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 3phe_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI 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 YHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.568 174.600 -0.053 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 2 M N 2.662 122.224 119.600 -0.062 0.000 2.235 2 M HA 0.405 4.885 4.480 -0.000 0.000 0.351 2 M C 1.412 177.612 176.300 -0.166 0.000 1.178 2 M CA 0.263 55.517 55.300 -0.077 0.000 1.143 2 M CB 1.257 33.832 32.600 -0.042 0.000 1.530 2 M HN 0.243 nan 8.290 nan 0.000 0.461 3 S N 3.356 118.905 115.700 -0.252 0.000 2.368 3 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 3 S C 0.059 174.314 174.600 -0.574 0.000 1.029 3 S CA 0.762 58.711 58.200 -0.418 0.000 0.988 3 S CB -0.234 62.631 63.200 -0.559 0.000 0.838 3 S HN 0.659 nan 8.310 nan 0.000 0.462 4 Y N 0.979 121.134 120.300 -0.242 0.000 2.581 4 Y HA 0.588 5.138 4.550 -0.000 0.000 0.345 4 Y C -0.168 175.476 175.900 -0.426 0.000 1.036 4 Y CA -0.727 57.127 58.100 -0.411 0.000 1.042 4 Y CB 2.261 40.400 38.460 -0.535 0.000 1.289 4 Y HN 0.182 nan 8.280 nan 0.000 0.471 5 T N -2.230 112.075 114.554 -0.416 0.000 2.916 5 T HA 0.616 4.966 4.350 -0.000 0.000 0.298 5 T C -1.417 173.028 174.700 -0.425 0.000 1.031 5 T CA -0.875 61.044 62.100 -0.301 0.000 0.993 5 T CB 0.913 69.720 68.868 -0.102 0.000 1.045 5 T HN 0.528 nan 8.240 nan 0.000 0.454 6 W N 1.157 122.513 121.300 0.094 0.000 2.706 6 W HA 0.513 5.173 4.660 -0.000 0.000 0.346 6 W C 1.493 178.043 176.519 0.051 0.000 1.071 6 W CA -0.722 56.664 57.345 0.069 0.000 1.206 6 W CB 1.972 31.456 29.460 0.041 0.000 1.413 6 W HN 0.884 nan 8.180 nan 0.000 0.542 7 T N -2.430 112.300 114.554 0.294 0.000 3.057 7 T HA 0.306 4.656 4.350 -0.000 0.000 0.254 7 T C 1.452 176.238 174.700 0.143 0.000 1.094 7 T CA 0.824 63.026 62.100 0.171 0.000 1.088 7 T CB -0.006 68.941 68.868 0.131 0.000 0.934 7 T HN 1.206 nan 8.240 nan 0.000 0.497 8 G N 1.327 110.224 108.800 0.162 0.000 2.232 8 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.226 8 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.226 8 G C 0.430 175.364 174.900 0.058 0.000 0.996 8 G CA -0.119 45.032 45.100 0.086 0.000 0.626 8 G HN 1.127 nan 8.290 nan 0.000 0.509 9 A N 0.598 123.467 122.820 0.081 0.000 2.466 9 A HA 0.612 4.932 4.320 -0.000 0.000 0.238 9 A C 0.711 178.317 177.584 0.037 0.000 1.074 9 A CA 0.377 52.449 52.037 0.058 0.000 0.774 9 A CB 0.207 19.251 19.000 0.073 0.000 1.015 9 A HN 0.903 nan 8.150 nan 0.000 0.498 10 L N 1.334 122.566 121.223 0.014 0.000 2.357 10 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 10 L C -0.072 176.795 176.870 -0.006 0.000 1.080 10 L CA -0.381 54.451 54.840 -0.015 0.000 0.803 10 L CB 1.109 43.159 42.059 -0.016 0.000 1.174 10 L HN 0.565 nan 8.230 nan 0.000 0.443 11 I N 2.290 122.839 120.570 -0.036 0.000 2.406 11 I HA 0.052 4.222 4.170 -0.000 0.000 0.293 11 I C 0.469 176.583 176.117 -0.005 0.000 1.101 11 I CA 0.020 61.311 61.300 -0.016 0.000 1.334 11 I CB 0.455 38.425 38.000 -0.050 0.000 1.421 11 I HN 0.621 nan 8.210 nan 0.000 0.513 12 T N 5.005 119.566 114.554 0.011 0.000 2.859 12 T HA 0.535 4.885 4.350 -0.000 0.000 0.281 12 T C -2.369 172.347 174.700 0.026 0.000 1.005 12 T CA -2.117 59.992 62.100 0.015 0.000 1.025 12 T CB 1.676 70.553 68.868 0.014 0.000 0.977 12 T HN 0.249 nan 8.240 nan 0.000 0.458 13 P HA 0.196 nan 4.420 nan 0.000 0.272 13 P C 0.415 177.737 177.300 0.037 0.000 1.223 13 P CA -0.629 62.493 63.100 0.038 0.000 0.784 13 P CB 0.942 32.665 31.700 0.037 0.000 0.923 14 C N 1.309 120.636 119.300 0.045 0.000 2.634 14 C HA 0.584 5.044 4.460 -0.000 0.000 0.268 14 C C 0.764 175.774 174.990 0.034 0.000 1.322 14 C CA 0.815 59.857 59.018 0.041 0.000 1.737 14 C CB -1.309 26.463 27.740 0.052 0.000 1.976 14 C HN 0.729 nan 8.230 nan 0.000 0.547 15 A N -0.244 122.599 122.820 0.038 0.000 2.599 15 A HA 0.710 5.030 4.320 -0.000 0.000 0.290 15 A C -0.526 177.085 177.584 0.044 0.000 1.101 15 A CA 0.154 52.213 52.037 0.037 0.000 0.674 15 A CB -0.049 18.973 19.000 0.037 0.000 1.277 15 A HN 1.070 nan 8.150 nan 0.000 0.419 16 A N 0.429 123.276 122.820 0.044 0.000 2.546 16 A HA 0.470 4.790 4.320 -0.000 0.000 0.243 16 A C 0.027 177.652 177.584 0.069 0.000 1.063 16 A CA 0.570 52.638 52.037 0.051 0.000 0.757 16 A CB -0.394 18.634 19.000 0.047 0.000 0.991 16 A HN 0.614 nan 8.150 nan 0.000 0.503 17 E N 2.092 122.338 120.200 0.077 0.000 2.145 17 E HA 0.239 4.589 4.350 -0.000 0.000 0.270 17 E C -0.757 175.923 176.600 0.134 0.000 0.906 17 E CA -0.689 55.771 56.400 0.100 0.000 0.761 17 E CB 1.203 30.952 29.700 0.083 0.000 1.116 17 E HN 0.614 nan 8.360 nan 0.000 0.408 18 E N 1.559 121.876 120.200 0.195 0.000 2.290 18 E HA 0.028 4.378 4.350 -0.000 0.000 0.277 18 E C 0.413 177.225 176.600 0.354 0.000 1.035 18 E CA 0.121 56.686 56.400 0.275 0.000 0.873 18 E CB 1.397 31.307 29.700 0.349 0.000 1.029 18 E HN 0.602 nan 8.360 nan 0.000 0.419 19 S N 2.343 118.230 115.700 0.311 0.000 2.539 19 S HA 0.018 4.488 4.470 -0.000 0.000 0.226 19 S C 0.657 175.497 174.600 0.400 0.000 1.054 19 S CA -0.173 58.201 58.200 0.291 0.000 0.910 19 S CB 0.370 63.684 63.200 0.190 0.000 0.818 19 S HN 0.344 nan 8.310 nan 0.000 0.490 20 K N 1.528 122.154 120.400 0.378 0.000 2.203 20 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 20 K C -0.955 175.813 176.600 0.280 0.000 0.944 20 K CA -1.103 55.389 56.287 0.341 0.000 0.829 20 K CB 1.245 33.867 32.500 0.203 0.000 1.125 20 K HN 0.178 nan 8.250 nan 0.000 0.430 21 L N 3.958 125.346 121.223 0.275 0.000 2.367 21 L HA 0.298 4.638 4.340 -0.000 0.000 0.275 21 L C -2.127 174.710 176.870 -0.055 0.000 1.129 21 L CA -1.164 53.675 54.840 -0.003 0.000 0.839 21 L CB 0.106 42.278 42.059 0.188 0.000 1.133 21 L HN 0.628 nan 8.230 nan 0.000 0.453 22 P HA 0.159 nan 4.420 nan 0.000 0.274 22 P C -0.905 176.291 177.300 -0.174 0.000 1.237 22 P CA -0.408 62.594 63.100 -0.163 0.000 0.793 22 P CB 0.923 32.498 31.700 -0.207 0.000 0.977 23 I N 3.276 123.735 120.570 -0.185 0.000 2.306 23 I HA 0.170 4.340 4.170 -0.000 0.000 0.288 23 I C 0.499 176.521 176.117 -0.157 0.000 1.036 23 I CA -0.399 60.761 61.300 -0.235 0.000 1.221 23 I CB -0.110 37.699 38.000 -0.319 0.000 1.385 23 I HN 0.459 nan 8.210 nan 0.000 0.472 24 N N 5.080 123.698 118.700 -0.138 0.000 2.319 24 N HA 0.358 5.098 4.740 -0.000 0.000 0.305 24 N C 0.411 175.870 175.510 -0.085 0.000 1.103 24 N CA -0.727 52.261 53.050 -0.103 0.000 0.815 24 N CB 1.679 40.106 38.487 -0.100 0.000 1.288 24 N HN 0.397 nan 8.380 nan 0.000 0.493 25 A N 1.282 124.061 122.820 -0.069 0.000 2.234 25 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 25 A C 1.702 179.260 177.584 -0.042 0.000 1.167 25 A CA 0.665 52.669 52.037 -0.055 0.000 0.698 25 A CB -0.653 18.318 19.000 -0.049 0.000 0.779 25 A HN 0.723 nan 8.150 nan 0.000 0.475 26 L N -1.713 119.484 121.223 -0.042 0.000 2.202 26 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 26 L C 2.681 179.572 176.870 0.035 0.000 1.083 26 L CA 1.240 56.068 54.840 -0.019 0.000 0.790 26 L CB -0.107 41.923 42.059 -0.048 0.000 0.942 26 L HN 0.432 nan 8.230 nan 0.000 0.452 27 S N -0.101 115.595 115.700 -0.007 0.000 2.406 27 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 27 S C 1.606 176.208 174.600 0.004 0.000 1.020 27 S CA 1.394 59.592 58.200 -0.003 0.000 0.965 27 S CB -0.181 62.993 63.200 -0.043 0.000 0.798 27 S HN 0.441 nan 8.310 nan 0.000 0.488 28 N N 0.768 119.460 118.700 -0.014 0.000 2.457 28 N HA 0.001 4.741 4.740 -0.000 0.000 0.180 28 N C 1.754 177.265 175.510 0.002 0.000 1.050 28 N CA 1.138 54.182 53.050 -0.009 0.000 0.906 28 N CB -0.083 38.383 38.487 -0.035 0.000 0.968 28 N HN 0.535 nan 8.380 nan 0.000 0.445 29 S N -0.816 114.894 115.700 0.016 0.000 2.414 29 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 29 S C 1.757 176.388 174.600 0.052 0.000 1.022 29 S CA 0.327 58.530 58.200 0.006 0.000 0.958 29 S CB -0.257 62.957 63.200 0.022 0.000 0.797 29 S HN 0.252 nan 8.310 nan 0.000 0.493 30 L N 0.514 121.797 121.223 0.099 0.000 2.102 30 L HA 0.536 4.876 4.340 -0.000 0.000 0.202 30 L C 0.396 177.331 176.870 0.108 0.000 1.076 30 L CA 1.167 56.082 54.840 0.125 0.000 0.761 30 L CB -0.084 41.841 42.059 -0.224 0.000 0.921 30 L HN 0.535 nan 8.230 nan 0.000 0.444 31 L N -1.171 120.078 121.223 0.043 0.000 2.464 31 L HA 0.388 4.728 4.340 -0.000 0.000 0.266 31 L C 0.449 177.343 176.870 0.039 0.000 0.965 31 L CA -0.522 54.336 54.840 0.030 0.000 0.833 31 L CB 1.640 43.724 42.059 0.042 0.000 1.296 31 L HN 0.039 nan 8.230 nan 0.000 0.405 32 R N 1.278 121.776 120.500 -0.004 0.000 2.123 32 R HA 0.164 4.504 4.340 -0.000 0.000 0.209 32 R C 0.109 176.571 176.300 0.270 0.000 1.078 32 R CA 0.220 56.372 56.100 0.088 0.000 1.028 32 R CB 0.080 30.401 30.300 0.036 0.000 0.939 32 R HN 0.648 nan 8.270 nan 0.000 0.463 33 H N 1.733 120.872 119.070 0.116 0.000 3.195 33 H HA 0.007 4.563 4.556 -0.000 0.000 0.241 33 H C 0.663 176.029 175.328 0.063 0.000 1.823 33 H CA -0.336 55.748 56.048 0.060 0.000 1.466 33 H CB -0.189 29.593 29.762 0.033 0.000 1.819 33 H HN 0.494 nan 8.280 nan 0.000 0.575 34 H N -0.744 118.424 119.070 0.164 0.000 2.521 34 H HA -0.057 4.499 4.556 -0.000 0.000 0.286 34 H C 1.484 176.899 175.328 0.145 0.000 1.034 34 H CA 0.431 56.557 56.048 0.131 0.000 1.278 34 H CB 0.120 29.935 29.762 0.087 0.000 1.386 34 H HN 0.372 nan 8.280 nan 0.000 0.567 35 N N 0.536 119.087 118.700 -0.250 0.000 2.520 35 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 35 N C 1.111 176.651 175.510 0.050 0.000 1.068 35 N CA 0.924 53.904 53.050 -0.117 0.000 0.911 35 N CB 0.034 38.402 38.487 -0.198 0.000 0.961 35 N HN 0.560 nan 8.380 nan 0.000 0.446 36 M N -0.173 119.491 119.600 0.106 0.000 2.509 36 M HA 0.084 4.564 4.480 -0.000 0.000 0.250 36 M C 0.078 176.526 176.300 0.247 0.000 1.132 36 M CA 0.264 55.662 55.300 0.163 0.000 1.080 36 M CB 0.770 33.465 32.600 0.158 0.000 1.408 36 M HN -0.272 nan 8.290 nan 0.000 0.484 37 V N 1.869 121.932 119.914 0.249 0.000 2.383 37 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 37 V C -0.769 175.535 176.094 0.349 0.000 1.036 37 V CA -0.657 61.799 62.300 0.259 0.000 0.889 37 V CB 0.036 32.020 31.823 0.269 0.000 0.985 37 V HN 0.276 nan 8.190 nan 0.000 0.459 38 Y N 3.150 123.541 120.300 0.152 0.000 2.570 38 Y HA 0.931 5.481 4.550 -0.000 0.000 0.345 38 Y C -0.255 175.616 175.900 -0.049 0.000 1.014 38 Y CA -1.608 56.566 58.100 0.123 0.000 1.063 38 Y CB 1.770 40.297 38.460 0.113 0.000 1.272 38 Y HN 0.609 nan 8.280 nan 0.000 0.477 39 A N 1.786 124.570 122.820 -0.060 0.000 2.342 39 A HA 0.639 4.959 4.320 -0.000 0.000 0.323 39 A C -0.088 177.511 177.584 0.026 0.000 1.125 39 A CA -0.452 51.382 52.037 -0.339 0.000 0.785 39 A CB 0.315 18.872 19.000 -0.739 0.000 1.221 39 A HN 1.018 nan 8.150 nan 0.000 0.463 40 T N 0.431 115.012 114.554 0.044 0.000 2.918 40 T HA 0.564 4.914 4.350 -0.000 0.000 0.302 40 T C 0.418 175.166 174.700 0.080 0.000 1.045 40 T CA 0.439 62.636 62.100 0.161 0.000 1.114 40 T CB 0.651 69.641 68.868 0.204 0.000 0.965 40 T HN 1.378 nan 8.240 nan 0.000 0.540 41 T N -1.943 112.666 114.554 0.090 0.000 2.778 41 T HA 0.481 4.831 4.350 -0.000 0.000 0.293 41 T C 1.377 176.107 174.700 0.050 0.000 1.144 41 T CA -0.296 61.843 62.100 0.065 0.000 1.010 41 T CB 1.095 70.006 68.868 0.072 0.000 1.325 41 T HN 0.666 nan 8.240 nan 0.000 0.515 42 S N 0.110 115.833 115.700 0.039 0.000 2.419 42 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 42 S C 1.820 176.423 174.600 0.005 0.000 1.016 42 S CA 0.568 58.780 58.200 0.020 0.000 0.974 42 S CB -0.733 62.479 63.200 0.020 0.000 0.786 42 S HN 0.696 nan 8.310 nan 0.000 0.492 43 R N 1.585 122.094 120.500 0.015 0.000 2.211 43 R HA -0.075 4.265 4.340 -0.000 0.000 0.240 43 R C 2.075 178.369 176.300 -0.009 0.000 1.144 43 R CA 1.527 57.630 56.100 0.004 0.000 0.992 43 R CB -0.509 29.801 30.300 0.016 0.000 0.869 43 R HN 0.750 nan 8.270 nan 0.000 0.462 44 S N -1.250 114.448 115.700 -0.003 0.000 2.540 44 S HA 0.258 4.728 4.470 -0.000 0.000 0.218 44 S C 1.742 176.320 174.600 -0.038 0.000 0.977 44 S CA 0.116 58.308 58.200 -0.013 0.000 0.918 44 S CB 0.924 64.132 63.200 0.013 0.000 0.806 44 S HN 0.270 nan 8.310 nan 0.000 0.496 45 A N 2.346 125.135 122.820 -0.052 0.000 1.892 45 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 45 A C 2.311 179.798 177.584 -0.162 0.000 1.188 45 A CA 1.724 53.705 52.037 -0.094 0.000 0.631 45 A CB -1.758 17.180 19.000 -0.103 0.000 0.822 45 A HN 0.672 nan 8.150 nan 0.000 0.447 46 G N -0.506 108.195 108.800 -0.165 0.000 2.462 46 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 46 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 46 G C 1.525 176.329 174.900 -0.161 0.000 1.121 46 G CA 1.055 46.031 45.100 -0.207 0.000 0.758 46 G HN 0.452 nan 8.290 nan 0.000 0.559 47 L N -0.482 120.680 121.223 -0.102 0.000 2.072 47 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 47 L C 2.902 179.738 176.870 -0.057 0.000 1.079 47 L CA 1.088 55.888 54.840 -0.067 0.000 0.752 47 L CB -0.231 41.802 42.059 -0.044 0.000 0.906 47 L HN 0.156 nan 8.230 nan 0.000 0.436 48 R N 0.320 120.782 120.500 -0.064 0.000 2.075 48 R HA -0.156 4.183 4.340 -0.000 0.000 0.232 48 R C 2.209 178.470 176.300 -0.065 0.000 1.126 48 R CA 1.543 57.619 56.100 -0.039 0.000 0.963 48 R CB -0.399 29.883 30.300 -0.030 0.000 0.858 48 R HN 0.343 nan 8.270 nan 0.000 0.435 49 Q N 0.182 119.868 119.800 -0.191 0.000 2.077 49 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 49 Q C 2.029 177.984 176.000 -0.075 0.000 0.989 49 Q CA 2.236 57.859 55.803 -0.299 0.000 0.853 49 Q CB -0.165 28.115 28.738 -0.763 0.000 0.907 49 Q HN 0.358 nan 8.270 nan 0.000 0.418 50 K N 0.582 120.945 120.400 -0.062 0.000 2.097 50 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 50 K C 2.055 178.729 176.600 0.123 0.000 1.049 50 K CA 0.973 57.283 56.287 0.039 0.000 0.933 50 K CB 0.026 32.530 32.500 0.006 0.000 0.717 50 K HN 0.106 nan 8.250 nan 0.000 0.442 51 K N 0.552 121.013 120.400 0.101 0.000 2.002 51 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 51 K C 2.048 178.835 176.600 0.312 0.000 1.048 51 K CA 1.816 58.197 56.287 0.156 0.000 0.930 51 K CB -0.202 32.361 32.500 0.105 0.000 0.714 51 K HN 0.136 nan 8.250 nan 0.000 0.438 52 V N -1.143 118.937 119.914 0.276 0.000 3.461 52 V HA 0.025 4.145 4.120 -0.000 0.000 0.267 52 V C 0.513 176.783 176.094 0.294 0.000 1.186 52 V CA 0.488 62.996 62.300 0.347 0.000 1.154 52 V CB -0.202 31.754 31.823 0.222 0.000 0.802 52 V HN 0.001 nan 8.190 nan 0.000 0.474 53 T N 4.454 119.218 114.554 0.350 0.000 2.781 53 T HA 0.690 5.040 4.350 -0.000 0.000 0.305 53 T C -0.734 174.157 174.700 0.319 0.000 1.001 53 T CA -0.031 62.256 62.100 0.311 0.000 0.950 53 T CB -0.105 69.033 68.868 0.451 0.000 0.955 53 T HN 0.630 nan 8.240 nan 0.000 0.471 54 F N -0.053 120.002 119.950 0.175 0.000 2.741 54 F HA 0.655 5.182 4.527 0.000 0.000 0.313 54 F C -1.046 174.797 175.800 0.071 0.000 1.153 54 F CA -1.799 56.265 58.000 0.107 0.000 0.931 54 F CB 0.842 39.893 39.000 0.086 0.000 1.335 54 F HN 0.229 nan 8.300 nan 0.000 0.460 55 D N 0.601 121.176 120.400 0.292 0.000 2.256 55 D HA 0.489 5.129 4.640 -0.000 0.000 0.250 55 D C -0.923 175.513 176.300 0.226 0.000 1.093 55 D CA -0.113 53.982 54.000 0.158 0.000 0.882 55 D CB 0.892 41.757 40.800 0.109 0.000 1.185 55 D HN 0.565 nan 8.370 nan 0.000 0.437 56 R N 2.887 123.455 120.500 0.115 0.000 2.338 56 R HA 0.439 4.779 4.340 -0.000 0.000 0.317 56 R C -0.869 175.465 176.300 0.057 0.000 0.968 56 R CA -0.661 55.512 56.100 0.121 0.000 0.849 56 R CB 1.013 31.347 30.300 0.058 0.000 1.128 56 R HN 0.426 nan 8.270 nan 0.000 0.448 57 L N 3.020 124.275 121.223 0.054 0.000 2.295 57 L HA 0.464 4.804 4.340 -0.000 0.000 0.285 57 L C -0.563 176.307 176.870 0.001 0.000 1.035 57 L CA -0.147 54.703 54.840 0.017 0.000 0.806 57 L CB 1.608 43.673 42.059 0.010 0.000 1.214 57 L HN 0.682 nan 8.230 nan 0.000 0.426 58 Q N 3.141 122.931 119.800 -0.017 0.000 2.274 58 Q HA 0.563 4.903 4.340 -0.000 0.000 0.268 58 Q C -1.981 173.990 176.000 -0.048 0.000 1.015 58 Q CA -0.449 55.336 55.803 -0.031 0.000 0.775 58 Q CB 2.389 31.103 28.738 -0.041 0.000 1.256 58 Q HN 0.429 nan 8.270 nan 0.000 0.442 59 V N 5.532 125.416 119.914 -0.050 0.000 2.483 59 V HA 0.469 4.589 4.120 -0.000 0.000 0.297 59 V C -0.400 175.676 176.094 -0.029 0.000 1.027 59 V CA -0.662 61.607 62.300 -0.052 0.000 0.855 59 V CB 1.498 33.288 31.823 -0.053 0.000 0.995 59 V HN 0.743 nan 8.190 nan 0.000 0.424 60 L N 4.737 125.920 121.223 -0.067 0.000 2.334 60 L HA 0.750 5.090 4.340 -0.000 0.000 0.275 60 L C -0.301 176.601 176.870 0.053 0.000 1.036 60 L CA -0.567 54.223 54.840 -0.083 0.000 0.807 60 L CB 1.715 43.541 42.059 -0.389 0.000 1.231 60 L HN 0.758 nan 8.230 nan 0.000 0.438 61 D N -1.130 119.386 120.400 0.193 0.000 2.687 61 D HA 0.202 4.842 4.640 -0.000 0.000 0.264 61 D C 0.085 176.464 176.300 0.131 0.000 1.091 61 D CA -0.641 53.441 54.000 0.138 0.000 1.123 61 D CB 0.573 41.454 40.800 0.136 0.000 1.407 61 D HN 0.281 nan 8.370 nan 0.000 0.591 62 D N -1.333 119.070 120.400 0.006 0.000 2.182 62 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 62 D C 1.645 177.934 176.300 -0.018 0.000 0.986 62 D CA 1.183 55.153 54.000 -0.050 0.000 0.847 62 D CB -0.144 40.560 40.800 -0.160 0.000 0.942 62 D HN 0.386 nan 8.370 nan 0.000 0.467 63 H N -0.938 118.200 119.070 0.114 0.000 2.357 63 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 63 H C 1.919 177.279 175.328 0.052 0.000 1.082 63 H CA 0.938 57.040 56.048 0.089 0.000 1.342 63 H CB -0.673 29.169 29.762 0.133 0.000 1.389 63 H HN 0.281 nan 8.280 nan 0.000 0.511 64 Y N 2.084 122.418 120.300 0.057 0.000 2.114 64 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 64 Y C 2.598 178.451 175.900 -0.078 0.000 1.165 64 Y CA 1.747 59.758 58.100 -0.148 0.000 1.148 64 Y CB -0.061 38.266 38.460 -0.221 0.000 0.972 64 Y HN -0.023 nan 8.280 nan 0.000 0.504 65 R N -0.156 120.396 120.500 0.087 0.000 2.148 65 R HA -0.112 4.228 4.340 -0.000 0.000 0.223 65 R C 1.680 177.956 176.300 -0.041 0.000 1.088 65 R CA 1.177 57.283 56.100 0.010 0.000 0.985 65 R CB -0.215 30.129 30.300 0.073 0.000 0.880 65 R HN 0.436 nan 8.270 nan 0.000 0.451 66 D N 0.232 120.624 120.400 -0.012 0.000 2.117 66 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 66 D C 1.984 178.261 176.300 -0.038 0.000 0.982 66 D CA 1.030 55.026 54.000 -0.007 0.000 0.828 66 D CB -0.069 40.754 40.800 0.038 0.000 0.967 66 D HN -0.002 nan 8.370 nan 0.000 0.464 67 V N 1.362 121.230 119.914 -0.076 0.000 2.358 67 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 67 V C 2.492 178.506 176.094 -0.133 0.000 1.047 67 V CA 0.972 63.208 62.300 -0.108 0.000 1.035 67 V CB -0.465 31.252 31.823 -0.176 0.000 0.658 67 V HN 0.116 nan 8.190 nan 0.000 0.452 68 L N 0.497 121.577 121.223 -0.238 0.000 2.083 68 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 68 L C 2.384 179.187 176.870 -0.113 0.000 1.083 68 L CA 2.097 56.803 54.840 -0.224 0.000 0.752 68 L CB -0.789 41.074 42.059 -0.328 0.000 0.899 68 L HN 0.255 nan 8.230 nan 0.000 0.433 69 K N -0.389 119.961 120.400 -0.083 0.000 2.057 69 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 69 K C 1.925 178.506 176.600 -0.031 0.000 1.049 69 K CA 1.926 58.186 56.287 -0.045 0.000 0.931 69 K CB -0.101 32.382 32.500 -0.029 0.000 0.714 69 K HN 0.522 nan 8.250 nan 0.000 0.440 70 E N 0.105 120.291 120.200 -0.024 0.000 2.106 70 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 70 E C 2.086 178.685 176.600 -0.002 0.000 0.984 70 E CA 1.272 57.670 56.400 -0.004 0.000 0.806 70 E CB -0.027 29.682 29.700 0.014 0.000 0.750 70 E HN 0.357 nan 8.360 nan 0.000 0.458 71 M N 0.590 120.186 119.600 -0.007 0.000 2.132 71 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 71 M C 2.107 178.386 176.300 -0.036 0.000 1.065 71 M CA 1.392 56.684 55.300 -0.013 0.000 1.122 71 M CB -0.161 