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 2qe5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASXXXLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.049 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 2 M N 3.003 122.571 119.600 -0.055 0.000 2.228 2 M HA 0.240 4.720 4.480 0.000 0.000 0.351 2 M C 1.828 178.023 176.300 -0.174 0.000 1.233 2 M CA 0.062 55.319 55.300 -0.070 0.000 1.129 2 M CB 0.713 33.294 32.600 -0.031 0.000 1.604 2 M HN 1.052 nan 8.290 nan 0.000 0.457 3 S N 2.777 118.311 115.700 -0.276 0.000 2.423 3 S HA -0.063 4.407 4.470 0.000 0.000 0.231 3 S C 0.062 174.224 174.600 -0.730 0.000 1.014 3 S CA 0.817 58.724 58.200 -0.489 0.000 0.965 3 S CB -0.141 62.704 63.200 -0.593 0.000 0.785 3 S HN 0.656 nan 8.310 nan 0.000 0.495 4 Y N -0.294 119.854 120.300 -0.252 0.000 2.513 4 Y HA 0.494 5.044 4.550 0.000 0.000 0.340 4 Y C -0.411 175.173 175.900 -0.526 0.000 1.055 4 Y CA -0.943 56.866 58.100 -0.484 0.000 1.020 4 Y CB 2.197 40.251 38.460 -0.677 0.000 1.301 4 Y HN -0.180 nan 8.280 nan 0.000 0.453 5 T N 2.727 117.019 114.554 -0.436 0.000 2.786 5 T HA 0.373 4.723 4.350 0.000 0.000 0.283 5 T C -1.259 173.195 174.700 -0.410 0.000 0.992 5 T CA -0.659 61.280 62.100 -0.269 0.000 0.954 5 T CB 0.346 69.157 68.868 -0.095 0.000 0.934 5 T HN 0.421 nan 8.240 nan 0.000 0.440 6 W N 1.456 122.816 121.300 0.099 0.000 2.627 6 W HA 0.407 5.067 4.660 0.000 0.000 0.339 6 W C 1.556 178.107 176.519 0.053 0.000 1.058 6 W CA -0.909 56.479 57.345 0.071 0.000 1.223 6 W CB 0.896 30.380 29.460 0.041 0.000 1.389 6 W HN 0.699 nan 8.180 nan 0.000 0.541 7 T N -2.417 112.308 114.554 0.284 0.000 3.051 7 T HA 0.302 4.652 4.350 0.000 0.000 0.255 7 T C 1.448 176.235 174.700 0.145 0.000 1.085 7 T CA 0.808 63.009 62.100 0.167 0.000 1.109 7 T CB -0.022 68.922 68.868 0.128 0.000 0.921 7 T HN 1.178 nan 8.240 nan 0.000 0.488 8 G N 1.249 110.150 108.800 0.169 0.000 2.218 8 G HA2 0.032 3.992 3.960 0.000 0.000 0.216 8 G HA3 0.032 3.992 3.960 0.000 0.000 0.216 8 G C 0.367 175.305 174.900 0.063 0.000 0.994 8 G CA -0.129 45.027 45.100 0.092 0.000 0.637 8 G HN 1.075 nan 8.290 nan 0.000 0.505 9 A N 0.843 123.716 122.820 0.087 0.000 2.425 9 A HA 0.654 4.974 4.320 0.000 0.000 0.242 9 A C 0.733 178.344 177.584 0.045 0.000 1.077 9 A CA 0.231 52.305 52.037 0.062 0.000 0.781 9 A CB 0.193 19.236 19.000 0.072 0.000 1.020 9 A HN 0.903 nan 8.150 nan 0.000 0.494 10 L N 1.723 122.957 121.223 0.019 0.000 2.357 10 L HA 0.381 4.721 4.340 0.000 0.000 0.273 10 L C -0.042 176.829 176.870 0.002 0.000 1.080 10 L CA -0.479 54.355 54.840 -0.010 0.000 0.803 10 L CB 0.915 42.963 42.059 -0.018 0.000 1.174 10 L HN 0.543 nan 8.230 nan 0.000 0.443 11 I N 2.156 122.712 120.570 -0.024 0.000 2.452 11 I HA 0.094 4.265 4.170 0.000 0.000 0.287 11 I C 0.490 176.609 176.117 0.003 0.000 1.079 11 I CA 0.175 61.474 61.300 -0.001 0.000 1.387 11 I CB 0.955 38.937 38.000 -0.029 0.000 1.404 11 I HN 0.686 nan 8.210 nan 0.000 0.522 12 T N 5.017 