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 3frz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGQRQK DATA SEQUENCE KVTFDRLQDL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE YGYGAKDVRN LSSRAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AAcRAAKLQD cTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 0.000 174.562 174.600 -0.063 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 M N 3.101 122.656 119.600 -0.074 0.000 2.219 2 M HA 0.265 4.745 4.480 -0.000 0.000 0.353 2 M C 1.907 178.081 176.300 -0.211 0.000 1.304 2 M CA 0.033 55.272 55.300 -0.102 0.000 1.115 2 M CB 0.568 33.127 32.600 -0.069 0.000 1.664 2 M HN 1.052 nan 8.290 nan 0.000 0.459 3 S N 2.817 118.322 115.700 -0.325 0.000 2.383 3 S HA -0.108 4.361 4.470 -0.000 0.000 0.229 3 S C 0.164 174.284 174.600 -0.800 0.000 1.030 3 S CA 1.028 58.903 58.200 -0.541 0.000 1.002 3 S CB -0.241 62.564 63.200 -0.658 0.000 0.829 3 S HN 0.643 nan 8.310 nan 0.000 0.467 4 Y N 0.891 121.003 120.300 -0.314 0.000 2.553 4 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 4 Y C 0.128 175.697 175.900 -0.552 0.000 1.019 4 Y CA -0.874 56.906 58.100 -0.533 0.000 1.032 4 Y CB 2.008 39.943 38.460 -0.876 0.000 1.284 4 Y HN 0.148 nan 8.280 nan 0.000 0.466 5 T N -2.398 111.884 114.554 -0.453 0.000 2.908 5 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 5 T C -1.355 173.037 174.700 -0.514 0.000 1.034 5 T CA -0.845 61.028 62.100 -0.378 0.000 1.010 5 T CB 1.296 70.088 68.868 -0.127 0.000 1.068 5 T HN 0.569 nan 8.240 nan 0.000 0.481 6 W N 0.768 122.124 121.300 0.094 0.000 2.819 6 W HA 0.458 5.118 4.660 -0.000 0.000 0.337 6 W C 1.361 177.909 176.519 0.049 0.000 1.077 6 W CA -0.836 56.548 57.345 0.065 0.000 1.226 6 W CB 2.231 31.715 29.460 0.040 0.000 1.419 6 W HN 0.931 nan 8.180 nan 0.000 0.502 7 T N -2.036 112.697 114.554 0.297 0.000 3.054 7 T HA 0.292 4.642 4.350 -0.000 0.000 0.259 7 T C 1.473 176.258 174.700 0.142 0.000 1.092 7 T CA 0.984 63.188 62.100 0.172 0.000 1.121 7 T CB 0.055 69.003 68.868 0.132 0.000 0.912 7 T HN 1.171 nan 8.240 nan 0.000 0.489 8 G N 1.288 110.180 108.800 0.153 0.000 2.259 8 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 8 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 8 G C 0.377 175.302 174.900 0.042 0.000 1.001 8 G CA -0.156 44.988 45.100 0.074 0.000 0.627 8 G HN 1.118 nan 8.290 nan 0.000 0.501 9 A N 1.123 123.981 122.820 0.064 0.000 2.498 9 A HA 0.630 4.950 4.320 -0.000 0.000 0.239 9 A C 0.805 178.395 177.584 0.010 0.000 1.068 9 A CA 0.195 52.255 52.037 0.039 0.000 0.766 9 A CB 0.152 19.184 19.000 0.053 0.000 1.003 9 A HN 0.888 nan 8.150 nan 0.000 0.497 10 L N 2.051 123.266 121.223 -0.014 0.000 2.436 10 L HA 0.263 4.602 4.340 -0.000 0.000 0.265 10 L C 0.118 176.963 176.870 -0.042 0.000 1.168 10 L CA -0.281 54.530 54.840 -0.048 0.000 0.815 10 L CB 0.613 42.649 42.059 -0.039 0.000 1.109 10 L HN 0.554 nan 8.230 nan 0.000 0.462 11 I N 1.834 122.357 120.570 -0.078 0.000 2.363 11 I HA 0.073 4.243 4.170 -0.000 0.000 0.292 11 I C 0.470 176.569 176.117 -0.029 0.000 1.075 11 I CA 0.008 61.277 61.300 -0.052 0.000 1.333 11 I CB 0.608 38.554 38.000 -0.089 0.000 1.415 11 I HN 0.659 nan 8.210 nan 0.000 0.502 12 T N 4.996 119.545 114.554 -0.008 0.000 2.925 12 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 12 T C -2.420 172.289 174.700 0.016 0.000 1.021 12 T CA -1.963 60.138 62.100 0.002 0.000 1.042 12 T CB 1.865 70.735 68.868 0.004 0.000 1.037 12 T HN 0.263 nan 8.240 nan 0.000 0.481 13 P HA 0.343 nan 4.420 nan 0.000 0.278 13 P C 0.410 177.727 177.300 0.029 0.000 1.266 13 P CA -0.766 62.352 63.100 0.029 0.000 0.807 13 P CB 0.827 32.545 31.700 0.030 0.000 1.094 14 C N -2.253 117.068 119.300 0.035 0.000 3.491 14 C HA 0.841 5.301 4.460 -0.000 0.000 0.298 14 C C 0.549 175.558 174.990 0.031 0.000 1.424 14 C CA -0.107 58.930 59.018 0.031 0.000 1.772 14 C CB -0.658 27.103 27.740 0.035 0.000 2.447 14 C HN 0.693 nan 8.230 nan 0.000 0.670 15 A N 0.582 123.423 122.820 0.035 0.000 2.588 15 A HA 0.860 5.180 4.320 -0.000 0.000 0.290 15 A C -0.295 177.315 177.584 0.044 0.000 1.136 15 A CA 0.126 52.186 52.037 0.038 0.000 0.681 15 A CB -0.015 19.010 19.000 0.041 0.000 1.282 15 A HN 1.411 nan 8.150 nan 0.000 0.421 16 A N 0.011 122.860 122.820 0.048 0.000 2.483 16 A HA 0.516 4.836 4.320 -0.000 0.000 0.238 16 A C -0.017 177.609 177.584 0.071 0.000 1.070 16 A CA 0.417 52.488 52.037 0.056 0.000 0.770 16 A CB -0.207 18.828 19.000 0.058 0.000 1.008 16 A HN 0.643 nan 8.150 nan 0.000 0.497 17 E N 0.620 120.867 120.200 0.078 0.000 2.199 17 E HA 0.343 4.693 4.350 -0.000 0.000 0.265 17 E C -0.902 175.780 176.600 0.136 0.000 0.882 17 E CA -0.412 56.046 56.400 0.097 0.000 0.759 17 E CB 1.960 31.705 29.700 0.075 0.000 1.148 17 E HN 0.744 nan 8.360 nan 0.000 0.412 18 E N 1.616 121.940 120.200 0.208 0.000 2.175 18 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 18 E C 0.162 176.990 176.600 0.381 0.000 0.969 18 E CA -0.145 56.425 56.400 0.283 0.000 0.796 18 E CB 0.923 30.824 29.700 0.336 0.000 1.104 18 E HN 0.545 nan 8.360 nan 0.000 0.395 19 S N 3.735 119.634 115.700 0.331 0.000 2.506 19 S HA 0.198 4.668 4.470 -0.000 0.000 0.219 19 S C 0.288 175.168 174.600 0.466 0.000 1.031 19 S CA -0.239 58.165 58.200 0.339 0.000 0.911 19 S CB 0.289 63.620 63.200 0.218 0.000 0.812 19 S HN 0.338 nan 8.310 nan 0.000 0.497 20 K N 1.269 121.912 120.400 0.406 0.000 2.221 20 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 20 K C -1.241 175.450 176.600 0.152 0.000 0.944 20 K CA -0.888 55.594 56.287 0.325 0.000 0.823 20 K CB 1.859 34.472 32.500 0.189 0.000 1.113 20 K HN 0.167 nan 8.250 nan 0.000 0.431 21 L N 5.501 126.820 121.223 0.160 0.000 2.584 21 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 21 L C -2.210 174.527 176.870 -0.222 0.000 1.195 21 L CA -0.822 53.872 54.840 -0.244 0.000 0.920 21 L CB -0.143 41.963 42.059 0.077 0.000 1.173 21 L HN 0.452 nan 8.230 nan 0.000 0.489 22 P HA 0.091 nan 4.420 nan 0.000 0.269 22 P C -0.385 176.764 177.300 -0.252 0.000 1.209 22 P CA -0.007 62.935 63.100 -0.263 0.000 0.776 22 P CB 0.416 31.951 31.700 -0.274 0.000 0.876 23 I N 2.956 123.359 120.570 -0.278 0.000 2.436 23 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 23 I C 0.936 176.948 176.117 -0.175 0.000 1.083 23 I CA 0.459 61.578 61.300 -0.302 0.000 1.372 23 I CB -0.202 37.602 38.000 -0.327 0.000 1.408 23 I HN 0.355 nan 8.210 nan 0.000 0.516 24 N N 5.270 123.888 118.700 -0.136 0.000 2.369 24 N HA 0.297 5.036 4.740 -0.000 0.000 0.287 24 N C 0.235 175.710 175.510 -0.059 0.000 1.067 24 N CA -0.315 52.682 53.050 -0.089 0.000 0.888 24 N CB 2.127 40.560 38.487 -0.090 0.000 1.616 24 N HN 0.572 nan 8.380 nan 0.000 0.482 25 A N 3.943 126.735 122.820 -0.046 0.000 1.940 25 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 25 A C 1.992 179.567 177.584 -0.016 0.000 1.176 25 A CA 1.134 53.151 52.037 -0.032 0.000 0.631 25 A CB -0.398 18.583 19.000 -0.032 0.000 0.814 25 A HN 0.706 nan 8.150 nan 0.000 0.446 26 L N 0.159 121.375 121.223 -0.011 0.000 2.027 26 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 26 L C 2.995 179.914 176.870 0.081 0.000 1.074 26 L CA 1.712 56.561 54.840 0.015 0.000 0.745 26 L CB -0.695 41.357 42.059 -0.012 0.000 0.898 26 L HN 0.583 nan 8.230 nan 0.000 0.433 27 S N -0.588 115.137 115.700 0.040 0.000 2.406 27 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 27 S C 1.656 176.268 174.600 0.019 0.000 1.020 27 S CA 1.305 59.524 58.200 0.032 0.000 0.965 27 S CB -0.641 62.562 63.200 0.005 0.000 0.798 27 S HN 0.392 nan 8.310 nan 0.000 0.488 28 N N 2.468 121.174 118.700 0.010 0.000 2.223 28 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 28 N C 1.769 177.283 175.510 0.006 0.000 1.016 28 N CA 1.500 54.557 53.050 0.013 0.000 0.863 28 N CB -0.417 38.070 38.487 -0.001 0.000 0.983 28 N HN 0.598 nan 8.380 nan 0.000 0.429 29 S N -0.771 114.937 115.700 0.013 0.000 2.474 29 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 29 S C 1.728 176.344 174.600 0.027 0.000 0.997 29 S CA 0.650 58.848 58.200 -0.004 0.000 0.949 29 S CB -0.277 62.926 63.200 0.004 0.000 0.766 29 S HN 0.370 nan 8.310 nan 0.000 0.517 30 L N 0.720 121.975 121.223 0.054 0.000 2.200 30 L HA 0.504 4.843 4.340 -0.000 0.000 0.200 30 L C -0.101 176.819 176.870 0.083 0.000 1.072 30 L CA 0.830 55.709 54.840 0.066 0.000 0.787 30 L CB -0.146 41.703 42.059 -0.348 0.000 0.957 30 L HN 0.560 nan 8.230 nan 0.000 0.459 31 L N -2.436 118.800 121.223 0.022 0.000 2.493 31 L HA 0.494 4.834 4.340 -0.000 0.000 0.265 31 L C 0.456 177.324 176.870 -0.002 0.000 0.954 31 L CA -0.500 54.344 54.840 0.006 0.000 0.844 31 L CB 1.533 43.605 42.059 0.022 0.000 1.302 31 L HN 0.242 nan 8.230 nan 0.000 0.405 32 R N 0.785 121.232 120.500 -0.089 0.000 2.246 32 R HA 0.191 4.531 4.340 -0.000 0.000 0.199 32 R C -0.293 176.039 176.300 0.053 0.000 0.984 32 R CA 0.293 56.373 56.100 -0.034 0.000 1.015 32 R CB -0.318 29.935 30.300 -0.077 0.000 0.930 32 R HN 0.835 nan 8.270 nan 0.000 0.475 33 H N 2.607 121.697 119.070 0.034 0.000 2.745 33 H HA 0.092 4.647 4.556 -0.000 0.000 0.235 33 H C 0.806 176.097 175.328 -0.062 0.000 1.815 33 H CA -0.403 55.611 56.048 -0.057 0.000 1.321 33 H CB 0.235 29.981 29.762 -0.028 0.000 1.716 33 H HN 0.394 nan 8.280 nan 0.000 0.546 34 H N 0.342 119.503 119.070 0.151 0.000 2.456 34 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 34 H C 0.849 176.259 175.328 0.136 0.000 1.079 34 H CA 0.656 56.773 56.048 0.114 0.000 1.322 34 H CB 0.188 29.986 29.762 0.060 0.000 1.388 34 H HN 0.426 nan 8.280 nan 0.000 0.538 35 N N 0.569 119.136 118.700 -0.222 0.000 2.520 35 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 35 N C 1.537 177.088 175.510 0.068 0.000 1.068 35 N CA 0.538 53.568 53.050 -0.033 0.000 0.911 35 N CB -0.009 38.404 38.487 -0.123 0.000 0.961 35 N HN 0.398 nan 8.380 nan 0.000 0.446 36 M N 0.130 119.784 119.600 0.090 0.000 2.562 36 M HA 0.083 4.563 4.480 -0.000 0.000 0.257 36 M C 0.208 176.657 176.300 0.249 0.000 1.099 36 M CA 0.337 55.724 55.300 0.145 0.000 1.099 36 M CB -0.100 32.578 32.600 0.130 0.000 1.427 36 M HN -0.265 nan 8.290 nan 0.000 0.489 37 V N 1.358 121.436 119.914 0.273 0.000 2.435 37 V HA 0.356 4.476 4.120 -0.000 0.000 0.290 37 V C -0.683 175.677 176.094 0.443 0.000 1.030 37 V CA -0.812 61.675 62.300 0.313 0.000 0.881 37 V CB 1.046 33.047 31.823 0.297 0.000 0.983 37 V HN 0.395 nan 8.190 nan 0.000 0.445 38 Y N 2.523 122.973 120.300 0.250 0.000 2.588 38 Y HA 0.933 5.483 4.550 -0.000 0.000 0.343 38 Y C -0.397 175.527 175.900 0.041 0.000 1.065 38 Y CA -1.328 56.913 58.100 0.235 0.000 1.038 38 Y CB 1.726 40.287 38.460 0.168 0.000 1.297 38 Y HN 0.683 nan 8.280 nan 0.000 0.467 39 A N 1.412 124.228 122.820 -0.006 0.000 2.350 39 A HA 0.674 4.993 4.320 -0.000 0.000 0.324 39 A C -0.133 177.494 177.584 0.072 0.000 1.118 39 A CA -0.423 51.428 52.037 -0.311 0.000 0.783 39 A CB 0.646 19.212 19.000 -0.724 0.000 1.236 39 A HN 1.039 nan 8.150 nan 0.000 0.457 40 T N -0.008 114.580 114.554 0.058 0.000 2.918 40 T HA 0.549 4.898 4.350 -0.000 0.000 0.302 40 T C 0.375 175.117 174.700 0.070 0.000 1.045 40 T CA 0.435 62.628 62.100 0.155 0.000 1.114 40 T CB 0.663 69.641 68.868 0.184 0.000 0.965 40 T HN 1.510 nan 8.240 nan 0.000 0.540 41 T N -1.907 112.697 114.554 0.083 0.000 2.838 41 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 41 T C 1.389 176.114 174.700 0.042 0.000 1.113 41 T CA -0.236 61.899 62.100 0.057 0.000 1.008 41 T CB 1.224 70.132 68.868 0.068 0.000 1.259 41 T HN 0.788 nan 8.240 nan 0.000 0.520 42 S N 0.196 115.914 115.700 0.030 0.000 2.465 42 S HA -0.154 4.316 4.470 -0.000 0.000 0.241 42 S C 1.728 176.327 174.600 -0.001 0.000 1.000 42 S CA 0.647 58.853 58.200 0.011 0.000 0.964 42 S CB -0.742 62.464 63.200 0.010 0.000 0.763 42 S HN 0.743 nan 8.310 nan 0.000 0.512 43 R N 1.556 122.064 120.500 0.013 0.000 2.193 43 R HA -0.004 4.335 4.340 -0.000 0.000 0.229 43 R C 1.976 178.271 176.300 -0.008 0.000 1.110 43 R CA 1.364 57.466 56.100 0.004 0.000 0.988 43 R CB -0.424 29.886 30.300 0.017 0.000 0.871 43 R HN 0.721 nan 8.270 nan 0.000 0.458 44 S N -0.955 114.745 115.700 -0.001 0.000 2.568 44 S HA 0.298 4.768 4.470 -0.000 0.000 0.232 44 S C 1.623 176.203 174.600 -0.034 0.000 0.975 44 S CA 0.023 58.216 58.200 -0.012 0.000 0.949 44 S CB 1.015 64.223 63.200 0.013 0.000 0.829 44 S HN 0.254 nan 8.310 nan 0.000 0.479 45 A N 2.120 124.909 122.820 -0.052 0.000 1.933 45 A HA 0.185 4.504 4.320 -0.000 0.000 0.218 45 A C 2.244 179.732 177.584 -0.159 0.000 1.175 45 A CA 1.550 53.532 52.037 -0.093 0.000 0.628 45 A CB -1.619 17.320 19.000 -0.103 0.000 0.814 45 A HN 0.659 nan 8.150 nan 0.000 0.444 46 G N -0.906 107.798 108.800 -0.160 0.000 2.442 46 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 46 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 46 G C 1.610 176.423 174.900 -0.144 0.000 1.141 46 G CA 1.120 46.102 45.100 -0.197 0.000 0.763 46 G HN 0.642 nan 8.290 nan 0.000 0.554 47 Q N -0.209 119.540 119.800 -0.085 0.000 2.096 47 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 47 Q C 2.628 178.607 176.000 -0.035 0.000 0.982 47 Q CA 1.652 57.425 55.803 -0.048 0.000 0.850 47 Q CB -0.092 28.628 28.738 -0.030 0.000 0.901 47 Q HN 0.351 nan 8.270 nan 0.000 0.422 48 R N 0.456 120.930 120.500 -0.043 0.000 2.075 48 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 48 R C 2.088 178.369 176.300 -0.031 0.000 1.126 48 R CA 2.087 58.177 56.100 -0.016 0.000 0.963 48 R CB -0.352 29.940 30.300 -0.013 0.000 0.858 48 R HN 0.389 nan 8.270 nan 0.000 0.435 49 Q N 0.145 119.855 119.800 -0.150 0.000 2.096 49 Q HA -0.226 4.114 4.340 -0.000 0.000 0.208 49 Q C 2.100 178.102 176.000 0.004 0.000 0.993 49 Q CA 2.244 57.917 55.803 -0.217 0.000 0.862 49 Q CB -0.201 28.116 28.738 -0.702 0.000 0.915 49 Q HN 0.305 nan 8.270 nan 0.000 0.416 50 K N 0.272 120.662 120.400 -0.016 0.000 2.032 50 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 50 K C 2.352 179.045 176.600 0.155 0.000 1.048 50 K CA 1.552 57.884 56.287 0.076 0.000 0.927 50 K CB -0.131 32.387 32.500 0.031 0.000 0.712 50 K HN -0.070 nan 8.250 nan 0.000 0.441 51 K N 0.810 121.289 120.400 0.133 0.000 2.097 51 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 51 K C 1.833 178.632 176.600 0.332 0.000 1.050 51 K CA 1.383 57.778 56.287 0.180 0.000 0.938 51 K CB -0.402 32.169 32.500 0.119 0.000 0.718 51 K HN 0.301 nan 8.250 nan 0.000 0.442 52 V N -1.960 118.141 119.914 0.312 0.000 3.649 52 V HA 0.339 4.458 4.120 -0.000 0.000 0.275 52 V C 0.552 176.826 176.094 0.301 0.000 1.281 52 V CA 0.460 62.981 62.300 0.369 0.000 1.143 52 V CB -0.134 31.854 31.823 0.275 0.000 0.892 52 V HN 0.292 nan 8.190 nan 0.000 0.441 53 T N 4.402 119.181 114.554 0.376 0.000 2.753 53 T HA 0.725 5.074 4.350 -0.000 0.000 0.297 53 T C -0.776 174.124 174.700 0.334 0.000 0.981 53 T CA -0.025 62.266 62.100 0.319 0.000 0.956 53 T CB 0.189 69.342 68.868 0.475 0.000 0.936 53 T HN 0.624 nan 8.240 nan 0.000 0.463 54 F N -0.113 119.929 119.950 0.155 0.000 2.741 54 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 54 F C -1.156 174.673 175.800 0.049 0.000 1.149 54 F CA -1.596 56.458 58.000 0.091 0.000 0.930 54 F CB 0.778 39.825 39.000 0.078 0.000 1.312 54 F HN 0.166 nan 8.300 nan 0.000 0.450 55 D N 1.053 121.615 120.400 0.270 0.000 2.256 55 D HA 0.423 5.063 4.640 -0.000 0.000 0.250 55 D C -0.790 175.643 176.300 0.222 0.000 1.093 55 D CA -0.100 53.988 54.000 0.147 0.000 0.882 55 D CB 1.006 41.867 40.800 0.103 0.000 1.185 55 D HN 0.544 nan 8.370 nan 0.000 0.437 56 R N 2.238 122.810 120.500 0.118 0.000 2.407 56 R HA 0.596 4.936 4.340 -0.000 0.000 0.303 56 R C -0.697 175.639 176.300 0.059 0.000 0.981 56 R CA -0.494 55.680 56.100 0.123 0.000 0.905 56 R CB 1.108 31.443 30.300 0.058 0.000 1.099 56 R HN 0.378 nan 8.270 nan 0.000 0.459 57 L N 2.100 123.355 121.223 0.053 0.000 2.346 57 L HA 0.551 4.890 4.340 -0.000 0.000 0.276 57 L C -0.522 176.352 176.870 0.006 0.000 1.006 57 L CA -0.690 54.161 54.840 0.018 0.000 0.817 57 L CB 2.046 44.113 42.059 0.013 0.000 1.272 57 L HN 0.506 nan 8.230 nan 0.000 0.421 58 Q N 2.445 122.238 119.800 -0.012 0.000 2.268 58 Q HA 0.362 4.702 4.340 -0.000 0.000 0.266 58 Q C -2.056 173.920 176.000 -0.039 0.000 1.006 58 Q CA -0.638 55.152 55.803 -0.022 0.000 0.824 58 Q CB 2.675 31.390 28.738 -0.039 0.000 1.306 58 Q HN 0.525 nan 8.270 nan 0.000 0.424 59 D N 4.269 124.653 120.400 -0.028 0.000 2.649 59 D HA 0.432 5.071 4.640 -0.000 0.000 0.249 59 D C -0.821 175.472 176.300 -0.013 0.000 1.112 59 D CA -0.311 53.668 54.000 -0.035 0.000 0.850 59 D CB 1.826 42.609 40.800 -0.029 0.000 1.399 59 D HN 0.490 nan 8.370 nan 0.000 0.503 60 L N 2.193 123.360 121.223 -0.093 0.000 2.317 60 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 60 L C 0.139 177.010 176.870 0.002 0.000 1.024 60 L CA -0.872 53.861 54.840 -0.178 0.000 0.810 60 L CB 1.465 43.260 42.059 -0.440 0.000 1.240 60 L HN 0.387 nan 8.230 nan 0.000 0.427 61 D N -0.342 120.136 120.400 0.130 0.000 2.689 61 D HA 0.202 4.842 4.640 -0.000 0.000 0.255 61 D C 0.167 176.531 176.300 0.106 0.000 1.113 61 D CA -0.625 53.443 54.000 0.114 0.000 1.115 61 D CB 0.689 41.568 40.800 0.133 0.000 1.334 61 D HN 0.264 nan 8.370 nan 0.000 0.621 62 D N -1.175 119.227 120.400 0.003 0.000 2.144 62 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 62 D C 1.751 178.050 176.300 -0.001 0.000 0.984 62 D CA 1.230 55.204 54.000 -0.043 0.000 0.834 62 D CB -0.249 40.461 40.800 -0.151 0.000 0.955 62 D HN 0.408 nan 8.370 nan 0.000 0.465 63 H N -0.701 118.433 119.070 0.106 0.000 2.353 63 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 63 H C 2.010 177.366 175.328 0.047 0.000 1.090 63 H CA 1.025 57.124 56.048 0.085 0.000 1.327 63 H CB -0.690 29.145 29.762 0.122 0.000 1.383 63 H HN 0.319 nan 8.280 nan 0.000 0.508 64 Y N 1.925 122.250 120.300 0.042 0.000 2.114 64 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 64 Y C 2.731 178.577 175.900 -0.089 0.000 1.143 64 Y CA 1.612 59.615 58.100 -0.162 0.000 1.135 64 Y CB -0.075 38.177 38.460 -0.346 0.000 0.980 64 Y HN -0.051 nan 8.280 nan 0.000 0.499 65 R N 0.105 120.681 120.500 0.126 0.000 2.091 65 R HA -0.172 4.167 4.340 -0.000 0.000 0.238 65 R C 1.783 178.063 176.300 -0.033 0.000 1.136 65 R CA 1.612 57.737 56.100 0.042 0.000 0.959 65 R CB -0.382 29.966 30.300 0.081 0.000 0.856 65 R HN 0.419 nan 8.270 nan 0.000 0.437 66 D N 0.002 120.399 120.400 -0.004 0.000 2.097 66 D HA -0.116 4.523 4.640 -0.000 0.000 0.195 66 D C 1.977 178.259 176.300 -0.030 0.000 0.989 66 D CA 1.050 55.051 54.000 0.001 0.000 0.827 66 D CB -0.211 40.618 40.800 0.048 0.000 0.966 66 D HN -0.004 nan 8.370 nan 0.000 0.456 67 V N 1.063 120.938 119.914 -0.065 0.000 2.358 67 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 67 V C 2.453 178.474 176.094 -0.121 0.000 1.047 67 V CA 0.989 63.235 62.300 -0.091 0.000 1.035 67 V CB -0.452 31.285 31.823 -0.144 0.000 0.658 67 V HN 0.137 nan 8.190 nan 0.000 0.452 68 L N 0.714 121.799 121.223 -0.230 0.000 2.042 68 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 68 L C 2.442 179.247 176.870 -0.108 0.000 1.076 68 L CA 2.330 57.037 54.840 -0.222 0.000 0.749 68 L CB -0.869 40.995 42.059 -0.324 0.000 0.893 68 L HN 0.317 nan 8.230 nan 0.000 0.432 69 K N -0.419 119.935 120.400 -0.076 0.000 2.063 69 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 69 K C 1.896 178.479 176.600 -0.028 0.000 1.048 69 K CA 2.067 58.330 56.287 -0.041 0.000 0.928 69 K CB -0.175 32.311 32.500 -0.024 0.000 0.713 69 K HN 0.548 nan 8.250 nan 0.000 0.442 70 E N 0.248 120.435 120.200 -0.021 0.000 2.077 70 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 70 E C 2.152 178.750 176.600 -0.004 0.000 0.989 70 E CA 1.665 58.064 56.400 -0.002 0.000 0.800 70 E CB -0.119 29.591 29.700 0.018 0.000 0.746 70 E HN 0.368 nan 8.360 nan 0.000 0.452 71 M N 0.696 120.290 119.600 -0.009 0.000 2.117 71 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 71 M C 2.160 178.435 176.300 -0.043 0.000 1.065 71 M CA 1.519 56.805 55.300 -0.023 0.000 1.114 71 M CB -0.171 32.415 32.600 -0.022 0.000 