32.432 32.600 -0.012 0.000 1.365 71 M HN -0.048 nan 8.290 nan 0.000 0.411 72 K N 0.493 120.868 120.400 -0.042 0.000 2.057 72 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 72 K C 2.133 178.718 176.600 -0.025 0.000 1.049 72 K CA 1.478 57.742 56.287 -0.037 0.000 0.931 72 K CB -0.313 32.164 32.500 -0.037 0.000 0.714 72 K HN 0.292 nan 8.250 nan 0.000 0.440 73 A N 1.964 124.772 122.820 -0.020 0.000 1.908 73 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 73 A C 1.924 179.498 177.584 -0.015 0.000 1.181 73 A CA 1.599 53.628 52.037 -0.014 0.000 0.627 73 A CB -0.271 18.724 19.000 -0.009 0.000 0.818 73 A HN 0.198 nan 8.150 nan 0.000 0.445 74 K N -0.600 119.788 120.400 -0.020 0.000 2.103 74 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 74 K C 2.259 178.838 176.600 -0.034 0.000 1.052 74 K CA 0.865 57.136 56.287 -0.028 0.000 0.945 74 K CB -0.273 32.205 32.500 -0.037 0.000 0.722 74 K HN 0.420 nan 8.250 nan 0.000 0.443 75 A N 1.111 123.910 122.820 -0.035 0.000 2.024 75 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 75 A C 2.090 179.667 177.584 -0.013 0.000 1.164 75 A CA 1.618 53.639 52.037 -0.027 0.000 0.643 75 A CB -0.425 18.563 19.000 -0.021 0.000 0.806 75 A HN 0.140 nan 8.150 nan 0.000 0.451 76 S N -0.483 115.210 115.700 -0.012 0.000 2.447 76 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 76 S C 1.966 176.563 174.600 -0.005 0.000 1.006 76 S CA 1.600 59.797 58.200 -0.005 0.000 0.957 76 S CB -0.418 62.779 63.200 -0.005 0.000 0.773 76 S HN 0.911 nan 8.310 nan 0.000 0.507 77 T N -0.975 113.572 114.554 -0.011 0.000 3.129 77 T HA 0.211 4.561 4.350 -0.000 0.000 0.251 77 T C 0.427 175.119 174.700 -0.013 0.000 1.117 77 T CA -0.076 62.017 62.100 -0.011 0.000 1.034 77 T CB -0.162 68.697 68.868 -0.015 0.000 0.968 77 T HN 0.001 nan 8.240 nan 0.000 0.526 78 V N 1.620 121.526 119.914 -0.014 0.000 2.481 78 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 78 V C -0.050 176.041 176.094 -0.005 0.000 1.042 78 V CA -0.979 61.311 62.300 -0.016 0.000 0.928 78 V CB 1.543 33.351 31.823 -0.025 0.000 0.986 78 V HN 0.345 nan 8.190 nan 0.000 0.462 79 K N 3.291 123.688 120.400 -0.005 0.000 2.323 79 K HA 0.799 5.119 4.320 -0.000 0.000 0.259 79 K C -0.759 175.843 176.600 0.002 0.000 0.947 79 K CA -0.390 55.898 56.287 0.003 0.000 0.819 79 K CB 1.646 34.149 32.500 0.005 0.000 1.109 79 K HN 0.842 nan 8.250 nan 0.000 0.429 80 A N 3.537 126.363 122.820 0.010 0.000 2.401 80 A HA 0.661 4.981 4.320 -0.000 0.000 0.310 80 A C -1.461 176.138 177.584 0.026 0.000 1.075 80 A CA -0.874 51.169 52.037 0.010 0.000 0.746 80 A CB 1.341 20.342 19.000 0.001 0.000 1.277 80 A HN 0.597 nan 8.150 nan 0.000 0.425 81 K N 0.490 120.909 120.400 0.032 0.000 2.156 81 K HA 0.611 4.931 4.320 -0.000 0.000 0.254 81 K C -0.648 175.983 176.600 0.051 0.000 0.950 81 K CA -0.737 55.574 56.287 0.039 0.000 0.849 81 K CB 1.380 33.899 32.500 0.032 0.000 1.100 81 K HN 0.545 nan 8.250 nan 0.000 0.434 82 L N 2.580 123.834 121.223 0.052 0.000 2.490 82 L HA 0.133 4.473 4.340 -0.000 0.000 0.274 82 L C -0.749 176.123 176.870 0.003 0.000 1.201 82 L CA 0.053 54.920 54.840 0.046 0.000 0.869 82 L CB 0.118 42.208 42.059 0.051 0.000 1.123 82 L HN 0.461 nan 8.230 nan 0.000 0.484 83 L N 4.014 125.226 121.223 -0.018 0.000 2.326 83 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 83 L C 0.452 177.241 176.870 -0.135 0.000 1.092 83 L CA 0.377 55.187 54.840 -0.051 0.000 0.810 83 L CB 1.229 43.266 42.059 -0.038 0.000 1.153 83 L HN 0.871 nan 8.230 nan 0.000 0.439 84 S N 2.445 118.075 115.700 -0.118 0.000 2.589 84 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 84 S C 1.348 175.835 174.600 -0.188 0.000 1.342 84 S CA -0.553 57.558 58.200 -0.148 0.000 1.005 84 S CB 0.744 63.885 63.200 -0.098 0.000 0.909 84 S HN 0.375 nan 8.310 nan 0.000 0.555 85 V N 1.962 121.748 119.914 -0.214 0.000 2.343 85 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 85 V C 2.830 178.816 176.094 -0.180 0.000 1.051 85 V CA 2.110 64.263 62.300 -0.244 0.000 1.036 85 V CB -1.258 30.390 31.823 -0.291 0.000 0.654 85 V HN 0.972 nan 8.190 nan 0.000 0.451 86 E N 0.709 120.827 120.200 -0.137 0.000 2.106 86 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 86 E C 1.902 178.434 176.600 -0.113 0.000 0.984 86 E CA 1.424 57.758 56.400 -0.111 0.000 0.806 86 E CB -0.395 29.256 29.700 -0.082 0.000 0.750 86 E HN 0.723 nan 8.360 nan 0.000 0.458 87 E N 1.317 121.447 120.200 -0.118 0.000 2.047 87 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 87 E C 2.180 178.675 176.600 -0.174 0.000 0.987 87 E CA 1.161 57.485 56.400 -0.127 0.000 0.799 87 E CB -0.184 29.451 29.700 -0.109 0.000 0.752 87 E HN 0.356 nan 8.360 nan 0.000 0.449 88 A N 0.713 123.425 122.820 -0.179 0.000 1.940 88 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 88 A C 2.388 179.869 177.584 -0.171 0.000 1.176 88 A CA 1.239 53.160 52.037 -0.193 0.000 0.631 88 A CB -0.880 18.022 19.000 -0.163 0.000 0.814 88 A HN 0.370 nan 8.150 nan 0.000 0.446 89 C N -0.609 118.603 119.300 -0.147 0.000 2.429 89 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 89 C C 2.650 177.562 174.990 -0.130 0.000 1.262 89 C CA 1.268 60.211 59.018 -0.124 0.000 1.733 89 C CB -0.977 26.695 27.740 -0.113 0.000 2.010 89 C HN 0.604 nan 8.230 nan 0.000 0.483 90 K N 0.566 120.891 120.400 -0.126 0.000 2.209 90 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 90 K C 1.566 178.101 176.600 -0.108 0.000 1.048 90 K CA 0.988 57.214 56.287 -0.102 0.000 0.940 90 K CB -0.229 32.226 32.500 -0.075 0.000 0.729 90 K HN 0.535 nan 8.250 nan 0.000 0.451 91 L N 0.887 122.001 121.223 -0.182 0.000 2.478 91 L HA -0.032 4.308 4.340 -0.000 0.000 0.223 91 L C 0.549 177.294 176.870 -0.209 0.000 1.140 91 L CA 0.354 55.039 54.840 -0.258 0.000 0.842 91 L CB -0.277 41.519 42.059 -0.438 0.000 0.953 91 L HN 0.009 nan 8.230 nan 0.000 0.452 92 T N 1.531 115.978 114.554 -0.178 0.000 2.832 92 T HA 0.208 4.558 4.350 -0.000 0.000 0.296 92 T C -2.291 172.246 174.700 -0.272 0.000 0.968 92 T CA -1.106 60.887 62.100 -0.178 0.000 1.107 92 T CB 1.030 69.814 68.868 -0.141 0.000 0.916 92 T HN -0.133 nan 8.240 nan 0.000 0.517 93 P HA 0.163 nan 4.420 nan 0.000 0.268 93 P C -1.921 175.069 177.300 -0.516 0.000 1.205 93 P CA -1.459 61.375 63.100 -0.443 0.000 0.771 93 P CB 0.164 31.751 31.700 -0.188 0.000 0.858 94 P HA -0.148 nan 4.420 nan 0.000 0.220 94 P C 0.210 177.178 177.300 -0.554 0.000 1.144 94 P CA 1.676 64.363 63.100 -0.689 0.000 0.800 94 P CB -0.195 30.976 31.700 -0.882 0.000 0.772 95 H N -3.038 115.924 119.070 -0.180 0.000 2.581 95 H HA 0.270 4.826 4.556 -0.000 0.000 0.275 95 H C 0.535 175.792 175.328 -0.118 0.000 1.126 95 H CA -0.475 55.501 56.048 -0.120 0.000 1.097 95 H CB 0.204 29.912 29.762 -0.090 0.000 1.626 95 H HN -0.046 nan 8.280 nan 0.000 0.565 96 S N 1.565 117.218 115.700 -0.078 0.000 2.558 96 S HA 0.240 4.710 4.470 -0.000 0.000 0.287 96 S C 0.838 175.391 174.600 -0.078 0.000 1.321 96 S CA -0.435 57.707 58.200 -0.096 0.000 1.048 96 S CB 0.199 63.331 63.200 -0.114 0.000 0.844 96 S HN 0.499 nan 8.310 nan 0.000 0.512 97 A N 4.466 127.220 122.820 -0.110 0.000 2.546 97 A HA 0.253 4.573 4.320 -0.000 0.000 0.243 97 A C 0.530 178.082 177.584 -0.053 0.000 1.063 97 A CA -0.115 51.879 52.037 -0.072 0.000 0.757 97 A CB -0.202 18.749 19.000 -0.083 0.000 0.991 97 A HN 0.879 nan 8.150 nan 0.000 0.503 98 K N 2.180 122.545 120.400 -0.059 0.000 2.276 98 K HA 0.348 4.668 4.320 -0.000 0.000 0.259 98 K C 0.371 176.866 176.600 -0.174 0.000 1.001 98 K CA 0.081 56.298 56.287 -0.116 0.000 0.927 98 K CB 0.463 32.901 32.500 -0.103 0.000 0.969 98 K HN 0.461 nan 8.250 nan 0.000 0.490 99 S N 0.180 115.659 115.700 -0.368 0.000 2.572 99 S HA 0.003 4.473 4.470 -0.000 0.000 0.279 99 S C 0.820 175.198 174.600 -0.370 0.000 1.341 99 S CA -0.512 57.417 58.200 -0.452 0.000 1.043 99 S CB 0.506 63.033 63.200 -1.122 0.000 0.887 99 S HN 0.811 nan 8.310 nan 0.000 0.516 100 K N 2.559 122.724 120.400 -0.391 0.000 2.487 100 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 100 K C -0.204 176.028 176.600 -0.613 0.000 1.027 100 K CA 0.796 56.789 56.287 -0.490 0.000 1.054 100 K CB -0.195 31.960 32.500 -0.574 0.000 0.824 100 K HN 0.567 nan 8.250 nan 0.000 0.510 101 F N 1.432 121.228 119.950 -0.257 0.000 2.837 101 F HA 0.355 4.882 4.527 -0.000 0.000 0.298 101 F C 0.914 176.640 175.800 -0.124 0.000 1.161 101 F CA -0.330 57.538 58.000 -0.220 0.000 1.353 101 F CB 0.893 39.627 39.000 -0.443 0.000 0.951 101 F HN 0.263 nan 8.300 nan 0.000 0.508 102 G N 0.686 109.466 108.800 -0.033 0.000 2.171 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.238 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.238 102 G C -0.431 174.571 174.900 0.171 0.000 1.039 102 G CA 0.140 45.274 45.100 0.058 0.000 0.759 102 G HN 0.605 nan 8.290 nan 0.000 0.501 103 Y N -3.196 117.090 120.300 -0.023 0.000 2.677 103 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 103 Y C 0.314 176.207 175.900 -0.011 0.000 1.196 103 Y CA -0.962 57.130 58.100 -0.014 0.000 1.059 103 Y CB 0.463 38.917 38.460 -0.009 0.000 1.315 103 Y HN 0.778 nan 8.280 nan 0.000 0.455 104 G N -0.212 108.641 108.800 0.089 0.000 3.140 104 G HA2 0.552 4.512 3.960 -0.000 0.000 0.271 104 G HA3 0.552 4.512 3.960 -0.000 0.000 0.271 104 G C 0.214 175.149 174.900 0.058 0.000 1.370 104 G CA -0.758 44.338 45.100 -0.007 0.000 1.014 104 G HN 1.235 nan 8.290 nan 0.000 0.541 105 A N -0.397 122.418 122.820 -0.008 0.000 1.940 105 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 105 A C 2.197 179.751 177.584 -0.048 0.000 1.176 105 A CA 2.396 54.410 52.037 -0.038 0.000 0.631 105 A CB -0.464 18.476 19.000 -0.099 0.000 0.814 105 A HN 0.535 nan 8.150 nan 0.000 0.446 106 K N 0.146 120.522 120.400 -0.040 0.000 2.032 106 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 106 K C 1.520 178.109 176.600 -0.019 0.000 1.048 106 K CA 1.845 58.103 56.287 -0.047 0.000 0.927 106 K CB -0.194 32.290 32.500 -0.027 0.000 0.712 106 K HN 0.519 nan 8.250 nan 0.000 0.441 107 D N -0.310 120.108 120.400 0.030 0.000 2.178 107 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 107 D C 1.883 178.190 176.300 0.012 0.000 0.980 107 D CA 1.011 55.033 54.000 0.037 0.000 0.842 107 D CB -0.074 40.788 40.800 0.104 0.000 0.948 107 D HN 0.025 nan 8.370 nan 0.000 0.472 108 V N 1.553 121.495 119.914 0.047 0.000 2.270 108 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 108 V C 2.514 178.576 176.094 -0.053 0.000 1.043 108 V CA 1.536 63.839 62.300 0.006 0.000 1.014 108 V CB -0.404 31.445 31.823 0.044 0.000 0.645 108 V HN 0.117 nan 8.190 nan 0.000 0.447 109 R N 0.504 120.961 120.500 -0.072 0.000 2.127 109 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 109 R C 1.740 177.993 176.300 -0.078 0.000 1.134 109 R CA 1.433 57.473 56.100 -0.100 0.000 0.975 109 R CB -0.403 29.810 30.300 -0.145 0.000 0.865 109 R HN 0.511 nan 8.270 nan 0.000 0.447 110 N N 0.691 119.354 118.700 -0.061 0.000 2.398 110 N HA 0.074 4.814 4.740 -0.000 0.000 0.188 110 N C 0.281 175.761 175.510 -0.051 0.000 1.122 110 N CA 0.268 53.288 53.050 -0.050 0.000 0.866 110 N CB 0.247 38.711 38.487 -0.038 0.000 0.970 110 N HN 0.144 nan 8.380 nan 0.000 0.462 111 L N 0.566 121.752 121.223 -0.062 0.000 3.717 111 L HA -0.217 4.123 4.340 -0.000 0.000 0.411 111 L C 0.063 176.894 176.870 -0.065 0.000 1.233 111 L CA -0.000 54.798 54.840 -0.070 0.000 0.917 111 L CB -2.703 39.320 42.059 -0.061 0.000 1.902 111 L HN 0.163 nan 8.230 nan 0.000 0.894 112 S N -1.806 113.855 115.700 -0.064 0.000 2.552 112 S HA 0.173 4.643 4.470 -0.000 0.000 0.289 112 S C 1.312 175.862 174.600 -0.084 0.000 1.304 112 S CA 0.205 58.369 58.200 -0.060 0.000 1.063 112 S CB 1.749 64.919 63.200 -0.050 0.000 0.848 112 S HN 0.289 nan 8.310 nan 0.000 0.499 113 S N 2.480 118.145 115.700 -0.058 0.000 2.447 113 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 113 S C 1.753 176.313 174.600 -0.066 0.000 1.006 113 S CA 0.979 59.150 58.200 -0.049 0.000 0.957 113 S CB -0.323 62.863 63.200 -0.022 0.000 0.773 113 S HN 0.859 nan 8.310 nan 0.000 0.507 114 K N 1.572 121.921 120.400 -0.085 0.000 2.001 114 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 114 K C 2.254 178.685 176.600 -0.281 0.000 1.048 114 K CA 1.219 57.440 56.287 -0.110 0.000 0.932 114 K CB -0.366 32.095 32.500 -0.065 0.000 0.715 114 K HN 0.280 nan 8.250 nan 0.000 0.437 115 A N 0.781 123.339 122.820 -0.437 0.000 1.877 115 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 115 A C 2.272 179.572 177.584 -0.472 0.000 1.186 115 A CA 1.754 53.270 52.037 -0.870 0.000 0.620 115 A CB -0.759 17.909 19.000 -0.553 0.000 0.822 115 A HN 0.191 nan 8.150 nan 0.000 0.443 116 V N 1.315 121.068 119.914 -0.268 0.000 2.295 116 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 116 V C 2.530 178.525 176.094 -0.165 0.000 1.049 116 V CA 2.204 64.365 62.300 -0.232 0.000 1.024 116 V CB -1.001 30.737 31.823 -0.142 0.000 0.648 116 V HN 0.797 nan 8.190 nan 0.000 0.447 117 N N -0.491 118.200 118.700 -0.015 0.000 2.120 117 N HA -0.274 4.466 4.740 -0.000 0.000 0.188 117 N C 2.078 177.616 175.510 0.047 0.000 1.024 117 N CA 1.764 54.878 53.050 0.107 0.000 0.852 117 N CB -0.278 38.242 38.487 0.055 0.000 1.003 117 N HN 0.710 nan 8.380 nan 0.000 0.424 118 H N 1.079 120.079 119.070 -0.117 0.000 2.389 118 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 118 H C 2.226 177.521 175.328 -0.055 0.000 1.081 118 H CA 1.140 57.134 56.048 -0.090 0.000 1.345 118 H CB -0.028 29.685 29.762 -0.082 0.000 1.393 118 H HN 0.269 nan 8.280 nan 0.000 0.520 119 I N 0.278 120.753 120.570 -0.159 0.000 2.226 119 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 119 I C 2.318 178.348 176.117 -0.145 0.000 1.100 119 I CA 1.414 62.614 61.300 -0.166 0.000 1.374 119 I CB -0.513 37.374 38.000 -0.187 0.000 1.057 119 I HN 0.346 nan 8.210 nan 0.000 0.413 120 H N 0.184 119.205 119.070 -0.081 0.000 2.352 120 H HA -0.165 4.391 4.556 0.000 0.000 0.299 120 H C 2.559 177.893 175.328 0.010 0.000 1.097 120 H CA 1.885 57.920 56.048 -0.021 0.000 1.311 120 H CB 0.048 29.787 29.762 -0.038 0.000 1.377 120 H HN 0.389 nan 8.280 nan 0.000 0.504 121 S N -0.096 115.618 115.700 0.024 0.000 2.387 121 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 121 S C 2.259 176.801 174.600 -0.097 0.000 1.026 121 S CA 0.962 59.133 58.200 -0.048 0.000 0.972 121 S CB -0.591 62.539 63.200 -0.115 0.000 0.814 121 S HN 0.148 nan 8.310 nan 0.000 0.477 122 V N 1.052 120.849 119.914 -0.195 0.000 2.343 122 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 122 V C 2.243 178.350 176.094 0.022 0.000 1.051 122 V CA 1.881 64.100 62.300 -0.136 0.000 1.036 122 V CB -1.102 30.624 31.823 -0.162 0.000 0.654 122 V HN 0.712 nan 8.190 nan 0.000 0.451 123 W N 1.443 122.685 121.300 -0.098 0.000 2.354 123 W HA -0.228 4.432 4.660 -0.000 0.000 0.315 123 W C 2.564 179.062 176.519 -0.035 0.000 1.206 123 W CA 2.292 59.609 57.345 -0.048 0.000 1.290 123 W CB -0.207 29.241 29.460 -0.020 0.000 1.152 123 W HN 0.228 nan 8.180 nan 0.000 0.489 124 K N 0.659 121.128 120.400 0.116 0.000 2.074 124 K HA -0.304 4.016 4.320 -0.000 0.000 0.209 124 K C 1.700 178.241 176.600 -0.099 0.000 1.048 124 K CA 2.444 58.727 56.287 -0.007 0.000 0.926 124 K CB -0.690 31.835 32.500 0.042 0.000 0.713 124 K HN 0.069 nan 8.250 nan 0.000 0.444 125 D N 0.154 120.503 120.400 -0.084 0.000 2.144 125 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 125 D C 2.047 178.266 176.300 -0.136 0.000 0.978 125 D CA 0.897 54.840 54.000 -0.096 0.000 0.833 125 D CB 0.069 40.820 40.800 -0.081 0.000 0.961 125 D HN 0.236 nan 8.370 nan 0.000 0.470 126 L N 0.015 121.123 121.223 -0.191 0.000 2.083 126 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 126 L C 2.429 179.125 176.870 -0.291 0.000 1.083 126 L CA 0.646 55.337 54.840 -0.249 0.000 0.752 126 L CB -0.395 41.461 42.059 -0.339 0.000 0.899 126 L HN 0.234 nan 8.230 nan 0.000 0.433 127 L N -0.698 120.310 121.223 -0.358 0.000 2.201 127 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 127 L C 2.243 179.010 176.870 -0.172 0.000 1.105 127 L CA 1.243 55.901 54.840 -0.304 0.000 0.775 127 L CB -0.357 41.517 42.059 -0.309 0.000 0.913 127 L HN 0.361 nan 8.230 nan 0.000 0.440 128 E N -1.157 118.960 120.200 -0.137 0.000 2.307 128 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 128 E C 0.080 176.634 176.600 -0.076 0.000 0.975 128 E CA 0.097 56.443 56.400 -0.089 0.000 0.878 128 E CB 0.456 30.114 29.700 -0.070 0.000 0.845 128 E HN 0.167 nan 8.360 nan 0.000 0.488 129 D N 0.519 120.868 120.400 -0.085 0.000 2.481 129 D HA 0.061 4.701 4.640 -0.000 0.000 0.246 129 D C 0.039 176.295 176.300 -0.074 0.000 1.109 129 D CA -0.354 53.606 54.000 -0.066 0.000 0.845 129 D CB 1.464 42.231 40.800 -0.055 0.000 1.160 129 D HN -0.048 nan 8.370 nan 0.000 0.534 130 T N 0.303 114.821 114.554 -0.060 0.000 3.176 130 T HA 0.239 4.589 4.350 -0.000 0.000 0.263 130 T C 0.900 175.575 174.700 -0.043 0.000 1.021 130 T CA -0.066 61.998 62.100 -0.059 0.000 0.905 130 T CB 0.201 69.038 68.868 -0.052 0.000 1.057 130 T HN 0.156 nan 8.240 nan 0.000 0.558 131 V N 0.053 119.945 119.914 -0.035 0.000 3.165 131 V HA 0.187 4.307 4.120 -0.000 0.000 0.231 131 V C 0.907 176.994 176.094 -0.012 0.000 1.365 131 V CA 0.217 62.505 62.300 -0.021 0.000 1.286 131 V CB 0.180 31.994 31.823 -0.016 0.000 1.081 131 V HN 0.432 nan 8.190 nan 0.000 0.477 132 T N 4.387 118.932 114.554 -0.014 0.000 2.831 132 T HA 0.147 4.497 4.350 -0.000 0.000 0.291 132 T C -2.424 172.276 174.700 0.000 0.000 0.981 132 T CA -0.323 61.777 62.100 -0.001 0.000 1.174 132 T CB 0.548 69.414 68.868 -0.003 0.000 0.929 132 T HN 0.171 nan 8.240 nan 0.000 0.532 133 P HA 0.153 nan 4.420 nan 0.000 0.265 133 P C -0.156 177.141 177.300 -0.006 0.000 1.193 133 P CA -0.071 63.039 63.100 0.016 0.000 0.765 133 P CB 0.353 32.100 31.700 0.080 0.000 0.823 134 I N 2.293 122.842 120.570 -0.035 0.000 2.396 134 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 134 I C 0.940 177.036 176.117 -0.034 0.000 0.999 134 I CA -0.470 60.816 61.300 -0.023 0.000 1.310 134 I CB 0.850 38.829 38.000 -0.035 0.000 1.404 134 I HN 0.335 nan 8.210 nan 0.000 0.496 135 D N 4.272 124.668 120.400 -0.007 0.000 2.399 135 D HA 0.212 4.852 4.640 -0.000 0.000 0.241 135 D C -0.317 175.948 176.300 -0.058 0.000 1.133 135 D CA 0.217 54.198 54.000 -0.032 0.000 0.890 135 D CB 0.835 41.632 40.800 -0.006 0.000 1.201 135 D HN 0.634 nan 8.370 nan 0.000 0.432 136 T N -0.759 113.731 114.554 -0.106 0.000 2.883 136 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 136 T C -0.413 174.143 174.700 -0.240 0.000 1.117 136 T CA -0.975 61.029 62.100 -0.160 0.000 1.006 136 T CB 1.537 70.325 68.868 -0.133 0.000 1.191 136 T HN 0.253 nan 8.240 nan 0.000 0.508 137 T N 1.798 116.073 114.554 -0.465 0.000 2.859 137 T HA 0.638 4.988 4.350 -0.000 0.000 0.281 137 T C -0.501 173.936 174.700 -0.438 0.000 1.005 137 T CA -0.655 61.141 62.100 -0.507 0.000 1.025 137 T CB 0.936 69.338 68.868 -0.778 0.000 0.977 137 T HN 0.733 nan 8.240 nan 0.000 0.458 138 I N 3.356 123.818 120.570 -0.181 0.000 2.474 138 I HA 0.565 4.735 4.170 -0.000 0.000 0.294 138 I C -1.159 174.973 176.117 0.026 0.000 1.005 138 I CA -0.900 60.380 61.300 -0.033 0.000 1.113 138 I CB 0.933 38.978 38.000 0.076 0.000 1.289 138 I HN 0.406 nan 8.210 nan 0.000 0.436 139 M N 6.069 125.730 119.600 0.101 0.000 2.550 139 M HA 0.490 4.970 4.480 -0.000 0.000 0.292 139 M C -0.655 175.710 176.300 0.108 0.000 1.221 139 M CA -0.594 54.780 55.300 0.124 0.000 0.873 139 M CB 1.854 34.583 32.600 0.213 0.000 1.727 139 M HN 0.602 nan 8.290 nan 0.000 0.459 140 A N 2.220 125.087 122.820 0.078 0.000 2.320 140 A HA 0.505 4.825 4.320 -0.000 0.000 0.287 140 A C -0.129 177.500 177.584 0.075 0.000 1.181 140 A CA -0.442 51.635 52.037 0.066 0.000 0.831 140 A CB 0.226 19.251 19.000 0.042 0.000 1.102 140 A HN 0.752 nan 8.150 nan 0.000 0.513 141 K N 2.014 122.461 120.400 