119.583 114.554 0.020 0.000 2.863 12 T HA 0.544 4.894 4.350 0.000 0.000 0.285 12 T C -2.469 172.251 174.700 0.034 0.000 1.009 12 T CA -2.114 59.999 62.100 0.022 0.000 0.989 12 T CB 2.035 70.914 68.868 0.019 0.000 1.004 12 T HN 0.301 nan 8.240 nan 0.000 0.455 13 P HA 0.152 nan 4.420 nan 0.000 0.270 13 P C 0.790 178.115 177.300 0.043 0.000 1.223 13 P CA -0.463 62.663 63.100 0.044 0.000 0.785 13 P CB 0.593 32.318 31.700 0.042 0.000 0.923 14 C N -0.633 118.697 119.300 0.050 0.000 3.270 14 C HA 0.733 5.193 4.460 0.000 0.000 0.369 14 C C 0.782 175.797 174.990 0.041 0.000 1.326 14 C CA 0.302 59.347 59.018 0.045 0.000 1.846 14 C CB -0.473 27.301 27.740 0.057 0.000 2.534 14 C HN 0.679 nan 8.230 nan 0.000 0.649 15 A N 0.923 123.771 122.820 0.047 0.000 2.515 15 A HA 0.834 5.154 4.320 0.000 0.000 0.296 15 A C -0.038 177.578 177.584 0.054 0.000 1.094 15 A CA 0.252 52.318 52.037 0.048 0.000 0.718 15 A CB 0.482 19.513 19.000 0.052 0.000 1.307 15 A HN 1.415 nan 8.150 nan 0.000 0.408 16 A N 0.740 123.592 122.820 0.054 0.000 2.540 16 A HA 0.449 4.769 4.320 0.000 0.000 0.239 16 A C 0.099 177.731 177.584 0.079 0.000 1.061 16 A CA 0.473 52.546 52.037 0.060 0.000 0.758 16 A CB -0.275 18.759 19.000 0.057 0.000 0.991 16 A HN 0.716 nan 8.150 nan 0.000 0.502 17 E N 1.321 121.573 120.200 0.087 0.000 2.166 17 E HA 0.306 4.656 4.350 0.000 0.000 0.275 17 E C -0.727 175.961 176.600 0.147 0.000 0.941 17 E CA -0.469 55.998 56.400 0.113 0.000 0.784 17 E CB 1.614 31.372 29.700 0.097 0.000 1.115 17 E HN 0.717 nan 8.360 nan 0.000 0.399 18 E N 1.073 121.404 120.200 0.217 0.000 2.197 18 E HA 0.147 4.497 4.350 0.000 0.000 0.281 18 E C -0.048 176.787 176.600 0.391 0.000 0.995 18 E CA -0.115 56.456 56.400 0.285 0.000 0.808 18 E CB 1.279 31.176 29.700 0.330 0.000 1.093 18 E HN 0.566 nan 8.360 nan 0.000 0.394 19 S N 2.574 118.479 115.700 0.342 0.000 2.559 19 S HA 0.212 4.682 4.470 0.000 0.000 0.226 19 S C 0.471 175.337 174.600 0.443 0.000 1.030 19 S CA -0.291 58.118 58.200 0.348 0.000 0.956 19 S CB 0.656 63.987 63.200 0.218 0.000 0.900 19 S HN 0.229 nan 8.310 nan 0.000 0.510 20 K N 1.043 121.687 120.400 0.406 0.000 2.281 20 K HA 0.415 4.735 4.320 0.000 0.000 0.242 20 K C -1.196 175.527 176.600 0.206 0.000 0.971 20 K CA -1.035 55.456 56.287 0.340 0.000 0.834 20 K CB 1.381 33.996 32.500 0.192 0.000 1.181 20 K HN 0.038 nan 8.250 nan 0.000 0.435 21 L N 4.046 125.391 121.223 0.203 0.000 2.597 21 L HA 0.100 4.440 4.340 0.000 0.000 0.271 21 L C -2.110 174.646 176.870 -0.192 0.000 1.157 21 L CA -1.346 53.461 54.840 -0.055 0.000 0.928 21 L CB -0.121 42.038 42.059 0.168 0.000 1.216 21 L HN 0.381 nan 8.230 nan 0.000 0.481 22 P HA 0.113 nan 4.420 nan 0.000 0.237 22 P C 0.666 177.846 177.300 -0.199 0.000 1.701 22 P CA -0.237 62.682 63.100 -0.301 0.000 0.955 22 P CB -0.330 31.125 31.700 -0.408 0.000 1.937 23 I N 0.940 121.430 120.570 -0.134 0.000 3.281 23 I HA -0.290 3.880 4.170 0.000 0.000 0.346 23 I C 0.595 176.636 176.117 -0.127 