1.361 71 M HN -0.043 nan 8.290 nan 0.000 0.408 72 K N 0.250 120.623 120.400 -0.044 0.000 2.097 72 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 72 K C 2.110 178.694 176.600 -0.026 0.000 1.049 72 K CA 1.371 57.635 56.287 -0.038 0.000 0.933 72 K CB -0.276 32.201 32.500 -0.038 0.000 0.717 72 K HN 0.300 nan 8.250 nan 0.000 0.442 73 A N 1.592 124.399 122.820 -0.022 0.000 1.902 73 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 73 A C 2.196 179.770 177.584 -0.018 0.000 1.181 73 A CA 1.695 53.723 52.037 -0.015 0.000 0.623 73 A CB -0.337 18.657 19.000 -0.010 0.000 0.818 73 A HN 0.067 nan 8.150 nan 0.000 0.443 74 K N -0.789 119.596 120.400 -0.025 0.000 2.103 74 K HA 0.134 4.454 4.320 -0.000 0.000 0.204 74 K C 2.432 179.008 176.600 -0.039 0.000 1.052 74 K CA 1.036 57.303 56.287 -0.034 0.000 0.945 74 K CB -0.997 31.474 32.500 -0.049 0.000 0.722 74 K HN 0.719 nan 8.250 nan 0.000 0.443 75 A N 1.458 124.255 122.820 -0.039 0.000 2.019 75 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 75 A C 2.224 179.799 177.584 -0.016 0.000 1.164 75 A CA 2.004 54.022 52.037 -0.031 0.000 0.644 75 A CB -0.777 18.208 19.000 -0.026 0.000 0.805 75 A HN 0.552 nan 8.150 nan 0.000 0.449 76 S N -0.234 115.458 115.700 -0.013 0.000 2.547 76 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 76 S C 1.566 176.163 174.600 -0.006 0.000 0.980 76 S CA 1.590 59.787 58.200 -0.006 0.000 0.941 76 S CB -1.046 62.151 63.200 -0.005 0.000 0.763 76 S HN 0.780 nan 8.310 nan 0.000 0.532 77 T N -0.923 113.623 114.554 -0.012 0.000 3.107 77 T HA 0.340 4.690 4.350 -0.000 0.000 0.249 77 T C 0.310 175.002 174.700 -0.014 0.000 1.096 77 T CA -0.284 61.809 62.100 -0.012 0.000 1.012 77 T CB -0.259 68.599 68.868 -0.016 0.000 0.977 77 T HN 0.161 nan 8.240 nan 0.000 0.527 78 V N 1.632 121.537 119.914 -0.014 0.000 2.439 78 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 78 V C -0.014 176.077 176.094 -0.005 0.000 1.039 78 V CA -0.997 61.294 62.300 -0.016 0.000 0.913 78 V CB 1.478 33.286 31.823 -0.024 0.000 0.983 78 V HN 0.326 nan 8.190 nan 0.000 0.460 79 K N 3.320 123.717 120.400 -0.005 0.000 2.235 79 K HA 0.772 5.092 4.320 -0.000 0.000 0.266 79 K C -0.553 176.049 176.600 0.003 0.000 0.980 79 K CA -0.283 56.007 56.287 0.003 0.000 0.849 79 K CB 1.433 33.936 32.500 0.004 0.000 1.098 79 K HN 0.869 nan 8.250 nan 0.000 0.445 80 A N 2.093 124.920 122.820 0.011 0.000 2.413 80 A HA 0.656 4.976 4.320 -0.000 0.000 0.307 80 A C -1.137 176.464 177.584 0.027 0.000 1.087 80 A CA -0.853 51.191 52.037 0.013 0.000 0.750 80 A CB 1.363 20.366 19.000 0.005 0.000 1.296 80 A HN 0.592 nan 8.150 nan 0.000 0.423 81 K N 1.418 121.838 120.400 0.033 0.000 2.281 81 K HA 0.791 5.111 4.320 -0.000 0.000 0.242 81 K C -0.712 175.917 176.600 0.048 0.000 0.971 81 K CA -0.729 55.581 56.287 0.038 0.000 0.834 81 K CB 0.808 33.325 32.500 0.028 0.000 1.181 81 K HN 0.680 nan 8.250 nan 0.000 0.435 82 L N 1.921 123.168 121.223 0.040 0.000 2.456 82 L HA 0.307 4.646 4.340 -0.000 0.000 0.272 82 L C 0.446 177.304 176.870 -0.021 0.000 1.189 82 L CA -0.655 54.195 54.840 0.017 0.000 0.846 82 L CB 0.165 42.219 42.059 -0.009 0.000 1.111 82 L HN 0.482 nan 8.230 nan 0.000 0.475 83 L N 2.058 123.255 121.223 -0.044 0.000 2.395 83 L HA 0.256 4.596 4.340 -0.000 0.000 0.269 83 L C 0.782 177.552 176.870 -0.167 0.000 1.133 83 L CA -0.420 54.370 54.840 -0.083 0.000 0.812 83 L CB 1.329 43.336 42.059 -0.087 0.000 1.125 83 L HN 0.753 nan 8.230 nan 0.000 0.452 84 S N 1.014 116.627 115.700 -0.146 0.000 2.600 84 S HA 0.126 4.596 4.470 -0.000 0.000 0.265 84 S C 1.168 175.638 174.600 -0.216 0.000 1.325 84 S CA -0.912 57.182 58.200 -0.176 0.000 1.002 84 S CB 1.412 64.543 63.200 -0.115 0.000 0.921 84 S HN 0.347 nan 8.310 nan 0.000 0.554 85 V N 2.063 121.822 119.914 -0.258 0.000 2.380 85 V HA -0.167 3.953 4.120 -0.000 0.000 0.251 85 V C 3.259 179.244 176.094 -0.182 0.000 1.063 85 V CA 2.675 64.808 62.300 -0.278 0.000 1.055 85 V CB -2.100 29.499 31.823 -0.374 0.000 0.657 85 V HN 1.028 nan 8.190 nan 0.000 0.455 86 E N -0.177 119.941 120.200 -0.136 0.000 2.047 86 E HA -0.288 4.062 4.350 -0.000 0.000 0.191 86 E C 1.983 178.520 176.600 -0.106 0.000 0.987 86 E CA 1.438 57.777 56.400 -0.102 0.000 0.799 86 E CB -0.626 29.030 29.700 -0.074 0.000 0.752 86 E HN 0.798 nan 8.360 nan 0.000 0.449 87 E N -0.220 119.913 120.200 -0.113 0.000 2.110 87 E HA -0.038 4.311 4.350 -0.000 0.000 0.193 87 E C 2.406 178.910 176.600 -0.160 0.000 0.988 87 E CA 0.863 57.191 56.400 -0.121 0.000 0.804 87 E CB -0.140 29.493 29.700 -0.111 0.000 0.745 87 E HN 0.545 nan 8.360 nan 0.000 0.458 88 A N 0.502 123.223 122.820 -0.164 0.000 1.897 88 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 88 A C 2.376 179.876 177.584 -0.140 0.000 1.181 88 A CA 0.801 52.735 52.037 -0.171 0.000 0.620 88 A CB -0.705 18.204 19.000 -0.152 0.000 0.821 88 A HN 0.344 nan 8.150 nan 0.000 0.443 89 C N -0.134 119.094 119.300 -0.120 0.000 2.413 89 C HA -0.078 4.381 4.460 -0.000 0.000 0.277 89 C C 2.568 177.499 174.990 -0.098 0.000 1.265 89 C CA 1.314 60.275 59.018 -0.094 0.000 1.752 89 C CB -0.725 26.962 27.740 -0.087 0.000 1.998 89 C HN 0.455 nan 8.230 nan 0.000 0.489 90 K N 0.659 120.999 120.400 -0.100 0.000 2.366 90 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 90 K C 1.513 178.073 176.600 -0.067 0.000 1.044 90 K CA 0.764 57.005 56.287 -0.078 0.000 0.973 90 K CB -0.413 32.051 32.500 -0.060 0.000 0.767 90 K HN 0.531 nan 8.250 nan 0.000 0.475 91 L N 0.901 122.047 121.223 -0.127 0.000 2.554 91 L HA 0.003 4.342 4.340 -0.000 0.000 0.226 91 L C 0.379 177.178 176.870 -0.118 0.000 1.137 91 L CA 0.268 55.014 54.840 -0.157 0.000 0.863 91 L CB -0.300 41.557 42.059 -0.336 0.000 0.985 91 L HN -0.116 nan 8.230 nan 0.000 0.451 92 T N 2.194 116.680 114.554 -0.115 0.000 2.779 92 T HA 0.165 4.515 4.350 -0.000 0.000 0.296 92 T C -2.276 172.303 174.700 -0.201 0.000 0.938 92 T CA -1.070 60.957 62.100 -0.121 0.000 1.119 92 T CB 0.670 69.481 68.868 -0.096 0.000 0.891 92 T HN -0.117 nan 8.240 nan 0.000 0.526 93 P HA 0.092 nan 4.420 nan 0.000 0.264 93 P C -1.881 175.217 177.300 -0.336 0.000 1.183 93 P CA -1.300 61.626 63.100 -0.290 0.000 0.763 93 P CB 0.122 31.775 31.700 -0.079 0.000 0.807 94 P HA -0.165 nan 4.420 nan 0.000 0.218 94 P C 0.376 177.435 177.300 -0.402 0.000 1.146 94 P CA 1.706 64.556 63.100 -0.416 0.000 0.813 94 P CB -0.195 31.233 31.700 -0.454 0.000 0.778 95 H N -2.383 116.600 119.070 -0.145 0.000 2.487 95 H HA 0.283 4.839 4.556 -0.000 0.000 0.290 95 H C 0.455 175.716 175.328 -0.110 0.000 1.081 95 H CA -0.254 55.734 56.048 -0.101 0.000 1.116 95 H CB -0.183 29.533 29.762 -0.077 0.000 1.560 95 H HN -0.030 nan 8.280 nan 0.000 0.548 96 S N 1.095 116.757 115.700 -0.064 0.000 2.572 96 S HA 0.388 4.857 4.470 -0.000 0.000 0.279 96 S C 0.669 175.216 174.600 -0.090 0.000 1.341 96 S CA -0.542 57.603 58.200 -0.093 0.000 1.043 96 S CB 0.203 63.343 63.200 -0.100 0.000 0.887 96 S HN 0.540 nan 8.310 nan 0.000 0.516 97 A N 4.597 127.341 122.820 -0.127 0.000 2.546 97 A HA 0.226 4.545 4.320 -0.000 0.000 0.243 97 A C 0.591 178.138 177.584 -0.060 0.000 1.063 97 A CA -0.094 51.892 52.037 -0.085 0.000 0.757 97 A CB -0.183 18.753 19.000 -0.107 0.000 0.991 97 A HN 0.865 nan 8.150 nan 0.000 0.503 98 K N 2.119 122.480 120.400 -0.064 0.000 2.230 98 K HA 0.334 4.654 4.320 -0.000 0.000 0.253 98 K C 0.366 176.857 176.600 -0.181 0.000 1.008 98 K CA -0.013 56.197 56.287 -0.128 0.000 0.910 98 K CB 0.379 32.809 32.500 -0.117 0.000 0.994 98 K HN 0.438 nan 8.250 nan 0.000 0.495 99 S N -0.152 115.311 115.700 -0.395 0.000 2.585 99 S HA 0.019 4.489 4.470 -0.000 0.000 0.273 99 S C 0.851 175.229 174.600 -0.370 0.000 1.339 99 S CA -0.556 57.364 58.200 -0.467 0.000 1.028 99 S CB 0.562 63.103 63.200 -1.097 0.000 0.906 99 S HN 0.761 nan 8.310 nan 0.000 0.528 100 K N 2.262 122.434 120.400 -0.380 0.000 2.504 100 K HA -0.015 4.305 4.320 -0.000 0.000 0.195 100 K C -0.124 176.105 176.600 -0.619 0.000 1.036 100 K CA 1.147 57.140 56.287 -0.489 0.000 0.984 100 K CB -0.222 31.943 32.500 -0.558 0.000 0.788 100 K HN 0.651 nan 8.250 nan 0.000 0.488 101 Y N 1.210 121.357 120.300 -0.255 0.000 2.746 101 Y HA 0.308 4.858 4.550 -0.000 0.000 0.312 101 Y C 0.940 176.810 175.900 -0.052 0.000 1.117 101 Y CA -0.325 57.654 58.100 -0.202 0.000 1.324 101 Y CB 0.548 38.724 38.460 -0.473 0.000 1.173 101 Y HN 0.330 nan 8.280 nan 0.000 0.529 102 G N 0.234 109.027 108.800 -0.012 0.000 2.171 102 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.238 102 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.238 102 G C -0.428 174.583 174.900 0.185 0.000 1.039 102 G CA 0.255 45.397 45.100 0.071 0.000 0.759 102 G HN 0.579 nan 8.290 nan 0.000 0.501 103 Y N -3.044 117.244 120.300 -0.020 0.000 2.689 103 Y HA 0.779 5.329 4.550 -0.000 0.000 0.333 103 Y C 0.354 176.246 175.900 -0.013 0.000 1.208 103 Y CA -0.968 57.125 58.100 -0.012 0.000 1.055 103 Y CB 0.589 39.049 38.460 -0.000 0.000 1.304 103 Y HN 0.748 nan 8.280 nan 0.000 0.455 104 G N -0.377 108.474 108.800 0.086 0.000 3.105 104 G HA2 0.542 4.502 3.960 -0.000 0.000 0.277 104 G HA3 0.542 4.502 3.960 -0.000 0.000 0.277 104 G C 0.069 174.997 174.900 0.047 0.000 1.375 104 G CA -0.746 44.342 45.100 -0.020 0.000 0.962 104 G HN 1.194 nan 8.290 nan 0.000 0.541 105 A N -0.749 122.053 122.820 -0.030 0.000 1.933 105 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 105 A C 2.567 180.111 177.584 -0.066 0.000 1.175 105 A CA 2.852 54.859 52.037 -0.051 0.000 0.628 105 A CB -1.040 17.889 19.000 -0.118 0.000 0.814 105 A HN 1.223 nan 8.150 nan 0.000 0.444 106 K N 0.209 120.560 120.400 -0.081 0.000 2.032 106 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 106 K C 1.622 178.201 176.600 -0.035 0.000 1.048 106 K CA 1.936 58.173 56.287 -0.084 0.000 0.927 106 K CB -1.176 31.274 32.500 -0.085 0.000 0.712 106 K HN 0.625 nan 8.250 nan 0.000 0.441 107 D N 0.392 120.802 120.400 0.017 0.000 2.144 107 D HA -0.106 4.533 4.640 -0.000 0.000 0.199 107 D C 2.006 178.318 176.300 0.021 0.000 0.984 107 D CA 1.522 55.545 54.000 0.039 0.000 0.834 107 D CB -0.260 40.607 40.800 0.112 0.000 0.955 107 D HN 0.236 nan 8.370 nan 0.000 0.465 108 V N 1.348 121.298 119.914 0.060 0.000 2.270 108 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 108 V C 2.507 178.580 176.094 -0.036 0.000 1.043 108 V CA 1.516 63.829 62.300 0.022 0.000 1.014 108 V CB -0.392 31.475 31.823 0.074 0.000 0.645 108 V HN 0.115 nan 8.190 nan 0.000 0.447 109 R N 0.367 120.832 120.500 -0.058 0.000 2.120 109 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 109 R C 1.804 178.065 176.300 -0.065 0.000 1.123 109 R CA 1.303 57.353 56.100 -0.083 0.000 0.975 109 R CB -0.364 29.860 30.300 -0.127 0.000 0.866 109 R HN 0.486 nan 8.270 nan 0.000 0.446 110 N N 0.856 119.524 118.700 -0.053 0.000 2.461 110 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 110 N C 0.193 175.678 175.510 -0.042 0.000 1.134 110 N CA 0.299 53.323 53.050 -0.044 0.000 0.878 110 N CB 0.133 38.598 38.487 -0.036 0.000 0.972 110 N HN 0.145 nan 8.380 nan 0.000 0.456 111 L N 0.669 121.863 121.223 -0.049 0.000 3.678 111 L HA -0.236 4.104 4.340 -0.000 0.000 0.425 111 L C 0.360 177.199 176.870 -0.052 0.000 1.240 111 L CA -0.036 54.772 54.840 -0.054 0.000 0.876 111 L CB -2.696 39.334 42.059 -0.048 0.000 1.766 111 L HN 0.141 nan 8.230 nan 0.000 0.917 112 S N -0.938 114.728 115.700 -0.056 0.000 2.576 112 S HA 0.224 4.694 4.470 -0.000 0.000 0.272 112 S C 1.407 175.963 174.600 -0.073 0.000 1.352 112 S CA 0.168 58.336 58.200 -0.053 0.000 1.021 112 S CB 1.890 65.066 63.200 -0.039 0.000 0.887 112 S HN 0.493 nan 8.310 nan 0.000 0.542 113 S N 2.449 118.117 115.700 -0.053 0.000 2.355 113 S HA -0.155 4.314 4.470 -0.000 0.000 0.222 113 S C 2.030 176.587 174.600 -0.072 0.000 1.031 113 S CA 1.205 59.376 58.200 -0.047 0.000 0.993 113 S CB -0.692 62.492 63.200 -0.027 0.000 0.859 113 S HN 0.833 nan 8.310 nan 0.000 0.453 114 R N 0.737 121.190 120.500 -0.079 0.000 2.094 114 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 114 R C 2.549 178.663 176.300 -0.310 0.000 1.137 114 R CA 1.667 57.703 56.100 -0.106 0.000 0.943 114 R CB -0.934 29.341 30.300 -0.040 0.000 0.850 114 R HN 0.542 nan 8.270 nan 0.000 0.433 115 A N 0.010 122.533 122.820 -0.496 0.000 1.851 115 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 115 A C 2.308 179.605 177.584 -0.479 0.000 1.195 115 A CA 1.902 53.355 52.037 -0.972 0.000 0.622 115 A CB -0.824 17.843 19.000 -0.556 0.000 0.831 115 A HN 0.251 nan 8.150 nan 0.000 0.444 116 V N 0.935 120.710 119.914 -0.231 0.000 2.407 116 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 116 V C 2.302 178.396 176.094 -0.000 0.000 1.055 116 V CA 2.132 64.366 62.300 -0.110 0.000 1.049 116 V CB -1.009 30.787 31.823 -0.044 0.000 0.662 116 V HN 0.544 nan 8.190 nan 0.000 0.455 117 N N -0.737 117.966 118.700 0.004 0.000 2.188 117 N HA -0.167 4.572 4.740 -0.000 0.000 0.184 117 N C 1.865 177.405 175.510 0.050 0.000 1.018 117 N CA 1.403 54.489 53.050 0.060 0.000 0.858 117 N CB -0.499 38.000 38.487 0.020 0.000 0.989 117 N HN 0.636 nan 8.380 nan 0.000 0.426 118 H N 0.865 119.876 119.070 -0.099 0.000 2.326 118 H HA 0.040 4.596 4.556 -0.000 0.000 0.301 118 H C 2.081 177.396 175.328 -0.021 0.000 1.081 118 H CA 1.039 57.048 56.048 -0.066 0.000 1.334 118 H CB -0.023 29.707 29.762 -0.052 0.000 1.385 118 H HN 0.113 nan 8.280 nan 0.000 0.504 119 I N 0.320 120.835 120.570 -0.092 0.000 2.194 119 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 119 I C 2.406 178.450 176.117 -0.121 0.000 1.093 119 I CA 1.594 62.828 61.300 -0.110 0.000 1.355 119 I CB -0.464 37.463 38.000 -0.122 0.000 1.046 119 I HN 0.338 nan 8.210 nan 0.000 0.413 120 H N 0.061 119.090 119.070 -0.068 0.000 2.352 120 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 120 H C 2.547 177.875 175.328 0.001 0.000 1.097 120 H CA 1.998 58.033 56.048 -0.022 0.000 1.311 120 H CB -0.001 29.737 29.762 -0.041 0.000 1.377 120 H HN 0.407 nan 8.280 nan 0.000 0.504 121 S N -0.232 115.478 115.700 0.018 0.000 2.383 121 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 121 S C 2.290 176.825 174.600 -0.107 0.000 1.026 121 S CA 1.172 59.336 58.200 -0.060 0.000 0.981 121 S CB -0.708 62.418 63.200 -0.123 0.000 0.818 121 S HN 0.158 nan 8.310 nan 0.000 0.472 122 V N 0.911 120.702 119.914 -0.206 0.000 2.343 122 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 122 V C 2.247 178.340 176.094 -0.001 0.000 1.051 122 V CA 1.849 64.057 62.300 -0.153 0.000 1.036 122 V CB -1.028 30.691 31.823 -0.173 0.000 0.654 122 V HN 0.720 nan 8.190 nan 0.000 0.451 123 W N 1.365 122.601 121.300 -0.107 0.000 2.358 123 W HA -0.223 4.437 4.660 -0.000 0.000 0.303 123 W C 2.503 178.998 176.519 -0.040 0.000 1.208 123 W CA 2.268 59.576 57.345 -0.062 0.000 1.274 123 W CB -0.097 29.331 29.460 -0.053 0.000 1.138 123 W HN 0.262 nan 8.180 nan 0.000 0.515 124 K N 0.666 121.134 120.400 0.113 0.000 2.026 124 K HA -0.274 4.045 4.320 -0.000 0.000 0.208 124 K C 1.789 178.339 176.600 -0.083 0.000 1.048 124 K CA 2.330 58.631 56.287 0.024 0.000 0.929 124 K CB -0.679 31.858 32.500 0.062 0.000 0.713 124 K HN 0.002 nan 8.250 nan 0.000 0.439 125 D N 0.210 120.563 120.400 -0.079 0.000 2.123 125 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 125 D C 1.983 178.199 176.300 -0.140 0.000 0.992 125 D CA 1.154 55.097 54.000 -0.095 0.000 0.833 125 D CB 0.013 40.764 40.800 -0.082 0.000 0.954 125 D HN 0.237 nan 8.370 nan 0.000 0.455 126 L N -0.040 121.062 121.223 -0.201 0.000 2.043 126 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 126 L C 2.520 179.211 176.870 -0.298 0.000 1.075 126 L CA 0.812 55.488 54.840 -0.273 0.000 0.752 126 L CB -0.435 41.377 42.059 -0.412 0.000 0.891 126 L HN 0.257 nan 8.230 nan 0.000 0.432 127 L N -0.854 120.161 121.223 -0.346 0.000 2.109 127 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 127 L C 2.343 179.122 176.870 -0.152 0.000 1.086 127 L CA 1.205 55.882 54.840 -0.272 0.000 0.760 127 L CB -0.370 41.533 42.059 -0.260 0.000 0.910 127 L HN 0.297 nan 8.230 nan 0.000 0.437 128 E N -1.036 119.090 120.200 -0.122 0.000 2.299 128 E HA -0.077 4.272 4.350 -0.000 0.000 0.193 128 E C 0.130 176.689 176.600 -0.069 0.000 0.998 128 E CA 0.262 56.616 56.400 -0.077 0.000 0.851 128 E CB 0.357 30.023 29.700 -0.058 0.000 0.795 128 E HN 0.176 nan 8.360 nan 0.000 0.492 129 D N 0.062 120.412 120.400 -0.083 0.000 2.542 129 D HA 0.045 4.684 4.640 -0.000 0.000 0.252 129 D C -0.247 176.005 176.300 -0.079 0.000 1.222 129 D CA -0.316 53.644 54.000 -0.067 0.000 0.895 129 D CB 1.409 42.175 40.800 -0.057 0.000 1.207 129 D HN -0.052 nan 8.370 nan 0.000 0.558 130 T N 0.495 115.010 114.554 -0.066 0.000 3.215 130 T HA 0.234 4.583 4.350 -0.000 0.000 0.271 130 T C 0.747 175.418 174.700 -0.048 0.000 1.012 130 T CA -0.158 61.902 62.100 -0.067 0.000 0.899 130 T CB 0.352 69.183 68.868 -0.062 0.000 1.089 130 T HN 0.156 nan 8.240 nan 0.000 0.552 131 V N 0.369 120.259 119.914 -0.040 0.000 3.165 131 V HA 0.268 4.388 4.120 -0.000 0.000 0.231 131 V C 0.486 176.571 176.094 -0.016 0.000 1.365 131 V CA 0.532 62.817 62.300 -0.025 0.000 1.286 131 V CB 0.621 32.432 31.823 -0.019 0.000 1.081 131 V HN 0.530 nan 8.190 nan 0.000 0.477 132 T N 4.552 119.096 114.554 -0.017 0.000 2.817 132 T HA 0.237 4.587 4.350 -0.000 0.000 0.295 132 T C -2.536 172.165 174.700 0.002 0.000 0.958 132 T CA -0.448 61.651 62.100 -0.002 0.000 1.157 132 T CB 0.895 69.762 68.868 -0.003 0.000 0.898 132 T HN 0.277 nan 8.240 nan 0.000 0.536 133 P HA 0.108 nan 4.420 nan 0.000 0.264 133 P C -0.197 177.105 177.300 0.004 0.000 1.183 133 P CA 0.044 63.160 63.100 0.026 0.000 0.763 133 P CB 0.315 32.075 31.700 0.101 0.000 0.807 134 I N 2.360 122.914 120.570 -0.026 0.000 2.472 134 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 134 I C 0.976 177.079 176.117 -0.024 0.000 1.016 134 I CA -0.409 60.880 61.300 -0.018 0.000 1.348 134 I CB 0.786 38.766 38.000 -0.033 0.000 1.417 134 I HN 0.326 nan 8.210 nan 0.000 0.521 135 D N 3.921 124.322 120.400 0.002 0.000 2.399 135 D HA 0.214 4.854 4.640 -0.000 0.000 0.241 135 D C -0.395 175.876 176.300 -0.048 0.000 1.133 135 D CA 0.236 54.225 54.000 -0.019 0.000 0.890 135 D CB 0.819 41.623 40.800 0.007 0.000 1.201 135 D HN 0.623 nan 8.370 nan 0.000 0.432 136 T N -0.846 113.651 114.554 -0.095 0.000 2.906 136 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 136 T C -0.353 174.199 174.700 -0.248 0.000 1.075 136 T CA -0.980 61.025 62.100 -0.158 0.000 1.005 136 T CB 1.518 70.313 68.868 -0.122 0.000 1.136 136 T HN 0.222 nan 8.240 nan 0.000 0.498 137 T N 2.119 116.368 114.554 -0.508 0.000 2.875 137 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 137 T C -0.410 173.999 174.700 -0.485 0.000 0.995 137 T CA -0.598 61.153 62.100 -0.582 0.000 1.060 137 T CB 0.701 68.979 68.868 -0.984 0.000 0.967 137 T HN 0.703 nan 8.240 nan 0.000 0.476 138 I N 3.505 123.951 120.570 -0.206 0.000 2.433 138 I HA 0.600 4.769 4.170 -0.000 0.000 0.292 138 I C -0.953 175.170 176.117 0.010 0.000 1.001 138 I CA -0.831 60.441 61.300 -0.046 0.000 1.119 138 I CB 0.836 38.867 38.000 0.052 0.000 1.289 138 I HN 0.557 nan 8.210 nan 0.000 0.438 139 M N 5.931 125.587 119.600 0.094 0.000 2.593 139 M HA 0.554 5.034 4.480 -0.000 0.000 0.290 139 M C -0.785 175.572 176.300 0.095 0.000 1.244 139 M CA -0.801 54.564 55.300 0.109 0.000 0.857 139 M CB 2.284 34.996 32.600 0.187 0.000 1.738 139 M HN 0.593 nan 8.290 nan 0.000 0.461 140 A N 2.375 125.233 122.820 0.062 0.000 2.320 140 A HA 0.418 4.737 4.320 -0.000 0.000 0.287 140 A C -0.235 177.382 177.584 0.055 0.000 1.181 140 A CA -0.427 51.639 52.037 0.049 0.000 0.831 140 A CB 0.298 19.314 19.000 0.027 0.000 1.102 140 A HN 0.638 nan 8.150 nan 0.000 0.513 141 K N 2.289 122.724 120.400 0.058 0.000 2.401 141 K HA 0.039 4.359 4.320 -0.000 0.000 0.278 141 K C -0.387 176.219 176.600 0.010 0.000 1.018 141 K CA 0.265 56.574 56.287 0.036 0.000 0.981 141 K CB 0.298 32.827 32.500 0.049 0.000 0.933 141 K HN 0.768 nan 8.250 nan 0.000 0.477 142 N N 3.907 122.586 118.700 -0.035 0.000 2.527 142 N HA 0.107 