0.078 0.000 2.270 141 K HA 0.137 4.457 4.320 -0.000 0.000 0.276 141 K C -0.592 176.029 176.600 0.035 0.000 1.023 141 K CA 0.069 56.392 56.287 0.061 0.000 0.955 141 K CB 0.643 33.185 32.500 0.070 0.000 0.975 141 K HN 0.784 nan 8.250 nan 0.000 0.471 142 N N 2.659 121.356 118.700 -0.005 0.000 2.439 142 N HA 0.121 4.861 4.740 -0.000 0.000 0.249 142 N C -1.182 174.227 175.510 -0.169 0.000 1.003 142 N CA -0.345 52.667 53.050 -0.064 0.000 0.942 142 N CB 1.005 39.462 38.487 -0.051 0.000 1.115 142 N HN 0.403 nan 8.380 nan 0.000 0.505 143 E N 1.049 121.104 120.200 -0.241 0.000 2.340 143 E HA 0.389 4.739 4.350 -0.000 0.000 0.273 143 E C -1.064 175.049 176.600 -0.812 0.000 0.891 143 E CA -0.910 55.206 56.400 -0.474 0.000 0.757 143 E CB 2.589 32.067 29.700 -0.370 0.000 1.231 143 E HN 0.108 nan 8.360 nan 0.000 0.439 144 V N 2.908 122.207 119.914 -1.024 0.000 2.481 144 V HA 0.515 4.635 4.120 -0.000 0.000 0.286 144 V C -0.746 174.618 176.094 -1.217 0.000 1.042 144 V CA -0.237 61.462 62.300 -1.002 0.000 0.928 144 V CB 0.229 31.590 31.823 -0.769 0.000 0.986 144 V HN 0.506 nan 8.190 nan 0.000 0.462 145 F N 1.881 121.433 119.950 -0.662 0.000 2.692 145 F HA 0.607 5.134 4.527 -0.000 0.000 0.320 145 F C 0.063 175.625 175.800 -0.396 0.000 1.123 145 F CA -0.788 56.895 58.000 -0.529 0.000 0.961 145 F CB 1.259 39.911 39.000 -0.580 0.000 1.383 145 F HN 0.554 nan 8.300 nan 0.000 0.483 146 C N 2.472 121.841 119.300 0.116 0.000 2.370 146 C HA 0.817 5.277 4.460 -0.000 0.000 0.354 146 C C 0.042 175.247 174.990 0.358 0.000 1.218 146 C CA -0.659 58.477 59.018 0.196 0.000 2.154 146 C CB 0.129 27.942 27.740 0.122 0.000 2.391 146 C HN 0.717 nan 8.230 nan 0.000 0.540 147 V N 4.498 124.637 119.914 0.374 0.000 2.843 147 V HA 0.464 4.584 4.120 -0.000 0.000 0.305 147 V C -0.045 176.128 176.094 0.133 0.000 1.065 147 V CA 0.135 62.589 62.300 0.257 0.000 1.116 147 V CB 0.347 32.236 31.823 0.110 0.000 0.968 147 V HN 1.326 nan 8.190 nan 0.000 0.487 155 K N 3.297 123.716 120.400 0.031 0.000 2.368 155 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 155 K C -1.911 174.727 176.600 0.063 0.000 1.035 155 K CA -1.358 54.925 56.287 -0.007 0.000 0.973 155 K CB 0.478 32.861 32.500 -0.195 0.000 0.957 155 K HN 0.260 nan 8.250 nan 0.000 0.474 156 P HA 0.025 nan 4.420 nan 0.000 0.275 156 P C -0.729 176.615 177.300 0.072 0.000 1.228 156 P CA -0.391 62.731 63.100 0.038 0.000 0.786 156 P CB 0.802 32.504 31.700 0.003 0.000 0.927 157 A N 3.958 126.829 122.820 0.086 0.000 2.520 157 A HA 0.067 4.387 4.320 -0.000 0.000 0.235 157 A C 0.598 178.234 177.584 0.086 0.000 1.065 157 A CA 0.022 52.122 52.037 0.106 0.000 0.764 157 A CB -0.324 18.724 19.000 0.081 0.000 1.002 157 A HN 0.500 nan 8.150 nan 0.000 0.502 158 R N 0.155 120.723 120.500 0.113 0.000 2.582 158 R HA 0.446 4.786 4.340 -0.000 0.000 0.271 158 R C -0.718 175.640 176.300 0.096 0.000 1.078 158 R CA -0.146 56.019 56.100 0.108 0.000 1.127 158 R CB 0.438 30.817 30.300 0.133 0.000 1.038 158 R HN 0.642 nan 8.270 nan 0.000 0.500 159 L N 3.323 124.604 121.223 0.098 0.000 2.295 159 L HA 0.445 4.785 4.340 -0.000 0.000 0.285 159 L C -0.393 176.566 176.870 0.147 0.000 1.035 159 L CA -0.822 54.080 54.840 0.103 0.000 0.806 159 L CB 1.294 43.397 42.059 0.073 0.000 1.214 159 L HN 0.461 nan 8.230 nan 0.000 0.426 160 I N 3.582 124.254 120.570 0.170 0.000 2.441 160 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 160 I C -0.754 175.516 176.117 0.256 0.000 0.994 160 I CA -0.334 61.102 61.300 0.226 0.000 1.144 160 I CB 1.885 40.033 38.000 0.246 0.000 1.314 160 I HN 0.213 nan 8.210 nan 0.000 0.445 161 V N 8.510 128.582 119.914 0.263 0.000 2.525 161 V HA 0.588 4.708 4.120 -0.000 0.000 0.299 161 V C -0.880 175.355 176.094 0.235 0.000 1.034 161 V CA -0.468 61.925 62.300 0.155 0.000 0.863 161 V CB 1.244 33.145 31.823 0.130 0.000 0.999 161 V HN 0.616 nan 8.190 nan 0.000 0.423 162 F N 4.721 124.715 119.950 0.072 0.000 2.631 162 F HA 0.950 5.477 4.527 -0.000 0.000 0.308 162 F C -3.035 172.799 175.800 0.057 0.000 1.097 162 F CA -2.675 55.367 58.000 0.071 0.000 0.952 162 F CB 1.618 40.656 39.000 0.063 0.000 1.307 162 F HN 0.295 nan 8.300 nan 0.000 0.450 163 P HA 0.175 nan 4.420 nan 0.000 0.279 163 P C -1.103 176.336 177.300 0.232 0.000 1.276 163 P CA -0.115 63.072 63.100 0.145 0.000 0.801 163 P CB 1.113 32.898 31.700 0.141 0.000 1.127 164 D N -0.834 119.670 120.400 0.173 0.000 2.382 164 D HA -0.025 4.615 4.640 -0.000 0.000 0.240 164 D C 1.334 177.754 176.300 0.201 0.000 1.146 164 D CA -0.348 53.766 54.000 0.190 0.000 0.897 164 D CB 0.311 41.250 40.800 0.231 0.000 1.197 164 D HN 0.091 nan 8.370 nan 0.000 0.432 165 L N 3.349 124.658 121.223 0.143 0.000 2.043 165 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 165 L C 2.059 179.051 176.870 0.203 0.000 1.075 165 L CA 2.555 57.465 54.840 0.117 0.000 0.752 165 L CB -1.097 40.965 42.059 0.005 0.000 0.891 165 L HN 0.675 nan 8.230 nan 0.000 0.432 166 G N -1.264 107.731 108.800 0.324 0.000 2.442 166 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 166 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 166 G C 1.517 176.552 174.900 0.226 0.000 1.141 166 G CA 1.086 46.429 45.100 0.405 0.000 0.763 166 G HN 0.368 nan 8.290 nan 0.000 0.554 167 V N 0.689 120.728 119.914 0.209 0.000 2.358 167 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 167 V C 2.904 179.086 176.094 0.147 0.000 1.047 167 V CA 1.846 64.238 62.300 0.153 0.000 1.035 167 V CB -0.460 31.445 31.823 0.137 0.000 0.658 167 V HN 0.327 nan 8.190 nan 0.000 0.452 168 R N -0.178 120.412 120.500 0.150 0.000 2.105 168 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 168 R C 2.185 178.545 176.300 0.101 0.000 1.135 168 R CA 1.474 57.652 56.100 0.130 0.000 0.967 168 R CB -0.620 29.745 30.300 0.108 0.000 0.861 168 R HN 0.430 nan 8.270 nan 0.000 0.442 169 V N 0.210 120.177 119.914 0.089 0.000 2.515 169 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 169 V C 2.423 178.541 176.094 0.039 0.000 1.058 169 V CA 1.384 63.706 62.300 0.037 0.000 1.064 169 V CB -0.405 31.432 31.823 0.024 0.000 0.675 169 V HN 0.442 nan 8.190 nan 0.000 0.461 170 C N -0.148 119.217 119.300 0.109 0.000 2.440 170 C HA -0.108 4.351 4.460 -0.000 0.000 0.278 170 C C 2.661 177.800 174.990 0.248 0.000 1.295 170 C CA 0.693 59.838 59.018 0.211 0.000 1.738 170 C CB -0.874 27.063 27.740 0.329 0.000 1.987 170 C HN 0.614 nan 8.230 nan 0.000 0.492 171 E N 0.936 121.254 120.200 0.197 0.000 2.058 171 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 171 E C 2.128 178.843 176.600 0.191 0.000 0.997 171 E CA 1.359 57.889 56.400 0.215 0.000 0.801 171 E CB -0.126 29.710 29.700 0.227 0.000 0.746 171 E HN 0.625 nan 8.360 nan 0.000 0.450 172 K N 0.342 120.825 120.400 0.137 0.000 2.009 172 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 172 K C 2.217 178.879 176.600 0.104 0.000 1.049 172 K CA 1.606 57.966 56.287 0.121 0.000 0.929 172 K CB -0.148 32.345 32.500 -0.013 0.000 0.714 172 K HN 0.105 nan 8.250 nan 0.000 0.440 173 M N 0.280 119.891 119.600 0.018 0.000 2.082 173 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 173 M C 2.429 178.770 176.300 0.068 0.000 1.069 173 M CA 1.897 57.159 55.300 -0.064 0.000 1.102 173 M CB -0.426 31.972 32.600 -0.337 0.000 1.336 173 M HN 0.256 nan 8.290 nan 0.000 0.404 174 A N -0.641 122.310 122.820 0.218 0.000 1.970 174 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 174 A C 1.875 179.550 177.584 0.152 0.000 1.170 174 A CA 1.126 53.337 52.037 0.290 0.000 0.645 174 A CB -0.137 19.089 19.000 0.376 0.000 0.816 174 A HN 0.510 nan 8.150 nan 0.000 0.447 175 L N -3.672 117.626 121.223 0.126 0.000 3.076 175 L HA 0.177 4.517 4.340 -0.000 0.000 0.271 175 L C 1.882 178.768 176.870 0.028 0.000 1.152 175 L CA 0.070 54.923 54.840 0.022 0.000 0.996 175 L CB -0.018 42.034 42.059 -0.012 0.000 1.453 175 L HN 0.402 nan 8.230 nan 0.000 0.571 176 Y N 1.738 122.049 120.300 0.019 0.000 2.114 176 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 176 Y C 2.212 178.141 175.900 0.049 0.000 1.165 176 Y CA 2.401 60.531 58.100 0.050 0.000 1.148 176 Y CB 0.032 38.516 38.460 0.040 0.000 0.972 176 Y HN 0.234 nan 8.280 nan 0.000 0.504 177 D N -0.818 119.610 120.400 0.047 0.000 2.144 177 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 177 D C 2.162 178.396 176.300 -0.111 0.000 0.978 177 D CA 1.379 55.361 54.000 -0.029 0.000 0.833 177 D CB -0.174 40.659 40.800 0.055 0.000 0.961 177 D HN 0.266 nan 8.370 nan 0.000 0.470 178 V N 0.493 120.340 119.914 -0.112 0.000 2.295 178 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 178 V C 2.666 178.630 176.094 -0.217 0.000 1.049 178 V CA 1.766 63.971 62.300 -0.158 0.000 1.024 178 V CB -0.671 31.019 31.823 -0.222 0.000 0.648 178 V HN 0.339 nan 8.190 nan 0.000 0.447 179 V N -2.637 117.122 119.914 -0.257 0.000 3.141 179 V HA -0.047 4.073 4.120 -0.000 0.000 0.265 179 V C 1.960 177.867 176.094 -0.311 0.000 1.126 179 V CA 1.920 64.057 62.300 -0.272 0.000 1.141 179 V CB -0.288 31.393 31.823 -0.236 0.000 0.743 179 V HN 0.442 nan 8.190 nan 0.000 0.492 180 S N 0.863 116.380 115.700 -0.306 0.000 2.478 180 S HA -0.001 4.469 4.470 -0.000 0.000 0.222 180 S C 1.857 176.349 174.600 -0.180 0.000 1.008 180 S CA 1.306 59.352 58.200 -0.256 0.000 0.928 180 S CB 0.128 63.152 63.200 -0.294 0.000 0.781 180 S HN 0.953 nan 8.310 nan 0.000 0.518 181 T N -1.450 112.993 114.554 -0.184 0.000 3.028 181 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 181 T C 1.589 176.179 174.700 -0.184 0.000 0.979 181 T CA -0.290 61.722 62.100 -0.147 0.000 1.004 181 T CB -0.458 68.353 68.868 -0.095 0.000 1.120 181 T HN 0.144 nan 8.240 nan 0.000 0.482 182 L N 2.295 123.406 121.223 -0.187 0.000 1.994 182 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 182 L C -0.914 175.793 176.870 -0.271 0.000 1.071 182 L CA 2.146 56.886 54.840 -0.166 0.000 0.745 182 L CB -1.553 40.458 42.059 -0.079 0.000 0.892 182 L HN 0.151 nan 8.230 nan 0.000 0.431 183 P HA -0.195 nan 4.420 nan 0.000 0.216 183 P C 1.601 178.469 177.300 -0.720 0.000 1.150 183 P CA 1.198 63.899 63.100 -0.664 0.000 0.837 183 P CB -0.113 30.933 31.700 -1.091 0.000 0.786 184 Q N -0.102 119.306 119.800 -0.654 0.000 2.079 184 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 184 Q C 1.996 177.860 176.000 -0.226 0.000 0.974 184 Q CA 1.395 56.986 55.803 -0.354 0.000 0.840 184 Q CB -0.790 27.834 28.738 -0.190 0.000 0.898 184 Q HN 0.084 nan 8.270 nan 0.000 0.430 185 V N 0.110 119.902 119.914 -0.204 0.000 2.358 185 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 185 V C 2.534 178.541 176.094 -0.146 0.000 1.047 185 V CA 1.364 63.581 62.300 -0.138 0.000 1.035 185 V CB -0.500 31.259 31.823 -0.107 0.000 0.658 185 V HN 0.107 nan 8.190 nan 0.000 0.452 186 V N -0.564 119.232 119.914 -0.195 0.000 2.358 186 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 186 V C 2.075 178.001 176.094 -0.280 0.000 1.047 186 V CA 2.222 64.401 62.300 -0.202 0.000 1.035 186 V CB -0.426 31.265 31.823 -0.219 0.000 0.658 186 V HN 0.484 nan 8.190 nan 0.000 0.452 187 M N -1.413 117.963 119.600 -0.374 0.000 2.414 187 M HA 0.357 4.837 4.480 -0.000 0.000 0.251 187 M C 1.458 177.639 176.300 -0.198 0.000 1.116 187 M CA 0.742 55.743 55.300 -0.499 0.000 1.056 187 M CB 0.457 32.687 32.600 -0.616 0.000 1.388 187 M HN 0.454 nan 8.290 nan 0.000 0.487 188 G N 1.745 110.461 108.800 -0.139 0.000 2.611 188 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.301 188 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.301 188 G C 0.841 175.698 174.900 -0.072 0.000 1.233 188 G CA 0.875 45.933 45.100 -0.071 0.000 0.993 188 G HN 0.519 nan 8.290 nan 0.000 0.553 189 S N -0.652 115.027 115.700 -0.034 0.000 2.469 189 S HA 0.034 4.504 4.470 -0.000 0.000 0.238 189 S C 2.217 176.699 174.600 -0.197 0.000 0.998 189 S CA 2.022 60.149 58.200 -0.122 0.000 0.957 189 S CB -0.143 63.079 63.200 0.036 0.000 0.764 189 S HN 1.010 nan 8.310 nan 0.000 0.514 190 S N 0.182 115.878 115.700 -0.005 0.000 2.489 190 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 190 S C 0.279 174.893 174.600 0.025 0.000 0.995 190 S CA -0.053 58.195 58.200 0.080 0.000 0.934 190 S CB -0.402 62.932 63.200 0.223 0.000 0.771 190 S HN 0.700 nan 8.310 nan 0.000 0.522 191 Y N 2.939 123.119 120.300 -0.199 0.000 2.531 191 Y HA 0.448 4.998 4.550 -0.000 0.000 0.347 191 Y C 1.240 176.967 175.900 -0.288 0.000 1.024 191 Y CA -1.263 56.700 58.100 -0.229 0.000 1.306 191 Y CB 0.117 38.432 38.460 -0.242 0.000 1.149 191 Y HN 0.047 nan 8.280 nan 0.000 0.527 192 G N 4.502 112.884 108.800 -0.696 0.000 2.448 192 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 192 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 192 G C 0.941 175.347 174.900 -0.824 0.000 1.135 192 G CA 0.125 44.855 45.100 -0.616 0.000 0.784 192 G HN 0.641 nan 8.290 nan 0.000 0.543 193 F N 1.241 120.525 119.950 -1.110 0.000 2.802 193 F HA 0.087 4.614 4.527 -0.000 0.000 0.300 193 F C 2.691 178.264 175.800 -0.378 0.000 1.168 193 F CA 0.659 58.138 58.000 -0.869 0.000 1.433 193 F CB 0.069 38.521 39.000 -0.913 0.000 1.115 193 F HN 0.354 nan 8.300 nan 0.000 0.582 194 Q N -0.762 118.808 119.800 -0.385 0.000 2.425 194 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 194 Q C -0.658 175.201 176.000 -0.235 0.000 0.933 194 Q CA 0.598 56.260 55.803 -0.234 0.000 0.939 194 Q CB -0.174 28.334 28.738 -0.382 0.000 1.044 194 Q HN 0.295 nan 8.270 nan 0.000 0.513 195 Y N 1.883 122.198 120.300 0.025 0.000 2.341 195 Y HA 0.301 4.851 4.550 -0.000 0.000 0.337 195 Y C 0.605 176.450 175.900 -0.092 0.000 1.014 195 Y CA -1.198 56.876 58.100 -0.043 0.000 1.111 195 Y CB 1.528 39.913 38.460 -0.126 0.000 1.194 195 Y HN 0.109 nan 8.280 nan 0.000 0.462 196 S N 3.088 118.618 115.700 -0.284 0.000 2.606 196 S HA 0.170 4.640 4.470 -0.000 0.000 0.257 196 S C -1.920 172.380 174.600 -0.499 0.000 1.327 196 S CA -0.897 56.660 58.200 -1.071 0.000 0.984 196 S CB 1.016 63.594 63.200 -1.036 0.000 0.941 196 S HN 0.439 nan 8.310 nan 0.000 0.576 197 P HA 0.018 nan 4.420 nan 0.000 0.215 197 P C 1.739 178.946 177.300 -0.154 0.000 1.153 197 P CA 1.738 64.699 63.100 -0.232 0.000 0.853 197 P CB -0.579 31.017 31.700 -0.174 0.000 0.788 198 G N -0.335 108.343 108.800 -0.205 0.000 2.422 198 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 198 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 198 G C 1.543 176.380 174.900 -0.106 0.000 1.146 198 G CA 0.613 45.649 45.100 -0.108 0.000 0.769 198 G HN 0.310 nan 8.290 nan 0.000 0.547 199 Q N -0.528 119.195 119.800 -0.128 0.000 2.119 199 Q HA -0.002 4.338 4.340 -0.000 0.000 0.201 199 Q C 2.586 178.445 176.000 -0.236 0.000 0.972 199 Q CA 0.976 56.732 55.803 -0.078 0.000 0.847 199 Q CB -0.136 28.653 28.738 0.084 0.000 0.903 199 Q HN 0.481 nan 8.270 nan 0.000 0.433 200 R N 0.378 120.748 120.500 -0.218 0.000 2.073 200 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 200 R C 2.035 178.215 176.300 -0.200 0.000 1.134 200 R CA 1.366 57.289 56.100 -0.295 0.000 0.952 200 R CB -0.155 30.078 30.300 -0.112 0.000 0.850 200 R HN 0.099 nan 8.270 nan 0.000 0.433 201 V N 1.331 121.166 119.914 -0.132 0.000 2.407 201 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 201 V C 2.365 178.371 176.094 -0.147 0.000 1.055 201 V CA 2.213 64.445 62.300 -0.114 0.000 1.049 201 V CB -0.579 31.217 31.823 -0.045 0.000 0.662 201 V HN 0.500 nan 8.190 nan 0.000 0.455 202 E N -0.331 119.797 120.200 -0.121 0.000 2.072 202 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 202 E C 2.125 178.651 176.600 -0.122 0.000 0.985 202 E CA 1.455 57.789 56.400 -0.110 0.000 0.801 202 E CB -0.185 29.482 29.700 -0.055 0.000 0.750 202 E HN 0.546 nan 8.360 nan 0.000 0.452 203 F N 1.259 121.019 119.950 -0.316 0.000 2.146 203 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 203 F C 1.904 177.565 175.800 -0.232 0.000 1.096 203 F CA 1.227 59.033 58.000 -0.324 0.000 1.275 203 F CB -0.173 38.449 39.000 -0.631 0.000 1.008 203 F HN 0.003 nan 8.300 nan 0.000 0.480 204 L N -0.819 120.253 121.223 -0.252 0.000 2.046 204 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 204 L C 2.381 179.095 176.870 -0.260 0.000 1.077 204 L CA 1.028 55.707 54.840 -0.268 0.000 0.747 204 L CB -0.806 41.148 42.059 -0.175 0.000 0.896 204 L HN 0.005 nan 8.230 nan 0.000 0.432 205 V N 0.038 119.778 119.914 -0.290 0.000 2.295 205 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 205 V C 2.206 178.170 176.094 -0.218 0.000 1.049 205 V CA 1.847 63.944 62.300 -0.339 0.000 1.024 205 V CB -0.623 30.864 31.823 -0.560 0.000 0.648 205 V HN 0.484 nan 8.190 nan 0.000 0.447 206 N N -0.078 118.488 118.700 -0.223 0.000 2.188 206 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 206 N C 1.917 177.310 175.510 -0.195 0.000 1.018 206 N CA 1.780 54.728 53.050 -0.170 0.000 0.858 206 N CB -0.573 37.831 38.487 -0.138 0.000 0.989 206 N HN 0.439 nan 8.380 nan 0.000 0.426 207 T N 0.571 114.922 114.554 -0.338 0.000 2.720 207 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 207 T C 1.461 176.064 174.700 -0.161 0.000 1.037 207 T CA 0.846 62.736 62.100 -0.351 0.000 1.144 207 T CB -0.184 68.332 68.868 -0.587 0.000 0.864 207 T HN 0.455 nan 8.240 nan 0.000 0.444 208 W N 1.873 123.008 121.300 -0.274 0.000 2.418 208 W HA 0.008 4.668 4.660 -0.000 0.000 0.292 208 W C 1.720 178.149 176.519 -0.149 0.000 1.213 208 W CA 0.886 58.113 57.345 -0.197 0.000 1.283 208 W CB -0.148 29.194 29.460 -0.196 0.000 1.119 208 W HN 0.226 nan 8.180 nan 0.000 0.542 209 K N 0.310 120.746 120.400 0.060 0.000 2.366 209 K HA -0.099 4.221 4.320 -0.000 0.000 0.198 209 K C 2.175 178.733 176.600 -0.070 0.000 1.044 209 K CA 1.443 57.735 56.287 0.008 0.000 0.973 209 K CB -0.107 32.399 32.500 0.010 0.000 0.767 209 K HN 0.021 nan 8.250 nan 0.000 0.475 210 S N 0.179 115.817 115.700 -0.103 0.000 2.527 210 S HA 0.056 4.526 4.470 -0.000 0.000 0.222 210 S C 0.484 175.008 174.600 -0.126 0.000 0.985 210 S CA 0.082 58.221 58.200 -0.102 0.000 0.921 210 S CB 0.087 63.225 63.200 -0.103 0.000 0.772 210 S HN -0.078 nan 8.310 nan 0.000 0.529 211 K N 2.195 122.481 120.400 -0.189 0.000 2.249 211 K HA 0.321 4.641 4.320 -0.000 0.000 0.280 211 K C 0.722 177.213 176.600 -0.182 0.000 1.033 211 K CA -0.266 55.894 56.287 -0.212 0.000 0.946 211 K CB 1.005 33.305 32.500 -0.333 0.000 1.005 211 K HN 0.246 nan 8.250 nan 0.000 0.469 212 K N 1.147 121.467 120.400 -0.134 0.000 2.009 212 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 212 K C 0.727 177.256 176.600 -0.118 0.000 1.049 212 K CA 1.272 57.498 56.287 -0.100 0.000 0.929 212 K CB 0.052 32.507 32.500 -0.074 0.000 0.714 212 K HN 0.525 nan 8.250 nan 0.000 0.440 213 N N 0.803 119.416 118.700 -0.144 0.000 2.640 213 N HA 0.181 4.921 4.740 -0.000 0.000 0.262 213 N C -2.937 172.443 175.510 -0.217 0.000 1.174 213 N CA -1.539 51.426 53.050 -0.141 0.000 0.791 213 N CB 1.537 39.979 38.487 -0.075 0.000 1.279 213 N HN -0.117 nan 8.380 nan 0.000 0.535 214 P HA 0.142 nan 4.420 nan 0.000 0.275 214 P C -0.774 176.210 177.300 -0.527 0.000 1.227 214 P CA -0.287 62.342 63.100 -0.785 0.000 0.781 214 P CB 1.272 31.856 31.700 -1.861 0.000 0.906 215 M N 2.047 121.377 119.600 -0.450 0.000 2.550 215 M HA 0.702 5.182 4.480 -0.000 0.000 0.292 215 M C -1.204 174.974 176.300 -0.203 0.000 1.221 215 M CA -0.403 54.699 55.300 -0.331 0.000 0.873 215 M CB 2.543 35.009 32.600 -0.224 0.000 1.727 215 M HN 0.579 nan 8.290 nan 0.000 0.459 216 G N 2.848 111.637 108.800 -0.019 0.000 2.690 216 G HA2 0.824 4.784 3.960 -0.000 0.000 0.291 216 G HA3 0.824 4.784 3.960 -0.000 0.000 0.291 216 G C -2.071 172.902 174.900 0.122 0.000 1.403 216 G CA -0.648 44.497 45.100 0.074 0.000 0.864 216 G HN 0.860 nan 8.290 nan 0.000 0.480 217 F N -0.556 119.356 119.950 -0.063 0.000 2.678 217 F HA 0.777 5.304 4.527 -0.000 0.000 0.308 217 F C -0.234 175.556 175.800 -0.017 0.000 1.118 217 F CA -1.351 56.615 58.000 -0.055 0.000 0.959 217 F CB 