0.000 1.154 23 I CA 1.300 62.510 61.300 -0.151 0.000 1.507 23 I CB 0.306 38.160 38.000 -0.244 0.000 1.263 23 I HN 0.238 nan 8.210 nan 0.000 0.515 24 N N 3.411 122.045 118.700 -0.110 0.000 3.102 24 N HA 0.638 5.378 4.740 0.000 0.000 0.299 24 N C 0.124 175.596 175.510 -0.063 0.000 1.482 24 N CA 0.097 53.103 53.050 -0.074 0.000 0.785 24 N CB 1.602 40.059 38.487 -0.050 0.000 1.680 24 N HN 0.535 nan 8.380 nan 0.000 0.594 25 A N 0.007 122.799 122.820 -0.046 0.000 1.855 25 A HA 0.128 4.448 4.320 0.000 0.000 0.213 25 A C 1.877 179.440 177.584 -0.035 0.000 1.195 25 A CA 1.010 53.022 52.037 -0.042 0.000 0.610 25 A CB -0.982 17.996 19.000 -0.037 0.000 0.837 25 A HN 0.544 nan 8.150 nan 0.000 0.444 26 L N 0.547 121.753 121.223 -0.028 0.000 2.027 26 L HA -0.180 4.160 4.340 0.000 0.000 0.206 26 L C 3.101 179.992 176.870 0.035 0.000 1.074 26 L CA 1.637 56.463 54.840 -0.023 0.000 0.745 26 L CB -0.653 41.389 42.059 -0.029 0.000 0.898 26 L HN 0.641 nan 8.230 nan 0.000 0.433 27 S N 0.387 116.106 115.700 0.033 0.000 2.368 27 S HA -0.314 4.156 4.470 0.000 0.000 0.226 27 S C 1.768 176.402 174.600 0.056 0.000 1.044 27 S CA 2.050 60.281 58.200 0.051 0.000 1.062 27 S CB -0.841 62.358 63.200 -0.002 0.000 0.931 27 S HN 0.430 nan 8.310 nan 0.000 0.440 28 N N 1.248 119.953 118.700 0.008 0.000 2.430 28 N HA -0.073 4.667 4.740 0.000 0.000 0.186 28 N C 1.720 177.252 175.510 0.037 0.000 1.032 28 N CA 1.144 54.197 53.050 0.006 0.000 0.893 28 N CB -0.533 37.931 38.487 -0.038 0.000 0.957 28 N HN 0.595 nan 8.380 nan 0.000 0.442 29 S N -1.134 114.598 115.700 0.055 0.000 2.453 29 S HA -0.008 4.462 4.470 0.000 0.000 0.231 29 S C 1.514 176.221 174.600 0.178 0.000 1.005 29 S CA 0.434 58.666 58.200 0.053 0.000 0.949 29 S CB -0.142 63.058 63.200 0.001 0.000 0.774 29 S HN 0.365 nan 8.310 nan 0.000 0.510 30 L N 0.217 121.594 121.223 0.257 0.000 2.286 30 L HA 0.599 4.939 4.340 0.000 0.000 0.203 30 L C 0.162 177.157 176.870 0.209 0.000 1.068 30 L CA 0.922 55.956 54.840 0.324 0.000 0.811 30 L CB 0.017 42.100 42.059 0.041 0.000 0.989 30 L HN 0.455 nan 8.230 nan 0.000 0.467 31 L N -1.472 119.821 121.223 0.117 0.000 2.393 31 L HA 0.410 4.750 4.340 0.000 0.000 0.260 31 L C 0.645 177.562 176.870 0.078 0.000 1.002 31 L CA -0.459 54.426 54.840 0.075 0.000 0.818 31 L CB 1.798 43.897 42.059 0.067 0.000 1.369 31 L HN 0.042 nan 8.230 nan 0.000 0.412 32 R N -0.060 120.467 120.500 0.044 0.000 2.167 32 R HA 0.224 4.564 4.340 0.000 0.000 0.195 32 R C 0.144 176.655 176.300 0.350 0.000 1.027 32 R CA -0.019 56.168 56.100 0.146 0.000 1.114 32 R CB 0.134 30.497 30.300 0.105 0.000 1.075 32 R HN 0.736 nan 8.270 nan 0.000 0.538 33 H N 2.711 121.870 119.070 0.149 0.000 3.220 33 H HA 0.023 4.579 4.556 0.000 0.000 0.225 33 H C 0.494 175.873 175.328 0.086 0.000 1.869 33 H CA -0.203 55.899 56.048 0.089 0.000 1.428 33 H CB 0.009 29.802 29.762 0.052 0.000 1.792 33 H HN 0.428 nan 8.280 nan 0.000 0.595 34 H N 0.186 119.358 119.070 0.170 0.000 2.557 34 H HA -0.105 4.451 4.556 0.000 0.000 0.287 34 H C 0.199 175.615 175.328 0.146 0.000 1.043 34 H CA 0.606 56.733 56.048 0.133 0.000 1.226 34 H CB -0.316 29.500 29.762 0.089 0.000 1.361 34 H HN 0.554 nan 8.280 nan 0.000 0.592 35 N N 0.236 118.824 118.700 -0.187 0.000 2.313 35 N HA 0.155 4.895 4.740 0.000 0.000 0.207 35 N C 0.508 176.051 175.510 0.055 0.000 1.141 35 N CA -0.082 52.908 53.050 -0.099 0.000 0.830 35 N CB 0.256 38.618 38.487 -0.208 0.000 1.008 35 N HN 0.326 nan 8.380 nan 0.000 0.481 36 M N -0.246 119.432 119.600 0.131 0.000 2.300 36 M HA 0.207 4.687 4.480 0.000 0.000 0.313 36 M C -0.585 175.861 176.300 0.243 0.000 0.988 36 M CA 0.106 55.516 55.300 0.183 0.000 1.012 36 M CB 1.467 34.167 32.600 0.167 0.000 1.586 36 M HN -0.185 nan 8.290 nan 0.000 0.562 37 V N 2.107 122.167 119.914 0.243 0.000 2.326 37 V HA 0.370 4.490 4.120 0.000 0.000 0.281 37 V C -0.792 175.497 176.094 0.324 0.000 1.015 37 V CA -0.788 61.645 62.300 0.223 0.000 0.823 37 V CB 0.013 31.975 31.823 0.232 0.000 1.009 37 V HN 0.340 nan 8.190 nan 0.000 0.436 38 Y N 3.095 123.522 120.300 0.211 0.000 2.675 38 Y HA 0.986 5.536 4.550 0.000 0.000 0.328 38 Y C -0.070 175.884 175.900 0.091 0.000 1.092 38 Y CA -1.427 56.799 58.100 0.210 0.000 1.190 38 Y CB 1.654 40.200 38.460 0.143 0.000 1.350 38 Y HN 0.560 nan 8.280 nan 0.000 0.525 39 A N 0.797 123.734 122.820 0.195 0.000 2.414 39 A HA 0.623 4.943 4.320 0.000 0.000 0.306 39 A C -0.414 177.291 177.584 0.201 0.000 1.054 39 A CA -0.477 51.499 52.037 -0.102 0.000 0.724 39 A CB 0.679 19.429 19.000 -0.416 0.000 1.267 39 A HN 0.997 nan 8.150 nan 0.000 0.418 40 T N -0.055 114.611 114.554 0.186 0.000 2.899 40 T HA 0.644 4.994 4.350 0.000 0.000 0.295 40 T C 0.441 175.209 174.700 0.114 0.000 1.033 40 T CA 0.424 62.646 62.100 0.203 0.000 1.084 40 T CB 1.013 70.002 68.868 0.201 0.000 0.979 40 T HN 1.721 nan 8.240 nan 0.000 0.532 41 T N -1.919 112.691 114.554 0.094 0.000 2.681 41 T HA 0.436 4.786 4.350 0.000 0.000 0.296 41 T C 1.241 175.968 174.700 0.046 0.000 1.157 41 T CA -0.360 61.782 62.100 0.070 0.000 1.025 41 T CB 0.895 69.810 68.868 0.080 0.000 1.441 41 T HN 0.371 nan 8.240 nan 0.000 0.504 42 S N 0.041 115.764 115.700 0.038 0.000 2.400 42 S HA -0.122 4.348 4.470 0.000 0.000 0.232 42 S C 2.041 176.642 174.600 0.001 0.000 1.025 42 S CA 1.378 59.590 58.200 0.019 0.000 0.993 42 S CB -0.563 62.650 63.200 0.021 0.000 0.808 42 S HN 0.680 nan 8.310 nan 0.000 0.478 43 R N 1.765 122.270 120.500 0.009 0.000 2.140 43 R HA -0.113 4.227 4.340 0.000 0.000 0.250 43 R C 2.410 178.696 176.300 -0.023 0.000 1.150 43 R CA 1.773 57.870 56.100 -0.004 0.000 0.966 43 R CB -0.507 29.797 30.300 0.006 0.000 0.869 43 R HN 0.581 nan 8.270 nan 0.000 0.445 44 S N -1.234 114.454 115.700 -0.020 0.000 2.577 44 S HA 0.277 4.747 4.470 0.000 0.000 0.219 44 S C 1.738 176.304 174.600 -0.057 0.000 0.962 44 S CA 0.141 58.318 58.200 -0.039 0.000 0.921 44 S CB 0.732 63.914 63.200 -0.031 0.000 0.789 44 S HN 0.312 nan 8.310 