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 3mwv_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVXXX DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS 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 0.000 174.552 174.600 -0.080 0.000 1.055 1 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 1 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 2 M N 3.161 122.705 119.600 -0.092 0.000 2.200 2 M HA 0.272 4.746 4.480 -0.011 0.000 0.355 2 M C 1.909 178.065 176.300 -0.240 0.000 1.283 2 M CA -0.045 55.179 55.300 -0.127 0.000 1.124 2 M CB 0.655 33.205 32.600 -0.083 0.000 1.625 2 M HN 1.064 nan 8.290 nan 0.000 0.463 3 S N 3.220 118.694 115.700 -0.377 0.000 2.383 3 S HA -0.112 4.351 4.470 -0.011 0.000 0.229 3 S C 0.152 174.277 174.600 -0.791 0.000 1.030 3 S CA 1.047 58.892 58.200 -0.591 0.000 1.002 3 S CB -0.185 62.582 63.200 -0.722 0.000 0.829 3 S HN 0.646 nan 8.310 nan 0.000 0.467 4 Y N -0.511 119.606 120.300 -0.304 0.000 2.597 4 Y HA 0.600 5.143 4.550 -0.011 0.000 0.340 4 Y C -0.260 175.308 175.900 -0.553 0.000 1.097 4 Y CA -1.060 56.732 58.100 -0.513 0.000 1.037 4 Y CB 1.971 39.967 38.460 -0.773 0.000 1.305 4 Y HN -0.149 nan 8.280 nan 0.000 0.463 5 T N 1.148 115.391 114.554 -0.518 0.000 2.886 5 T HA 0.424 4.768 4.350 -0.011 0.000 0.292 5 T C -1.615 172.784 174.700 -0.502 0.000 1.012 5 T CA -0.823 61.066 62.100 -0.351 0.000 0.982 5 T CB 0.632 69.419 68.868 -0.135 0.000 1.018 5 T HN 0.458 nan 8.240 nan 0.000 0.451 6 W N 1.320 122.672 121.300 0.086 0.000 2.632 6 W HA 0.413 5.066 4.660 -0.011 0.000 0.328 6 W C 1.475 178.021 176.519 0.045 0.000 1.044 6 W CA -0.939 56.442 57.345 0.060 0.000 1.225 6 W CB 1.198 30.679 29.460 0.036 0.000 1.396 6 W HN 0.785 nan 8.180 nan 0.000 0.499 7 T N -1.973 112.748 114.554 0.278 0.000 3.035 7 T HA 0.308 4.652 4.350 -0.011 0.000 0.259 7 T C 1.437 176.221 174.700 0.140 0.000 1.078 7 T CA 1.095 63.292 62.100 0.163 0.000 1.132 7 T CB 0.007 68.950 68.868 0.125 0.000 0.900 7 T HN 1.104 nan 8.240 nan 0.000 0.480 8 G N 1.125 110.018 108.800 0.156 0.000 2.380 8 G HA2 0.119 4.073 3.960 -0.011 0.000 0.197 8 G HA3 0.119 4.073 3.960 -0.011 0.000 0.197 8 G C 0.353 175.285 174.900 0.054 0.000 1.001 8 G CA -0.144 45.007 45.100 0.084 0.000 0.668 8 G HN 1.019 nan 8.290 nan 0.000 0.483 9 A N 1.108 123.972 122.820 0.073 0.000 2.498 9 A HA 0.646 4.959 4.320 -0.011 0.000 0.239 9 A C 0.757 178.358 177.584 0.028 0.000 1.068 9 A CA 0.223 52.289 52.037 0.048 0.000 0.766 9 A CB 0.129 19.164 19.000 0.058 0.000 1.003 9 A HN 0.868 nan 8.150 nan 0.000 0.497 10 L N 1.804 123.027 121.223 0.000 0.000 2.439 10 L HA 0.302 4.636 4.340 -0.011 0.000 0.261 10 L C 0.117 176.973 176.870 -0.024 0.000 1.153 10 L CA -0.291 54.530 54.840 -0.032 0.000 0.808 10 L CB 0.583 42.623 42.059 -0.031 0.000 1.126 10 L HN 0.545 nan 8.230 nan 0.000 0.460 11 I N 1.628 122.164 120.570 -0.057 0.000 2.322 11 I HA 0.113 4.277 4.170 -0.011 0.000 0.292 11 I C 0.432 176.537 176.117 -0.020 0.000 1.060 11 I CA -0.052 61.227 61.300 -0.036 0.000 1.309 11 I CB 0.718 38.672 38.000 -0.076 0.000 1.415 11 I HN 0.687 nan 8.210 nan 0.000 0.492 12 T N 4.915 119.469 114.554 0.000 0.000 2.945 12 T HA 0.622 4.966 4.350 -0.011 0.000 0.286 12 T C -2.542 172.171 174.700 0.021 0.000 1.025 12 T CA -2.003 60.101 62.100 0.008 0.000 1.039 12 T CB 1.920 70.793 68.868 0.008 0.000 1.068 12 T HN 0.269 nan 8.240 nan 0.000 0.497 13 P HA 0.299 nan 4.420 nan 0.000 0.282 13 P C 0.704 178.025 177.300 0.035 0.000 1.259 13 P CA -0.810 62.312 63.100 0.036 0.000 0.826 13 P CB 1.077 32.799 31.700 0.036 0.000 1.064 14 C N -0.524 118.802 119.300 0.043 0.000 2.780 14 C HA 0.751 5.204 4.460 -0.011 0.000 0.267 14 C C 0.852 175.861 174.990 0.032 0.000 1.266 14 C CA 0.141 59.182 59.018 0.038 0.000 1.709 14 C CB -1.126 26.643 27.740 0.048 0.000 1.975 14 C HN 0.723 nan 8.230 nan 0.000 0.582 15 A N 0.004 122.846 122.820 0.036 0.000 2.511 15 A HA 0.767 5.080 4.320 -0.011 0.000 0.293 15 A C -0.398 177.211 177.584 0.042 0.000 1.098 15 A CA -0.047 52.011 52.037 0.035 0.000 0.643 15 A CB -0.359 18.662 19.000 0.035 0.000 1.302 15 A HN 1.421 nan 8.150 nan 0.000 0.446 16 A N -0.018 122.827 122.820 0.042 0.000 2.561 16 A HA 0.476 4.789 4.320 -0.011 0.000 0.234 16 A C 0.009 177.634 177.584 0.067 0.000 1.055 16 A CA 0.671 52.738 52.037 0.050 0.000 0.756 16 A CB -0.341 18.688 19.000 0.047 0.000 0.986 16 A HN 0.586 nan 8.150 nan 0.000 0.505 17 E N 1.549 121.795 120.200 0.077 0.000 2.165 17 E HA 0.287 4.630 4.350 -0.011 0.000 0.266 17 E C -0.931 175.750 176.600 0.136 0.000 0.889 17 E CA -0.732 55.728 56.400 0.101 0.000 0.756 17 E CB 1.362 31.113 29.700 0.084 0.000 1.131 17 E HN 0.616 nan 8.360 nan 0.000 0.411 18 E N 1.335 121.654 120.200 0.198 0.000 2.283 18 E HA 0.095 4.438 4.350 -0.011 0.000 0.278 18 E C 0.350 177.174 176.600 0.374 0.000 1.027 18 E CA -0.072 56.493 56.400 0.275 0.000 0.843 18 E CB 1.541 31.434 29.700 0.322 0.000 1.062 18 E HN 0.577 nan 8.360 nan 0.000 0.401 19 S N 1.603 117.507 115.700 0.340 0.000 2.578 19 S HA 0.235 4.699 4.470 -0.011 0.000 0.228 19 S C 0.442 175.296 174.600 0.424 0.000 1.022 19 S CA -0.249 58.142 58.200 0.319 0.000 0.967 19 S CB 0.691 64.016 63.200 0.207 0.000 0.914 19 S HN 0.271 nan 8.310 nan 0.000 0.515 20 K N 0.518 121.200 120.400 0.469 0.000 2.495 20 K HA 0.517 4.831 4.320 -0.011 0.000 0.268 20 K C -1.201 175.544 176.600 0.241 0.000 1.008 20 K CA -0.895 55.646 56.287 0.424 0.000 0.882 20 K CB 1.587 34.235 32.500 0.246 0.000 1.443 20 K HN 0.051 nan 8.250 nan 0.000 0.447 21 L N 2.357 123.694 121.223 0.191 0.000 2.483 21 L HA 0.140 4.474 4.340 -0.011 0.000 0.276 21 L C -2.051 174.775 176.870 -0.074 0.000 1.213 21 L CA -1.616 53.192 54.840 -0.053 0.000 0.843 21 L CB -0.190 41.926 42.059 0.095 0.000 1.107 21 L HN 0.277 nan 8.230 nan 0.000 0.487 22 P HA -0.076 nan 4.420 nan 0.000 0.263 22 P C -0.103 177.169 177.300 -0.047 0.000 1.175 22 P CA -0.122 62.912 63.100 -0.111 0.000 0.761 22 P CB 0.218 31.836 31.700 -0.138 0.000 0.794 23 I N 4.391 124.949 120.570 -0.019 0.000 2.907 23 I HA -0.114 4.050 4.170 -0.011 0.000 0.285 23 I C 0.322 176.418 176.117 -0.034 0.000 1.189 23 I CA 0.440 61.739 61.300 -0.001 0.000 1.376 23 I CB -1.499 36.508 38.000 0.012 0.000 1.420 23 I HN 0.462 nan 8.210 nan 0.000 0.544 24 N N 7.952 126.612 118.700 -0.068 0.000 2.913 24 N HA -0.198 4.535 4.740 -0.011 0.000 0.305 24 N C -1.846 173.619 175.510 -0.075 0.000 1.084 24 N CA 0.306 53.290 53.050 -0.111 0.000 0.811 24 N CB -0.341 38.066 38.487 -0.132 0.000 0.984 24 N HN 0.502 nan 8.380 nan 0.000 0.605 25 P HA 0.339 nan 4.420 nan 0.000 0.175 25 P C 0.507 177.774 177.300 -0.054 0.000 1.001 25 P CA -0.039 63.030 63.100 -0.053 0.000 0.860 25 P CB 0.834 32.505 31.700 -0.049 0.000 0.739 26 L N -2.538 118.654 121.223 -0.051 0.000 2.307 26 L HA 0.395 4.728 4.340 -0.011 0.000 0.252 26 L C 0.573 177.420 176.870 -0.039 0.000 1.191 26 L CA -0.420 54.395 54.840 -0.041 0.000 1.206 26 L CB 0.772 42.814 42.059 -0.029 0.000 1.687 26 L HN 0.107 nan 8.230 nan 0.000 0.520 27 S N -0.155 115.537 115.700 -0.013 0.000 3.084 27 S HA -0.206 4.257 4.470 -0.011 0.000 0.277 27 S C 0.730 175.329 174.600 -0.002 0.000 1.295 27 S CA 1.278 59.481 58.200 0.005 0.000 1.170 27 S CB -1.085 62.108 63.200 -0.011 0.000 1.412 27 S HN 0.804 nan 8.310 nan 0.000 0.669 28 N N 1.380 120.066 118.700 -0.025 0.000 2.422 28 N HA 0.137 4.871 4.740 -0.011 0.000 0.181 28 N C 0.320 175.821 175.510 -0.014 0.000 1.080 28 N CA 0.924 53.950 53.050 -0.040 0.000 0.893 28 N CB 0.193 38.635 38.487 -0.075 0.000 0.973 28 N HN 0.682 nan 8.380 nan 0.000 0.456 29 S N -0.073 115.632 115.700 0.009 0.000 2.548 29 S HA 0.377 4.841 4.470 -0.011 0.000 0.277 29 S C 0.824 175.436 174.600 0.021 0.000 1.315 29 S CA -0.253 57.975 58.200 0.047 0.000 1.050 29 S CB 1.645 64.910 63.200 0.109 0.000 0.918 29 S HN 0.338 nan 8.310 nan 0.000 0.497 30 L N 0.679 121.909 121.223 0.011 0.000 2.681 30 L HA -0.154 4.180 4.340 -0.011 0.000 0.468 30 L C -0.989 175.903 176.870 0.037 0.000 2.593 30 L CA 2.223 57.029 54.840 -0.057 0.000 2.807 30 L CB -1.572 40.233 42.059 -0.423 0.000 2.072 30 L HN 1.110 nan 8.230 nan 0.000 0.824 31 L N -1.623 119.606 121.223 0.010 0.000 2.386 31 L HA 0.739 5.072 4.340 -0.011 0.000 0.271 31 L C 0.831 177.714 176.870 0.021 0.000 0.993 31 L CA -0.197 54.659 54.840 0.026 0.000 0.819 31 L CB 1.699 43.792 42.059 0.055 0.000 1.294 31 L HN 0.260 nan 8.230 nan 0.000 0.414 32 R N -0.222 120.251 120.500 -0.044 0.000 2.156 32 R HA 0.212 4.546 4.340 -0.011 0.000 0.207 32 R C 0.164 176.548 176.300 0.139 0.000 1.040 32 R CA 0.614 56.696 56.100 -0.031 0.000 1.013 32 R CB -0.051 30.157 30.300 -0.154 0.000 0.931 32 R HN 0.758 nan 8.270 nan 0.000 0.465 33 H N 1.565 120.729 119.070 0.157 0.000 2.768 33 H HA 0.016 4.565 4.556 -0.011 0.000 0.219 33 H C 0.928 176.325 175.328 0.115 0.000 1.898 33 H CA -0.471 55.652 56.048 0.125 0.000 1.313 33 H CB 0.063 29.862 29.762 0.063 0.000 1.701 33 H HN 0.365 nan 8.280 nan 0.000 0.534 34 H N 0.181 119.349 119.070 0.164 0.000 2.431 34 H HA -0.160 4.389 4.556 -0.011 0.000 0.297 34 H C 0.806 176.225 175.328 0.152 0.000 1.115 34 H CA 0.948 57.078 56.048 0.137 0.000 1.277 34 H CB -0.069 29.752 29.762 0.099 0.000 1.372 34 H HN 0.438 nan 8.280 nan 0.000 0.516 35 N N 0.430 118.934 118.700 -0.327 0.000 2.571 35 N HA -0.033 4.700 4.740 -0.011 0.000 0.189 35 N C 1.294 176.806 175.510 0.004 0.000 1.154 35 N CA 0.417 53.362 53.050 -0.175 0.000 0.907 35 N CB 0.045 38.376 38.487 -0.260 0.000 0.977 35 N HN 0.409 nan 8.380 nan 0.000 0.449 36 M N -0.070 119.575 119.600 0.076 0.000 2.501 36 M HA 0.128 4.601 4.480 -0.011 0.000 0.261 36 M C 0.275 176.709 176.300 0.223 0.000 1.129 36 M CA 0.298 55.675 55.300 0.128 0.000 1.126 36 M CB 0.126 32.806 32.600 0.132 0.000 1.359 36 M HN -0.265 nan 8.290 nan 0.000 0.471 37 V N 1.975 122.030 119.914 0.235 0.000 2.465 37 V HA 0.244 4.358 4.120 -0.011 0.000 0.279 37 V C -0.607 175.699 176.094 0.353 0.000 1.045 37 V CA -0.620 61.840 62.300 0.267 0.000 0.938 37 V CB 0.415 32.399 31.823 0.268 0.000 0.986 37 V HN 0.399 nan 8.190 nan 0.000 0.467 38 Y N 2.598 122.980 120.300 0.136 0.000 2.588 38 Y HA 0.909 5.453 4.550 -0.010 0.000 0.343 38 Y C -0.513 175.348 175.900 -0.064 0.000 1.065 38 Y CA -1.528 56.636 58.100 0.106 0.000 1.038 38 Y CB 1.650 40.169 38.460 0.098 0.000 1.297 38 Y HN 0.692 nan 8.280 nan 0.000 0.467 39 A N 1.705 124.454 122.820 -0.119 0.000 2.355 39 A HA 0.669 4.983 4.320 -0.011 0.000 0.317 39 A C -0.173 177.397 177.584 -0.023 0.000 1.094 39 A CA -0.415 51.378 52.037 -0.408 0.000 0.764 39 A CB 0.578 19.096 19.000 -0.804 0.000 1.230 39 A HN 1.128 nan 8.150 nan 0.000 0.448 40 T N 0.247 114.796 114.554 -0.010 0.000 2.898 40 T HA 0.565 4.909 4.350 -0.011 0.000 0.301 40 T C 0.456 175.195 174.700 0.064 0.000 1.049 40 T CA 0.471 62.649 62.100 0.129 0.000 1.095 40 T CB 0.734 69.700 68.868 0.164 0.000 0.976 40 T HN 1.512 nan 8.240 nan 0.000 0.539 41 T N -2.103 112.500 114.554 0.082 0.000 2.804 41 T HA 0.483 4.826 4.350 -0.011 0.000 0.290 41 T C 1.383 176.111 174.700 0.047 0.000 1.099 41 T CA -0.224 61.912 62.100 0.061 0.000 1.011 41 T CB 1.115 70.025 68.868 0.071 0.000 1.291 41 T HN 0.776 nan 8.240 nan 0.000 0.523 42 S N -0.215 115.507 115.700 0.036 0.000 2.469 42 S HA -0.102 4.361 4.470 -0.011 0.000 0.238 42 S C 1.786 176.387 174.600 0.003 0.000 0.998 42 S CA 0.450 58.659 58.200 0.016 0.000 0.957 42 S CB -0.699 62.510 63.200 0.015 0.000 0.764 42 S HN 0.702 nan 8.310 nan 0.000 0.514 43 R N 1.505 122.014 120.500 0.016 0.000 2.152 43 R HA -0.033 4.300 4.340 -0.011 0.000 0.232 43 R C 2.157 178.453 176.300 -0.006 0.000 1.117 43 R CA 1.511 57.615 56.100 0.006 0.000 0.981 43 R CB -0.388 29.924 30.300 0.020 0.000 0.870 43 R HN 0.722 nan 8.270 nan 0.000 0.451 44 S N -0.866 114.836 115.700 0.003 0.000 2.557 44 S HA 0.252 4.715 4.470 -0.011 0.000 0.223 44 S C 1.734 176.316 174.600 -0.030 0.000 0.969 44 S CA 0.132 58.328 58.200 -0.007 0.000 0.927 44 S CB 0.892 64.105 63.200 0.021 0.000 0.806 44 S HN 0.268 nan 8.310 nan 0.000 0.489 45 A N 2.339 125.131 122.820 -0.046 0.000 1.917 45 A HA -0.107 4.206 4.320 -0.011 0.000 0.219 45 A C 2.416 179.908 177.584 -0.153 0.000 1.182 45 A CA 2.002 53.986 52.037 -0.089 0.000 0.633 45 A CB -1.496 17.444 19.000 -0.101 0.000 0.819 45 A HN 0.599 nan 8.150 nan 0.000 0.448 46 S N -0.589 115.018 115.700 -0.155 0.000 2.370 46 S HA -0.144 4.319 4.470 -0.011 0.000 0.226 46 S C 1.908 176.422 174.600 -0.145 0.000 1.033 46 S CA 1.619 59.705 58.200 -0.190 0.000 1.011 46 S CB -0.519 62.597 63.200 -0.140 0.000 0.852 46 S HN 0.497 nan 8.310 nan 0.000 0.457 47 L N 0.752 121.923 121.223 -0.087 0.000 2.046 47 L HA -0.066 4.268 4.340 -0.011 0.000 0.208 47 L C 2.792 179.638 176.870 -0.040 0.000 1.077 47 L CA 1.559 56.368 54.840 -0.052 0.000 0.747 47 L CB -0.522 41.518 42.059 -0.032 0.000 0.896 47 L HN 0.264 nan 8.230 nan 0.000 0.432 48 R N 0.579 121.052 120.500 -0.045 0.000 2.081 48 R HA -0.167 4.167 4.340 -0.011 0.000 0.235 48 R C 2.181 178.463 176.300 -0.030 0.000 1.131 48 R CA 1.594 57.684 56.100 -0.018 0.000 0.960 48 R CB -0.454 29.838 30.300 -0.013 0.000 0.856 48 R HN 0.398 nan 8.270 nan 0.000 0.436 49 Q N 0.200 119.916 119.800 -0.139 0.000 2.096 49 Q HA -0.205 4.128 4.340 -0.011 0.000 0.204 49 Q C 2.005 178.006 176.000 0.000 0.000 0.982 49 Q CA 2.005 57.691 55.803 -0.195 0.000 0.850 49 Q CB -0.285 28.064 28.738 -0.648 0.000 0.901 49 Q HN 0.371 nan 8.270 nan 0.000 0.422 50 K N 1.344 121.733 120.400 -0.019 0.000 2.147 50 K HA -0.205 4.108 4.320 -0.011 0.000 0.205 50 K C 2.023 178.705 176.600 0.137 0.000 1.049 50 K CA 1.337 57.662 56.287 0.064 0.000 0.936 50 K CB 0.020 32.534 32.500 0.023 0.000 0.722 50 K HN -0.015 nan 8.250 nan 0.000 0.446 51 K N 0.667 121.140 120.400 0.121 0.000 2.103 51 K HA -0.063 4.250 4.320 -0.011 0.000 0.204 51 K C 1.755 178.536 176.600 0.301 0.000 1.052 51 K CA 1.260 57.646 56.287 0.166 0.000 0.945 51 K CB 0.207 32.774 32.500 0.112 0.000 0.722 51 K HN 0.194 nan 8.250 nan 0.000 0.443 52 V N -1.170 118.924 119.914 0.300 0.000 3.623 52 V HA 0.112 4.226 4.120 -0.011 0.000 0.271 52 V C 0.241 176.568 176.094 0.388 0.000 1.248 52 V CA 0.136 62.679 62.300 0.405 0.000 1.156 52 V CB 0.045 32.070 31.823 0.336 0.000 0.870 52 V HN -0.004 nan 8.190 nan 0.000 0.453 53 T N 4.495 119.293 114.554 0.406 0.000 2.738 53 T HA 0.702 5.045 4.350 -0.011 0.000 0.298 53 T C -0.742 174.154 174.700 0.326 0.000 0.962 53 T CA 0.020 62.322 62.100 0.336 0.000 0.972 53 T CB 0.162 69.307 68.868 0.462 0.000 0.928 53 T HN 0.670 nan 8.240 nan 0.000 0.474 54 F N 0.066 120.109 119.950 0.156 0.000 2.770 54 F HA 0.570 5.091 4.527 -0.011 0.000 0.313 54 F C -1.365 174.464 175.800 0.048 0.000 1.154 54 F CA -1.715 56.339 58.000 0.090 0.000 0.923 54 F CB 0.711 39.756 39.000 0.076 0.000 1.301 54 F HN 0.272 nan 8.300 nan 0.000 0.449 55 D N 0.946 121.513 120.400 0.278 0.000 2.308 55 D HA 0.478 5.111 4.640 -0.011 0.000 0.251 55 D C -0.814 175.637 176.300 0.252 0.000 1.127 55 D CA -0.040 54.049 54.000 0.149 0.000 0.876 55 D CB 0.846 41.709 40.800 0.104 0.000 1.176 55 D HN 0.574 nan 8.370 nan 0.000 0.446 56 R N 2.713 123.288 120.500 0.125 0.000 2.294 56 R HA 0.528 4.862 4.340 -0.011 0.000 0.319 56 R C -0.971 175.369 176.300 0.067 0.000 0.984 56 R CA -0.743 55.445 56.100 0.146 0.000 0.861 56 R CB 0.994 31.339 30.300 0.074 0.000 1.104 56 R HN 0.360 nan 8.270 nan 0.000 0.451 57 L N 2.624 123.882 121.223 0.059 0.000 2.324 57 L HA 0.355 4.689 4.340 -0.011 0.000 0.274 57 L C -0.827 176.046 176.870 0.004 0.000 1.012 57 L CA -0.004 54.849 54.840 0.021 0.000 0.859 57 L CB 1.215 43.283 42.059 0.016 0.000 1.224 57 L HN 0.574 nan 8.230 nan 0.000 0.429 58 Q N 3.075 122.870 119.800 -0.009 0.000 2.271 58 Q HA 0.706 5.039 4.340 -0.011 0.000 0.258 58 Q C -1.666 174.313 176.000 -0.035 0.000 0.936 58 Q CA -0.636 55.153 55.803 -0.022 0.000 0.909 58 Q CB 1.819 30.534 28.738 -0.039 0.000 1.253 58 Q HN 0.455 nan 8.270 nan 0.000 0.440 59 V N 5.800 125.696 119.914 -0.028 0.000 2.443 59 V HA 0.389 4.503 4.120 -0.011 0.000 0.293 59 V C -0.505 175.594 176.094 0.009 0.000 1.021 59 V CA -0.667 61.616 62.300 -0.028 0.000 0.848 59 V CB 1.409 33.211 31.823 -0.035 0.000 0.998 59 V HN 0.750 nan 8.190 nan 0.000 0.424 60 L N 4.780 125.977 121.223 -0.044 0.000 2.334 60 L HA 0.752 5.086 4.340 -0.011 0.000 0.275 60 L C -0.186 176.721 176.870 0.063 0.000 1.036 60 L CA -0.491 54.309 54.840 -0.067 0.000 0.807 60 L CB 1.675 43.533 42.059 -0.335 0.000 1.231 60 L HN 0.778 nan 8.230 nan 0.000 0.438 61 D N -1.384 119.131 120.400 0.191 0.000 2.727 61 D HA 0.209 4.843 4.640 -0.011 0.000 0.264 61 D C 0.091 176.476 176.300 0.142 0.000 1.101 61 D CA -0.626 53.464 54.000 0.150 0.000 1.122 61 D CB 0.604 41.504 40.800 0.166 0.000 1.390 61 D HN 0.282 nan 8.370 nan 0.000 0.606 62 D N -1.290 119.131 120.400 0.036 0.000 2.178 62 D HA -0.145 4.488 4.640 -0.011 0.000 0.201 62 D C 1.667 177.980 176.300 0.021 0.000 0.980 62 D CA 1.144 55.136 54.000 -0.013 0.000 0.842 62 D CB -0.188 40.545 40.800 -0.112 0.000 0.948 62 D HN 0.402 nan 8.370 nan 0.000 0.472 63 H N -0.540 118.604 119.070 0.124 0.000 2.353 63 H HA -0.152 4.398 4.556 -0.011 0.000 0.300 63 H C 2.011 177.385 175.328 0.078 0.000 1.090 63 H CA 0.996 57.109 56.048 0.108 0.000 1.327 63 H CB -0.594 29.262 29.762 0.155 0.000 1.383 63 H HN 0.311 nan 8.280 nan 0.000 0.508 64 Y N 1.903 122.252 120.300 0.083 0.000 2.145 64 Y HA -0.200 4.344 4.550 -0.010 0.000 0.286 64 Y C 2.693 178.550 175.900 -0.072 0.000 1.145 64 Y CA 1.524 59.543 58.100 -0.136 0.000 1.148 64 Y CB -0.081 38.197 38.460 -0.303 0.000 0.981 64 Y HN -0.059 nan 8.280 nan 0.000 0.507 65 R N 0.127 120.704 120.500 0.128 0.000 2.096 65 R HA -0.157 4.176 4.340 -0.011 0.000 0.235 65 R C 1.785 178.062 176.300 -0.039 0.000 1.127 65 R CA 1.490 57.610 56.100 0.034 0.000 0.968 65 R CB -0.336 30.016 30.300 0.088 0.000 0.861 65 R HN 0.437 nan 8.270 nan 0.000 0.440 66 D N 0.120 120.518 120.400 -0.004 0.000 2.097 66 D HA -0.118 4.515 4.640 -0.011 0.000 0.195 66 D C 1.992 178.272 176.300 -0.033 0.000 0.989 66 D CA 1.115 55.114 54.000 -0.002 0.000 0.827 66 D CB -0.218 40.607 40.800 0.041 0.000 0.966 66 D HN -0.000 nan 8.370 nan 0.000 0.456 67 V N 1.341 121.219 119.914 -0.061 0.000 2.407 67 V HA -0.205 3.909 4.120 -0.011 0.000 0.248 67 V C 2.469 178.489 176.094 -0.124 0.000 1.055 67 V CA 0.968 63.218 62.300 -0.083 0.000 1.049 67 V CB -0.447 31.303 31.823 -0.121 0.000 0.662 67 V HN 0.125 nan 8.190 nan 0.000 0.455 68 L N 0.425 121.505 121.223 -0.238 0.000 2.017 68 L HA -0.177 4.157 4.340 -0.011 0.000 0.208 68 L C 2.371 179.169 176.870 -0.119 0.000 1.073 68 L CA 1.998 56.694 54.840 -0.238 0.000 0.745 68 L CB -0.787 41.068 42.059 -0.341 0.000 0.894 68 L HN 0.216 nan 8.230 nan 0.000 0.432 69 K N -0.417 119.932 120.400 -0.085 0.000 2.063 69 K HA -0.197 4.116 4.320 -0.011 0.000 0.208 69 K C 1.998 178.579 176.600 -0.033 0.000 1.048 69 K CA 1.932 58.191 56.287 -0.047 0.000 0.928 69 K CB -0.219 32.264 32.500 -0.029 0.000 0.713 69 K HN 0.484 nan 8.250 nan 0.000 0.442 70 E N 0.472 120.658 120.200 -0.024 0.000 2.077 70 E HA -0.165 4.179 4.350 -0.011 0.000 0.193 70 E C 2.041 178.639 176.600 -0.003 0.000 0.989 70 E CA 1.269 57.667 56.400 -0.003 0.000 0.800 70 E CB -0.035 29.674 29.700 0.016 0.000 0.746 70 E HN 0.282 nan 8.360 nan 0.000 0.452 71 M N 0.475 120.069 119.600 -0.010 0.000 2.132 71 M HA -0.160 4.314 4.480 -0.011 0.000 0.263 71 M C 2.099 178.371 176.300 -0.047 0.000 1.065 71 M CA 