1.315 40.265 39.000 -0.084 0.000 1.305 217 F HN 0.652 nan 8.300 nan 0.000 0.443 218 S N 1.216 117.014 115.700 0.164 0.000 2.578 218 S HA 0.615 5.085 4.470 -0.000 0.000 0.283 218 S C -1.499 173.331 174.600 0.383 0.000 1.195 218 S CA -0.559 57.725 58.200 0.139 0.000 1.050 218 S CB 1.580 64.829 63.200 0.083 0.000 1.012 218 S HN 0.832 nan 8.310 nan 0.000 0.511 219 Y N 1.469 121.908 120.300 0.232 0.000 2.328 219 Y HA 0.428 4.978 4.550 -0.000 0.000 0.336 219 Y C -0.947 175.083 175.900 0.217 0.000 0.960 219 Y CA -0.930 57.360 58.100 0.317 0.000 1.134 219 Y CB 1.403 40.159 38.460 0.492 0.000 1.166 219 Y HN 0.868 nan 8.280 nan 0.000 0.464 220 D N 4.555 124.811 120.400 -0.240 0.000 2.443 220 D HA 0.199 4.839 4.640 -0.000 0.000 0.221 220 D C -0.722 175.445 176.300 -0.221 0.000 1.097 220 D CA -0.128 53.791 54.000 -0.134 0.000 0.865 220 D CB 0.819 41.567 40.800 -0.087 0.000 1.034 220 D HN 0.449 nan 8.370 nan 0.000 0.511 221 T N 3.725 118.310 114.554 0.051 0.000 2.870 221 T HA 0.081 4.431 4.350 -0.000 0.000 0.300 221 T C 0.509 175.301 174.700 0.154 0.000 0.989 221 T CA -0.354 61.864 62.100 0.197 0.000 1.139 221 T CB 0.613 69.828 68.868 0.578 0.000 0.920 221 T HN 0.302 nan 8.240 nan 0.000 0.537 222 R N 2.436 122.989 120.500 0.089 0.000 2.343 222 R HA 0.117 4.457 4.340 -0.000 0.000 0.326 222 R C 0.279 176.675 176.300 0.160 0.000 1.055 222 R CA -0.163 55.976 56.100 0.066 0.000 0.961 222 R CB -0.694 29.587 30.300 -0.032 0.000 0.978 222 R HN 0.961 nan 8.270 nan 0.000 0.443 223 C N 6.341 125.762 119.300 0.201 0.000 3.514 223 C HA -0.189 4.271 4.460 -0.000 0.000 0.286 223 C C 1.232 176.432 174.990 0.349 0.000 1.302 223 C CA 0.149 59.334 59.018 0.279 0.000 2.239 223 C CB -2.379 25.559 27.740 0.330 0.000 1.429 223 C HN 1.061 nan 8.230 nan 0.000 0.565 224 F N 1.803 121.869 119.950 0.194 0.000 2.091 224 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 224 F C 1.813 177.727 175.800 0.190 0.000 1.103 224 F CA 2.505 60.622 58.000 0.195 0.000 1.228 224 F CB -0.100 39.004 39.000 0.173 0.000 0.984 224 F HN 0.561 nan 8.300 nan 0.000 0.477 225 D N -0.475 120.168 120.400 0.405 0.000 2.190 225 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 225 D C 2.396 178.771 176.300 0.125 0.000 0.992 225 D CA 1.582 55.748 54.000 0.276 0.000 0.854 225 D CB -0.390 40.575 40.800 0.274 0.000 0.936 225 D HN 0.248 nan 8.370 nan 0.000 0.462 226 S N -0.775 115.018 115.700 0.156 0.000 2.461 226 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 226 S C 1.999 176.565 174.600 -0.057 0.000 1.005 226 S CA 1.162 59.372 58.200 0.017 0.000 0.942 226 S CB -0.042 63.185 63.200 0.046 0.000 0.776 226 S HN 0.512 nan 8.310 nan 0.000 0.514 227 T N -0.396 114.196 114.554 0.064 0.000 3.067 227 T HA 0.135 4.485 4.350 -0.000 0.000 0.261 227 T C 0.612 175.230 174.700 -0.136 0.000 1.110 227 T CA 0.032 62.156 62.100 0.038 0.000 1.113 227 T CB -0.393 68.471 68.868 -0.007 0.000 0.917 227 T HN 0.027 nan 8.240 nan 0.000 0.499 228 V N 4.087 123.878 119.914 -0.206 0.000 2.479 228 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 228 V C 1.135 177.173 176.094 -0.094 0.000 1.031 228 V CA -0.271 61.932 62.300 -0.163 0.000 1.038 228 V CB 0.105 31.873 31.823 -0.091 0.000 0.981 228 V HN 0.713 nan 8.190 nan 0.000 0.478 229 T N 1.032 115.546 114.554 -0.067 0.000 2.881 229 T HA 0.347 4.697 4.350 -0.000 0.000 0.278 229 T C 0.965 175.645 174.700 -0.033 0.000 0.982 229 T CA -0.642 61.425 62.100 -0.055 0.000 0.989 229 T CB 1.327 70.169 68.868 -0.043 0.000 1.058 229 T HN 0.641 nan 8.240 nan 0.000 0.529 230 E N 0.405 120.586 120.200 -0.032 0.000 2.118 230 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 230 E C 1.954 178.557 176.600 0.004 0.000 0.992 230 E CA 1.278 57.673 56.400 -0.009 0.000 0.804 230 E CB -0.229 29.464 29.700 -0.011 0.000 0.741 230 E HN 0.709 nan 8.360 nan 0.000 0.458 231 N N 0.742 119.439 118.700 -0.004 0.000 2.120 231 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 231 N C 1.310 176.834 175.510 0.023 0.000 1.024 231 N CA 1.437 54.489 53.050 0.005 0.000 0.852 231 N CB 0.079 38.560 38.487 -0.010 0.000 1.003 231 N HN 0.056 nan 8.380 nan 0.000 0.424 232 D N 0.189 120.602 120.400 0.022 0.000 2.104 232 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 232 D C 1.889 178.207 176.300 0.031 0.000 0.994 232 D CA 0.965 54.993 54.000 0.046 0.000 0.830 232 D CB -0.275 40.547 40.800 0.037 0.000 0.959 232 D HN 0.429 nan 8.370 nan 0.000 0.452 233 I N 0.457 121.045 120.570 0.030 0.000 2.394 233 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 233 I C 2.440 178.579 176.117 0.036 0.000 1.136 233 I CA 0.802 62.128 61.300 0.044 0.000 1.425 233 I CB -0.078 37.968 38.000 0.078 0.000 1.079 233 I HN -0.102 nan 8.210 nan 0.000 0.425 234 R N 0.052 120.570 120.500 0.030 0.000 2.115 234 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 234 R C 2.310 178.602 176.300 -0.013 0.000 1.100 234 R CA 0.857 56.970 56.100 0.021 0.000 0.980 234 R CB -0.222 30.091 30.300 0.022 0.000 0.875 234 R HN 0.196 nan 8.270 nan 0.000 0.445 235 V N 1.547 121.454 119.914 -0.011 0.000 2.358 235 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 235 V C 1.917 177.933 176.094 -0.130 0.000 1.047 235 V CA 1.798 64.079 62.300 -0.032 0.000 1.035 235 V CB -0.437 31.405 31.823 0.032 0.000 0.658 235 V HN 0.351 nan 8.190 nan 0.000 0.452 236 E N -0.049 120.046 120.200 -0.176 0.000 2.049 236 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 236 E C 2.343 178.532 176.600 -0.684 0.000 1.007 236 E CA 1.495 57.638 56.400 -0.428 0.000 0.809 236 E CB -0.302 29.178 29.700 -0.366 0.000 0.749 236 E HN 0.549 nan 8.360 nan 0.000 0.450 237 E N 0.913 120.904 120.200 -0.349 0.000 2.130 237 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 237 E C 2.149 178.689 176.600 -0.101 0.000 0.998 237 E CA 1.697 58.019 56.400 -0.129 0.000 0.806 237 E CB -0.045 29.702 29.700 0.079 0.000 0.738 237 E HN 0.261 nan 8.360 nan 0.000 0.459 238 S N -0.068 115.568 115.700 -0.107 0.000 2.423 238 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 238 S C 2.175 176.728 174.600 -0.080 0.000 1.014 238 S CA 0.817 58.982 58.200 -0.058 0.000 0.965 238 S CB -0.468 62.706 63.200 -0.044 0.000 0.785 238 S HN 0.281 nan 8.310 nan 0.000 0.495 239 I N 0.033 120.496 120.570 -0.178 0.000 2.286 239 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 239 I C 2.235 178.323 176.117 -0.048 0.000 1.104 239 I CA 1.112 62.320 61.300 -0.153 0.000 1.397 239 I CB -0.469 37.391 38.000 -0.233 0.000 1.072 239 I HN 0.201 nan 8.210 nan 0.000 0.417 240 Y N 1.158 121.452 120.300 -0.010 0.000 2.165 240 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 240 Y C 2.672 178.573 175.900 0.002 0.000 1.155 240 Y CA 0.734 58.830 58.100 -0.007 0.000 1.164 240 Y CB -1.063 37.405 38.460 0.012 0.000 0.978 240 Y HN 0.227 nan 8.280 nan 0.000 0.513 241 Q N -1.172 118.719 119.800 0.152 0.000 2.364 241 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 241 Q C 2.372 178.404 176.000 0.054 0.000 0.970 241 Q CA 0.956 56.814 55.803 0.091 0.000 0.888 241 Q CB -0.845 27.930 28.738 0.063 0.000 0.951 241 Q HN 0.520 nan 8.270 nan 0.000 0.469 242 C N 0.214 119.538 119.300 0.041 0.000 2.435 242 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 242 C C 1.646 176.652 174.990 0.027 0.000 1.321 242 C CA -0.653 58.378 59.018 0.022 0.000 1.752 242 C CB -0.652 27.091 27.740 0.004 0.000 1.959 242 C HN 0.426 nan 8.230 nan 0.000 0.500 243 C N 1.971 121.297 119.300 0.043 0.000 2.741 243 C HA 0.082 4.542 4.460 -0.000 0.000 0.403 243 C C 0.535 175.543 174.990 0.030 0.000 1.282 243 C CA -0.140 58.899 59.018 0.034 0.000 2.053 243 C CB -0.419 27.347 27.740 0.044 0.000 2.731 243 C HN 0.524 nan 8.230 nan 0.000 0.680 244 D N 1.780 122.193 120.400 0.022 0.000 2.338 244 D HA 0.443 5.083 4.640 -0.000 0.000 0.255 244 D C -0.667 175.650 176.300 0.028 0.000 1.237 244 D CA 0.354 54.367 54.000 0.022 0.000 0.883 244 D CB -0.030 40.779 40.800 0.015 0.000 1.087 244 D HN 0.391 nan 8.370 nan 0.000 0.485 245 L N 2.434 123.679 121.223 0.035 0.000 2.401 245 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 245 L C 0.357 177.256 176.870 0.049 0.000 0.991 245 L CA -1.514 53.353 54.840 0.045 0.000 0.818 245 L CB 1.919 44.011 42.059 0.055 0.000 1.321 245 L HN 0.367 nan 8.230 nan 0.000 0.413 246 A N 2.971 125.827 122.820 0.059 0.000 2.520 246 A HA 0.279 4.599 4.320 -0.000 0.000 0.235 246 A C -1.749 175.879 177.584 0.073 0.000 1.065 246 A CA -0.676 51.401 52.037 0.066 0.000 0.764 246 A CB -0.181 18.868 19.000 0.081 0.000 1.002 246 A HN 0.640 nan 8.150 nan 0.000 0.502 247 P HA -0.158 nan 4.420 nan 0.000 0.215 247 P C 0.982 178.313 177.300 0.051 0.000 1.153 247 P CA 1.564 64.693 63.100 0.048 0.000 0.853 247 P CB 0.140 31.863 31.700 0.039 0.000 0.788 248 E N -0.768 119.489 120.200 0.095 0.000 2.274 248 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 248 E C 1.987 178.649 176.600 0.104 0.000 0.996 248 E CA 0.795 57.257 56.400 0.104 0.000 0.840 248 E CB -0.345 29.525 29.700 0.282 0.000 0.772 248 E HN 0.183 nan 8.360 nan 0.000 0.491 249 A N 1.686 124.605 122.820 0.166 0.000 1.873 249 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 249 A C 2.077 179.706 177.584 0.074 0.000 1.186 249 A CA 0.991 53.129 52.037 0.169 0.000 0.616 249 A CB -0.285 18.808 19.000 0.154 0.000 0.823 249 A HN 0.065 nan 8.150 nan 0.000 0.442 250 R N -1.051 119.480 120.500 0.053 0.000 2.091 250 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 250 R C 2.493 178.792 176.300 -0.002 0.000 1.136 250 R CA 1.702 57.824 56.100 0.036 0.000 0.959 250 R CB -0.280 30.039 30.300 0.031 0.000 0.856 250 R HN 0.601 nan 8.270 nan 0.000 0.437 251 Q N 0.745 120.519 119.800 -0.044 0.000 2.046 251 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 251 Q C 1.950 177.854 176.000 -0.160 0.000 0.975 251 Q CA 2.080 57.823 55.803 -0.099 0.000 0.836 251 Q CB -0.319 28.341 28.738 -0.130 0.000 0.896 251 Q HN 0.316 nan 8.270 nan 0.000 0.428 252 A N 0.173 122.845 122.820 -0.247 0.000 1.902 252 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 252 A C 2.166 179.680 177.584 -0.116 0.000 1.181 252 A CA 1.502 53.340 52.037 -0.331 0.000 0.623 252 A CB -0.748 17.912 19.000 -0.566 0.000 0.818 252 A HN 0.474 nan 8.150 nan 0.000 0.443 253 I N -0.647 119.917 120.570 -0.011 0.000 2.315 253 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 253 I C 2.481 178.646 176.117 0.080 0.000 1.117 253 I CA 1.717 63.066 61.300 0.083 0.000 1.404 253 I CB -0.165 37.910 38.000 0.124 0.000 1.071 253 I HN 0.276 nan 8.210 nan 0.000 0.419 254 K N 1.259 121.676 120.400 0.027 0.000 2.025 254 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 254 K C 2.119 178.707 176.600 -0.020 0.000 1.049 254 K CA 1.906 58.204 56.287 0.019 0.000 0.933 254 K CB -0.421 32.077 32.500 -0.004 0.000 0.714 254 K HN 0.070 nan 8.250 nan 0.000 0.438 255 S N 0.740 116.397 115.700 -0.071 0.000 2.356 255 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 255 S C 1.836 176.357 174.600 -0.132 0.000 1.032 255 S CA 1.358 59.497 58.200 -0.102 0.000 1.005 255 S CB -0.371 62.743 63.200 -0.144 0.000 0.867 255 S HN 0.266 nan 8.310 nan 0.000 0.449 256 L N 0.984 122.106 121.223 -0.168 0.000 2.042 256 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 256 L C 2.684 179.284 176.870 -0.449 0.000 1.076 256 L CA 1.256 55.887 54.840 -0.348 0.000 0.749 256 L CB -1.128 40.722 42.059 -0.348 0.000 0.893 256 L HN 0.329 nan 8.230 nan 0.000 0.432 257 T N -1.085 113.403 114.554 -0.111 0.000 2.708 257 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 257 T C 1.809 176.521 174.700 0.021 0.000 1.037 257 T CA 1.176 63.337 62.100 0.102 0.000 1.146 257 T CB -0.064 68.926 68.868 0.203 0.000 0.865 257 T HN 0.258 nan 8.240 nan 0.000 0.435 258 E N 0.818 121.009 120.200 -0.015 0.000 2.216 258 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 258 E C 2.270 178.851 176.600 -0.032 0.000 0.988 258 E CA 0.716 57.109 56.400 -0.011 0.000 0.834 258 E CB -0.019 29.673 29.700 -0.012 0.000 0.772 258 E HN 0.453 nan 8.360 nan 0.000 0.479 259 R N -0.617 119.837 120.500 -0.078 0.000 2.265 259 R HA 0.144 4.484 4.340 -0.000 0.000 0.194 259 R C 1.701 177.937 176.300 -0.107 0.000 0.931 259 R CA 0.219 56.273 56.100 -0.078 0.000 1.032 259 R CB 0.421 30.670 30.300 -0.085 0.000 0.980 259 R HN 0.016 nan 8.270 nan 0.000 0.497 260 L N -2.296 118.822 121.223 -0.176 0.000 2.658 260 L HA 0.204 4.544 4.340 -0.000 0.000 0.201 260 L C 1.169 177.998 176.870 -0.068 0.000 1.050 260 L CA 0.689 55.416 54.840 -0.187 0.000 0.893 260 L CB -0.146 41.718 42.059 -0.325 0.000 1.503 260 L HN -0.147 nan 8.230 nan 0.000 0.485 261 Y N 1.463 121.778 120.300 0.025 0.000 2.242 261 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 261 Y C 2.483 178.389 175.900 0.010 0.000 1.137 261 Y CA 1.521 59.642 58.100 0.036 0.000 1.181 261 Y CB -1.011 37.492 38.460 0.073 0.000 0.989 261 Y HN 0.368 nan 8.280 nan 0.000 0.527 262 I N -2.604 118.051 120.570 0.141 0.000 3.001 262 I HA 0.346 4.516 4.170 -0.000 0.000 0.268 262 I C 1.101 177.221 176.117 0.005 0.000 1.267 262 I CA 0.968 62.307 61.300 0.066 0.000 1.472 262 I CB -0.436 37.594 38.000 0.051 0.000 1.089 262 I HN 0.137 nan 8.210 nan 0.000 0.468 263 G N -0.176 108.608 108.800 -0.027 0.000 2.340 263 G HA2 0.427 4.387 3.960 -0.000 0.000 0.282 263 G HA3 0.427 4.387 3.960 -0.000 0.000 0.282 263 G C -0.515 174.242 174.900 -0.238 0.000 1.312 263 G CA -0.266 44.752 45.100 -0.138 0.000 0.942 263 G HN 1.015 nan 8.290 nan 0.000 0.495 264 G N -1.247 107.165 108.800 -0.648 0.000 2.369 264 G HA2 0.611 4.571 3.960 -0.000 0.000 0.295 264 G HA3 0.611 4.571 3.960 -0.000 0.000 0.295 264 G C -3.433 170.737 174.900 -1.216 0.000 1.298 264 G CA 0.289 44.883 45.100 -0.844 0.000 0.940 264 G HN 1.052 nan 8.290 nan 0.000 0.536 265 P HA 0.477 nan 4.420 nan 0.000 0.275 265 P C -0.476 176.688 177.300 -0.226 0.000 1.228 265 P CA -0.115 62.788 63.100 -0.327 0.000 0.786 265 P CB 1.056 32.725 31.700 -0.051 0.000 0.927 266 L N 2.549 123.688 121.223 -0.139 0.000 2.305 266 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 266 L C 0.516 177.373 176.870 -0.022 0.000 1.013 266 L CA -0.252 54.544 54.840 -0.074 0.000 0.819 266 L CB 1.553 43.597 42.059 -0.025 0.000 1.227 266 L HN 0.273 nan 8.230 nan 0.000 0.417 267 T N 1.560 116.085 114.554 -0.049 0.000 2.823 267 T HA 0.341 4.691 4.350 -0.000 0.000 0.279 267 T C -0.121 174.557 174.700 -0.037 0.000 0.998 267 T CA -0.799 61.280 62.100 -0.034 0.000 0.994 267 T CB 1.505 70.338 68.868 -0.058 0.000 0.960 267 T HN 0.643 nan 8.240 nan 0.000 0.448 268 N N 0.543 119.241 118.700 -0.004 0.000 2.405 268 N HA 0.212 4.952 4.740 -0.000 0.000 0.269 268 N C 1.465 176.967 175.510 -0.014 0.000 1.249 268 N CA -0.568 52.482 53.050 0.001 0.000 0.974 268 N CB 0.131 38.632 38.487 0.024 0.000 1.204 268 N HN 0.356 nan 8.380 nan 0.000 0.565 269 S N -0.789 114.911 115.700 0.001 0.000 2.383 269 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 269 S C 1.123 175.721 174.600 -0.003 0.000 1.030 269 S CA 1.188 59.391 58.200 0.005 0.000 1.002 269 S CB -0.345 62.868 63.200 0.022 0.000 0.829 269 S HN 0.590 nan 8.310 nan 0.000 0.467 270 K N -0.119 120.281 120.400 -0.000 0.000 2.487 270 K HA 0.175 4.495 4.320 -0.000 0.000 0.192 270 K C 1.133 177.728 176.600 -0.008 0.000 1.027 270 K CA 0.488 56.774 56.287 -0.002 0.000 1.054 270 K CB -0.064 32.438 32.500 0.004 0.000 0.824 270 K HN 0.499 nan 8.250 nan 0.000 0.510 271 G N 1.923 110.714 108.800 -0.014 0.000 2.136 271 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 271 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 271 G C -0.283 174.613 174.900 -0.007 0.000 0.989 271 G CA -0.011 45.077 45.100 -0.021 0.000 0.682 271 G HN 0.371 nan 8.290 nan 0.000 0.522 272 Q N -0.156 119.646 119.800 0.004 0.000 2.212 272 Q HA 0.417 4.757 4.340 -0.000 0.000 0.238 272 Q C 0.421 176.437 176.000 0.026 0.000 0.955 272 Q CA -0.631 55.182 55.803 0.017 0.000 0.906 272 Q CB 0.912 29.665 28.738 0.025 0.000 1.215 272 Q HN 0.373 nan 8.270 nan 0.000 0.478 273 N N 0.504 119.227 118.700 0.037 0.000 2.430 273 N HA 0.053 4.793 4.740 -0.000 0.000 0.265 273 N C -0.398 175.163 175.510 0.085 0.000 1.100 273 N CA -0.368 52.713 53.050 0.052 0.000 0.961 273 N CB 0.665 39.184 38.487 0.053 0.000 1.075 273 N HN 0.566 nan 8.380 nan 0.000 0.478 274 C N 2.809 122.175 119.300 0.110 0.000 2.674 274 C HA 0.438 4.898 4.460 -0.000 0.000 0.276 274 C C 1.136 176.288 174.990 0.270 0.000 1.300 274 C CA 0.666 59.809 59.018 0.208 0.000 1.732 274 C CB -0.919 26.973 27.740 0.253 0.000 2.076 274 C HN 0.965 nan 8.230 nan 0.000 0.548 275 G N -1.443 107.429 108.800 0.121 0.000 2.356 275 G HA2 0.268 4.228 3.960 -0.000 0.000 0.266 275 G HA3 0.268 4.228 3.960 -0.000 0.000 0.266 275 G C -2.118 172.771 174.900 -0.018 0.000 1.312 275 G CA -0.442 44.670 45.100 0.020 0.000 0.922 275 G HN 0.038 nan 8.290 nan 0.000 0.480 276 Y N 0.641 120.789 120.300 -0.253 0.000 2.457 276 Y HA 0.753 5.303 4.550 -0.000 0.000 0.343 276 Y C 0.081 175.813 175.900 -0.279 0.000 0.994 276 Y CA -0.870 57.108 58.100 -0.203 0.000 1.031 276 Y CB 1.967 40.334 38.460 -0.156 0.000 1.246 276 Y HN 0.688 nan 8.280 nan 0.000 0.449 277 R N 4.999 125.227 120.500 -0.453 0.000 2.393 277 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 277 R C -0.759 175.339 176.300 -0.338 0.000 0.968 277 R CA -0.591 55.218 56.100 -0.484 0.000 0.867 277 R CB 0.902 30.968 30.300 -0.390 0.000 1.124 277 R HN 0.903 nan 8.270 nan 0.000 0.450 278 R N 3.497 123.776 120.500 -0.369 0.000 2.727 278 R HA 0.215 4.555 4.340 -0.000 0.000 0.410 278 R C -0.553 175.598 176.300 -0.247 0.000 1.101 278 R CA -0.306 55.675 56.100 -0.198 0.000 1.045 278 R CB 0.407 30.640 30.300 -0.112 0.000 1.380 278 R HN 0.794 nan 8.270 nan 0.000 0.587 279 C N -2.069 117.040 119.300 -0.317 0.000 3.295 279 C HA 0.615 5.075 4.460 -0.000 0.000 0.370 279 C C -0.308 174.615 174.990 -0.111 0.000 1.974 279 C CA -1.412 57.472 59.018 -0.223 0.000 1.282 279 C CB 1.096 28.654 27.740 -0.304 0.000 2.380 279 C HN 0.346 nan 8.230 nan 0.000 0.443 280 R N 1.162 121.647 120.500 -0.024 0.000 2.537 280 R HA 0.544 4.884 4.340 -0.000 0.000 0.280 280 R C -0.038 176.319 176.300 0.096 0.000 1.058 280 R CA 0.908 57.047 56.100 0.065 0.000 1.057 280 R CB 0.107 30.484 30.300 0.128 0.000 0.973 280 R HN 1.184 nan 8.270 nan 0.000 0.438 281 A N 2.913 125.806 122.820 0.121 0.000 2.310 281 A HA 0.307 4.627 4.320 -0.000 0.000 0.299 281 A C 0.811 178.497 177.584 0.171 0.000 1.147 281 A CA -0.063 52.067 52.037 0.154 0.000 0.818 281 A CB 0.850 19.946 19.000 0.160 0.000 1.096 281 A HN 0.996 nan 8.150 nan 0.000 0.495 282 S N 1.662 117.476 115.700 0.189 0.000 2.470 282 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 282 S C 1.113 175.816 174.600 0.172 0.000 1.006 282 S CA 0.767 59.073 58.200 0.178 0.000 0.934 282 S CB 0.022 63.333 63.200 0.184 0.000 0.778 282 S HN 1.261 nan 8.310 nan 0.000 0.517 283 G N 2.012 110.939 108.800 0.211 0.000 4.125 283 G HA2 0.521 4.481 3.960 -0.000 0.000 0.301 283 G HA3 0.521 4.481 3.960 -0.000 0.000 0.301 283 G C -0.107 174.929 174.900 0.227 0.000 1.273 283 G CA -0.063 45.173 45.100 0.227 0.000 1.095 283 G HN 0.597 nan 8.290 nan 0.000 0.582 284 V N -2.706 117.324 119.914 0.193 0.000 3.074 284 V HA 0.577 4.697 4.120 -0.000 0.000 0.314 284 V C 1.255 177.432 176.094 0.139 0.000 1.117 284 V CA -0.983 61.447 62.300 0.218 0.000 1.014 284 V CB 1.757 33.782 31.823 0.336 0.000 1.057 284 V HN 0.046 nan 8.190 nan 0.000 0.438 285 L N 2.365 123.684 121.223 0.159 0.000 2.131 285 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 285 L C 2.262 179.139 176.870 0.011 0.000 1.092 285 L CA 3.012 57.922 54.840 0.118 0.000 0.759 285 L CB -0.630 41.528 42.059 0.165 0.000 0.903 285 L HN 1.093 nan 8.230 nan 0.000 0.435 286 T N -6.270 108.205 114.554 -0.131 0.000 3.129 286 T HA 0.009 4.359 4.350 -0.000 0.000 0.251 286 T C 1.556 176.182 174.700 -0.125 