nan 0.000 0.497 45 A N 2.111 124.894 122.820 -0.062 0.000 1.940 45 A HA 0.160 4.480 4.320 0.000 0.000 0.219 45 A C 2.287 179.769 177.584 -0.170 0.000 1.176 45 A CA 1.535 53.513 52.037 -0.098 0.000 0.631 45 A CB -1.693 17.253 19.000 -0.091 0.000 0.814 45 A HN 0.658 nan 8.150 nan 0.000 0.446 46 G N -0.273 108.426 108.800 -0.168 0.000 2.442 46 G HA2 -0.155 3.805 3.960 0.000 0.000 0.219 46 G HA3 -0.155 3.805 3.960 0.000 0.000 0.219 46 G C 1.364 176.150 174.900 -0.190 0.000 1.141 46 G CA 1.271 46.241 45.100 -0.217 0.000 0.763 46 G HN 0.372 nan 8.290 nan 0.000 0.554 47 L N 0.265 121.413 121.223 -0.125 0.000 2.046 47 L HA 0.060 4.400 4.340 0.000 0.000 0.208 47 L C 2.761 179.582 176.870 -0.082 0.000 1.077 47 L CA 1.504 56.290 54.840 -0.090 0.000 0.747 47 L CB -0.720 41.298 42.059 -0.067 0.000 0.896 47 L HN 0.158 nan 8.230 nan 0.000 0.432 48 R N 0.118 120.564 120.500 -0.090 0.000 2.070 48 R HA -0.162 4.178 4.340 0.000 0.000 0.233 48 R C 2.216 178.467 176.300 -0.082 0.000 1.137 48 R CA 1.609 57.673 56.100 -0.060 0.000 0.945 48 R CB -0.563 29.706 30.300 -0.052 0.000 0.845 48 R HN 0.474 nan 8.270 nan 0.000 0.430 49 Q N 0.035 119.700 119.800 -0.225 0.000 2.197 49 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 49 Q C 1.785 177.705 176.000 -0.134 0.000 0.984 49 Q CA 1.650 57.238 55.803 -0.358 0.000 0.869 49 Q CB -0.083 28.061 28.738 -0.990 0.000 0.906 49 Q HN 0.216 nan 8.270 nan 0.000 0.426 50 K N 1.058 121.395 120.400 -0.105 0.000 2.062 50 K HA -0.068 4.252 4.320 0.000 0.000 0.205 50 K C 1.877 178.545 176.600 0.113 0.000 1.051 50 K CA 1.092 57.383 56.287 0.007 0.000 0.941 50 K CB -0.083 32.402 32.500 -0.025 0.000 0.719 50 K HN 0.185 nan 8.250 nan 0.000 0.440 51 K N 0.670 121.128 120.400 0.098 0.000 2.057 51 K HA -0.043 4.277 4.320 0.000 0.000 0.206 51 K C 2.007 178.796 176.600 0.314 0.000 1.050 51 K CA 0.698 57.078 56.287 0.156 0.000 0.935 51 K CB -0.157 32.404 32.500 0.101 0.000 0.715 51 K HN -0.132 nan 8.250 nan 0.000 0.439 52 V N 1.534 121.616 119.914 0.279 0.000 3.380 52 V HA -0.050 4.070 4.120 0.000 0.000 0.268 52 V C -0.003 176.270 176.094 0.299 0.000 1.168 52 V CA 0.966 63.473 62.300 0.346 0.000 1.156 52 V CB -0.062 31.897 31.823 0.227 0.000 0.785 52 V HN 0.238 nan 8.190 nan 0.000 0.487 53 T N 3.165 117.938 114.554 0.365 0.000 2.749 53 T HA 0.612 4.962 4.350 0.000 0.000 0.287 53 T C -0.775 174.122 174.700 0.329 0.000 0.970 53 T CA -0.106 62.184 62.100 0.317 0.000 0.980 53 T CB 0.456 69.619 68.868 0.493 0.000 0.924 53 T HN 0.380 nan 8.240 nan 0.000 0.456 54 F N 0.011 120.071 119.950 0.183 0.000 2.799 54 F HA 0.559 5.086 4.527 0.000 0.000 0.316 54 F C -1.156 174.684 175.800 0.067 0.000 1.155 54 F CA -1.724 56.342 58.000 0.110 0.000 0.916 54 F CB 0.557 39.612 39.000 0.092 0.000 1.294 54 F HN 0.337 nan 8.300 nan 0.000 0.447 55 D N 0.769 121.355 120.400 0.310 0.000 2.341 55 D HA 0.526 5.166 4.640 0.000 0.000 0.245 55 D C -0.771 175.673 176.300 0.241 0.000 1.106 55 D CA 0.128 54.233 