1.461 56.747 55.300 -0.023 0.000 1.122 71 M CB -0.122 32.464 32.600 -0.024 0.000 1.365 71 M HN -0.066 nan 8.290 nan 0.000 0.411 72 K N 0.415 120.785 120.400 -0.049 0.000 2.097 72 K HA -0.080 4.233 4.320 -0.011 0.000 0.206 72 K C 2.102 178.683 176.600 -0.031 0.000 1.049 72 K CA 1.392 57.652 56.287 -0.045 0.000 0.933 72 K CB -0.327 32.146 32.500 -0.044 0.000 0.717 72 K HN 0.294 nan 8.250 nan 0.000 0.442 73 A N 2.032 124.837 122.820 -0.025 0.000 1.940 73 A HA -0.213 4.101 4.320 -0.011 0.000 0.219 73 A C 1.871 179.443 177.584 -0.020 0.000 1.176 73 A CA 1.568 53.594 52.037 -0.017 0.000 0.631 73 A CB -0.250 18.743 19.000 -0.011 0.000 0.814 73 A HN 0.207 nan 8.150 nan 0.000 0.446 74 K N -0.550 119.834 120.400 -0.027 0.000 2.076 74 K HA 0.085 4.399 4.320 -0.011 0.000 0.204 74 K C 2.276 178.850 176.600 -0.042 0.000 1.051 74 K CA 0.873 57.139 56.287 -0.035 0.000 0.949 74 K CB -0.282 32.190 32.500 -0.047 0.000 0.726 74 K HN 0.405 nan 8.250 nan 0.000 0.443 75 A N 1.351 124.144 122.820 -0.045 0.000 2.024 75 A HA -0.143 4.170 4.320 -0.011 0.000 0.220 75 A C 2.089 179.661 177.584 -0.021 0.000 1.164 75 A CA 1.599 53.613 52.037 -0.038 0.000 0.643 75 A CB -0.499 18.481 19.000 -0.033 0.000 0.806 75 A HN 0.153 nan 8.150 nan 0.000 0.451 76 S N -0.311 115.378 115.700 -0.018 0.000 2.465 76 S HA -0.125 4.338 4.470 -0.011 0.000 0.241 76 S C 1.961 176.555 174.600 -0.011 0.000 1.000 76 S CA 1.692 59.886 58.200 -0.010 0.000 0.964 76 S CB -0.517 62.677 63.200 -0.010 0.000 0.763 76 S HN 0.924 nan 8.310 nan 0.000 0.512 77 T N -0.995 113.549 114.554 -0.017 0.000 3.100 77 T HA 0.187 4.530 4.350 -0.011 0.000 0.253 77 T C 0.542 175.231 174.700 -0.018 0.000 1.118 77 T CA -0.078 62.012 62.100 -0.017 0.000 1.058 77 T CB -0.255 68.600 68.868 -0.021 0.000 0.953 77 T HN 0.032 nan 8.240 nan 0.000 0.515 78 V N 1.826 121.728 119.914 -0.019 0.000 2.649 78 V HA 0.413 4.526 4.120 -0.011 0.000 0.292 78 V C 0.065 176.153 176.094 -0.009 0.000 1.055 78 V CA -0.820 61.468 62.300 -0.020 0.000 1.023 78 V CB 1.277 33.084 31.823 -0.027 0.000 0.992 78 V HN 0.401 nan 8.190 nan 0.000 0.480 79 K N 3.583 123.977 120.400 -0.009 0.000 2.483 79 K HA 0.717 5.031 4.320 -0.011 0.000 0.256 79 K C -0.574 176.025 176.600 -0.002 0.000 0.961 79 K CA -0.370 55.917 56.287 -0.001 0.000 0.873 79 K CB 1.283 33.782 32.500 -0.001 0.000 1.107 79 K HN 0.838 nan 8.250 nan 0.000 0.432 80 A N 4.333 127.155 122.820 0.003 0.000 2.312 80 A HA 0.493 4.806 4.320 -0.011 0.000 0.326 80 A C -0.855 176.739 177.584 0.017 0.000 1.172 80 A CA -0.734 51.305 52.037 0.003 0.000 0.821 80 A CB 0.710 19.709 19.000 -0.002 0.000 1.166 80 A HN 0.754 nan 8.150 nan 0.000 0.493 81 K N 0.866 121.278 120.400 0.020 0.000 2.123 81 K HA 0.477 4.790 4.320 -0.011 0.000 0.259 81 K C -1.044 175.577 176.600 0.036 0.000 0.960 81 K CA -0.779 55.523 56.287 0.025 0.000 0.872 81 K CB 1.774 34.285 32.500 0.019 0.000 1.079 81 K HN 0.512 nan 8.250 nan 0.000 0.440 82 L N 3.154 124.393 121.223 0.027 0.000 2.331 82 L HA 0.221 4.554 4.340 -0.011 0.000 0.278 82 L C -0.924 175.929 176.870 -0.027 0.000 1.106 82 L CA -0.270 54.579 54.840 0.016 0.000 0.824 82 L CB 0.433 42.498 42.059 0.009 0.000 1.142 82 L HN 0.420 nan 8.230 nan 0.000 0.443 83 L N 3.674 124.872 121.223 -0.042 0.000 2.375 83 L HA 0.457 4.791 4.340 -0.011 0.000 0.271 83 L C 0.419 177.195 176.870 -0.156 0.000 1.107 83 L CA 0.360 55.158 54.840 -0.070 0.000 0.806 83 L CB 1.494 43.525 42.059 -0.046 0.000 1.146 83 L HN 0.868 nan 8.230 nan 0.000 0.447 84 S N 2.693 118.308 115.700 -0.142 0.000 2.632 84 S HA 0.287 4.750 4.470 -0.011 0.000 0.267 84 S C 1.462 175.949 174.600 -0.188 0.000 1.276 84 S CA -0.758 57.337 58.200 -0.174 0.000 0.998 84 S CB 0.636 63.761 63.200 -0.126 0.000 0.953 84 S HN 0.430 nan 8.310 nan 0.000 0.547 85 I N 1.629 122.076 120.570 -0.206 0.000 2.151 85 I HA -0.185 3.979 4.170 -0.011 0.000 0.243 85 I C 2.592 178.628 176.117 -0.135 0.000 1.080 85 I CA 1.647 62.838 61.300 -0.182 0.000 1.339 85 I CB -1.736 36.164 38.000 -0.168 0.000 1.039 85 I HN 0.781 nan 8.210 nan 0.000 0.409 86 E N 1.472 121.601 120.200 -0.119 0.000 2.051 86 E HA -0.232 4.111 4.350 -0.011 0.000 0.192 86 E C 1.857 178.396 176.600 -0.101 0.000 0.991 86 E CA 1.258 57.599 56.400 -0.097 0.000 0.799 86 E CB -0.678 28.972 29.700 -0.082 0.000 0.748 86 E HN 0.599 nan 8.360 nan 0.000 0.449 87 E N 1.253 121.386 120.200 -0.111 0.000 2.077 87 E HA -0.106 4.238 4.350 -0.011 0.000 0.193 87 E C 2.119 178.622 176.600 -0.162 0.000 0.989 87 E CA 1.177 57.502 56.400 -0.124 0.000 0.800 87 E CB -0.179 29.452 29.700 -0.115 0.000 0.746 87 E HN 0.346 nan 8.360 nan 0.000 0.452 88 A N 0.679 123.405 122.820 -0.156 0.000 1.930 88 A HA -0.162 4.151 4.320 -0.011 0.000 0.217 88 A C 2.376 179.882 177.584 -0.131 0.000 1.175 88 A CA 0.998 52.938 52.037 -0.161 0.000 0.627 88 A CB -0.716 18.211 19.000 -0.121 0.000 0.815 88 A HN 0.353 nan 8.150 nan 0.000 0.443 89 C N -0.662 118.575 119.300 -0.105 0.000 2.425 89 C HA -0.046 4.408 4.460 -0.011 0.000 0.277 89 C C 2.616 177.557 174.990 -0.082 0.000 1.280 89 C CA 1.311 60.281 59.018 -0.080 0.000 1.744 89 C CB -0.985 26.711 27.740 -0.073 0.000 1.989 89 C HN 0.702 nan 8.230 nan 0.000 0.491 90 K N 0.503 120.851 120.400 -0.087 0.000 2.283 90 K HA -0.035 4.278 4.320 -0.011 0.000 0.202 90 K C 1.561 178.138 176.600 -0.039 0.000 1.048 90 K CA 0.980 57.231 56.287 -0.059 0.000 0.948 90 K CB -0.107 32.355 32.500 -0.064 0.000 0.742 90 K HN 0.494 nan 8.250 nan 0.000 0.458 91 L N 0.709 121.862 121.223 -0.116 0.000 2.554 91 L HA 0.023 4.356 4.340 -0.011 0.000 0.226 91 L C 0.312 177.129 176.870 -0.087 0.000 1.137 91 L CA 0.102 54.852 54.840 -0.150 0.000 0.863 91 L CB 0.156 41.998 42.059 -0.363 0.000 0.985 91 L HN 0.002 nan 8.230 nan 0.000 0.451 92 T N 1.764 116.268 114.554 -0.084 0.000 2.814 92 T HA 0.186 4.530 4.350 -0.011 0.000 0.297 92 T C -2.295 172.290 174.700 -0.192 0.000 0.956 92 T CA -1.055 60.984 62.100 -0.102 0.000 1.123 92 T CB 0.917 69.737 68.868 -0.080 0.000 0.902 92 T HN -0.131 nan 8.240 nan 0.000 0.528 93 P HA 0.135 nan 4.420 nan 0.000 0.268 93 P C -1.865 175.158 177.300 -0.463 0.000 1.204 93 P CA -1.320 61.535 63.100 -0.408 0.000 0.768 93 P CB 0.259 31.841 31.700 -0.195 0.000 0.842 94 P HA -0.158 nan 4.420 nan 0.000 0.217 94 P C 0.224 177.270 177.300 -0.424 0.000 1.148 94 P CA 1.651 64.392 63.100 -0.598 0.000 0.828 94 P CB -0.157 31.059 31.700 -0.807 0.000 0.783 95 H N -2.406 116.560 119.070 -0.173 0.000 2.488 95 H HA 0.295 4.845 4.556 -0.010 0.000 0.294 95 H C 0.423 175.688 175.328 -0.105 0.000 1.088 95 H CA -0.554 55.429 56.048 -0.108 0.000 1.086 95 H CB 0.154 29.867 29.762 -0.082 0.000 1.569 95 H HN -0.012 nan 8.280 nan 0.000 0.548 96 S N 1.350 117.025 115.700 -0.041 0.000 2.572 96 S HA 0.376 4.840 4.470 -0.011 0.000 0.279 96 S C 0.741 175.315 174.600 -0.043 0.000 1.341 96 S CA -0.644 57.517 58.200 -0.066 0.000 1.043 96 S CB 0.296 63.449 63.200 -0.079 0.000 0.887 96 S HN 0.521 nan 8.310 nan 0.000 0.516 97 A N 4.431 127.203 122.820 -0.080 0.000 2.567 97 A HA 0.200 4.514 4.320 -0.011 0.000 0.240 97 A C 0.611 178.192 177.584 -0.005 0.000 1.053 97 A CA 0.057 52.071 52.037 -0.038 0.000 0.755 97 A CB -0.258 18.713 19.000 -0.049 0.000 0.978 97 A HN 0.869 nan 8.150 nan 0.000 0.507 98 K N 2.043 122.436 120.400 -0.012 0.000 2.180 98 K HA 0.392 4.706 4.320 -0.011 0.000 0.251 98 K C 0.366 176.897 176.600 -0.115 0.000 1.014 98 K CA -0.007 56.243 56.287 -0.061 0.000 0.913 98 K CB 0.414 32.877 32.500 -0.061 0.000 1.008 98 K HN 0.459 nan 8.250 nan 0.000 0.490 99 S N -0.366 115.147 115.700 -0.313 0.000 2.617 99 S HA 0.042 4.505 4.470 -0.011 0.000 0.269 99 S C 0.807 175.221 174.600 -0.310 0.000 1.292 99 S CA -0.677 57.299 58.200 -0.374 0.000 1.010 99 S CB 1.045 63.679 63.200 -0.943 0.000 0.944 99 S HN 0.803 nan 8.310 nan 0.000 0.536 100 K N 2.013 122.257 120.400 -0.260 0.000 2.439 100 K HA 0.048 4.361 4.320 -0.011 0.000 0.197 100 K C -0.016 176.207 176.600 -0.628 0.000 1.041 100 K CA 0.915 56.958 56.287 -0.406 0.000 0.970 100 K CB -0.140 32.081 32.500 -0.466 0.000 0.773 100 K HN 0.697 nan 8.250 nan 0.000 0.479 101 F N 0.509 120.275 119.950 -0.307 0.000 2.713 101 F HA 0.277 4.798 4.527 -0.011 0.000 0.294 101 F C 1.032 176.744 175.800 -0.146 0.000 1.152 101 F CA 0.231 58.066 58.000 -0.275 0.000 1.385 101 F CB 0.882 39.566 39.000 -0.526 0.000 0.981 101 F HN 0.167 nan 8.300 nan 0.000 0.514 102 G N 0.678 109.429 108.800 -0.082 0.000 2.171 102 G HA2 -0.275 3.679 3.960 -0.011 0.000 0.238 102 G HA3 -0.275 3.679 3.960 -0.011 0.000 0.238 102 G C -0.486 174.497 174.900 0.139 0.000 1.039 102 G CA 0.108 45.223 45.100 0.026 0.000 0.759 102 G HN 0.566 nan 8.290 nan 0.000 0.501 103 Y N -2.697 117.616 120.300 0.022 0.000 2.558 103 Y HA 0.717 5.260 4.550 -0.011 0.000 0.333 103 Y C 0.291 176.211 175.900 0.033 0.000 1.125 103 Y CA -1.128 56.989 58.100 0.028 0.000 1.039 103 Y CB 0.492 38.974 38.460 0.037 0.000 1.331 103 Y HN 0.674 nan 8.280 nan 0.000 0.456 104 G N 0.406 109.302 108.800 0.159 0.000 2.887 104 G HA2 0.547 4.501 3.960 -0.011 0.000 0.277 104 G HA3 0.547 4.501 3.960 -0.011 0.000 0.277 104 G C 0.401 175.386 174.900 0.141 0.000 1.346 104 G CA -0.783 44.366 45.100 0.081 0.000 1.058 104 G HN 1.229 nan 8.290 nan 0.000 0.535 105 A N -0.500 122.358 122.820 0.063 0.000 1.940 105 A HA -0.049 4.264 4.320 -0.011 0.000 0.219 105 A C 2.200 179.783 177.584 -0.002 0.000 1.176 105 A CA 2.401 54.453 52.037 0.024 0.000 0.631 105 A CB -0.459 18.515 19.000 -0.044 0.000 0.814 105 A HN 0.537 nan 8.150 nan 0.000 0.446 106 K N 0.476 120.877 120.400 0.002 0.000 2.032 106 K HA -0.170 4.143 4.320 -0.011 0.000 0.209 106 K C 1.418 178.022 176.600 0.006 0.000 1.048 106 K CA 2.058 58.337 56.287 -0.014 0.000 0.927 106 K CB -0.340 32.164 32.500 0.007 0.000 0.712 106 K HN 0.483 nan 8.250 nan 0.000 0.441 107 D N -0.320 120.110 120.400 0.051 0.000 2.117 107 D HA -0.131 4.503 4.640 -0.011 0.000 0.197 107 D C 1.982 178.289 176.300 0.012 0.000 0.987 107 D CA 1.230 55.258 54.000 0.046 0.000 0.829 107 D CB -0.257 40.608 40.800 0.110 0.000 0.961 107 D HN 0.043 nan 8.370 nan 0.000 0.460 108 V N 1.442 121.386 119.914 0.050 0.000 2.287 108 V HA -0.259 3.855 4.120 -0.011 0.000 0.248 108 V C 2.478 178.552 176.094 -0.033 0.000 1.053 108 V CA 1.712 64.017 62.300 0.010 0.000 1.027 108 V CB -0.399 31.465 31.823 0.068 0.000 0.646 108 V HN 0.144 nan 8.190 nan 0.000 0.447 109 R N 0.218 120.693 120.500 -0.041 0.000 2.148 109 R HA -0.084 4.250 4.340 -0.011 0.000 0.227 109 R C 1.822 178.092 176.300 -0.050 0.000 1.103 109 R CA 1.259 57.323 56.100 -0.061 0.000 0.983 109 R CB -0.331 29.914 30.300 -0.092 0.000 0.874 109 R HN 0.509 nan 8.270 nan 0.000 0.451 110 N N 0.659 119.335 118.700 -0.041 0.000 2.412 110 N HA 0.068 4.802 4.740 -0.011 0.000 0.184 110 N C 0.201 175.686 175.510 -0.042 0.000 1.101 110 N CA 0.333 53.361 53.050 -0.036 0.000 0.881 110 N CB 0.315 38.786 38.487 -0.025 0.000 0.969 110 N HN 0.118 nan 8.380 nan 0.000 0.459 111 L N 0.921 122.112 121.223 -0.053 0.000 3.608 111 L HA -0.215 4.118 4.340 -0.011 0.000 0.422 111 L C 0.246 177.075 176.870 -0.068 0.000 1.260 111 L CA -0.132 54.668 54.840 -0.067 0.000 0.889 111 L CB -2.543 39.479 42.059 -0.062 0.000 1.821 111 L HN 0.147 nan 8.230 nan 0.000 0.884 112 S N -0.987 114.672 115.700 -0.068 0.000 2.569 112 S HA 0.215 4.678 4.470 -0.011 0.000 0.274 112 S C 1.498 176.046 174.600 -0.086 0.000 1.353 112 S CA 0.001 58.164 58.200 -0.061 0.000 1.023 112 S CB 1.644 64.817 63.200 -0.044 0.000 0.876 112 S HN 0.517 nan 8.310 nan 0.000 0.540 113 S N 2.011 117.673 115.700 -0.063 0.000 2.383 113 S HA -0.188 4.276 4.470 -0.011 0.000 0.227 113 S C 1.889 176.439 174.600 -0.084 0.000 1.026 113 S CA 0.886 59.047 58.200 -0.064 0.000 0.981 113 S CB -0.621 62.556 63.200 -0.037 0.000 0.818 113 S HN 0.850 nan 8.310 nan 0.000 0.472 114 R N 1.530 121.981 120.500 -0.082 0.000 2.075 114 R HA 0.068 4.402 4.340 -0.011 0.000 0.232 114 R C 2.443 178.579 176.300 -0.274 0.000 1.126 114 R CA 1.261 57.310 56.100 -0.086 0.000 0.963 114 R CB -0.757 29.542 30.300 -0.001 0.000 0.858 114 R HN 0.506 nan 8.270 nan 0.000 0.435 115 A N 0.073 122.600 122.820 -0.488 0.000 1.854 115 A HA -0.065 4.249 4.320 -0.011 0.000 0.214 115 A C 2.251 179.541 177.584 -0.490 0.000 1.192 115 A CA 1.406 52.829 52.037 -1.024 0.000 0.611 115 A CB -0.646 17.899 19.000 -0.757 0.000 0.832 115 A HN 0.204 nan 8.150 nan 0.000 0.442 116 V N 1.326 121.079 119.914 -0.268 0.000 2.287 116 V HA -0.283 3.831 4.120 -0.011 0.000 0.248 116 V C 2.272 178.290 176.094 -0.126 0.000 1.053 116 V CA 2.227 64.428 62.300 -0.164 0.000 1.027 116 V CB -0.924 30.827 31.823 -0.120 0.000 0.646 116 V HN 0.566 nan 8.190 nan 0.000 0.447 117 N N -0.953 117.685 118.700 -0.104 0.000 2.244 117 N HA -0.163 4.571 4.740 -0.011 0.000 0.183 117 N C 1.843 177.334 175.510 -0.031 0.000 1.016 117 N CA 1.338 54.354 53.050 -0.057 0.000 0.866 117 N CB -0.455 38.012 38.487 -0.034 0.000 0.980 117 N HN 0.674 nan 8.380 nan 0.000 0.430 118 H N 0.940 119.926 119.070 -0.139 0.000 2.395 118 H HA 0.087 4.636 4.556 -0.011 0.000 0.299 118 H C 2.059 177.348 175.328 -0.065 0.000 1.070 118 H CA 0.728 56.715 56.048 -0.102 0.000 1.356 118 H CB 0.145 29.892 29.762 -0.025 0.000 1.401 118 H HN 0.096 nan 8.280 nan 0.000 0.524 119 I N 0.712 121.198 120.570 -0.141 0.000 2.208 119 I HA -0.280 3.884 4.170 -0.011 0.000 0.245 119 I C 2.835 178.902 176.117 -0.083 0.000 1.097 119 I CA 1.100 62.328 61.300 -0.119 0.000 1.363 119 I CB -0.219 37.743 38.000 -0.063 0.000 1.051 119 I HN 0.230 nan 8.210 nan 0.000 0.413 120 R N 0.559 121.015 120.500 -0.073 0.000 2.081 120 R HA -0.145 4.189 4.340 -0.011 0.000 0.235 120 R C 2.592 178.900 176.300 0.014 0.000 1.131 120 R CA 1.865 57.956 56.100 -0.016 0.000 0.960 120 R CB -0.521 29.756 30.300 -0.038 0.000 0.856 120 R HN 0.494 nan 8.270 nan 0.000 0.436 121 S N 0.422 116.078 115.700 -0.074 0.000 2.382 121 S HA -0.084 4.380 4.470 -0.011 0.000 0.228 121 S C 2.168 176.693 174.600 -0.125 0.000 1.027 121 S CA 1.187 59.333 58.200 -0.089 0.000 0.991 121 S CB -0.530 62.603 63.200 -0.113 0.000 0.823 121 S HN 0.050 nan 8.310 nan 0.000 0.469 122 V N 0.851 120.630 119.914 -0.224 0.000 2.407 122 V HA -0.119 3.994 4.120 -0.011 0.000 0.248 122 V C 2.223 178.295 176.094 -0.036 0.000 1.055 122 V CA 1.751 63.938 62.300 -0.189 0.000 1.049 122 V CB -0.975 30.695 31.823 -0.255 0.000 0.662 122 V HN 0.721 nan 8.190 nan 0.000 0.455 123 W N 0.998 122.217 121.300 -0.135 0.000 2.379 123 W HA -0.131 4.523 4.660 -0.010 0.000 0.307 123 W C 2.332 178.807 176.519 -0.075 0.000 1.200 123 W CA 1.641 58.933 57.345 -0.088 0.000 1.297 123 W CB -0.060 29.355 29.460 -0.074 0.000 1.140 123 W HN 0.270 nan 8.180 nan 0.000 0.507 124 E N 0.582 120.827 120.200 0.076 0.000 2.110 124 E HA -0.245 4.099 4.350 -0.011 0.000 0.193 124 E C 1.513 178.047 176.600 -0.109 0.000 0.988 124 E CA 1.927 58.316 56.400 -0.018 0.000 0.804 124 E CB -0.853 28.866 29.700 0.031 0.000 0.745 124 E HN 0.413 nan 8.360 nan 0.000 0.458 125 D N 0.369 120.707 120.400 -0.104 0.000 2.178 125 D HA -0.119 4.514 4.640 -0.011 0.000 0.201 125 D C 2.030 178.237 176.300 -0.154 0.000 0.980 125 D CA 0.670 54.604 54.000 -0.110 0.000 0.842 125 D CB -0.051 40.690 40.800 -0.098 0.000 0.948 125 D HN 0.086 nan 8.370 nan 0.000 0.472 126 L N -0.186 120.896 121.223 -0.234 0.000 2.131 126 L HA -0.115 4.218 4.340 -0.011 0.000 0.210 126 L C 2.278 178.976 176.870 -0.286 0.000 1.092 126 L CA 0.621 55.285 54.840 -0.294 0.000 0.759 126 L CB -0.285 41.502 42.059 -0.454 0.000 0.903 126 L HN 0.233 nan 8.230 nan 0.000 0.435 127 L N -1.253 119.791 121.223 -0.297 0.000 2.270 127 L HA -0.047 4.287 4.340 -0.011 0.000 0.210 127 L C 2.318 179.112 176.870 -0.127 0.000 1.104 127 L CA 0.542 55.254 54.840 -0.215 0.000 0.804 127 L CB -0.339 41.605 42.059 -0.191 0.000 0.937 127 L HN 0.195 nan 8.230 nan 0.000 0.450 128 E N -0.502 119.632 120.200 -0.110 0.000 2.385 128 E HA -0.009 4.335 4.350 -0.011 0.000 0.194 128 E C -0.011 176.550 176.600 -0.065 0.000 1.013 128 E CA 0.458 56.815 56.400 -0.071 0.000 0.866 128 E CB 0.290 29.956 29.700 -0.056 0.000 0.832 128 E HN 0.218 nan 8.360 nan 0.000 0.500 129 D N 0.169 120.521 120.400 -0.081 0.000 2.542 129 D HA 0.053 4.687 4.640 -0.011 0.000 0.252 129 D C 0.311 176.564 176.300 -0.078 0.000 1.222 129 D CA -0.166 53.794 54.000 -0.066 0.000 0.895 129 D CB 1.205 41.971 40.800 -0.057 0.000 1.207 129 D HN -0.103 nan 8.370 nan 0.000 0.558 130 T N 0.168 114.684 114.554 -0.064 0.000 3.122 130 T HA 0.262 4.606 4.350 -0.011 0.000 0.250 130 T C 0.854 175.525 174.700 -0.049 0.000 1.067 130 T CA 0.233 62.295 62.100 -0.064 0.000 0.966 130 T CB 0.405 69.241 68.868 -0.053 0.000 1.002 130 T HN 0.362 nan 8.240 nan 0.000 0.542 131 E N 0.781 120.958 120.200 -0.040 0.000 2.564 131 E HA 0.124 4.467 4.350 -0.011 0.000 0.203 131 E C -0.184 176.406 176.600 -0.016 0.000 0.867 131 E CA -0.006 56.379 56.400 -0.025 0.000 1.250 131 E CB 0.400 30.089 29.700 -0.018 0.000 1.215 131 E HN 0.303 nan 8.360 nan 0.000 0.566 132 T N 4.969 119.514 114.554 -0.015 0.000 2.822 132 T HA 0.024 4.368 4.350 -0.011 0.000 0.288 132 T C -2.499 172.200 174.700 -0.001 0.000 0.991 132 T CA -0.631 61.468 62.100 -0.002 0.000 1.176 132 T CB 0.203 69.069 68.868 -0.002 0.000 0.951 132 T HN -0.082 nan 8.240 nan 0.000 0.526 133 P HA 0.151 nan 4.420 nan 0.000 0.265 133 P C -0.086 177.210 177.300 -0.006 0.000 1.193 133 P CA -0.077 63.033 63.100 0.017 0.000 0.765 133 P CB 0.367 32.117 31.700 0.084 0.000 0.823 134 I N 2.332 122.881 120.570 -0.035 0.000 2.396 134 I HA 0.148 4.311 4.170 -0.011 0.000 0.292 134 I C 0.933 177.031 176.117 -0.031 0.000 0.999 134 I CA -0.429 60.855 61.300 -0.027 0.000 1.310 134 I CB 0.825 38.798 38.000 -0.044 0.000 1.404 134 I HN 0.324 nan 8.210 nan 0.000 0.496 135 D N 4.088 124.485 120.400 -0.006 0.000 2.382 135 D HA 0.238 4.871 4.640 -0.011 0.000 0.240 135 D C -0.330 175.939 176.300 -0.051 0.000 1.146 135 D CA 0.278 54.263 54.000 -0.025 0.000 0.897 135 D CB 0.846 41.646 40.800 0.000 0.000 1.197 135 D HN 0.638 nan 8.370 nan 0.000 0.432 136 T N -1.082 113.415 114.554 -0.095 0.000 2.883 136 T HA 0.632 4.975 4.350 -0.011 0.000 0.296 136 T C -0.520 174.039 174.700 -0.235 0.000 1.117 136 T CA -0.944 61.062 62.100 -0.157 0.000 1.006 136 T CB 1.544 70.338 68.868 -0.124 0.000 1.191 136 T HN 0.220 nan 8.240 nan 0.000 0.508 137 T N 1.833 116.106 114.554 -0.469 0.000 2.855 137 T HA 0.652 4.996 4.350 -0.011 0.000 0.281 137 T C -0.640 173.806 174.700 -0.424 0.000 1.007 137 T CA -0.637 61.167 62.100 -0.493 0.000 1.009 137 T CB 0.994 69.400 68.868 -0.770 0.000 0.983 137 T HN 0.755 nan 8.240 nan 0.000 0.455 138 I N 3.705 124.176 120.570 -0.165 0.000 2.433 138 I HA 0.589 4.753 4.170 -0.011 0.000 0.292 138 I C -1.196 174.936 176.117 0.025 0.000 1.001 138 I CA -0.862 60.422 61.300 -0.026 0.000 1.119 138 I CB 0.882 38.921 38.000 0.066 0.000 1.289 138 I HN 0.421 nan 8.210 nan 0.000 0.438 139 M N 6.064 125.723 119.600 0.097 0.000 2.593 139 M HA 0.505 4.979 4.480 -0.011 0.000 0.290 139 M C -0.643 175.715 176.300 0.097 0.000 1.244 139 M CA -0.616 54.752 55.300 0.114 0.000 0.857 139 M CB 1.804 34.523 32.600 0.197 0.000 1.738 139 M HN 0.599 nan 8.290 nan 0.000 0.461 140 A N 1.867 124.728 122.820 0.068 0.000 2.320 140 A HA 0.462 4.775 4.320 -0.011 0.000 0.287 140 A C -0.075 177.547 177.584 0.065 0.000 1.181 140 A CA -0.406 51.663 52.037 0.054 0.000 0.831 140 A CB 0.322 19.341 19.000 0.032 0.000 1.102 140 A HN 0.768 nan 8.150 nan 0.000 0.513 141 K N 