0.000 1.117 286 T CA 0.718 62.684 62.100 -0.224 0.000 1.034 286 T CB -0.612 67.943 68.868 -0.522 0.000 0.968 286 T HN 0.240 nan 8.240 nan 0.000 0.526 287 T N 1.827 116.346 114.554 -0.059 0.000 2.788 287 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 287 T C 2.198 176.914 174.700 0.027 0.000 1.044 287 T CA 1.608 63.716 62.100 0.012 0.000 1.139 287 T CB -0.472 68.433 68.868 0.062 0.000 0.867 287 T HN 0.540 nan 8.240 nan 0.000 0.454 288 S N -0.157 115.528 115.700 -0.024 0.000 2.345 288 S HA -0.122 4.348 4.470 -0.000 0.000 0.219 288 S C 2.443 177.045 174.600 0.004 0.000 1.031 288 S CA 1.241 59.408 58.200 -0.055 0.000 0.984 288 S CB -0.883 62.168 63.200 -0.249 0.000 0.874 288 S HN 0.678 nan 8.310 nan 0.000 0.451 289 C N 1.345 120.624 119.300 -0.035 0.000 2.446 289 C HA 0.160 4.620 4.460 -0.000 0.000 0.277 289 C C 2.790 177.829 174.990 0.081 0.000 1.275 289 C CA 1.055 60.080 59.018 0.010 0.000 1.727 289 C CB -1.771 25.935 27.740 -0.058 0.000 2.010 289 C HN 0.696 nan 8.230 nan 0.000 0.486 290 G N 0.549 109.402 108.800 0.088 0.000 2.404 290 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 290 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 290 G C 1.532 176.523 174.900 0.152 0.000 1.174 290 G CA 0.957 46.124 45.100 0.112 0.000 0.780 290 G HN 0.579 nan 8.290 nan 0.000 0.537 291 N N 0.432 119.234 118.700 0.170 0.000 2.166 291 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 291 N C 2.361 177.948 175.510 0.129 0.000 1.019 291 N CA 1.574 54.760 53.050 0.227 0.000 0.856 291 N CB -0.599 37.955 38.487 0.111 0.000 0.993 291 N HN 0.245 nan 8.380 nan 0.000 0.426 292 T N 1.651 116.281 114.554 0.127 0.000 2.737 292 T HA 0.025 4.375 4.350 -0.000 0.000 0.265 292 T C 2.150 176.949 174.700 0.166 0.000 1.038 292 T CA 0.620 62.811 62.100 0.152 0.000 1.144 292 T CB -0.239 68.784 68.868 0.259 0.000 0.866 292 T HN 0.126 nan 8.240 nan 0.000 0.434 293 L N 0.689 121.988 121.223 0.126 0.000 2.046 293 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 293 L C 2.923 179.896 176.870 0.173 0.000 1.077 293 L CA 1.213 56.115 54.840 0.103 0.000 0.747 293 L CB -1.052 41.020 42.059 0.022 0.000 0.896 293 L HN 0.283 nan 8.230 nan 0.000 0.432 294 T N -1.349 113.325 114.554 0.199 0.000 2.777 294 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 294 T C 2.028 176.930 174.700 0.336 0.000 1.040 294 T CA 1.463 63.716 62.100 0.254 0.000 1.141 294 T CB -0.421 68.637 68.868 0.318 0.000 0.868 294 T HN 0.452 nan 8.240 nan 0.000 0.444 295 C N 0.656 120.190 119.300 0.389 0.000 2.432 295 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 295 C C 2.409 177.549 174.990 0.251 0.000 1.249 295 C CA 0.559 59.785 59.018 0.345 0.000 1.725 295 C CB -1.400 26.409 27.740 0.114 0.000 2.028 295 C HN 0.663 nan 8.230 nan 0.000 0.477 296 Y N 1.030 121.392 120.300 0.104 0.000 2.165 296 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 296 Y C 2.154 178.074 175.900 0.033 0.000 1.155 296 Y CA 2.105 60.246 58.100 0.067 0.000 1.164 296 Y CB -0.558 37.931 38.460 0.047 0.000 0.978 296 Y HN 0.339 nan 8.280 nan 0.000 0.513 297 L N 1.068 122.352 121.223 0.101 0.000 2.017 297 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 297 L C 2.074 178.840 176.870 -0.174 0.000 1.073 297 L CA 2.013 56.794 54.840 -0.098 0.000 0.745 297 L CB -0.862 41.139 42.059 -0.096 0.000 0.894 297 L HN 0.174 nan 8.230 nan 0.000 0.432 298 K N -0.500 119.876 120.400 -0.039 0.000 2.031 298 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 298 K C 2.112 178.697 176.600 -0.024 0.000 1.049 298 K CA 1.208 57.462 56.287 -0.056 0.000 0.939 298 K CB -0.444 32.132 32.500 0.126 0.000 0.717 298 K HN 0.450 nan 8.250 nan 0.000 0.438 299 A N 1.342 124.171 122.820 0.014 0.000 1.908 299 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 299 A C 2.250 179.863 177.584 0.049 0.000 1.181 299 A CA 1.958 54.039 52.037 0.075 0.000 0.627 299 A CB -0.632 18.475 19.000 0.179 0.000 0.818 299 A HN 0.179 nan 8.150 nan 0.000 0.445 300 S N -0.255 115.349 115.700 -0.160 0.000 2.368 300 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 300 S C 2.283 176.819 174.600 -0.107 0.000 1.030 300 S CA 1.194 59.260 58.200 -0.225 0.000 0.999 300 S CB -0.434 62.450 63.200 -0.526 0.000 0.844 300 S HN 0.801 nan 8.310 nan 0.000 0.459 301 A N 1.416 124.175 122.820 -0.102 0.000 1.930 301 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 301 A C 2.323 179.959 177.584 0.086 0.000 1.175 301 A CA 1.524 53.556 52.037 -0.007 0.000 0.627 301 A CB -0.960 17.991 19.000 -0.082 0.000 0.815 301 A HN 0.504 nan 8.150 nan 0.000 0.443 302 A N -1.164 121.720 122.820 0.107 0.000 1.972 302 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 302 A C 2.196 179.848 177.584 0.115 0.000 1.169 302 A CA 1.559 53.566 52.037 -0.050 0.000 0.635 302 A CB -1.164 17.427 19.000 -0.681 0.000 0.810 302 A HN 0.580 nan 8.150 nan 0.000 0.446 303 C N -0.970 118.464 119.300 0.224 0.000 2.435 303 C HA -0.029 4.431 4.460 -0.000 0.000 0.279 303 C C 2.837 177.849 174.990 0.035 0.000 1.321 303 C CA 0.984 60.137 59.018 0.225 0.000 1.752 303 C CB -1.237 26.585 27.740 0.135 0.000 1.959 303 C HN 0.600 nan 8.230 nan 0.000 0.500 304 R N 0.724 121.161 120.500 -0.105 0.000 2.127 304 R HA 0.042 4.382 4.340 -0.000 0.000 0.217 304 R C 2.356 178.395 176.300 -0.436 0.000 1.074 304 R CA 1.228 57.148 56.100 -0.300 0.000 0.991 304 R CB -0.372 29.654 30.300 -0.457 0.000 0.895 304 R HN 0.475 nan 8.270 nan 0.000 0.450 305 A N 1.182 123.782 122.820 -0.367 0.000 1.969 305 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 305 A C 2.159 179.722 177.584 -0.035 0.000 1.169 305 A CA 1.535 53.480 52.037 -0.153 0.000 0.635 305 A CB -0.264 18.719 19.000 -0.028 0.000 0.810 305 A HN 0.349 nan 8.150 nan 0.000 0.445 306 A N -2.411 120.417 122.820 0.013 0.000 2.178 306 A HA 0.289 4.609 4.320 -0.000 0.000 0.211 306 A C 1.213 178.820 177.584 0.038 0.000 1.157 306 A CA 0.924 53.000 52.037 0.065 0.000 0.780 306 A CB -0.052 19.058 19.000 0.184 0.000 0.828 306 A HN 0.226 nan 8.150 nan 0.000 0.476 307 K N -1.724 118.680 120.400 0.007 0.000 3.281 307 K HA -0.152 4.168 4.320 -0.000 0.000 0.295 307 K C -0.564 176.043 176.600 0.012 0.000 1.233 307 K CA 0.329 56.617 56.287 0.002 0.000 0.866 307 K CB -2.126 30.380 32.500 0.010 0.000 1.265 307 K HN 0.384 nan 8.250 nan 0.000 0.482 308 L N 1.038 122.277 121.223 0.027 0.000 2.543 308 L HA -0.006 4.334 4.340 -0.000 0.000 0.285 308 L C 0.988 177.859 176.870 0.002 0.000 1.236 308 L CA 1.154 56.006 54.840 0.021 0.000 0.871 308 L CB 0.148 42.231 42.059 0.040 0.000 1.121 308 L HN 0.090 nan 8.230 nan 0.000 0.501 309 Q N 1.582 121.376 119.800 -0.010 0.000 2.256 309 Q HA 0.321 4.661 4.340 -0.000 0.000 0.257 309 Q C -0.767 175.213 176.000 -0.034 0.000 0.936 309 Q CA -0.292 55.500 55.803 -0.019 0.000 0.903 309 Q CB 0.926 29.651 28.738 -0.021 0.000 1.263 309 Q HN 0.500 nan 8.270 nan 0.000 0.440 310 D N 1.025 121.407 120.400 -0.030 0.000 2.735 310 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 310 D C -0.908 175.362 176.300 -0.050 0.000 1.175 310 D CA 0.404 54.381 54.000 -0.038 0.000 0.683 310 D CB -1.287 39.482 40.800 -0.053 0.000 1.008 310 D HN 0.440 nan 8.370 nan 0.000 0.416 311 C N 0.600 119.879 119.300 -0.036 0.000 2.637 311 C HA 0.338 4.798 4.460 -0.000 0.000 0.418 311 C C 1.127 176.099 174.990 -0.030 0.000 1.319 311 C CA 0.125 59.116 59.018 -0.045 0.000 1.949 311 C CB 0.350 28.073 27.740 -0.030 0.000 2.639 311 C HN 0.343 nan 8.230 nan 0.000 0.594 312 T N 6.288 120.813 114.554 -0.048 0.000 2.809 312 T HA 0.458 4.808 4.350 -0.000 0.000 0.284 312 T C -0.283 174.426 174.700 0.016 0.000 0.992 312 T CA -0.265 61.839 62.100 0.006 0.000 0.957 312 T CB 0.835 69.679 68.868 -0.039 0.000 0.942 312 T HN 0.532 nan 8.240 nan 0.000 0.439 313 M N 3.316 122.975 119.600 0.098 0.000 2.423 313 M HA 0.613 5.093 4.480 -0.000 0.000 0.335 313 M C -1.076 175.337 176.300 0.190 0.000 1.177 313 M CA -1.105 54.251 55.300 0.095 0.000 1.038 313 M CB 1.673 34.342 32.600 0.116 0.000 1.641 313 M HN 0.319 nan 8.290 nan 0.000 0.455 314 L N 3.081 124.379 121.223 0.125 0.000 2.404 314 L HA 0.651 4.991 4.340 -0.000 0.000 0.272 314 L C -1.448 175.441 176.870 0.031 0.000 0.980 314 L CA -0.472 54.441 54.840 0.121 0.000 0.836 314 L CB 1.818 43.963 42.059 0.143 0.000 1.238 314 L HN 0.512 nan 8.230 nan 0.000 0.408 315 V N 4.300 124.216 119.914 0.003 0.000 2.540 315 V HA 0.599 4.718 4.120 -0.000 0.000 0.302 315 V C -0.800 175.166 176.094 -0.213 0.000 1.035 315 V CA -0.643 61.641 62.300 -0.027 0.000 0.873 315 V CB 1.989 33.882 31.823 0.117 0.000 0.992 315 V HN 0.798 nan 8.190 nan 0.000 0.428 316 N N 3.448 121.986 118.700 -0.270 0.000 2.576 316 N HA 0.622 5.362 4.740 -0.000 0.000 0.269 316 N C 0.586 176.040 175.510 -0.093 0.000 1.058 316 N CA 0.478 53.224 53.050 -0.508 0.000 0.860 316 N CB 1.801 39.811 38.487 -0.795 0.000 1.249 316 N HN 1.044 nan 8.380 nan 0.000 0.525 317 G N 2.475 111.354 108.800 0.133 0.000 2.660 317 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.321 317 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.321 317 G C 0.697 175.466 174.900 -0.219 0.000 1.246 317 G CA 0.868 45.996 45.100 0.047 0.000 1.000 317 G HN 0.655 nan 8.290 nan 0.000 0.550 318 D N 1.235 121.439 120.400 -0.326 0.000 2.347 318 D HA 0.009 4.649 4.640 -0.000 0.000 0.215 318 D C 0.472 176.643 176.300 -0.215 0.000 0.976 318 D CA 0.972 54.613 54.000 -0.599 0.000 0.884 318 D CB -0.192 40.359 40.800 -0.414 0.000 0.915 318 D HN 0.445 nan 8.370 nan 0.000 0.526 319 D N 0.708 121.047 120.400 -0.102 0.000 2.295 319 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 319 D C -0.949 175.344 176.300 -0.012 0.000 1.154 319 D CA -0.469 53.514 54.000 -0.028 0.000 0.857 319 D CB 1.095 41.876 40.800 -0.032 0.000 1.117 319 D HN 0.058 nan 8.370 nan 0.000 0.468 320 L N 5.108 126.366 121.223 0.059 0.000 2.385 320 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 320 L C -1.662 175.224 176.870 0.027 0.000 0.990 320 L CA -0.712 54.172 54.840 0.075 0.000 0.821 320 L CB 1.925 44.097 42.059 0.189 0.000 1.279 320 L HN 0.141 nan 8.230 nan 0.000 0.412 321 V N 5.997 125.879 119.914 -0.053 0.000 2.638 321 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 321 V C -1.420 174.509 176.094 -0.275 0.000 1.052 321 V CA -0.346 61.856 62.300 -0.163 0.000 0.885 321 V CB 2.276 34.040 31.823 -0.099 0.000 0.999 321 V HN 0.603 nan 8.190 nan 0.000 0.424 322 V N 7.724 127.275 119.914 -0.604 0.000 2.555 322 V HA 0.611 4.731 4.120 -0.000 0.000 0.302 322 V C -0.211 175.612 176.094 -0.451 0.000 1.038 322 V CA -0.488 61.442 62.300 -0.616 0.000 0.887 322 V CB 1.759 32.939 31.823 -1.072 0.000 0.991 322 V HN 0.777 nan 8.190 nan 0.000 0.434 323 I N 4.477 124.901 120.570 -0.244 0.000 2.498 323 I HA 0.736 4.906 4.170 -0.000 0.000 0.290 323 I C -0.218 175.794 176.117 -0.175 0.000 1.032 323 I CA -0.356 60.844 61.300 -0.166 0.000 1.073 323 I CB 1.896 39.844 38.000 -0.087 0.000 1.251 323 I HN 0.917 nan 8.210 nan 0.000 0.426 324 C N 2.265 121.452 119.300 -0.188 0.000 3.336 324 C HA 0.551 5.011 4.460 -0.000 0.000 0.339 324 C C -0.809 174.075 174.990 -0.176 0.000 1.468 324 C CA -0.918 58.011 59.018 -0.149 0.000 1.287 324 C CB 1.810 29.498 27.740 -0.086 0.000 1.682 324 C HN 0.636 nan 8.230 nan 0.000 0.451 325 E N 1.707 121.833 120.200 -0.123 0.000 2.289 325 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 325 E C 0.120 176.680 176.600 -0.067 0.000 1.032 325 E CA 0.445 56.778 56.400 -0.113 0.000 0.854 325 E CB 1.690 31.342 29.700 -0.081 0.000 1.046 325 E HN 0.712 nan 8.360 nan 0.000 0.409 326 S N 1.486 117.157 115.700 -0.049 0.000 2.576 326 S HA 0.284 4.754 4.470 -0.000 0.000 0.276 326 S C 0.507 175.117 174.600 0.016 0.000 1.339 326 S CA 0.133 58.353 58.200 0.033 0.000 1.039 326 S CB 0.635 63.906 63.200 0.118 0.000 0.902 326 S HN 0.529 nan 8.310 nan 0.000 0.516 327 A N 3.129 125.969 122.820 0.033 0.000 2.470 327 A HA 0.657 4.977 4.320 -0.000 0.000 0.251 327 A C 0.855 178.449 177.584 0.016 0.000 1.245 327 A CA 0.274 52.320 52.037 0.015 0.000 0.932 327 A CB -0.719 18.289 19.000 0.013 0.000 1.037 327 A HN 1.841 nan 8.150 nan 0.000 0.522 328 G N -1.338 107.478 108.800 0.027 0.000 2.576 328 G HA2 0.128 4.088 3.960 -0.000 0.000 0.686 328 G HA3 0.128 4.088 3.960 -0.000 0.000 0.686 328 G C 0.518 175.439 174.900 0.035 0.000 1.242 328 G CA 0.211 45.314 45.100 0.006 0.000 0.819 328 G HN 1.006 nan 8.290 nan 0.000 0.655 329 T N -1.619 112.932 114.554 -0.006 0.000 2.684 329 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 329 T C 2.061 176.797 174.700 0.060 0.000 1.036 329 T CA 2.245 64.363 62.100 0.029 0.000 1.148 329 T CB -0.251 68.590 68.868 -0.044 0.000 0.863 329 T HN 0.587 nan 8.240 nan 0.000 0.436 330 Q N 1.058 120.874 119.800 0.026 0.000 2.079 330 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 330 Q C 2.394 178.409 176.000 0.025 0.000 0.974 330 Q CA 1.673 57.489 55.803 0.022 0.000 0.840 330 Q CB -0.380 28.364 28.738 0.009 0.000 0.898 330 Q HN 0.662 nan 8.270 nan 0.000 0.430 331 E N 1.197 121.412 120.200 0.025 0.000 2.051 331 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 331 E C 1.710 178.326 176.600 0.026 0.000 0.991 331 E CA 1.283 57.696 56.400 0.021 0.000 0.799 331 E CB -0.183 29.528 29.700 0.018 0.000 0.748 331 E HN 0.293 nan 8.360 nan 0.000 0.449 332 D N 0.173 120.604 120.400 0.051 0.000 2.123 332 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 332 D C 1.815 178.121 176.300 0.010 0.000 0.992 332 D CA 1.553 55.583 54.000 0.050 0.000 0.833 332 D CB -0.400 40.483 40.800 0.137 0.000 0.954 332 D HN 0.228 nan 8.370 nan 0.000 0.455 333 A N 0.719 123.557 122.820 0.029 0.000 1.930 333 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 333 A C 2.267 179.843 177.584 -0.014 0.000 1.175 333 A CA 2.027 54.066 52.037 0.004 0.000 0.627 333 A CB -0.579 18.436 19.000 0.025 0.000 0.815 333 A HN 0.238 nan 8.150 nan 0.000 0.443 334 A N -0.816 122.003 122.820 -0.002 0.000 1.872 334 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 334 A C 2.413 179.993 177.584 -0.007 0.000 1.187 334 A CA 1.815 53.850 52.037 -0.003 0.000 0.614 334 A CB -0.834 18.169 19.000 0.004 0.000 0.826 334 A HN 0.413 nan 8.150 nan 0.000 0.442 335 S N -0.238 115.457 115.700 -0.008 0.000 2.399 335 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 335 S C 1.797 176.386 174.600 -0.018 0.000 1.022 335 S CA 1.106 59.305 58.200 -0.002 0.000 0.983 335 S CB -0.376 62.824 63.200 0.001 0.000 0.803 335 S HN 0.492 nan 8.310 nan 0.000 0.480 336 L N 0.914 122.081 121.223 -0.093 0.000 2.093 336 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 336 L C 2.612 179.458 176.870 -0.040 0.000 1.085 336 L CA 1.190 55.908 54.840 -0.203 0.000 0.755 336 L CB -0.251 41.611 42.059 -0.327 0.000 0.904 336 L HN 0.290 nan 8.230 nan 0.000 0.435 337 R N -1.080 119.410 120.500 -0.016 0.000 2.075 337 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 337 R C 2.122 178.437 176.300 0.025 0.000 1.126 337 R CA 1.240 57.348 56.100 0.013 0.000 0.963 337 R CB -0.476 29.825 30.300 0.001 0.000 0.858 337 R HN 0.206 nan 8.270 nan 0.000 0.435 338 V N 1.036 120.965 119.914 0.025 0.000 2.343 338 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 338 V C 1.983 178.087 176.094 0.017 0.000 1.051 338 V CA 1.824 64.132 62.300 0.014 0.000 1.036 338 V CB -0.597 31.238 31.823 0.020 0.000 0.654 338 V HN 0.223 nan 8.190 nan 0.000 0.451 339 F N 1.535 121.433 119.950 -0.087 0.000 2.095 339 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 339 F C 2.414 178.142 175.800 -0.120 0.000 1.104 339 F CA 2.353 60.294 58.000 -0.098 0.000 1.232 339 F CB -0.529 38.401 39.000 -0.116 0.000 0.987 339 F HN 0.120 nan 8.300 nan 0.000 0.475 340 T N -0.049 114.544 114.554 0.065 0.000 2.867 340 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 340 T C 1.666 176.328 174.700 -0.064 0.000 1.057 340 T CA 1.636 63.770 62.100 0.057 0.000 1.136 340 T CB -0.283 68.712 68.868 0.211 0.000 0.874 340 T HN 0.414 nan 8.240 nan 0.000 0.466 341 E N 1.097 121.245 120.200 -0.088 0.000 2.046 341 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 341 E C 2.620 179.074 176.600 -0.243 0.000 0.982 341 E CA 0.870 57.197 56.400 -0.121 0.000 0.800 341 E CB -0.226 29.421 29.700 -0.089 0.000 0.756 341 E HN 0.451 nan 8.360 nan 0.000 0.449 342 A N 1.550 124.177 122.820 -0.322 0.000 1.873 342 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 342 A C 2.186 179.336 177.584 -0.723 0.000 1.193 342 A CA 1.576 53.279 52.037 -0.556 0.000 0.629 342 A CB -0.445 18.312 19.000 -0.406 0.000 0.826 342 A HN 0.138 nan 8.150 nan 0.000 0.447 343 M N -0.354 118.950 119.600 -0.495 0.000 2.149 343 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 343 M C 2.155 178.382 176.300 -0.122 0.000 1.064 343 M CA 2.027 57.162 55.300 -0.274 0.000 1.102 343 M CB -1.917 30.412 32.600 -0.452 0.000 1.369 343 M HN 0.479 nan 8.290 nan 0.000 0.408 344 T N 0.118 114.588 114.554 -0.139 0.000 2.777 344 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 344 T C 1.960 176.591 174.700 -0.115 0.000 1.040 344 T CA 1.025 63.084 62.100 -0.069 0.000 1.141 344 T CB -0.129 68.707 68.868 -0.053 0.000 0.868 344 T HN 0.394 nan 8.240 nan 0.000 0.444 345 R N 0.273 120.628 120.500 -0.242 0.000 2.096 345 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 345 R C 1.818 178.020 176.300 -0.163 0.000 1.127 345 R CA 1.235 57.188 56.100 -0.245 0.000 0.968 345 R CB -0.441 29.638 30.300 -0.368 0.000 0.861 345 R HN 0.430 nan 8.270 nan 0.000 0.440 346 Y N 0.647 120.892 120.300 -0.092 0.000 2.619 346 Y HA 0.025 4.575 4.550 -0.000 0.000 0.308 346 Y C 0.818 176.669 175.900 -0.081 0.000 1.192 346 Y CA -0.012 58.019 58.100 -0.114 0.000 1.319 346 Y CB -0.505 37.913 38.460 -0.068 0.000 1.030 346 Y HN 0.012 nan 8.280 nan 0.000 0.517 347 S N -0.130 115.603 115.700 0.056 0.000 3.963 347 S HA -0.040 4.430 4.470 -0.000 0.000 0.438 347 S C -0.078 174.549 174.600 0.046 0.000 0.879 347 S CA 0.428 58.652 58.200 0.041 0.000 1.262 347 S CB -1.404 61.809 63.200 0.022 0.000 0.850 347 S HN 0.916 nan 8.310 nan 0.000 0.570 348 A N 2.106 124.972 122.820 0.078 0.000 3.426 348 A HA 0.535 4.855 4.320 -0.000 0.000 0.222 348 A C -2.333 175.381 177.584 0.216 0.000 1.090 348 A CA -0.333 51.784 52.037 0.133 0.000 1.026 348 A CB 0.735 19.846 19.000 0.186 0.000 1.342 348 A HN 0.478 nan 8.150 nan 0.000 0.695 349 P HA 0.287 nan 4.420 nan 0.000 0.270 349 P C -2.841 174.531 177.300 0.120 0.000 1.223 349 P CA -0.811 62.362 63.100 0.122 0.000 0.785 349 P CB 0.146 31.854 31.700 0.013 0.000 0.923 350 P HA 0.089 nan 4.420 nan 0.000 0.278 350 P C 0.847 178.083 177.300 -0.107 0.000 1.238 350 P CA 0.052 63.050 63.100 -0.171 0.000 0.794 350 P CB 0.720 32.292 31.700 -0.212 0.000 0.955 351 G N 2.266 110.993 108.800 -0.121 0.000 2.547 351 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.214 351 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.214 351 G C 0.010 174.865 174.900 -0.075 0.000 1.254 351 G CA 0.318 45.373 45.100 -0.076 0.000 0.817 351 G HN 0.500 nan 8.290 nan 0.000 0.551 352 D N 1.922 122.271 120.400 -0.084 0.000 2.198 352 D HA 0.316 4.956 4.640 -0.000 0.000 0.245 352 D C -2.346 173.904 176.300 -0.084 0.000 1.079 352 D CA -1.063 52.898 54.000 -0.065 0.000 0.854 352 D CB 1.812 42.586 40.800 -0.044 0.000 1.148 352 D HN 0.094 nan 8.370 nan 0.000 0.456 353 P HA 0.130 nan 4.420 nan 0.000 0.268 353 P C -2.414 174.881 177.300 -0.008 0.000 1.204 353 P CA -1.034 62.055 63.100 -0.019 0.000 0.768 353 P CB -0.194 31.507 31.700 0.000 0.000 0.842 354 P HA 0.069 nan 4.420 nan 0.000 0.271 354 P C -0.517 176.764 177.300 -0.032 0.000 1.216 354 P CA 0.180 63.301 63.100 0.035 0.000 0.771 354 P CB 0.582 32.327 31.700 0.076 0.000 0.864 355 Q N 3.346 123.148 119.800 0.004 0.000 2.282 355 Q HA 0.582 4.922 4.340 -0.000 0.000 0.260 355 Q C -2.720 173.279 176.000 -0.002 0.000 0.964 355 Q CA -2.605 53.194 55.803 -0.007 0.000 