4.847 4.740 -0.000 0.000 0.236 142 N C -0.834 174.556 175.510 -0.199 0.000 0.999 142 N CA -0.167 52.828 53.050 -0.091 0.000 0.935 142 N CB 0.949 39.389 38.487 -0.079 0.000 1.132 142 N HN 0.407 nan 8.380 nan 0.000 0.511 143 E N 0.935 120.985 120.200 -0.250 0.000 2.343 143 E HA 0.436 4.786 4.350 -0.000 0.000 0.270 143 E C -0.913 175.249 176.600 -0.731 0.000 0.895 143 E CA -0.892 55.232 56.400 -0.460 0.000 0.767 143 E CB 2.686 32.144 29.700 -0.403 0.000 1.248 143 E HN 0.070 nan 8.360 nan 0.000 0.440 144 V N 2.722 122.062 119.914 -0.958 0.000 2.483 144 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 144 V C -0.899 174.519 176.094 -1.126 0.000 1.035 144 V CA -0.339 61.404 62.300 -0.928 0.000 0.896 144 V CB 0.329 31.721 31.823 -0.718 0.000 0.986 144 V HN 0.511 nan 8.190 nan 0.000 0.447 145 F N 2.007 121.600 119.950 -0.595 0.000 2.692 145 F HA 0.599 5.126 4.527 -0.000 0.000 0.320 145 F C 0.070 175.660 175.800 -0.350 0.000 1.123 145 F CA -0.754 56.966 58.000 -0.465 0.000 0.961 145 F CB 1.279 39.971 39.000 -0.514 0.000 1.383 145 F HN 0.503 nan 8.300 nan 0.000 0.483 146 C N 2.506 121.884 119.300 0.130 0.000 2.365 146 C HA 0.775 5.235 4.460 -0.000 0.000 0.351 146 C C 0.038 175.231 174.990 0.339 0.000 1.240 146 C CA -0.731 58.405 59.018 0.197 0.000 2.062 146 C CB 0.046 27.861 27.740 0.125 0.000 2.387 146 C HN 0.681 nan 8.230 nan 0.000 0.537 147 V N 5.042 125.181 119.914 0.376 0.000 2.788 147 V HA 0.244 4.364 4.120 -0.000 0.000 0.307 147 V C -0.099 176.076 176.094 0.134 0.000 1.069 147 V CA 0.364 62.819 62.300 0.257 0.000 1.173 147 V CB 0.264 32.160 31.823 0.123 0.000 0.925 147 V HN 0.907 nan 8.190 nan 0.000 0.492 148 Q N 4.975 124.823 119.800 0.080 0.000 2.571 148 Q HA 0.330 4.669 4.340 -0.000 0.000 0.243 148 Q C -1.776 174.228 176.000 0.006 0.000 1.055 148 Q CA -1.811 54.012 55.803 0.034 0.000 0.815 148 Q CB 1.781 30.529 28.738 0.017 0.000 1.151 148 Q HN 0.699 nan 8.270 nan 0.000 0.519 149 P HA -0.258 nan 4.420 nan 0.000 0.217 149 P C 1.090 178.381 177.300 -0.014 0.000 1.148 149 P CA 1.339 64.432 63.100 -0.011 0.000 0.828 149 P CB 0.286 31.979 31.700 -0.011 0.000 0.783 150 E N 0.537 120.731 120.200 -0.011 0.000 2.347 150 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 150 E C 1.311 177.901 176.600 -0.016 0.000 1.008 150 E CA 1.028 57.420 56.400 -0.013 0.000 0.852 150 E CB -0.362 29.331 29.700 -0.010 0.000 0.783 150 E HN 0.186 nan 8.360 nan 0.000 0.505 151 K N -0.185 120.204 120.400 -0.019 0.000 2.323 151 K HA 0.133 4.453 4.320 -0.000 0.000 0.197 151 K C 1.418 178.002 176.600 -0.027 0.000 1.043 151 K CA 0.851 57.124 56.287 -0.024 0.000 0.997 151 K CB 0.904 33.387 32.500 -0.028 0.000 0.807 151 K HN 0.380 nan 8.250 nan 0.000 0.497 152 G N 0.431 109.214 108.800 -0.029 0.000 2.376 152 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.208 152 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.208 152 G C 0.418 175.293 174.900 -0.042 0.000 1.032 152 G CA -0.114 44.967 45.100 -0.032 0.000 0.641 152 G HN 0.649 nan 8.290 nan 0.000 0.503 153 G N -0.685 108.085 108.800 -0.050 0.000 2.645 153 G HA2 0.641 4.601 3.960 -0.000 0.000 0.292 153 G HA3 0.641 4.601 3.960 -0.000 0.000 0.292 153 G C -0.699 174.149 174.900 -0.087 0.000 1.415 153 G CA -0.593 44.464 45.100 -0.071 0.000 0.785 153 G HN 0.432 nan 8.290 nan 0.000 0.483 154 R N -0.047 120.371 120.500 -0.137 0.000 2.577 154 R HA 0.360 4.699 4.340 -0.000 0.000 0.269 154 R C -0.194 176.063 176.300 -0.072 0.000 1.084 154 R CA -0.519 55.475 56.100 -0.176 0.000 1.163 154 R CB 0.937 30.962 30.300 -0.458 0.000 1.100 154 R HN 0.334 nan 8.270 nan 0.000 0.547 155 K N 2.588 122.999 120.400 0.019 0.000 2.276 155 K HA 0.212 4.532 4.320 -0.000 0.000 0.283 155 K C -2.050 174.588 176.600 0.063 0.000 1.044 155 K CA -1.483 54.787 56.287 -0.029 0.000 0.944 155 K CB 0.652 32.997 32.500 -0.259 0.000 1.012 155 K HN 0.354 nan 8.250 nan 0.000 0.472 156 P HA 0.078 nan 4.420 nan 0.000 0.276 156 P C -0.837 176.513 177.300 0.083 0.000 1.244 156 P CA -0.567 62.564 63.100 0.052 0.000 0.801 156 P CB 0.719 32.428 31.700 0.016 0.000 1.006 157 A N 2.839 125.711 122.820 0.087 0.000 2.531 157 A HA 0.051 4.371 4.320 -0.000 0.000 0.236 157 A C 0.678 178.309 177.584 0.079 0.000 1.062 157 A CA 0.090 52.184 52.037 0.093 0.000 0.760 157 A CB -0.419 18.618 19.000 0.063 0.000 0.995 157 A HN 0.454 nan 8.150 nan 0.000 0.501 158 R N 0.643 121.204 120.500 0.102 0.000 2.615 158 R HA 0.463 4.803 4.340 -0.000 0.000 0.270 158 R C -0.683 175.668 176.300 0.085 0.000 1.081 158 R CA -0.318 55.842 56.100 0.099 0.000 1.154 158 R CB 0.451 30.824 30.300 0.122 0.000 1.063 158 R HN 0.669 nan 8.270 nan 0.000 0.519 159 L N 2.734 124.011 121.223 0.090 0.000 2.309 159 L HA 0.543 4.883 4.340 -0.000 0.000 0.282 159 L C -0.067 176.884 176.870 0.135 0.000 1.036 159 L CA -0.607 54.288 54.840 0.092 0.000 0.806 159 L CB 1.397 43.495 42.059 0.064 0.000 1.220 159 L HN 0.498 nan 8.230 nan 0.000 0.429 160 I N 2.678 123.345 120.570 0.161 0.000 2.530 160 I HA 0.565 4.735 4.170 -0.000 0.000 0.297 160 I C -1.199 175.075 176.117 0.262 0.000 1.011 160 I CA -0.669 60.764 61.300 0.221 0.000 1.107 160 I CB 2.081 40.219 38.000 0.230 0.000 1.285 160 I HN 0.256 nan 8.210 nan 0.000 0.436 161 V N 8.102 128.176 119.914 0.268 0.000 2.482 161 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 161 V C -0.948 175.299 176.094 0.255 0.000 1.026 161 V CA -0.471 61.934 62.300 0.175 0.000 0.856 161 V CB 1.294 33.209 31.823 0.153 0.000 1.001 161 V HN 0.598 nan 8.190 nan 0.000 0.424 162 F N 5.059 125.051 119.950 0.071 0.000 2.608 162 F HA 0.935 5.462 4.527 -0.000 0.000 0.309 162 F C -3.029 172.806 175.800 0.058 0.000 1.103 162 F CA -2.448 55.593 58.000 0.069 0.000 0.954 162 F CB 1.885 40.920 39.000 0.059 0.000 1.267 162 F HN 0.309 nan 8.300 nan 0.000 0.444 163 P HA 0.184 nan 4.420 nan 0.000 0.282 163 P C -1.092 176.350 177.300 0.238 0.000 1.287 163 P CA -0.124 63.057 63.100 0.136 0.000 0.792 163 P CB 1.254 33.031 31.700 0.129 0.000 1.163 164 D N -1.049 119.461 120.400 0.183 0.000 2.357 164 D HA -0.012 4.628 4.640 -0.000 0.000 0.242 164 D C 1.388 177.814 176.300 0.210 0.000 1.153 164 D CA -0.384 53.739 54.000 0.205 0.000 0.918 164 D CB 0.277 41.220 40.800 0.240 0.000 1.181 164 D HN 0.087 nan 8.370 nan 0.000 0.435 165 L N 3.206 124.521 121.223 0.153 0.000 2.021 165 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 165 L C 2.052 179.052 176.870 0.217 0.000 1.074 165 L CA 2.680 57.595 54.840 0.124 0.000 0.760 165 L CB -1.159 40.898 42.059 -0.003 0.000 0.889 165 L HN 0.680 nan 8.230 nan 0.000 0.433 166 G N -1.483 107.523 108.800 0.342 0.000 2.422 166 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 166 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 166 G C 1.539 176.574 174.900 0.223 0.000 1.146 166 G CA 1.038 46.377 45.100 0.398 0.000 0.769 166 G HN 0.373 nan 8.290 nan 0.000 0.547 167 V N 0.729 120.765 119.914 0.203 0.000 2.343 167 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 167 V C 2.917 179.100 176.094 0.149 0.000 1.051 167 V CA 1.906 64.295 62.300 0.147 0.000 1.036 167 V CB -0.463 31.434 31.823 0.123 0.000 0.654 167 V HN 0.331 nan 8.190 nan 0.000 0.451 168 R N -0.260 120.333 120.500 0.155 0.000 2.096 168 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 168 R C 2.227 178.594 176.300 0.112 0.000 1.127 168 R CA 1.452 57.634 56.100 0.137 0.000 0.968 168 R CB -0.611 29.759 30.300 0.117 0.000 0.861 168 R HN 0.437 nan 8.270 nan 0.000 0.440 169 V N 0.460 120.435 119.914 0.102 0.000 2.343 169 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 169 V C 2.498 178.631 176.094 0.064 0.000 1.051 169 V CA 1.560 63.893 62.300 0.054 0.000 1.036 169 V CB -0.522 31.323 31.823 0.037 0.000 0.654 169 V HN 0.444 nan 8.190 nan 0.000 0.451 170 C N -0.143 119.239 119.300 0.136 0.000 2.425 170 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 170 C C 2.683 177.851 174.990 0.296 0.000 1.280 170 C CA 0.864 60.045 59.018 0.270 0.000 1.744 170 C CB -0.989 26.963 27.740 0.354 0.000 1.989 170 C HN 0.617 nan 8.230 nan 0.000 0.491 171 E N 0.853 121.180 120.200 0.213 0.000 2.085 171 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 171 E C 2.142 178.863 176.600 0.201 0.000 0.994 171 E CA 1.248 57.782 56.400 0.223 0.000 0.801 171 E CB -0.137 29.700 29.700 0.229 0.000 0.743 171 E HN 0.626 nan 8.360 nan 0.000 0.453 172 K N 0.387 120.875 120.400 0.147 0.000 2.032 172 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 172 K C 2.200 178.864 176.600 0.107 0.000 1.048 172 K CA 1.577 57.937 56.287 0.121 0.000 0.927 172 K CB -0.135 32.362 32.500 -0.005 0.000 0.712 172 K HN 0.109 nan 8.250 nan 0.000 0.441 173 M N 0.159 119.785 119.600 0.043 0.000 2.080 173 M HA -0.208 4.271 4.480 -0.000 0.000 0.260 173 M C 2.422 178.778 176.300 0.094 0.000 1.068 173 M CA 1.874 57.142 55.300 -0.054 0.000 1.109 173 M CB -0.399 31.981 32.600 -0.367 0.000 1.342 173 M HN 0.264 nan 8.290 nan 0.000 0.405 174 A N -0.666 122.322 122.820 0.279 0.000 1.970 174 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 174 A C 1.869 179.553 177.584 0.167 0.000 1.170 174 A CA 1.112 53.343 52.037 0.323 0.000 0.645 174 A CB -0.134 19.085 19.000 0.364 0.000 0.816 174 A HN 0.500 nan 8.150 nan 0.000 0.447 175 L N -3.395 117.912 121.223 0.141 0.000 2.993 175 L HA 0.188 4.528 4.340 -0.000 0.000 0.264 175 L C 1.848 178.756 176.870 0.063 0.000 1.154 175 L CA 0.042 54.906 54.840 0.040 0.000 0.972 175 L CB 0.073 42.129 42.059 -0.005 0.000 1.373 175 L HN 0.435 nan 8.230 nan 0.000 0.564 176 Y N 1.516 121.833 120.300 0.028 0.000 2.151 176 Y HA -0.352 4.198 4.550 -0.000 0.000 0.284 176 Y C 2.211 178.144 175.900 0.054 0.000 1.166 176 Y CA 2.333 60.466 58.100 0.055 0.000 1.163 176 Y CB 0.089 38.574 38.460 0.041 0.000 0.974 176 Y HN 0.216 nan 8.280 nan 0.000 0.511 177 D N -0.867 119.577 120.400 0.074 0.000 2.144 177 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 177 D C 2.216 178.460 176.300 -0.093 0.000 0.978 177 D CA 1.256 55.245 54.000 -0.018 0.000 0.833 177 D CB -0.169 40.664 40.800 0.055 0.000 0.961 177 D HN 0.276 nan 8.370 nan 0.000 0.470 178 V N 0.401 120.261 119.914 -0.091 0.000 2.307 178 V HA -0.193 3.926 4.120 -0.000 0.000 0.245 178 V C 2.659 178.643 176.094 -0.184 0.000 1.045 178 V CA 1.737 63.958 62.300 -0.131 0.000 1.024 178 V CB -0.443 31.270 31.823 -0.183 0.000 0.651 178 V HN 0.312 nan 8.190 nan 0.000 0.449 179 V N -2.745 117.040 119.914 -0.214 0.000 2.970 179 V HA -0.069 4.051 4.120 -0.000 0.000 0.260 179 V C 2.048 177.997 176.094 -0.242 0.000 1.100 179 V CA 1.983 64.150 62.300 -0.221 0.000 1.122 179 V CB -0.305 31.409 31.823 -0.182 0.000 0.721 179 V HN 0.444 nan 8.190 nan 0.000 0.483 180 S N 0.408 115.958 115.700 -0.251 0.000 2.446 180 S HA -0.016 4.453 4.470 -0.000 0.000 0.225 180 S C 1.877 176.387 174.600 -0.152 0.000 1.016 180 S CA 1.565 59.637 58.200 -0.212 0.000 0.943 180 S CB -0.030 62.983 63.200 -0.312 0.000 0.786 180 S HN 0.777 nan 8.310 nan 0.000 0.508 181 T N 1.343 115.804 114.554 -0.155 0.000 3.026 181 T HA 0.234 4.583 4.350 -0.000 0.000 0.245 181 T C 1.575 176.181 174.700 -0.157 0.000 1.004 181 T CA -0.024 62.002 62.100 -0.123 0.000 1.069 181 T CB -0.126 68.692 68.868 -0.084 0.000 1.005 181 T HN 0.149 nan 8.240 nan 0.000 0.472 182 L N 2.472 123.594 121.223 -0.168 0.000 2.056 182 L HA 0.130 4.469 4.340 -0.000 0.000 0.207 182 L C -1.165 175.542 176.870 -0.271 0.000 1.078 182 L CA 1.804 56.546 54.840 -0.162 0.000 0.749 182 L CB -1.098 40.910 42.059 -0.085 0.000 0.901 182 L HN 0.055 nan 8.230 nan 0.000 0.433 183 P HA -0.211 nan 4.420 nan 0.000 0.215 183 P C 1.460 178.318 177.300 -0.736 0.000 1.153 183 P CA 1.308 63.970 63.100 -0.730 0.000 0.853 183 P CB -0.170 30.721 31.700 -1.348 0.000 0.788 184 Q N 0.070 119.509 119.800 -0.602 0.000 2.119 184 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 184 Q C 1.926 177.796 176.000 -0.216 0.000 0.972 184 Q CA 1.419 57.037 55.803 -0.307 0.000 0.847 184 Q CB -0.638 28.026 28.738 -0.124 0.000 0.903 184 Q HN 0.069 nan 8.270 nan 0.000 0.433 185 V N 0.356 120.152 119.914 -0.198 0.000 2.343 185 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 185 V C 2.530 178.533 176.094 -0.151 0.000 1.051 185 V CA 1.494 63.712 62.300 -0.137 0.000 1.036 185 V CB -0.483 31.277 31.823 -0.105 0.000 0.654 185 V HN 0.148 nan 8.190 nan 0.000 0.451 186 V N -0.755 119.035 119.914 -0.207 0.000 2.379 186 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 186 V C 2.046 177.958 176.094 -0.302 0.000 1.044 186 V CA 2.125 64.295 62.300 -0.218 0.000 1.036 186 V CB -0.421 31.264 31.823 -0.230 0.000 0.664 186 V HN 0.472 nan 8.190 nan 0.000 0.453 187 M N -1.205 118.148 119.600 -0.412 0.000 2.382 187 M HA 0.357 4.837 4.480 -0.000 0.000 0.247 187 M C 1.475 177.638 176.300 -0.229 0.000 1.104 187 M CA 0.715 55.682 55.300 -0.554 0.000 1.030 187 M CB 0.457 32.606 32.600 -0.751 0.000 1.424 187 M HN 0.458 nan 8.290 nan 0.000 0.486 188 G N 1.765 110.470 108.800 -0.157 0.000 2.634 188 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.309 188 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.309 188 G C 0.869 175.720 174.900 -0.082 0.000 1.265 188 G CA 0.978 46.031 45.100 -0.079 0.000 0.998 188 G HN 0.533 nan 8.290 nan 0.000 0.551 189 S N -0.720 114.956 115.700 -0.040 0.000 2.474 189 S HA 0.064 4.533 4.470 -0.000 0.000 0.235 189 S C 2.206 176.614 174.600 -0.320 0.000 0.997 189 S CA 1.926 60.048 58.200 -0.129 0.000 0.949 189 S CB -0.122 63.106 63.200 0.047 0.000 0.766 189 S HN 0.997 nan 8.310 nan 0.000 0.517 190 S N 0.280 115.933 115.700 -0.078 0.000 2.515 190 S HA 0.100 4.569 4.470 -0.000 0.000 0.231 190 S C 0.209 174.785 174.600 -0.040 0.000 0.987 190 S CA 0.006 58.214 58.200 0.014 0.000 0.936 190 S CB -0.425 62.922 63.200 0.244 0.000 0.766 190 S HN 0.710 nan 8.310 nan 0.000 0.528 191 Y N 2.755 122.892 120.300 -0.271 0.000 2.486 191 Y HA 0.473 5.022 4.550 -0.000 0.000 0.348 191 Y C 1.235 176.891 175.900 -0.406 0.000 1.000 191 Y CA -1.441 56.479 58.100 -0.301 0.000 1.253 191 Y CB 0.116 38.406 38.460 -0.284 0.000 1.140 191 Y HN 0.043 nan 8.280 nan 0.000 0.526 192 G N 4.435 112.795 108.800 -0.733 0.000 2.443 192 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 192 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 192 G C 0.999 175.375 174.900 -0.874 0.000 1.131 192 G CA 0.240 44.924 45.100 -0.694 0.000 0.775 192 G HN 0.640 nan 8.290 nan 0.000 0.547 193 F N 1.179 120.415 119.950 -1.189 0.000 2.748 193 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 193 F C 2.766 178.347 175.800 -0.365 0.000 1.154 193 F CA 0.733 58.170 58.000 -0.939 0.000 1.446 193 F CB -0.026 38.385 39.000 -0.981 0.000 1.112 193 F HN 0.353 nan 8.300 nan 0.000 0.584 194 Q N -0.599 118.980 119.800 -0.368 0.000 2.472 194 Q HA -0.093 4.247 4.340 -0.000 0.000 0.208 194 Q C -0.659 175.240 176.000 -0.169 0.000 0.958 194 Q CA 0.815 56.492 55.803 -0.210 0.000 0.932 194 Q CB -0.256 28.256 28.738 -0.377 0.000 1.007 194 Q HN 0.282 nan 8.270 nan 0.000 0.508 195 Y N 1.637 121.967 120.300 0.049 0.000 2.360 195 Y HA 0.309 4.859 4.550 -0.000 0.000 0.337 195 Y C 0.532 176.288 175.900 -0.240 0.000 1.039 195 Y CA -1.513 56.544 58.100 -0.071 0.000 1.109 195 Y CB 1.584 39.969 38.460 -0.125 0.000 1.201 195 Y HN 0.112 nan 8.280 nan 0.000 0.458 196 S N 2.754 118.161 115.700 -0.488 0.000 2.596 196 S HA 0.173 4.643 4.470 -0.000 0.000 0.260 196 S C -1.969 172.348 174.600 -0.471 0.000 1.336 196 S CA -0.889 56.609 58.200 -1.168 0.000 0.993 196 S CB 0.990 63.557 63.200 -1.055 0.000 0.923 196 S HN 0.442 nan 8.310 nan 0.000 0.567 197 P HA 0.007 nan 4.420 nan 0.000 0.215 197 P C 1.752 178.987 177.300 -0.108 0.000 1.153 197 P CA 1.691 64.689 63.100 -0.170 0.000 0.853 197 P CB -0.547 31.087 31.700 -0.110 0.000 0.788 198 G N -0.288 108.431 108.800 -0.136 0.000 2.440 198 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 198 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 198 G C 1.510 176.350 174.900 -0.101 0.000 1.154 198 G CA 0.679 45.736 45.100 -0.073 0.000 0.767 198 G HN 0.322 nan 8.290 nan 0.000 0.552 199 Q N -0.597 119.118 119.800 -0.141 0.000 2.172 199 Q HA 0.060 4.399 4.340 -0.000 0.000 0.200 199 Q C 2.571 178.370 176.000 -0.335 0.000 0.964 199 Q CA 0.702 56.416 55.803 -0.149 0.000 0.855 199 Q CB -0.099 28.632 28.738 -0.010 0.000 0.918 199 Q HN 0.458 nan 8.270 nan 0.000 0.444 200 R N 0.476 120.826 120.500 -0.250 0.000 2.081 200 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 200 R C 2.035 178.225 176.300 -0.183 0.000 1.131 200 R CA 1.163 57.103 56.100 -0.267 0.000 0.960 200 R CB -0.124 30.138 30.300 -0.064 0.000 0.856 200 R HN 0.099 nan 8.270 nan 0.000 0.436 201 V N 1.512 121.345 119.914 -0.133 0.000 2.295 201 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 201 V C 2.400 178.396 176.094 -0.164 0.000 1.049 201 V CA 2.297 64.520 62.300 -0.129 0.000 1.024 201 V CB -0.616 31.168 31.823 -0.064 0.000 0.648 201 V HN 0.518 nan 8.190 nan 0.000 0.447 202 E N -0.361 119.755 120.200 -0.139 0.000 2.085 202 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 202 E C 2.136 178.653 176.600 -0.139 0.000 0.994 202 E CA 1.807 58.132 56.400 -0.125 0.000 0.801 202 E CB -0.266 29.384 29.700 -0.083 0.000 0.743 202 E HN 0.537 nan 8.360 nan 0.000 0.453 203 F N 1.183 120.925 119.950 -0.347 0.000 2.134 203 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 203 F C 1.941 177.613 175.800 -0.213 0.000 1.097 203 F CA 1.349 59.150 58.000 -0.332 0.000 1.264 203 F CB -0.230 38.412 39.000 -0.596 0.000 1.001 203 F HN 0.016 nan 8.300 nan 0.000 0.479 204 L N -0.852 120.227 121.223 -0.240 0.000 2.017 204 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 204 L C 2.396 179.102 176.870 -0.272 0.000 1.073 204 L CA 1.158 55.838 54.840 -0.267 0.000 0.745 204 L CB -0.855 41.090 42.059 -0.189 0.000 0.894 204 L HN -0.019 nan 8.230 nan 0.000 0.432 205 V N 0.075 119.808 119.914 -0.302 0.000 2.295 205 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 205 V C 2.215 178.197 176.094 -0.188 0.000 1.049 205 V CA 1.900 64.006 62.300 -0.324 0.000 1.024 205 V CB -0.691 30.807 31.823 -0.541 0.000 0.648 205 V HN 0.481 nan 8.190 nan 0.000 0.447 206 N N -0.041 118.536 118.700 -0.206 0.000 2.188 206 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 206 N C 1.926 177.324 175.510 -0.186 0.000 1.018 206 N CA 1.857 54.812 53.050 -0.159 0.000 0.858 206 N CB -0.619 37.785 38.487 -0.138 0.000 0.989 206 N HN 0.452 nan 8.380 nan 0.000 0.426 207 T N 0.485 114.844 114.554 -0.324 0.000 2.708 207 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 207 T C 1.503 176.126 174.700 -0.128 0.000 1.037 207 T CA 0.678 62.582 62.100 -0.327 0.000 1.146 207 T CB -0.233 68.282 68.868 -0.587 0.000 0.865 207 T HN 0.420 nan 8.240 nan 0.000 0.435 208 W N 2.222 123.362 121.300 -0.267 0.000 2.335 208 W HA -0.116 4.544 4.660 -0.000 0.000 0.311 208 W C 1.968 178.404 176.519 -0.139 0.000 1.213 208 W CA 1.237 58.469 57.345 -0.188 0.000 1.274 208 W CB -0.185 29.160 29.460 -0.192 0.000 1.148 208 W HN 0.241 nan 8.180 nan 0.000 0.498 209 K N 0.252 120.679 120.400 0.044 0.000 2.280 209 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 209 K C 2.095 178.642 176.600 -0.087 0.000 1.047 209 K CA 1.674 57.947 56.287 -0.023 0.000 0.942 209 K CB -0.312 32.186 32.500 -0.002 0.000 0.739 209 K HN 0.101 nan 8.250 nan 0.000 0.457 210 S N 0.476 116.110 115.700 -0.109 0.000 2.515 210 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 210 S C 0.531 175.053 174.600 -0.131 0.000 0.987 210 S CA 0.334 58.470 58.200 -0.106 0.000 0.936 210 S CB 0.072 63.210 63.200 -0.103 0.000 0.766 210 S HN -0.034 nan 8.310 nan 0.000 0.528 211 K N 1.124 121.405 120.400 -0.198 0.000 2.118 211 K HA 0.534 4.853 4.320 -0.000 0.000 0.267 211 K C 1.271 177.752 176.600 -0.199 0.000 0.991 211 K CA 0.132 56.288 56.287 -0.218 0.000 0.916 211 K CB 1.035 33.337 32.500 -0.329 0.000 1.041 211 K HN 0.190 nan 8.250 nan 0.000 0.455 212 K N 1.989 122.302 120.400 -0.145 0.000 2.025 212 K HA -0.044 4.275 4.320 -0.000 0.000 0.207 212 K C 0.607 177.130 176.600 -0.129 0.000 1.049 212 K CA 