54.000 0.176 0.000 0.905 55 D CB 0.908 41.779 40.800 0.117 0.000 1.202 55 D HN 0.631 nan 8.370 nan 0.000 0.426 56 R N 1.851 122.428 120.500 0.128 0.000 2.664 56 R HA 0.728 5.068 4.340 0.000 0.000 0.286 56 R C -0.939 175.397 176.300 0.059 0.000 0.967 56 R CA -0.641 55.532 56.100 0.123 0.000 0.933 56 R CB 1.417 31.760 30.300 0.071 0.000 1.146 56 R HN 0.418 nan 8.270 nan 0.000 0.468 57 L N 1.420 122.672 121.223 0.048 0.000 2.431 57 L HA 0.506 4.846 4.340 0.000 0.000 0.266 57 L C -0.853 176.018 176.870 0.002 0.000 0.978 57 L CA -0.633 54.216 54.840 0.015 0.000 0.822 57 L CB 2.387 44.452 42.059 0.009 0.000 1.310 57 L HN 0.462 nan 8.230 nan 0.000 0.409 58 Q N 1.706 121.497 119.800 -0.014 0.000 2.372 58 Q HA 0.718 5.058 4.340 0.000 0.000 0.273 58 Q C -1.645 174.331 176.000 -0.038 0.000 1.078 58 Q CA -0.652 55.137 55.803 -0.024 0.000 0.806 58 Q CB 3.362 32.075 28.738 -0.042 0.000 1.332 58 Q HN 0.428 nan 8.270 nan 0.000 0.435 59 V N 4.282 124.177 119.914 -0.031 0.000 2.538 59 V HA 0.276 4.396 4.120 0.000 0.000 0.265 59 V C -0.267 175.827 176.094 -0.000 0.000 0.977 59 V CA -0.636 61.642 62.300 -0.036 0.000 0.852 59 V CB 0.620 32.416 31.823 -0.044 0.000 1.058 59 V HN 0.729 nan 8.190 nan 0.000 0.462 60 L N 2.468 123.641 121.223 -0.085 0.000 2.482 60 L HA 0.397 4.737 4.340 0.000 0.000 0.273 60 L C 0.222 177.114 176.870 0.036 0.000 1.228 60 L CA 0.570 55.314 54.840 -0.160 0.000 0.827 60 L CB 0.300 42.107 42.059 -0.420 0.000 1.099 60 L HN 0.485 nan 8.230 nan 0.000 0.494 61 D N -0.604 119.890 120.400 0.156 0.000 2.497 61 D HA 0.147 4.787 4.640 0.000 0.000 0.243 61 D C 0.147 176.524 176.300 0.128 0.000 1.039 61 D CA -0.504 53.603 54.000 0.179 0.000 1.052 61 D CB 1.656 42.662 40.800 0.343 0.000 1.344 61 D HN 0.432 nan 8.370 nan 0.000 0.553 62 D N -0.724 119.682 120.400 0.011 0.000 2.269 62 D HA -0.097 4.543 4.640 0.000 0.000 0.208 62 D C 1.567 177.850 176.300 -0.028 0.000 0.963 62 D CA 0.859 54.835 54.000 -0.041 0.000 0.864 62 D CB 0.268 40.990 40.800 -0.130 0.000 0.936 62 D HN 0.355 nan 8.370 nan 0.000 0.505 63 H N -0.406 118.727 119.070 0.105 0.000 2.326 63 H HA -0.140 4.416 4.556 0.000 0.000 0.301 63 H C 1.950 177.311 175.328 0.054 0.000 1.081 63 H CA 0.945 57.044 56.048 0.085 0.000 1.334 63 H CB -0.599 29.240 29.762 0.128 0.000 1.385 63 H HN 0.288 nan 8.280 nan 0.000 0.504 64 Y N 2.134 122.460 120.300 0.044 0.000 2.070 64 Y HA -0.274 4.276 4.550 0.000 0.000 0.280 64 Y C 2.718 178.567 175.900 -0.085 0.000 1.148 64 Y CA 1.854 59.864 58.100 -0.149 0.000 1.125 64 Y CB -0.119 38.179 38.460 -0.270 0.000 0.975 64 Y HN -0.033 nan 8.280 nan 0.000 0.492 65 R N 0.292 120.898 120.500 0.178 0.000 2.105 65 R HA -0.179 4.161 4.340 0.000 0.000 0.239 65 R C 1.859 178.144 176.300 -0.026 0.000 1.135 65 R CA 1.574 57.714 56.100 0.067 0.000 0.967 65 R CB -0.395 29.964 30.300 0.099 0.000 0.861 65 R HN 0.464 nan 8.270 nan 0.000 0.442 66 D N 0.107 120.502 120.400 -0.008 0.000 2.117 66 D HA -0.114 4.526 4.640 0.000 