1.707 122.147 120.400 0.066 0.000 2.218 141 K HA 0.307 4.621 4.320 -0.011 0.000 0.276 141 K C -0.059 176.552 176.600 0.019 0.000 1.022 141 K CA -0.060 56.258 56.287 0.050 0.000 0.946 141 K CB 0.651 33.188 32.500 0.061 0.000 1.000 141 K HN 0.588 nan 8.250 nan 0.000 0.468 142 S N 3.519 119.208 115.700 -0.020 0.000 2.404 142 S HA 0.196 4.659 4.470 -0.011 0.000 0.309 142 S C -1.182 173.305 174.600 -0.188 0.000 1.076 142 S CA -0.566 57.585 58.200 -0.081 0.000 1.095 142 S CB 0.230 63.395 63.200 -0.058 0.000 0.972 142 S HN 0.608 nan 8.310 nan 0.000 0.484 143 E N 2.706 122.747 120.200 -0.265 0.000 2.293 143 E HA 0.468 4.812 4.350 -0.011 0.000 0.270 143 E C -1.238 174.875 176.600 -0.811 0.000 0.879 143 E CA -0.976 55.128 56.400 -0.493 0.000 0.756 143 E CB 2.184 31.636 29.700 -0.413 0.000 1.208 143 E HN 0.392 nan 8.360 nan 0.000 0.428 144 V N 3.280 122.587 119.914 -1.011 0.000 2.481 144 V HA 0.500 4.613 4.120 -0.011 0.000 0.286 144 V C -0.708 174.685 176.094 -1.169 0.000 1.042 144 V CA -0.180 61.508 62.300 -1.020 0.000 0.928 144 V CB 0.210 31.535 31.823 -0.830 0.000 0.986 144 V HN 0.521 nan 8.190 nan 0.000 0.462 145 F N 1.898 121.450 119.950 -0.663 0.000 2.726 145 F HA 0.622 5.142 4.527 -0.011 0.000 0.324 145 F C -0.038 175.581 175.800 -0.302 0.000 1.140 145 F CA -0.838 56.882 58.000 -0.468 0.000 0.964 145 F CB 1.279 39.998 39.000 -0.467 0.000 1.399 145 F HN 0.531 nan 8.300 nan 0.000 0.491 146 C N 2.941 122.371 119.300 0.217 0.000 2.382 146 C HA 0.802 5.256 4.460 -0.011 0.000 0.327 146 C C 0.368 175.582 174.990 0.374 0.000 1.250 146 C CA -0.612 58.556 59.018 0.250 0.000 1.707 146 C CB -0.188 27.640 27.740 0.146 0.000 2.272 146 C HN 0.759 nan 8.230 nan 0.000 0.506 154 R N 0.224 120.626 120.500 -0.163 0.000 2.980 154 R HA -0.183 4.150 4.340 -0.011 0.000 0.178 154 R C 0.664 176.900 176.300 -0.107 0.000 1.122 154 R CA 1.301 57.237 56.100 -0.274 0.000 1.047 154 R CB -0.569 29.425 30.300 -0.510 0.000 2.665 154 R HN 0.728 nan 8.270 nan 0.000 0.315 155 K N 6.353 126.758 120.400 0.009 0.000 2.270 155 K HA 0.411 4.725 4.320 -0.011 0.000 0.276 155 K C -2.131 174.512 176.600 0.072 0.000 1.023 155 K CA -1.450 54.827 56.287 -0.015 0.000 0.955 155 K CB 1.023 33.425 32.500 -0.163 0.000 0.975 155 K HN 0.268 nan 8.250 nan 0.000 0.471 156 P HA 0.041 nan 4.420 nan 0.000 0.274 156 P C -0.694 176.663 177.300 0.094 0.000 1.246 156 P CA -0.478 62.658 63.100 0.059 0.000 0.795 156 P CB 0.804 32.516 31.700 0.021 0.000 1.006 157 A N 2.565 125.440 122.820 0.093 0.000 2.445 157 A HA 0.190 4.503 4.320 -0.011 0.000 0.242 157 A C 0.658 178.294 177.584 0.086 0.000 1.075 157 A CA -0.266 51.833 52.037 0.102 0.000 0.777 157 A CB -0.177 18.868 19.000 0.075 0.000 1.013 157 A HN 0.465 nan 8.150 nan 0.000 0.493 158 R N 0.389 120.953 120.500 0.106 0.000 2.560 158 R HA 0.436 4.769 4.340 -0.011 0.000 0.270 158 R C -0.899 175.456 176.300 0.092 0.000 1.074 158 R CA -0.298 55.865 56.100 0.106 0.000 1.140 158 R CB 0.496 30.872 30.300 0.127 0.000 1.073 158 R HN 0.643 nan 8.270 nan 0.000 0.527 159 L N 4.434 125.716 121.223 0.098 0.000 2.287 159 L HA 0.469 4.803 4.340 -0.011 0.000 0.287 159 L C 0.196 177.152 176.870 0.143 0.000 1.022 159 L CA -0.657 54.242 54.840 0.097 0.000 0.814 159 L CB 1.024 43.120 42.059 0.061 0.000 1.217 159 L HN 0.514 nan 8.230 nan 0.000 0.420 160 I N 1.292 121.960 120.570 0.164 0.000 2.392 160 I HA 0.663 4.827 4.170 -0.011 0.000 0.295 160 I C -0.659 175.615 176.117 0.261 0.000 0.985 160 I CA -0.788 60.646 61.300 0.222 0.000 1.221 160 I CB 1.881 40.022 38.000 0.235 0.000 1.366 160 I HN 0.195 nan 8.210 nan 0.000 0.467 161 V N 7.112 127.184 119.914 0.264 0.000 2.483 161 V HA 0.594 4.707 4.120 -0.011 0.000 0.297 161 V C -0.607 175.642 176.094 0.258 0.000 1.027 161 V CA -0.377 62.024 62.300 0.168 0.000 0.855 161 V CB 1.272 33.179 31.823 0.140 0.000 0.995 161 V HN 0.742 nan 8.190 nan 0.000 0.424 162 F N 4.879 124.874 119.950 0.076 0.000 2.619 162 F HA 0.935 5.456 4.527 -0.010 0.000 0.308 162 F C -3.062 172.777 175.800 0.065 0.000 1.097 162 F CA -2.589 55.456 58.000 0.075 0.000 0.953 162 F CB 1.711 40.751 39.000 0.067 0.000 1.287 162 F HN 0.306 nan 8.300 nan 0.000 0.446 163 P HA 0.187 nan 4.420 nan 0.000 0.279 163 P C -1.108 176.322 177.300 0.217 0.000 1.276 163 P CA -0.151 63.022 63.100 0.121 0.000 0.801 163 P CB 1.287 33.059 31.700 0.120 0.000 1.127 164 D N -0.861 119.641 120.400 0.169 0.000 2.382 164 D HA -0.031 4.603 4.640 -0.011 0.000 0.240 164 D C 1.384 177.816 176.300 0.221 0.000 1.146 164 D CA -0.335 53.788 54.000 0.205 0.000 0.897 164 D CB 0.291 41.233 40.800 0.236 0.000 1.197 164 D HN 0.097 nan 8.370 nan 0.000 0.432 165 L N 3.517 124.855 121.223 0.191 0.000 2.051 165 L HA -0.065 4.268 4.340 -0.011 0.000 0.214 165 L C 2.061 179.079 176.870 0.246 0.000 1.076 165 L CA 2.672 57.620 54.840 0.181 0.000 0.758 165 L CB -1.136 40.994 42.059 0.118 0.000 0.890 165 L HN 0.683 nan 8.230 nan 0.000 0.433 166 G N -1.222 107.788 108.800 0.349 0.000 2.476 166 G HA2 -0.244 3.710 3.960 -0.011 0.000 0.218 166 G HA3 -0.244 3.710 3.960 -0.011 0.000 0.218 166 G C 1.542 176.547 174.900 0.175 0.000 1.164 166 G CA 1.232 46.538 45.100 0.343 0.000 0.768 166 G HN 0.373 nan 8.290 nan 0.000 0.560 167 V N 0.779 120.791 119.914 0.163 0.000 2.343 167 V HA -0.167 3.946 4.120 -0.011 0.000 0.247 167 V C 2.928 179.102 176.094 0.133 0.000 1.051 167 V CA 1.979 64.349 62.300 0.116 0.000 1.036 167 V CB -0.470 31.412 31.823 0.098 0.000 0.654 167 V HN 0.344 nan 8.190 nan 0.000 0.451 168 R N -0.275 120.315 120.500 0.151 0.000 2.096 168 R HA -0.111 4.222 4.340 -0.011 0.000 0.235 168 R C 2.196 178.566 176.300 0.117 0.000 1.127 168 R CA 1.383 57.567 56.100 0.140 0.000 0.968 168 R CB -0.578 29.799 30.300 0.129 0.000 0.861 168 R HN 0.432 nan 8.270 nan 0.000 0.440 169 V N 0.280 120.261 119.914 0.111 0.000 2.515 169 V HA -0.261 3.853 4.120 -0.011 0.000 0.250 169 V C 2.419 178.570 176.094 0.094 0.000 1.058 169 V CA 1.396 63.741 62.300 0.074 0.000 1.064 169 V CB -0.408 31.454 31.823 0.064 0.000 0.675 169 V HN 0.440 nan 8.190 nan 0.000 0.461 170 C N -0.109 119.284 119.300 0.155 0.000 2.440 170 C HA -0.106 4.347 4.460 -0.011 0.000 0.278 170 C C 2.664 177.834 174.990 0.299 0.000 1.295 170 C CA 0.715 59.905 59.018 0.285 0.000 1.738 170 C CB -0.878 27.051 27.740 0.316 0.000 1.987 170 C HN 0.617 nan 8.230 nan 0.000 0.492 171 E N 0.900 121.225 120.200 0.207 0.000 2.085 171 E HA -0.226 4.117 4.350 -0.011 0.000 0.194 171 E C 2.149 178.872 176.600 0.205 0.000 0.994 171 E CA 1.190 57.719 56.400 0.215 0.000 0.801 171 E CB -0.142 29.693 29.700 0.224 0.000 0.743 171 E HN 0.620 nan 8.360 nan 0.000 0.453 172 K N 0.393 120.887 120.400 0.157 0.000 2.009 172 K HA -0.159 4.154 4.320 -0.011 0.000 0.210 172 K C 2.247 178.923 176.600 0.127 0.000 1.049 172 K CA 1.652 58.017 56.287 0.130 0.000 0.929 172 K CB -0.171 32.332 32.500 0.005 0.000 0.714 172 K HN 0.129 nan 8.250 nan 0.000 0.440 173 M N 0.206 119.851 119.600 0.075 0.000 2.080 173 M HA -0.199 4.275 4.480 -0.011 0.000 0.260 173 M C 2.468 178.841 176.300 0.122 0.000 1.068 173 M CA 1.857 57.151 55.300 -0.010 0.000 1.109 173 M CB -0.430 32.008 32.600 -0.271 0.000 1.342 173 M HN 0.242 nan 8.290 nan 0.000 0.405 174 A N -0.400 122.610 122.820 0.317 0.000 1.930 174 A HA 0.028 4.342 4.320 -0.011 0.000 0.215 174 A C 1.864 179.547 177.584 0.165 0.000 1.176 174 A CA 1.211 53.449 52.037 0.336 0.000 0.632 174 A CB -0.252 18.964 19.000 0.360 0.000 0.819 174 A HN 0.498 nan 8.150 nan 0.000 0.445 175 L N -3.024 118.282 121.223 0.137 0.000 2.966 175 L HA 0.199 4.533 4.340 -0.011 0.000 0.262 175 L C 1.812 178.704 176.870 0.037 0.000 1.165 175 L CA -0.034 54.824 54.840 0.029 0.000 0.978 175 L CB 0.029 42.074 42.059 -0.025 0.000 1.337 175 L HN 0.427 nan 8.230 nan 0.000 0.563 176 Y N 1.645 121.951 120.300 0.011 0.000 2.081 176 Y HA -0.365 4.177 4.550 -0.013 0.000 0.280 176 Y C 2.245 178.162 175.900 0.028 0.000 1.163 176 Y CA 2.361 60.475 58.100 0.024 0.000 1.135 176 Y CB -0.014 38.448 38.460 0.004 0.000 0.970 176 Y HN 0.255 nan 8.280 nan 0.000 0.498 177 D N -0.772 119.634 120.400 0.010 0.000 2.123 177 D HA -0.179 4.455 4.640 -0.011 0.000 0.196 177 D C 2.207 178.424 176.300 -0.139 0.000 0.992 177 D CA 1.572 55.528 54.000 -0.074 0.000 0.833 177 D CB -0.258 40.558 40.800 0.026 0.000 0.954 177 D HN 0.258 nan 8.370 nan 0.000 0.455 178 V N 0.394 120.235 119.914 -0.122 0.000 2.255 178 V HA -0.242 3.871 4.120 -0.011 0.000 0.247 178 V C 2.681 178.651 176.094 -0.208 0.000 1.051 178 V CA 1.864 64.068 62.300 -0.160 0.000 1.018 178 V CB -0.729 30.960 31.823 -0.224 0.000 0.641 178 V HN 0.359 nan 8.190 nan 0.000 0.445 179 V N -2.379 117.391 119.914 -0.240 0.000 2.913 179 V HA -0.079 4.035 4.120 -0.011 0.000 0.260 179 V C 1.906 177.849 176.094 -0.252 0.000 1.098 179 V CA 2.028 64.194 62.300 -0.225 0.000 1.121 179 V CB -0.445 31.280 31.823 -0.164 0.000 0.714 179 V HN 0.467 nan 8.190 nan 0.000 0.487 180 S N -0.145 115.388 115.700 -0.278 0.000 2.548 180 S HA 0.101 4.565 4.470 -0.011 0.000 0.215 180 S C 1.639 176.130 174.600 -0.182 0.000 0.976 180 S CA 0.973 59.026 58.200 -0.245 0.000 0.908 180 S CB 0.272 63.265 63.200 -0.345 0.000 0.781 180 S HN 0.778 nan 8.310 nan 0.000 0.519 181 T N 0.991 115.432 114.554 -0.188 0.000 3.115 181 T HA 0.251 4.594 4.350 -0.011 0.000 0.256 181 T C 1.515 176.104 174.700 -0.185 0.000 0.970 181 T CA -0.213 61.795 62.100 -0.154 0.000 1.010 181 T CB -0.203 68.602 68.868 -0.104 0.000 1.151 181 T HN 0.130 nan 8.240 nan 0.000 0.479 182 L N 2.335 123.452 121.223 -0.177 0.000 2.042 182 L HA 0.021 4.355 4.340 -0.011 0.000 0.210 182 L C -1.094 175.615 176.870 -0.268 0.000 1.076 182 L CA 1.951 56.694 54.840 -0.161 0.000 0.749 182 L CB -0.837 41.184 42.059 -0.064 0.000 0.893 182 L HN 0.103 nan 8.230 nan 0.000 0.432 183 P HA -0.263 nan 4.420 nan 0.000 0.214 183 P C 1.384 178.255 177.300 -0.715 0.000 1.163 183 P CA 1.679 64.345 63.100 -0.722 0.000 0.889 183 P CB -0.050 30.855 31.700 -1.325 0.000 0.790 184 Q N -0.930 118.484 119.800 -0.644 0.000 2.119 184 Q HA -0.125 4.208 4.340 -0.011 0.000 0.201 184 Q C 2.017 177.884 176.000 -0.223 0.000 0.972 184 Q CA 1.522 57.128 55.803 -0.327 0.000 0.847 184 Q CB -0.574 28.061 28.738 -0.172 0.000 0.903 184 Q HN 0.089 nan 8.270 nan 0.000 0.433 185 A N -0.434 122.261 122.820 -0.208 0.000 1.969 185 A HA -0.103 4.210 4.320 -0.011 0.000 0.218 185 A C 2.060 179.555 177.584 -0.148 0.000 1.169 185 A CA 1.375 53.326 52.037 -0.143 0.000 0.635 185 A CB -0.302 18.629 19.000 -0.115 0.000 0.810 185 A HN 0.294 nan 8.150 nan 0.000 0.445 186 V N -0.968 118.823 119.914 -0.205 0.000 2.500 186 V HA -0.080 4.034 4.120 -0.011 0.000 0.243 186 V C 2.266 178.187 176.094 -0.288 0.000 1.039 186 V CA 1.873 64.045 62.300 -0.213 0.000 1.053 186 V CB -0.437 31.245 31.823 -0.235 0.000 0.695 186 V HN 0.551 nan 8.190 nan 0.000 0.463 187 M N -0.662 118.703 119.600 -0.392 0.000 2.428 187 M HA 0.364 4.838 4.480 -0.011 0.000 0.239 187 M C 1.468 177.658 176.300 -0.183 0.000 1.121 187 M CA 0.709 55.718 55.300 -0.486 0.000 1.019 187 M CB 0.290 32.469 32.600 -0.701 0.000 1.485 187 M HN 0.451 nan 8.290 nan 0.000 0.484 188 G N 1.544 110.263 108.800 -0.134 0.000 2.634 188 G HA2 -0.405 3.548 3.960 -0.011 0.000 0.309 188 G HA3 -0.405 3.548 3.960 -0.011 0.000 0.309 188 G C 0.888 175.741 174.900 -0.078 0.000 1.265 188 G CA 0.920 45.976 45.100 -0.073 0.000 0.998 188 G HN 0.546 nan 8.290 nan 0.000 0.551 189 S N -0.649 115.017 115.700 -0.056 0.000 2.507 189 S HA 0.138 4.602 4.470 -0.011 0.000 0.235 189 S C 2.115 176.601 174.600 -0.190 0.000 0.988 189 S CA 1.769 59.871 58.200 -0.162 0.000 0.944 189 S CB 0.053 63.163 63.200 -0.150 0.000 0.762 189 S HN 0.888 nan 8.310 nan 0.000 0.526 190 S N 0.305 116.012 115.700 0.011 0.000 2.522 190 S HA 0.143 4.606 4.470 -0.011 0.000 0.227 190 S C 0.129 174.772 174.600 0.071 0.000 0.986 190 S CA -0.194 58.083 58.200 0.128 0.000 0.929 190 S CB -0.376 63.017 63.200 0.320 0.000 0.769 190 S HN 0.693 nan 8.310 nan 0.000 0.529 191 Y N 3.043 123.236 120.300 -0.178 0.000 2.585 191 Y HA 0.449 4.992 4.550 -0.012 0.000 0.354 191 Y C 1.296 177.015 175.900 -0.302 0.000 1.024 191 Y CA -1.508 56.455 58.100 -0.227 0.000 1.321 191 Y CB -0.123 38.190 38.460 -0.245 0.000 1.151 191 Y HN 0.078 nan 8.280 nan 0.000 0.525 192 G N 4.485 112.911 108.800 -0.624 0.000 2.450 192 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.220 192 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.220 192 G C 1.118 175.510 174.900 -0.848 0.000 1.130 192 G CA 0.419 45.151 45.100 -0.613 0.000 0.760 192 G HN 0.652 nan 8.290 nan 0.000 0.557 193 F N 1.400 120.664 119.950 -1.142 0.000 2.722 193 F HA 0.026 4.545 4.527 -0.013 0.000 0.298 193 F C 2.813 178.315 175.800 -0.497 0.000 1.175 193 F CA 1.021 58.434 58.000 -0.979 0.000 1.462 193 F CB -0.135 38.235 39.000 -1.049 0.000 1.111 193 F HN 0.399 nan 8.300 nan 0.000 0.592 194 Q N -0.907 118.629 119.800 -0.439 0.000 2.424 194 Q HA -0.037 4.296 4.340 -0.011 0.000 0.204 194 Q C -0.576 175.292 176.000 -0.220 0.000 0.933 194 Q CA 0.583 56.226 55.803 -0.266 0.000 0.929 194 Q CB -0.276 28.212 28.738 -0.416 0.000 1.037 194 Q HN 0.297 nan 8.270 nan 0.000 0.511 195 Y N 1.903 122.189 120.300 -0.024 0.000 2.342 195 Y HA 0.334 4.876 4.550 -0.013 0.000 0.334 195 Y C 0.627 176.428 175.900 -0.166 0.000 1.067 195 Y CA -1.224 56.834 58.100 -0.071 0.000 1.128 195 Y CB 1.427 39.805 38.460 -0.136 0.000 1.200 195 Y HN 0.089 nan 8.280 nan 0.000 0.464 196 S N 2.336 117.881 115.700 -0.258 0.000 2.655 196 S HA 0.303 4.767 4.470 -0.011 0.000 0.265 196 S C -2.021 172.238 174.600 -0.568 0.000 1.240 196 S CA -1.126 56.418 58.200 -1.093 0.000 0.986 196 S CB 1.303 63.993 63.200 -0.850 0.000 0.985 196 S HN 0.404 nan 8.310 nan 0.000 0.562 197 P HA -0.132 nan 4.420 nan 0.000 0.215 197 P C 1.424 178.628 177.300 -0.160 0.000 1.157 197 P CA 1.417 64.352 63.100 -0.275 0.000 0.874 197 P CB 0.038 31.625 31.700 -0.188 0.000 0.790 198 K N -0.222 120.058 120.400 -0.199 0.000 2.097 198 K HA -0.191 4.123 4.320 -0.011 0.000 0.206 198 K C 2.137 178.682 176.600 -0.093 0.000 1.049 198 K CA 1.400 57.633 56.287 -0.090 0.000 0.933 198 K CB -0.206 32.234 32.500 -0.099 0.000 0.717 198 K HN 0.146 nan 8.250 nan 0.000 0.442 199 Q N -0.114 119.615 119.800 -0.119 0.000 2.119 199 Q HA -0.156 4.177 4.340 -0.011 0.000 0.201 199 Q C 2.235 178.077 176.000 -0.264 0.000 0.972 199 Q CA 1.219 56.960 55.803 -0.104 0.000 0.847 199 Q CB -0.137 28.632 28.738 0.052 0.000 0.903 199 Q HN 0.268 nan 8.270 nan 0.000 0.433 200 R N 0.598 120.966 120.500 -0.220 0.000 2.073 200 R HA -0.143 4.191 4.340 -0.011 0.000 0.234 200 R C 2.154 178.350 176.300 -0.173 0.000 1.134 200 R CA 1.317 57.265 56.100 -0.254 0.000 0.952 200 R CB -0.163 30.082 30.300 -0.091 0.000 0.850 200 R HN 0.104 nan 8.270 nan 0.000 0.433 201 V N 1.371 121.214 119.914 -0.119 0.000 2.343 201 V HA -0.250 3.864 4.120 -0.011 0.000 0.247 201 V C 2.382 178.394 176.094 -0.137 0.000 1.051 201 V CA 2.250 64.484 62.300 -0.109 0.000 1.036 201 V CB -0.606 31.193 31.823 -0.040 0.000 0.654 201 V HN 0.509 nan 8.190 nan 0.000 0.451 202 E N -0.302 119.836 120.200 -0.103 0.000 2.058 202 E HA -0.292 4.052 4.350 -0.011 0.000 0.194 202 E C 2.143 178.687 176.600 -0.093 0.000 0.997 202 E CA 1.827 58.177 56.400 -0.084 0.000 0.801 202 E CB -0.259 29.415 29.700 -0.044 0.000 0.746 202 E HN 0.520 nan 8.360 nan 0.000 0.450 203 F N 1.322 121.091 119.950 -0.302 0.000 2.102 203 F HA -0.139 4.382 4.527 -0.010 0.000 0.298 203 F C 1.953 177.628 175.800 -0.209 0.000 1.105 203 F CA 1.347 59.163 58.000 -0.306 0.000 1.239 203 F CB -0.330 38.326 39.000 -0.573 0.000 0.991 203 F HN 0.021 nan 8.300 nan 0.000 0.474 204 L N -0.859 120.202 121.223 -0.270 0.000 2.017 204 L HA -0.241 4.092 4.340 -0.011 0.000 0.208 204 L C 2.395 179.101 176.870 -0.275 0.000 1.073 204 L CA 1.247 55.907 54.840 -0.300 0.000 0.745 204 L CB -0.972 40.960 42.059 -0.211 0.000 0.894 204 L HN 0.002 nan 8.230 nan 0.000 0.432 205 V N 0.179 119.918 119.914 -0.292 0.000 2.237 205 V HA -0.288 3.825 4.120 -0.011 0.000 0.245 205 V C 2.237 178.226 176.094 -0.175 0.000 1.046 205 V CA 2.043 64.153 62.300 -0.317 0.000 1.007 205 V CB -0.742 30.784 31.823 -0.496 0.000 0.638 205 V HN 0.494 nan 8.190 nan 0.000 0.445 206 N N 0.116 118.709 118.700 -0.178 0.000 2.149 206 N HA -0.147 4.586 4.740 -0.011 0.000 0.188 206 N C 1.868 177.276 175.510 -0.171 0.000 1.019 206 N CA 1.964 54.935 53.050 -0.130 0.000 0.857 206 N CB -0.695 37.738 38.487 -0.090 0.000 0.997 206 N HN 0.490 nan 8.380 nan 0.000 0.426 207 T N 0.472 114.836 114.554 -0.317 0.000 2.777 207 T HA -0.132 4.212 4.350 -0.011 0.000 0.266 207 T C 1.472 176.076 174.700 -0.159 0.000 1.040 207 T CA 0.598 62.490 62.100 -0.346 0.000 1.141 207 T CB -0.183 68.306 68.868 -0.632 0.000 0.868 207 T HN 0.436 nan 8.240 nan 0.000 0.444 208 W N 2.298 123.432 121.300 -0.276 0.000 2.358 208 W HA -0.061 4.592 4.660 -0.012 0.000 0.303 208 W C 1.749 178.183 176.519 -0.142 0.000 1.208 208 W CA 1.082 58.309 57.345 -0.197 0.000 1.274 208 W CB -0.149 29.188 29.460 -0.204 0.000 1.138 208 W HN 0.249 nan 8.180 nan 0.000 0.515 209 K N 0.299 120.710 120.400 0.019 0.000 2.217 209 K HA -0.117 4.196 4.320 -0.011 0.000 0.202 209 K C 2.086 178.629 176.600 -0.094 0.000 1.051 209 K CA 1.555 57.824 56.287 -0.030 0.000 0.952 209 K CB -0.306 32.200 32.500 0.011 0.000 0.736 209 K HN 0.047 nan 8.250 nan 0.000 0.453 210 S N 0.668 116.302 115.700 -0.111 0.000 2.555 210 S HA -0.003 4.461 4.470 -0.011 0.000 0.230 210 S C 0.509 175.032 174.600 -0.128 0.000 0.978 210 S CA 0.359 58.498 58.200 -0.102 0.000 0.934 210 S CB -0.006 63.138 63.200 -0.093 0.000 0.766 210 S HN -0.018 nan 8.310 nan 0.000 0.533 211 K N 1.692 121.973 120.400 -0.198 0.000 2.110 211 K HA 0.395 4.708 4.320 -0.011 0.000 0.263 211 K C 0.571 177.054 176.600 -0.195 0.000 0.975 211 K CA -0.506 55.651 56.287 -0.216 0.000 0.895 211 K CB 1.178 33.483 32.500 -0.324 0.000 1.060 211 K HN 0.119 nan 8.250 nan 0.000 0.448 212 K N 0.323 120.637 120.400 -0.143 0.000 1.984 212 K HA -0.084 4.229 4.320 -0.011 0.000 0.209 212 K C 0.763 177.284 176.600 -0.132 0.000 1.046 212 K CA 1.219 57.440 56.287 -0.110 0.000 0.934 212 K CB 0.026 32.479 32.500 -0.079 0.000 0.717 212 K HN 0.491 nan 8.250 nan 0.000 0.438 213 C N 3.448 122.662 119.300 -0.145 0.000 2.647 213 C HA 0.377 4.831 4.460 -0.011 0.000 0.273 213 C C -2.647 172.219 174.990 -0.206 0.000 1.088 213 C CA -2.618 56.315 59.018 -0.141 0.000 1.529 213 C CB 0.099 27.789 27.740 -0.082 0.000 1.810 213 C HN 0.228 nan 8.230 nan 0.000 0.422 214 P HA 0.180 nan 4.420 nan 0.000 0.268 214 P C -0.707 176.298 177.300 -0.491 0.000 1.205 214 P CA 0.340 63.001 63.100 -0.732 0.000 0.771 214 P CB 0.950 31.628 31.700 -1.704 0.000 0.858 215 M N 2.487 121.881 119.600 -0.342 0.000 2.324 215 M HA 0.596 5.069 4.480 -0.011 0.000 0.288 215 M C -1.266 175.015 176.300 -0.033 0.000 1.097 215 M CA -0.260 54.957 55.300 -0.139 0.000 0.928 215 M CB 2.231 34.818 32.600 -0.021 0.000 1.648 215 M HN 0.574 nan 8.290 nan 0.000 0.460 216 G N 4.222 113.085 108.800 0.104 0.000 2.612 216 G HA2 0.845 4.798 3.960 -0.011 0.000 0.298 216 G HA3 0.845 4.798 3.960 -0.011 0.000 0.298 216 G C -1.988 172.996 174.900 0.140 0.000 1.336 216 G CA -0.595 44.587 45.100 0.137 0.000 0.953 216 G HN 0.792 nan 8.290 nan 0.000 0.482 217 F N -0.257 119.651 119.950 -0.071 0.000 2.641 217 F HA 0.790 5.311 4.527 -0.009 0.000 0.308 217 F C -0.282 175.498 175.800 -0.033 0.000 1.105 217 F CA -1.495 56.464 58.000 -0.070 