1.366 57.586 56.287 -0.112 0.000 0.933 212 K CB -0.340 32.115 32.500 -0.075 0.000 0.714 212 K HN 0.638 nan 8.250 nan 0.000 0.438 213 N N 0.777 119.388 118.700 -0.150 0.000 2.762 213 N HA 0.216 4.956 4.740 -0.000 0.000 0.252 213 N C -3.169 172.217 175.510 -0.205 0.000 1.269 213 N CA -1.305 51.665 53.050 -0.133 0.000 0.799 213 N CB 2.070 40.515 38.487 -0.070 0.000 1.173 213 N HN 0.233 nan 8.380 nan 0.000 0.516 214 P HA 0.184 nan 4.420 nan 0.000 0.275 214 P C -0.270 176.706 177.300 -0.539 0.000 1.228 214 P CA -0.314 62.318 63.100 -0.779 0.000 0.786 214 P CB 1.334 31.954 31.700 -1.800 0.000 0.927 215 M N 1.938 121.291 119.600 -0.412 0.000 2.501 215 M HA 0.664 5.144 4.480 -0.000 0.000 0.293 215 M C -1.210 175.067 176.300 -0.038 0.000 1.192 215 M CA -0.356 54.824 55.300 -0.201 0.000 0.886 215 M CB 2.538 35.072 32.600 -0.109 0.000 1.710 215 M HN 0.573 nan 8.290 nan 0.000 0.457 216 G N 3.365 112.255 108.800 0.151 0.000 2.660 216 G HA2 0.834 4.793 3.960 -0.000 0.000 0.294 216 G HA3 0.834 4.793 3.960 -0.000 0.000 0.294 216 G C -2.025 172.979 174.900 0.174 0.000 1.369 216 G CA -0.647 44.563 45.100 0.183 0.000 0.912 216 G HN 0.819 nan 8.290 nan 0.000 0.479 217 F N -0.328 119.589 119.950 -0.055 0.000 2.641 217 F HA 0.758 5.285 4.527 -0.000 0.000 0.308 217 F C -0.156 175.626 175.800 -0.030 0.000 1.105 217 F CA -1.352 56.609 58.000 -0.065 0.000 0.964 217 F CB 1.419 40.361 39.000 -0.097 0.000 1.294 217 F HN 0.613 nan 8.300 nan 0.000 0.442 218 S N 1.464 117.240 115.700 0.126 0.000 2.585 218 S HA 0.568 5.038 4.470 -0.000 0.000 0.277 218 S C -1.414 173.359 174.600 0.289 0.000 1.241 218 S CA -0.554 57.700 58.200 0.090 0.000 1.041 218 S CB 1.483 64.713 63.200 0.051 0.000 0.987 218 S HN 0.838 nan 8.310 nan 0.000 0.512 219 Y N 1.317 121.714 120.300 0.162 0.000 2.326 219 Y HA 0.430 4.980 4.550 -0.000 0.000 0.331 219 Y C -1.005 175.014 175.900 0.199 0.000 0.962 219 Y CA -0.836 57.423 58.100 0.266 0.000 1.167 219 Y CB 1.416 40.129 38.460 0.422 0.000 1.148 219 Y HN 0.823 nan 8.280 nan 0.000 0.463 220 D N 4.610 124.830 120.400 -0.301 0.000 2.443 220 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 220 D C -0.708 175.424 176.300 -0.280 0.000 1.097 220 D CA -0.060 53.839 54.000 -0.167 0.000 0.865 220 D CB 0.893 41.622 40.800 -0.119 0.000 1.034 220 D HN 0.488 nan 8.370 nan 0.000 0.511 221 T N 3.557 118.137 114.554 0.043 0.000 2.851 221 T HA 0.111 4.461 4.350 -0.000 0.000 0.298 221 T C 0.529 175.315 174.700 0.143 0.000 0.977 221 T CA -0.417 61.801 62.100 0.196 0.000 1.126 221 T CB 0.637 69.838 68.868 0.555 0.000 0.916 221 T HN 0.302 nan 8.240 nan 0.000 0.529 222 R N 2.292 122.840 120.500 0.081 0.000 2.404 222 R HA 0.113 4.453 4.340 -0.000 0.000 0.315 222 R C -0.182 176.220 176.300 0.171 0.000 1.032 222 R CA -0.301 55.838 56.100 0.065 0.000 0.992 222 R CB -0.651 29.627 30.300 -0.037 0.000 0.959 222 R HN 0.925 nan 8.270 nan 0.000 0.428 223 C N 5.727 125.156 119.300 0.214 0.000 3.112 223 C HA -0.173 4.287 4.460 -0.000 0.000 0.265 223 C C 1.371 176.568 174.990 0.346 0.000 1.283 223 C CA 0.207 59.404 59.018 0.299 0.000 2.378 223 C CB -2.953 25.022 27.740 0.391 0.000 1.500 223 C HN 1.033 nan 8.230 nan 0.000 0.483 224 F N 1.743 121.813 119.950 0.199 0.000 2.063 224 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 224 F C 1.995 177.904 175.800 0.182 0.000 1.109 224 F CA 2.426 60.542 58.000 0.194 0.000 1.212 224 F CB 0.010 39.112 39.000 0.171 0.000 0.973 224 F HN 0.482 nan 8.300 nan 0.000 0.480 225 D N -0.326 120.318 120.400 0.405 0.000 2.133 225 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 225 D C 2.447 178.817 176.300 0.117 0.000 0.997 225 D CA 1.736 55.903 54.000 0.277 0.000 0.840 225 D CB -0.570 40.387 40.800 0.263 0.000 0.947 225 D HN 0.250 nan 8.370 nan 0.000 0.452 226 S N -0.497 115.282 115.700 0.131 0.000 2.423 226 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 226 S C 2.013 176.549 174.600 -0.108 0.000 1.014 226 S CA 1.435 59.606 58.200 -0.048 0.000 0.965 226 S CB -0.270 62.886 63.200 -0.073 0.000 0.785 226 S HN 0.533 nan 8.310 nan 0.000 0.495 227 T N -0.456 114.124 114.554 0.045 0.000 3.088 227 T HA 0.127 4.477 4.350 -0.000 0.000 0.259 227 T C 0.583 175.214 174.700 -0.115 0.000 1.122 227 T CA 0.020 62.140 62.100 0.033 0.000 1.095 227 T CB -0.406 68.448 68.868 -0.025 0.000 0.930 227 T HN 0.041 nan 8.240 nan 0.000 0.508 228 V N 4.117 123.937 119.914 -0.156 0.000 2.446 228 V HA 0.302 4.422 4.120 -0.000 0.000 0.276 228 V C 1.146 177.193 176.094 -0.078 0.000 1.030 228 V CA -0.357 61.874 62.300 -0.116 0.000 1.033 228 V CB -0.014 31.787 31.823 -0.036 0.000 0.993 228 V HN 0.700 nan 8.190 nan 0.000 0.477 229 T N 0.840 115.360 114.554 -0.057 0.000 2.881 229 T HA 0.272 4.622 4.350 -0.000 0.000 0.278 229 T C 1.086 175.768 174.700 -0.030 0.000 0.982 229 T CA -0.286 61.784 62.100 -0.050 0.000 0.989 229 T CB 1.408 70.252 68.868 -0.040 0.000 1.058 229 T HN 0.706 nan 8.240 nan 0.000 0.529 230 E N 0.626 120.808 120.200 -0.030 0.000 2.097 230 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 230 E C 1.942 178.540 176.600 -0.003 0.000 1.000 230 E CA 1.789 58.183 56.400 -0.011 0.000 0.804 230 E CB -0.249 29.444 29.700 -0.012 0.000 0.740 230 E HN 0.797 nan 8.360 nan 0.000 0.454 231 N N 0.606 119.299 118.700 -0.011 0.000 2.069 231 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 231 N C 1.452 176.970 175.510 0.014 0.000 1.031 231 N CA 2.119 55.166 53.050 -0.005 0.000 0.852 231 N CB -0.124 38.348 38.487 -0.025 0.000 1.018 231 N HN 0.142 nan 8.380 nan 0.000 0.423 232 D N -0.052 120.357 120.400 0.014 0.000 2.117 232 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 232 D C 1.948 178.257 176.300 0.016 0.000 0.987 232 D CA 0.957 54.978 54.000 0.035 0.000 0.829 232 D CB -0.197 40.621 40.800 0.030 0.000 0.961 232 D HN 0.465 nan 8.370 nan 0.000 0.460 233 I N 0.492 121.072 120.570 0.016 0.000 2.353 233 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 233 I C 2.440 178.560 176.117 0.005 0.000 1.119 233 I CA 0.684 61.998 61.300 0.023 0.000 1.417 233 I CB -0.041 37.995 38.000 0.061 0.000 1.078 233 I HN -0.127 nan 8.210 nan 0.000 0.421 234 R N 0.154 120.658 120.500 0.007 0.000 2.092 234 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 234 R C 2.332 178.609 176.300 -0.039 0.000 1.119 234 R CA 1.013 57.111 56.100 -0.004 0.000 0.970 234 R CB -0.367 29.936 30.300 0.005 0.000 0.864 234 R HN 0.209 nan 8.270 nan 0.000 0.440 235 V N 1.402 121.296 119.914 -0.034 0.000 2.295 235 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 235 V C 1.965 177.967 176.094 -0.153 0.000 1.049 235 V CA 1.815 64.084 62.300 -0.052 0.000 1.024 235 V CB -0.385 31.446 31.823 0.014 0.000 0.648 235 V HN 0.344 nan 8.190 nan 0.000 0.447 236 E N -0.261 119.818 120.200 -0.203 0.000 2.049 236 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 236 E C 2.335 178.451 176.600 -0.806 0.000 1.007 236 E CA 1.640 57.761 56.400 -0.465 0.000 0.809 236 E CB -0.223 29.255 29.700 -0.369 0.000 0.749 236 E HN 0.614 nan 8.360 nan 0.000 0.450 237 E N 0.470 120.407 120.200 -0.438 0.000 2.118 237 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 237 E C 2.149 178.658 176.600 -0.153 0.000 0.992 237 E CA 1.556 57.821 56.400 -0.225 0.000 0.804 237 E CB 0.002 29.718 29.700 0.026 0.000 0.741 237 E HN 0.243 nan 8.360 nan 0.000 0.458 238 S N 0.129 115.747 115.700 -0.137 0.000 2.402 238 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 238 S C 2.050 176.601 174.600 -0.081 0.000 1.021 238 S CA 0.796 58.953 58.200 -0.072 0.000 0.974 238 S CB -0.446 62.722 63.200 -0.053 0.000 0.800 238 S HN 0.281 nan 8.310 nan 0.000 0.484 239 I N 0.142 120.613 120.570 -0.164 0.000 2.286 239 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 239 I C 2.278 178.390 176.117 -0.008 0.000 1.104 239 I CA 1.202 62.428 61.300 -0.123 0.000 1.397 239 I CB -0.498 37.391 38.000 -0.184 0.000 1.072 239 I HN 0.214 nan 8.210 nan 0.000 0.417 240 Y N 1.099 121.392 120.300 -0.012 0.000 2.165 240 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 240 Y C 2.666 178.569 175.900 0.004 0.000 1.155 240 Y CA 0.754 58.852 58.100 -0.004 0.000 1.164 240 Y CB -1.084 37.386 38.460 0.017 0.000 0.978 240 Y HN 0.259 nan 8.280 nan 0.000 0.513 241 Q N -1.283 118.608 119.800 0.150 0.000 2.369 241 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 241 Q C 2.354 178.386 176.000 0.053 0.000 0.963 241 Q CA 0.905 56.761 55.803 0.089 0.000 0.894 241 Q CB -0.790 27.985 28.738 0.061 0.000 0.965 241 Q HN 0.516 nan 8.270 nan 0.000 0.475 242 C N 0.349 119.673 119.300 0.040 0.000 2.419 242 C HA -0.062 4.398 4.460 -0.000 0.000 0.283 242 C C 1.616 176.622 174.990 0.025 0.000 1.373 242 C CA -0.642 58.389 59.018 0.022 0.000 1.781 242 C CB -0.829 26.914 27.740 0.004 0.000 1.886 242 C HN 0.400 nan 8.230 nan 0.000 0.520 243 C N 1.787 121.112 119.300 0.042 0.000 2.700 243 C HA 0.139 4.599 4.460 -0.000 0.000 0.397 243 C C 0.579 175.588 174.990 0.030 0.000 1.301 243 C CA -0.207 58.830 59.018 0.033 0.000 2.219 243 C CB -0.225 27.539 27.740 0.040 0.000 2.699 243 C HN 0.501 nan 8.230 nan 0.000 0.669 244 D N 1.836 122.249 120.400 0.022 0.000 2.352 244 D HA 0.426 5.066 4.640 -0.000 0.000 0.245 244 D C -0.639 175.678 176.300 0.029 0.000 1.224 244 D CA 0.323 54.336 54.000 0.022 0.000 0.879 244 D CB -0.086 40.723 40.800 0.015 0.000 1.057 244 D HN 0.378 nan 8.370 nan 0.000 0.491 245 L N 2.179 123.424 121.223 0.037 0.000 2.370 245 L HA 0.665 5.004 4.340 -0.000 0.000 0.266 245 L C 0.478 177.377 176.870 0.049 0.000 1.002 245 L CA -1.523 53.345 54.840 0.047 0.000 0.818 245 L CB 1.832 43.926 42.059 0.059 0.000 1.325 245 L HN 0.311 nan 8.230 nan 0.000 0.418 246 A N 2.341 125.196 122.820 0.058 0.000 2.498 246 A HA 0.302 4.622 4.320 -0.000 0.000 0.239 246 A C -1.744 175.883 177.584 0.071 0.000 1.068 246 A CA -0.770 51.305 52.037 0.063 0.000 0.766 246 A CB -0.159 18.886 19.000 0.075 0.000 1.003 246 A HN 0.644 nan 8.150 nan 0.000 0.497 247 P HA -0.182 nan 4.420 nan 0.000 0.216 247 P C 1.058 178.397 177.300 0.065 0.000 1.153 247 P CA 1.663 64.794 63.100 0.053 0.000 0.858 247 P CB 0.155 31.881 31.700 0.042 0.000 0.789 248 E N -0.865 119.398 120.200 0.106 0.000 2.204 248 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 248 E C 2.018 178.716 176.600 0.163 0.000 0.989 248 E CA 0.960 57.447 56.400 0.146 0.000 0.824 248 E CB -0.380 29.495 29.700 0.291 0.000 0.756 248 E HN 0.178 nan 8.360 nan 0.000 0.477 249 A N 1.438 124.369 122.820 0.185 0.000 1.897 249 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 249 A C 2.031 179.672 177.584 0.095 0.000 1.181 249 A CA 0.918 53.067 52.037 0.186 0.000 0.620 249 A CB -0.244 18.851 19.000 0.158 0.000 0.821 249 A HN 0.070 nan 8.150 nan 0.000 0.443 250 R N -0.924 119.618 120.500 0.069 0.000 2.081 250 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 250 R C 2.449 178.758 176.300 0.014 0.000 1.131 250 R CA 1.700 57.830 56.100 0.049 0.000 0.960 250 R CB -0.276 30.049 30.300 0.041 0.000 0.856 250 R HN 0.669 nan 8.270 nan 0.000 0.436 251 Q N 0.742 120.530 119.800 -0.019 0.000 2.083 251 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 251 Q C 1.929 177.844 176.000 -0.142 0.000 0.969 251 Q CA 1.739 57.498 55.803 -0.073 0.000 0.838 251 Q CB -0.117 28.566 28.738 -0.091 0.000 0.900 251 Q HN 0.315 nan 8.270 nan 0.000 0.436 252 A N 0.136 122.832 122.820 -0.207 0.000 1.930 252 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 252 A C 2.074 179.577 177.584 -0.136 0.000 1.175 252 A CA 1.351 53.185 52.037 -0.337 0.000 0.627 252 A CB -0.604 18.062 19.000 -0.557 0.000 0.815 252 A HN 0.487 nan 8.150 nan 0.000 0.443 253 I N -0.643 119.917 120.570 -0.016 0.000 2.286 253 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 253 I C 2.507 178.670 176.117 0.078 0.000 1.104 253 I CA 1.651 63.001 61.300 0.083 0.000 1.397 253 I CB -0.194 37.886 38.000 0.134 0.000 1.072 253 I HN 0.406 nan 8.210 nan 0.000 0.417 254 K N 0.597 121.016 120.400 0.032 0.000 2.063 254 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 254 K C 2.309 178.892 176.600 -0.029 0.000 1.048 254 K CA 1.984 58.281 56.287 0.016 0.000 0.928 254 K CB -0.143 32.356 32.500 -0.001 0.000 0.713 254 K HN 0.103 nan 8.250 nan 0.000 0.442 255 S N 0.423 116.073 115.700 -0.083 0.000 2.368 255 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 255 S C 1.932 176.442 174.600 -0.149 0.000 1.029 255 S CA 0.923 59.052 58.200 -0.119 0.000 0.988 255 S CB -0.212 62.885 63.200 -0.171 0.000 0.838 255 S HN 0.371 nan 8.310 nan 0.000 0.462 256 L N 0.741 121.852 121.223 -0.186 0.000 2.093 256 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 256 L C 2.745 179.344 176.870 -0.450 0.000 1.085 256 L CA 1.447 56.065 54.840 -0.369 0.000 0.755 256 L CB -0.864 40.960 42.059 -0.392 0.000 0.904 256 L HN 0.319 nan 8.230 nan 0.000 0.435 257 T N -0.937 113.543 114.554 -0.124 0.000 2.708 257 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 257 T C 1.768 176.469 174.700 0.002 0.000 1.037 257 T CA 1.190 63.332 62.100 0.069 0.000 1.146 257 T CB -0.076 68.898 68.868 0.176 0.000 0.865 257 T HN 0.309 nan 8.240 nan 0.000 0.435 258 E N 0.929 121.111 120.200 -0.031 0.000 2.152 258 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 258 E C 2.297 178.874 176.600 -0.038 0.000 0.983 258 E CA 0.821 57.208 56.400 -0.022 0.000 0.818 258 E CB -0.050 29.635 29.700 -0.025 0.000 0.758 258 E HN 0.454 nan 8.360 nan 0.000 0.467 259 R N -0.569 119.881 120.500 -0.085 0.000 2.254 259 R HA 0.132 4.472 4.340 -0.000 0.000 0.193 259 R C 1.778 178.015 176.300 -0.105 0.000 0.929 259 R CA 0.152 56.205 56.100 -0.079 0.000 1.038 259 R CB 0.347 30.593 30.300 -0.090 0.000 1.009 259 R HN 0.024 nan 8.270 nan 0.000 0.512 260 L N -1.992 119.123 121.223 -0.180 0.000 2.666 260 L HA 0.203 4.543 4.340 -0.000 0.000 0.184 260 L C 1.232 178.065 176.870 -0.063 0.000 1.092 260 L CA 0.907 55.634 54.840 -0.189 0.000 0.857 260 L CB -0.258 41.595 42.059 -0.344 0.000 1.281 260 L HN -0.119 nan 8.230 nan 0.000 0.489 261 Y N 0.240 120.555 120.300 0.026 0.000 2.242 261 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 261 Y C 2.522 178.428 175.900 0.010 0.000 1.137 261 Y CA 1.240 59.362 58.100 0.037 0.000 1.181 261 Y CB -0.840 37.667 38.460 0.077 0.000 0.989 261 Y HN 0.122 nan 8.280 nan 0.000 0.527 262 I N -0.945 119.702 120.570 0.128 0.000 2.394 262 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 262 I C 1.196 177.318 176.117 0.009 0.000 1.136 262 I CA 1.337 62.674 61.300 0.063 0.000 1.425 262 I CB -0.312 37.716 38.000 0.047 0.000 1.079 262 I HN 0.295 nan 8.210 nan 0.000 0.425 263 G N -1.084 107.700 108.800 -0.027 0.000 2.320 263 G HA2 0.484 4.443 3.960 -0.000 0.000 0.297 263 G HA3 0.484 4.443 3.960 -0.000 0.000 0.297 263 G C -0.981 173.763 174.900 -0.260 0.000 1.344 263 G CA -0.177 44.840 45.100 -0.139 0.000 0.851 263 G HN 0.416 nan 8.290 nan 0.000 0.567 264 G N -0.902 107.464 108.800 -0.723 0.000 2.320 264 G HA2 0.702 4.661 3.960 -0.000 0.000 0.297 264 G HA3 0.702 4.661 3.960 -0.000 0.000 0.297 264 G C -3.470 170.761 174.900 -1.115 0.000 1.344 264 G CA 0.116 44.721 45.100 -0.825 0.000 0.851 264 G HN 0.802 nan 8.290 nan 0.000 0.567 265 P HA 0.495 nan 4.420 nan 0.000 0.274 265 P C -0.596 176.605 177.300 -0.165 0.000 1.231 265 P CA -0.214 62.748 63.100 -0.230 0.000 0.790 265 P CB 1.219 32.934 31.700 0.025 0.000 0.951 266 L N 2.029 123.206 121.223 -0.077 0.000 2.305 266 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 266 L C 0.395 177.270 176.870 0.010 0.000 1.013 266 L CA -0.233 54.592 54.840 -0.025 0.000 0.819 266 L CB 1.597 43.688 42.059 0.054 0.000 1.227 266 L HN 0.259 nan 8.230 nan 0.000 0.417 267 T N 1.482 116.017 114.554 -0.032 0.000 2.807 267 T HA 0.321 4.671 4.350 -0.000 0.000 0.279 267 T C -0.119 174.556 174.700 -0.042 0.000 0.993 267 T CA -0.835 61.248 62.100 -0.027 0.000 0.970 267 T CB 1.415 70.253 68.868 -0.050 0.000 0.950 267 T HN 0.641 nan 8.240 nan 0.000 0.441 268 N N 0.929 119.623 118.700 -0.011 0.000 2.327 268 N HA 0.084 4.824 4.740 -0.000 0.000 0.257 268 N C 1.445 176.939 175.510 -0.026 0.000 1.281 268 N CA -0.240 52.802 53.050 -0.013 0.000 0.942 268 N CB 0.133 38.624 38.487 0.006 0.000 1.199 268 N HN 0.462 nan 8.380 nan 0.000 0.532 269 S N -1.205 114.488 115.700 -0.011 0.000 2.469 269 S HA -0.097 4.373 4.470 -0.000 0.000 0.238 269 S C 0.936 175.531 174.600 -0.008 0.000 0.998 269 S CA 0.679 58.877 58.200 -0.004 0.000 0.957 269 S CB -0.429 62.783 63.200 0.019 0.000 0.764 269 S HN 0.634 nan 8.310 nan 0.000 0.514 270 K N 0.623 121.019 120.400 -0.007 0.000 2.417 270 K HA 0.282 4.601 4.320 -0.000 0.000 0.196 270 K C 1.194 177.787 176.600 -0.011 0.000 1.023 270 K CA 0.326 56.609 56.287 -0.007 0.000 1.122 270 K CB -0.084 32.416 32.500 -0.000 0.000 0.850 270 K HN 0.524 nan 8.250 nan 0.000 0.521 271 G N 1.871 110.660 108.800 -0.019 0.000 2.162 271 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.260 271 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.260 271 G C -0.215 174.681 174.900 -0.006 0.000 0.976 271 G CA 0.124 45.211 45.100 -0.021 0.000 0.655 271 G HN 0.389 nan 8.290 nan 0.000 0.533 272 Q N -0.106 119.695 119.800 0.003 0.000 2.235 272 Q HA 0.441 4.780 4.340 -0.000 0.000 0.250 272 Q C 0.070 176.087 176.000 0.029 0.000 0.909 272 Q CA -0.803 55.010 55.803 0.017 0.000 0.910 272 Q CB 0.951 29.702 28.738 0.020 0.000 1.223 272 Q HN 0.215 nan 8.270 nan 0.000 0.432 273 N N 0.955 119.680 118.700 0.041 0.000 2.420 273 N HA 0.018 4.758 4.740 -0.000 0.000 0.262 273 N C -0.358 175.207 175.510 0.091 0.000 1.144 273 N CA -0.065 53.021 53.050 0.060 0.000 0.952 273 N CB 0.541 39.066 38.487 0.062 0.000 1.081 273 N HN 0.606 nan 8.380 nan 0.000 0.480 274 C N 2.187 121.560 119.300 0.121 0.000 2.590 274 C HA 0.530 4.990 4.460 -0.000 0.000 0.272 274 C C 1.308 176.482 174.990 0.308 0.000 1.338 274 C CA 0.659 59.805 59.018 0.213 0.000 1.746 274 C CB -1.325 26.566 27.740 0.251 0.000 2.020 274 C HN 0.908 nan 8.230 nan 0.000 0.531 275 G N -1.597 107.316 108.800 0.188 0.000 2.373 275 G HA2 0.288 4.248 3.960 -0.000 0.000 0.250 275 G HA3 0.288 4.248 3.960 -0.000 0.000 0.250 275 G C -2.114 172.831 174.900 0.076 0.000 1.304 275 G CA -0.404 44.762 45.100 0.110 0.000 0.948 275 G HN 0.039 nan 8.290 nan 0.000 0.474 276 Y N 0.629 120.822 120.300 -0.178 0.000 2.470 276 Y HA 0.735 5.285 4.550 -0.000 0.000 0.341 276 Y C -0.032 175.736 175.900 -0.220 0.000 1.021 276 Y CA -0.819 57.190 58.100 -0.152 0.000 1.025 276 Y CB 1.980 40.362 38.460 -0.130 0.000 1.266 276 Y HN 0.706 nan 8.280 nan 0.000 0.448 277 R N 4.722 124.958 120.500 -0.441 0.000 2.407 277 R HA 0.554 4.893 4.340 -0.000 0.000 0.303 277 R C -0.745 175.354 176.300 -0.334 0.000 0.981 277 R CA -0.565 55.270 56.100 -0.441 0.000 0.905 277 R CB 0.856 30.963 30.300 -0.322 0.000 1.099 277 R HN 0.901 nan 8.270 nan 0.000 0.459 278 R N 3.382 123.671 120.500 -0.352 0.000 2.690 278 R HA 0.219 4.559 4.340 -0.000 0.000 0.419 278 R C -0.602 175.554 176.300 -0.239 0.000 1.090 278 R CA -0.365 55.619 56.100 -0.194 0.000 1.064 278 R CB 0.392 30.626 30.300 -0.110 0.000 1.391 278 R HN 0.778 nan 8.270 nan 0.000 0.586 279 C N -2.052 117.067 119.300 -0.302 0.000 3.321 279 C HA 0.617 5.077 4.460 -0.000 0.000 0.363 279 C C -0.245 174.681 174.990 -0.105 0.000 1.705 279 C CA -1.553 57.333 59.018 -0.221 0.000 1.298 279 C CB 1.169 28.714 27.740 -0.325 0.000 2.086 279 C HN 0.369 nan 8.230 nan 0.000 0.438 280 R N 1.247 121.734 120.500 -0.022 0.000 2.538 280 R HA 0.449 4.789 4.340 -0.000 0.000 0.282 280 R C 0.129 176.482 176.300 0.089 0.000 1.009 280 R CA 0.998 57.136 56.100 0.063 0.000 1.063 280 R CB -0.193 30.185 30.300 0.129 0.000 0.945 280 R HN 1.198 nan 8.270 nan 0.000 0.414 281 A N 3.670 126.558 122.820 0.113 0.000 2.409 281 A HA 0.219 4.539 4.320 -0.000 0.000 0.262 281 A C 0.970 178.652 177.584 0.163 0.000 1.113 281 A CA 0.100 52.225 52.037 0.147 0.000 0.790 281 A CB 0.388 19.486 19.000 0.164 0.000 1.046 281 A HN 1.005 nan 8.150 nan 0.000 0.496 282 S N 2.059 117.868 115.700 0.181 0.000 2.489 282 S HA 0.085 4.555 4.470 -0.000 0.000 0.228 282 S C 1.038 175.735 174.600 