0.000 0.197 66 D C 1.984 178.261 176.300 -0.039 0.000 0.987 66 D CA 1.214 55.207 54.000 -0.012 0.000 0.829 66 D CB -0.089 40.721 40.800 0.017 0.000 0.961 66 D HN 0.040 nan 8.370 nan 0.000 0.460 67 V N 1.542 121.411 119.914 -0.075 0.000 2.358 67 V HA -0.178 3.942 4.120 0.000 0.000 0.246 67 V C 2.637 178.650 176.094 -0.135 0.000 1.047 67 V CA 0.879 63.118 62.300 -0.101 0.000 1.035 67 V CB -0.376 31.353 31.823 -0.157 0.000 0.658 67 V HN 0.204 nan 8.190 nan 0.000 0.452 68 L N -0.097 120.984 121.223 -0.236 0.000 2.012 68 L HA -0.239 4.101 4.340 0.000 0.000 0.210 68 L C 2.660 179.465 176.870 -0.108 0.000 1.073 68 L CA 1.999 56.705 54.840 -0.223 0.000 0.748 68 L CB -0.282 41.612 42.059 -0.276 0.000 0.891 68 L HN 0.307 nan 8.230 nan 0.000 0.431 69 K N 0.478 120.833 120.400 -0.075 0.000 2.063 69 K HA -0.219 4.101 4.320 0.000 0.000 0.208 69 K C 1.838 178.420 176.600 -0.031 0.000 1.048 69 K CA 1.741 58.003 56.287 -0.041 0.000 0.928 69 K CB -0.101 32.383 32.500 -0.026 0.000 0.713 69 K HN 0.382 nan 8.250 nan 0.000 0.442 70 E N -0.339 119.847 120.200 -0.025 0.000 2.051 70 E HA -0.185 4.165 4.350 0.000 0.000 0.192 70 E C 2.120 178.716 176.600 -0.008 0.000 0.991 70 E CA 1.604 58.000 56.400 -0.007 0.000 0.799 70 E CB -0.166 29.540 29.700 0.009 0.000 0.748 70 E HN 0.302 nan 8.360 nan 0.000 0.449 71 M N 0.831 120.423 119.600 -0.013 0.000 2.065 71 M HA -0.229 4.251 4.480 0.000 0.000 0.259 71 M C 2.245 178.521 176.300 -0.040 0.000 1.069 71 M CA 1.689 56.977 55.300 -0.020 0.000 1.110 71 M CB -0.301 32.283 32.600 -0.027 0.000 1.328 71 M HN -0.029 nan 8.290 nan 0.000 0.405 72 K N 0.282 120.654 120.400 -0.046 0.000 2.044 72 K HA -0.165 4.155 4.320 0.000 0.000 0.210 72 K C 2.118 178.702 176.600 -0.028 0.000 1.049 72 K CA 1.640 57.902 56.287 -0.041 0.000 0.927 72 K CB -0.452 32.024 32.500 -0.040 0.000 0.713 72 K HN 0.340 nan 8.250 nan 0.000 0.443 73 A N 1.974 124.781 122.820 -0.022 0.000 1.892 73 A HA -0.225 4.096 4.320 0.000 0.000 0.218 73 A C 2.058 179.631 177.584 -0.017 0.000 1.188 73 A CA 1.616 53.643 52.037 -0.015 0.000 0.631 73 A CB -0.313 18.681 19.000 -0.010 0.000 0.822 73 A HN 0.094 nan 8.150 nan 0.000 0.447 74 K N -0.484 119.903 120.400 -0.021 0.000 2.097 74 K HA -0.002 4.318 4.320 0.000 0.000 0.205 74 K C 2.254 178.833 176.600 -0.036 0.000 1.050 74 K CA 1.230 57.500 56.287 -0.028 0.000 0.938 74 K CB -0.588 31.892 32.500 -0.034 0.000 0.718 74 K HN 0.454 nan 8.250 nan 0.000 0.442 75 A N 1.249 124.047 122.820 -0.038 0.000 1.969 75 A HA -0.125 4.196 4.320 0.000 0.000 0.218 75 A C 1.988 179.561 177.584 -0.018 0.000 1.169 75 A CA 1.988 54.006 52.037 -0.033 0.000 0.635 75 A CB -0.543 18.439 19.000 -0.031 0.000 0.810 75 A HN 0.395 nan 8.150 nan 0.000 0.445 76 S N -1.469 114.222 115.700 -0.015 0.000 2.723 76 S HA -0.012 4.458 4.470 0.000 0.000 0.231 76 S C 1.203 175.798 174.600 -0.008 0.000 0.967 76 S CA 1.318 59.514 58.200 -0.007 0.000 0.958 76 S CB -0.634 62.562 63.200 -0.007 0.000 0.778 76 S HN 