0.880 355 Q CB 0.977 29.726 28.738 0.019 0.000 1.286 355 Q HN 0.252 nan 8.270 nan 0.000 0.445 356 P HA 0.047 nan 4.420 nan 0.000 0.268 356 P C -0.883 176.326 177.300 -0.152 0.000 1.205 356 P CA 0.207 63.243 63.100 -0.107 0.000 0.771 356 P CB 0.627 32.254 31.700 -0.121 0.000 0.858 357 E N 1.638 121.685 120.200 -0.255 0.000 2.288 357 E HA 0.244 4.594 4.350 -0.000 0.000 0.268 357 E C -0.689 175.743 176.600 -0.280 0.000 0.885 357 E CA -0.342 55.964 56.400 -0.157 0.000 0.767 357 E CB 1.608 31.305 29.700 -0.006 0.000 1.220 357 E HN 0.441 nan 8.360 nan 0.000 0.427 358 Y N -0.296 120.159 120.300 0.259 0.000 2.641 358 Y HA 0.191 4.741 4.550 -0.000 0.000 0.248 358 Y C 0.105 176.246 175.900 0.401 0.000 1.170 358 Y CA -0.412 57.919 58.100 0.385 0.000 1.201 358 Y CB 1.115 39.694 38.460 0.199 0.000 1.232 358 Y HN 0.246 nan 8.280 nan 0.000 0.537 359 D N 0.814 121.342 120.400 0.212 0.000 2.469 359 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 359 D C 0.781 176.798 176.300 -0.472 0.000 1.173 359 D CA -0.270 53.684 54.000 -0.077 0.000 0.882 359 D CB 1.696 42.489 40.800 -0.012 0.000 1.129 359 D HN 0.153 nan 8.370 nan 0.000 0.549 360 L N 4.427 124.976 121.223 -1.124 0.000 2.081 360 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 360 L C 1.545 178.087 176.870 -0.546 0.000 1.080 360 L CA 2.049 56.163 54.840 -1.211 0.000 0.754 360 L CB -0.335 40.835 42.059 -1.481 0.000 0.893 360 L HN 0.484 nan 8.230 nan 0.000 0.433 361 E N -0.806 119.165 120.200 -0.381 0.000 2.268 361 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 361 E C 2.000 178.507 176.600 -0.157 0.000 0.995 361 E CA 0.850 57.119 56.400 -0.219 0.000 0.836 361 E CB -0.150 29.463 29.700 -0.146 0.000 0.763 361 E HN 0.538 nan 8.360 nan 0.000 0.491 362 L N 0.934 122.066 121.223 -0.152 0.000 2.591 362 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 362 L C 0.521 177.347 176.870 -0.075 0.000 1.133 362 L CA -0.046 54.743 54.840 -0.084 0.000 0.880 362 L CB 0.128 42.160 42.059 -0.045 0.000 1.033 362 L HN 0.048 nan 8.230 nan 0.000 0.450 363 I N -0.043 120.459 120.570 -0.114 0.000 2.342 363 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 363 I C 0.031 176.112 176.117 -0.060 0.000 1.010 363 I CA 0.066 61.320 61.300 -0.076 0.000 1.308 363 I CB 1.472 39.413 38.000 -0.099 0.000 1.400 363 I HN -0.111 nan 8.210 nan 0.000 0.488 364 T N 5.003 119.542 114.554 -0.025 0.000 2.758 364 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 364 T C -0.271 174.430 174.700 0.002 0.000 0.981 364 T CA -0.625 61.469 62.100 -0.011 0.000 0.965 364 T CB 0.995 69.862 68.868 -0.000 0.000 0.927 364 T HN 0.712 nan 8.240 nan 0.000 0.448 365 S N 0.675 116.376 115.700 0.003 0.000 2.547 365 S HA 0.450 4.920 4.470 -0.000 0.000 0.281 365 S C 0.189 174.804 174.600 0.024 0.000 1.118 365 S CA -0.867 57.337 58.200 0.007 0.000 0.947 365 S CB 0.630 63.820 63.200 -0.017 0.000 1.053 365 S HN 0.931 nan 8.310 nan 0.000 0.482 366 C N 1.809 121.128 119.300 0.032 0.000 4.356 366 C HA -0.181 4.279 4.460 -0.000 0.000 0.296 366 C C 1.424 176.481 174.990 0.111 0.000 1.424 366 C CA 0.552 59.611 59.018 0.067 0.000 2.000 366 C CB -3.363 24.411 27.740 0.057 0.000 1.262 366 C HN 1.702 nan 8.230 nan 0.000 0.789 367 S N -2.713 113.036 115.700 0.083 0.000 2.929 367 S HA -0.203 4.267 4.470 -0.000 0.000 0.271 367 S C 0.267 174.918 174.600 0.086 0.000 1.295 367 S CA 1.388 59.635 58.200 0.079 0.000 1.277 367 S CB -1.156 62.105 63.200 0.101 0.000 1.557 367 S HN 1.101 nan 8.310 nan 0.000 0.666 368 S N 2.297 118.060 115.700 0.106 0.000 2.638 368 S HA 0.795 5.265 4.470 -0.000 0.000 0.302 368 S C -0.262 174.371 174.600 0.054 0.000 1.096 368 S CA -0.807 57.473 58.200 0.133 0.000 0.953 368 S CB 1.701 65.047 63.200 0.243 0.000 1.107 368 S HN 0.607 nan 8.310 nan 0.000 0.503 369 N N -0.846 117.874 118.700 0.033 0.000 2.525 369 N HA 0.422 5.162 4.740 -0.000 0.000 0.270 369 N C -1.595 173.863 175.510 -0.087 0.000 1.321 369 N CA -0.619 52.406 53.050 -0.041 0.000 0.797 369 N CB 0.988 39.440 38.487 -0.059 0.000 1.529 369 N HN 0.328 nan 8.380 nan 0.000 0.491 370 V N 0.396 120.224 119.914 -0.142 0.000 2.583 370 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 370 V C 0.450 176.407 176.094 -0.229 0.000 1.051 370 V CA -0.035 62.152 62.300 -0.188 0.000 1.010 370 V CB 0.945 32.660 31.823 -0.180 0.000 0.988 370 V HN 0.845 nan 8.190 nan 0.000 0.478 371 S N 2.949 118.408 115.700 -0.402 0.000 2.661 371 S HA 0.813 5.283 4.470 -0.000 0.000 0.285 371 S C -1.102 173.322 174.600 -0.294 0.000 1.138 371 S CA -0.530 57.456 58.200 -0.357 0.000 0.855 371 S CB 2.071 65.034 63.200 -0.396 0.000 1.136 371 S HN 0.429 nan 8.310 nan 0.000 0.484 372 V N 1.562 121.424 119.914 -0.086 0.000 2.581 372 V HA 0.976 5.096 4.120 -0.000 0.000 0.303 372 V C 0.380 176.435 176.094 -0.065 0.000 1.041 372 V CA -0.223 61.975 62.300 -0.171 0.000 0.907 372 V CB 0.891 32.526 31.823 -0.314 0.000 0.994 372 V HN 1.125 nan 8.190 nan 0.000 0.442 373 A N 2.639 125.274 122.820 -0.309 0.000 2.535 373 A HA 0.877 5.197 4.320 -0.000 0.000 0.296 373 A C -1.219 175.880 177.584 -0.808 0.000 1.248 373 A CA -0.621 51.086 52.037 -0.550 0.000 0.686 373 A CB 1.739 20.246 19.000 -0.823 0.000 1.315 373 A HN 0.856 nan 8.150 nan 0.000 0.460 374 H N 0.082 118.811 119.070 -0.569 0.000 2.768 374 H HA 0.425 4.981 4.556 -0.000 0.000 0.371 374 H C -1.130 173.912 175.328 -0.477 0.000 1.151 374 H CA -0.316 55.430 56.048 -0.503 0.000 1.165 374 H CB 1.930 31.363 29.762 -0.548 0.000 1.722 374 H HN 0.911 nan 8.280 nan 0.000 0.543 375 D N 0.457 120.802 120.400 -0.092 0.000 2.507 375 D HA 0.242 4.882 4.640 -0.000 0.000 0.280 375 D C 1.387 177.820 176.300 0.223 0.000 1.219 375 D CA -0.375 53.646 54.000 0.034 0.000 1.085 375 D CB 0.177 40.982 40.800 0.008 0.000 1.134 375 D HN 0.439 nan 8.370 nan 0.000 0.583 376 A N -0.450 122.468 122.820 0.164 0.000 1.948 376 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 376 A C 2.140 179.794 177.584 0.117 0.000 1.177 376 A CA 2.001 54.116 52.037 0.129 0.000 0.636 376 A CB -1.017 18.027 19.000 0.074 0.000 0.815 376 A HN 0.439 nan 8.150 nan 0.000 0.449 377 S N -2.238 113.521 115.700 0.099 0.000 2.527 377 S HA 0.325 4.795 4.470 -0.000 0.000 0.222 377 S C 1.485 176.136 174.600 0.085 0.000 0.985 377 S CA 1.022 59.265 58.200 0.072 0.000 0.921 377 S CB 0.091 63.320 63.200 0.049 0.000 0.772 377 S HN 1.639 nan 8.310 nan 0.000 0.529 378 G N 1.799 110.679 108.800 0.133 0.000 2.176 378 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 378 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 378 G C 0.086 175.071 174.900 0.141 0.000 0.986 378 G CA 0.172 45.333 45.100 0.102 0.000 0.643 378 G HN 0.516 nan 8.290 nan 0.000 0.522 379 K N 0.941 121.396 120.400 0.091 0.000 2.382 379 K HA 0.359 4.679 4.320 -0.000 0.000 0.275 379 K C 0.637 177.217 176.600 -0.032 0.000 1.009 379 K CA -0.541 55.777 56.287 0.050 0.000 0.970 379 K CB 0.269 32.776 32.500 0.012 0.000 0.934 379 K HN 0.267 nan 8.250 nan 0.000 0.479 380 R N 2.396 122.824 120.500 -0.121 0.000 2.370 380 R HA 0.126 4.466 4.340 -0.000 0.000 0.309 380 R C -0.832 175.224 176.300 -0.406 0.000 1.059 380 R CA -0.284 55.559 56.100 -0.429 0.000 0.981 380 R CB 0.756 30.829 30.300 -0.378 0.000 0.972 380 R HN 0.299 nan 8.270 nan 0.000 0.437 381 V N 5.421 125.040 119.914 -0.492 0.000 2.487 381 V HA 0.256 4.376 4.120 -0.000 0.000 0.298 381 V C -0.813 175.094 176.094 -0.311 0.000 1.028 381 V CA -0.883 61.237 62.300 -0.300 0.000 0.860 381 V CB 1.282 32.986 31.823 -0.199 0.000 0.991 381 V HN 0.576 nan 8.190 nan 0.000 0.427 382 Y N 5.241 125.526 120.300 -0.025 0.000 2.310 382 Y HA 0.650 5.200 4.550 -0.000 0.000 0.326 382 Y C 0.000 175.955 175.900 0.091 0.000 1.151 382 Y CA -0.278 57.816 58.100 -0.009 0.000 1.195 382 Y CB 1.197 39.610 38.460 -0.078 0.000 1.210 382 Y HN 0.727 nan 8.280 nan 0.000 0.483 383 Y N 0.441 120.790 120.300 0.082 0.000 2.597 383 Y HA 0.655 5.205 4.550 -0.000 0.000 0.340 383 Y C -2.163 173.787 175.900 0.084 0.000 1.097 383 Y CA -2.007 56.125 58.100 0.054 0.000 1.037 383 Y CB 0.664 39.129 38.460 0.008 0.000 1.305 383 Y HN 0.455 nan 8.280 nan 0.000 0.463 384 L N 2.457 123.737 121.223 0.095 0.000 2.276 384 L HA 0.712 5.052 4.340 -0.000 0.000 0.286 384 L C 0.047 177.092 176.870 0.293 0.000 1.061 384 L CA 0.554 55.441 54.840 0.078 0.000 0.807 384 L CB 1.108 43.223 42.059 0.093 0.000 1.177 384 L HN 1.029 nan 8.230 nan 0.000 0.429 385 T N 4.666 119.352 114.554 0.221 0.000 2.742 385 T HA 0.896 5.246 4.350 -0.000 0.000 0.282 385 T C -1.076 173.779 174.700 0.258 0.000 1.025 385 T CA -0.592 61.743 62.100 0.393 0.000 1.020 385 T CB 1.158 70.220 68.868 0.324 0.000 1.317 385 T HN 0.841 nan 8.240 nan 0.000 0.538 386 R N 0.385 120.970 120.500 0.141 0.000 2.728 386 R HA 0.431 4.771 4.340 -0.000 0.000 0.274 386 R C -1.613 174.550 176.300 -0.228 0.000 1.030 386 R CA -1.000 55.066 56.100 -0.057 0.000 0.876 386 R CB 0.303 30.517 30.300 -0.143 0.000 1.259 386 R HN 0.506 nan 8.270 nan 0.000 0.468 387 D N 1.873 122.130 120.400 -0.239 0.000 2.434 387 D HA 0.055 4.695 4.640 -0.000 0.000 0.252 387 D C -1.318 174.639 176.300 -0.572 0.000 1.185 387 D CA -1.312 52.490 54.000 -0.330 0.000 0.886 387 D CB 1.279 41.965 40.800 -0.190 0.000 1.148 387 D HN 0.338 nan 8.370 nan 0.000 0.483 388 P HA -0.028 nan 4.420 nan 0.000 0.241 388 P C 1.219 178.184 177.300 -0.558 0.000 1.191 388 P CA 0.245 62.644 63.100 -1.168 0.000 0.771 388 P CB 0.316 31.145 31.700 -1.452 0.000 0.929 389 T N 0.059 114.407 114.554 -0.343 0.000 2.635 389 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 389 T C 1.798 176.428 174.700 -0.117 0.000 1.040 389 T CA 2.456 64.451 62.100 -0.173 0.000 1.156 389 T CB -1.101 67.709 68.868 -0.097 0.000 0.863 389 T HN 0.206 nan 8.240 nan 0.000 0.430 390 T N 2.051 116.543 114.554 -0.103 0.000 2.777 390 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 390 T C -0.591 174.069 174.700 -0.067 0.000 1.040 390 T CA 1.094 63.166 62.100 -0.047 0.000 1.141 390 T CB -1.154 67.727 68.868 0.022 0.000 0.868 390 T HN 0.345 nan 8.240 nan 0.000 0.444 391 P HA 0.019 nan 4.420 nan 0.000 0.216 391 P C 1.410 178.734 177.300 0.040 0.000 1.150 391 P CA 0.886 63.977 63.100 -0.015 0.000 0.837 391 P CB -0.153 31.506 31.700 -0.067 0.000 0.786 392 L N -1.515 119.683 121.223 -0.041 0.000 2.131 392 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 392 L C 2.450 179.346 176.870 0.044 0.000 1.087 392 L CA 1.136 55.982 54.840 0.009 0.000 0.767 392 L CB -1.008 41.019 42.059 -0.054 0.000 0.917 392 L HN -0.064 nan 8.230 nan 0.000 0.441 393 A N 0.365 123.199 122.820 0.023 0.000 1.902 393 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 393 A C 2.370 180.013 177.584 0.098 0.000 1.181 393 A CA 1.405 53.475 52.037 0.055 0.000 0.623 393 A CB -0.398 18.608 19.000 0.011 0.000 0.818 393 A HN 0.306 nan 8.150 nan 0.000 0.443 394 R N -0.611 119.923 120.500 0.057 0.000 2.090 394 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 394 R C 2.468 178.923 176.300 0.258 0.000 1.110 394 R CA 0.978 57.139 56.100 0.101 0.000 0.973 394 R CB -0.429 29.876 30.300 0.008 0.000 0.869 394 R HN 0.503 nan 8.270 nan 0.000 0.440 395 A N 1.494 124.474 122.820 0.266 0.000 1.908 395 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 395 A C 2.384 180.152 177.584 0.308 0.000 1.181 395 A CA 1.835 54.114 52.037 0.403 0.000 0.627 395 A CB -0.673 18.546 19.000 0.364 0.000 0.818 395 A HN 0.397 nan 8.150 nan 0.000 0.445 396 A N -1.472 121.458 122.820 0.182 0.000 1.902 396 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 396 A C 2.119 179.820 177.584 0.194 0.000 1.181 396 A CA 1.451 53.563 52.037 0.125 0.000 0.623 396 A CB -0.831 18.242 19.000 0.120 0.000 0.818 396 A HN 0.862 nan 8.150 nan 0.000 0.443 397 W N 0.989 122.336 121.300 0.079 0.000 2.409 397 W HA -0.097 4.563 4.660 -0.000 0.000 0.299 397 W C 1.457 178.038 176.519 0.103 0.000 1.203 397 W CA 1.725 59.111 57.345 0.069 0.000 1.298 397 W CB -0.212 29.269 29.460 0.035 0.000 1.127 397 W HN 0.542 nan 8.180 nan 0.000 0.528 398 E N -0.611 119.855 120.200 0.443 0.000 2.418 398 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 398 E C 1.887 178.673 176.600 0.310 0.000 1.026 398 E CA 1.284 57.924 56.400 0.401 0.000 0.862 398 E CB -0.034 29.968 29.700 0.502 0.000 0.799 398 E HN 0.072 nan 8.360 nan 0.000 0.518 399 T N 0.180 114.877 114.554 0.238 0.000 2.978 399 T HA 0.024 4.374 4.350 -0.000 0.000 0.262 399 T C 1.874 176.563 174.700 -0.019 0.000 1.063 399 T CA 0.947 63.124 62.100 0.129 0.000 1.140 399 T CB 0.126 69.058 68.868 0.107 0.000 0.886 399 T HN 0.217 nan 8.240 nan 0.000 0.470 400 A N 1.131 123.893 122.820 -0.097 0.000 2.030 400 A HA 0.276 4.596 4.320 -0.000 0.000 0.215 400 A C 1.048 178.460 177.584 -0.287 0.000 1.164 400 A CA 0.247 52.158 52.037 -0.209 0.000 0.697 400 A CB 0.187 19.021 19.000 -0.276 0.000 0.827 400 A HN 0.344 nan 8.150 nan 0.000 0.457 401 R N -0.142 120.184 120.500 -0.289 0.000 2.673 401 R HA 0.403 4.743 4.340 -0.000 0.000 0.281 401 R C -1.333 174.912 176.300 -0.090 0.000 0.991 401 R CA -0.880 55.071 56.100 -0.248 0.000 0.896 401 R CB 0.968 31.083 30.300 -0.309 0.000 1.201 401 R HN 0.328 nan 8.270 nan 0.000 0.457 402 H N 1.641 120.736 119.070 0.042 0.000 2.886 402 H HA 0.115 4.671 4.556 -0.000 0.000 0.329 402 H C 0.314 175.707 175.328 0.108 0.000 1.044 402 H CA 0.543 56.640 56.048 0.081 0.000 1.456 402 H CB 0.984 30.777 29.762 0.052 0.000 1.464 402 H HN 0.662 nan 8.280 nan 0.000 0.573 403 T N 0.299 115.011 114.554 0.263 0.000 2.896 403 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 403 T C -1.566 173.213 174.700 0.131 0.000 1.108 403 T CA -1.470 60.751 62.100 0.201 0.000 1.004 403 T CB 2.255 71.270 68.868 0.245 0.000 1.159 403 T HN 0.250 nan 8.240 nan 0.000 0.499 404 P HA 0.132 nan 4.420 nan 0.000 0.215 404 P C 0.118 177.445 177.300 0.046 0.000 1.157 404 P CA 0.457 63.579 63.100 0.037 0.000 0.856 404 P CB -0.004 31.703 31.700 0.012 0.000 0.786 405 V N 2.319 122.255 119.914 0.036 0.000 2.435 405 V HA 0.236 4.356 4.120 -0.000 0.000 0.290 405 V C 0.057 176.140 176.094 -0.017 0.000 1.030 405 V CA -0.767 61.531 62.300 -0.003 0.000 0.881 405 V CB 1.389 33.203 31.823 -0.016 0.000 0.983 405 V HN 0.066 nan 8.190 nan 0.000 0.445 406 N N 2.998 121.623 118.700 -0.124 0.000 2.645 406 N HA 0.081 4.821 4.740 -0.000 0.000 0.233 406 N C 1.285 176.567 175.510 -0.380 0.000 1.058 406 N CA 0.106 52.989 53.050 -0.278 0.000 0.942 406 N CB 1.602 39.739 38.487 -0.583 0.000 1.210 406 N HN 0.828 nan 8.380 nan 0.000 0.512 407 S N 1.793 117.414 115.700 -0.132 0.000 2.402 407 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 407 S C 1.815 176.389 174.600 -0.043 0.000 1.021 407 S CA 0.112 58.274 58.200 -0.063 0.000 0.974 407 S CB -0.400 62.818 63.200 0.031 0.000 0.800 407 S HN 0.777 nan 8.310 nan 0.000 0.484 408 W N 1.402 122.647 121.300 -0.092 0.000 2.363 408 W HA -0.049 4.611 4.660 -0.000 0.000 0.296 408 W C 1.685 178.128 176.519 -0.127 0.000 1.212 408 W CA 0.538 57.794 57.345 -0.148 0.000 1.260 408 W CB -1.050 28.062 29.460 -0.581 0.000 1.131 408 W HN 0.371 nan 8.180 nan 0.000 0.530 409 L N 2.984 123.564 121.223 -1.072 0.000 2.027 409 L HA 0.141 4.481 4.340 -0.000 0.000 0.206 409 L C 2.632 179.302 176.870 -0.333 0.000 1.074 409 L CA 2.869 57.136 54.840 -0.956 0.000 0.745 409 L CB -1.428 39.858 42.059 -1.287 0.000 0.898 409 L HN 0.043 nan 8.230 nan 0.000 0.433 410 G N -0.800 107.837 108.800 -0.272 0.000 2.432 410 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 410 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 410 G C 1.477 176.390 174.900 0.023 0.000 1.135 410 G CA 0.698 45.726 45.100 -0.121 0.000 0.767 410 G HN 0.430 nan 8.290 nan 0.000 0.550 411 N N 0.519 119.287 118.700 0.113 0.000 2.188 411 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 411 N C 2.243 177.912 175.510 0.266 0.000 1.018 411 N CA 0.489 53.730 53.050 0.317 0.000 0.858 411 N CB -0.154 38.575 38.487 0.403 0.000 0.989 411 N HN 0.323 nan 8.380 nan 0.000 0.426 412 I N 0.868 121.550 120.570 0.186 0.000 2.226 412 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 412 I C 1.920 178.091 176.117 0.090 0.000 1.100 412 I CA 0.882 62.268 61.300 0.144 0.000 1.374 412 I CB -0.149 37.996 38.000 0.240 0.000 1.057 412 I HN 0.063 nan 8.210 nan 0.000 0.413 413 I N -0.031 120.597 120.570 0.097 0.000 2.315 413 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 413 I C 2.420 178.638 176.117 0.169 0.000 1.117 413 I CA 1.144 62.530 61.300 0.144 0.000 1.404 413 I CB -0.207 37.873 38.000 0.133 0.000 1.071 413 I HN 0.238 nan 8.210 nan 0.000 0.419 414 M N -0.782 118.839 119.600 0.034 0.000 2.334 414 M HA -0.054 4.426 4.480 -0.000 0.000 0.266 414 M C 0.975 177.040 176.300 -0.392 0.000 1.082 414 M CA 1.554 56.754 55.300 -0.166 0.000 1.141 414 M CB -0.651 31.746 32.600 -0.338 0.000 1.380 414 M HN 0.173 nan 8.290 nan 0.000 0.440 415 Y N -0.459 119.829 120.300 -0.020 0.000 2.734 415 Y HA 0.500 5.050 4.550 -0.000 0.000 0.278 415 Y C 1.795 177.443 175.900 -0.420 0.000 1.108 415 Y CA -0.331 57.651 58.100 -0.197 0.000 1.211 415 Y CB -0.860 37.436 38.460 -0.274 0.000 1.182 415 Y HN 0.148 nan 8.280 nan 0.000 0.547 416 A N 1.003 123.608 122.820 -0.358 0.000 1.917 416 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 416 A C -0.334 176.978 177.584 -0.453 0.000 1.182 416 A CA 1.749 53.547 52.037 -0.398 0.000 0.633 416 A CB -1.406 17.330 19.000 -0.440 0.000 0.819 416 A HN 0.285 nan 8.150 nan 0.000 0.448 417 P HA -0.008 nan 4.420 nan 0.000 0.226 417 P C 0.704 177.744 177.300 -0.434 0.000 1.153 417 P CA 1.347 64.185 63.100 -0.436 0.000 0.777 417 P CB -0.453 31.032 31.700 -0.357 0.000 0.794 418 T N -2.814 111.492 114.554 -0.414 0.000 2.918 418 T HA 0.119 4.469 4.350 -0.000 0.000 0.302 418 T C 1.153 175.461 174.700 -0.653 0.000 1.045 418 T CA -0.584 61.223 62.100 -0.489 0.000 1.114 418 T CB 0.651 69.048 68.868 -0.785 0.000 0.965 418 T HN -0.096 nan 8.240 nan 0.000 0.540 419 L N 2.496 123.263 121.223 -0.760 0.000 2.056 419 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 419 L C 2.493 179.053 176.870 -0.517 0.000 1.078 419 L CA 1.313 55.694 54.840 -0.766 0.000 0.749 419 L CB -0.400 41.048 42.059 -1.018 0.000 0.901 419 L HN 0.935 nan 8.230 nan 0.000 0.433 420 W N -0.540 120.555 121.300 -0.342 0.000 2.402 420 W HA -0.036 4.624 4.660 -0.000 0.000 0.286 420 W C 1.988 178.366 176.519 -0.236 0.000 1.221 420 W CA 0.688 57.864 57.345 -0.282 0.000 1.257 420 W CB -1.174 28.159 29.460 -0.211 0.000 1.120 420 W HN 0.258 nan 8.180 nan 0.000 0.551 421 A N 1.794 124.184 122.820 -0.717 0.000 1.929 421 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 421 A C 2.244 179.676 177.584 -0.252 0.000 1.176 421 A CA 1.467 53.210 52.037 -0.489 0.000 0.628 421 A CB -0.668 17.858 19.000 -0.789 0.000 0.816 421 A HN 0.287 nan 8.150 nan 0.000 0.444 422 R N -1.156 119.126 120.500 -0.364 0.000 2.057 422 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 422 R C 2.390 178.557 176.300 -0.221 0.000 1.136 422 R CA 1.581 57.511 56.100 -0.284 0.000 0.952 422 R CB -0.431 29.574 30.300 -0.492 0.000 0.848 422 R HN 0.638 nan 8.270 nan 0.000 0.430 423 M N 0.425 119.723 119.600 -0.502 0.000 2.117 423 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 423 M C 1.668 177.825 176.300 -0.239 0.000 1.065 423 M CA 1.853 56.892 55.300 -0.435 0.000 1.114 423 M CB 0.149 32.438 32.600 -0.519 0.000 1.361 423 M HN 0.111 nan 8.290 nan 0.000 0.408 424 I N -0.696 119.615 120.570 -0.432 0.000 2.834 424 I HA -0.128 4.042 4.170 -0.000 0.000 0.239 424 I C 2.138 178.109 176.117 -0.243 0.000 1.073 424 I CA 0.311 61.138 61.300 -0.788 0.000 1.459 424 I CB -0.457 37.112 38.000 -0.718 0.000 1.288 424 I HN 0.230 nan 8.210 nan 0.000 0.455 425 L N 0.369 121.612 121.223 0.034 0.000 2.012 425 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 425 L C 2.707 179.845 176.870 0.445 0.000 1.073 425 L CA 1.661 56.700 