0.161 0.000 0.995 282 S CA 0.714 59.016 58.200 0.171 0.000 0.934 282 S CB 0.101 63.409 63.200 0.179 0.000 0.771 282 S HN 1.290 nan 8.310 nan 0.000 0.522 283 G N 1.827 110.743 108.800 0.194 0.000 4.757 283 G HA2 0.530 4.489 3.960 -0.000 0.000 0.303 283 G HA3 0.530 4.489 3.960 -0.000 0.000 0.303 283 G C -0.262 174.763 174.900 0.209 0.000 1.318 283 G CA -0.154 45.065 45.100 0.198 0.000 1.020 283 G HN 0.556 nan 8.290 nan 0.000 0.589 284 V N -2.250 117.772 119.914 0.180 0.000 3.126 284 V HA 0.605 4.725 4.120 -0.000 0.000 0.314 284 V C 1.300 177.474 176.094 0.134 0.000 1.138 284 V CA -0.948 61.477 62.300 0.207 0.000 1.034 284 V CB 1.722 33.741 31.823 0.327 0.000 1.075 284 V HN 0.082 nan 8.190 nan 0.000 0.442 285 L N 2.222 123.537 121.223 0.155 0.000 2.131 285 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 285 L C 2.259 179.137 176.870 0.014 0.000 1.092 285 L CA 3.053 57.961 54.840 0.114 0.000 0.759 285 L CB -0.686 41.468 42.059 0.159 0.000 0.903 285 L HN 1.087 nan 8.230 nan 0.000 0.435 286 T N -6.045 108.436 114.554 -0.121 0.000 3.129 286 T HA 0.017 4.367 4.350 -0.000 0.000 0.251 286 T C 1.580 176.216 174.700 -0.108 0.000 1.117 286 T CA 0.675 62.652 62.100 -0.205 0.000 1.034 286 T CB -0.619 67.956 68.868 -0.490 0.000 0.968 286 T HN 0.238 nan 8.240 nan 0.000 0.526 287 T N 2.081 116.607 114.554 -0.046 0.000 2.635 287 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 287 T C 2.208 176.925 174.700 0.028 0.000 1.040 287 T CA 1.838 63.950 62.100 0.020 0.000 1.156 287 T CB -0.659 68.246 68.868 0.061 0.000 0.863 287 T HN 0.530 nan 8.240 nan 0.000 0.430 288 S N -0.308 115.385 115.700 -0.011 0.000 2.348 288 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 288 S C 2.451 177.065 174.600 0.023 0.000 1.033 288 S CA 1.433 59.618 58.200 -0.025 0.000 1.010 288 S CB -0.953 62.133 63.200 -0.191 0.000 0.891 288 S HN 0.670 nan 8.310 nan 0.000 0.442 289 C N 1.284 120.573 119.300 -0.018 0.000 2.432 289 C HA 0.084 4.543 4.460 -0.000 0.000 0.277 289 C C 2.830 177.863 174.990 0.072 0.000 1.249 289 C CA 1.119 60.143 59.018 0.011 0.000 1.725 289 C CB -1.817 25.899 27.740 -0.039 0.000 2.028 289 C HN 0.719 nan 8.230 nan 0.000 0.477 290 G N 0.538 109.390 108.800 0.087 0.000 2.446 290 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 290 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 290 G C 1.513 176.495 174.900 0.138 0.000 1.168 290 G CA 1.164 46.327 45.100 0.105 0.000 0.771 290 G HN 0.591 nan 8.290 nan 0.000 0.551 291 N N 0.339 119.124 118.700 0.141 0.000 2.120 291 N HA -0.073 4.666 4.740 -0.000 0.000 0.188 291 N C 2.417 177.965 175.510 0.064 0.000 1.024 291 N CA 1.604 54.744 53.050 0.151 0.000 0.852 291 N CB -0.761 37.724 38.487 -0.003 0.000 1.003 291 N HN 0.255 nan 8.380 nan 0.000 0.424 292 T N 1.793 116.397 114.554 0.082 0.000 2.708 292 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 292 T C 2.149 176.927 174.700 0.131 0.000 1.037 292 T CA 0.713 62.880 62.100 0.111 0.000 1.146 292 T CB -0.355 68.644 68.868 0.219 0.000 0.865 292 T HN 0.120 nan 8.240 nan 0.000 0.435 293 L N 0.628 121.906 121.223 0.093 0.000 2.012 293 L HA -0.153 4.186 4.340 -0.000 0.000 0.210 293 L C 2.956 179.920 176.870 0.156 0.000 1.073 293 L CA 1.349 56.235 54.840 0.078 0.000 0.748 293 L CB -1.041 41.024 42.059 0.010 0.000 0.891 293 L HN 0.292 nan 8.230 nan 0.000 0.431 294 T N -1.442 113.223 114.554 0.184 0.000 2.777 294 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 294 T C 2.019 176.914 174.700 0.325 0.000 1.040 294 T CA 1.443 63.685 62.100 0.237 0.000 1.141 294 T CB -0.450 68.588 68.868 0.284 0.000 0.868 294 T HN 0.464 nan 8.240 nan 0.000 0.444 295 C N 0.689 120.235 119.300 0.410 0.000 2.413 295 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 295 C C 2.386 177.523 174.990 0.246 0.000 1.236 295 C CA 0.685 59.926 59.018 0.371 0.000 1.735 295 C CB -1.428 26.394 27.740 0.137 0.000 2.031 295 C HN 0.657 nan 8.230 nan 0.000 0.474 296 Y N 1.020 121.377 120.300 0.095 0.000 2.128 296 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 296 Y C 2.180 178.094 175.900 0.025 0.000 1.154 296 Y CA 2.200 60.333 58.100 0.055 0.000 1.149 296 Y CB -0.605 37.872 38.460 0.028 0.000 0.976 296 Y HN 0.352 nan 8.280 nan 0.000 0.505 297 L N 1.034 122.318 121.223 0.102 0.000 1.994 297 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 297 L C 2.136 178.912 176.870 -0.157 0.000 1.071 297 L CA 2.050 56.838 54.840 -0.088 0.000 0.745 297 L CB -0.969 41.019 42.059 -0.118 0.000 0.892 297 L HN 0.162 nan 8.230 nan 0.000 0.431 298 K N -0.485 119.896 120.400 -0.032 0.000 2.057 298 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 298 K C 2.076 178.686 176.600 0.017 0.000 1.049 298 K CA 1.389 57.676 56.287 0.001 0.000 0.931 298 K CB -0.427 32.161 32.500 0.146 0.000 0.714 298 K HN 0.498 nan 8.250 nan 0.000 0.440 299 A N 1.002 123.822 122.820 -0.001 0.000 1.898 299 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 299 A C 2.216 179.806 177.584 0.009 0.000 1.181 299 A CA 1.679 53.731 52.037 0.025 0.000 0.620 299 A CB -0.476 18.610 19.000 0.145 0.000 0.819 299 A HN 0.158 nan 8.150 nan 0.000 0.442 300 S N -0.017 115.582 115.700 -0.168 0.000 2.356 300 S HA -0.067 4.402 4.470 -0.000 0.000 0.223 300 S C 2.318 176.856 174.600 -0.103 0.000 1.032 300 S CA 1.274 59.339 58.200 -0.225 0.000 1.005 300 S CB -0.471 62.440 63.200 -0.481 0.000 0.867 300 S HN 0.792 nan 8.310 nan 0.000 0.449 301 A N 1.444 124.218 122.820 -0.078 0.000 1.930 301 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 301 A C 2.335 179.977 177.584 0.097 0.000 1.175 301 A CA 1.625 53.683 52.037 0.035 0.000 0.627 301 A CB -1.010 18.012 19.000 0.036 0.000 0.815 301 A HN 0.510 nan 8.150 nan 0.000 0.443 302 A N -0.995 121.876 122.820 0.086 0.000 1.933 302 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 302 A C 2.366 179.945 177.584 -0.009 0.000 1.175 302 A CA 1.616 53.561 52.037 -0.154 0.000 0.628 302 A CB -1.440 17.078 19.000 -0.803 0.000 0.814 302 A HN 0.879 nan 8.150 nan 0.000 0.444 303 c N 0.002 118.709 118.600 0.179 0.000 2.413 303 c HA -0.135 4.435 4.570 -0.000 0.000 0.276 303 c C 2.853 176.958 174.090 0.025 0.000 1.248 303 c CA 1.511 57.981 56.329 0.235 0.000 1.742 303 c CB -1.317 41.283 42.510 0.149 0.000 2.017 303 c HN 0.640 nan 8.230 nan 0.000 0.481 304 R N 0.667 121.086 120.500 -0.136 0.000 2.075 304 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 304 R C 2.568 178.584 176.300 -0.475 0.000 1.126 304 R CA 1.492 57.361 56.100 -0.386 0.000 0.963 304 R CB -0.619 29.287 30.300 -0.656 0.000 0.858 304 R HN 0.620 nan 8.270 nan 0.000 0.435 305 A N 1.427 124.040 122.820 -0.344 0.000 1.908 305 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 305 A C 2.242 179.819 177.584 -0.012 0.000 1.181 305 A CA 1.787 53.781 52.037 -0.072 0.000 0.627 305 A CB -0.489 18.517 19.000 0.009 0.000 0.818 305 A HN 0.392 nan 8.150 nan 0.000 0.445 306 A N -1.459 121.371 122.820 0.017 0.000 2.238 306 A HA 0.254 4.574 4.320 -0.000 0.000 0.208 306 A C 0.976 178.587 177.584 0.044 0.000 1.177 306 A CA 0.780 52.855 52.037 0.063 0.000 0.804 306 A CB -0.437 18.663 19.000 0.167 0.000 0.823 306 A HN 0.502 nan 8.150 nan 0.000 0.482 307 K N -0.753 119.656 120.400 0.015 0.000 3.071 307 K HA -0.156 4.163 4.320 -0.000 0.000 0.265 307 K C -0.705 175.908 176.600 0.022 0.000 1.060 307 K CA 0.395 56.688 56.287 0.010 0.000 0.767 307 K CB -2.026 30.485 32.500 0.018 0.000 1.241 307 K HN 0.541 nan 8.250 nan 0.000 0.486 308 L N 1.169 122.416 121.223 0.040 0.000 2.453 308 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 308 L C 1.083 177.964 176.870 0.018 0.000 1.182 308 L CA 0.309 55.175 54.840 0.043 0.000 0.858 308 L CB 0.460 42.566 42.059 0.078 0.000 1.120 308 L HN 0.264 nan 8.230 nan 0.000 0.474 309 Q N 3.817 123.622 119.800 0.008 0.000 2.322 309 Q HA 0.054 4.394 4.340 -0.000 0.000 0.256 309 Q C -0.854 175.135 176.000 -0.019 0.000 0.960 309 Q CA -0.511 55.288 55.803 -0.006 0.000 0.934 309 Q CB 0.562 29.294 28.738 -0.010 0.000 1.200 309 Q HN 0.518 nan 8.270 nan 0.000 0.435 310 D N 2.324 122.714 120.400 -0.018 0.000 2.737 310 D HA -0.162 4.478 4.640 -0.000 0.000 0.238 310 D C -0.440 175.841 176.300 -0.032 0.000 1.157 310 D CA 0.808 54.793 54.000 -0.025 0.000 0.694 310 D CB -1.729 39.047 40.800 -0.039 0.000 1.021 310 D HN 0.635 nan 8.370 nan 0.000 0.420 311 c N -0.373 118.216 118.600 -0.018 0.000 2.499 311 c HA 0.661 5.231 4.570 -0.000 0.000 0.386 311 c C 0.799 174.879 174.090 -0.016 0.000 1.293 311 c CA -0.511 55.803 56.329 -0.025 0.000 1.884 311 c CB 0.778 43.284 42.510 -0.007 0.000 2.509 311 c HN 0.367 nan 8.230 nan 0.000 0.566 312 T N 5.577 120.115 114.554 -0.026 0.000 2.792 312 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 312 T C -0.347 174.374 174.700 0.035 0.000 0.990 312 T CA -0.088 62.029 62.100 0.028 0.000 0.960 312 T CB 1.250 70.116 68.868 -0.003 0.000 0.939 312 T HN 0.787 nan 8.240 nan 0.000 0.439 313 M N 3.327 122.990 119.600 0.106 0.000 2.423 313 M HA 0.664 5.144 4.480 -0.000 0.000 0.335 313 M C -1.286 175.136 176.300 0.203 0.000 1.177 313 M CA -0.968 54.389 55.300 0.095 0.000 1.038 313 M CB 1.326 33.986 32.600 0.101 0.000 1.641 313 M HN 0.449 nan 8.290 nan 0.000 0.455 314 L N 4.276 125.581 121.223 0.138 0.000 2.376 314 L HA 0.780 5.119 4.340 -0.000 0.000 0.275 314 L C -1.756 175.128 176.870 0.024 0.000 0.987 314 L CA -0.436 54.481 54.840 0.129 0.000 0.828 314 L CB 1.674 43.839 42.059 0.177 0.000 1.249 314 L HN 0.493 nan 8.230 nan 0.000 0.409 315 V N 4.413 124.318 119.914 -0.015 0.000 2.588 315 V HA 0.610 4.730 4.120 -0.000 0.000 0.304 315 V C -0.817 175.123 176.094 -0.257 0.000 1.042 315 V CA -0.622 61.649 62.300 -0.048 0.000 0.877 315 V CB 2.036 33.925 31.823 0.110 0.000 0.996 315 V HN 0.818 nan 8.190 nan 0.000 0.425 316 N N 3.249 121.742 118.700 -0.345 0.000 2.581 316 N HA 0.613 5.352 4.740 -0.000 0.000 0.279 316 N C 0.474 175.862 175.510 -0.203 0.000 1.124 316 N CA 0.494 53.124 53.050 -0.699 0.000 0.833 316 N CB 1.826 39.687 38.487 -1.043 0.000 1.338 316 N HN 1.089 nan 8.380 nan 0.000 0.533 317 G N 2.443 111.279 108.800 0.059 0.000 2.622 317 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.307 317 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.307 317 G C 0.509 175.259 174.900 -0.250 0.000 1.226 317 G CA 0.819 45.922 45.100 0.005 0.000 0.997 317 G HN 0.651 nan 8.290 nan 0.000 0.551 318 D N 1.204 121.380 120.400 -0.373 0.000 2.340 318 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 318 D C 0.391 176.567 176.300 -0.206 0.000 1.039 318 D CA 0.863 54.486 54.000 -0.629 0.000 0.866 318 D CB -0.077 40.340 40.800 -0.638 0.000 0.913 318 D HN 0.414 nan 8.370 nan 0.000 0.523 319 D N 0.598 120.926 120.400 -0.119 0.000 2.280 319 D HA 0.313 4.953 4.640 -0.000 0.000 0.243 319 D C -1.084 175.196 176.300 -0.033 0.000 1.129 319 D CA -0.580 53.392 54.000 -0.046 0.000 0.848 319 D CB 1.144 41.909 40.800 -0.058 0.000 1.107 319 D HN 0.044 nan 8.370 nan 0.000 0.471 320 L N 5.200 126.444 121.223 0.035 0.000 2.410 320 L HA 0.524 4.864 4.340 -0.000 0.000 0.270 320 L C -1.719 175.155 176.870 0.006 0.000 0.983 320 L CA -0.733 54.138 54.840 0.050 0.000 0.822 320 L CB 1.853 44.010 42.059 0.164 0.000 1.285 320 L HN 0.163 nan 8.230 nan 0.000 0.409 321 V N 5.694 125.571 119.914 -0.062 0.000 2.823 321 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 321 V C -1.493 174.446 176.094 -0.258 0.000 1.072 321 V CA -0.387 61.815 62.300 -0.163 0.000 0.937 321 V CB 2.477 34.239 31.823 -0.103 0.000 1.013 321 V HN 0.582 nan 8.190 nan 0.000 0.430 322 V N 7.260 126.852 119.914 -0.537 0.000 2.577 322 V HA 0.575 4.694 4.120 -0.000 0.000 0.303 322 V C -0.456 175.385 176.094 -0.423 0.000 1.042 322 V CA -0.397 61.558 62.300 -0.575 0.000 0.872 322 V CB 1.716 32.895 31.823 -1.074 0.000 0.998 322 V HN 0.754 nan 8.190 nan 0.000 0.423 323 I N 5.101 125.557 120.570 -0.191 0.000 2.433 323 I HA 0.733 4.902 4.170 -0.000 0.000 0.292 323 I C -0.035 176.016 176.117 -0.109 0.000 1.001 323 I CA -0.297 60.950 61.300 -0.090 0.000 1.119 323 I CB 1.684 39.684 38.000 0.000 0.000 1.289 323 I HN 0.902 nan 8.210 nan 0.000 0.438 324 C N 2.519 121.752 119.300 -0.111 0.000 3.335 324 C HA 0.565 5.025 4.460 -0.000 0.000 0.356 324 C C -0.689 174.225 174.990 -0.127 0.000 1.570 324 C CA -0.937 58.027 59.018 -0.090 0.000 1.271 324 C CB 1.760 29.486 27.740 -0.024 0.000 1.873 324 C HN 0.618 nan 8.230 nan 0.000 0.439 325 E N 1.663 121.809 120.200 -0.089 0.000 2.289 325 E HA 0.310 4.660 4.350 -0.000 0.000 0.278 325 E C 0.045 176.621 176.600 -0.038 0.000 1.032 325 E CA 0.422 56.770 56.400 -0.087 0.000 0.854 325 E CB 1.700 31.360 29.700 -0.066 0.000 1.046 325 E HN 0.701 nan 8.360 nan 0.000 0.409 326 S N 1.414 117.103 115.700 -0.018 0.000 2.564 326 S HA 0.278 4.748 4.470 -0.000 0.000 0.278 326 S C 0.476 175.091 174.600 0.024 0.000 1.333 326 S CA 0.064 58.298 58.200 0.057 0.000 1.048 326 S CB 0.630 63.915 63.200 0.141 0.000 0.900 326 S HN 0.538 nan 8.310 nan 0.000 0.505 327 A N 3.195 126.036 122.820 0.034 0.000 2.503 327 A HA 0.655 4.975 4.320 -0.000 0.000 0.263 327 A C 0.856 178.445 177.584 0.008 0.000 1.258 327 A CA 0.264 52.308 52.037 0.013 0.000 0.936 327 A CB -0.811 18.196 19.000 0.011 0.000 1.070 327 A HN 1.808 nan 8.150 nan 0.000 0.522 328 G N -1.391 107.417 108.800 0.013 0.000 2.539 328 G HA2 0.117 4.077 3.960 -0.000 0.000 0.686 328 G HA3 0.117 4.077 3.960 -0.000 0.000 0.686 328 G C 0.554 175.462 174.900 0.013 0.000 1.258 328 G CA 0.220 45.313 45.100 -0.013 0.000 0.846 328 G HN 1.057 nan 8.290 nan 0.000 0.647 329 T N -2.002 112.537 114.554 -0.026 0.000 2.708 329 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 329 T C 2.050 176.775 174.700 0.042 0.000 1.037 329 T CA 2.256 64.371 62.100 0.025 0.000 1.146 329 T CB -0.325 68.526 68.868 -0.029 0.000 0.865 329 T HN 0.659 nan 8.240 nan 0.000 0.435 330 Q N 0.695 120.503 119.800 0.013 0.000 2.084 330 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 330 Q C 2.462 178.470 176.000 0.013 0.000 0.978 330 Q CA 1.776 57.586 55.803 0.011 0.000 0.844 330 Q CB -0.198 28.541 28.738 0.002 0.000 0.898 330 Q HN 0.642 nan 8.270 nan 0.000 0.426 331 E N 0.706 120.914 120.200 0.014 0.000 2.106 331 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 331 E C 1.509 178.117 176.600 0.013 0.000 0.984 331 E CA 1.082 57.489 56.400 0.011 0.000 0.806 331 E CB -0.017 29.689 29.700 0.010 0.000 0.750 331 E HN 0.267 nan 8.360 nan 0.000 0.458 332 D N 0.069 120.489 120.400 0.034 0.000 2.117 332 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 332 D C 1.869 178.156 176.300 -0.022 0.000 0.982 332 D CA 1.409 55.425 54.000 0.027 0.000 0.828 332 D CB -0.341 40.526 40.800 0.112 0.000 0.967 332 D HN 0.189 nan 8.370 nan 0.000 0.464 333 A N 1.071 123.891 122.820 0.000 0.000 1.908 333 A HA -0.090 4.229 4.320 -0.000 0.000 0.218 333 A C 2.305 179.870 177.584 -0.033 0.000 1.181 333 A CA 2.355 54.378 52.037 -0.023 0.000 0.627 333 A CB -0.751 18.250 19.000 0.002 0.000 0.818 333 A HN 0.238 nan 8.150 nan 0.000 0.445 334 A N -0.749 122.061 122.820 -0.016 0.000 1.902 334 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 334 A C 2.443 180.018 177.584 -0.015 0.000 1.181 334 A CA 2.028 54.058 52.037 -0.012 0.000 0.623 334 A CB -0.886 18.112 19.000 -0.004 0.000 0.818 334 A HN 0.445 nan 8.150 nan 0.000 0.443 335 S N -0.443 115.244 115.700 -0.021 0.000 2.382 335 S HA -0.120 4.349 4.470 -0.000 0.000 0.228 335 S C 1.744 176.325 174.600 -0.030 0.000 1.027 335 S CA 1.492 59.684 58.200 -0.014 0.000 0.991 335 S CB -0.344 62.844 63.200 -0.020 0.000 0.823 335 S HN 0.376 nan 8.310 nan 0.000 0.469 336 L N 1.445 122.594 121.223 -0.124 0.000 2.141 336 L HA 0.050 4.390 4.340 -0.000 0.000 0.209 336 L C 2.429 179.280 176.870 -0.031 0.000 1.094 336 L CA 1.410 56.115 54.840 -0.225 0.000 0.763 336 L CB -0.458 41.354 42.059 -0.412 0.000 0.908 336 L HN 0.166 nan 8.230 nan 0.000 0.437 337 R N -1.163 119.328 120.500 -0.015 0.000 2.081 337 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 337 R C 2.131 178.451 176.300 0.034 0.000 1.131 337 R CA 1.417 57.528 56.100 0.019 0.000 0.960 337 R CB -0.567 29.734 30.300 0.002 0.000 0.856 337 R HN 0.233 nan 8.270 nan 0.000 0.436 338 V N 0.777 120.709 119.914 0.031 0.000 2.427 338 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 338 V C 1.958 178.071 176.094 0.032 0.000 1.051 338 V CA 1.607 63.920 62.300 0.021 0.000 1.048 338 V CB -0.608 31.228 31.823 0.021 0.000 0.666 338 V HN 0.207 nan 8.190 nan 0.000 0.456 339 F N 1.467 121.375 119.950 -0.071 0.000 2.134 339 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 339 F C 2.410 178.156 175.800 -0.089 0.000 1.097 339 F CA 2.200 60.157 58.000 -0.073 0.000 1.264 339 F CB -0.386 38.579 39.000 -0.058 0.000 1.001 339 F HN 0.094 nan 8.300 nan 0.000 0.479 340 T N 0.057 114.715 114.554 0.173 0.000 2.777 340 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 340 T C 1.679 176.371 174.700 -0.014 0.000 1.040 340 T CA 1.683 63.881 62.100 0.163 0.000 1.141 340 T CB -0.317 68.704 68.868 0.256 0.000 0.868 340 T HN 0.376 nan 8.240 nan 0.000 0.444 341 E N 1.040 121.211 120.200 -0.048 0.000 2.085 341 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 341 E C 2.497 178.967 176.600 -0.217 0.000 0.994 341 E CA 1.108 57.449 56.400 -0.099 0.000 0.801 341 E CB -0.198 29.458 29.700 -0.073 0.000 0.743 341 E HN 0.486 nan 8.360 nan 0.000 0.453 342 A N 0.961 123.590 122.820 -0.318 0.000 1.872 342 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 342 A C 2.142 179.281 177.584 -0.742 0.000 1.187 342 A CA 1.063 52.756 52.037 -0.574 0.000 0.614 342 A CB -0.258 18.434 19.000 -0.513 0.000 0.826 342 A HN 0.102 nan 8.150 nan 0.000 0.442 343 M N -0.165 119.121 119.600 -0.522 0.000 2.108 343 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 343 M C 2.220 178.442 176.300 -0.131 0.000 1.066 343 M CA 2.112 57.228 55.300 -0.308 0.000 1.107 343 M CB -1.963 30.389 32.600 -0.414 0.000 1.356 343 M HN 0.449 nan 8.290 nan 0.000 0.406 344 T N -0.141 114.346 114.554 -0.112 0.000 2.684 344 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 344 T C 1.997 176.642 174.700 -0.092 0.000 1.036 344 T CA 1.358 63.426 62.100 -0.053 0.000 1.148 344 T CB -0.269 68.576 68.868 -0.039 0.000 0.863 344 T HN 0.344 nan 8.240 nan 0.000 0.436 345 R N -0.220 120.159 120.500 -0.202 0.000 2.117 345 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 345 R C 1.743 177.987 176.300 -0.093 0.000 1.143 345 R CA 1.396 57.374 56.100 -0.202 0.000 0.968 345 R CB -0.261 29.840 30.300 -0.331 0.000 0.863 345 R HN 0.435 nan 8.270 nan 0.000 0.444 346 Y N -0.299 119.949 120.300 -0.087 0.000 2.502 346 Y HA 0.120 4.670 4.550 -0.000 0.000 0.295 346 Y C 0.838 176.692 175.900 -0.077 0.000 1.193 346 Y CA -0.133 57.906 58.100 -0.103 0.000 1.295 346 Y CB -0.141 38.280 38.460 -0.065 0.000 1.059 346 Y HN -0.061 nan 8.280 nan 0.000 0.514 347 S N 0.009 115.755 115.700 0.077 0.000 3.886 347 S HA -0.088 4.382 4.470 -0.000 0.000 0.398 347 S C -0.016 174.605 174.600 0.035 0.000 0.931 347 S CA 0.467 58.696 58.200 0.048 0.000 1.217 347 S CB -1.389 61.828 63.200 0.028 0.000 0.874 347 S HN 0.670 nan 8.310 nan 0.000 0.521 348 A N 2.063 124.926 122.820 0.071 0.000 3.453 348 A HA 0.563 4.883 4.320 -0.000 0.000 0.262 348 A C -2.349 175.361 177.584 0.210 0.000 1.026 348 A CA -0.799 51.309 52.037 0.118 0.000 0.938 348 A CB 0.873 19.971 19.000 0.163 0.000 1.246 348 A HN 0.411 nan 8.150 nan 0.000 0.546 349 P HA 0.277 nan 4.420 nan 0.000 0.272 349 P C -2.878 174.497 177.300 0.125 0.000 1.230 349 P CA -0.911 62.256 63.100 0.111 0.000 0.788 349 P CB 0.470 32.166 31.700 -0.006 0.000 0.949 350 P HA 0.135 nan 4.420 nan 0.000 0.281 350 P C 0.555 177.797 177.300 -0.098 0.000 1.249 350 P CA 0.014 63.052 63.100 -0.104 0.000 0.810 350 P CB 1.016 32.665 31.700 -0.085 0.000 1.008 351 G N 1.847 110.569 108.800 -0.130 0.000 2.620 351 G HA2 0.028 3.988 3.960 -0.000 0.000 0.200 351 G HA3 0.028 3.988 3.960 -0.000 0.000 0.200 351 G C -0.321 174.529 174.900 -0.084 0.000 1.710 351 G CA 0.058 45.110 45.100 -0.080 0.000 0.919 351 G HN 