0.000 0.964 217 F CB 1.471 40.413 39.000 -0.097 0.000 1.294 217 F HN 0.624 nan 8.300 nan 0.000 0.442 218 S N 1.543 117.295 115.700 0.087 0.000 2.525 218 S HA 0.639 5.103 4.470 -0.011 0.000 0.290 218 S C -1.575 173.189 174.600 0.273 0.000 1.152 218 S CA -0.574 57.658 58.200 0.053 0.000 1.072 218 S CB 1.570 64.791 63.200 0.036 0.000 1.027 218 S HN 0.837 nan 8.310 nan 0.000 0.500 219 Y N 1.456 121.845 120.300 0.148 0.000 2.328 219 Y HA 0.456 5.000 4.550 -0.011 0.000 0.336 219 Y C -0.881 175.142 175.900 0.206 0.000 0.960 219 Y CA -0.871 57.395 58.100 0.276 0.000 1.134 219 Y CB 1.437 40.163 38.460 0.445 0.000 1.166 219 Y HN 0.877 nan 8.280 nan 0.000 0.464 220 D N 4.153 124.395 120.400 -0.264 0.000 2.412 220 D HA 0.235 4.869 4.640 -0.011 0.000 0.224 220 D C -0.808 175.334 176.300 -0.263 0.000 1.093 220 D CA -0.106 53.803 54.000 -0.150 0.000 0.850 220 D CB 0.923 41.666 40.800 -0.094 0.000 1.046 220 D HN 0.461 nan 8.370 nan 0.000 0.507 221 T N 3.652 118.232 114.554 0.043 0.000 2.832 221 T HA 0.143 4.486 4.350 -0.011 0.000 0.296 221 T C 0.397 175.185 174.700 0.145 0.000 0.968 221 T CA -0.472 61.734 62.100 0.177 0.000 1.107 221 T CB 0.660 69.862 68.868 0.556 0.000 0.916 221 T HN 0.311 nan 8.240 nan 0.000 0.517 222 R N 2.538 123.082 120.500 0.072 0.000 2.399 222 R HA 0.138 4.472 4.340 -0.011 0.000 0.324 222 R C -0.231 176.159 176.300 0.150 0.000 1.030 222 R CA -0.234 55.905 56.100 0.066 0.000 0.984 222 R CB -0.831 29.461 30.300 -0.013 0.000 0.961 222 R HN 0.920 nan 8.270 nan 0.000 0.433 223 C N 5.616 125.032 119.300 0.193 0.000 3.268 223 C HA -0.168 4.285 4.460 -0.011 0.000 0.277 223 C C 1.348 176.527 174.990 0.314 0.000 1.259 223 C CA 0.107 59.282 59.018 0.261 0.000 2.353 223 C CB -2.956 24.963 27.740 0.298 0.000 1.482 223 C HN 1.022 nan 8.230 nan 0.000 0.513 224 F N 1.990 122.048 119.950 0.180 0.000 2.063 224 F HA -0.221 4.300 4.527 -0.010 0.000 0.298 224 F C 1.968 177.875 175.800 0.179 0.000 1.109 224 F CA 2.548 60.657 58.000 0.182 0.000 1.212 224 F CB -0.056 39.043 39.000 0.166 0.000 0.973 224 F HN 0.494 nan 8.300 nan 0.000 0.480 225 D N -0.331 120.339 120.400 0.450 0.000 2.149 225 D HA -0.208 4.425 4.640 -0.011 0.000 0.194 225 D C 2.477 178.868 176.300 0.152 0.000 1.001 225 D CA 1.855 56.041 54.000 0.309 0.000 0.849 225 D CB -0.710 40.261 40.800 0.285 0.000 0.939 225 D HN 0.433 nan 8.370 nan 0.000 0.449 226 S N -0.743 115.062 115.700 0.174 0.000 2.522 226 S HA -0.090 4.373 4.470 -0.011 0.000 0.227 226 S C 1.868 176.453 174.600 -0.025 0.000 0.986 226 S CA 1.334 59.558 58.200 0.041 0.000 0.929 226 S CB -0.478 62.806 63.200 0.140 0.000 0.769 226 S HN 0.373 nan 8.310 nan 0.000 0.529 227 T N -0.554 114.043 114.554 0.072 0.000 3.067 227 T HA 0.236 4.580 4.350 -0.011 0.000 0.257 227 T C 0.553 175.189 174.700 -0.106 0.000 1.105 227 T CA -0.084 62.045 62.100 0.048 0.000 1.104 227 T CB -0.599 68.251 68.868 -0.030 0.000 0.925 227 T HN 0.159 nan 8.240 nan 0.000 0.498 228 V N 4.187 124.015 119.914 -0.144 0.000 2.485 228 V HA 0.295 4.408 4.120 -0.011 0.000 0.287 228 V C 1.214 177.266 176.094 -0.070 0.000 1.022 228 V CA -0.080 62.160 62.300 -0.100 0.000 1.067 228 V CB 0.040 31.860 31.823 -0.005 0.000 0.967 228 V HN 0.734 nan 8.190 nan 0.000 0.479 229 T N 1.323 115.846 114.554 -0.051 0.000 2.862 229 T HA 0.372 4.715 4.350 -0.011 0.000 0.276 229 T C 0.910 175.594 174.700 -0.027 0.000 0.974 229 T CA -0.600 61.471 62.100 -0.048 0.000 0.966 229 T CB 1.350 70.194 68.868 -0.040 0.000 1.072 229 T HN 0.557 nan 8.240 nan 0.000 0.538 230 E N 0.416 120.600 120.200 -0.027 0.000 2.110 230 E HA -0.073 4.271 4.350 -0.011 0.000 0.193 230 E C 2.334 178.936 176.600 0.004 0.000 0.988 230 E CA 1.343 57.740 56.400 -0.006 0.000 0.804 230 E CB -0.394 29.301 29.700 -0.008 0.000 0.745 230 E HN 0.654 nan 8.360 nan 0.000 0.458 231 S N 0.508 116.204 115.700 -0.006 0.000 2.368 231 S HA -0.213 4.251 4.470 -0.011 0.000 0.225 231 S C 1.478 176.090 174.600 0.020 0.000 1.030 231 S CA 1.562 59.763 58.200 0.001 0.000 0.999 231 S CB -0.328 62.861 63.200 -0.020 0.000 0.844 231 S HN 0.155 nan 8.310 nan 0.000 0.459 232 D N 1.255 121.666 120.400 0.019 0.000 2.123 232 D HA -0.067 4.567 4.640 -0.011 0.000 0.196 232 D C 1.869 178.188 176.300 0.031 0.000 0.992 232 D CA 1.319 55.346 54.000 0.045 0.000 0.833 232 D CB -0.421 40.403 40.800 0.040 0.000 0.954 232 D HN 0.502 nan 8.370 nan 0.000 0.455 233 I N 0.381 120.969 120.570 0.029 0.000 2.394 233 I HA -0.177 3.987 4.170 -0.011 0.000 0.251 233 I C 2.406 178.539 176.117 0.026 0.000 1.136 233 I CA 0.800 62.122 61.300 0.037 0.000 1.425 233 I CB -0.062 37.980 38.000 0.070 0.000 1.079 233 I HN -0.107 nan 8.210 nan 0.000 0.425 234 R N -0.055 120.459 120.500 0.023 0.000 2.119 234 R HA -0.028 4.306 4.340 -0.011 0.000 0.222 234 R C 2.300 178.591 176.300 -0.015 0.000 1.088 234 R CA 0.716 56.825 56.100 0.016 0.000 0.984 234 R CB -0.097 30.215 30.300 0.021 0.000 0.884 234 R HN 0.183 nan 8.270 nan 0.000 0.447 235 V N 1.125 121.032 119.914 -0.012 0.000 2.358 235 V HA -0.213 3.901 4.120 -0.011 0.000 0.246 235 V C 2.009 178.025 176.094 -0.130 0.000 1.047 235 V CA 1.678 63.960 62.300 -0.030 0.000 1.035 235 V CB -0.341 31.506 31.823 0.041 0.000 0.658 235 V HN 0.324 nan 8.190 nan 0.000 0.452 236 E N -0.232 119.866 120.200 -0.170 0.000 2.070 236 E HA -0.297 4.046 4.350 -0.011 0.000 0.197 236 E C 2.338 178.532 176.600 -0.676 0.000 1.004 236 E CA 1.699 57.854 56.400 -0.407 0.000 0.805 236 E CB -0.131 29.380 29.700 -0.314 0.000 0.744 236 E HN 0.639 nan 8.360 nan 0.000 0.451 237 E N 0.326 120.337 120.200 -0.314 0.000 2.077 237 E HA -0.202 4.141 4.350 -0.011 0.000 0.193 237 E C 2.156 178.698 176.600 -0.096 0.000 0.989 237 E CA 1.507 57.838 56.400 -0.115 0.000 0.800 237 E CB -0.033 29.706 29.700 0.066 0.000 0.746 237 E HN 0.204 nan 8.360 nan 0.000 0.452 238 S N 0.372 116.016 115.700 -0.094 0.000 2.400 238 S HA -0.171 4.293 4.470 -0.011 0.000 0.232 238 S C 2.032 176.587 174.600 -0.075 0.000 1.025 238 S CA 1.133 59.300 58.200 -0.056 0.000 0.993 238 S CB -0.545 62.628 63.200 -0.046 0.000 0.808 238 S HN 0.318 nan 8.310 nan 0.000 0.478 239 I N -0.117 120.352 120.570 -0.168 0.000 2.233 239 I HA -0.105 4.059 4.170 -0.011 0.000 0.243 239 I C 2.323 178.421 176.117 -0.032 0.000 1.093 239 I CA 1.289 62.501 61.300 -0.146 0.000 1.380 239 I CB -0.556 37.299 38.000 -0.240 0.000 1.067 239 I HN 0.230 nan 8.210 nan 0.000 0.413 240 Y N 1.207 121.497 120.300 -0.017 0.000 2.207 240 Y HA -0.225 4.319 4.550 -0.011 0.000 0.287 240 Y C 2.645 178.544 175.900 -0.002 0.000 1.156 240 Y CA 0.696 58.789 58.100 -0.011 0.000 1.182 240 Y CB -1.045 37.420 38.460 0.009 0.000 0.979 240 Y HN 0.256 nan 8.280 nan 0.000 0.521 241 Q N -1.325 118.567 119.800 0.153 0.000 2.437 241 Q HA -0.111 4.222 4.340 -0.011 0.000 0.210 241 Q C 2.158 178.190 176.000 0.054 0.000 0.972 241 Q CA 0.843 56.700 55.803 0.090 0.000 0.903 241 Q CB -0.670 28.106 28.738 0.062 0.000 0.967 241 Q HN 0.509 nan 8.270 nan 0.000 0.486 242 C N 0.075 119.401 119.300 0.043 0.000 2.500 242 C HA 0.026 4.480 4.460 -0.011 0.000 0.273 242 C C 1.468 176.472 174.990 0.024 0.000 1.428 242 C CA -0.767 58.264 59.018 0.021 0.000 1.766 242 C CB -0.763 26.979 27.740 0.004 0.000 1.817 242 C HN 0.392 nan 8.230 nan 0.000 0.543 243 C N 1.663 120.987 119.300 0.040 0.000 2.656 243 C HA 0.168 4.622 4.460 -0.011 0.000 0.391 243 C C 0.576 175.581 174.990 0.026 0.000 1.300 243 C CA -0.488 58.547 59.018 0.029 0.000 2.302 243 C CB -0.109 27.653 27.740 0.036 0.000 2.655 243 C HN 0.512 nan 8.230 nan 0.000 0.656 244 D N 1.194 121.605 120.400 0.018 0.000 2.312 244 D HA 0.470 5.104 4.640 -0.011 0.000 0.252 244 D C -1.013 175.302 176.300 0.025 0.000 1.150 244 D CA 0.244 54.255 54.000 0.018 0.000 0.870 244 D CB 0.492 41.300 40.800 0.012 0.000 1.153 244 D HN 0.422 nan 8.370 nan 0.000 0.457 245 L N 2.139 123.380 121.223 0.031 0.000 2.409 245 L HA 0.515 4.849 4.340 -0.011 0.000 0.262 245 L C 0.140 177.038 176.870 0.045 0.000 0.992 245 L CA -1.112 53.753 54.840 0.042 0.000 0.817 245 L CB 1.940 44.029 42.059 0.051 0.000 1.350 245 L HN 0.408 nan 8.230 nan 0.000 0.411 246 A N 2.312 125.166 122.820 0.057 0.000 2.445 246 A HA 0.399 4.713 4.320 -0.011 0.000 0.242 246 A C -1.805 175.822 177.584 0.072 0.000 1.075 246 A CA -0.824 51.250 52.037 0.062 0.000 0.777 246 A CB -0.100 18.944 19.000 0.074 0.000 1.013 246 A HN 0.643 nan 8.150 nan 0.000 0.493 247 P HA -0.214 nan 4.420 nan 0.000 0.215 247 P C 1.007 178.344 177.300 0.062 0.000 1.163 247 P CA 1.911 65.043 63.100 0.052 0.000 0.894 247 P CB 0.105 31.831 31.700 0.044 0.000 0.791 248 E N -0.890 119.377 120.200 0.111 0.000 2.204 248 E HA -0.097 4.246 4.350 -0.011 0.000 0.194 248 E C 2.025 178.703 176.600 0.130 0.000 0.989 248 E CA 0.969 57.451 56.400 0.136 0.000 0.824 248 E CB -0.430 29.472 29.700 0.338 0.000 0.756 248 E HN 0.200 nan 8.360 nan 0.000 0.477 249 A N 1.483 124.420 122.820 0.196 0.000 1.929 249 A HA -0.137 4.177 4.320 -0.011 0.000 0.216 249 A C 2.092 179.718 177.584 0.071 0.000 1.176 249 A CA 0.929 53.080 52.037 0.189 0.000 0.628 249 A CB -0.271 18.834 19.000 0.175 0.000 0.816 249 A HN 0.035 nan 8.150 nan 0.000 0.444 250 R N -1.107 119.425 120.500 0.053 0.000 2.073 250 R HA -0.196 4.137 4.340 -0.011 0.000 0.234 250 R C 2.525 178.822 176.300 -0.005 0.000 1.134 250 R CA 1.890 58.009 56.100 0.033 0.000 0.952 250 R CB -0.209 30.109 30.300 0.030 0.000 0.850 250 R HN 0.582 nan 8.270 nan 0.000 0.433 251 Q N 0.185 119.961 119.800 -0.041 0.000 2.079 251 Q HA -0.064 4.269 4.340 -0.011 0.000 0.200 251 Q C 1.784 177.688 176.000 -0.161 0.000 0.974 251 Q CA 2.093 57.840 55.803 -0.093 0.000 0.840 251 Q CB -0.287 28.383 28.738 -0.113 0.000 0.898 251 Q HN 0.359 nan 8.270 nan 0.000 0.430 252 A N 0.213 122.885 122.820 -0.247 0.000 1.902 252 A HA -0.149 4.165 4.320 -0.011 0.000 0.217 252 A C 2.156 179.645 177.584 -0.159 0.000 1.181 252 A CA 1.542 53.365 52.037 -0.356 0.000 0.623 252 A CB -0.758 17.879 19.000 -0.604 0.000 0.818 252 A HN 0.481 nan 8.150 nan 0.000 0.443 253 I N -1.197 119.347 120.570 -0.044 0.000 2.252 253 I HA -0.237 3.927 4.170 -0.011 0.000 0.245 253 I C 2.689 178.837 176.117 0.051 0.000 1.102 253 I CA 1.719 63.052 61.300 0.055 0.000 1.385 253 I CB -0.277 37.786 38.000 0.106 0.000 1.064 253 I HN 0.352 nan 8.210 nan 0.000 0.414 254 R N 1.094 121.599 120.500 0.009 0.000 2.073 254 R HA -0.133 4.201 4.340 -0.011 0.000 0.234 254 R C 2.343 178.620 176.300 -0.039 0.000 1.134 254 R CA 2.161 58.262 56.100 0.003 0.000 0.952 254 R CB -0.456 29.836 30.300 -0.013 0.000 0.850 254 R HN 0.135 nan 8.270 nan 0.000 0.433 255 S N 0.416 116.060 115.700 -0.093 0.000 2.356 255 S HA -0.062 4.401 4.470 -0.011 0.000 0.223 255 S C 1.832 176.336 174.600 -0.161 0.000 1.032 255 S CA 1.375 59.500 58.200 -0.124 0.000 1.005 255 S CB -0.290 62.809 63.200 -0.169 0.000 0.867 255 S HN 0.273 nan 8.310 nan 0.000 0.449 256 L N 1.050 122.142 121.223 -0.218 0.000 2.083 256 L HA -0.142 4.191 4.340 -0.011 0.000 0.209 256 L C 2.647 179.229 176.870 -0.480 0.000 1.083 256 L CA 1.118 55.706 54.840 -0.420 0.000 0.752 256 L CB -1.022 40.740 42.059 -0.495 0.000 0.899 256 L HN 0.323 nan 8.230 nan 0.000 0.433 257 T N -1.013 113.462 114.554 -0.132 0.000 2.674 257 T HA -0.151 4.193 4.350 -0.011 0.000 0.265 257 T C 1.788 176.502 174.700 0.023 0.000 1.039 257 T CA 1.189 63.345 62.100 0.094 0.000 1.150 257 T CB -0.076 68.894 68.868 0.169 0.000 0.864 257 T HN 0.278 nan 8.240 nan 0.000 0.427 258 E N 0.949 121.138 120.200 -0.017 0.000 2.152 258 E HA 0.012 4.356 4.350 -0.011 0.000 0.192 258 E C 2.303 178.884 176.600 -0.032 0.000 0.983 258 E CA 0.804 57.197 56.400 -0.013 0.000 0.818 258 E CB -0.079 29.611 29.700 -0.017 0.000 0.758 258 E HN 0.457 nan 8.360 nan 0.000 0.467 259 R N -0.542 119.909 120.500 -0.082 0.000 2.237 259 R HA 0.129 4.462 4.340 -0.011 0.000 0.195 259 R C 1.791 178.028 176.300 -0.106 0.000 0.956 259 R CA 0.271 56.322 56.100 -0.082 0.000 1.029 259 R CB 0.338 30.579 30.300 -0.098 0.000 0.972 259 R HN 0.033 nan 8.270 nan 0.000 0.493 260 L N -2.317 118.805 121.223 -0.169 0.000 2.678 260 L HA 0.191 4.525 4.340 -0.011 0.000 0.187 260 L C 1.210 178.070 176.870 -0.017 0.000 1.073 260 L CA 0.626 55.371 54.840 -0.159 0.000 0.883 260 L CB -0.217 41.666 42.059 -0.294 0.000 1.501 260 L HN -0.147 nan 8.230 nan 0.000 0.488 261 Y N -0.003 120.308 120.300 0.019 0.000 2.224 261 Y HA -0.122 4.422 4.550 -0.011 0.000 0.289 261 Y C 2.531 178.438 175.900 0.012 0.000 1.146 261 Y CA 1.378 59.499 58.100 0.034 0.000 1.182 261 Y CB -0.859 37.643 38.460 0.070 0.000 0.983 261 Y HN 0.182 nan 8.280 nan 0.000 0.524 262 I N -0.960 119.700 120.570 0.150 0.000 2.493 262 I HA 0.080 4.243 4.170 -0.011 0.000 0.254 262 I C 1.235 177.361 176.117 0.016 0.000 1.160 262 I CA 1.398 62.743 61.300 0.074 0.000 1.445 262 I CB -0.448 37.587 38.000 0.058 0.000 1.086 262 I HN 0.256 nan 8.210 nan 0.000 0.433 263 G N -1.791 106.996 108.800 -0.022 0.000 2.356 263 G HA2 0.478 4.432 3.960 -0.011 0.000 0.288 263 G HA3 0.478 4.432 3.960 -0.011 0.000 0.288 263 G C -0.613 174.123 174.900 -0.274 0.000 1.302 263 G CA -0.304 44.709 45.100 -0.145 0.000 0.887 263 G HN 0.622 nan 8.290 nan 0.000 0.521 264 G N -1.063 107.297 108.800 -0.734 0.000 2.337 264 G HA2 0.690 4.644 3.960 -0.011 0.000 0.298 264 G HA3 0.690 4.644 3.960 -0.011 0.000 0.298 264 G C -3.419 170.842 174.900 -1.065 0.000 1.335 264 G CA 0.233 44.833 45.100 -0.833 0.000 0.875 264 G HN 0.901 nan 8.290 nan 0.000 0.579 265 P HA 0.402 nan 4.420 nan 0.000 0.271 265 P C -0.529 176.679 177.300 -0.154 0.000 1.218 265 P CA -0.029 62.951 63.100 -0.200 0.000 0.780 265 P CB 1.069 32.777 31.700 0.014 0.000 0.901 266 L N 2.356 123.536 121.223 -0.071 0.000 2.305 266 L HA 0.419 4.753 4.340 -0.011 0.000 0.284 266 L C 0.466 177.341 176.870 0.008 0.000 1.013 266 L CA -0.244 54.580 54.840 -0.026 0.000 0.819 266 L CB 1.617 43.698 42.059 0.037 0.000 1.227 266 L HN 0.272 nan 8.230 nan 0.000 0.417 267 T N 1.615 116.152 114.554 -0.028 0.000 2.807 267 T HA 0.322 4.666 4.350 -0.011 0.000 0.279 267 T C -0.087 174.595 174.700 -0.030 0.000 0.993 267 T CA -0.813 61.274 62.100 -0.021 0.000 0.970 267 T CB 1.403 70.245 68.868 -0.043 0.000 0.950 267 T HN 0.646 nan 8.240 nan 0.000 0.441 268 N N 0.959 119.658 118.700 -0.001 0.000 2.322 268 N HA 0.111 4.845 4.740 -0.011 0.000 0.270 268 N C 1.508 177.009 175.510 -0.015 0.000 1.286 268 N CA -0.219 52.830 53.050 -0.002 0.000 0.948 268 N CB 0.008 38.504 38.487 0.015 0.000 1.164 268 N HN 0.437 nan 8.380 nan 0.000 0.551 269 S N -1.344 114.356 115.700 -0.000 0.000 2.442 269 S HA -0.103 4.360 4.470 -0.011 0.000 0.236 269 S C 1.075 175.673 174.600 -0.003 0.000 1.007 269 S CA 0.696 58.898 58.200 0.004 0.000 0.965 269 S CB -0.448 62.766 63.200 0.024 0.000 0.773 269 S HN 0.603 nan 8.310 nan 0.000 0.504 270 K N 0.669 121.067 120.400 -0.002 0.000 2.444 270 K HA 0.243 4.556 4.320 -0.011 0.000 0.193 270 K C 1.225 177.818 176.600 -0.011 0.000 1.024 270 K CA 0.393 56.677 56.287 -0.005 0.000 1.077 270 K CB -0.143 32.358 32.500 0.001 0.000 0.833 270 K HN 0.570 nan 8.250 nan 0.000 0.517 271 G N 1.803 110.593 108.800 -0.016 0.000 2.141 271 G HA2 -0.274 3.680 3.960 -0.011 0.000 0.242 271 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.242 271 G C -0.292 174.604 174.900 -0.008 0.000 0.982 271 G CA -0.130 44.958 45.100 -0.021 0.000 0.662 271 G HN 0.349 nan 8.290 nan 0.000 0.527 272 Q N -0.089 119.713 119.800 0.003 0.000 2.230 272 Q HA 0.379 4.713 4.340 -0.011 0.000 0.248 272 Q C 0.263 176.280 176.000 0.028 0.000 0.915 272 Q CA -0.622 55.191 55.803 0.016 0.000 0.900 272 Q CB 1.134 29.884 28.738 0.021 0.000 1.229 272 Q HN 0.384 nan 8.270 nan 0.000 0.439 273 N N 1.182 119.905 118.700 0.038 0.000 2.420 273 N HA 0.033 4.767 4.740 -0.011 0.000 0.262 273 N C -0.169 175.394 175.510 0.088 0.000 1.144 273 N CA -0.428 52.656 53.050 0.056 0.000 0.952 273 N CB 0.503 39.023 38.487 0.056 0.000 1.081 273 N HN 0.591 nan 8.380 nan 0.000 0.480 274 C N 2.970 122.341 119.300 0.118 0.000 2.533 274 C HA 0.383 4.837 4.460 -0.011 0.000 0.272 274 C C 1.278 176.435 174.990 0.279 0.000 1.371 274 C CA 0.473 59.617 59.018 0.209 0.000 1.758 274 C CB -1.168 26.727 27.740 0.258 0.000 1.972 274 C HN 0.975 nan 8.230 nan 0.000 0.522 275 G N -1.519 107.375 108.800 0.155 0.000 2.373 275 G HA2 0.272 4.226 3.960 -0.011 0.000 0.250 275 G HA3 0.272 4.226 3.960 -0.011 0.000 0.250 275 G C -2.083 172.853 174.900 0.060 0.000 1.304 275 G CA -0.434 44.712 45.100 0.077 0.000 0.948 275 G HN 0.020 nan 8.290 nan 0.000 0.474 276 Y N 0.633 120.816 120.300 -0.195 0.000 2.524 276 Y HA 0.779 5.323 4.550 -0.010 0.000 0.347 276 Y C 0.088 175.862 175.900 -0.211 0.000 1.005 276 Y CA -0.850 57.154 58.100 -0.159 0.000 1.025 276 Y CB 2.078 40.456 38.460 -0.136 0.000 1.275 276 Y HN 0.717 nan 8.280 nan 0.000 0.460 277 R N 4.041 124.306 120.500 -0.392 0.000 2.532 277 R HA 0.589 4.923 4.340 -0.011 0.000 0.295 277 R C -0.751 175.364 176.300 -0.308 0.000 0.968 277 R CA -0.591 55.283 56.100 -0.376 0.000 0.916 277 R CB 1.053 31.199 30.300 -0.257 0.000 1.124 277 R HN 0.931 nan 8.270 nan 0.000 0.463 278 R N 2.669 122.963 120.500 -0.343 0.000 2.615 278 R HA 0.208 4.542 4.340 -0.011 0.000 0.448 278 R C -0.548 175.613 176.300 -0.232 0.000 1.009 278 R CA -0.290 55.701 56.100 -0.183 0.000 1.111 278 R CB 0.548 30.778 30.300 -0.116 0.000 1.461 278 R HN 0.794 nan 8.270 nan 0.000 0.587 279 C N -1.680 117.439 119.300 -0.302 0.000 3.301 279 C HA 0.634 5.087 4.460 -0.011 0.000 0.367 279 C C -0.190 174.742 174.990 -0.097 0.000 1.980 279 C CA -1.453 57.435 59.018 -0.217 0.000 1.349 279 C CB 1.196 28.742 27.740 -0.323 0.000 2.412 279 C HN 0.312 nan 8.230 nan 0.000 0.451 280 R N 1.104 121.599 120.500 -0.009 0.000 2.522 280 R HA 0.502 4.835 4.340 -0.011 0.000 0.284 280 R C -0.036 176.329 176.300 0.108 0.000 1.032 280 R CA 0.885 57.031 56.100 0.076 0.000 1.049 280 R CB 0.036 30.422 30.300 0.144 0.000 0.956 280 R HN 1.142 nan 8.270 nan 0.000 0.422 281 A N 3.377 126.272 122.820 0.124 0.000 2.301 281 A HA 0.263 4.577 4.320 -0.011 0.000 0.298 281 A C 1.026 178.712 177.584 0.169 0.000 1.185 281 A CA -0.033 52.097 52.037 0.154 0.000 0.830 281 A CB 0.736 19.828 19.000 0.154 0.000 1.112 281 A HN 1.025 nan 8.150 nan 0.000 0.508 282 S N 2.277 118.090 115.700 0.187 0.000 2.423 282 S HA -0.009 4.455 4.470 -0.011 0.000 0.231 282 S C 1.162 175.861 174.600 0.165 0.000 1.014 282 S CA 1.061 59.366 58.200 0.174 0.000 0.965 282 S CB -0.160 63.147 63.200 0.178 0.000 0.785 282 S HN 1.285 nan 8.310 nan 0.000 0.495 283 G N 2.055 110.979 108.800 0.207 0.000 4.178 283 G HA2 0.525 4.478 3.960 -0.011 0.000 0.287 283 G HA3 0.525 4.478 3.960 -0.011 0.000 0.287 283 G C -0.165 174.866 174.900 0.218 0.000 1.293 283 G CA -0.097 45.131 45.100 0.214 0.000 1.393 283 G HN 0.619 nan 8.290 nan 0.000 0.623 284 V N -2.298 117.725 119.914 0.182 0.000 3.074 284 V HA 0.558 4.672 4.120 -0.011 0.000 0.314 284 V C 1.241 177.416 176.094 0.134 0.000 1.117 284 V CA -0.995 61.429 62.300 0.208 0.000 1.014 284 V CB 1.699 33.703 31.823 0.303 0.000 1.057 284 V HN 0.079 nan 8.190 nan 0.000 0.438 285 L N 2.162 123.477 121.223 0.152 0.000 2.131 285 L HA -0.025 4.309 4.340 -0.011 0.000 0.210 285 L C 2.340 179.221 176.870 0.019 0.000 1.092 285 L CA 3.002 57.908 54.840 0.111 0.000 0.759 285 L CB -0.641 41.511 42.059 0.154 0.000 0.903 285 L HN 1.087 nan 8.230 nan 0.000 0.435 286 T N -5.937 108.543 114.554 -0.123 0.000 3.148 286 T HA -0.022 4.322 4.350 -0.011 0.000 0.253 286 T C 1.612 176.255 174.700 -0.095 0.000 1.134 286 T CA 0.812 62.798 62.100 -0.191 0.000 1.051 286 T CB -0.710 67.885 68.868 -0.455 0.000 0.959 286 T HN 0.262 nan 8.240 nan 0.000 0.525 287 T N 2.065 116.592 114.554 -0.045 0.000 2.652 287 T HA -0.162 4.181 4.350 -0.011 0.000 0.267 287 T C 2.220 176.937 174.700 0.027 0.000 1.039 287 T CA 1.790 63.900 62.100 0.017 0.000 1.153 287 T CB -0.669 68.235 68.868 0.060 0.000 0.863 287 T HN 0.554 nan 8.240 nan 0.000 0.428 288 S N -0.169 115.526 115.700 -0.009 0.000 2.348 288 S HA -0.158 4.305 4.470 -0.011 0.000 0.221 288 S C 2.468 177.076 174.600 0.014 0.000 1.033 288 S CA 1.500 59.679 58.200 -0.035 0.000 1.010 288 S CB -0.981 62.095 63.200 -0.207 0.000 0.891 288 S HN 0.678 nan 8.310 nan 0.000 0.442 289 C N 1.339 120.628 119.300 -0.018 0.000 2.436 289 C HA 0.083 4.536 4.460 -0.011 0.000 0.277 289 C C 2.862 177.900 174.990 0.079 0.000 1.241 289 C CA 1.224 60.253 59.018 0.019 0.000 1.721 289 C CB -1.847 25.881 27.740 -0.020 0.000 2.043 289 C HN 0.707 nan 8.230 nan 0.000 0.472 290 G N 0.622 109.478 108.800 0.094 0.000 2.459 290 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.217 290 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.217 290 G C 1.504 176.479 174.900 0.125 0.000 1.183 290 G CA 1.235 46.397 45.100 0.102 0.000 0.776 290 G HN 0.611 nan 8.290 nan 0.000 0.552 291 N N 0.391 119.165 118.700 0.123 0.000 2.120 291 N HA -0.085 4.649 4.740 -0.011 0.000 0.188 291 N C 2.428 177.969 175.510 0.051 0.000 1.024 291 N CA 1.669 54.783 53.050 0.107 0.000 0.852 291 N CB -0.826 37.629 38.487 -0.053 0.000 1.003 291 N HN 0.275 nan 8.380 nan 0.000 0.424 292 T N 1.724 116.330 114.554 0.086 0.000 2.684 292 T HA -0.043 4.300 4.350 -0.011 0.000 0.267 292 T C 2.135 176.923 174.700 0.147 0.000 1.036 292 T CA 0.817 62.996 62.100 0.132 0.000 1.148 292 T CB -0.345 68.675 68.868 0.253 0.000 0.863 292 T HN 0.139 nan 8.240 nan 0.000 0.436 293 L N 0.609 121.893 121.223 0.102 0.000 2.046 293 L HA -0.105 4.229 4.340 -0.011 0.000 0.208 293 L C 2.958 179.922 176.870 0.157 0.000 1.077 293 L CA 1.212 56.098 54.840 0.077 0.000 0.747 293 L CB -1.043 41.009 42.059 -0.010 0.000 0.896 293 L HN 0.275 nan 8.230 nan 0.000 0.432 294 T N -1.365 113.301 114.554 0.187 0.000 2.777 294 T HA -0.224 4.120 4.350 -0.011 0.000 0.266 294 T C 2.023 176.926 174.700 0.340 0.000 1.040 294 T CA 1.432 63.682 62.100 0.250 0.000 1.141 294 T CB -0.421 68.635 68.868 0.314 0.000 0.868 294 T HN 0.460 nan 8.240 nan 0.000 0.444 295 C N 0.622 120.161 119.300 0.398 0.000 2.453 295 C HA -0.061 4.392 4.460 -0.011 0.000 0.277 295 C C 2.400 177.559 174.990 0.280 0.000 1.262 295 C CA 0.454 59.705 59.018 0.388 0.000 1.718 295 C CB -1.391 26.463 27.740 0.191 0.000 2.031 295 C HN 0.654 nan 8.230 nan 0.000 0.480 296 Y N 1.158 121.529 120.300 0.118 0.000 2.181 296 Y HA -0.125 4.419 4.550 -0.010 0.000 0.288 296 Y C 2.138 178.068 175.900 0.050 0.000 1.146 296 Y CA 2.114 60.262 58.100 0.080 0.000 1.164 296 Y CB -0.557 37.934 38.460 0.053 0.000 0.982 296 Y HN 0.356 nan 8.280 nan 0.000 0.515 297 L N 0.985 122.325 121.223 0.194 0.000 1.994 297 L HA -0.159 4.175 4.340 -0.011 0.000 0.208 297 L C 2.105 178.925 176.870 -0.082 0.000 1.071 297 L CA 1.982 56.822 54.840 0.000 0.000 0.745 297 L CB -0.911 41.114 42.059 -0.058 0.000 0.892 297 L HN 0.132 nan 8.230 nan 0.000 0.431 298 K N -0.333 120.084 120.400 0.028 0.000 2.025 298 K HA -0.066 4.248 4.320 -0.011 0.000 0.207 298 K C 2.104 178.741 176.600 0.062 0.000 1.049 298 K CA 1.336 57.641 56.287 0.030 0.000 0.933 298 K CB -0.448 32.142 32.500 0.151 0.000 0.714 298 K HN 0.489 nan 8.250 nan 0.000 0.438 299 A N 1.125 123.986 122.820 0.069 0.000 1.877 299 A HA -0.158 4.155 4.320 -0.011 0.000 0.216 299 A C 2.270 179.917 177.584 0.105 0.000 1.186 299 A CA 2.075 54.190 52.037 0.131 0.000 0.620 299 A CB -1.053 18.068 19.000 0.200 0.000 0.822 299 A HN 0.253 nan 8.150 nan 0.000 0.443 300 T N 0.413 114.900 114.554 -0.113 0.000 2.684 300 T HA -0.064 4.280 4.350 -0.011 0.000 0.267 300 T C 2.198 176.864 174.700 -0.056 0.000 1.036 300 T CA 1.737 63.730 62.100 -0.178 0.000 1.148 300 T CB -0.482 68.126 68.868 -0.434 0.000 0.863 300 T HN 0.602 nan 8.240 nan 0.000 0.436 301 A N 1.242 124.040 122.820 -0.035 0.000 1.972 301 A HA 0.211 4.525 4.320 -0.011 0.000 0.219 301 A C 2.602 180.254 177.584 0.113 0.000 1.169 301 A CA 1.700 53.765 52.037 0.047 0.000 0.635 301 A CB -0.941 18.086 19.000 0.044 0.000 0.810 301 A HN 0.509 nan 8.150 nan 0.000 0.446 302 A N -1.036 121.873 122.820 0.149 0.000 1.930 302 A HA -0.129 4.185 4.320 -0.011 0.000 0.217 302 A C 2.251 179.905 177.584 0.117 0.000 1.175 302 A CA 1.529 53.569 52.037 0.004 0.000 0.627 302 A CB -1.206 17.492 19.000 -0.503 0.000 0.815 302 A HN 0.583 nan 8.150 nan 0.000 0.443 303 C N -0.741 118.707 119.300 0.246 0.000 2.413 303 C HA -0.099 4.354 4.460 -0.011 0.000 0.277 303 C C 2.882 177.888 174.990 0.026 0.000 1.265 303 C CA 1.164 60.312 59.018 0.217 0.000 1.752 303 C CB -1.316 26.505 27.740 0.135 0.000 1.998 303 C HN 0.605 nan 8.230 nan 0.000 0.489 304 R N 1.044 121.480 120.500 -0.106 0.000 2.075 304 R HA -0.046 4.288 4.340 -0.011 0.000 0.232 304 R C 2.407 178.453 176.300 -0.423 0.000 1.126 304 R CA 1.500 57.430 56.100 -0.283 0.000 0.963 304 R CB -0.502 29.546 30.300 -0.419 0.000 0.858 304 R HN 0.524 nan 8.270 nan 0.000 0.435 305 A N 1.297 123.849 122.820 -0.448 0.000 1.969 305 A HA -0.041 4.273 4.320 -0.011 0.000 0.218 305 A C 2.213 179.761 177.584 -0.060 0.000 1.169 305 A CA 1.581 53.491 52.037 -0.211 0.000 0.635 305 A CB -0.389 18.573 19.000 -0.063 0.000 0.810 305 A HN 0.377 nan 8.150 nan 0.000 0.445 306 A N -1.073 121.734 122.820 -0.022 0.000 2.208 306 A HA 0.249 4.563 4.320 -0.011 0.000 0.209 306 A C 0.946 178.541 177.584 0.018 0.000 1.161 306 A CA 0.691 52.746 52.037 0.031 0.000 0.782 306 A CB -0.459 18.617 19.000 0.128 0.000 0.816 306 A HN 0.490 nan 8.150 nan 0.000 0.477 307 K N -0.698 119.698 120.400 -0.006 0.000 3.148 307 K HA -0.164 4.150 4.320 -0.011 0.000 0.267 307 K C -0.804 175.801 176.600 0.009 0.000 0.996 307 K CA 0.407 56.694 56.287 -0.000 0.000 0.737 307 K CB -1.881 30.624 32.500 0.009 0.000 1.308 307 K HN 0.540 nan 8.250 nan 0.000 0.470 308 L N 1.404 122.638 121.223 0.018 0.000 2.350 308 L HA 0.153 4.487 4.340 -0.011 0.000 0.275 308 L C 0.945 177.819 176.870 0.007 0.000 1.099 308 L CA -0.598 54.254 54.840 0.019 0.000 0.808 308 L CB 0.795 42.879 42.059 0.041 0.000 1.149 308 L HN 0.128 nan 8.230 nan 0.000 0.442 309 Q N 1.380 121.180 119.800 -0.001 0.000 2.235 309 Q HA 0.162 4.496 4.340 -0.011 0.000 0.250 309 Q C -0.634 175.353 176.000 -0.022 0.000 0.909 309 Q CA -0.542 55.254 55.803 -0.010 0.000 0.910 309 Q CB 1.225 29.955 28.738 -0.014 0.000 1.223 309 Q HN 0.497 nan 8.270 nan 0.000 0.432 310 D N 0.076 120.464 120.400 -0.021 0.000 2.697 310 D HA -0.168 4.466 4.640 -0.011 0.000 0.235 310 D C -0.816 175.462 176.300 -0.037 0.000 1.167 310 D CA 0.502 54.484 54.000 -0.030 0.000 0.656 310 D CB -1.318 39.454 40.800 -0.047 0.000 1.025 310 D HN 0.450 nan 8.370 nan 0.000 0.419 311 C N 0.426 119.711 119.300 -0.025 0.000 2.601 311 C HA 0.512 4.965 4.460 -0.011 0.000 0.409 311 C C 1.071 176.046 174.990 -0.026 0.000 1.293 311 C CA -0.140 58.858 59.018 -0.035 0.000 2.101 311 C CB 0.799 28.524 27.740 -0.025 0.000 2.639 311 C HN 0.384 nan 8.230 nan 0.000 0.592 312 T N 5.016 119.546 114.554 -0.041 0.000 2.949 312 T HA 0.446 4.790 4.350 -0.011 0.000 0.300 312 T C -0.418 174.286 174.700 0.008 0.000 0.988 312 T CA -0.250 61.855 62.100 0.008 0.000 0.993 312 T CB 0.778 69.626 68.868 -0.033 0.000 0.984 312 T HN 0.535 nan 8.240 nan 0.000 0.442 313 M N 2.947 122.594 119.600 0.078 0.000 2.598 313 M HA 0.677 5.150 4.480 -0.011 0.000 0.317 313 M C -1.170 175.247 176.300 0.194 0.000 1.201 313 M CA -1.165 54.178 55.300 0.071 0.000 0.971 313 M CB 1.799 34.422 32.600 0.037 0.000 1.657 313 M HN 0.314 nan 8.290 nan 0.000 0.470 314 L N 2.207 123.509 121.223 0.130 0.000 2.446 314 L HA 0.585 4.918 4.340 -0.011 0.000 0.268 314 L C -1.494 175.400 176.870 0.039 0.000 0.975 314 L CA -0.401 54.523 54.840 0.139 0.000 0.848 314 L CB 1.760 43.914 42.059 0.159 0.000 1.225 314 L HN 0.468 nan 8.230 nan 0.000 0.410 315 V N 4.175 124.103 119.914 0.025 0.000 2.495 315 V HA 0.598 4.712 4.120 -0.011 0.000 0.298 315 V C -0.652 175.307 176.094 -0.226 0.000 1.031 315 V CA -0.631 61.658 62.300 -0.018 0.000 0.871 315 V CB 1.954 33.859 31.823 0.136 0.000 0.988 315 V HN 0.779 nan 8.190 nan 0.000 0.432 316 N N 3.521 122.041 118.700 -0.299 0.000 2.617 316 N HA 0.613 5.347 4.740 -0.011 0.000 0.263 316 N C 0.526 175.957 175.510 -0.132 0.000 1.074 316 N CA 0.553 53.226 53.050 -0.628 0.000 0.841 316 N CB 1.712 39.711 38.487 -0.814 0.000 1.221 316 N HN 1.067 nan 8.380 nan 0.000 0.529 317 G N 2.443 111.314 108.800 0.118 0.000 2.622 317 G HA2 -0.395 3.558 3.960 -0.011 0.000 0.307 317 G HA3 -0.395 3.558 3.960 -0.011 0.000 0.307 317 G C 0.463 175.242 174.900 -0.200 0.000 1.226 317 G CA 0.797 45.928 45.100 0.051 0.000 0.997 317 G HN 0.629 nan 8.290 nan 0.000 0.551 318 D N 1.094 121.289 120.400 -0.343 0.000 2.340 318 D HA 0.138 4.771 4.640 -0.011 0.000 0.220 318 D C 0.416 176.606 176.300 -0.183 0.000 1.039 318 D CA 0.784 54.402 54.000 -0.637 0.000 0.866 318 D CB -0.039 40.317 40.800 -0.740 0.000 0.913 318 D HN 0.407 nan 8.370 nan 0.000 0.523 319 D N 0.620 120.969 120.400 -0.086 0.000 2.280 319 D HA 0.300 4.934 4.640 -0.011 0.000 0.243 319 D C -0.994 175.308 176.300 0.004 0.000 1.129 319 D CA -0.549 53.444 54.000 -0.012 0.000 0.848 319 D CB 1.125 41.913 40.800 -0.021 0.000 1.107 319 D HN 0.063 nan 8.370 nan 0.000 0.471 320 L N 4.770 126.035 121.223 0.070 0.000 2.386 320 L HA 0.554 4.888 4.340 -0.011 0.000 0.271 320 L C -1.740 175.134 176.870 0.007 0.000 0.993 320 L CA -0.702 54.183 54.840 0.074 0.000 0.819 320 L CB 1.996 44.171 42.059 0.193 0.000 1.294 320 L HN 0.147 nan 8.230 nan 0.000 0.414 321 V N 5.928 125.796 119.914 -0.077 0.000 2.623 321 V HA 0.729 4.843 4.120 -0.011 0.000 0.304 321 V C -1.425 174.496 176.094 -0.288 0.000 1.054 321 V CA -0.320 61.868 62.300 -0.186 0.000 0.882 321 V CB 2.278 34.032 31.823 -0.114 0.000 1.002 321 V HN 0.593 nan 8.190 nan 0.000 0.424 322 V N 7.775 127.331 119.914 -0.598 0.000 2.555 322 V HA 0.607 4.721 4.120 -0.011 0.000 0.302 322 V C -0.310 175.524 176.094 -0.434 0.000 1.038 322 V CA -0.516 61.425 62.300 -0.598 0.000 0.887 322 V CB 1.937 33.162 31.823 -0.997 0.000 0.991 322 V HN 0.742 nan 8.190 nan 0.000 0.434 323 I N 4.761 125.201 120.570 -0.217 0.000 2.439 323 I HA 0.561 4.724 4.170 -0.011 0.000 0.285 323 I C -0.069 175.976 176.117 -0.120 0.000 1.021 323 I CA -0.284 60.948 61.300 -0.112 0.000 1.091 323 I CB 1.541 39.511 38.000 -0.051 0.000 1.242 323 I HN 0.878 nan 8.210 nan 0.000 0.439 324 C N 2.439 121.676 119.300 -0.104 0.000 3.235 324 C HA 0.704 5.158 4.460 -0.011 0.000 0.351 324 C C -0.074 174.843 174.990 -0.121 0.000 1.520 324 C CA -0.854 58.111 59.018 -0.088 0.000 1.474 324 C CB 1.433 29.159 27.740 -0.024 0.000 2.019 324 C HN 0.713 nan 8.230 nan 0.000 0.446 325 E N 1.330 121.478 120.200 -0.087 0.000 2.152 325 E HA 0.408 4.752 4.350 -0.011 0.000 0.285 325 E C 0.111 176.684 176.600 -0.045 0.000 1.043 325 E CA 0.440 56.787 56.400 -0.089 0.000 0.839 325 E CB 0.880 30.539 29.700 -0.069 0.000 1.069 325 E HN 0.790 nan 8.360 nan 0.000 0.399 326 S N 3.165 118.845 115.700 -0.034 0.000 2.549 326 S HA 0.317 4.781 4.470 -0.011 0.000 0.286 326 S C 0.530 175.138 174.600 0.014 0.000 1.314 326 S CA 0.307 58.531 58.200 0.041 0.000 1.062 326 S CB 0.626 63.896 63.200 0.117 0.000 0.865 326 S HN 0.603 nan 8.310 nan 0.000 0.498 327 A N 3.464 126.301 122.820 0.028 0.000 2.431 327 A HA 0.659 4.972 4.320 -0.011 0.000 0.239 327 A C 0.847 178.433 177.584 0.003 0.000 1.230 327 A CA 0.298 52.339 52.037 0.007 0.000 0.928 327 A CB -0.439 18.565 19.000 0.007 0.000 1.006 327 A HN 1.806 nan 8.150 nan 0.000 0.520 328 G N -1.936 106.870 108.800 0.010 0.000 2.535 328 G HA2 0.123 4.076 3.960 -0.011 0.000 0.662 328 G HA3 0.123 4.076 3.960 -0.011 0.000 0.662 328 G C 0.265 175.172 174.900 0.012 0.000 1.417 328 G CA -0.120 44.968 45.100 -0.019 0.000 0.866 328 G HN 0.206 nan 8.290 nan 0.000 0.647 329 T N 1.067 115.598 114.554 -0.038 0.000 2.699 329 T HA -0.191 4.152 4.350 -0.011 0.000 0.268 329 T C 2.483 177.214 174.700 0.051 0.000 1.036 329 T CA 2.251 64.364 62.100 0.022 0.000 1.147 329 T CB -0.168 68.673 68.868 -0.045 0.000 0.862 329 T HN 0.537 nan 8.240 nan 0.000 0.446 330 Q N 0.806 120.616 119.800 0.017 0.000 1.990 330 Q HA -0.110 4.224 4.340 -0.011 0.000 0.200 330 Q C 2.635 178.645 176.000 0.018 0.000 0.980 330 Q CA 1.373 57.185 55.803 0.015 0.000 0.832 330 Q CB -0.434 28.306 28.738 0.003 0.000 0.897 330 Q HN 0.737 nan 8.270 nan 0.000 0.427 331 E N 0.942 121.151 120.200 0.015 0.000 2.110 331 E HA -0.191 4.152 4.350 -0.011 0.000 0.193 331 E C 1.354 177.963 176.600 0.015 0.000 0.988 331 E CA 1.127 57.535 56.400 0.012 0.000 0.804 331 E CB -0.353 29.353 29.700 0.009 0.000 0.745 331 E HN 0.252 nan 8.360 nan 0.000 0.458 332 D N 1.959 122.383 120.400 0.040 0.000 2.092 332 D HA -0.120 4.514 4.640 -0.011 0.000 0.193 332 D C 2.037 178.331 176.300 -0.010 0.000 0.994 332 D CA 2.175 56.197 54.000 0.037 0.000 0.828 332 D CB -0.479 40.404 40.800 0.138 0.000 0.963 332 D HN 0.326 nan 8.370 nan 0.000 0.450 333 A N 0.835 123.664 122.820 0.015 0.000 1.940 333 A HA -0.076 4.237 4.320 -0.011 0.000 0.219 333 A C 2.281 179.850 177.584 -0.026 0.000 1.176 333 A CA 2.362 54.393 52.037 -0.010 0.000 0.631 333 A CB -0.645 18.364 19.000 0.016 0.000 0.814 333 A HN 0.257 nan 8.150 nan 0.000 0.446 334 A N -0.461 122.351 122.820 -0.013 0.000 1.929 334 A HA 0.291 4.605 4.320 -0.011 0.000 0.216 334 A C 2.447 180.019 177.584 -0.020 0.000 1.176 334 A CA 1.687 53.717 52.037 -0.013 0.000 0.628 334 A CB -0.811 18.186 19.000 -0.005 0.000 0.816 334 A HN 0.959 nan 8.150 nan 0.000 0.444 335 A N -0.461 122.343 122.820 -0.027 0.000 1.898 335 A HA 0.016 4.330 4.320 -0.011 0.000 0.216 335 A C 2.082 179.635 177.584 -0.051 0.000 1.181 335 A CA 1.591 53.611 52.037 -0.028 0.000 0.620 335 A CB -0.582 18.401 19.000 -0.028 0.000 0.819 335 A HN 0.556 nan 8.150 nan 0.000 0.442 336 L N -0.134 121.007 121.223 -0.136 0.000 2.046 336 L HA -0.118 4.215 4.340 -0.011 0.000 0.208 336 L C 2.454 179.297 176.870 -0.045 0.000 1.077 336 L CA 1.814 56.510 54.840 -0.239 0.000 0.747 336 L CB -0.518 41.318 42.059 -0.372 0.000 0.896 336 L HN 0.331 nan 8.230 nan 0.000 0.432 337 R N -0.987 119.495 120.500 -0.029 0.000 2.096 337 R HA -0.137 4.197 4.340 -0.011 0.000 0.235 337 R C 2.202 178.507 176.300 0.007 0.000 1.127 337 R CA 1.259 57.360 56.100 0.001 0.000 0.968 337 R CB -0.510 29.785 30.300 -0.008 0.000 0.861 337 R HN 0.528 nan 8.270 nan 0.000 0.440 338 A N 0.586 123.409 122.820 0.005 0.000 1.898 338 A HA -0.194 4.120 4.320 -0.011 0.000 0.216 338 A C 1.926 179.504 177.584 -0.011 0.000 1.181 338 A CA 1.060 53.092 52.037 -0.007 0.000 0.620 338 A CB -0.645 18.356 19.000 0.001 0.000 0.819 338 A HN 0.385 nan 8.150 nan 0.000 0.442 339 F N 1.390 121.271 119.950 -0.115 0.000 2.095 339 F HA -0.191 4.330 4.527 -0.011 0.000 0.298 339 F C 2.439 178.159 175.800 -0.133 0.000 1.104 339 F CA 2.408 60.332 58.000 -0.126 0.000 1.232 339 F CB -0.672 38.230 39.000 -0.164 0.000 0.987 339 F HN 0.199 nan 8.300 nan 0.000 0.475 340 T N 0.111 114.668 114.554 0.005 0.000 2.788 340 T HA -0.174 4.170 4.350 -0.011 0.000 0.268 340 T C 1.702 176.341 174.700 -0.102 0.000 1.044 340 T CA 1.704 63.810 62.100 0.010 0.000 1.139 340 T CB -0.298 68.686 68.868 0.194 0.000 0.867 340 T HN 0.415 nan 8.240 nan 0.000 0.454 341 E N 1.048 121.181 120.200 -0.112 0.000 2.072 341 E HA -0.043 4.300 4.350 -0.011 0.000 0.191 341 E C 2.580 179.029 176.600 -0.252 0.000 0.985 341 E CA 0.980 57.298 56.400 -0.136 0.000 0.801 341 E CB -0.207 29.430 29.700 -0.104 0.000 0.750 341 E HN 0.467 nan 8.360 nan 0.000 0.452 342 A N 1.486 124.099 122.820 -0.344 0.000 1.858 342 A HA -0.195 4.119 4.320 -0.011 0.000 0.216 342 A C 2.191 179.347 177.584 -0.714 0.000 1.190 342 A CA 1.342 53.036 52.037 -0.572 0.000 0.617 342 A CB -0.390 18.322 19.000 -0.481 0.000 0.827 342 A HN 0.115 nan 8.150 nan 0.000 0.443 343 M N -0.135 119.133 119.600 -0.554 0.000 2.144 343 M HA -0.137 4.337 4.480 -0.011 0.000 0.260 343 M C 2.158 178.362 176.300 -0.159 0.000 1.067 343 M CA 2.100 57.193 55.300 -0.345 0.000 1.095 343 M CB -1.925 30.348 32.600 -0.546 0.000 1.365 343 M HN 0.476 nan 8.290 nan 0.000 0.406 344 T N -0.119 114.338 114.554 -0.162 0.000 2.777 344 T HA -0.093 4.251 4.350 -0.011 0.000 0.266 344 T C 1.965 176.594 174.700 -0.118 0.000 1.040 344 T CA 1.019 63.068 62.100 -0.085 0.000 1.141 344 T CB -0.145 68.681 68.868 -0.069 0.000 0.868 344 T HN 0.389 nan 8.240 nan 0.000 0.444 345 R N 0.060 120.421 120.500 -0.231 0.000 2.115 345 R HA -0.043 4.291 4.340 -0.011 0.000 0.230 345 R C 1.656 177.885 176.300 -0.118 0.000 1.111 345 R CA 1.068 57.038 56.100 -0.217 0.000 0.976 345 R CB -0.284 29.818 30.300 -0.331 0.000 0.870 345 R HN 0.429 nan 8.270 nan 0.000 0.445 346 Y N 0.255 120.492 120.300 -0.103 0.000 2.553 346 Y HA 0.063 4.607 4.550 -0.011 0.000 0.303 346 Y C 0.884 176.725 175.900 -0.099 0.000 1.194 346 Y CA -0.200 57.825 58.100 -0.125 0.000 1.305 346 Y CB -0.268 38.138 38.460 -0.090 0.000 1.045 346 Y HN -0.022 nan 8.280 nan 0.000 0.514 347 S N -0.272 115.461 115.700 0.055 0.000 3.968 347 S HA -0.100 4.363 4.470 -0.011 0.000 0.373 347 S C 0.001 174.608 174.600 0.012 0.000 0.974 347 S CA 0.457 58.675 58.200 0.030 0.000 1.124 347 S CB -1.426 61.785 63.200 0.018 0.000 0.862 347 S HN 0.738 nan 8.310 nan 0.000 0.492 348 A N 1.693 124.537 122.820 0.039 0.000 3.292 348 A HA 0.555 4.869 4.320 -0.011 0.000 0.231 348 A C -2.140 175.547 177.584 0.172 0.000 0.952 348 A CA -0.556 51.526 52.037 0.075 0.000 1.044 348 A CB 0.752 19.829 19.000 0.127 0.000 1.236 348 A HN 0.486 nan 8.150 nan 0.000 0.525 349 P HA 0.178 nan 4.420 nan 0.000 0.268 349 P C -2.803 174.547 177.300 0.085 0.000 1.208 349 P CA -0.540 62.601 63.100 0.069 0.000 0.777 349 P CB 0.308 31.980 31.700 -0.047 0.000 0.875 350 P HA 0.096 nan 4.420 nan 0.000 0.277 350 P C 0.517 177.750 177.300 -0.112 0.000 1.240 350 P CA 0.085 63.096 63.100 -0.149 0.000 0.798 350 P CB 0.975 32.602 31.700 -0.122 0.000 0.979 351 G N 1.944 110.659 108.800 -0.141 0.000 2.680 351 G HA2 0.050 4.003 3.960 -0.011 0.000 0.224 351 G HA3 0.050 4.003 3.960 -0.011 0.000 0.224 351 G C -0.222 174.631 174.900 -0.078 0.000 1.454 351 G CA 0.028 45.083 45.100 -0.076 0.000 0.900 351 G HN 0.452 nan 8.290 nan 0.000 0.570 352 D N 2.242 122.592 120.400 -0.083 0.000 2.351 352 D HA 0.350 4.983 4.640 -0.011 0.000 0.251 352 D C -2.321 173.937 176.300 -0.070 0.000 1.137 352 D CA -0.999 52.965 54.000 -0.060 0.000 0.879 352 D CB 1.272 42.047 40.800 -0.042 0.000 1.181 352 D HN -0.022 nan 8.370 nan 0.000 0.448 353 P HA 0.096 nan 4.420 nan 0.000 0.264 353 P C -2.278 175.026 177.300 0.006 0.000 1.193 353 P CA -0.769 62.322 63.100 -0.015 0.000 0.763 353 P CB -0.062 31.636 31.700 -0.005 0.000 0.810 354 P HA 0.090 nan 4.420 nan 0.000 0.271 354 P C -0.903 176.416 177.300 0.032 0.000 1.216 354 P CA 0.073 63.231 63.100 0.095 0.000 0.776 354 P CB 0.780 32.622 31.700 0.236 0.000 0.881 355 Q N 2.747 122.573 119.800 0.043 0.000 2.323 355 Q HA 0.396 4.730 4.340 -0.011 0.000 0.271 355 Q C -2.371 173.632 176.000 0.004 0.000 1.048 355 Q CA -2.054 53.754 55.803 0.007 0.000 0.792 355 Q CB 2.261 31.009 28.738 0.016 0.000 