54.840 0.330 0.000 0.748 425 L CB -0.463 41.828 42.059 0.388 0.000 0.891 425 L HN 0.304 nan 8.230 nan 0.000 0.431 426 M N -1.016 118.802 119.600 0.363 0.000 2.067 426 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 426 M C 2.356 179.095 176.300 0.731 0.000 1.069 426 M CA 2.089 57.684 55.300 0.491 0.000 1.117 426 M CB -0.739 31.961 32.600 0.167 0.000 1.334 426 M HN 0.243 nan 8.290 nan 0.000 0.407 427 T N -1.216 113.772 114.554 0.723 0.000 2.684 427 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 427 T C 1.666 176.666 174.700 0.500 0.000 1.036 427 T CA 1.993 64.537 62.100 0.739 0.000 1.148 427 T CB -0.568 68.748 68.868 0.747 0.000 0.863 427 T HN 0.487 nan 8.240 nan 0.000 0.436 428 H N 0.085 119.331 119.070 0.294 0.000 2.321 428 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 428 H C 1.770 177.005 175.328 -0.156 0.000 1.087 428 H CA 1.602 57.699 56.048 0.082 0.000 1.319 428 H CB -0.366 29.322 29.762 -0.124 0.000 1.379 428 H HN 0.334 nan 8.280 nan 0.000 0.501 429 F N -1.221 118.727 119.950 -0.002 0.000 2.293 429 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 429 F C 1.810 177.479 175.800 -0.217 0.000 1.089 429 F CA 0.449 58.233 58.000 -0.360 0.000 1.377 429 F CB -0.353 38.043 39.000 -1.006 0.000 1.051 429 F HN 0.150 nan 8.300 nan 0.000 0.511 430 F N -0.691 119.374 119.950 0.191 0.000 2.293 430 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 430 F C 2.705 178.553 175.800 0.080 0.000 1.086 430 F CA 1.364 59.489 58.000 0.208 0.000 1.375 430 F CB -0.716 38.517 39.000 0.388 0.000 1.045 430 F HN -0.112 nan 8.300 nan 0.000 0.516 431 S N 0.431 116.229 115.700 0.163 0.000 2.356 431 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 431 S C 2.118 176.680 174.600 -0.063 0.000 1.032 431 S CA 1.468 59.675 58.200 0.012 0.000 1.005 431 S CB -0.419 62.752 63.200 -0.048 0.000 0.867 431 S HN 0.338 nan 8.310 nan 0.000 0.449 432 I N 1.181 121.655 120.570 -0.161 0.000 2.252 432 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 432 I C 2.096 178.186 176.117 -0.044 0.000 1.102 432 I CA 0.970 62.179 61.300 -0.152 0.000 1.385 432 I CB -0.326 37.528 38.000 -0.244 0.000 1.064 432 I HN 0.301 nan 8.210 nan 0.000 0.414 433 L N 0.098 121.309 121.223 -0.020 0.000 2.201 433 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 433 L C 2.475 179.370 176.870 0.042 0.000 1.105 433 L CA 1.029 55.878 54.840 0.014 0.000 0.775 433 L CB -0.362 41.673 42.059 -0.039 0.000 0.913 433 L HN 0.308 nan 8.230 nan 0.000 0.440 434 L N -0.429 120.828 121.223 0.056 0.000 2.072 434 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 434 L C 2.777 179.663 176.870 0.027 0.000 1.079 434 L CA 1.107 55.983 54.840 0.060 0.000 0.752 434 L CB -0.373 41.726 42.059 0.067 0.000 0.906 434 L HN 0.212 nan 8.230 nan 0.000 0.436 435 A N -1.201 121.622 122.820 0.005 0.000 2.015 435 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 435 A C 1.998 179.584 177.584 0.004 0.000 1.163 435 A CA 1.081 53.113 52.037 -0.007 0.000 0.646 435 A CB -0.130 18.850 19.000 -0.032 0.000 0.806 435 A HN 0.402 nan 8.150 nan 0.000 0.448 436 Q N -0.670 119.139 119.800 0.014 0.000 2.356 436 Q HA 0.100 4.440 4.340 -0.000 0.000 0.205 436 Q C -0.533 175.489 176.000 0.037 0.000 0.901 436 Q CA 0.420 56.240 55.803 0.029 0.000 0.938 436 Q CB 0.065 28.830 28.738 0.044 0.000 1.081 436 Q HN 0.782 nan 8.270 nan 0.000 0.517 437 E N 0.723 120.945 120.200 0.038 0.000 2.271 437 E HA -0.238 4.112 4.350 -0.000 0.000 0.223 437 E C -0.378 176.252 176.600 0.050 0.000 1.223 437 E CA 0.292 56.718 56.400 0.044 0.000 0.704 437 E CB -1.431 28.290 29.700 0.036 0.000 1.194 437 E HN 0.448 nan 8.360 nan 0.000 0.375 438 Q N -0.322 119.513 119.800 0.057 0.000 2.135 438 Q HA 0.238 4.578 4.340 -0.000 0.000 0.222 438 Q C 1.652 177.692 176.000 0.067 0.000 0.808 438 Q CA -0.275 55.567 55.803 0.065 0.000 1.049 438 Q CB 0.524 29.310 28.738 0.080 0.000 1.168 438 Q HN 0.372 nan 8.270 nan 0.000 0.483 439 L N 0.620 121.883 121.223 0.067 0.000 2.042 439 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 439 L C 1.724 178.643 176.870 0.082 0.000 1.076 439 L CA 1.594 56.479 54.840 0.076 0.000 0.749 439 L CB -0.083 42.047 42.059 0.119 0.000 0.893 439 L HN 0.326 nan 8.230 nan 0.000 0.432 440 E N -0.373 119.873 120.200 0.076 0.000 2.502 440 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 440 E C 0.650 177.289 176.600 0.064 0.000 1.062 440 E CA -0.066 56.377 56.400 0.071 0.000 0.867 440 E CB 0.200 29.937 29.700 0.062 0.000 0.888 440 E HN 0.230 nan 8.360 nan 0.000 0.510 441 K N 1.921 122.360 120.400 0.065 0.000 2.316 441 K HA 0.264 4.584 4.320 -0.000 0.000 0.289 441 K C -0.535 176.103 176.600 0.064 0.000 1.070 441 K CA -0.300 56.025 56.287 0.063 0.000 0.928 441 K CB 0.693 33.233 32.500 0.067 0.000 1.039 441 K HN -0.116 nan 8.250 nan 0.000 0.480 442 A N 5.411 128.265 122.820 0.057 0.000 2.477 442 A HA 0.316 4.636 4.320 -0.000 0.000 0.246 442 A C -0.421 177.188 177.584 0.042 0.000 1.078 442 A CA -0.263 51.804 52.037 0.050 0.000 0.770 442 A CB 0.168 19.200 19.000 0.053 0.000 1.011 442 A HN 0.793 nan 8.150 nan 0.000 0.494 443 L N 1.557 122.787 121.223 0.011 0.000 2.341 443 L HA 0.411 4.751 4.340 -0.000 0.000 0.267 443 L C -0.841 176.000 176.870 -0.048 0.000 1.009 443 L CA -1.078 53.752 54.840 -0.017 0.000 0.819 443 L CB 1.994 44.012 42.059 -0.069 0.000 1.323 443 L HN 0.562 nan 8.230 nan 0.000 0.425 444 D N 1.151 121.531 120.400 -0.034 0.000 2.225 444 D HA 0.445 5.085 4.640 -0.000 0.000 0.248 444 D C -0.565 175.665 176.300 -0.117 0.000 1.096 444 D CA -0.022 53.955 54.000 -0.038 0.000 0.863 444 D CB 1.378 42.200 40.800 0.038 0.000 1.156 444 D HN 0.567 nan 8.370 nan 0.000 0.450 445 C N 0.873 120.091 119.300 -0.136 0.000 3.080 445 C HA 0.628 5.088 4.460 -0.000 0.000 0.307 445 C C -0.851 174.072 174.990 -0.111 0.000 1.311 445 C CA -0.977 57.938 59.018 -0.171 0.000 1.533 445 C CB 1.920 29.503 27.740 -0.261 0.000 1.970 445 C HN 0.399 nan 8.230 nan 0.000 0.467 446 Q N 1.005 120.749 119.800 -0.094 0.000 2.293 446 Q HA 0.625 4.965 4.340 -0.000 0.000 0.261 446 Q C -1.077 174.886 176.000 -0.061 0.000 0.960 446 Q CA -0.087 55.691 55.803 -0.042 0.000 0.882 446 Q CB 2.131 30.863 28.738 -0.010 0.000 1.275 446 Q HN 0.785 nan 8.270 nan 0.000 0.445 447 I N 3.090 123.635 120.570 -0.041 0.000 2.439 447 I HA 0.149 4.319 4.170 -0.000 0.000 0.283 447 I C -0.841 175.308 176.117 0.054 0.000 1.023 447 I CA -0.805 60.388 61.300 -0.178 0.000 1.100 447 I CB 0.855 38.461 38.000 -0.658 0.000 1.238 447 I HN 0.574 nan 8.210 nan 0.000 0.445 448 Y N 5.120 125.479 120.300 0.099 0.000 3.589 448 Y HA -0.262 4.288 4.550 -0.000 0.000 0.218 448 Y C 1.459 177.380 175.900 0.035 0.000 1.234 448 Y CA 1.102 59.272 58.100 0.117 0.000 1.576 448 Y CB -1.927 36.620 38.460 0.144 0.000 1.487 448 Y HN 0.965 nan 8.280 nan 0.000 0.616 449 G N -2.128 106.785 108.800 0.188 0.000 2.284 449 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.247 449 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.247 449 G C 0.440 175.373 174.900 0.055 0.000 1.012 449 G CA 0.138 45.301 45.100 0.105 0.000 0.618 449 G HN 1.582 nan 8.290 nan 0.000 0.521 450 A N -0.242 122.617 122.820 0.066 0.000 2.331 450 A HA 0.611 4.931 4.320 -0.000 0.000 0.283 450 A C 0.710 178.135 177.584 -0.264 0.000 1.142 450 A CA 0.464 52.402 52.037 -0.165 0.000 0.812 450 A CB 0.797 19.660 19.000 -0.229 0.000 1.074 450 A HN 1.626 nan 8.150 nan 0.000 0.497 451 C N 3.727 122.788 119.300 -0.399 0.000 2.394 451 C HA 0.674 5.134 4.460 -0.000 0.000 0.362 451 C C -0.691 173.885 174.990 -0.689 0.000 1.268 451 C CA -0.448 58.368 59.018 -0.337 0.000 1.828 451 C CB -1.885 25.777 27.740 -0.131 0.000 2.442 451 C HN 0.648 nan 8.230 nan 0.000 0.549 452 Y N 3.194 123.243 120.300 -0.418 0.000 2.509 452 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 452 Y C 0.553 176.254 175.900 -0.331 0.000 1.038 452 Y CA -0.373 57.441 58.100 -0.476 0.000 1.089 452 Y CB 1.698 39.805 38.460 -0.588 0.000 1.241 452 Y HN 0.600 nan 8.280 nan 0.000 0.468 453 S N 3.557 119.180 115.700 -0.129 0.000 2.438 453 S HA 0.674 5.144 4.470 -0.000 0.000 0.316 453 S C -1.003 173.610 174.600 0.022 0.000 1.084 453 S CA -0.349 57.832 58.200 -0.030 0.000 1.107 453 S CB -0.432 62.779 63.200 0.017 0.000 0.981 453 S HN 0.538 nan 8.310 nan 0.000 0.466 454 I N 3.730 124.305 120.570 0.010 0.000 2.545 454 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 454 I C -0.233 175.907 176.117 0.039 0.000 1.040 454 I CA -0.708 60.619 61.300 0.044 0.000 1.068 454 I CB 2.306 40.319 38.000 0.022 0.000 1.251 454 I HN 0.551 nan 8.210 nan 0.000 0.424 455 E N 6.599 126.842 120.200 0.072 0.000 2.167 455 E HA 0.207 4.557 4.350 -0.000 0.000 0.284 455 E C -1.810 174.848 176.600 0.096 0.000 1.016 455 E CA -1.584 54.861 56.400 0.075 0.000 0.817 455 E CB 1.435 31.182 29.700 0.079 0.000 1.080 455 E HN 0.312 nan 8.360 nan 0.000 0.397 456 P HA -0.171 nan 4.420 nan 0.000 0.216 456 P C 0.876 178.326 177.300 0.251 0.000 1.150 456 P CA 1.074 64.250 63.100 0.127 0.000 0.837 456 P CB 0.226 31.935 31.700 0.014 0.000 0.786 457 L N -0.867 120.483 121.223 0.213 0.000 2.633 457 L HA -0.089 4.251 4.340 -0.000 0.000 0.235 457 L C 1.142 178.119 176.870 0.178 0.000 1.163 457 L CA 1.001 55.985 54.840 0.241 0.000 0.859 457 L CB -0.560 41.603 42.059 0.173 0.000 0.973 457 L HN -0.025 nan 8.230 nan 0.000 0.451 458 D N -0.868 119.627 120.400 0.159 0.000 2.369 458 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 458 D C 2.185 178.558 176.300 0.122 0.000 1.077 458 D CA 0.163 54.228 54.000 0.110 0.000 0.842 458 D CB 0.488 41.341 40.800 0.088 0.000 0.947 458 D HN 0.271 nan 8.370 nan 0.000 0.509 459 L N 1.137 122.476 121.223 0.193 0.000 2.079 459 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 459 L C -0.521 176.459 176.870 0.183 0.000 1.081 459 L CA 1.472 56.440 54.840 0.213 0.000 0.752 459 L CB -1.448 40.802 42.059 0.318 0.000 0.896 459 L HN 0.024 nan 8.230 nan 0.000 0.433 460 P HA -0.187 nan 4.420 nan 0.000 0.215 460 P C 1.365 178.708 177.300 0.073 0.000 1.153 460 P CA 1.331 64.449 63.100 0.031 0.000 0.853 460 P CB 0.082 31.653 31.700 -0.215 0.000 0.788 461 Q N -0.920 118.877 119.800 -0.005 0.000 2.062 461 Q HA -0.027 4.313 4.340 -0.000 0.000 0.196 461 Q C 2.230 178.224 176.000 -0.010 0.000 0.967 461 Q CA 1.061 56.847 55.803 -0.029 0.000 0.832 461 Q CB -0.831 27.872 28.738 -0.058 0.000 0.899 461 Q HN 0.197 nan 8.270 nan 0.000 0.442 462 I N 0.526 121.092 120.570 -0.005 0.000 2.185 462 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 462 I C 2.084 178.214 176.117 0.022 0.000 1.088 462 I CA 1.368 62.640 61.300 -0.045 0.000 1.347 462 I CB -0.308 37.711 38.000 0.031 0.000 1.041 462 I HN 0.230 nan 8.210 nan 0.000 0.415 463 I N 0.149 120.794 120.570 0.125 0.000 2.286 463 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 463 I C 2.625 178.760 176.117 0.030 0.000 1.104 463 I CA 1.208 62.599 61.300 0.151 0.000 1.397 463 I CB -0.391 37.719 38.000 0.185 0.000 1.072 463 I HN 0.281 nan 8.210 nan 0.000 0.417 464 E N 1.082 121.329 120.200 0.079 0.000 2.118 464 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 464 E C 2.373 178.951 176.600 -0.037 0.000 0.992 464 E CA 1.151 57.564 56.400 0.022 0.000 0.804 464 E CB 0.122 29.894 29.700 0.120 0.000 0.741 464 E HN 0.243 nan 8.360 nan 0.000 0.458 465 R N 0.013 120.481 120.500 -0.055 0.000 2.090 465 R HA -0.007 4.333 4.340 -0.000 0.000 0.228 465 R C 2.427 178.641 176.300 -0.144 0.000 1.110 465 R CA 0.683 56.722 56.100 -0.102 0.000 0.973 465 R CB -0.256 29.957 30.300 -0.144 0.000 0.869 465 R HN 0.335 nan 8.270 nan 0.000 0.440 466 L N -0.902 120.215 121.223 -0.177 0.000 2.209 466 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 466 L C 1.596 178.145 176.870 -0.534 0.000 1.094 466 L CA 0.968 55.587 54.840 -0.369 0.000 0.790 466 L CB -0.187 41.611 42.059 -0.435 0.000 0.932 466 L HN 0.250 nan 8.230 nan 0.000 0.447 467 H N -1.123 117.861 119.070 -0.144 0.000 3.241 467 H HA 0.300 4.856 4.556 -0.000 0.000 0.260 467 H C 0.845 176.072 175.328 -0.168 0.000 1.084 467 H CA 0.681 56.632 56.048 -0.162 0.000 1.203 467 H CB 1.147 30.788 29.762 -0.202 0.000 1.524 467 H HN 0.257 nan 8.280 nan 0.000 0.521 468 G N 1.282 110.043 108.800 -0.065 0.000 2.758 468 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 468 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 468 G C 0.744 175.563 174.900 -0.134 0.000 1.389 468 G CA -0.145 44.913 45.100 -0.069 0.000 0.845 468 G HN 0.205 nan 8.290 nan 0.000 0.572 469 L N 1.136 122.342 121.223 -0.028 0.000 2.127 469 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 469 L C 3.280 180.136 176.870 -0.023 0.000 1.089 469 L CA 2.418 57.303 54.840 0.075 0.000 0.757 469 L CB -0.628 41.553 42.059 0.203 0.000 0.899 469 L HN 1.015 nan 8.230 nan 0.000 0.434 470 S N 0.323 115.993 115.700 -0.050 0.000 2.440 470 S HA -0.222 4.248 4.470 -0.000 0.000 0.240 470 S C 2.070 176.589 174.600 -0.136 0.000 1.014 470 S CA 0.951 59.121 58.200 -0.050 0.000 0.980 470 S CB -0.408 62.759 63.200 -0.054 0.000 0.775 470 S HN 0.390 nan 8.310 nan 0.000 0.499 471 A N 0.391 123.026 122.820 -0.308 0.000 2.125 471 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 471 A C 1.355 178.739 177.584 -0.334 0.000 1.156 471 A CA 0.833 52.621 52.037 -0.416 0.000 0.671 471 A CB -0.793 17.856 19.000 -0.585 0.000 0.794 471 A HN 0.610 nan 8.150 nan 0.000 0.459 472 F N -0.036 119.938 119.950 0.039 0.000 2.732 472 F HA 0.167 4.694 4.527 -0.000 0.000 0.303 472 F C 1.513 177.373 175.800 0.100 0.000 1.110 472 F CA 0.356 58.409 58.000 0.088 0.000 1.355 472 F CB 0.024 39.118 39.000 0.156 0.000 1.081 472 F HN 0.251 nan 8.300 nan 0.000 0.565 473 S N -1.996 113.814 115.700 0.184 0.000 2.976 473 S HA 0.259 4.729 4.470 -0.000 0.000 0.252 473 S C -0.078 174.614 174.600 0.154 0.000 0.940 473 S CA -0.413 57.891 58.200 0.174 0.000 1.283 473 S CB -0.700 62.593 63.200 0.155 0.000 1.194 473 S HN 0.036 nan 8.310 nan 0.000 0.662 474 L N 3.329 124.562 121.223 0.017 0.000 2.485 474 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 474 L C 0.638 177.458 176.870 -0.084 0.000 1.207 474 L CA 0.419 55.159 54.840 -0.167 0.000 0.855 474 L CB 0.000 41.811 42.059 -0.415 0.000 1.114 474 L HN 0.700 nan 8.230 nan 0.000 0.485 475 H N -1.110 117.759 119.070 -0.334 0.000 2.918 475 H HA 0.302 4.858 4.556 -0.000 0.000 0.303 475 H C -0.079 175.126 175.328 -0.204 0.000 1.380 475 H CA -0.626 55.319 56.048 -0.171 0.000 1.134 475 H CB 0.851 30.613 29.762 -0.000 0.000 1.842 475 H HN 0.481 nan 8.280 nan 0.000 0.533 476 S N -1.248 114.482 115.700 0.049 0.000 3.405 476 S HA -0.278 4.192 4.470 -0.000 0.000 0.373 476 S C -0.596 174.004 174.600 0.000 0.000 0.939 476 S CA 0.572 58.805 58.200 0.054 0.000 1.295 476 S CB -2.892 60.303 63.200 -0.007 0.000 0.919 476 S HN 0.611 nan 8.310 nan 0.000 0.535 477 Y N 1.925 122.246 120.300 0.034 0.000 2.279 477 Y HA 0.426 4.976 4.550 -0.000 0.000 0.350 477 Y C 1.605 177.546 175.900 0.069 0.000 1.288 477 Y CA 0.111 58.240 58.100 0.049 0.000 1.547 477 Y CB 0.257 38.746 38.460 0.049 0.000 1.381 477 Y HN 0.780 nan 8.280 nan 0.000 0.630 478 S N 2.162 118.009 115.700 0.246 0.000 2.564 478 S HA 0.121 4.591 4.470 -0.000 0.000 0.278 478 S C -1.774 172.906 174.600 0.134 0.000 1.333 478 S CA -1.133 57.154 58.200 0.145 0.000 1.048 478 S CB 1.144 64.405 63.200 0.102 0.000 0.900 478 S HN 0.496 nan 8.310 nan 0.000 0.505 479 P HA -0.047 nan 4.420 nan 0.000 0.216 479 P C 1.659 178.996 177.300 0.063 0.000 1.150 479 P CA 1.794 64.939 63.100 0.076 0.000 0.837 479 P CB -0.603 31.133 31.700 0.059 0.000 0.786 480 G N 0.370 109.204 108.800 0.056 0.000 2.422 480 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 480 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 480 G C 1.681 176.609 174.900 0.046 0.000 1.146 480 G CA 0.998 46.123 45.100 0.042 0.000 0.769 480 G HN 0.310 nan 8.290 nan 0.000 0.547 481 E N 0.948 121.193 120.200 0.075 0.000 2.047 481 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 481 E C 2.324 178.963 176.600 0.066 0.000 0.987 481 E CA 1.377 57.832 56.400 0.092 0.000 0.799 481 E CB -0.404 29.403 29.700 0.178 0.000 0.752 481 E HN 0.530 nan 8.360 nan 0.000 0.449 482 I N -1.049 119.559 120.570 0.063 0.000 2.617 482 I HA 0.025 4.195 4.170 -0.000 0.000 0.256 482 I C 1.549 177.682 176.117 0.026 0.000 1.167 482 I CA 1.221 62.539 61.300 0.030 0.000 1.469 482 I CB -0.503 37.518 38.000 0.035 0.000 1.098 482 I HN 0.032 nan 8.210 nan 0.000 0.436 483 N N 1.070 119.790 118.700 0.032 0.000 2.166 483 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 483 N C 2.012 177.527 175.510 0.009 0.000 1.019 483 N CA 1.146 54.210 53.050 0.023 0.000 0.856 483 N CB -0.172 38.330 38.487 0.026 0.000 0.993 483 N HN 0.440 nan 8.380 nan 0.000 0.426 484 R N 1.150 121.651 120.500 0.002 0.000 2.062 484 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 484 R C 2.064 178.337 176.300 -0.046 0.000 1.128 484 R CA 0.884 56.970 56.100 -0.023 0.000 0.960 484 R CB -0.235 30.047 30.300 -0.029 0.000 0.855 484 R HN -0.023 nan 8.270 nan 0.000 0.432 485 V N 1.415 121.304 119.914 -0.040 0.000 2.324 485 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 485 V C 2.489 178.565 176.094 -0.029 0.000 1.060 485 V CA 2.018 64.284 62.300 -0.056 0.000 1.042 485 V CB -0.814 31.002 31.823 -0.012 0.000 0.650 485 V HN 0.568 nan 8.190 nan 0.000 0.450 486 A N -0.258 122.560 122.820 -0.004 0.000 1.858 486 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 486 A C 2.484 180.074 177.584 0.010 0.000 1.190 486 A CA 2.196 54.241 52.037 0.014 0.000 0.617 486 A CB -0.848 18.166 19.000 0.024 0.000 0.827 486 A HN 0.515 nan 8.150 nan 0.000 0.443 487 S N -0.975 114.726 115.700 0.002 0.000 2.387 487 S HA -0.257 4.213 4.470 -0.000 0.000 0.230 487 S C 2.033 176.631 174.600 -0.004 0.000 1.035 487 S CA 1.381 59.584 58.200 0.004 0.000 1.014 487 S CB -1.060 62.139 63.200 -0.002 0.000 0.836 487 S HN 0.786 nan 8.310 nan 0.000 0.466 488 C N 1.907 121.189 119.300 -0.030 0.000 2.432 488 C HA 0.026 4.486 4.460 -0.000 0.000 0.277 488 C C 2.431 177.406 174.990 -0.025 0.000 1.249 488 C CA 0.540 59.530 59.018 -0.048 0.000 1.725 488 C CB -1.573 26.100 27.740 -0.113 0.000 2.028 488 C HN 0.586 nan 8.230 nan 0.000 0.477 489 L N 0.276 121.492 121.223 -0.012 0.000 2.093 489 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 489 L C 3.047 179.918 176.870 0.003 0.000 1.085 489 L CA 1.521 56.367 54.840 0.010 0.000 0.755 489 L CB -0.792 41.298 42.059 0.052 0.000 0.904 489 L HN 0.371 nan 8.230 nan 0.000 0.435 490 R N 0.391 120.904 120.500 0.021 0.000 2.066 490 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 490 R C 2.354 178.701 176.300 0.078 0.000 1.131 490 R CA 1.513 57.639 56.100 0.044 0.000 0.955 490 R CB -0.270 30.062 30.300 0.054 0.000 0.851 490 R HN 0.280 nan 8.270 nan 0.000 0.432 491 K N 0.720 121.164 120.400 0.073 0.000 2.009 491 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 491 K C 1.793 178.497 176.600 0.173 0.000 1.049 491 K CA 1.419 57.780 56.287 0.123 0.000 0.929 491 K CB -0.033 32.509 32.500 0.069 0.000 0.714 491 K HN -0.006 nan 8.250 nan 0.000 0.440 492 L N 0.064 121.304 121.223 0.027 0.000 2.313 492 L HA 0.132 4.472 4.340 -0.000 0.000 0.214 492 L C 1.157 177.810 176.870 -0.361 0.000 1.119 492 L CA 1.652 56.472 54.840 -0.034 0.000 0.809 492 L CB -0.238 41.810 42.059 -0.018 0.000 0.933 492 L HN 0.606 nan 8.230 nan 0.000 0.449 493 G N -0.304 108.182 108.800 -0.522 0.000 2.248 493 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.252 493 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.252 493 G C -0.060 174.701 174.900 -0.232 0.000 1.085 493 G CA 0.105 44.786 45.100 -0.699 0.000 0.845 493 G HN 0.099 nan 8.290 nan 0.000 0.494 494 V N 0.742 120.611 119.914 -0.075 0.000 2.481 494 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 494 V C -1.330 174.850 176.094 0.143 0.000 1.042 494 V