0.439 nan 8.290 nan 0.000 0.455 352 D N 2.402 122.752 120.400 -0.083 0.000 2.425 352 D HA 0.305 4.945 4.640 -0.000 0.000 0.247 352 D C -1.942 174.304 176.300 -0.089 0.000 1.147 352 D CA -0.897 53.063 54.000 -0.067 0.000 0.879 352 D CB 1.143 41.913 40.800 -0.049 0.000 1.179 352 D HN 0.033 nan 8.370 nan 0.000 0.456 353 P HA 0.160 nan 4.420 nan 0.000 0.271 353 P C -2.464 174.821 177.300 -0.024 0.000 1.218 353 P CA -1.157 61.921 63.100 -0.036 0.000 0.780 353 P CB -0.306 31.386 31.700 -0.013 0.000 0.901 354 P HA 0.102 nan 4.420 nan 0.000 0.271 354 P C -0.798 176.474 177.300 -0.048 0.000 1.216 354 P CA 0.113 63.232 63.100 0.032 0.000 0.776 354 P CB 0.595 32.348 31.700 0.088 0.000 0.881 355 Q N 2.363 122.156 119.800 -0.013 0.000 2.356 355 Q HA 0.628 4.968 4.340 -0.000 0.000 0.270 355 Q C -2.862 173.118 176.000 -0.032 0.000 1.058 355 Q CA -2.608 53.174 55.803 -0.035 0.000 0.802 355 Q CB 1.559 30.293 28.738 -0.006 0.000 1.303 355 Q HN 0.219 nan 8.270 nan 0.000 0.444 356 P HA 0.114 nan 4.420 nan 0.000 0.271 356 P C -0.880 176.270 177.300 -0.250 0.000 1.216 356 P CA 0.087 63.084 63.100 -0.170 0.000 0.771 356 P CB 0.720 32.314 31.700 -0.178 0.000 0.864 357 E N 1.992 122.010 120.200 -0.302 0.000 2.238 357 E HA 0.216 4.566 4.350 -0.000 0.000 0.267 357 E C -0.471 175.937 176.600 -0.321 0.000 0.887 357 E CA -0.408 55.861 56.400 -0.219 0.000 0.769 357 E CB 1.498 31.167 29.700 -0.051 0.000 1.187 357 E HN 0.436 nan 8.360 nan 0.000 0.416 358 Y N -0.280 120.157 120.300 0.228 0.000 2.481 358 Y HA 0.137 4.687 4.550 -0.000 0.000 0.247 358 Y C 0.397 176.537 175.900 0.399 0.000 1.151 358 Y CA -0.348 57.943 58.100 0.318 0.000 1.238 358 Y CB 0.944 39.502 38.460 0.163 0.000 1.179 358 Y HN 0.269 nan 8.280 nan 0.000 0.524 359 D N 0.487 121.039 120.400 0.254 0.000 2.440 359 D HA 0.110 4.750 4.640 -0.000 0.000 0.239 359 D C 0.844 176.947 176.300 -0.329 0.000 1.084 359 D CA -0.303 53.727 54.000 0.049 0.000 0.843 359 D CB 1.611 42.434 40.800 0.039 0.000 1.097 359 D HN 0.089 nan 8.370 nan 0.000 0.531 360 L N 4.420 125.129 121.223 -0.857 0.000 2.081 360 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 360 L C 1.583 178.113 176.870 -0.567 0.000 1.080 360 L CA 1.971 56.085 54.840 -1.210 0.000 0.754 360 L CB -0.361 40.751 42.059 -1.579 0.000 0.893 360 L HN 0.525 nan 8.230 nan 0.000 0.433 361 E N -0.799 119.190 120.200 -0.352 0.000 2.333 361 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 361 E C 1.885 178.393 176.600 -0.153 0.000 1.007 361 E CA 0.968 57.247 56.400 -0.202 0.000 0.845 361 E CB -0.164 29.470 29.700 -0.110 0.000 0.766 361 E HN 0.552 nan 8.360 nan 0.000 0.507 362 L N 0.724 121.855 121.223 -0.153 0.000 2.607 362 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 362 L C 0.637 177.450 176.870 -0.095 0.000 1.123 362 L CA -0.206 54.579 54.840 -0.093 0.000 0.890 362 L CB 0.347 42.375 42.059 -0.051 0.000 1.103 362 L HN 0.027 nan 8.230 nan 0.000 0.468 363 I N 0.508 120.991 120.570 -0.145 0.000 2.337 363 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 363 I C 0.055 176.116 176.117 -0.093 0.000 1.046 363 I CA 0.243 61.471 61.300 -0.119 0.000 1.324 363 I CB 1.238 39.132 38.000 -0.176 0.000 1.409 363 I HN -0.063 nan 8.210 nan 0.000 0.494 364 T N 5.391 119.913 114.554 -0.054 0.000 2.743 364 T HA 0.371 4.721 4.350 -0.000 0.000 0.292 364 T C -0.132 174.554 174.700 -0.023 0.000 0.972 364 T CA -0.519 61.560 62.100 -0.035 0.000 0.967 364 T CB 0.775 69.629 68.868 -0.024 0.000 0.926 364 T HN 0.722 nan 8.240 nan 0.000 0.459 365 S N 1.323 117.011 115.700 -0.020 0.000 2.547 365 S HA 0.406 4.875 4.470 -0.000 0.000 0.281 365 S C 0.230 174.834 174.600 0.007 0.000 1.118 365 S CA -0.751 57.441 58.200 -0.014 0.000 0.947 365 S CB 0.745 63.924 63.200 -0.035 0.000 1.053 365 S HN 0.859 nan 8.310 nan 0.000 0.482 366 C N 2.429 121.733 119.300 0.006 0.000 4.114 366 C HA -0.172 4.288 4.460 -0.000 0.000 0.300 366 C C 1.319 176.365 174.990 0.092 0.000 1.423 366 C CA 0.837 59.879 59.018 0.039 0.000 2.034 366 C CB -3.233 24.521 27.740 0.025 0.000 1.299 366 C HN 1.638 nan 8.230 nan 0.000 0.727 367 S N -1.410 114.330 115.700 0.066 0.000 3.445 367 S HA -0.196 4.274 4.470 -0.000 0.000 0.319 367 S C 0.243 174.884 174.600 0.069 0.000 1.209 367 S CA 1.239 59.477 58.200 0.063 0.000 0.934 367 S CB -0.841 62.410 63.200 0.084 0.000 0.999 367 S HN 1.016 nan 8.310 nan 0.000 0.582 368 S N 1.537 117.284 115.700 0.078 0.000 2.627 368 S HA 0.773 5.243 4.470 -0.000 0.000 0.283 368 S C -0.478 174.142 174.600 0.033 0.000 1.127 368 S CA -0.938 57.326 58.200 0.107 0.000 0.863 368 S CB 1.867 65.204 63.200 0.228 0.000 1.121 368 S HN 0.590 nan 8.310 nan 0.000 0.479 369 N N -0.705 118.002 118.700 0.012 0.000 2.525 369 N HA 0.449 5.189 4.740 -0.000 0.000 0.270 369 N C -1.499 173.948 175.510 -0.105 0.000 1.321 369 N CA -0.597 52.416 53.050 -0.062 0.000 0.797 369 N CB 1.042 39.481 38.487 -0.080 0.000 1.529 369 N HN 0.334 nan 8.380 nan 0.000 0.491 370 V N 0.498 120.318 119.914 -0.157 0.000 2.614 370 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 370 V C 0.544 176.518 176.094 -0.199 0.000 1.049 370 V CA 0.114 62.300 62.300 -0.190 0.000 1.038 370 V CB 0.850 32.547 31.823 -0.211 0.000 0.980 370 V HN 0.843 nan 8.190 nan 0.000 0.481 371 S N 3.083 118.596 115.700 -0.312 0.000 2.720 371 S HA 0.830 5.300 4.470 -0.000 0.000 0.287 371 S C -1.171 173.364 174.600 -0.108 0.000 1.168 371 S CA -0.512 57.547 58.200 -0.235 0.000 0.832 371 S CB 2.101 65.142 63.200 -0.266 0.000 1.166 371 S HN 0.417 nan 8.310 nan 0.000 0.493 372 V N 1.230 121.168 119.914 0.039 0.000 2.769 372 V HA 0.976 5.096 4.120 -0.000 0.000 0.312 372 V C 0.270 176.381 176.094 0.028 0.000 1.061 372 V CA -0.093 62.190 62.300 -0.029 0.000 0.931 372 V CB 1.116 32.796 31.823 -0.238 0.000 1.010 372 V HN 1.151 nan 8.190 nan 0.000 0.433 373 A N 2.525 125.217 122.820 -0.214 0.000 2.583 373 A HA 0.866 5.186 4.320 -0.000 0.000 0.299 373 A C -1.276 175.894 177.584 -0.690 0.000 1.258 373 A CA -0.589 51.164 52.037 -0.474 0.000 0.682 373 A CB 1.737 20.227 19.000 -0.851 0.000 1.332 373 A HN 0.841 nan 8.150 nan 0.000 0.485 374 H N 0.431 119.136 119.070 -0.609 0.000 2.637 374 H HA 0.382 4.938 4.556 -0.000 0.000 0.363 374 H C -1.106 173.866 175.328 -0.593 0.000 1.131 374 H CA -0.411 55.302 56.048 -0.558 0.000 1.183 374 H CB 1.864 31.283 29.762 -0.571 0.000 1.637 374 H HN 0.909 nan 8.280 nan 0.000 0.531 375 D N 0.920 121.223 120.400 -0.162 0.000 2.447 375 D HA 0.158 4.797 4.640 -0.000 0.000 0.265 375 D C 1.311 177.711 176.300 0.167 0.000 1.250 375 D CA -0.400 53.579 54.000 -0.034 0.000 1.046 375 D CB 0.415 41.200 40.800 -0.025 0.000 1.095 375 D HN 0.451 nan 8.370 nan 0.000 0.555 376 A N -0.268 122.649 122.820 0.162 0.000 1.972 376 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 376 A C 2.081 179.738 177.584 0.122 0.000 1.169 376 A CA 2.353 54.485 52.037 0.158 0.000 0.635 376 A CB -1.213 17.837 19.000 0.083 0.000 0.810 376 A HN 0.637 nan 8.150 nan 0.000 0.446 377 S N -1.866 113.889 115.700 0.092 0.000 2.515 377 S HA 0.310 4.780 4.470 -0.000 0.000 0.231 377 S C 1.501 176.147 174.600 0.077 0.000 0.987 377 S CA 1.297 59.535 58.200 0.064 0.000 0.936 377 S CB -0.326 62.901 63.200 0.044 0.000 0.766 377 S HN 1.961 nan 8.310 nan 0.000 0.528 378 G N 0.842 109.719 108.800 0.127 0.000 2.176 378 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 378 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 378 G C -0.036 174.973 174.900 0.181 0.000 0.986 378 G CA 0.111 45.289 45.100 0.130 0.000 0.643 378 G HN 0.698 nan 8.290 nan 0.000 0.522 379 K N 1.227 121.687 120.400 0.101 0.000 2.451 379 K HA 0.253 4.573 4.320 -0.000 0.000 0.280 379 K C 1.130 177.701 176.600 -0.048 0.000 1.020 379 K CA -0.375 55.937 56.287 0.040 0.000 1.008 379 K CB 0.239 32.736 32.500 -0.006 0.000 0.917 379 K HN 0.506 nan 8.250 nan 0.000 0.478 380 R N 2.977 123.385 120.500 -0.152 0.000 2.401 380 R HA 0.172 4.512 4.340 -0.000 0.000 0.299 380 R C -0.581 175.444 176.300 -0.459 0.000 1.064 380 R CA -0.507 55.263 56.100 -0.550 0.000 1.000 380 R CB 0.534 30.559 30.300 -0.458 0.000 0.973 380 R HN 0.365 nan 8.270 nan 0.000 0.438 381 V N 1.506 121.106 119.914 -0.523 0.000 3.078 381 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 381 V C -1.503 174.378 176.094 -0.355 0.000 1.138 381 V CA -1.208 60.870 62.300 -0.370 0.000 1.007 381 V CB 1.638 33.349 31.823 -0.187 0.000 1.045 381 V HN 0.728 nan 8.190 nan 0.000 0.432 382 Y N 2.629 122.921 120.300 -0.014 0.000 2.387 382 Y HA 0.846 5.395 4.550 -0.000 0.000 0.336 382 Y C -0.080 175.887 175.900 0.111 0.000 1.067 382 Y CA -0.293 57.814 58.100 0.011 0.000 1.114 382 Y CB 1.840 40.266 38.460 -0.057 0.000 1.208 382 Y HN 0.916 nan 8.280 nan 0.000 0.458 383 Y N 0.246 120.613 120.300 0.112 0.000 2.670 383 Y HA 0.709 5.258 4.550 -0.000 0.000 0.334 383 Y C -2.300 173.658 175.900 0.097 0.000 1.185 383 Y CA -1.759 56.384 58.100 0.072 0.000 1.053 383 Y CB 0.948 39.423 38.460 0.025 0.000 1.298 383 Y HN 0.474 nan 8.280 nan 0.000 0.459 384 L N 2.316 123.549 121.223 0.017 0.000 2.289 384 L HA 0.729 5.069 4.340 -0.000 0.000 0.285 384 L C -0.050 176.942 176.870 0.202 0.000 1.049 384 L CA 0.404 55.258 54.840 0.024 0.000 0.804 384 L CB 1.388 43.511 42.059 0.106 0.000 1.195 384 L HN 1.005 nan 8.230 nan 0.000 0.428 385 T N 4.468 119.107 114.554 0.142 0.000 2.716 385 T HA 0.869 5.219 4.350 -0.000 0.000 0.286 385 T C -1.145 173.679 174.700 0.207 0.000 1.052 385 T CA -0.604 61.686 62.100 0.317 0.000 1.024 385 T CB 1.156 70.184 68.868 0.266 0.000 1.349 385 T HN 0.844 nan 8.240 nan 0.000 0.525 386 R N 0.464 121.020 120.500 0.094 0.000 2.728 386 R HA 0.455 4.794 4.340 -0.000 0.000 0.274 386 R C -1.477 174.636 176.300 -0.313 0.000 1.030 386 R CA -0.985 55.044 56.100 -0.118 0.000 0.876 386 R CB 0.398 30.576 30.300 -0.204 0.000 1.259 386 R HN 0.538 nan 8.270 nan 0.000 0.468 387 D N 1.990 122.214 120.400 -0.292 0.000 2.487 387 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 387 D C -1.344 174.574 176.300 -0.637 0.000 1.154 387 D CA -1.045 52.735 54.000 -0.367 0.000 0.876 387 D CB 1.228 41.898 40.800 -0.216 0.000 1.161 387 D HN 0.374 nan 8.370 nan 0.000 0.478 388 P HA 0.010 nan 4.420 nan 0.000 0.255 388 P C 1.127 178.101 177.300 -0.544 0.000 1.248 388 P CA 0.101 62.531 63.100 -1.117 0.000 0.807 388 P CB 0.376 31.359 31.700 -1.195 0.000 1.150 389 T N -0.032 114.322 114.554 -0.334 0.000 2.652 389 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 389 T C 1.803 176.436 174.700 -0.113 0.000 1.039 389 T CA 2.340 64.341 62.100 -0.165 0.000 1.153 389 T CB -1.051 67.761 68.868 -0.094 0.000 0.863 389 T HN 0.188 nan 8.240 nan 0.000 0.428 390 T N 2.203 116.692 114.554 -0.109 0.000 2.737 390 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 390 T C -0.561 174.099 174.700 -0.067 0.000 1.038 390 T CA 1.172 63.238 62.100 -0.056 0.000 1.144 390 T CB -1.219 67.647 68.868 -0.004 0.000 0.866 390 T HN 0.329 nan 8.240 nan 0.000 0.434 391 P HA -0.034 nan 4.420 nan 0.000 0.216 391 P C 1.450 178.789 177.300 0.064 0.000 1.153 391 P CA 1.011 64.115 63.100 0.008 0.000 0.858 391 P CB -0.185 31.489 31.700 -0.042 0.000 0.789 392 L N -1.575 119.640 121.223 -0.014 0.000 2.131 392 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 392 L C 2.498 179.403 176.870 0.058 0.000 1.087 392 L CA 1.264 56.121 54.840 0.028 0.000 0.767 392 L CB -1.156 40.884 42.059 -0.032 0.000 0.917 392 L HN -0.065 nan 8.230 nan 0.000 0.441 393 A N 0.403 123.247 122.820 0.040 0.000 1.902 393 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 393 A C 2.393 180.050 177.584 0.122 0.000 1.181 393 A CA 1.532 53.615 52.037 0.076 0.000 0.623 393 A CB -0.454 18.568 19.000 0.037 0.000 0.818 393 A HN 0.311 nan 8.150 nan 0.000 0.443 394 R N -0.721 119.825 120.500 0.076 0.000 2.092 394 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 394 R C 2.454 178.910 176.300 0.261 0.000 1.119 394 R CA 1.035 57.200 56.100 0.108 0.000 0.970 394 R CB -0.398 29.914 30.300 0.021 0.000 0.864 394 R HN 0.515 nan 8.270 nan 0.000 0.440 395 A N 1.253 124.244 122.820 0.286 0.000 1.930 395 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 395 A C 2.348 180.141 177.584 0.348 0.000 1.175 395 A CA 1.587 53.897 52.037 0.455 0.000 0.627 395 A CB -0.528 18.767 19.000 0.492 0.000 0.815 395 A HN 0.379 nan 8.150 nan 0.000 0.443 396 A N -1.301 121.636 122.820 0.195 0.000 1.902 396 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 396 A C 2.104 179.808 177.584 0.200 0.000 1.181 396 A CA 1.383 53.499 52.037 0.131 0.000 0.623 396 A CB -0.860 18.201 19.000 0.102 0.000 0.818 396 A HN 0.816 nan 8.150 nan 0.000 0.443 397 W N 0.974 122.330 121.300 0.094 0.000 2.355 397 W HA -0.149 4.511 4.660 -0.000 0.000 0.309 397 W C 1.772 178.364 176.519 0.122 0.000 1.206 397 W CA 1.972 59.367 57.345 0.083 0.000 1.284 397 W CB -0.337 29.146 29.460 0.040 0.000 1.145 397 W HN 0.560 nan 8.180 nan 0.000 0.502 398 E N -0.934 119.538 120.200 0.453 0.000 2.274 398 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 398 E C 1.994 178.815 176.600 0.369 0.000 0.996 398 E CA 1.585 58.235 56.400 0.418 0.000 0.840 398 E CB -0.172 29.818 29.700 0.483 0.000 0.772 398 E HN 0.090 nan 8.360 nan 0.000 0.491 399 T N 0.514 115.263 114.554 0.325 0.000 2.777 399 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 399 T C 1.934 176.700 174.700 0.109 0.000 1.040 399 T CA 1.195 63.426 62.100 0.219 0.000 1.141 399 T CB -0.042 68.944 68.868 0.196 0.000 0.868 399 T HN 0.227 nan 8.240 nan 0.000 0.444 400 A N 0.720 123.564 122.820 0.040 0.000 2.021 400 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 400 A C 1.108 178.660 177.584 -0.052 0.000 1.163 400 A CA 0.561 52.561 52.037 -0.062 0.000 0.676 400 A CB 0.226 19.107 19.000 -0.199 0.000 0.818 400 A HN 0.141 nan 8.150 nan 0.000 0.453 401 R N -0.363 120.145 120.500 0.013 0.000 2.574 401 R HA 0.240 4.580 4.340 -0.000 0.000 0.288 401 R C -1.216 175.208 176.300 0.206 0.000 1.004 401 R CA -0.565 55.581 56.100 0.077 0.000 0.895 401 R CB 0.673 30.992 30.300 0.031 0.000 1.191 401 R HN 0.582 nan 8.270 nan 0.000 0.444 402 H N 2.270 121.402 119.070 0.104 0.000 2.886 402 H HA 0.156 4.712 4.556 -0.000 0.000 0.329 402 H C -0.627 174.766 175.328 0.108 0.000 1.044 402 H CA 0.706 56.816 56.048 0.104 0.000 1.456 402 H CB 0.779 30.580 29.762 0.065 0.000 1.464 402 H HN 0.627 nan 8.280 nan 0.000 0.573 403 T N 2.732 117.072 114.554 -0.358 0.000 2.900 403 T HA 0.243 4.593 4.350 -0.000 0.000 0.295 403 T C -1.835 172.606 174.700 -0.431 0.000 1.044 403 T CA -1.610 60.322 62.100 -0.280 0.000 0.995 403 T CB 2.104 70.947 68.868 -0.041 0.000 1.072 403 T HN 0.403 nan 8.240 nan 0.000 0.473 404 P HA -0.002 nan 4.420 nan 0.000 0.214 404 P C 0.562 177.724 177.300 -0.231 0.000 1.163 404 P CA 0.617 63.510 63.100 -0.344 0.000 0.883 404 P CB 0.029 31.571 31.700 -0.263 0.000 0.788 405 V N 1.279 121.090 119.914 -0.172 0.000 2.448 405 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 405 V C -0.526 175.483 176.094 -0.142 0.000 1.025 405 V CA -0.962 61.252 62.300 -0.143 0.000 0.859 405 V CB 0.892 32.645 31.823 -0.117 0.000 0.988 405 V HN 0.168 nan 8.190 nan 0.000 0.431 406 N N 4.451 123.039 118.700 -0.186 0.000 2.463 406 N HA 0.328 5.067 4.740 -0.000 0.000 0.270 406 N C 0.643 176.015 175.510 -0.230 0.000 1.205 406 N CA 0.102 53.031 53.050 -0.202 0.000 0.974 406 N CB 1.649 39.900 38.487 -0.393 0.000 1.197 406 N HN 0.556 nan 8.380 nan 0.000 0.504 407 S N -0.734 114.883 115.700 -0.138 0.000 2.506 407 S HA 0.004 4.474 4.470 -0.000 0.000 0.219 407 S C 1.432 176.003 174.600 -0.049 0.000 1.031 407 S CA -0.462 57.693 58.200 -0.075 0.000 0.911 407 S CB -0.711 62.495 63.200 0.010 0.000 0.812 407 S HN 0.793 nan 8.310 nan 0.000 0.497 408 W N 1.736 122.970 121.300 -0.110 0.000 2.363 408 W HA 0.045 4.704 4.660 -0.000 0.000 0.296 408 W C 1.482 177.910 176.519 -0.151 0.000 1.212 408 W CA 0.385 57.632 57.345 -0.164 0.000 1.260 408 W CB -0.840 28.282 29.460 -0.562 0.000 1.131 408 W HN 0.365 nan 8.180 nan 0.000 0.530 409 L N 2.857 123.510 121.223 -0.949 0.000 2.072 409 L HA 0.205 4.544 4.340 -0.000 0.000 0.205 409 L C 2.650 179.335 176.870 -0.308 0.000 1.079 409 L CA 2.756 57.120 54.840 -0.794 0.000 0.752 409 L CB -1.336 40.006 42.059 -1.194 0.000 0.906 409 L HN 0.030 nan 8.230 nan 0.000 0.436 410 G N -0.688 107.943 108.800 -0.283 0.000 2.440 410 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.218 410 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.218 410 G C 1.416 176.312 174.900 -0.006 0.000 1.154 410 G CA 1.111 46.116 45.100 -0.159 0.000 0.767 410 G HN 0.567 nan 8.290 nan 0.000 0.552 411 N N -0.002 118.762 118.700 0.107 0.000 2.142 411 N HA -0.010 4.730 4.740 -0.000 0.000 0.186 411 N C 2.172 177.833 175.510 0.253 0.000 1.023 411 N CA 0.695 53.939 53.050 0.323 0.000 0.852 411 N CB -0.132 38.609 38.487 0.424 0.000 0.998 411 N HN 0.296 nan 8.380 nan 0.000 0.424 412 I N 0.899 121.579 120.570 0.183 0.000 2.208 412 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 412 I C 1.938 178.109 176.117 0.089 0.000 1.097 412 I CA 1.136 62.523 61.300 0.145 0.000 1.363 412 I CB -0.225 37.926 38.000 0.253 0.000 1.051 412 I HN 0.176 nan 8.210 nan 0.000 0.413 413 I N -0.144 120.473 120.570 0.079 0.000 2.163 413 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 413 I C 2.502 178.711 176.117 0.152 0.000 1.081 413 I CA 1.278 62.645 61.300 0.112 0.000 1.353 413 I CB -0.232 37.797 38.000 0.047 0.000 1.054 413 I HN 0.213 nan 8.210 nan 0.000 0.407 414 M N -0.740 118.870 119.600 0.016 0.000 2.254 414 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 414 M C 1.091 177.201 176.300 -0.316 0.000 1.066 414 M CA 1.682 56.892 55.300 -0.150 0.000 1.123 414 M CB -0.683 31.689 32.600 -0.379 0.000 1.388 414 M HN 0.207 nan 8.290 nan 0.000 0.425 415 Y N -0.659 119.631 120.300 -0.017 0.000 2.720 415 Y HA 0.460 5.010 4.550 -0.000 0.000 0.268 415 Y C 1.824 177.474 175.900 -0.417 0.000 1.142 415 Y CA -0.356 57.621 58.100 -0.204 0.000 1.193 415 Y CB -0.884 37.397 38.460 -0.299 0.000 1.176 415 Y HN 0.147 nan 8.280 nan 0.000 0.542 416 A N 1.067 123.689 122.820 -0.329 0.000 1.948 416 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 416 A C -0.365 176.956 177.584 -0.437 0.000 1.177 416 A CA 1.643 53.458 52.037 -0.369 0.000 0.636 416 A CB -1.382 17.403 19.000 -0.360 0.000 0.815 416 A HN 0.253 nan 8.150 nan 0.000 0.449 417 P HA 0.024 nan 4.420 nan 0.000 0.233 417 P C 0.651 177.737 177.300 -0.357 0.000 1.167 417 P CA 1.164 64.019 63.100 -0.409 0.000 0.770 417 P CB -0.641 30.833 31.700 -0.376 0.000 0.837 418 T N -1.574 112.772 114.554 -0.346 0.000 2.918 418 T HA 0.148 4.498 4.350 -0.000 0.000 0.302 418 T C 1.324 175.643 174.700 -0.635 0.000 1.045 418 T CA -0.587 61.257 62.100 -0.428 0.000 1.114 418 T CB 0.571 68.963 68.868 -0.794 0.000 0.965 418 T HN -0.042 nan 8.240 nan 0.000 0.540 419 L N 1.366 122.091 121.223 -0.831 0.000 2.083 419 L HA 0.087 4.426 4.340 -0.000 0.000 0.209 419 L C 2.336 178.871 176.870 -0.558 0.000 1.083 419 L CA 1.023 55.325 54.840 -0.896 0.000 0.752 419 L CB -1.236 40.045 42.059 -1.296 0.000 0.899 419 L HN 0.881 nan 8.230 nan 0.000 0.433 420 W N -0.039 121.045 121.300 -0.360 0.000 2.476 420 W HA 0.233 4.893 4.660 -0.000 0.000 0.281 420 W C 2.104 178.481 176.519 -0.235 0.000 1.230 420 W CA 0.560 57.729 57.345 -0.293 0.000 1.287 420 W CB -1.170 28.156 29.460 -0.223 0.000 1.108 420 W HN 0.311 nan 8.180 nan 0.000 0.567 421 A N 1.691 124.082 122.820 -0.716 0.000 1.968 421 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 421 A C 2.255 179.697 177.584 -0.237 0.000 1.169 421 A CA 1.309 53.078 52.037 -0.447 0.000 0.638 421 A CB -0.624 17.992 19.000 -0.639 0.000 0.812 421 A HN 0.276 nan 8.150 nan 0.000 0.446 422 R N -1.408 118.873 120.500 -0.366 0.000 2.062 422 R HA 0.084 4.424 4.340 -0.000 0.000 0.226 422 R C 2.349 178.470 176.300 -0.298 0.000 1.125 422 R CA 1.394 57.303 56.100 -0.318 0.000 0.966 422 R CB -0.364 29.626 30.300 -0.516 0.000 0.861 422 R HN 0.611 nan 8.270 nan 0.000 0.433 423 M N 0.294 119.570 119.600 -0.540 0.000 2.132 423 