1.280 355 Q HN 0.422 nan 8.270 nan 0.000 0.441 356 P HA 0.158 nan 4.420 nan 0.000 0.271 356 P C -0.515 176.645 177.300 -0.234 0.000 1.216 356 P CA -0.090 62.927 63.100 -0.138 0.000 0.776 356 P CB 1.246 32.838 31.700 -0.181 0.000 0.881 357 E N 2.121 122.147 120.200 -0.291 0.000 2.248 357 E HA 0.218 4.562 4.350 -0.011 0.000 0.267 357 E C -0.563 175.850 176.600 -0.312 0.000 0.877 357 E CA -0.502 55.757 56.400 -0.236 0.000 0.759 357 E CB 1.445 31.111 29.700 -0.056 0.000 1.182 357 E HN 0.432 nan 8.360 nan 0.000 0.418 358 Y N -0.135 120.306 120.300 0.235 0.000 2.531 358 Y HA 0.183 4.727 4.550 -0.011 0.000 0.249 358 Y C 0.291 176.436 175.900 0.409 0.000 1.168 358 Y CA -0.341 57.960 58.100 0.335 0.000 1.226 358 Y CB 0.990 39.552 38.460 0.170 0.000 1.177 358 Y HN 0.232 nan 8.280 nan 0.000 0.527 359 D N 0.609 121.158 120.400 0.249 0.000 2.469 359 D HA 0.099 4.733 4.640 -0.011 0.000 0.251 359 D C 0.819 176.887 176.300 -0.387 0.000 1.173 359 D CA -0.229 53.775 54.000 0.007 0.000 0.882 359 D CB 1.601 42.413 40.800 0.020 0.000 1.129 359 D HN 0.145 nan 8.370 nan 0.000 0.549 360 L N 4.554 125.156 121.223 -1.035 0.000 2.051 360 L HA -0.163 4.170 4.340 -0.011 0.000 0.214 360 L C 1.663 178.181 176.870 -0.587 0.000 1.076 360 L CA 2.061 56.141 54.840 -1.267 0.000 0.758 360 L CB -0.346 40.671 42.059 -1.738 0.000 0.890 360 L HN 0.493 nan 8.230 nan 0.000 0.433 361 E N -0.793 119.164 120.200 -0.405 0.000 2.265 361 E HA -0.170 4.174 4.350 -0.011 0.000 0.196 361 E C 1.908 178.405 176.600 -0.172 0.000 0.996 361 E CA 0.922 57.177 56.400 -0.241 0.000 0.832 361 E CB -0.192 29.413 29.700 -0.158 0.000 0.756 361 E HN 0.551 nan 8.360 nan 0.000 0.491 362 L N 0.885 122.010 121.223 -0.162 0.000 2.612 362 L HA 0.182 4.515 4.340 -0.011 0.000 0.230 362 L C 0.518 177.331 176.870 -0.095 0.000 1.140 362 L CA -0.093 54.688 54.840 -0.098 0.000 0.896 362 L CB 0.147 42.171 42.059 -0.057 0.000 1.065 362 L HN 0.026 nan 8.230 nan 0.000 0.447 363 I N 0.097 120.584 120.570 -0.139 0.000 2.315 363 I HA 0.139 4.303 4.170 -0.011 0.000 0.291 363 I C -0.019 176.044 176.117 -0.089 0.000 1.006 363 I CA 0.016 61.251 61.300 -0.108 0.000 1.265 363 I CB 1.531 39.444 38.000 -0.144 0.000 1.387 363 I HN -0.090 nan 8.210 nan 0.000 0.475 364 T N 4.998 119.522 114.554 -0.050 0.000 2.749 364 T HA 0.418 4.762 4.350 -0.011 0.000 0.287 364 T C -0.123 174.566 174.700 -0.018 0.000 0.970 364 T CA -0.568 61.513 62.100 -0.031 0.000 0.980 364 T CB 0.855 69.713 68.868 -0.017 0.000 0.924 364 T HN 0.719 nan 8.240 nan 0.000 0.456 365 S N 1.140 116.832 115.700 -0.014 0.000 2.541 365 S HA 0.438 4.902 4.470 -0.011 0.000 0.280 365 S C 0.206 174.816 174.600 0.017 0.000 1.112 365 S CA -0.759 57.436 58.200 -0.008 0.000 0.925 365 S CB 0.934 64.113 63.200 -0.036 0.000 1.067 365 S HN 0.879 nan 8.310 nan 0.000 0.479 366 C N 2.389 121.705 119.300 0.026 0.000 4.365 366 C HA -0.181 4.272 4.460 -0.011 0.000 0.299 366 C C 1.229 176.285 174.990 0.111 0.000 1.409 366 C CA 0.919 59.972 59.018 0.059 0.000 2.007 366 C CB -3.103 24.664 27.740 0.044 0.000 1.264 366 C HN 1.848 nan 8.230 nan 0.000 0.777 367 S N -1.067 114.686 115.700 0.088 0.000 3.445 367 S HA -0.191 4.273 4.470 -0.011 0.000 0.319 367 S C 0.178 174.848 174.600 0.115 0.000 1.209 367 S CA 1.214 59.471 58.200 0.096 0.000 0.934 367 S CB -0.987 62.290 63.200 0.128 0.000 0.999 367 S HN 1.073 nan 8.310 nan 0.000 0.582 368 S N 1.435 117.198 115.700 0.106 0.000 2.661 368 S HA 0.783 5.246 4.470 -0.011 0.000 0.285 368 S C -0.587 174.034 174.600 0.035 0.000 1.138 368 S CA -0.947 57.327 58.200 0.124 0.000 0.855 368 S CB 1.880 65.221 63.200 0.235 0.000 1.136 368 S HN 0.588 nan 8.310 nan 0.000 0.484 369 N N -0.672 118.033 118.700 0.007 0.000 2.396 369 N HA 0.436 5.170 4.740 -0.011 0.000 0.275 369 N C -1.547 173.895 175.510 -0.114 0.000 1.218 369 N CA -0.555 52.455 53.050 -0.068 0.000 0.812 369 N CB 1.177 39.616 38.487 -0.080 0.000 1.592 369 N HN 0.342 nan 8.380 nan 0.000 0.480 370 V N 0.552 120.363 119.914 -0.171 0.000 2.686 370 V HA 0.435 4.549 4.120 -0.011 0.000 0.295 370 V C 0.522 176.470 176.094 -0.242 0.000 1.055 370 V CA 0.018 62.189 62.300 -0.216 0.000 1.050 370 V CB 1.008 32.685 31.823 -0.243 0.000 0.984 370 V HN 0.860 nan 8.190 nan 0.000 0.482 371 S N 2.617 118.098 115.700 -0.364 0.000 2.651 371 S HA 0.778 5.242 4.470 -0.011 0.000 0.279 371 S C -1.360 173.094 174.600 -0.242 0.000 1.148 371 S CA -0.454 57.545 58.200 -0.335 0.000 0.837 371 S CB 2.044 64.971 63.200 -0.454 0.000 1.138 371 S HN 0.720 nan 8.310 nan 0.000 0.478 372 V N 1.268 121.153 119.914 -0.049 0.000 2.823 372 V HA 1.007 5.121 4.120 -0.011 0.000 0.312 372 V C -0.304 175.748 176.094 -0.070 0.000 1.072 372 V CA 0.241 62.495 62.300 -0.076 0.000 0.937 372 V CB 1.337 32.993 31.823 -0.277 0.000 1.013 372 V HN 1.364 nan 8.190 nan 0.000 0.430 373 A N 4.362 126.999 122.820 -0.304 0.000 2.524 373 A HA 0.892 5.206 4.320 -0.011 0.000 0.289 373 A C -1.410 175.699 177.584 -0.791 0.000 1.248 373 A CA -0.624 51.057 52.037 -0.593 0.000 0.712 373 A CB 1.783 20.262 19.000 -0.868 0.000 1.312 373 A HN 0.946 nan 8.150 nan 0.000 0.441 374 H N 0.768 119.550 119.070 -0.481 0.000 2.572 374 H HA 0.363 4.913 4.556 -0.011 0.000 0.359 374 H C -0.964 173.970 175.328 -0.656 0.000 1.134 374 H CA -0.338 55.431 56.048 -0.466 0.000 1.187 374 H CB 1.749 31.298 29.762 -0.356 0.000 1.597 374 H HN 0.921 nan 8.280 nan 0.000 0.524 375 D N 0.627 120.852 120.400 -0.291 0.000 2.451 375 D HA 0.159 4.793 4.640 -0.011 0.000 0.259 375 D C 1.111 177.325 176.300 -0.143 0.000 1.201 375 D CA -0.430 53.427 54.000 -0.238 0.000 1.028 375 D CB 0.995 41.727 40.800 -0.114 0.000 1.095 375 D HN 0.455 nan 8.370 nan 0.000 0.539 376 A N 0.509 123.336 122.820 0.012 0.000 1.927 376 A HA -0.196 4.118 4.320 -0.011 0.000 0.220 376 A C 2.172 179.830 177.584 0.124 0.000 1.185 376 A CA 2.096 54.221 52.037 0.147 0.000 0.639 376 A CB -0.957 18.103 19.000 0.100 0.000 0.820 376 A HN 0.547 nan 8.150 nan 0.000 0.451 377 S N -1.659 114.074 115.700 0.055 0.000 2.603 377 S HA 0.291 4.754 4.470 -0.011 0.000 0.229 377 S C 1.557 176.179 174.600 0.036 0.000 0.972 377 S CA 1.101 59.324 58.200 0.039 0.000 0.935 377 S CB -0.233 62.979 63.200 0.021 0.000 0.769 377 S HN 1.687 nan 8.310 nan 0.000 0.536 378 G N 1.456 110.283 108.800 0.046 0.000 2.199 378 G HA2 -0.284 3.670 3.960 -0.011 0.000 0.254 378 G HA3 -0.284 3.670 3.960 -0.011 0.000 0.254 378 G C -0.008 174.914 174.900 0.036 0.000 0.982 378 G CA 0.032 45.144 45.100 0.020 0.000 0.632 378 G HN 0.499 nan 8.290 nan 0.000 0.529 379 K N 0.696 121.115 120.400 0.032 0.000 2.355 379 K HA 0.387 4.700 4.320 -0.011 0.000 0.270 379 K C 0.736 177.361 176.600 0.043 0.000 1.003 379 K CA -0.308 56.000 56.287 0.035 0.000 0.957 379 K CB 0.572 33.069 32.500 -0.005 0.000 0.939 379 K HN 0.273 nan 8.250 nan 0.000 0.482 380 R N 1.373 121.871 120.500 -0.003 0.000 2.401 380 R HA 0.116 4.450 4.340 -0.011 0.000 0.299 380 R C -0.596 175.493 176.300 -0.352 0.000 1.064 380 R CA -0.193 55.759 56.100 -0.247 0.000 1.000 380 R CB 0.453 30.586 30.300 -0.279 0.000 0.973 380 R HN 0.249 nan 8.270 nan 0.000 0.438 381 V N 4.997 124.656 119.914 -0.426 0.000 2.487 381 V HA 0.266 4.379 4.120 -0.011 0.000 0.298 381 V C -0.841 175.091 176.094 -0.271 0.000 1.028 381 V CA -0.871 61.253 62.300 -0.293 0.000 0.860 381 V CB 1.275 32.973 31.823 -0.208 0.000 0.991 381 V HN 0.562 nan 8.190 nan 0.000 0.427 382 Y N 5.292 125.588 120.300 -0.007 0.000 2.310 382 Y HA 0.669 5.212 4.550 -0.012 0.000 0.326 382 Y C 0.011 175.977 175.900 0.109 0.000 1.151 382 Y CA -0.391 57.716 58.100 0.010 0.000 1.195 382 Y CB 1.262 39.689 38.460 -0.054 0.000 1.210 382 Y HN 0.722 nan 8.280 nan 0.000 0.483 383 Y N 0.352 120.709 120.300 0.095 0.000 2.670 383 Y HA 0.722 5.265 4.550 -0.012 0.000 0.334 383 Y C -2.369 173.581 175.900 0.084 0.000 1.185 383 Y CA -2.028 56.106 58.100 0.057 0.000 1.053 383 Y CB 0.729 39.189 38.460 0.000 0.000 1.298 383 Y HN 0.419 nan 8.280 nan 0.000 0.459 384 L N 1.928 123.215 121.223 0.107 0.000 2.295 384 L HA 0.766 5.100 4.340 -0.011 0.000 0.285 384 L C -0.013 177.047 176.870 0.317 0.000 1.035 384 L CA 0.244 55.138 54.840 0.090 0.000 0.806 384 L CB 1.520 43.663 42.059 0.141 0.000 1.214 384 L HN 1.043 nan 8.230 nan 0.000 0.426 385 T N 4.210 118.884 114.554 0.200 0.000 2.716 385 T HA 0.894 5.237 4.350 -0.011 0.000 0.286 385 T C -1.229 173.560 174.700 0.148 0.000 1.052 385 T CA -0.578 61.710 62.100 0.314 0.000 1.024 385 T CB 1.208 70.267 68.868 0.318 0.000 1.349 385 T HN 0.806 nan 8.240 nan 0.000 0.525 386 R N 0.403 120.919 120.500 0.027 0.000 2.741 386 R HA 0.421 4.755 4.340 -0.011 0.000 0.276 386 R C -1.689 174.399 176.300 -0.354 0.000 1.028 386 R CA -0.981 55.026 56.100 -0.156 0.000 0.865 386 R CB 0.298 30.471 30.300 -0.211 0.000 1.268 386 R HN 0.514 nan 8.270 nan 0.000 0.475 387 D N 2.180 122.402 120.400 -0.297 0.000 2.450 387 D HA 0.057 4.690 4.640 -0.011 0.000 0.247 387 D C -1.361 174.593 176.300 -0.576 0.000 1.162 387 D CA -1.341 52.449 54.000 -0.351 0.000 0.879 387 D CB 1.271 41.951 40.800 -0.200 0.000 1.163 387 D HN 0.372 nan 8.370 nan 0.000 0.472 388 P HA -0.003 nan 4.420 nan 0.000 0.253 388 P C 1.076 178.097 177.300 -0.464 0.000 1.260 388 P CA 0.088 62.584 63.100 -1.006 0.000 0.800 388 P CB 0.343 31.247 31.700 -1.327 0.000 1.162 389 T N 0.121 114.502 114.554 -0.288 0.000 2.580 389 T HA -0.145 4.199 4.350 -0.011 0.000 0.265 389 T C 1.810 176.463 174.700 -0.078 0.000 1.063 389 T CA 2.485 64.506 62.100 -0.130 0.000 1.170 389 T CB -1.169 67.658 68.868 -0.069 0.000 0.863 389 T HN 0.198 nan 8.240 nan 0.000 0.418 390 T N 2.316 116.832 114.554 -0.063 0.000 2.708 390 T HA -0.066 4.277 4.350 -0.011 0.000 0.266 390 T C -0.525 174.152 174.700 -0.038 0.000 1.037 390 T CA 1.367 63.458 62.100 -0.014 0.000 1.146 390 T CB -1.242 67.654 68.868 0.047 0.000 0.865 390 T HN 0.336 nan 8.240 nan 0.000 0.435 391 P HA -0.013 nan 4.420 nan 0.000 0.215 391 P C 1.523 178.872 177.300 0.081 0.000 1.153 391 P CA 0.942 64.052 63.100 0.018 0.000 0.853 391 P CB -0.168 31.508 31.700 -0.041 0.000 0.788 392 L N -1.379 119.852 121.223 0.013 0.000 2.072 392 L HA -0.122 4.212 4.340 -0.011 0.000 0.205 392 L C 2.488 179.412 176.870 0.090 0.000 1.079 392 L CA 1.424 56.301 54.840 0.062 0.000 0.752 392 L CB -1.202 40.855 42.059 -0.003 0.000 0.906 392 L HN -0.055 nan 8.230 nan 0.000 0.436 393 A N 0.371 123.227 122.820 0.059 0.000 1.883 393 A HA -0.234 4.080 4.320 -0.011 0.000 0.217 393 A C 2.368 180.026 177.584 0.123 0.000 1.186 393 A CA 1.692 53.779 52.037 0.083 0.000 0.624 393 A CB -0.519 18.504 19.000 0.037 0.000 0.822 393 A HN 0.327 nan 8.150 nan 0.000 0.444 394 R N -0.730 119.817 120.500 0.078 0.000 2.148 394 R HA 0.005 4.339 4.340 -0.011 0.000 0.227 394 R C 2.362 178.830 176.300 0.280 0.000 1.103 394 R CA 0.938 57.105 56.100 0.111 0.000 0.983 394 R CB -0.358 29.949 30.300 0.011 0.000 0.874 394 R HN 0.532 nan 8.270 nan 0.000 0.451 395 A N 1.051 124.058 122.820 0.312 0.000 1.929 395 A HA -0.033 4.280 4.320 -0.011 0.000 0.216 395 A C 2.305 180.145 177.584 0.427 0.000 1.176 395 A CA 1.460 53.798 52.037 0.503 0.000 0.628 395 A CB -0.416 18.907 19.000 0.539 0.000 0.816 395 A HN 0.361 nan 8.150 nan 0.000 0.444 396 A N -1.231 121.747 122.820 0.264 0.000 1.898 396 A HA -0.140 4.173 4.320 -0.011 0.000 0.216 396 A C 2.090 179.823 177.584 0.247 0.000 1.181 396 A CA 1.271 53.422 52.037 0.190 0.000 0.620 396 A CB -0.850 18.238 19.000 0.147 0.000 0.819 396 A HN 0.835 nan 8.150 nan 0.000 0.442 397 W N 1.152 122.518 121.300 0.110 0.000 2.358 397 W HA -0.163 4.491 4.660 -0.011 0.000 0.303 397 W C 1.495 178.089 176.519 0.126 0.000 1.208 397 W CA 1.967 59.367 57.345 0.093 0.000 1.274 397 W CB -0.284 29.203 29.460 0.046 0.000 1.138 397 W HN 0.530 nan 8.180 nan 0.000 0.515 398 E N -0.681 119.783 120.200 0.440 0.000 2.409 398 E HA -0.129 4.215 4.350 -0.011 0.000 0.198 398 E C 1.989 178.769 176.600 0.300 0.000 1.024 398 E CA 1.517 58.147 56.400 0.383 0.000 0.861 398 E CB -0.029 29.973 29.700 0.504 0.000 0.788 398 E HN 0.107 nan 8.360 nan 0.000 0.521 399 T N -0.005 114.699 114.554 0.248 0.000 2.937 399 T HA 0.026 4.370 4.350 -0.011 0.000 0.260 399 T C 1.893 176.630 174.700 0.061 0.000 1.051 399 T CA 0.891 63.086 62.100 0.159 0.000 1.141 399 T CB 0.064 69.017 68.868 0.141 0.000 0.879 399 T HN 0.213 nan 8.240 nan 0.000 0.459 400 A N 1.600 124.416 122.820 -0.006 0.000 1.874 400 A HA 0.182 4.496 4.320 -0.011 0.000 0.214 400 A C 1.359 178.861 177.584 -0.135 0.000 1.189 400 A CA 0.611 52.593 52.037 -0.093 0.000 0.615 400 A CB 0.000 18.901 19.000 -0.165 0.000 0.830 400 A HN 0.336 nan 8.150 nan 0.000 0.443 401 R N -1.110 119.255 120.500 -0.226 0.000 2.787 401 R HA 0.438 4.771 4.340 -0.011 0.000 0.271 401 R C -0.839 175.469 176.300 0.013 0.000 0.993 401 R CA -0.770 55.219 56.100 -0.185 0.000 0.993 401 R CB 0.910 30.940 30.300 -0.450 0.000 1.155 401 R HN 0.506 nan 8.270 nan 0.000 0.486 402 H N 0.899 119.963 119.070 -0.009 0.000 2.722 402 H HA 0.159 4.709 4.556 -0.011 0.000 0.328 402 H C -0.835 174.550 175.328 0.095 0.000 1.067 402 H CA 0.141 56.220 56.048 0.052 0.000 1.447 402 H CB 0.707 30.488 29.762 0.032 0.000 1.469 402 H HN 0.601 nan 8.280 nan 0.000 0.544 403 T N 3.227 117.532 114.554 -0.414 0.000 2.881 403 T HA 0.282 4.625 4.350 -0.011 0.000 0.290 403 T C -2.060 172.423 174.700 -0.362 0.000 1.000 403 T CA -1.848 60.105 62.100 -0.245 0.000 0.978 403 T CB 1.776 70.675 68.868 0.052 0.000 0.997 403 T HN 0.365 nan 8.240 nan 0.000 0.443 404 P HA 0.127 nan 4.420 nan 0.000 0.215 404 P C 0.090 177.356 177.300 -0.056 0.000 1.157 404 P CA 0.763 63.789 63.100 -0.122 0.000 0.868 404 P CB 0.099 31.762 31.700 -0.062 0.000 0.788 405 I N 0.187 120.725 120.570 -0.053 0.000 2.359 405 I HA 0.162 4.326 4.170 -0.011 0.000 0.294 405 I C 0.134 176.208 176.117 -0.072 0.000 0.987 405 I CA -0.527 60.738 61.300 -0.059 0.000 1.225 405 I CB 1.030 38.998 38.000 -0.053 0.000 1.366 405 I HN -0.154 nan 8.210 nan 0.000 0.466 406 N N 4.804 123.409 118.700 -0.158 0.000 2.699 406 N HA 0.076 4.809 4.740 -0.011 0.000 0.232 406 N C 0.942 176.215 175.510 -0.395 0.000 1.027 406 N CA -0.099 52.781 53.050 -0.283 0.000 0.920 406 N CB 1.677 39.842 38.487 -0.537 0.000 1.148 406 N HN 0.682 nan 8.380 nan 0.000 0.509 407 S N 1.698 117.303 115.700 -0.157 0.000 2.399 407 S HA -0.115 4.348 4.470 -0.011 0.000 0.231 407 S C 1.833 176.384 174.600 -0.082 0.000 1.022 407 S CA 0.209 58.354 58.200 -0.092 0.000 0.983 407 S CB -0.422 62.783 63.200 0.009 0.000 0.803 407 S HN 0.779 nan 8.310 nan 0.000 0.480 408 W N 1.298 122.523 121.300 -0.126 0.000 2.342 408 W HA -0.064 4.590 4.660 -0.010 0.000 0.297 408 W C 1.677 178.076 176.519 -0.199 0.000 1.213 408 W CA 0.510 57.715 57.345 -0.234 0.000 1.251 408 W CB -1.063 27.898 29.460 -0.831 0.000 1.136 408 W HN 0.356 nan 8.180 nan 0.000 0.526 409 L N 2.819 123.434 121.223 -1.014 0.000 2.027 409 L HA 0.138 4.471 4.340 -0.011 0.000 0.206 409 L C 2.714 179.398 176.870 -0.311 0.000 1.074 409 L CA 2.823 57.145 54.840 -0.864 0.000 0.745 409 L CB -1.394 39.944 42.059 -1.202 0.000 0.898 409 L HN 0.048 nan 8.230 nan 0.000 0.433 410 G N -0.700 107.938 108.800 -0.270 0.000 2.422 410 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.218 410 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.218 410 G C 1.476 176.376 174.900 0.000 0.000 1.146 410 G CA 0.773 45.797 45.100 -0.127 0.000 0.769 410 G HN 0.445 nan 8.290 nan 0.000 0.547 411 N N 0.501 119.259 118.700 0.097 0.000 2.188 411 N HA -0.007 4.726 4.740 -0.011 0.000 0.184 411 N C 2.248 177.902 175.510 0.239 0.000 1.018 411 N CA 0.600 53.829 53.050 0.299 0.000 0.858 411 N CB -0.101 38.640 38.487 0.422 0.000 0.989 411 N HN 0.334 nan 8.380 nan 0.000 0.426 412 I N 1.110 121.777 120.570 0.162 0.000 2.179 412 I HA -0.232 3.932 4.170 -0.011 0.000 0.242 412 I C 2.088 178.263 176.117 0.096 0.000 1.088 412 I CA 0.916 62.295 61.300 0.132 0.000 1.357 412 I CB -0.160 37.968 38.000 0.213 0.000 1.051 412 I HN 0.038 nan 8.210 nan 0.000 0.409 413 I N 0.024 120.654 120.570 0.101 0.000 2.142 413 I HA -0.312 3.851 4.170 -0.011 0.000 0.240 413 I C 2.502 178.741 176.117 0.203 0.000 1.078 413 I CA 1.333 62.723 61.300 0.150 0.000 1.343 413 I CB -0.273 37.800 38.000 0.122 0.000 1.046 413 I HN 0.232 nan 8.210 nan 0.000 0.405 414 M N -0.783 118.847 119.600 0.050 0.000 2.319 414 M HA -0.114 4.360 4.480 -0.011 0.000 0.265 414 M C 1.136 177.282 176.300 -0.258 0.000 1.068 414 M CA 1.665 56.891 55.300 -0.124 0.000 1.118 414 M CB -0.680 31.696 32.600 -0.373 0.000 1.395 414 M HN 0.217 nan 8.290 nan 0.000 0.435 415 Y N -0.658 119.654 120.300 0.020 0.000 2.696 415 Y HA 0.470 5.015 4.550 -0.009 0.000 0.260 415 Y C 1.888 177.532 175.900 -0.425 0.000 1.165 415 Y CA -0.349 57.648 58.100 -0.172 0.000 1.189 415 Y CB -0.904 37.431 38.460 -0.208 0.000 1.180 415 Y HN 0.156 nan 8.280 nan 0.000 0.538 416 A N 1.044 123.665 122.820 -0.332 0.000 1.940 416 A HA -0.215 4.099 4.320 -0.011 0.000 0.221 416 A C -0.306 176.983 177.584 -0.492 0.000 1.190 416 A CA 2.033 53.832 52.037 -0.397 0.000 0.647 416 A CB -1.478 17.302 19.000 -0.367 0.000 0.821 416 A HN 0.290 nan 8.150 nan 0.000 0.457 417 P HA -0.018 nan 4.420 nan 0.000 0.223 417 P C 0.820 177.838 177.300 -0.470 0.000 1.151 417 P CA 1.370 64.169 63.100 -0.501 0.000 0.787 417 P CB -0.471 30.965 31.700 -0.441 0.000 0.788 418 T N -2.441 111.858 114.554 -0.424 0.000 2.903 418 T HA 0.005 4.349 4.350 -0.011 0.000 0.314 418 T C 1.222 175.529 174.700 -0.655 0.000 1.078 418 T CA -0.434 61.379 62.100 -0.479 0.000 1.114 418 T CB 0.377 68.709 68.868 -0.894 0.000 0.987 418 T HN -0.073 nan 8.240 nan 0.000 0.548 419 L N 2.184 122.974 121.223 -0.721 0.000 2.046 419 L HA 0.009 4.343 4.340 -0.011 0.000 0.208 419 L C 2.475 179.010 176.870 -0.559 0.000 1.077 419 L CA 1.451 55.764 54.840 -0.878 0.000 0.747 419 L CB -0.419 40.966 42.059 -1.124 0.000 0.896 419 L HN 0.948 nan 8.230 nan 0.000 0.432 420 W N -0.501 120.590 121.300 -0.349 0.000 2.467 420 W HA 0.055 4.710 4.660 -0.009 0.000 0.275 420 W C 1.959 178.331 176.519 -0.245 0.000 1.239 420 W CA 0.619 57.790 57.345 -0.290 0.000 1.266 420 W CB -1.109 28.223 29.460 -0.214 0.000 1.112 420 W HN 0.252 nan 8.180 nan 0.000 0.576 421 A N 1.783 124.126 122.820 -0.796 0.000 1.930 421 A HA -0.049 4.264 4.320 -0.011 0.000 0.215 421 A C 2.266 179.667 177.584 -0.306 0.000 1.176 421 A CA 1.185 52.903 52.037 -0.532 0.000 0.632 421 A CB -0.594 17.937 19.000 -0.782 0.000 0.819 421 A HN 0.248 nan 8.150 nan 0.000 0.445 422 R N -0.836 119.393 120.500 -0.451 0.000 2.057 422 R HA 0.057 4.391 4.340 -0.011 0.000 0.229 422 R C 2.238 178.237 176.300 -0.502 0.000 1.136 422 R CA 1.677 57.502 56.100 -0.458 0.000 0.952 422 R CB -0.385 29.493 30.300 -0.704 0.000 0.848 422 R HN 0.481 nan 8.270 nan 0.000 0.430 423 M N -0.072 119.077 119.600 -0.752 0.000 2.200 423 M HA -0.050 4.424 4.480 -0.011 0.000 0.265 423 M C 1.992 178.101 176.300 -0.318 0.000 1.066 423 M CA 1.551 56.465 55.300 -0.643 0.000 1.127 423 M CB 0.021 32.259 32.600 -0.604 0.000 1.379 423 M HN 0.136 nan 8.290 nan 0.000 0.420 424 I N -0.724 119.559 120.570 -0.480 0.000 3.098 424 I HA -0.103 4.060 4.170 -0.011 0.000 0.241 424 I C 2.141 178.092 176.117 -0.275 0.000 1.081 424 I CA 0.355 61.167 61.300 -0.814 0.000 1.487 424 I CB -0.346 37.191 38.000 -0.770 0.000 1.366 424 I HN 0.144 nan 8.210 nan 0.000 0.463 425 L N 0.405 121.640 121.223 0.020 0.000 1.970 425 L HA -0.261 4.072 4.340 -0.011 0.000 0.212 425 L C 2.753 179.921 176.870 0.496 0.000 1.071 