CA -1.698 60.654 62.300 0.086 0.000 0.928 494 V CB 1.687 33.594 31.823 0.139 0.000 0.986 494 V HN 0.199 nan 8.190 nan 0.000 0.462 495 P HA 0.189 nan 4.420 nan 0.000 0.269 495 P C -2.482 174.956 177.300 0.230 0.000 1.209 495 P CA -0.812 62.309 63.100 0.036 0.000 0.776 495 P CB -0.053 31.455 31.700 -0.320 0.000 0.876 496 P HA 0.063 nan 4.420 nan 0.000 0.279 496 P C 0.730 178.208 177.300 0.298 0.000 1.282 496 P CA -0.435 62.787 63.100 0.203 0.000 0.788 496 P CB 0.626 32.389 31.700 0.105 0.000 1.139 497 L N 1.178 122.569 121.223 0.280 0.000 2.043 497 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 497 L C 2.799 179.839 176.870 0.285 0.000 1.075 497 L CA 2.042 57.073 54.840 0.318 0.000 0.752 497 L CB -1.214 40.971 42.059 0.210 0.000 0.891 497 L HN 0.362 nan 8.230 nan 0.000 0.432 498 R N -1.422 119.182 120.500 0.173 0.000 2.105 498 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 498 R C 1.859 178.218 176.300 0.097 0.000 1.135 498 R CA 1.805 57.983 56.100 0.130 0.000 0.967 498 R CB -1.455 28.887 30.300 0.071 0.000 0.861 498 R HN 0.327 nan 8.270 nan 0.000 0.442 499 V N 0.540 120.455 119.914 0.002 0.000 2.307 499 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 499 V C 2.055 178.091 176.094 -0.097 0.000 1.045 499 V CA 1.883 64.093 62.300 -0.151 0.000 1.024 499 V CB -0.701 30.894 31.823 -0.380 0.000 0.651 499 V HN 0.393 nan 8.190 nan 0.000 0.449 500 W N 0.029 121.437 121.300 0.181 0.000 2.388 500 W HA -0.082 4.578 4.660 -0.000 0.000 0.294 500 W C 2.737 179.453 176.519 0.328 0.000 1.212 500 W CA 1.345 58.843 57.345 0.256 0.000 1.271 500 W CB -0.247 29.379 29.460 0.277 0.000 1.126 500 W HN 0.049 nan 8.180 nan 0.000 0.535 501 R N -0.110 120.700 120.500 0.515 0.000 2.070 501 R HA -0.229 4.111 4.340 -0.000 0.000 0.233 501 R C 2.039 178.424 176.300 0.142 0.000 1.137 501 R CA 2.205 58.520 56.100 0.360 0.000 0.945 501 R CB -0.840 29.654 30.300 0.323 0.000 0.845 501 R HN 0.246 nan 8.270 nan 0.000 0.430 502 H N 0.222 119.326 119.070 0.057 0.000 2.289 502 H HA -0.115 4.441 4.556 -0.000 0.000 0.296 502 H C 2.172 177.474 175.328 -0.043 0.000 1.091 502 H CA 2.560 58.597 56.048 -0.017 0.000 1.274 502 H CB 0.082 29.823 29.762 -0.035 0.000 1.364 502 H HN 0.157 nan 8.280 nan 0.000 0.490 503 R N -0.328 120.246 120.500 0.124 0.000 2.096 503 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 503 R C 2.535 178.803 176.300 -0.053 0.000 1.127 503 R CA 0.958 57.090 56.100 0.053 0.000 0.968 503 R CB -0.225 30.138 30.300 0.105 0.000 0.861 503 R HN 0.403 nan 8.270 nan 0.000 0.440 504 A N 1.126 123.923 122.820 -0.039 0.000 1.929 504 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 504 A C 2.038 179.314 177.584 -0.513 0.000 1.176 504 A CA 0.954 52.799 52.037 -0.320 0.000 0.628 504 A CB -0.240 18.617 19.000 -0.238 0.000 0.816 504 A HN 0.197 nan 8.150 nan 0.000 0.444 505 R N -0.548 119.732 120.500 -0.366 0.000 2.081 505 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 505 R C 2.636 178.741 176.300 -0.324 0.000 1.131 505 R CA 1.441 57.334 56.100 -0.346 0.000 0.960 505 R CB -0.432 29.690 30.300 -0.297 0.000 0.856 505 R HN 0.561 nan 8.270 nan 0.000 0.436 506 S N 0.429 115.942 115.700 -0.311 0.000 2.348 506 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 506 S C 2.073 176.532 174.600 -0.236 0.000 1.033 506 S CA 1.495 59.549 58.200 -0.243 0.000 1.010 506 S CB -0.202 62.882 63.200 -0.194 0.000 0.891 506 S HN 0.120 nan 8.310 nan 0.000 0.442 507 V N 2.696 122.430 119.914 -0.301 0.000 2.332 507 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 507 V C 2.765 178.639 176.094 -0.367 0.000 1.055 507 V CA 2.277 64.385 62.300 -0.320 0.000 1.038 507 V CB -0.899 30.658 31.823 -0.443 0.000 0.651 507 V HN 0.522 nan 8.190 nan 0.000 0.450 508 R N 0.324 120.506 120.500 -0.529 0.000 2.091 508 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 508 R C 2.285 178.468 176.300 -0.194 0.000 1.136 508 R CA 1.770 57.650 56.100 -0.367 0.000 0.959 508 R CB -0.438 29.645 30.300 -0.363 0.000 0.856 508 R HN 0.481 nan 8.270 nan 0.000 0.437 509 A N 1.076 123.782 122.820 -0.191 0.000 1.902 509 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 509 A C 2.204 179.734 177.584 -0.091 0.000 1.181 509 A CA 1.371 53.330 52.037 -0.130 0.000 0.623 509 A CB -0.412 18.509 19.000 -0.132 0.000 0.818 509 A HN 0.365 nan 8.150 nan 0.000 0.443 510 R N -0.665 119.780 120.500 -0.092 0.000 2.092 510 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 510 R C 2.040 178.328 176.300 -0.019 0.000 1.119 510 R CA 1.230 57.300 56.100 -0.050 0.000 0.970 510 R CB -0.452 29.822 30.300 -0.044 0.000 0.864 510 R HN 0.504 nan 8.270 nan 0.000 0.440 511 L N 0.588 121.800 121.223 -0.020 0.000 2.046 511 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 511 L C 2.332 179.209 176.870 0.011 0.000 1.077 511 L CA 1.195 56.050 54.840 0.026 0.000 0.747 511 L CB -0.411 41.672 42.059 0.040 0.000 0.896 511 L HN 0.227 nan 8.230 nan 0.000 0.432 512 L N -0.401 120.809 121.223 -0.021 0.000 2.046 512 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 512 L C 2.852 179.714 176.870 -0.013 0.000 1.077 512 L CA 1.700 56.527 54.840 -0.023 0.000 0.747 512 L CB -0.613 41.418 42.059 -0.047 0.000 0.896 512 L HN 0.416 nan 8.230 nan 0.000 0.432 513 S N -1.037 114.653 115.700 -0.017 0.000 2.447 513 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 513 S C 1.707 176.307 174.600 0.001 0.000 1.006 513 S CA 0.717 58.910 58.200 -0.012 0.000 0.957 513 S CB -0.259 62.930 63.200 -0.017 0.000 0.773 513 S HN 0.514 nan 8.310 nan 0.000 0.507 514 Q N 1.037 120.844 119.800 0.012 0.000 2.432 514 Q HA 0.299 4.639 4.340 -0.000 0.000 0.205 514 Q C 1.375 177.390 176.000 0.026 0.000 0.945 514 Q CA 0.174 55.991 55.803 0.024 0.000 0.924 514 Q CB -0.209 28.552 28.738 0.039 0.000 1.016 514 Q HN 0.730 nan 8.270 nan 0.000 0.503 515 G N 0.534 109.347 108.800 0.022 0.000 2.692 515 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.248 515 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.248 515 G C 0.439 175.360 174.900 0.036 0.000 1.340 515 G CA -0.207 44.907 45.100 0.023 0.000 0.896 515 G HN 0.762 nan 8.290 nan 0.000 0.570 516 G N -1.307 107.513 108.800 0.034 0.000 2.575 516 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.267 516 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.267 516 G C 0.961 175.891 174.900 0.051 0.000 1.264 516 G CA 1.280 46.405 45.100 0.041 0.000 0.935 516 G HN 1.561 nan 8.290 nan 0.000 0.568 517 R N 0.176 120.712 120.500 0.060 0.000 2.096 517 R HA 0.135 4.475 4.340 -0.000 0.000 0.235 517 R C 3.239 179.597 176.300 0.097 0.000 1.127 517 R CA 2.165 58.308 56.100 0.072 0.000 0.968 517 R CB -0.583 29.766 30.300 0.081 0.000 0.861 517 R HN 0.789 nan 8.270 nan 0.000 0.440 518 A N 1.330 124.214 122.820 0.107 0.000 1.908 518 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 518 A C 2.382 180.020 177.584 0.091 0.000 1.181 518 A CA 1.820 53.936 52.037 0.132 0.000 0.627 518 A CB -0.756 18.316 19.000 0.119 0.000 0.818 518 A HN 0.405 nan 8.150 nan 0.000 0.445 519 A N -1.293 121.564 122.820 0.062 0.000 1.930 519 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 519 A C 2.268 179.879 177.584 0.045 0.000 1.175 519 A CA 2.155 54.214 52.037 0.038 0.000 0.627 519 A CB -1.138 17.877 19.000 0.025 0.000 0.815 519 A HN 0.425 nan 8.150 nan 0.000 0.443 520 T N -0.856 113.740 114.554 0.070 0.000 2.867 520 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 520 T C 1.871 176.631 174.700 0.100 0.000 1.057 520 T CA 1.437 63.611 62.100 0.122 0.000 1.136 520 T CB -0.613 68.306 68.868 0.086 0.000 0.874 520 T HN 0.583 nan 8.240 nan 0.000 0.466 521 C N 1.339 120.661 119.300 0.037 0.000 2.432 521 C HA 0.040 4.500 4.460 -0.000 0.000 0.277 521 C C 3.112 178.068 174.990 -0.056 0.000 1.249 521 C CA 0.542 59.520 59.018 -0.066 0.000 1.725 521 C CB -1.472 26.220 27.740 -0.080 0.000 2.028 521 C HN 0.702 nan 8.230 nan 0.000 0.477 522 G N 0.053 108.870 108.800 0.028 0.000 2.442 522 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 522 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 522 G C 1.663 176.576 174.900 0.022 0.000 1.141 522 G CA 1.168 46.317 45.100 0.082 0.000 0.763 522 G HN 0.642 nan 8.290 nan 0.000 0.554 523 K N -0.898 119.473 120.400 -0.049 0.000 2.007 523 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 523 K C 2.218 178.641 176.600 -0.295 0.000 1.047 523 K CA 0.987 57.165 56.287 -0.181 0.000 0.937 523 K CB -0.225 32.132 32.500 -0.240 0.000 0.718 523 K HN 0.402 nan 8.250 nan 0.000 0.438 524 Y N 0.850 120.964 120.300 -0.309 0.000 2.231 524 Y HA -0.002 4.548 4.550 -0.000 0.000 0.294 524 Y C 2.064 177.659 175.900 -0.509 0.000 1.120 524 Y CA 0.745 58.491 58.100 -0.590 0.000 1.141 524 Y CB -0.045 37.772 38.460 -1.072 0.000 1.022 524 Y HN -0.046 nan 8.280 nan 0.000 0.523 525 L N -1.760 119.293 121.223 -0.283 0.000 2.141 525 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 525 L C 0.965 177.627 176.870 -0.346 0.000 1.094 525 L CA 1.452 56.084 54.840 -0.346 0.000 0.763 525 L CB -0.372 41.247 42.059 -0.733 0.000 0.908 525 L HN 0.204 nan 8.230 nan 0.000 0.437 526 F N -1.681 118.205 119.950 -0.106 0.000 2.688 526 F HA 0.159 4.686 4.527 -0.000 0.000 0.310 526 F C 1.797 177.267 175.800 -0.550 0.000 1.098 526 F CA -0.332 57.408 58.000 -0.434 0.000 1.228 526 F CB -0.641 38.105 39.000 -0.424 0.000 1.042 526 F HN 0.032 nan 8.300 nan 0.000 0.557 527 N N 0.956 119.596 118.700 -0.099 0.000 2.417 527 N HA -0.191 4.549 4.740 -0.000 0.000 0.187 527 N C 1.787 177.291 175.510 -0.010 0.000 1.027 527 N CA 1.369 54.373 53.050 -0.077 0.000 0.891 527 N CB -0.075 38.386 38.487 -0.043 0.000 0.956 527 N HN 0.576 nan 8.380 nan 0.000 0.442 528 W N -0.442 120.908 121.300 0.084 0.000 2.584 528 W HA 0.180 4.840 4.660 -0.000 0.000 0.264 528 W C 1.437 178.013 176.519 0.095 0.000 1.264 528 W CA 0.464 57.862 57.345 0.088 0.000 1.306 528 W CB -0.504 29.021 29.460 0.108 0.000 1.110 528 W HN -0.027 nan 8.180 nan 0.000 0.606 529 A N 1.662 124.150 122.820 -0.553 0.000 2.072 529 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 529 A C 1.145 178.608 177.584 -0.201 0.000 1.156 529 A CA 1.010 52.721 52.037 -0.544 0.000 0.701 529 A CB -0.864 17.529 19.000 -1.011 0.000 0.816 529 A HN 0.117 nan 8.150 nan 0.000 0.458 530 V N -2.283 117.533 119.914 -0.164 0.000 2.617 530 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 530 V C 1.006 177.072 176.094 -0.047 0.000 1.048 530 V CA -0.170 62.065 62.300 -0.109 0.000 0.964 530 V CB 1.535 33.285 31.823 -0.122 0.000 1.004 530 V HN 0.372 nan 8.190 nan 0.000 0.466 531 K N 2.452 122.829 120.400 -0.039 0.000 2.031 531 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 531 K C 0.946 177.530 176.600 -0.027 0.000 1.049 531 K CA 1.539 57.814 56.287 -0.019 0.000 0.939 531 K CB -0.246 32.244 32.500 -0.017 0.000 0.717 531 K HN 0.845 nan 8.250 nan 0.000 0.438 532 T N 3.143 117.674 114.554 -0.039 0.000 2.739 532 T HA 0.167 4.517 4.350 -0.000 0.000 0.298 532 T C -0.774 173.895 174.700 -0.052 0.000 0.929 532 T CA -0.589 61.486 62.100 -0.042 0.000 1.014 532 T CB 0.831 69.673 68.868 -0.043 0.000 0.914 532 T HN 0.076 nan 8.240 nan 0.000 0.509 533 K N 2.763 123.135 120.400 -0.046 0.000 2.202 533 K HA 0.360 4.680 4.320 -0.000 0.000 0.264 533 K C -0.013 176.547 176.600 -0.067 0.000 1.010 533 K CA -0.754 55.502 56.287 -0.053 0.000 0.940 533 K CB 0.811 33.289 32.500 -0.036 0.000 0.983 533 K HN 0.246 nan 8.250 nan 0.000 0.475 534 L N 2.456 123.622 121.223 -0.094 0.000 2.416 534 L HA 0.137 4.477 4.340 -0.000 0.000 0.262 534 L C 1.817 178.622 176.870 -0.109 0.000 1.093 534 L CA 0.030 54.801 54.840 -0.115 0.000 0.801 534 L CB 0.525 42.481 42.059 -0.171 0.000 1.191 534 L HN 0.590 nan 8.230 nan 0.000 0.459 535 K N 1.185 121.525 120.400 -0.100 0.000 2.025 535 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 535 K C -0.001 176.558 176.600 -0.068 0.000 1.049 535 K CA 0.601 56.850 56.287 -0.063 0.000 0.933 535 K CB -0.586 31.890 32.500 -0.041 0.000 0.714 535 K HN 0.306 nan 8.250 nan 0.000 0.438 536 L N 2.321 123.448 121.223 -0.160 0.000 3.052 536 L HA -0.150 4.190 4.340 -0.000 0.000 0.652 536 L C -0.089 176.839 176.870 0.098 0.000 1.019 536 L CA 1.208 55.945 54.840 -0.172 0.000 1.317 536 L CB -2.229 39.764 42.059 -0.110 0.000 1.728 536 L HN 0.725 nan 8.230 nan 0.000 0.839 537 T N 0.787 115.436 114.554 0.160 0.000 2.923 537 T HA 0.877 5.227 4.350 -0.000 0.000 0.281 537 T C -2.464 172.382 174.700 0.243 0.000 0.995 537 T CA -2.251 59.952 62.100 0.172 0.000 0.985 537 T CB 1.749 70.679 68.868 0.103 0.000 1.114 537 T HN 0.232 nan 8.240 nan 0.000 0.548 538 P HA 0.196 nan 4.420 nan 0.000 0.264 538 P C -0.545 176.789 177.300 0.056 0.000 1.183 538 P CA -0.014 63.143 63.100 0.095 0.000 0.763 538 P CB 0.077 31.812 31.700 0.058 0.000 0.807 539 I N 6.472 127.021 120.570 -0.035 0.000 2.352 539 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 539 I C -0.864 175.226 176.117 -0.045 0.000 1.036 539 I CA -1.827 59.419 61.300 -0.089 0.000 1.336 539 I CB 1.257 39.105 38.000 -0.252 0.000 1.407 539 I HN 0.348 nan 8.210 nan 0.000 0.497 540 P HA -0.201 nan 4.420 nan 0.000 0.216 540 P C 1.180 178.465 177.300 -0.025 0.000 1.150 540 P CA 1.261 64.353 63.100 -0.013 0.000 0.837 540 P CB 0.260 31.959 31.700 -0.002 0.000 0.786 541 A N 0.062 122.862 122.820 -0.033 0.000 2.168 541 A HA 0.158 4.478 4.320 -0.000 0.000 0.215 541 A C 2.397 179.951 177.584 -0.050 0.000 1.152 541 A CA 1.220 53.236 52.037 -0.035 0.000 0.716 541 A CB -1.244 17.738 19.000 -0.030 0.000 0.794 541 A HN 0.210 nan 8.150 nan 0.000 0.465 542 A N 0.653 123.438 122.820 -0.059 0.000 1.948 542 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 542 A C 2.343 179.884 177.584 -0.072 0.000 1.177 542 A CA 2.257 54.253 52.037 -0.067 0.000 0.636 542 A CB -0.786 18.178 19.000 -0.059 0.000 0.815 542 A HN 1.034 nan 8.150 nan 0.000 0.449 543 S N -0.489 115.176 115.700 -0.057 0.000 2.575 543 S HA -0.015 4.455 4.470 -0.000 0.000 0.215 543 S C 1.542 176.106 174.600 -0.059 0.000 0.966 543 S CA 0.542 58.707 58.200 -0.058 0.000 0.911 543 S CB -0.251 62.924 63.200 -0.041 0.000 0.780 543 S HN 0.840 nan 8.310 nan 0.000 0.514 544 Q N 0.789 120.556 119.800 -0.056 0.000 2.403 544 Q HA 0.298 4.638 4.340 -0.000 0.000 0.203 544 Q C 0.144 176.106 176.000 -0.063 0.000 0.932 544 Q CA -0.064 55.710 55.803 -0.048 0.000 0.945 544 Q CB -0.317 28.401 28.738 -0.034 0.000 1.045 544 Q HN 0.500 nan 8.270 nan 0.000 0.511 545 L N 2.061 123.227 121.223 -0.095 0.000 2.305 545 L HA 0.256 4.596 4.340 -0.000 0.000 0.281 545 L C -0.254 176.519 176.870 -0.162 0.000 1.085 545 L CA -0.724 54.035 54.840 -0.134 0.000 0.813 545 L CB 0.845 42.786 42.059 -0.195 0.000 1.157 545 L HN 0.075 nan 8.230 nan 0.000 0.436 546 D N 4.035 124.352 120.400 -0.139 0.000 2.422 546 D HA 0.209 4.849 4.640 -0.000 0.000 0.227 546 D C -0.096 176.064 176.300 -0.233 0.000 1.190 546 D CA -0.172 53.751 54.000 -0.128 0.000 0.905 546 D CB 0.898 41.669 40.800 -0.049 0.000 1.034 546 D HN 0.205 nan 8.370 nan 0.000 0.507 547 L N 2.916 123.933 121.223 -0.343 0.000 3.110 547 L HA 0.116 4.456 4.340 -0.000 0.000 0.266 547 L C 1.924 178.677 176.870 -0.196 0.000 1.257 547 L CA 0.048 54.525 54.840 -0.604 0.000 1.038 547 L CB -0.030 41.533 42.059 -0.827 0.000 1.395 547 L HN 0.355 nan 8.230 nan 0.000 0.566 548 S N -2.215 113.444 115.700 -0.067 0.000 2.515 548 S HA 0.049 4.519 4.470 -0.000 0.000 0.231 548 S C 1.513 176.157 174.600 0.073 0.000 0.987 548 S CA 0.717 58.921 58.200 0.006 0.000 0.936 548 S CB -0.040 63.159 63.200 -0.003 0.000 0.766 548 S HN 0.375 nan 8.310 nan 0.000 0.528 549 G N -1.013 107.867 108.800 0.133 0.000 3.441 549 G HA2 0.284 4.244 3.960 -0.000 0.000 0.263 549 G HA3 0.284 4.244 3.960 -0.000 0.000 0.263 549 G C 0.455 175.504 174.900 0.249 0.000 1.014 549 G CA -0.430 44.759 45.100 0.148 0.000 0.833 549 G HN 0.406 nan 8.290 nan 0.000 0.514 550 W N 0.669 121.883 121.300 -0.144 0.000 2.418 550 W HA 0.339 4.999 4.660 -0.000 0.000 0.292 550 W C 0.244 176.337 176.519 -0.709 0.000 1.213 550 W CA 0.409 57.441 57.345 -0.523 0.000 1.283 550 W CB -0.106 28.909 29.460 -0.742 0.000 1.119 550 W HN 0.087 nan 8.180 nan 0.000 0.542 551 F N -0.575 119.545 119.950 0.284 0.000 2.622 551 F HA 0.302 4.829 4.527 -0.000 0.000 0.338 551 F C 0.414 176.357 175.800 0.239 0.000 1.334 551 F CA -0.409 57.768 58.000 0.294 0.000 1.179 551 F CB 0.105 39.238 39.000 0.221 0.000 1.471 551 F HN -0.410 nan 8.300 nan 0.000 0.576 552 V N 0.030 120.152 119.914 0.347 0.000 3.090 552 V HA 0.602 4.722 4.120 -0.000 0.000 0.237 552 V C 0.758 176.999 176.094 0.245 0.000 1.209 552 V CA 0.439 62.884 62.300 0.241 0.000 1.209 552 V CB 0.552 32.487 31.823 0.187 0.000 0.971 552 V HN 0.433 nan 8.190 nan 0.000 0.477 553 A N -0.308 122.626 122.820 0.191 0.000 2.572 553 A HA 0.789 5.109 4.320 -0.000 0.000 0.295 553 A C -0.178 177.125 177.584 -0.469 0.000 1.072 553 A CA 0.092 52.090 52.037 -0.066 0.000 0.691 553 A CB 1.284 20.073 19.000 -0.353 0.000 1.291 553 A HN 0.390 nan 8.150 nan 0.000 0.404 554 G N -1.063 107.179 108.800 -0.931 0.000 2.420 554 G HA2 0.516 4.476 3.960 -0.000 0.000 0.284 554 G HA3 0.516 4.476 3.960 -0.000 0.000 0.284 554 G C -0.712 173.582 174.900 -1.009 0.000 1.177 554 G CA -0.018 44.183 45.100 -1.498 0.000 0.841 554 G HN 0.628 nan 8.290 nan 0.000 0.527 555 Y N 0.117 120.208 120.300 -0.349 0.000 2.830 555 Y HA 0.255 4.805 4.550 -0.000 0.000 0.255 555 Y C 1.351 177.184 175.900 -0.111 0.000 1.130 555 Y CA -0.743 57.258 58.100 -0.165 0.000 1.217 555 Y CB 0.368 38.776 38.460 -0.086 0.000 1.296 555 Y HN 0.400 nan 8.280 nan 0.000 0.571 556 S N 1.014 116.703 115.700 -0.018 0.000 2.673 556 S HA 0.254 4.724 4.470 -0.000 0.000 0.308 556 S C 1.330 175.961 174.600 0.052 0.000 1.246 556 S CA 1.478 59.696 58.200 0.030 0.000 1.077 556 S CB -0.100 63.120 63.200 0.033 0.000 0.814 556 S HN 0.925 nan 8.310 nan 0.000 0.503 557 G N 3.024 111.857 108.800 0.056 0.000 2.162 557 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 557 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 557 G C 0.729 175.671 174.900 0.069 0.000 0.976 557 G CA 0.269 45.408 45.100 0.065 0.000 0.655 557 G HN 1.049 nan 8.290 nan 0.000 0.533 558 G N -0.289 108.555 108.800 0.073 0.000 3.042 558 G HA2 0.394 4.354 3.960 -0.000 0.000 0.212 558 G HA3 0.394 4.354 3.960 -0.000 0.000 0.212 558 G C 0.508 175.433 174.900 0.043 0.000 1.166 558 G CA 1.132 46.291 45.100 0.098 0.000 0.767 558 G HN 1.232 nan 8.290 nan 0.000 0.546 559 D N -0.480 119.911 120.400 -0.014 0.000 2.746 559 D HA -0.164 4.476 4.640 -0.000 0.000 0.236 559 D C -0.110 176.118 176.300 -0.120 0.000 1.129 559 D CA 0.289 54.249 54.000 -0.066 0.000 0.691 559 D CB -1.253 39.520 40.800 -0.045 0.000 1.077 559 D HN 0.110 nan 8.370 nan 0.000 0.432 560 I N 1.313 121.770 120.570 -0.188 0.000 2.359 560 I HA 0.363 4.533 4.170 -0.000 0.000 0.294 560 I C 0.046 175.890 176.117 -0.455 0.000 0.987 560 I CA -0.704 60.364 61.300 -0.387 0.000 1.225 560 I CB 1.052 38.680 38.000 -0.620 0.000 1.366 560 I HN 0.131 nan 8.210 nan 0.000 0.466 561 Y N 6.086 125.991 120.300 -0.659 0.000 2.391 561 Y HA 0.502 5.052 4.550 -0.000 0.000 0.341 561 Y C -1.013 174.462 175.900 -0.708 0.000 0.965 561 Y CA -0.505 57.232 58.100 -0.605 0.000 1.067 561 Y CB 1.339 39.570 38.460 -0.381 0.000 1.199 561 Y HN 0.613 nan 8.280 nan 0.000 0.450 562 H N 3.148 121.600 119.070 -1.030 0.000 2.637 562 H HA 0.760 5.316 4.556 -0.000 0.000 0.363 562 H C -0.802 174.061 175.328 -0.775 0.000 1.131 562 H CA -0.683 54.908 56.048 -0.762 0.000 1.183 562 H CB 2.202 31.531 29.762 -0.722 0.000 1.637 562 H HN 0.682 nan 8.280 nan 0.000 0.531 563 S N 0.000 115.582 115.700 -0.197 0.000 2.498 563 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 563 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 563 S CB 0.000 63.116 63.200 -0.140 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517