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 423 M C 1.529 177.680 176.300 -0.249 0.000 1.065 423 M CA 1.885 56.904 55.300 -0.467 0.000 1.122 423 M CB 0.204 32.512 32.600 -0.487 0.000 1.365 423 M HN 0.098 nan 8.290 nan 0.000 0.411 424 I N -1.216 119.092 120.570 -0.437 0.000 3.132 424 I HA -0.087 4.083 4.170 -0.000 0.000 0.255 424 I C 1.984 177.936 176.117 -0.275 0.000 1.118 424 I CA 0.139 60.925 61.300 -0.856 0.000 1.463 424 I CB -0.232 37.248 38.000 -0.866 0.000 1.356 424 I HN 0.176 nan 8.210 nan 0.000 0.463 425 L N 0.252 121.486 121.223 0.017 0.000 2.027 425 L HA -0.182 4.157 4.340 -0.000 0.000 0.206 425 L C 2.644 179.798 176.870 0.473 0.000 1.074 425 L CA 1.647 56.680 54.840 0.322 0.000 0.745 425 L CB -0.418 41.874 42.059 0.388 0.000 0.898 425 L HN 0.278 nan 8.230 nan 0.000 0.433 426 M N -0.890 118.953 119.600 0.405 0.000 2.086 426 M HA -0.185 4.294 4.480 -0.000 0.000 0.261 426 M C 2.324 179.111 176.300 0.811 0.000 1.067 426 M CA 2.073 57.722 55.300 0.582 0.000 1.116 426 M CB -0.667 32.091 32.600 0.264 0.000 1.348 426 M HN 0.226 nan 8.290 nan 0.000 0.407 427 T N -1.255 113.747 114.554 0.748 0.000 2.684 427 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 427 T C 1.654 176.649 174.700 0.492 0.000 1.036 427 T CA 1.978 64.495 62.100 0.695 0.000 1.148 427 T CB -0.548 68.777 68.868 0.762 0.000 0.863 427 T HN 0.473 nan 8.240 nan 0.000 0.436 428 H N 0.265 119.511 119.070 0.295 0.000 2.293 428 H HA -0.003 4.553 4.556 -0.000 0.000 0.300 428 H C 1.794 177.013 175.328 -0.182 0.000 1.082 428 H CA 1.612 57.688 56.048 0.047 0.000 1.308 428 H CB -0.454 29.189 29.762 -0.199 0.000 1.375 428 H HN 0.338 nan 8.280 nan 0.000 0.495 429 F N -1.022 118.914 119.950 -0.024 0.000 2.234 429 F HA -0.003 4.524 4.527 -0.000 0.000 0.296 429 F C 1.944 177.611 175.800 -0.221 0.000 1.089 429 F CA 0.559 58.326 58.000 -0.389 0.000 1.343 429 F CB -0.518 37.931 39.000 -0.919 0.000 1.040 429 F HN 0.145 nan 8.300 nan 0.000 0.498 430 F N -0.559 119.515 119.950 0.207 0.000 2.216 430 F HA -0.195 4.331 4.527 -0.000 0.000 0.300 430 F C 2.740 178.571 175.800 0.052 0.000 1.085 430 F CA 1.494 59.611 58.000 0.194 0.000 1.326 430 F CB -1.010 38.200 39.000 0.350 0.000 1.027 430 F HN -0.093 nan 8.300 nan 0.000 0.497 431 S N 0.166 115.938 115.700 0.120 0.000 2.368 431 S HA -0.141 4.328 4.470 -0.000 0.000 0.225 431 S C 2.160 176.714 174.600 -0.076 0.000 1.030 431 S CA 1.144 59.343 58.200 -0.002 0.000 0.999 431 S CB -0.304 62.876 63.200 -0.033 0.000 0.844 431 S HN 0.135 nan 8.310 nan 0.000 0.459 432 I N 1.828 122.288 120.570 -0.183 0.000 2.202 432 I HA -0.090 4.080 4.170 -0.000 0.000 0.242 432 I C 2.300 178.374 176.117 -0.072 0.000 1.091 432 I CA 1.166 62.358 61.300 -0.181 0.000 1.368 432 I CB -1.538 36.284 38.000 -0.296 0.000 1.058 432 I HN 0.350 nan 8.210 nan 0.000 0.410 433 L N -0.301 120.889 121.223 -0.056 0.000 2.083 433 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 433 L C 2.622 179.502 176.870 0.016 0.000 1.083 433 L CA 0.990 55.818 54.840 -0.019 0.000 0.752 433 L CB -0.510 41.500 42.059 -0.082 0.000 0.899 433 L HN 0.198 nan 8.230 nan 0.000 0.433 434 L N -0.330 120.915 121.223 0.037 0.000 1.994 434 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 434 L C 2.884 179.765 176.870 0.019 0.000 1.071 434 L CA 1.402 56.271 54.840 0.048 0.000 0.745 434 L CB -0.639 41.453 42.059 0.055 0.000 0.892 434 L HN 0.244 nan 8.230 nan 0.000 0.431 435 A N -0.786 122.033 122.820 -0.003 0.000 1.940 435 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 435 A C 2.098 179.679 177.584 -0.005 0.000 1.176 435 A CA 1.664 53.694 52.037 -0.012 0.000 0.631 435 A CB -0.415 18.566 19.000 -0.032 0.000 0.814 435 A HN 0.561 nan 8.150 nan 0.000 0.446 436 Q N -1.117 118.683 119.800 -0.001 0.000 2.360 436 Q HA 0.083 4.423 4.340 -0.000 0.000 0.202 436 Q C -0.656 175.354 176.000 0.017 0.000 0.915 436 Q CA 0.222 56.029 55.803 0.007 0.000 0.943 436 Q CB 0.180 28.926 28.738 0.013 0.000 1.064 436 Q HN 0.704 nan 8.270 nan 0.000 0.511 437 E N 0.467 120.680 120.200 0.022 0.000 2.269 437 E HA -0.274 4.076 4.350 -0.000 0.000 0.223 437 E C -0.350 176.272 176.600 0.036 0.000 1.244 437 E CA 0.257 56.676 56.400 0.031 0.000 0.713 437 E CB -1.058 28.657 29.700 0.025 0.000 1.178 437 E HN 0.451 nan 8.360 nan 0.000 0.370 438 Q N -0.342 119.482 119.800 0.040 0.000 2.165 438 Q HA 0.228 4.568 4.340 -0.000 0.000 0.245 438 Q C 1.498 177.530 176.000 0.054 0.000 0.841 438 Q CA -0.261 55.571 55.803 0.049 0.000 1.078 438 Q CB 0.479 29.251 28.738 0.056 0.000 1.169 438 Q HN 0.380 nan 8.270 nan 0.000 0.475 439 L N 0.370 121.627 121.223 0.057 0.000 2.131 439 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 439 L C 1.789 178.705 176.870 0.078 0.000 1.092 439 L CA 1.127 56.006 54.840 0.066 0.000 0.759 439 L CB -0.050 42.079 42.059 0.117 0.000 0.903 439 L HN 0.300 nan 8.230 nan 0.000 0.435 440 E N 0.111 120.354 120.200 0.072 0.000 2.481 440 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 440 E C 0.657 177.296 176.600 0.064 0.000 1.047 440 E CA 0.144 56.586 56.400 0.069 0.000 0.867 440 E CB 0.106 29.841 29.700 0.060 0.000 0.858 440 E HN 0.321 nan 8.360 nan 0.000 0.513 441 K N 1.754 122.193 120.400 0.065 0.000 2.316 441 K HA 0.293 4.613 4.320 -0.000 0.000 0.289 441 K C -0.409 176.231 176.600 0.066 0.000 1.070 441 K CA -0.259 56.067 56.287 0.065 0.000 0.928 441 K CB 0.754 33.296 32.500 0.069 0.000 1.039 441 K HN -0.123 nan 8.250 nan 0.000 0.480 442 A N 4.980 127.837 122.820 0.062 0.000 2.498 442 A HA 0.295 4.615 4.320 -0.000 0.000 0.239 442 A C -0.496 177.118 177.584 0.049 0.000 1.068 442 A CA -0.053 52.017 52.037 0.055 0.000 0.766 442 A CB 0.123 19.161 19.000 0.064 0.000 1.003 442 A HN 0.769 nan 8.150 nan 0.000 0.497 443 L N 1.469 122.697 121.223 0.010 0.000 2.370 443 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 443 L C -0.930 175.904 176.870 -0.060 0.000 1.002 443 L CA -1.054 53.770 54.840 -0.026 0.000 0.818 443 L CB 2.142 44.135 42.059 -0.111 0.000 1.325 443 L HN 0.569 nan 8.230 nan 0.000 0.418 444 D N 1.278 121.648 120.400 -0.050 0.000 2.264 444 D HA 0.469 5.108 4.640 -0.000 0.000 0.250 444 D C -0.468 175.741 176.300 -0.152 0.000 1.113 444 D CA -0.003 53.968 54.000 -0.049 0.000 0.871 444 D CB 1.502 42.311 40.800 0.015 0.000 1.167 444 D HN 0.596 nan 8.370 nan 0.000 0.447 445 C N 0.673 119.877 119.300 -0.160 0.000 3.318 445 C HA 0.698 5.158 4.460 -0.000 0.000 0.329 445 C C -0.724 174.184 174.990 -0.137 0.000 1.449 445 C CA -0.888 58.009 59.018 -0.202 0.000 1.397 445 C CB 1.299 28.860 27.740 -0.299 0.000 1.810 445 C HN 0.491 nan 8.230 nan 0.000 0.449 446 Q N 0.336 120.058 119.800 -0.130 0.000 2.333 446 Q HA 0.760 5.100 4.340 -0.000 0.000 0.267 446 Q C -1.380 174.567 176.000 -0.088 0.000 1.012 446 Q CA -0.306 55.454 55.803 -0.072 0.000 0.824 446 Q CB 2.052 30.760 28.738 -0.051 0.000 1.290 446 Q HN 0.709 nan 8.270 nan 0.000 0.449 447 I N 3.178 123.719 120.570 -0.048 0.000 2.439 447 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 447 I C -0.982 175.179 176.117 0.073 0.000 1.021 447 I CA -0.794 60.409 61.300 -0.161 0.000 1.091 447 I CB 1.190 38.844 38.000 -0.577 0.000 1.242 447 I HN 0.718 nan 8.210 nan 0.000 0.439 448 Y N 5.233 125.587 120.300 0.091 0.000 3.491 448 Y HA -0.269 4.281 4.550 -0.000 0.000 0.215 448 Y C 1.466 177.355 175.900 -0.018 0.000 1.219 448 Y CA 1.161 59.306 58.100 0.075 0.000 1.485 448 Y CB -1.928 36.590 38.460 0.096 0.000 1.450 448 Y HN 0.983 nan 8.280 nan 0.000 0.603 449 G N -2.222 106.672 108.800 0.156 0.000 2.268 449 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.240 449 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.240 449 G C 0.490 175.411 174.900 0.035 0.000 1.010 449 G CA 0.130 45.276 45.100 0.076 0.000 0.618 449 G HN 1.546 nan 8.290 nan 0.000 0.516 450 A N -0.193 122.657 122.820 0.051 0.000 2.354 450 A HA 0.608 4.928 4.320 -0.000 0.000 0.269 450 A C 0.718 178.111 177.584 -0.319 0.000 1.109 450 A CA 0.498 52.404 52.037 -0.218 0.000 0.800 450 A CB 0.555 19.363 19.000 -0.319 0.000 1.045 450 A HN 1.022 nan 8.150 nan 0.000 0.489 451 C N 1.313 120.321 119.300 -0.487 0.000 2.401 451 C HA 0.672 5.132 4.460 -0.000 0.000 0.365 451 C C -0.471 173.989 174.990 -0.883 0.000 1.250 451 C CA -0.018 58.748 59.018 -0.420 0.000 2.131 451 C CB -1.096 26.562 27.740 -0.137 0.000 2.445 451 C HN 0.719 nan 8.230 nan 0.000 0.550 452 Y N 0.394 120.444 120.300 -0.417 0.000 2.524 452 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 452 Y C 0.183 175.906 175.900 -0.296 0.000 1.005 452 Y CA -0.498 57.328 58.100 -0.457 0.000 1.025 452 Y CB 1.579 39.755 38.460 -0.474 0.000 1.275 452 Y HN 0.527 nan 8.280 nan 0.000 0.460 453 S N 3.401 119.058 115.700 -0.071 0.000 2.422 453 S HA 0.701 5.171 4.470 -0.000 0.000 0.308 453 S C -0.988 173.639 174.600 0.045 0.000 1.097 453 S CA -0.323 57.891 58.200 0.024 0.000 1.099 453 S CB -0.298 62.960 63.200 0.097 0.000 0.976 453 S HN 0.522 nan 8.310 nan 0.000 0.471 454 I N 3.823 124.400 120.570 0.012 0.000 2.545 454 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 454 I C -0.152 175.982 176.117 0.028 0.000 1.040 454 I CA -0.703 60.615 61.300 0.029 0.000 1.068 454 I CB 2.217 40.203 38.000 -0.024 0.000 1.251 454 I HN 0.562 nan 8.210 nan 0.000 0.424 455 E N 6.949 127.187 120.200 0.063 0.000 2.152 455 E HA 0.163 4.512 4.350 -0.000 0.000 0.285 455 E C -1.761 174.896 176.600 0.095 0.000 1.043 455 E CA -1.551 54.892 56.400 0.072 0.000 0.839 455 E CB 1.206 30.954 29.700 0.080 0.000 1.069 455 E HN 0.323 nan 8.360 nan 0.000 0.399 456 P HA -0.199 nan 4.420 nan 0.000 0.217 456 P C 0.932 178.390 177.300 0.264 0.000 1.148 456 P CA 1.131 64.317 63.100 0.143 0.000 0.828 456 P CB 0.223 31.949 31.700 0.043 0.000 0.783 457 L N -1.029 120.321 121.223 0.212 0.000 2.362 457 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 457 L C 1.257 178.232 176.870 0.175 0.000 1.134 457 L CA 1.103 56.082 54.840 0.232 0.000 0.807 457 L CB -0.658 41.501 42.059 0.167 0.000 0.927 457 L HN -0.059 nan 8.230 nan 0.000 0.447 458 D N -0.380 120.108 120.400 0.146 0.000 2.340 458 D HA 0.018 4.658 4.640 -0.000 0.000 0.220 458 D C 2.194 178.572 176.300 0.131 0.000 1.039 458 D CA 0.301 54.365 54.000 0.108 0.000 0.866 458 D CB 0.272 41.126 40.800 0.090 0.000 0.913 458 D HN 0.269 nan 8.370 nan 0.000 0.523 459 L N 0.870 122.210 121.223 0.195 0.000 2.042 459 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 459 L C -0.481 176.509 176.870 0.200 0.000 1.076 459 L CA 1.485 56.459 54.840 0.224 0.000 0.749 459 L CB -1.279 40.977 42.059 0.329 0.000 0.893 459 L HN 0.062 nan 8.230 nan 0.000 0.432 460 P HA -0.215 nan 4.420 nan 0.000 0.215 460 P C 1.404 178.766 177.300 0.102 0.000 1.157 460 P CA 1.262 64.400 63.100 0.065 0.000 0.868 460 P CB -0.141 31.417 31.700 -0.235 0.000 0.788 461 Q N -0.431 119.374 119.800 0.008 0.000 2.172 461 Q HA -0.078 4.261 4.340 -0.000 0.000 0.200 461 Q C 2.114 178.132 176.000 0.031 0.000 0.964 461 Q CA 1.348 57.150 55.803 -0.002 0.000 0.855 461 Q CB -1.245 27.468 28.738 -0.042 0.000 0.918 461 Q HN 0.282 nan 8.270 nan 0.000 0.444 462 I N 1.096 121.703 120.570 0.062 0.000 2.179 462 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 462 I C 2.487 178.662 176.117 0.096 0.000 1.088 462 I CA 1.204 62.537 61.300 0.055 0.000 1.357 462 I CB -0.223 37.865 38.000 0.146 0.000 1.051 462 I HN 0.096 nan 8.210 nan 0.000 0.409 463 I N 0.391 121.065 120.570 0.173 0.000 2.226 463 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 463 I C 2.620 178.773 176.117 0.059 0.000 1.100 463 I CA 1.441 62.841 61.300 0.166 0.000 1.374 463 I CB -0.388 37.692 38.000 0.133 0.000 1.057 463 I HN 0.295 nan 8.210 nan 0.000 0.413 464 E N 1.060 121.329 120.200 0.115 0.000 2.058 464 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 464 E C 2.297 178.905 176.600 0.013 0.000 0.997 464 E CA 1.439 57.887 56.400 0.079 0.000 0.801 464 E CB 0.037 29.838 29.700 0.168 0.000 0.746 464 E HN 0.178 nan 8.360 nan 0.000 0.450 465 R N 0.141 120.637 120.500 -0.008 0.000 2.075 465 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 465 R C 2.254 178.502 176.300 -0.087 0.000 1.126 465 R CA 0.981 57.046 56.100 -0.057 0.000 0.963 465 R CB -0.566 29.673 30.300 -0.102 0.000 0.858 465 R HN 0.266 nan 8.270 nan 0.000 0.435 466 L N -0.519 120.642 121.223 -0.102 0.000 2.072 466 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 466 L C 1.372 178.009 176.870 -0.390 0.000 1.079 466 L CA 1.927 56.625 54.840 -0.237 0.000 0.752 466 L CB -0.297 41.611 42.059 -0.252 0.000 0.906 466 L HN 0.353 nan 8.230 nan 0.000 0.436 467 H N -1.571 117.446 119.070 -0.088 0.000 3.046 467 H HA 0.455 5.011 4.556 -0.000 0.000 0.262 467 H C 0.910 176.165 175.328 -0.122 0.000 1.044 467 H CA 0.526 56.505 56.048 -0.115 0.000 1.209 467 H CB 0.506 30.172 29.762 -0.159 0.000 1.507 467 H HN 0.270 nan 8.280 nan 0.000 0.507 468 G N 1.009 109.801 108.800 -0.013 0.000 2.730 468 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 468 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 468 G C 0.691 175.546 174.900 -0.075 0.000 1.343 468 G CA -0.155 44.930 45.100 -0.025 0.000 0.826 468 G HN 0.227 nan 8.290 nan 0.000 0.582 469 L N 1.003 122.239 121.223 0.021 0.000 2.189 469 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 469 L C 3.212 180.100 176.870 0.029 0.000 1.097 469 L CA 2.446 57.358 54.840 0.119 0.000 0.764 469 L CB -0.450 41.732 42.059 0.206 0.000 0.900 469 L HN 0.963 nan 8.230 nan 0.000 0.436 470 S N -0.334 115.348 115.700 -0.029 0.000 2.442 470 S HA -0.171 4.299 4.470 -0.000 0.000 0.236 470 S C 2.094 176.612 174.600 -0.138 0.000 1.007 470 S CA 0.782 58.955 58.200 -0.045 0.000 0.965 470 S CB -0.402 62.764 63.200 -0.056 0.000 0.773 470 S HN 0.392 nan 8.310 nan 0.000 0.504 471 A N 0.958 123.599 122.820 -0.299 0.000 2.024 471 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 471 A C 1.548 178.904 177.584 -0.380 0.000 1.164 471 A CA 1.181 52.954 52.037 -0.440 0.000 0.643 471 A CB -0.888 17.738 19.000 -0.623 0.000 0.806 471 A HN 0.607 nan 8.150 nan 0.000 0.451 472 F N -0.016 119.956 119.950 0.037 0.000 2.765 472 F HA 0.120 4.647 4.527 -0.000 0.000 0.302 472 F C 1.797 177.645 175.800 0.080 0.000 1.111 472 F CA 0.637 58.680 58.000 0.071 0.000 1.359 472 F CB 0.018 39.092 39.000 0.122 0.000 1.097 472 F HN 0.247 nan 8.300 nan 0.000 0.577 473 S N -1.506 114.297 115.700 0.173 0.000 2.847 473 S HA 0.302 4.772 4.470 -0.000 0.000 0.254 473 S C 0.132 174.817 174.600 0.141 0.000 1.039 473 S CA -0.376 57.922 58.200 0.164 0.000 1.113 473 S CB -0.517 62.771 63.200 0.147 0.000 1.092 473 S HN 0.047 nan 8.310 nan 0.000 0.620 474 L N 3.320 124.538 121.223 -0.009 0.000 2.506 474 L HA 0.320 4.660 4.340 -0.000 0.000 0.281 474 L C 0.641 177.421 176.870 -0.150 0.000 1.228 474 L CA 0.431 55.147 54.840 -0.207 0.000 0.850 474 L CB -0.041 41.758 42.059 -0.434 0.000 1.110 474 L HN 0.670 nan 8.230 nan 0.000 0.496 475 H N -1.682 117.183 119.070 -0.342 0.000 2.905 475 H HA 0.348 4.904 4.556 -0.000 0.000 0.280 475 H C -0.325 174.849 175.328 -0.257 0.000 1.445 475 H CA -0.804 55.114 56.048 -0.216 0.000 1.165 475 H CB 0.894 30.641 29.762 -0.025 0.000 1.857 475 H HN 0.370 nan 8.280 nan 0.000 0.567 476 S N -0.482 115.235 115.700 0.027 0.000 3.572 476 S HA -0.228 4.241 4.470 -0.000 0.000 0.394 476 S C -0.722 173.873 174.600 -0.007 0.000 0.923 476 S CA 0.456 58.691 58.200 0.059 0.000 1.291 476 S CB -2.358 60.863 63.200 0.035 0.000 0.914 476 S HN 0.509 nan 8.310 nan 0.000 0.545 477 Y N 1.726 122.056 120.300 0.049 0.000 2.357 477 Y HA 0.333 4.883 4.550 -0.000 0.000 0.340 477 Y C 1.381 177.327 175.900 0.077 0.000 1.260 477 Y CA 0.292 58.423 58.100 0.052 0.000 1.425 477 Y CB 0.460 38.945 38.460 0.043 0.000 1.326 477 Y HN 0.532 nan 8.280 nan 0.000 0.580 478 S N 1.602 117.452 115.700 0.250 0.000 2.579 478 S HA 0.103 4.573 4.470 -0.000 0.000 0.275 478 S C -2.008 172.674 174.600 0.137 0.000 1.345 478 S CA -1.070 57.221 58.200 0.151 0.000 1.031 478 S CB 1.136 64.404 63.200 0.114 0.000 0.892 478 S HN 0.451 nan 8.310 nan 0.000 0.529 479 P HA -0.021 nan 4.420 nan 0.000 0.216 479 P C 1.690 179.031 177.300 0.069 0.000 1.150 479 P CA 1.683 64.831 63.100 0.080 0.000 0.843 479 P CB -0.413 31.324 31.700 0.062 0.000 0.787 480 G N -0.274 108.563 108.800 0.063 0.000 2.408 480 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 480 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 480 G C 1.642 176.572 174.900 0.049 0.000 1.150 480 G CA 0.829 45.956 45.100 0.045 0.000 0.776 480 G HN 0.277 nan 8.290 nan 0.000 0.542 481 E N 0.633 120.882 120.200 0.081 0.000 2.046 481 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 481 E C 2.394 179.038 176.600 0.072 0.000 0.982 481 E CA 0.646 57.105 56.400 0.097 0.000 0.800 481 E CB -0.386 29.428 29.700 0.189 0.000 0.756 481 E HN 0.457 nan 8.360 nan 0.000 0.449 482 I N 1.013 121.632 120.570 0.082 0.000 2.208 482 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 482 I C 1.930 178.070 176.117 0.037 0.000 1.097 482 I CA 1.173 62.506 61.300 0.054 0.000 1.363 482 I CB -0.403 37.644 38.000 0.077 0.000 1.051 482 I HN 0.166 nan 8.210 nan 0.000 0.413 483 N N 0.540 119.263 118.700 0.038 0.000 2.188 483 N HA -0.172 4.567 4.740 -0.000 0.000 0.184 483 N C 1.892 177.407 175.510 0.010 0.000 1.018 483 N CA 1.015 54.081 53.050 0.026 0.000 0.858 483 N CB -0.376 38.128 38.487 0.027 0.000 0.989 483 N HN 0.329 nan 8.380 nan 0.000 0.426 484 R N 0.799 121.300 120.500 0.002 0.000 2.081 484 R HA -0.037 4.302 4.340 -0.000 0.000 0.235 484 R C 1.834 178.105 176.300 -0.048 0.000 1.131 484 R CA 1.020 57.104 56.100 -0.027 0.000 0.960 484 R CB -0.134 30.143 30.300 -0.038 0.000 0.856 484 R HN -0.041 nan 8.270 nan 0.000 0.436 485 V N 0.965 120.857 119.914 -0.037 0.000 2.307 485 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 485 V C 2.478 178.559 176.094 -0.021 0.000 1.045 485 V CA 1.901 64.171 62.300 -0.050 0.000 1.024 485 V CB -0.793 31.020 31.823 -0.016 0.000 0.651 485 V HN 0.557 nan 8.190 nan 0.000 0.449 486 A N -0.472 122.351 122.820 0.005 0.000 1.908 486 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 486 A C 2.499 180.094 177.584 0.020 0.000 1.181 486 A CA 2.336 54.387 52.037 0.024 0.000 0.627 486 A CB -0.753 18.267 19.000 0.033 0.000 0.818 486 A HN 0.492 nan 8.150 nan 0.000 0.445 487 S N -1.335 114.369 115.700 0.007 0.000 2.368 487 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 487 S C 2.072 176.675 174.600 0.005 0.000 1.030 487 S CA 1.344 59.549 58.200 0.007 0.000 0.999 487 S CB -0.821 62.378 63.200 -0.002 0.000 0.844 487 S HN 0.812 nan 8.310 nan 0.000 0.459 488 C N 1.955 121.242 119.300 -0.020 0.000 2.429 488 C HA 0.018 4.477 4.460 -0.000 0.000 0.277 488 C C 2.403 177.394 174.990 0.003 0.000 1.262 488 C CA 0.507 59.508 59.018 -0.030 0.000 1.733 488 C CB -1.647 26.037 27.740 -0.093 0.000 2.010 488 C HN 0.568 nan 8.230 nan 0.000 0.483 489 L N 0.154 121.385 121.223 0.014 0.000 2.046 489 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 489 L C 3.029 179.931 176.870 0.053 0.000 1.077 489 L CA 1.741 56.608 54.840 0.044 0.000 0.747 489 L CB -0.929 41.173 42.059 0.072 0.000 0.896 489 L HN 0.350 nan 8.230 nan 0.000 0.432 490 R N 0.411 120.946 120.500 0.058 0.000 2.081 490 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 490 R C 2.426 178.807 176.300 0.135 0.000 1.131 490 R CA 1.536 57.685 56.100 0.082 0.000 0.960 490 R CB -0.083 30.256 30.300 0.064 0.000 0.856 490 R HN 0.245 nan 8.270 nan 0.000 0.436 491 K N 0.542 121.007 120.400 0.107 0.000 2.026 491 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 491 K C 1.761 178.509 176.600 0.246 0.000 1.048 491 K CA 1.237 57.601 56.287 0.129 0.000 0.929 491 K CB 0.024 32.564 32.500 0.066 0.000 0.713 491 K HN 0.158 nan 8.250 nan 0.000 0.439 492 L N -0.188 121.133 121.223 0.163 0.000 2.509 492 L HA 0.147 4.487 4.340 -0.000 0.000 0.222 492 L C 0.752 177.591 176.870 -0.051 0.000 1.123 492 L CA 0.398 55.318 54.840 0.133 0.000 0.856 492 L CB 0.143 42.239 42.059 0.061 0.000 0.985 492 L HN 0.592 nan 8.230 nan 0.000 0.456 493 G N 1.211 109.899 108.800 -0.186 0.000 