425 L CA 1.779 56.833 54.840 0.357 0.000 0.751 425 L CB -0.513 41.783 42.059 0.395 0.000 0.889 425 L HN 0.294 nan 8.230 nan 0.000 0.432 426 M N -0.884 118.955 119.600 0.398 0.000 2.073 426 M HA -0.223 4.250 4.480 -0.011 0.000 0.258 426 M C 2.345 179.126 176.300 0.802 0.000 1.070 426 M CA 2.290 57.924 55.300 0.558 0.000 1.103 426 M CB -0.671 32.075 32.600 0.243 0.000 1.321 426 M HN 0.308 nan 8.290 nan 0.000 0.405 427 T N -1.297 113.714 114.554 0.762 0.000 2.622 427 T HA -0.252 4.092 4.350 -0.011 0.000 0.266 427 T C 1.612 176.609 174.700 0.494 0.000 1.047 427 T CA 2.054 64.582 62.100 0.712 0.000 1.159 427 T CB -0.646 68.653 68.868 0.718 0.000 0.863 427 T HN 0.474 nan 8.240 nan 0.000 0.422 428 H N 0.486 119.731 119.070 0.292 0.000 2.265 428 H HA -0.085 4.464 4.556 -0.011 0.000 0.295 428 H C 1.883 177.123 175.328 -0.146 0.000 1.084 428 H CA 1.847 57.940 56.048 0.074 0.000 1.261 428 H CB -0.630 29.033 29.762 -0.165 0.000 1.360 428 H HN 0.364 nan 8.280 nan 0.000 0.487 429 F N -1.005 118.899 119.950 -0.077 0.000 2.186 429 F HA -0.061 4.460 4.527 -0.010 0.000 0.299 429 F C 2.181 177.845 175.800 -0.227 0.000 1.090 429 F CA 0.783 58.532 58.000 -0.418 0.000 1.307 429 F CB -0.625 37.835 39.000 -0.900 0.000 1.019 429 F HN 0.146 nan 8.300 nan 0.000 0.489 430 F N -0.121 119.931 119.950 0.171 0.000 2.216 430 F HA -0.192 4.328 4.527 -0.012 0.000 0.300 430 F C 2.532 178.365 175.800 0.055 0.000 1.085 430 F CA 1.317 59.431 58.000 0.189 0.000 1.326 430 F CB -0.829 38.389 39.000 0.363 0.000 1.027 430 F HN -0.179 nan 8.300 nan 0.000 0.497 431 S N 0.411 116.191 115.700 0.134 0.000 2.348 431 S HA -0.169 4.295 4.470 -0.011 0.000 0.221 431 S C 2.167 176.732 174.600 -0.059 0.000 1.033 431 S CA 1.330 59.536 58.200 0.011 0.000 1.010 431 S CB -0.442 62.736 63.200 -0.037 0.000 0.891 431 S HN 0.263 nan 8.310 nan 0.000 0.442 432 I N 1.477 121.944 120.570 -0.171 0.000 2.163 432 I HA -0.220 3.943 4.170 -0.011 0.000 0.243 432 I C 2.126 178.202 176.117 -0.068 0.000 1.085 432 I CA 1.221 62.421 61.300 -0.167 0.000 1.347 432 I CB -0.486 37.345 38.000 -0.281 0.000 1.044 432 I HN 0.242 nan 8.210 nan 0.000 0.408 433 L N 0.160 121.351 121.223 -0.052 0.000 2.079 433 L HA -0.243 4.091 4.340 -0.011 0.000 0.210 433 L C 2.578 179.463 176.870 0.025 0.000 1.081 433 L CA 1.339 56.173 54.840 -0.010 0.000 0.752 433 L CB -0.503 41.521 42.059 -0.059 0.000 0.896 433 L HN 0.293 nan 8.230 nan 0.000 0.433 434 L N -0.449 120.803 121.223 0.048 0.000 1.994 434 L HA -0.208 4.126 4.340 -0.011 0.000 0.208 434 L C 2.879 179.764 176.870 0.026 0.000 1.071 434 L CA 1.369 56.245 54.840 0.060 0.000 0.745 434 L CB -0.677 41.425 42.059 0.071 0.000 0.892 434 L HN 0.232 nan 8.230 nan 0.000 0.431 435 A N -1.031 121.791 122.820 0.003 0.000 1.978 435 A HA -0.206 4.108 4.320 -0.011 0.000 0.220 435 A C 2.137 179.720 177.584 -0.002 0.000 1.170 435 A CA 1.371 53.404 52.037 -0.007 0.000 0.636 435 A CB -0.295 18.689 19.000 -0.026 0.000 0.810 435 A HN 0.442 nan 8.150 nan 0.000 0.448 436 Q N -1.832 117.969 119.800 0.002 0.000 2.424 436 Q HA 0.075 4.409 4.340 -0.011 0.000 0.204 436 Q C 0.379 176.393 176.000 0.022 0.000 0.933 436 Q CA 0.857 56.667 55.803 0.011 0.000 0.929 436 Q CB 0.255 29.003 28.738 0.016 0.000 1.037 436 Q HN 0.784 nan 8.270 nan 0.000 0.511 437 E N -0.458 119.759 120.200 0.028 0.000 3.975 437 E HA -0.239 4.105 4.350 -0.011 0.000 0.342 437 E C -0.106 176.521 176.600 0.045 0.000 0.677 437 E CA 0.890 57.312 56.400 0.036 0.000 1.238 437 E CB -0.864 28.854 29.700 0.029 0.000 1.665 437 E HN 0.411 nan 8.360 nan 0.000 0.429 438 Q N 0.374 120.202 119.800 0.046 0.000 2.294 438 Q HA 0.070 4.403 4.340 -0.011 0.000 0.222 438 Q C 1.374 177.410 176.000 0.060 0.000 0.903 438 Q CA 0.010 55.848 55.803 0.057 0.000 0.966 438 Q CB 0.033 28.812 28.738 0.069 0.000 1.091 438 Q HN 0.464 nan 8.270 nan 0.000 0.438 439 L N -0.019 121.241 121.223 0.061 0.000 2.291 439 L HA -0.141 4.192 4.340 -0.011 0.000 0.214 439 L C 2.026 178.942 176.870 0.077 0.000 1.120 439 L CA 0.735 55.617 54.840 0.070 0.000 0.799 439 L CB -0.025 42.099 42.059 0.109 0.000 0.925 439 L HN 0.308 nan 8.230 nan 0.000 0.446 440 E N 0.208 120.450 120.200 0.071 0.000 2.140 440 E HA -0.067 4.277 4.350 -0.011 0.000 0.191 440 E C 0.887 177.527 176.600 0.066 0.000 0.973 440 E CA 0.132 56.572 56.400 0.067 0.000 0.829 440 E CB 0.073 29.808 29.700 0.058 0.000 0.781 440 E HN 0.290 nan 8.360 nan 0.000 0.466 441 K N 1.721 122.161 120.400 0.067 0.000 2.491 441 K HA 0.101 4.414 4.320 -0.011 0.000 0.279 441 K C -0.432 176.212 176.600 0.073 0.000 1.026 441 K CA -0.068 56.262 56.287 0.071 0.000 1.070 441 K CB 0.463 33.011 32.500 0.080 0.000 0.887 441 K HN -0.099 nan 8.250 nan 0.000 0.481 442 A N 5.264 128.125 122.820 0.068 0.000 2.354 442 A HA 0.464 4.778 4.320 -0.011 0.000 0.269 442 A C -0.547 177.070 177.584 0.055 0.000 1.109 442 A CA -0.619 51.454 52.037 0.059 0.000 0.800 442 A CB 0.327 19.364 19.000 0.062 0.000 1.045 442 A HN 0.738 nan 8.150 nan 0.000 0.489 443 L N 1.412 122.647 121.223 0.020 0.000 2.341 443 L HA 0.414 4.747 4.340 -0.011 0.000 0.267 443 L C -0.877 175.969 176.870 -0.040 0.000 1.009 443 L CA -1.110 53.726 54.840 -0.006 0.000 0.819 443 L CB 1.999 44.021 42.059 -0.061 0.000 1.323 443 L HN 0.562 nan 8.230 nan 0.000 0.425 444 D N 1.211 121.596 120.400 -0.026 0.000 2.256 444 D HA 0.467 5.101 4.640 -0.011 0.000 0.250 444 D C -0.495 175.740 176.300 -0.108 0.000 1.093 444 D CA 0.011 53.995 54.000 -0.027 0.000 0.882 444 D CB 1.649 42.465 40.800 0.027 0.000 1.185 444 D HN 0.627 nan 8.370 nan 0.000 0.437 445 C N 0.503 119.738 119.300 -0.109 0.000 3.173 445 C HA 0.598 5.051 4.460 -0.011 0.000 0.310 445 C C -1.068 173.867 174.990 -0.092 0.000 1.306 445 C CA -0.895 58.031 59.018 -0.153 0.000 1.426 445 C CB 1.566 29.160 27.740 -0.243 0.000 1.800 445 C HN 0.503 nan 8.230 nan 0.000 0.470 446 Q N 1.065 120.812 119.800 -0.088 0.000 2.312 446 Q HA 0.691 5.025 4.340 -0.011 0.000 0.263 446 Q C -1.134 174.832 176.000 -0.058 0.000 0.995 446 Q CA -0.369 55.404 55.803 -0.050 0.000 0.853 446 Q CB 2.344 31.056 28.738 -0.043 0.000 1.300 446 Q HN 0.763 nan 8.270 nan 0.000 0.448 447 I N 3.047 123.607 120.570 -0.016 0.000 2.448 447 I HA 0.167 4.330 4.170 -0.011 0.000 0.281 447 I C -1.135 175.000 176.117 0.030 0.000 1.027 447 I CA -0.789 60.424 61.300 -0.146 0.000 1.111 447 I CB 0.809 38.543 38.000 -0.443 0.000 1.236 447 I HN 0.643 nan 8.210 nan 0.000 0.452 448 Y N 5.086 125.437 120.300 0.085 0.000 3.234 448 Y HA -0.242 4.300 4.550 -0.013 0.000 0.207 448 Y C 1.457 177.330 175.900 -0.044 0.000 1.316 448 Y CA 1.044 59.181 58.100 0.062 0.000 1.309 448 Y CB -1.922 36.583 38.460 0.076 0.000 1.408 448 Y HN 0.965 nan 8.280 nan 0.000 0.544 449 G N -1.896 106.977 108.800 0.121 0.000 2.304 449 G HA2 -0.089 3.865 3.960 -0.011 0.000 0.252 449 G HA3 -0.089 3.865 3.960 -0.011 0.000 0.252 449 G C 0.506 175.398 174.900 -0.013 0.000 1.014 449 G CA 0.214 45.343 45.100 0.047 0.000 0.619 449 G HN 1.670 nan 8.290 nan 0.000 0.525 450 A N -0.188 122.608 122.820 -0.040 0.000 2.331 450 A HA 0.593 4.907 4.320 -0.011 0.000 0.283 450 A C 0.768 178.093 177.584 -0.433 0.000 1.142 450 A CA 0.483 52.319 52.037 -0.335 0.000 0.812 450 A CB 0.694 19.350 19.000 -0.573 0.000 1.074 450 A HN 1.599 nan 8.150 nan 0.000 0.497 451 C N 3.591 122.617 119.300 -0.457 0.000 2.499 451 C HA 0.641 5.094 4.460 -0.011 0.000 0.386 451 C C -0.812 173.826 174.990 -0.587 0.000 1.293 451 C CA -0.250 58.576 59.018 -0.320 0.000 1.884 451 C CB -1.670 26.026 27.740 -0.075 0.000 2.509 451 C HN 0.641 nan 8.230 nan 0.000 0.566 452 Y N 3.299 123.433 120.300 -0.276 0.000 2.409 452 Y HA 0.423 4.967 4.550 -0.010 0.000 0.343 452 Y C 0.445 176.225 175.900 -0.200 0.000 0.973 452 Y CA -0.260 57.639 58.100 -0.335 0.000 1.064 452 Y CB 1.835 40.002 38.460 -0.490 0.000 1.207 452 Y HN 0.630 nan 8.280 nan 0.000 0.452 453 S N 4.505 120.206 115.700 0.001 0.000 2.422 453 S HA 0.708 5.171 4.470 -0.011 0.000 0.298 453 S C -0.843 173.793 174.600 0.060 0.000 1.118 453 S CA -0.284 57.942 58.200 0.044 0.000 1.083 453 S CB -0.447 62.797 63.200 0.073 0.000 0.971 453 S HN 0.538 nan 8.310 nan 0.000 0.478 454 I N 3.640 124.231 120.570 0.034 0.000 2.647 454 I HA 0.398 4.562 4.170 -0.011 0.000 0.295 454 I C -0.339 175.803 176.117 0.041 0.000 1.078 454 I CA -0.769 60.562 61.300 0.052 0.000 1.048 454 I CB 2.390 40.409 38.000 0.031 0.000 1.239 454 I HN 0.534 nan 8.210 nan 0.000 0.421 455 E N 5.876 126.117 120.200 0.068 0.000 2.174 455 E HA 0.220 4.564 4.350 -0.011 0.000 0.282 455 E C -1.879 174.772 176.600 0.085 0.000 0.992 455 E CA -1.585 54.857 56.400 0.070 0.000 0.803 455 E CB 1.522 31.267 29.700 0.075 0.000 1.090 455 E HN 0.305 nan 8.360 nan 0.000 0.396 456 P HA -0.197 nan 4.420 nan 0.000 0.216 456 P C 0.955 178.388 177.300 0.221 0.000 1.150 456 P CA 1.176 64.339 63.100 0.105 0.000 0.843 456 P CB 0.209 31.907 31.700 -0.003 0.000 0.787 457 L N -0.904 120.434 121.223 0.192 0.000 2.450 457 L HA -0.118 4.215 4.340 -0.011 0.000 0.224 457 L C 1.315 178.282 176.870 0.161 0.000 1.149 457 L CA 1.103 56.074 54.840 0.218 0.000 0.816 457 L CB -0.689 41.465 42.059 0.158 0.000 0.932 457 L HN 0.013 nan 8.230 nan 0.000 0.449 458 D N -0.336 120.145 120.400 0.135 0.000 2.339 458 D HA 0.036 4.670 4.640 -0.011 0.000 0.217 458 D C 2.258 178.622 176.300 0.106 0.000 1.050 458 D CA 0.276 54.331 54.000 0.092 0.000 0.856 458 D CB 0.412 41.254 40.800 0.071 0.000 0.922 458 D HN 0.323 nan 8.370 nan 0.000 0.518 459 L N 1.008 122.335 121.223 0.174 0.000 2.079 459 L HA -0.149 4.184 4.340 -0.011 0.000 0.210 459 L C -0.452 176.532 176.870 0.191 0.000 1.081 459 L CA 1.488 56.449 54.840 0.202 0.000 0.752 459 L CB -1.564 40.674 42.059 0.299 0.000 0.896 459 L HN 0.018 nan 8.230 nan 0.000 0.433 460 P HA -0.188 nan 4.420 nan 0.000 0.215 460 P C 1.441 178.802 177.300 0.101 0.000 1.153 460 P CA 1.321 64.481 63.100 0.100 0.000 0.853 460 P CB 0.045 31.657 31.700 -0.147 0.000 0.788 461 Q N -0.789 119.014 119.800 0.006 0.000 2.016 461 Q HA -0.108 4.226 4.340 -0.011 0.000 0.200 461 Q C 2.255 178.246 176.000 -0.015 0.000 0.978 461 Q CA 1.242 57.027 55.803 -0.030 0.000 0.833 461 Q CB -0.782 27.924 28.738 -0.054 0.000 0.895 461 Q HN 0.230 nan 8.270 nan 0.000 0.427 462 I N 0.848 121.412 120.570 -0.011 0.000 2.118 462 I HA -0.332 3.832 4.170 -0.011 0.000 0.241 462 I C 2.314 178.435 176.117 0.006 0.000 1.070 462 I CA 1.392 62.659 61.300 -0.055 0.000 1.327 462 I CB -0.376 37.630 38.000 0.010 0.000 1.034 462 I HN 0.222 nan 8.210 nan 0.000 0.405 463 I N 0.426 121.061 120.570 0.109 0.000 2.194 463 I HA -0.341 3.823 4.170 -0.011 0.000 0.246 463 I C 2.630 178.756 176.117 0.015 0.000 1.093 463 I CA 1.636 63.014 61.300 0.130 0.000 1.355 463 I CB -0.462 37.628 38.000 0.150 0.000 1.046 463 I HN 0.347 nan 8.210 nan 0.000 0.413 464 E N 0.915 121.141 120.200 0.043 0.000 2.077 464 E HA -0.223 4.121 4.350 -0.011 0.000 0.193 464 E C 2.405 178.984 176.600 -0.036 0.000 0.989 464 E CA 0.902 57.309 56.400 0.012 0.000 0.800 464 E CB 0.137 29.899 29.700 0.102 0.000 0.746 464 E HN 0.290 nan 8.360 nan 0.000 0.452 465 R N 0.222 120.686 120.500 -0.059 0.000 2.066 465 R HA -0.080 4.253 4.340 -0.011 0.000 0.232 465 R C 2.493 178.721 176.300 -0.121 0.000 1.131 465 R CA 0.993 57.037 56.100 -0.094 0.000 0.955 465 R CB -0.576 29.639 30.300 -0.141 0.000 0.851 465 R HN 0.341 nan 8.270 nan 0.000 0.432 466 L N -0.838 120.286 121.223 -0.166 0.000 2.270 466 L HA -0.037 4.297 4.340 -0.011 0.000 0.210 466 L C 1.924 178.488 176.870 -0.510 0.000 1.104 466 L CA 0.935 55.582 54.840 -0.321 0.000 0.804 466 L CB -0.300 41.548 42.059 -0.351 0.000 0.937 466 L HN 0.228 nan 8.230 nan 0.000 0.450 467 H N -0.765 118.233 119.070 -0.121 0.000 2.927 467 H HA 0.337 4.888 4.556 -0.009 0.000 0.255 467 H C 0.947 176.186 175.328 -0.148 0.000 0.974 467 H CA 0.812 56.773 56.048 -0.145 0.000 1.199 467 H CB 1.211 30.856 29.762 -0.196 0.000 1.447 467 H HN 0.244 nan 8.280 nan 0.000 0.467 468 G N 0.813 109.584 108.800 -0.047 0.000 2.662 468 G HA2 -0.197 3.757 3.960 -0.011 0.000 0.686 468 G HA3 -0.197 3.757 3.960 -0.011 0.000 0.686 468 G C 0.623 175.456 174.900 -0.112 0.000 1.271 468 G CA -0.163 44.904 45.100 -0.055 0.000 0.816 468 G HN 0.181 nan 8.290 nan 0.000 0.608 469 L N 1.010 122.223 121.223 -0.016 0.000 2.127 469 L HA -0.150 4.184 4.340 -0.011 0.000 0.211 469 L C 3.257 180.115 176.870 -0.019 0.000 1.089 469 L CA 2.398 57.281 54.840 0.071 0.000 0.757 469 L CB -0.538 41.624 42.059 0.172 0.000 0.899 469 L HN 0.993 nan 8.230 nan 0.000 0.434 470 S N 0.060 115.722 115.700 -0.062 0.000 2.440 470 S HA -0.214 4.250 4.470 -0.011 0.000 0.240 470 S C 2.014 176.505 174.600 -0.182 0.000 1.014 470 S CA 0.922 59.065 58.200 -0.094 0.000 0.980 470 S CB -0.449 62.689 63.200 -0.102 0.000 0.775 470 S HN 0.397 nan 8.310 nan 0.000 0.499 471 A N 0.247 122.876 122.820 -0.318 0.000 2.121 471 A HA 0.252 4.566 4.320 -0.011 0.000 0.218 471 A C 1.343 178.696 177.584 -0.386 0.000 1.154 471 A CA 0.732 52.494 52.037 -0.459 0.000 0.679 471 A CB -0.665 17.956 19.000 -0.632 0.000 0.795 471 A HN 0.598 nan 8.150 nan 0.000 0.458 472 F N -0.763 119.191 119.950 0.007 0.000 2.678 472 F HA 0.150 4.668 4.527 -0.014 0.000 0.305 472 F C 1.895 177.734 175.800 0.065 0.000 1.090 472 F CA 0.863 58.898 58.000 0.058 0.000 1.272 472 F CB 0.029 39.094 39.000 0.108 0.000 1.060 472 F HN 0.246 nan 8.300 nan 0.000 0.576 473 T N -3.417 111.225 114.554 0.148 0.000 3.058 473 T HA 0.314 4.658 4.350 -0.011 0.000 0.278 473 T C 0.420 175.128 174.700 0.013 0.000 0.974 473 T CA -0.031 62.141 62.100 0.119 0.000 0.893 473 T CB -0.404 68.517 68.868 0.088 0.000 1.138 473 T HN -0.062 nan 8.240 nan 0.000 0.529 474 L N 3.705 124.860 121.223 -0.114 0.000 2.525 474 L HA 0.392 4.725 4.340 -0.011 0.000 0.278 474 L C 0.575 177.314 176.870 -0.218 0.000 1.218 474 L CA 0.132 54.768 54.840 -0.341 0.000 0.878 474 L CB -0.038 41.715 42.059 -0.509 0.000 1.127 474 L HN 0.634 nan 8.230 nan 0.000 0.492 475 H N -0.318 118.605 119.070 -0.245 0.000 2.960 475 H HA 0.325 4.874 4.556 -0.010 0.000 0.323 475 H C -0.072 175.191 175.328 -0.108 0.000 1.326 475 H CA -0.912 55.093 56.048 -0.071 0.000 1.124 475 H CB 1.077 30.877 29.762 0.063 0.000 1.853 475 H HN 0.381 nan 8.280 nan 0.000 0.536 476 S N -0.207 115.703 115.700 0.350 0.000 3.797 476 S HA -0.214 4.249 4.470 -0.011 0.000 0.374 476 S C -0.764 173.934 174.600 0.164 0.000 0.970 476 S CA 0.203 58.585 58.200 0.303 0.000 1.177 476 S CB -2.176 61.285 63.200 0.436 0.000 0.891 476 S HN 0.595 nan 8.310 nan 0.000 0.491 477 Y N 2.260 122.623 120.300 0.104 0.000 2.459 477 Y HA 0.328 4.872 4.550 -0.011 0.000 0.349 477 Y C 1.414 177.369 175.900 0.091 0.000 1.266 477 Y CA 0.529 58.675 58.100 0.077 0.000 1.483 477 Y CB 0.301 38.803 38.460 0.071 0.000 1.362 477 Y HN 0.588 nan 8.280 nan 0.000 0.628 478 S N 1.291 117.134 115.700 0.239 0.000 2.584 478 S HA 0.117 4.581 4.470 -0.011 0.000 0.270 478 S C -1.983 172.705 174.600 0.146 0.000 1.346 478 S CA -1.018 57.273 58.200 0.152 0.000 1.018 478 S CB 1.128 64.391 63.200 0.105 0.000 0.899 478 S HN 0.446 nan 8.310 nan 0.000 0.542 479 P HA 0.032 nan 4.420 nan 0.000 0.215 479 P C 1.770 179.113 177.300 0.072 0.000 1.153 479 P CA 1.585 64.736 63.100 0.086 0.000 0.853 479 P CB -0.469 31.272 31.700 0.069 0.000 0.788 480 G N -0.027 108.811 108.800 0.062 0.000 2.440 480 G HA2 -0.294 3.660 3.960 -0.011 0.000 0.218 480 G HA3 -0.294 3.660 3.960 -0.011 0.000 0.218 480 G C 1.668 176.598 174.900 0.050 0.000 1.154 480 G CA 0.995 46.122 45.100 0.045 0.000 0.767 480 G HN 0.259 nan 8.290 nan 0.000 0.552 481 E N 0.707 120.956 120.200 0.080 0.000 2.051 481 E HA -0.076 4.268 4.350 -0.011 0.000 0.192 481 E C 2.449 179.095 176.600 0.076 0.000 0.991 481 E CA 0.896 57.356 56.400 0.100 0.000 0.799 481 E CB -0.408 29.409 29.700 0.195 0.000 0.748 481 E HN 0.511 nan 8.360 nan 0.000 0.449 482 I N 0.808 121.427 120.570 0.082 0.000 2.163 482 I HA -0.298 3.865 4.170 -0.011 0.000 0.243 482 I C 1.985 178.125 176.117 0.038 0.000 1.085 482 I CA 1.160 62.492 61.300 0.052 0.000 1.347 482 I CB -0.469 37.575 38.000 0.074 0.000 1.044 482 I HN 0.166 nan 8.210 nan 0.000 0.408 483 N N 0.764 119.488 118.700 0.040 0.000 2.120 483 N HA -0.195 4.539 4.740 -0.011 0.000 0.188 483 N C 1.897 177.414 175.510 0.012 0.000 1.024 483 N CA 1.149 54.215 53.050 0.028 0.000 0.852 483 N CB -0.461 38.043 38.487 0.028 0.000 1.003 483 N HN 0.336 nan 8.380 nan 0.000 0.424 484 R N 1.034 121.536 120.500 0.003 0.000 2.083 484 R HA -0.085 4.249 4.340 -0.011 0.000 0.237 484 R C 1.936 178.209 176.300 -0.045 0.000 1.137 484 R CA 1.274 57.359 56.100 -0.025 0.000 0.951 484 R CB -0.281 29.996 30.300 -0.038 0.000 0.851 484 R HN -0.032 nan 8.270 nan 0.000 0.434 485 V N 1.062 120.953 119.914 -0.038 0.000 2.287 485 V HA -0.256 3.858 4.120 -0.011 0.000 0.248 485 V C 2.522 178.605 176.094 -0.018 0.000 1.053 485 V CA 2.016 64.285 62.300 -0.050 0.000 1.027 485 V CB -0.868 30.953 31.823 -0.003 0.000 0.646 485 V HN 0.599 nan 8.190 nan 0.000 0.447 486 A N -0.360 122.466 122.820 0.009 0.000 1.902 486 A HA -0.219 4.095 4.320 -0.011 0.000 0.217 486 A C 2.481 180.080 177.584 0.026 0.000 1.181 486 A CA 2.315 54.370 52.037 0.030 0.000 0.623 486 A CB -0.760 18.263 19.000 0.038 0.000 0.818 486 A HN 0.519 nan 8.150 nan 0.000 0.443 487 S N -1.141 114.567 115.700 0.013 0.000 2.368 487 S HA -0.225 4.238 4.470 -0.011 0.000 0.225 487 S C 2.051 176.657 174.600 0.010 0.000 1.030 487 S CA 1.302 59.510 58.200 0.013 0.000 0.999 487 S CB -0.947 62.254 63.200 0.003 0.000 0.844 487 S HN 0.806 nan 8.310 nan 0.000 0.459 488 C N 2.074 121.365 119.300 -0.014 0.000 2.429 488 C HA 0.029 4.483 4.460 -0.011 0.000 0.277 488 C C 2.395 177.390 174.990 0.008 0.000 1.262 488 C CA 0.501 59.504 59.018 -0.026 0.000 1.733 488 C CB -1.617 26.069 27.740 -0.091 0.000 2.010 488 C HN 0.576 nan 8.230 nan 0.000 0.483 489 L N 0.268 121.504 121.223 0.021 0.000 2.141 489 L HA -0.073 4.260 4.340 -0.011 0.000 0.209 489 L C 3.016 179.929 176.870 0.071 0.000 1.094 489 L CA 1.417 56.291 54.840 0.055 0.000 0.763 489 L CB -0.822 41.288 42.059 0.084 0.000 0.908 489 L HN 0.369 nan 8.230 nan 0.000 0.437 490 R N 0.446 120.989 120.500 0.071 0.000 2.073 490 R HA -0.156 4.177 4.340 -0.011 0.000 0.229 490 R C 2.317 178.704 176.300 0.146 0.000 1.120 490 R CA 1.125 57.282 56.100 0.094 0.000 0.967 490 R CB -0.219 30.127 30.300 0.076 0.000 0.862 490 R HN 0.293 nan 8.270 nan 0.000 0.436 491 K N 0.814 121.281 120.400 0.112 0.000 2.026 491 K HA -0.150 4.163 4.320 -0.011 0.000 0.208 491 K C 1.586 178.315 176.600 0.215 0.000 1.048 491 K CA 1.302 57.664 56.287 0.125 0.000 0.929 491 K CB 0.072 32.611 32.500 0.065 0.000 0.713 491 K HN -0.005 nan 8.250 nan 0.000 0.439 492 L N -0.143 121.178 121.223 0.163 0.000 2.446 492 L HA 0.197 4.531 4.340 -0.011 0.000 0.219 492 L C 1.165 178.095 176.870 0.100 0.000 1.116 492 L CA 1.345 56.282 54.840 0.162 0.000 0.844 492 L CB 0.051 42.164 42.059 0.091 0.000 0.970 492 L HN 0.542 nan 8.230 nan 0.000 0.457 493 G N -0.281 108.523 108.800 0.006 0.000 2.171 493 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.238 493 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.238 493 G C 0.039 174.871 174.900 -0.114 0.000 1.039 493 G CA 0.101 45.009 45.100 -0.320 0.000 0.759 493 G HN 0.097 nan 8.290 nan 0.000 0.501 494 V N 0.686 120.612 119.914 0.019 0.000 2.567 494 V HA 0.438 4.552 4.120 -0.011 0.000 0.289 494 V C -1.404 174.785 176.094 0.159 0.000 1.049 494 V CA -1.679 60.695 62.300 0.123 0.000 0.969 494 V CB 1.583 33.511 31.823 0.174 0.000 0.995 494 V HN 0.151 nan 8.190 nan 0.000 0.471 495 P HA 0.062 nan 4.420 nan 0.000 0.261 495 P C -2.363 175.071 177.300 0.224 0.000 1.183 495 P CA -0.551 62.580 63.100 0.051 0.000 0.761 495 P CB -0.235 31.308 31.700 -0.261 0.000 0.785 496 P HA -0.082 nan 4.420 nan 0.000 0.267 496 P C 1.105 178.576 177.300 0.285 0.000 1.195 496 P CA 0.280 63.483 63.100 0.171 0.000 0.773 496 P CB 0.729 32.485 31.700 0.092 0.000 0.837 497 L N 1.732 123.123 121.223 0.280 0.000 2.010 497 L HA -0.265 4.069 4.340 -0.011 0.000 0.219 497 L C 2.815 179.888 176.870 0.339 0.000 1.077 497 L CA 2.324 57.362 54.840 0.330 0.000 0.773 497 L CB -0.839 41.311 42.059 0.152 0.000 0.892 497 L HN 0.511 nan 8.230 nan 0.000 0.436 498 R N 0.019 120.644 120.500 0.208 0.000 2.303 498 R HA -0.159 4.175 4.340 -0.011 0.000 0.225 498 R C 1.786 178.178 176.300 0.154 0.000 1.114 498 R CA 1.719 57.923 56.100 0.173 0.000 1.007 498 R CB -1.103 29.262 30.300 0.109 0.000 0.861 498 R HN 0.534 nan 8.270 nan 0.000 0.471 499 T N -3.821 110.800 114.554 0.112 0.000 3.067 499 T HA 0.014 4.357 4.350 -0.011 0.000 0.257 499 T C 1.188 175.858 174.700 -0.051 0.000 1.105 499 T CA -0.099 61.977 62.100 -0.040 0.000 1.104 499 T CB -0.243 68.502 68.868 -0.205 0.000 0.925 499 T HN 0.463 nan 8.240 nan 0.000 0.498 500 W N 1.655 123.059 121.300 0.172 0.000 2.584 500 W HA 0.368 5.022 4.660 -0.010 0.000 0.264 500 W C 2.732 179.442 176.519 0.319 0.000 1.264 500 W CA -0.297 57.192 57.345 0.240 0.000 1.306 500 W CB -0.140 29.474 29.460 0.256 0.000 1.110 500 W HN 0.150 nan 8.180 nan 0.000 0.606 501 R N -0.345 120.456 120.500 0.501 0.000 2.105 501 R HA -0.231 4.103 4.340 -0.011 0.000 0.239 501 R C 1.951 178.350 176.300 0.166 0.000 1.135 501 R CA 2.003 58.318 56.100 0.359 0.000 0.967 501 R CB -0.495 29.986 30.300 0.302 0.000 0.861 501 R HN 0.207 nan 8.270 nan 0.000 0.442 502 H N 0.099 119.208 119.070 0.065 0.000 2.276 502 H HA 0.011 4.560 4.556 -0.010 0.000 0.301 502 H C 1.995 177.304 175.328 -0.033 0.000 1.073 502 H CA 2.201 58.242 56.048 -0.012 0.000 1.311 502 H CB 0.104 29.844 29.762 -0.038 0.000 1.379 502 H HN 0.108 nan 8.280 nan 0.000 0.494 503 R N -0.126 120.424 120.500 0.083 0.000 2.117 503 R HA -0.158 4.176 4.340 -0.011 0.000 0.243 503 R C 2.462 178.735 176.300 -0.045 0.000 1.143 503 R CA 1.023 57.132 56.100 0.015 0.000 0.968 503 R CB -0.371 29.969 30.300 0.066 0.000 0.863 503 R HN 0.370 nan 8.270 nan 0.000 0.444 504 A N 1.406 124.227 122.820 0.003 0.000 1.877 504 A HA -0.185 4.129 4.320 -0.011 0.000 0.216 504 A C 2.108 179.445 177.584 -0.413 0.000 1.186 504 A CA 1.265 53.172 52.037 -0.217 0.000 0.620 504 A CB -0.375 18.540 19.000 -0.142 0.000 0.822 504 A HN 0.238 nan 8.150 nan 0.000 0.443 505 R N -0.634 119.679 120.500 -0.311 0.000 2.080 505 R HA -0.132 4.202 4.340 -0.011 0.000 0.236 505 R C 2.673 178.804 176.300 -0.282 0.000 1.137 505 R CA 1.586 57.506 56.100 -0.300 0.000 0.943 505 R CB -0.653 29.487 30.300 -0.267 0.000 0.846 505 R HN 0.557 nan 8.270 nan 0.000 0.431 506 S N 0.455 115.994 115.700 -0.268 0.000 2.359 506 S HA -0.144 4.319 4.470 -0.011 0.000 0.223 506 S C 2.104 176.578 174.600 -0.210 0.000 1.039 506 S CA 1.659 59.732 58.200 -0.212 0.000 1.042 506 S CB -0.244 62.848 63.200 -0.181 0.000 0.915 506 S HN 0.149 nan 8.310 nan 0.000 0.439 507 V N 2.418 122.170 119.914 -0.269 0.000 2.332 507 V HA -0.189 3.924 4.120 -0.011 0.000 0.248 507 V C 2.683 178.560 176.094 -0.362 0.000 1.055 507 V CA 2.369 64.482 62.300 -0.313 0.000 1.038 507 V CB -0.900 30.645 31.823 -0.465 0.000 0.651 507 V HN 0.515 nan 8.190 nan 0.000 0.450 508 R N 0.373 120.588 120.500 -0.475 0.000 2.080 508 R HA -0.193 4.141 4.340 -0.011 0.000 0.236 508 R C 2.336 178.543 176.300 -0.155 0.000 1.137 508 R CA 1.901 57.819 56.100 -0.304 0.000 0.943 508 R CB -0.576 29.561 30.300 -0.272 0.000 0.846 508 R HN 0.460 nan 8.270 nan 0.000 0.431 509 A N 1.258 123.984 122.820 -0.156 0.000 1.908 509 A HA -0.190 4.123 4.320 -0.011 0.000 0.218 509 A C 1.992 179.533 177.584 -0.072 0.000 1.181 509 A CA 1.808 53.783 52.037 -0.104 0.000 0.627 509 A CB -0.424 18.511 19.000 -0.109 0.000 0.818 509 A HN 0.407 nan 8.150 nan 0.000 0.445 510 K N -0.538 119.815 120.400 -0.078 0.000 2.209 510 K HA -0.015 4.299 4.320 -0.011 0.000 0.204 510 K C 1.717 178.314 176.600 -0.006 0.000 1.048 510 K CA 1.088 57.351 56.287 -0.040 0.000 0.940 510 K CB -0.293 32.183 32.500 -0.039 0.000 0.729 510 K HN 0.499 nan 8.250 nan 0.000 0.451 511 L N 0.406 121.625 121.223 -0.007 0.000 2.102 511 L HA -0.084 4.250 4.340 -0.011 0.000 0.202 511 L C 2.200 179.088 176.870 0.031 0.000 1.076 511 L CA 0.688 55.553 54.840 0.042 0.000 0.761 511 L CB -0.325 41.772 42.059 0.063 0.000 0.921 511 L HN 0.119 nan 8.230 nan 0.000 0.444 512 L N -0.690 120.535 121.223 0.003 0.000 2.127 512 L HA -0.220 4.114 4.340 -0.011 0.000 0.211 512 L C 2.826 179.698 176.870 0.003 0.000 1.089 512 L CA 1.248 56.088 54.840 0.001 0.000 0.757 512 L CB -0.602 41.444 42.059 -0.021 0.000 0.899 512 L HN 0.285 nan 8.230 nan 0.000 0.434 513 S N -0.568 115.131 115.700 -0.002 0.000 2.400 513 S HA -0.212 4.252 4.470 -0.011 0.000 0.232 513 S C 1.981 176.589 174.600 0.012 0.000 1.025 513 S CA 1.266 59.466 58.200 -0.000 0.000 0.993 513 S CB -0.033 63.163 63.200 -0.006 0.000 0.808 513 S HN 0.455 nan 8.310 nan 0.000 0.478 514 Q N 0.270 120.085 119.800 0.025 0.000 2.137 514 Q HA 0.197 4.530 4.340 -0.011 0.000 0.198 514 Q C 1.552 177.572 176.000 0.034 0.000 0.960 514 Q CA 0.696 56.520 55.803 0.035 0.000 0.847 514 Q CB -0.764 28.008 28.738 0.056 0.000 0.915 514 Q HN 0.680 nan 8.270 nan 0.000 0.448 515 G N -0.140 108.681 108.800 0.034 0.000 2.796 515 G HA2 -0.086 3.867 3.960 -0.011 0.000 0.226 515 G HA3 -0.086 3.867 3.960 -0.011 0.000 0.226 515 G C 0.454 175.378 174.900 0.040 0.000 1.381 515 G CA 0.027 45.146 45.100 0.031 0.000 0.867 515 G HN 0.743 nan 8.290 nan 0.000 0.552 516 G N -0.693 108.129 108.800 0.036 0.000 2.556 516 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.283 516 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.283 516 G C 1.179 176.106 174.900 0.045 0.000 1.177 516 G CA 1.427 46.549 45.100 0.038 0.000 0.978 516 G HN 1.513 nan 8.290 nan 0.000 0.554 517 R N 0.518 121.049 120.500 0.053 0.000 2.073 517 R HA 0.252 4.586 4.340 -0.011 0.000 0.229 517 R C 3.260 179.615 176.300 0.091 0.000 1.120 517 R CA 1.867 58.004 56.100 0.063 0.000 0.967 517 R CB -0.589 29.753 30.300 0.070 0.000 0.862 517 R HN 0.703 nan 8.270 nan 0.000 0.436 518 A N 1.611 124.495 122.820 0.107 0.000 1.908 518 A HA -0.189 4.125 4.320 -0.011 0.000 0.218 518 A C 2.416 180.064 177.584 0.107 0.000 1.181 518 A CA 1.883 54.004 52.037 0.140 0.000 0.627 518 A CB -0.811 18.266 19.000 0.129 0.000 0.818 518 A HN 0.406 nan 8.150 nan 0.000 0.445 519 A N -1.026 121.839 122.820 0.075 0.000 1.883 519 A HA -0.135 4.178 4.320 -0.011 0.000 0.217 519 A C 2.309 179.934 177.584 0.068 0.000 1.186 519 A CA 2.442 54.513 52.037 0.057 0.000 0.624 519 A CB -1.431 17.595 19.000 0.043 0.000 0.822 519 A HN 0.455 nan 8.150 nan 0.000 0.444 520 T N -0.694 113.907 114.554 0.078 0.000 2.720 520 T HA -0.213 4.130 4.350 -0.011 0.000 0.268 520 T C 1.890 176.642 174.700 0.088 0.000 1.037 520 T CA 1.592 63.756 62.100 0.108 0.000 1.144 520 T CB -0.750 68.129 68.868 0.017 0.000 0.864 520 T HN 0.593 nan 8.240 nan 0.000 0.444 521 C N 1.273 120.600 119.300 0.045 0.000 2.429 521 C HA 0.037 4.491 4.460 -0.011 0.000 0.277 521 C C 3.124 178.086 174.990 -0.047 0.000 1.262 521 C CA 0.527 59.525 59.018 -0.033 0.000 1.733 521 C CB -1.518 26.234 27.740 0.021 0.000 2.010 521 C HN 0.729 nan 8.230 nan 0.000 0.483 522 G N -0.347 108.487 108.800 0.056 0.000 2.408 522 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.217 522 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.217 522 G C 1.745 176.671 174.900 0.043 0.000 1.150 522 G CA 0.679 45.854 45.100 0.125 0.000 0.776 522 G HN 0.608 nan 8.290 nan 0.000 0.542 523 R N -1.286 119.211 120.500 -0.005 0.000 2.073 523 R HA 0.028 4.362 4.340 -0.011 0.000 0.229 523 R C 2.084 178.210 176.300 -0.289 0.000 1.120 523 R CA 1.017 57.046 56.100 -0.117 0.000 0.967 523 R CB -0.200 30.043 30.300 -0.094 0.000 0.862 523 R HN 0.436 nan 8.270 nan 0.000 0.436 524 Y N 0.034 120.129 120.300 -0.341 0.000 2.343 524 Y HA 0.076 4.622 4.550 -0.008 0.000 0.294 524 Y C 2.006 177.503 175.900 -0.672 0.000 1.122 524 Y CA 0.617 58.312 58.100 -0.675 0.000 1.173 524 Y CB -0.085 37.720 38.460 -1.091 0.000 1.077 524 Y HN -0.064 nan 8.280 nan 0.000 0.542 525 L N -1.518 119.483 121.223 -0.370 0.000 2.056 525 L HA -0.165 4.169 4.340 -0.011 0.000 0.207 525 L C 0.822 177.466 176.870 -0.376 0.000 1.078 525 L CA 1.460 56.060 54.840 -0.401 0.000 0.749 525 L CB -0.473 41.107 42.059 -0.798 0.000 0.901 525 L HN 0.147 nan 8.230 nan 0.000 0.433 526 F N -0.908 118.996 119.950 -0.076 0.000 2.750 526 F HA 0.157 4.678 4.527 -0.009 0.000 0.297 526 F C 1.541 176.988 175.800 -0.588 0.000 1.138 526 F CA -0.353 57.401 58.000 -0.410 0.000 1.346 526 F CB -0.742 38.021 39.000 -0.394 0.000 0.965 526 F HN -0.025 nan 8.300 nan 0.000 0.514 527 N N 0.868 119.463 118.700 -0.174 0.000 2.381 527 N HA -0.169 4.565 4.740 -0.011 0.000 0.182 527 N C 1.971 177.430 175.510 -0.085 0.000 1.025 527 N CA 1.335 54.307 53.050 -0.130 0.000 0.888 527 N CB -0.134 38.309 38.487 -0.074 0.000 0.965 527 N HN 0.499 nan 8.380 nan 0.000 0.438 528 W N -0.687 120.666 121.300 0.089 0.000 2.425 528 W HA 0.189 4.842 4.660 -0.012 0.000 0.277 528 W C 1.098 177.684 176.519 0.112 0.000 1.231 528 W CA 0.643 58.053 57.345 0.108 0.000 1.248 528 W CB -0.837 28.697 29.460 0.123 0.000 1.117 528 W HN 0.057 nan 8.180 nan 0.000 0.568 529 A N 1.472 123.817 122.820 -0.791 0.000 2.278 529 A HA 0.312 4.625 4.320 -0.011 0.000 0.212 529 A C 0.645 178.057 177.584 -0.286 0.000 1.213 529 A CA 0.712 52.357 52.037 -0.653 0.000 0.840 529 A CB -0.859 17.374 19.000 -1.278 0.000 0.866 529 A HN 0.144 nan 8.150 nan 0.000 0.489 530 V N -3.549 116.247 119.914 -0.197 0.000 2.555 530 V HA 0.575 4.689 4.120 -0.011 0.000 0.302 530 V C -0.205 175.855 176.094 -0.056 0.000 1.038 530 V CA -1.161 61.065 62.300 -0.123 0.000 0.887 530 V CB 1.410 33.153 31.823 -0.135 0.000 0.991 530 V HN 0.239 nan 8.190 nan 0.000 0.434 531 R N 3.092 123.567 120.500 -0.041 0.000 4.390 531 R HA 0.513 4.846 4.340 -0.011 0.000 0.229 531 R C -0.001 176.280 176.300 -0.031 0.000 1.674 531 R CA 0.145 56.233 56.100 -0.021 0.000 1.526 531 R CB 0.244 30.538 30.300 -0.011 0.000 1.418 531 R HN 1.031 nan 8.270 nan 0.000 0.790 532 T N -1.098 113.433 114.554 -0.038 0.000 3.414 532 T HA 0.252 4.596 4.350 -0.011 0.000 0.143 532 T C -0.648 174.029 174.700 -0.039 0.000 0.856 532 T CA -0.331 61.744 62.100 -0.042 0.000 0.849 532 T CB 0.348 69.182 68.868 -0.056 0.000 1.227 532 T HN 0.195 nan 8.240 nan 0.000 0.278 533 K N -0.887 119.482 120.400 -0.052 0.000 9.391 533 K HA 0.384 4.698 4.320 -0.011 0.000 0.979 533 K C -2.401 174.153 176.600 -0.075 0.000 1.543 533 K CA -0.182 56.073 56.287 -0.052 0.000 0.876 533 K CB -0.890 31.593 32.500 -0.029 0.000 1.409 533 K HN 0.467 nan 8.250 nan 0.000 0.461 534 L N 0.363 121.541 121.223 -0.076 0.000 4.631 534 L HA 0.179 4.512 4.340 -0.011 0.000 0.251 534 L C -0.874 175.940 176.870 -0.092 0.000 1.055 534 L CA 0.159 54.941 54.840 -0.096 0.000 1.047 534 L CB 1.145 43.114 42.059 -0.150 0.000 1.795 534 L HN 0.649 nan 8.230 nan 0.000 0.467 535 K N 5.015 125.378 120.400 -0.061 0.000 2.942 535 K HA 0.190 4.504 4.320 -0.011 0.000 0.249 535 K C -0.011 176.563 176.600 -0.044 0.000 0.911 535 K CA -0.098 56.168 56.287 -0.035 0.000 1.100 535 K CB -0.544 31.948 32.500 -0.013 0.000 0.952 535 K HN 0.507 nan 8.250 nan 0.000 0.467 536 L N 2.311 123.458 121.223 -0.128 0.000 4.145 536 L HA -0.244 4.090 4.340 -0.011 0.000 0.495 536 L C 0.952 177.846 176.870 0.040 0.000 0.860 536 L CA 0.484 55.204 54.840 -0.200 0.000 0.689 536 L CB -1.517 40.412 42.059 -0.215 0.000 1.054 536 L HN 0.395 nan 8.230 nan 0.000 0.935 537 T N 1.350 115.963 114.554 0.098 0.000 2.902 537 T HA 0.571 4.915 4.350 -0.011 0.000 0.280 537 T C -2.231 172.617 174.700 0.246 0.000 0.992 537 T CA -2.057 60.131 62.100 0.147 0.000 1.015 537 T CB 1.514 70.441 68.868 0.098 0.000 1.044 537 T HN 0.186 nan 8.240 nan 0.000 0.520 538 P HA 0.194 nan 4.420 nan 0.000 0.265 538 P C -0.413 176.936 177.300 0.080 0.000 1.193 538 P CA -0.082 63.093 63.100 0.124 0.000 0.765 538 P CB 0.142 31.886 31.700 0.072 0.000 0.823 539 I N 5.849 126.411 120.570 -0.013 0.000 2.496 539 I HA 0.067 4.230 4.170 -0.011 0.000 0.285 539 I C -1.123 174.963 176.117 -0.052 0.000 1.080 539 I CA -1.687 59.549 61.300 -0.106 0.000 1.404 539 I CB 0.860 38.685 38.000 -0.293 0.000 1.403 539 I HN 0.353 nan 8.210 nan 0.000 0.539 540 P HA -0.194 nan 4.420 nan 0.000 0.213 540 P C 0.465 177.745 177.300 -0.032 0.000 1.170 540 P CA 0.974 64.062 63.100 -0.020 0.000 0.902 540 P CB 0.149 31.843 31.700 -0.010 0.000 0.789 541 A N -1.310 121.484 122.820 -0.043 0.000 3.052 541 A HA 0.407 4.720 4.320 -0.011 0.000 0.266 541 A C 1.159 178.707 177.584 -0.059 0.000 1.855 541 A CA 0.702 52.712 52.037 -0.045 0.000 1.473 541 A CB -1.297 17.678 19.000 -0.041 0.000 1.038 541 A HN 0.219 nan 8.150 nan 0.000 0.619 542 A N 0.619 123.406 122.820 -0.055 0.000 2.068 542 A HA 0.237 4.550 4.320 -0.011 0.000 0.206 542 A C 2.012 179.554 177.584 -0.069 0.000 1.822 542 A CA 0.854 52.853 52.037 -0.063 0.000 0.899 542 A CB -0.706 18.266 19.000 -0.047 0.000 1.251 542 A HN 1.180 nan 8.150 nan 0.000 0.599 543 S N 0.266 115.934 115.700 -0.053 0.000 2.603 543 S HA -0.061 4.403 4.470 -0.011 0.000 0.229 543 S C 1.234 175.801 174.600 -0.055 0.000 0.972 543 S CA 1.030 59.198 58.200 -0.054 0.000 0.935 543 S CB -0.281 62.897 63.200 -0.037 0.000 0.769 543 S HN 0.592 nan 8.310 nan 0.000 0.536 544 Q N 0.298 120.065 119.800 -0.055 0.000 2.424 544 Q HA 0.319 4.653 4.340 -0.011 0.000 0.204 544 Q C -0.088 175.874 176.000 -0.063 0.000 0.933 544 Q CA 0.138 55.912 55.803 -0.048 0.000 0.929 544 Q CB -0.015 28.700 28.738 -0.037 0.000 1.037 544 Q HN 0.573 nan 8.270 nan 0.000 0.511 545 L N 1.337 122.505 121.223 -0.091 0.000 2.349 545 L HA 0.163 4.496 4.340 -0.011 0.000 0.275 545 L C -0.172 176.604 176.870 -0.156 0.000 1.115 545 L CA -0.408 54.354 54.840 -0.130 0.000 0.820 545 L CB 0.594 42.544 42.059 -0.181 0.000 1.135 545 L HN -0.074 nan 8.230 nan 0.000 0.445 546 D N 3.646 123.958 120.400 -0.147 0.000 2.500 546 D HA 0.260 4.893 4.640 -0.011 0.000 0.219 546 D C 0.267 176.422 176.300 -0.241 0.000 1.137 546 D CA -0.134 53.785 54.000 -0.135 0.000 0.946 546 D CB 0.436 41.202 40.800 -0.057 0.000 1.022 546 D HN 0.379 nan 8.370 nan 0.000 0.518 547 L N 2.375 123.364 121.223 -0.391 0.000 2.848 547 L HA 0.187 4.520 4.340 -0.011 0.000 0.240 547 L C 0.567 177.277 176.870 -0.267 0.000 1.232 547 L CA -0.431 53.939 54.840 -0.783 0.000 1.031 547 L CB -0.335 41.168 42.059 -0.925 0.000 1.338 547 L HN 0.301 nan 8.230 nan 0.000 0.509 548 S N -0.242 115.421 115.700 -0.062 0.000 2.510 548 S HA 0.435 4.898 4.470 -0.011 0.000 0.279 548 S C 1.258 175.944 174.600 0.142 0.000 1.284 548 S CA 0.227 58.451 58.200 0.041 0.000 1.059 548 S CB 1.262 64.469 63.200 0.012 0.000 0.901 548 S HN 0.567 nan 8.310 nan 0.000 0.491 549 G N 2.400 111.296 108.800 0.161 0.000 2.143 549 G HA2 -0.240 3.713 3.960 -0.011 0.000 0.249 549 G HA3 -0.240 3.713 3.960 -0.011 0.000 0.249 549 G C 0.346 175.429 174.900 0.305 0.000 0.981 549 G CA 0.240 45.448 45.100 0.179 0.000 0.665 549 G HN 0.708 nan 8.290 nan 0.000 0.528 550 W N -0.194 121.069 121.300 -0.062 0.000 2.441 550 W HA 0.479 5.143 4.660 0.005 0.000 0.302 550 W C 1.203 177.407 176.519 -0.526 0.000 1.191 550 W CA 1.175 58.298 57.345 -0.371 0.000 1.327 550 W CB -0.160 28.916 29.460 -0.639 0.000 1.128 550 W HN 0.195 nan 8.180 nan 0.000 0.522 551 F N -0.363 119.814 119.950 0.377 0.000 2.471 551 F HA 0.292 4.809 4.527 -0.016 0.000 0.318 551 F C 0.542 176.470 175.800 0.212 0.000 1.308 551 F CA -0.435 57.766 58.000 0.335 0.000 1.162 551 F CB -0.070 39.103 39.000 0.289 0.000 1.383 551 F HN -0.385 nan 8.300 nan 0.000 0.552 552 V N -0.093 120.000 119.914 0.298 0.000 3.013 552 V HA 0.587 4.701 4.120 -0.011 0.000 0.238 552 V C 0.906 177.103 176.094 0.173 0.000 1.161 552 V CA 0.658 63.078 62.300 0.200 0.000 1.170 552 V CB 0.413 32.343 31.823 0.179 0.000 0.917 552 V HN 0.405 nan 8.190 nan 0.000 0.478 553 A N -0.674 122.187 122.820 0.069 0.000 2.602 553 A HA 0.794 5.108 4.320 -0.011 0.000 0.290 553 A C -0.319 176.826 177.584 -0.732 0.000 1.114 553 A CA 0.074 51.990 52.037 -0.201 0.000 0.683 553 A CB 1.118 19.891 19.000 -0.377 0.000 1.281 553 A HN 0.377 nan 8.150 nan 0.000 0.416 554 G N -1.313 106.715 108.800 -1.286 0.000 2.371 554 G HA2 0.551 4.505 3.960 -0.011 0.000 0.326 554 G HA3 0.551 4.505 3.960 -0.011 0.000 0.326 554 G C -0.998 173.218 174.900 -1.140 0.000 1.127 554 G CA -0.110 43.965 45.100 -1.707 0.000 0.885 554 G HN 0.578 nan 8.290 nan 0.000 0.477 555 Y N 0.812 120.893 120.300 -0.364 0.000 2.768 555 Y HA 0.299 4.841 4.550 -0.013 0.000 0.249 555 Y C 1.341 177.159 175.900 -0.137 0.000 1.146 555 Y CA -0.959 57.020 58.100 -0.201 0.000 1.171 555 Y CB 0.481 38.841 38.460 -0.166 0.000 1.249 555 Y HN 0.506 nan 8.280 nan 0.000 0.567 556 S N 0.905 116.583 115.700 -0.036 0.000 2.673 556 S HA 0.272 4.736 4.470 -0.011 0.000 0.308 556 S C 1.493 176.116 174.600 0.040 0.000 1.246 556 S CA 1.518 59.728 58.200 0.016 0.000 1.077 556 S CB -0.154 63.064 63.200 0.030 0.000 0.814 556 S HN 1.078 nan 8.310 nan 0.000 0.503 557 G N 3.615 112.439 108.800 0.040 0.000 2.189 557 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.267 557 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.267 557 G C 0.836 175.769 174.900 0.055 0.000 0.975 557 G CA 0.444 45.574 45.100 0.048 0.000 0.644 557 G HN 1.360 nan 8.290 nan 0.000 0.537 558 G N -0.183 108.653 108.800 0.059 0.000 2.920 558 G HA2 0.360 4.314 3.960 -0.011 0.000 0.208 558 G HA3 0.360 4.314 3.960 -0.011 0.000 0.208 558 G C 0.528 175.441 174.900 0.021 0.000 1.159 558 G CA 1.122 46.269 45.100 0.078 0.000 0.784 558 G HN 1.294 nan 8.290 nan 0.000 0.535 559 D N -0.582 119.802 120.400 -0.026 0.000 2.699 559 D HA -0.165 4.469 4.640 -0.011 0.000 0.239 559 D C -0.185 176.049 176.300 -0.111 0.000 1.136 559 D CA 0.292 54.252 54.000 -0.066 0.000 0.668 559 D CB -1.189 39.588 40.800 -0.038 0.000 1.060 559 D HN 0.097 nan 8.370 nan 0.000 0.429 560 I N 1.575 122.037 120.570 -0.179 0.000 2.354 560 I HA 0.334 4.497 4.170 -0.011 0.000 0.292 560 I C 0.008 175.915 176.117 -0.350 0.000 0.989 560 I CA -0.743 60.356 61.300 -0.336 0.000 1.188 560 I CB 1.001 38.618 38.000 -0.638 0.000 1.342 560 I HN 0.106 nan 8.210 nan 0.000 0.457 561 Y N 6.297 126.333 120.300 -0.440 0.000 2.393 561 Y HA 0.474 5.019 4.550 -0.008 0.000 0.341 561 Y C -0.587 175.111 175.900 -0.337 0.000 0.988 561 Y CA -0.464 57.398 58.100 -0.397 0.000 1.078 561 Y CB 1.182 39.486 38.460 -0.260 0.000 1.203 561 Y HN 0.573 nan 8.280 nan 0.000 0.453 562 H N 2.469 120.908 119.070 -1.052 0.000 2.670 562 H HA 0.754 5.305 4.556 -0.008 0.000 0.361 562 H C -0.681 174.197 175.328 -0.750 0.000 1.169 562 H CA -0.660 54.903 56.048 -0.807 0.000 1.198 562 H CB 1.998 31.257 29.762 -0.839 0.000 1.700 562 H HN 0.741 nan 8.280 nan 0.000 0.542 563 S N 0.000 115.557 115.700 -0.238 0.000 2.498 563 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 563 S CA 0.000 58.118 58.200 -0.137 0.000 1.107 563 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517