2.298 493 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.287 493 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.287 493 G C -0.056 174.725 174.900 -0.198 0.000 1.075 493 G CA 0.043 44.834 45.100 -0.514 0.000 0.960 493 G HN 0.093 nan 8.290 nan 0.000 0.502 494 V N 0.671 120.568 119.914 -0.029 0.000 2.607 494 V HA 0.413 4.533 4.120 -0.000 0.000 0.289 494 V C -1.075 175.106 176.094 0.145 0.000 1.053 494 V CA -1.502 60.862 62.300 0.108 0.000 0.996 494 V CB 1.437 33.361 31.823 0.168 0.000 0.995 494 V HN 0.240 nan 8.190 nan 0.000 0.476 495 P HA 0.129 nan 4.420 nan 0.000 0.267 495 P C -2.465 174.951 177.300 0.194 0.000 1.201 495 P CA -0.628 62.483 63.100 0.020 0.000 0.775 495 P CB -0.145 31.339 31.700 -0.360 0.000 0.854 496 P HA 0.040 nan 4.420 nan 0.000 0.276 496 P C 0.763 178.220 177.300 0.262 0.000 1.261 496 P CA -0.438 62.764 63.100 0.170 0.000 0.800 496 P CB 0.630 32.381 31.700 0.084 0.000 1.066 497 L N 1.456 122.842 121.223 0.272 0.000 2.064 497 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 497 L C 2.710 179.748 176.870 0.279 0.000 1.077 497 L CA 2.055 57.080 54.840 0.309 0.000 0.766 497 L CB -1.153 41.032 42.059 0.208 0.000 0.890 497 L HN 0.424 nan 8.230 nan 0.000 0.435 498 R N -1.009 119.591 120.500 0.168 0.000 2.091 498 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 498 R C 2.008 178.365 176.300 0.095 0.000 1.136 498 R CA 2.056 58.231 56.100 0.125 0.000 0.959 498 R CB -0.337 30.003 30.300 0.066 0.000 0.856 498 R HN 0.408 nan 8.270 nan 0.000 0.437 499 V N -0.329 119.582 119.914 -0.004 0.000 2.307 499 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 499 V C 1.851 177.859 176.094 -0.143 0.000 1.045 499 V CA 1.853 64.053 62.300 -0.166 0.000 1.024 499 V CB -0.629 30.983 31.823 -0.352 0.000 0.651 499 V HN 0.453 nan 8.190 nan 0.000 0.449 500 W N 0.115 121.520 121.300 0.175 0.000 2.363 500 W HA -0.101 4.559 4.660 -0.000 0.000 0.296 500 W C 2.738 179.459 176.519 0.337 0.000 1.212 500 W CA 1.425 58.925 57.345 0.259 0.000 1.260 500 W CB -0.258 29.369 29.460 0.278 0.000 1.131 500 W HN 0.045 nan 8.180 nan 0.000 0.530 501 R N -0.244 120.557 120.500 0.503 0.000 2.075 501 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 501 R C 2.360 178.738 176.300 0.129 0.000 1.126 501 R CA 1.708 58.007 56.100 0.332 0.000 0.963 501 R CB -0.924 29.564 30.300 0.313 0.000 0.858 501 R HN 0.254 nan 8.270 nan 0.000 0.435 502 H N 1.020 120.115 119.070 0.042 0.000 2.319 502 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 502 H C 1.882 177.178 175.328 -0.052 0.000 1.092 502 H CA 2.016 58.048 56.048 -0.027 0.000 1.302 502 H CB 0.095 29.832 29.762 -0.042 0.000 1.373 502 H HN 0.192 nan 8.280 nan 0.000 0.497 503 R N 0.074 120.669 120.500 0.159 0.000 2.091 503 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 503 R C 2.665 178.946 176.300 -0.032 0.000 1.136 503 R CA 1.221 57.366 56.100 0.076 0.000 0.959 503 R CB -0.290 30.062 30.300 0.086 0.000 0.856 503 R HN 0.321 nan 8.270 nan 0.000 0.437 504 A N 1.126 123.940 122.820 -0.009 0.000 1.930 504 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 504 A C 2.072 179.406 177.584 -0.417 0.000 1.175 504 A CA 1.110 52.998 52.037 -0.248 0.000 0.627 504 A CB -0.328 18.577 19.000 -0.160 0.000 0.815 504 A HN 0.208 nan 8.150 nan 0.000 0.443 505 R N -0.630 119.684 120.500 -0.310 0.000 2.081 505 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 505 R C 2.648 178.778 176.300 -0.283 0.000 1.131 505 R CA 1.549 57.471 56.100 -0.298 0.000 0.960 505 R CB -0.370 29.769 30.300 -0.268 0.000 0.856 505 R HN 0.580 nan 8.270 nan 0.000 0.436 506 S N 0.181 115.714 115.700 -0.277 0.000 2.357 506 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 506 S C 2.056 176.531 174.600 -0.208 0.000 1.031 506 S CA 1.023 59.091 58.200 -0.221 0.000 0.982 506 S CB -0.100 62.989 63.200 -0.186 0.000 0.853 506 S HN 0.104 nan 8.310 nan 0.000 0.458 507 V N 2.619 122.372 119.914 -0.268 0.000 2.287 507 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 507 V C 2.773 178.654 176.094 -0.355 0.000 1.053 507 V CA 2.339 64.454 62.300 -0.310 0.000 1.027 507 V CB -0.813 30.735 31.823 -0.459 0.000 0.646 507 V HN 0.538 nan 8.190 nan 0.000 0.447 508 R N 0.200 120.414 120.500 -0.478 0.000 2.073 508 R HA -0.176 4.163 4.340 -0.000 0.000 0.234 508 R C 2.295 178.500 176.300 -0.159 0.000 1.134 508 R CA 1.830 57.748 56.100 -0.304 0.000 0.952 508 R CB -0.513 29.632 30.300 -0.259 0.000 0.850 508 R HN 0.466 nan 8.270 nan 0.000 0.433 509 A N 1.203 123.926 122.820 -0.161 0.000 1.908 509 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 509 A C 2.217 179.756 177.584 -0.076 0.000 1.181 509 A CA 1.541 53.513 52.037 -0.109 0.000 0.627 509 A CB -0.479 18.453 19.000 -0.114 0.000 0.818 509 A HN 0.401 nan 8.150 nan 0.000 0.445 510 R N -0.638 119.815 120.500 -0.079 0.000 2.073 510 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 510 R C 2.111 178.404 176.300 -0.012 0.000 1.134 510 R CA 1.467 57.542 56.100 -0.042 0.000 0.952 510 R CB -0.577 29.701 30.300 -0.038 0.000 0.850 510 R HN 0.509 nan 8.270 nan 0.000 0.433 511 L N 0.688 121.906 121.223 -0.009 0.000 2.012 511 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 511 L C 2.453 179.338 176.870 0.025 0.000 1.073 511 L CA 1.356 56.217 54.840 0.036 0.000 0.748 511 L CB -0.480 41.613 42.059 0.056 0.000 0.891 511 L HN 0.222 nan 8.230 nan 0.000 0.431 512 L N -0.441 120.781 121.223 -0.002 0.000 2.083 512 L HA -0.210 4.129 4.340 -0.000 0.000 0.209 512 L C 2.873 179.742 176.870 -0.002 0.000 1.083 512 L CA 1.573 56.410 54.840 -0.004 0.000 0.752 512 L CB -0.611 41.432 42.059 -0.027 0.000 0.899 512 L HN 0.433 nan 8.230 nan 0.000 0.433 513 S N -0.859 114.836 115.700 -0.008 0.000 2.423 513 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 513 S C 1.776 176.380 174.600 0.006 0.000 1.014 513 S CA 0.872 59.068 58.200 -0.006 0.000 0.965 513 S CB -0.244 62.948 63.200 -0.014 0.000 0.785 513 S HN 0.515 nan 8.310 nan 0.000 0.495 514 Q N 0.912 120.722 119.800 0.017 0.000 2.389 514 Q HA 0.299 4.639 4.340 -0.000 0.000 0.204 514 Q C 1.321 177.339 176.000 0.030 0.000 0.944 514 Q CA 0.223 56.042 55.803 0.027 0.000 0.908 514 Q CB -0.233 28.530 28.738 0.042 0.000 1.002 514 Q HN 0.758 nan 8.270 nan 0.000 0.493 515 G N 0.107 108.924 108.800 0.028 0.000 2.752 515 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.234 515 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.234 515 G C 0.420 175.344 174.900 0.040 0.000 1.367 515 G CA -0.355 44.763 45.100 0.029 0.000 0.879 515 G HN 0.729 nan 8.290 nan 0.000 0.563 516 G N -0.966 107.856 108.800 0.036 0.000 2.574 516 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.282 516 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.282 516 G C 1.152 176.082 174.900 0.049 0.000 1.257 516 G CA 1.352 46.476 45.100 0.040 0.000 0.956 516 G HN 1.458 nan 8.290 nan 0.000 0.560 517 R N 0.219 120.752 120.500 0.056 0.000 2.096 517 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 517 R C 3.243 179.601 176.300 0.097 0.000 1.127 517 R CA 1.913 58.053 56.100 0.067 0.000 0.968 517 R CB -0.619 29.725 30.300 0.073 0.000 0.861 517 R HN 0.713 nan 8.270 nan 0.000 0.440 518 A N 1.428 124.315 122.820 0.110 0.000 1.908 518 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 518 A C 2.391 180.038 177.584 0.106 0.000 1.181 518 A CA 1.906 54.027 52.037 0.140 0.000 0.627 518 A CB -0.671 18.405 19.000 0.127 0.000 0.818 518 A HN 0.413 nan 8.150 nan 0.000 0.445 519 A N -1.224 121.640 122.820 0.074 0.000 1.902 519 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 519 A C 2.292 179.916 177.584 0.067 0.000 1.181 519 A CA 2.250 54.321 52.037 0.056 0.000 0.623 519 A CB -1.262 17.762 19.000 0.040 0.000 0.818 519 A HN 0.442 nan 8.150 nan 0.000 0.443 520 T N -0.630 113.970 114.554 0.077 0.000 2.746 520 T HA -0.198 4.151 4.350 -0.000 0.000 0.267 520 T C 1.899 176.654 174.700 0.092 0.000 1.039 520 T CA 1.552 63.717 62.100 0.108 0.000 1.142 520 T CB -0.730 68.157 68.868 0.032 0.000 0.866 520 T HN 0.586 nan 8.240 nan 0.000 0.444 521 C N 1.370 120.699 119.300 0.049 0.000 2.413 521 C HA -0.022 4.438 4.460 -0.000 0.000 0.276 521 C C 3.104 178.089 174.990 -0.009 0.000 1.236 521 C CA 0.611 59.611 59.018 -0.029 0.000 1.735 521 C CB -1.560 26.176 27.740 -0.006 0.000 2.031 521 C HN 0.731 nan 8.230 nan 0.000 0.474 522 G N -0.038 108.808 108.800 0.076 0.000 2.446 522 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 522 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 522 G C 1.643 176.590 174.900 0.079 0.000 1.168 522 G CA 1.208 46.388 45.100 0.134 0.000 0.771 522 G HN 0.641 nan 8.290 nan 0.000 0.551 523 K N -0.867 119.539 120.400 0.009 0.000 2.025 523 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 523 K C 2.246 178.696 176.600 -0.250 0.000 1.049 523 K CA 1.181 57.400 56.287 -0.113 0.000 0.933 523 K CB -0.254 32.171 32.500 -0.125 0.000 0.714 523 K HN 0.446 nan 8.250 nan 0.000 0.438 524 Y N 0.603 120.722 120.300 -0.300 0.000 2.262 524 Y HA -0.004 4.545 4.550 -0.001 0.000 0.295 524 Y C 2.046 177.647 175.900 -0.498 0.000 1.121 524 Y CA 0.713 58.453 58.100 -0.600 0.000 1.144 524 Y CB 0.048 37.872 38.460 -1.061 0.000 1.043 524 Y HN -0.056 nan 8.280 nan 0.000 0.528 525 L N -1.692 119.370 121.223 -0.270 0.000 2.201 525 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 525 L C 0.773 177.339 176.870 -0.507 0.000 1.105 525 L CA 1.308 55.916 54.840 -0.387 0.000 0.775 525 L CB -0.326 41.246 42.059 -0.811 0.000 0.913 525 L HN 0.203 nan 8.230 nan 0.000 0.440 526 F N -1.466 118.449 119.950 -0.058 0.000 2.683 526 F HA 0.172 4.699 4.527 -0.000 0.000 0.306 526 F C 1.689 177.238 175.800 -0.419 0.000 1.102 526 F CA -0.435 57.388 58.000 -0.295 0.000 1.244 526 F CB -0.502 38.313 39.000 -0.308 0.000 1.029 526 F HN -0.069 nan 8.300 nan 0.000 0.545 527 N N 1.301 119.952 118.700 -0.081 0.000 2.205 527 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 527 N C 2.071 177.564 175.510 -0.029 0.000 1.015 527 N CA 1.935 54.941 53.050 -0.074 0.000 0.862 527 N CB -0.277 38.175 38.487 -0.059 0.000 0.986 527 N HN 0.533 nan 8.380 nan 0.000 0.429 528 W N -0.079 121.267 121.300 0.077 0.000 2.364 528 W HA -0.050 4.610 4.660 0.000 0.000 0.281 528 W C 1.394 177.973 176.519 0.101 0.000 1.219 528 W CA 0.919 58.319 57.345 0.091 0.000 1.220 528 W CB -1.001 28.526 29.460 0.112 0.000 1.127 528 W HN 0.087 nan 8.180 nan 0.000 0.556 529 A N 1.378 123.798 122.820 -0.666 0.000 2.123 529 A HA 0.187 4.507 4.320 -0.000 0.000 0.214 529 A C 1.127 178.561 177.584 -0.249 0.000 1.152 529 A CA 1.027 52.658 52.037 -0.676 0.000 0.728 529 A CB -0.838 17.493 19.000 -1.114 0.000 0.814 529 A HN 0.154 nan 8.150 nan 0.000 0.464 530 V N -3.364 116.444 119.914 -0.177 0.000 2.716 530 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 530 V C 0.885 176.948 176.094 -0.051 0.000 1.053 530 V CA -0.811 61.422 62.300 -0.112 0.000 0.984 530 V CB 1.356 33.109 31.823 -0.117 0.000 1.021 530 V HN 0.315 nan 8.190 nan 0.000 0.467 531 K N 1.184 121.558 120.400 -0.042 0.000 2.026 531 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 531 K C 0.632 177.215 176.600 -0.029 0.000 1.048 531 K CA 1.780 58.053 56.287 -0.024 0.000 0.929 531 K CB -0.201 32.285 32.500 -0.024 0.000 0.713 531 K HN 0.816 nan 8.250 nan 0.000 0.439 532 T N 2.578 117.108 114.554 -0.040 0.000 3.016 532 T HA 0.190 4.540 4.350 -0.000 0.000 0.335 532 T C -0.481 174.189 174.700 -0.050 0.000 1.176 532 T CA -0.517 61.559 62.100 -0.041 0.000 0.987 532 T CB 0.840 69.684 68.868 -0.040 0.000 1.073 532 T HN -0.108 nan 8.240 nan 0.000 0.547 533 K N 2.958 123.332 120.400 -0.044 0.000 2.484 533 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 533 K C 0.212 176.775 176.600 -0.063 0.000 1.013 533 K CA 0.003 56.260 56.287 -0.049 0.000 1.029 533 K CB 0.141 32.620 32.500 -0.034 0.000 0.902 533 K HN 0.505 nan 8.250 nan 0.000 0.481 534 L N 2.148 123.318 121.223 -0.089 0.000 2.439 534 L HA 0.287 4.627 4.340 -0.000 0.000 0.261 534 L C 0.825 177.631 176.870 -0.107 0.000 1.153 534 L CA -0.585 54.191 54.840 -0.106 0.000 0.808 534 L CB 0.491 42.462 42.059 -0.148 0.000 1.126 534 L HN 0.563 nan 8.230 nan 0.000 0.460 535 K N 3.749 124.093 120.400 -0.093 0.000 2.292 535 K HA 0.474 4.794 4.320 -0.000 0.000 0.290 535 K C -0.624 175.907 176.600 -0.116 0.000 1.083 535 K CA -0.208 56.035 56.287 -0.074 0.000 0.918 535 K CB -0.466 32.010 32.500 -0.041 0.000 1.089 535 K HN 0.491 nan 8.250 nan 0.000 0.473 536 L N 3.297 124.445 121.223 -0.126 0.000 2.281 536 L HA 0.397 4.736 4.340 -0.000 0.000 0.285 536 L C 1.046 177.940 176.870 0.040 0.000 1.074 536 L CA -0.778 53.948 54.840 -0.190 0.000 0.817 536 L CB 1.296 43.217 42.059 -0.231 0.000 1.168 536 L HN 0.894 nan 8.230 nan 0.000 0.434 537 T N 0.630 115.257 114.554 0.120 0.000 2.950 537 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 537 T C -2.643 172.201 174.700 0.240 0.000 1.035 537 T CA -2.451 59.743 62.100 0.156 0.000 1.028 537 T CB 1.652 70.582 68.868 0.102 0.000 1.109 537 T HN 0.194 nan 8.240 nan 0.000 0.514 538 P HA 0.200 nan 4.420 nan 0.000 0.262 538 P C -0.518 176.823 177.300 0.069 0.000 1.182 538 P CA -0.036 63.133 63.100 0.114 0.000 0.761 538 P CB 0.075 31.817 31.700 0.071 0.000 0.795 539 I N 6.454 127.019 120.570 -0.008 0.000 2.396 539 I HA 0.091 4.261 4.170 -0.000 0.000 0.289 539 I C -1.190 174.900 176.117 -0.044 0.000 1.056 539 I CA -1.868 59.378 61.300 -0.091 0.000 1.365 539 I CB 1.142 38.987 38.000 -0.257 0.000 1.407 539 I HN 0.305 nan 8.210 nan 0.000 0.509 540 P HA -0.244 nan 4.420 nan 0.000 0.216 540 P C 1.494 178.779 177.300 -0.026 0.000 1.153 540 P CA 1.331 64.421 63.100 -0.016 0.000 0.858 540 P CB 0.227 31.922 31.700 -0.008 0.000 0.789 541 A N -0.137 122.661 122.820 -0.036 0.000 2.032 541 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 541 A C 2.289 179.847 177.584 -0.044 0.000 1.165 541 A CA 2.067 54.081 52.037 -0.037 0.000 0.645 541 A CB -1.548 17.429 19.000 -0.038 0.000 0.807 541 A HN 0.224 nan 8.150 nan 0.000 0.453 542 A N 0.190 122.982 122.820 -0.047 0.000 2.015 542 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 542 A C 2.332 179.890 177.584 -0.043 0.000 1.163 542 A CA 1.969 53.979 52.037 -0.045 0.000 0.646 542 A CB -0.721 18.262 19.000 -0.028 0.000 0.806 542 A HN 0.961 nan 8.150 nan 0.000 0.448 543 S N -2.186 113.494 115.700 -0.033 0.000 2.562 543 S HA 0.228 4.697 4.470 -0.000 0.000 0.221 543 S C 1.553 176.131 174.600 -0.036 0.000 0.975 543 S CA 0.929 59.111 58.200 -0.029 0.000 0.918 543 S CB -0.142 63.048 63.200 -0.016 0.000 0.772 543 S HN 0.835 nan 8.310 nan 0.000 0.531 544 Q N 0.481 120.256 119.800 -0.041 0.000 2.220 544 Q HA 0.584 4.923 4.340 -0.000 0.000 0.205 544 Q C 0.340 176.301 176.000 -0.064 0.000 0.865 544 Q CA -0.130 55.647 55.803 -0.044 0.000 0.960 544 Q CB -0.381 28.337 28.738 -0.034 0.000 1.097 544 Q HN 0.704 nan 8.270 nan 0.000 0.493 545 L N 1.685 122.859 121.223 -0.082 0.000 2.257 545 L HA 0.390 4.730 4.340 -0.000 0.000 0.290 545 L C -1.153 175.620 176.870 -0.161 0.000 1.044 545 L CA -0.695 54.070 54.840 -0.125 0.000 0.810 545 L CB 1.727 43.704 42.059 -0.137 0.000 1.193 545 L HN 0.263 nan 8.230 nan 0.000 0.425 546 D N 4.961 125.249 120.400 -0.186 0.000 2.454 546 D HA 0.253 4.893 4.640 -0.000 0.000 0.225 546 D C 0.345 176.430 176.300 -0.359 0.000 1.081 546 D CA -0.173 53.703 54.000 -0.206 0.000 0.864 546 D CB 0.956 41.673 40.800 -0.139 0.000 1.040 546 D HN 0.406 nan 8.370 nan 0.000 0.517 547 L N 2.493 123.451 121.223 -0.442 0.000 2.728 547 L HA 0.080 4.420 4.340 -0.000 0.000 0.238 547 L C 2.066 178.661 176.870 -0.459 0.000 1.143 547 L CA -0.061 54.297 54.840 -0.803 0.000 0.937 547 L CB 0.056 41.592 42.059 -0.872 0.000 1.225 547 L HN 0.307 nan 8.230 nan 0.000 0.507 548 S N 0.010 115.590 115.700 -0.200 0.000 2.399 548 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 548 S C 2.024 176.624 174.600 -0.000 0.000 1.022 548 S CA 1.168 59.354 58.200 -0.022 0.000 0.983 548 S CB -0.764 62.430 63.200 -0.011 0.000 0.803 548 S HN 0.445 nan 8.310 nan 0.000 0.480 549 G N -0.161 108.603 108.800 -0.060 0.000 2.559 549 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 549 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 549 G C 0.862 175.847 174.900 0.141 0.000 1.126 549 G CA 0.401 45.513 45.100 0.021 0.000 0.778 549 G HN 0.554 nan 8.290 nan 0.000 0.543 550 W N 0.107 121.186 121.300 -0.367 0.000 2.519 550 W HA 0.295 4.955 4.660 -0.000 0.000 0.266 550 W C 0.239 176.268 176.519 -0.817 0.000 1.253 550 W CA -0.162 56.721 57.345 -0.769 0.000 1.274 550 W CB -0.380 28.222 29.460 -1.430 0.000 1.114 550 W HN 0.113 nan 8.180 nan 0.000 0.596 551 F N -0.900 119.224 119.950 0.290 0.000 2.542 551 F HA 0.293 4.820 4.527 -0.000 0.000 0.323 551 F C 0.671 176.607 175.800 0.226 0.000 1.411 551 F CA -0.645 57.527 58.000 0.287 0.000 1.124 551 F CB -0.411 38.708 39.000 0.199 0.000 1.331 551 F HN -0.410 nan 8.300 nan 0.000 0.560 552 V N 0.024 120.141 119.914 0.338 0.000 2.743 552 V HA 0.602 4.722 4.120 -0.000 0.000 0.237 552 V C 0.971 177.206 176.094 0.235 0.000 1.113 552 V CA 0.773 63.215 62.300 0.237 0.000 1.141 552 V CB 0.344 32.285 31.823 0.196 0.000 0.873 552 V HN 0.397 nan 8.190 nan 0.000 0.486 553 A N -0.794 122.125 122.820 0.166 0.000 2.594 553 A HA 0.765 5.085 4.320 -0.000 0.000 0.291 553 A C -0.208 177.023 177.584 -0.587 0.000 1.105 553 A CA 0.081 52.056 52.037 -0.105 0.000 0.694 553 A CB 1.075 19.872 19.000 -0.339 0.000 1.291 553 A HN 0.408 nan 8.150 nan 0.000 0.410 554 G N -1.227 106.895 108.800 -1.129 0.000 2.420 554 G HA2 0.518 4.478 3.960 -0.000 0.000 0.284 554 G HA3 0.518 4.478 3.960 -0.000 0.000 0.284 554 G C -0.772 173.464 174.900 -1.106 0.000 1.177 554 G CA -0.006 44.117 45.100 -1.628 0.000 0.841 554 G HN 0.604 nan 8.290 nan 0.000 0.527 555 Y N 0.608 120.713 120.300 -0.326 0.000 2.779 555 Y HA 0.300 4.850 4.550 -0.000 0.000 0.251 555 Y C 1.324 177.153 175.900 -0.117 0.000 1.145 555 Y CA -0.787 57.217 58.100 -0.160 0.000 1.201 555 Y CB 0.440 38.834 38.460 -0.109 0.000 1.281 555 Y HN 0.499 nan 8.280 nan 0.000 0.563 556 S N 0.557 116.235 115.700 -0.036 0.000 2.537 556 S HA 0.364 4.833 4.470 -0.000 0.000 0.286 556 S C 1.433 176.053 174.600 0.033 0.000 1.299 556 S CA 1.298 59.506 58.200 0.013 0.000 1.067 556 S CB 0.199 63.411 63.200 0.020 0.000 0.864 556 S HN 1.007 nan 8.310 nan 0.000 0.494 557 G N 3.482 112.305 108.800 0.039 0.000 2.184 557 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.264 557 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.264 557 G C 0.800 175.734 174.900 0.056 0.000 0.975 557 G CA 0.418 45.548 45.100 0.050 0.000 0.642 557 G HN 1.325 nan 8.290 nan 0.000 0.536 558 G N -0.266 108.572 108.800 0.063 0.000 3.088 558 G HA2 0.408 4.368 3.960 -0.000 0.000 0.217 558 G HA3 0.408 4.368 3.960 -0.000 0.000 0.217 558 G C 0.440 175.367 174.900 0.045 0.000 1.159 558 G CA 1.143 46.296 45.100 0.089 0.000 0.760 558 G HN 1.172 nan 8.290 nan 0.000 0.550 559 D N -0.405 119.988 120.400 -0.011 0.000 2.716 559 D HA -0.162 4.478 4.640 -0.000 0.000 0.239 559 D C -0.126 176.116 176.300 -0.097 0.000 1.125 559 D CA 0.330 54.297 54.000 -0.055 0.000 0.681 559 D CB -1.189 39.590 40.800 -0.035 0.000 1.070 559 D HN 0.109 nan 8.370 nan 0.000 0.432 560 I N 1.343 121.813 120.570 -0.166 0.000 2.377 560 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 560 I C -0.090 175.790 176.117 -0.395 0.000 0.987 560 I CA -0.763 60.330 61.300 -0.345 0.000 1.185 560 I CB 1.162 38.806 38.000 -0.594 0.000 1.341 560 I HN 0.115 nan 8.210 nan 0.000 0.455 561 Y N 5.987 125.978 120.300 -0.515 0.000 2.338 561 Y HA 0.449 4.999 4.550 -0.000 0.000 0.333 561 Y C -0.297 175.319 175.900 -0.474 0.000 0.968 561 Y CA -0.396 57.418 58.100 -0.477 0.000 1.123 561 Y CB 1.040 39.330 38.460 -0.283 0.000 1.165 561 Y HN 0.630 nan 8.280 nan 0.000 0.452 562 H N 0.000 118.550 119.070 -0.866 0.000 2.539 562 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 562 H CA 0.000 55.687 56.048 -0.602 0.000 1.023 562 H CB 0.000 29.413 29.762 -0.582 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496