0.394 nan 8.310 nan 0.000 0.537 77 T N 1.254 115.799 114.554 -0.014 0.000 3.037 77 T HA 0.273 4.623 4.350 0.000 0.000 0.251 77 T C 0.331 175.022 174.700 -0.015 0.000 1.079 77 T CA 0.119 62.210 62.100 -0.015 0.000 1.067 77 T CB 0.111 68.966 68.868 -0.021 0.000 0.948 77 T HN 0.304 nan 8.240 nan 0.000 0.496 78 V N 2.260 122.164 119.914 -0.016 0.000 2.567 78 V HA 0.425 4.545 4.120 0.000 0.000 0.289 78 V C -0.035 176.057 176.094 -0.004 0.000 1.049 78 V CA -0.853 61.437 62.300 -0.016 0.000 0.969 78 V CB 1.506 33.314 31.823 -0.026 0.000 0.995 78 V HN 0.098 nan 8.190 nan 0.000 0.471 79 K N 3.193 123.591 120.400 -0.004 0.000 2.507 79 K HA 0.715 5.035 4.320 0.000 0.000 0.253 79 K C -0.544 176.059 176.600 0.006 0.000 0.969 79 K CA -0.328 55.963 56.287 0.005 0.000 0.908 79 K CB 1.160 33.663 32.500 0.005 0.000 1.127 79 K HN 0.888 nan 8.250 nan 0.000 0.437 80 A N 3.941 126.769 122.820 0.012 0.000 2.312 80 A HA 0.604 4.924 4.320 0.000 0.000 0.326 80 A C -0.883 176.718 177.584 0.029 0.000 1.172 80 A CA -0.775 51.270 52.037 0.014 0.000 0.821 80 A CB 0.903 19.907 19.000 0.007 0.000 1.166 80 A HN 0.550 nan 8.150 nan 0.000 0.493 81 K N 0.769 121.189 120.400 0.033 0.000 2.156 81 K HA 0.550 4.870 4.320 0.000 0.000 0.250 81 K C -0.682 175.949 176.600 0.052 0.000 0.955 81 K CA -0.767 55.544 56.287 0.040 0.000 0.855 81 K CB 1.500 34.019 32.500 0.031 0.000 1.101 81 K HN 0.672 nan 8.250 nan 0.000 0.434 82 L N -0.099 121.153 121.223 0.048 0.000 2.350 82 L HA 0.485 4.825 4.340 0.000 0.000 0.275 82 L C -0.294 176.572 176.870 -0.006 0.000 1.099 82 L CA -0.583 54.283 54.840 0.044 0.000 0.808 82 L CB 0.112 42.211 42.059 0.067 0.000 1.149 82 L HN 0.201 nan 8.230 nan 0.000 0.442 83 L N 2.668 123.876 121.223 -0.024 0.000 2.417 83 L HA 0.436 4.776 4.340 0.000 0.000 0.268 83 L C 0.834 177.612 176.870 -0.153 0.000 1.158 83 L CA 0.671 55.471 54.840 -0.066 0.000 0.819 83 L CB 1.286 43.311 42.059 -0.057 0.000 1.112 83 L HN 1.029 nan 8.230 nan 0.000 0.458 84 S N 1.445 117.063 115.700 -0.136 0.000 2.592 84 S HA 0.219 4.689 4.470 0.000 0.000 0.271 84 S C 1.268 175.745 174.600 -0.205 0.000 1.326 84 S CA -0.764 57.338 58.200 -0.165 0.000 1.024 84 S CB 1.053 64.187 63.200 -0.111 0.000 0.921 84 S HN 0.351 nan 8.310 nan 0.000 0.527 85 V N 1.514 121.274 119.914 -0.256 0.000 2.469 85 V HA -0.187 3.933 4.120 0.000 0.000 0.251 85 V C 2.640 178.614 176.094 -0.201 0.000 1.064 85 V CA 2.269 64.399 62.300 -0.284 0.000 1.066 85 V CB -1.452 30.136 31.823 -0.392 0.000 0.667 85 V HN 1.029 nan 8.190 nan 0.000 0.461 86 E N 0.371 120.476 120.200 -0.159 0.000 2.031 86 E HA -0.246 4.104 4.350 0.000 0.000 0.193 86 E C 2.297 178.824 176.600 -0.122 0.000 0.994 86 E CA 1.553 57.880 56.400 -0.122 0.000 0.800 86 E CB -0.083 29.561 29.700 -0.093 0.000 0.752 86 E HN 0.715 nan 8.360 nan 0.000 0.447 87 E N -0.093 120.032 120.200 -0.125 0.000 2.085 87 E HA -0.214 4.136 4.350 0.000 0.000 0.194 87 E C 1.960 178.454 176.600 -0.177 0.000 0.994 87 E CA 1.017 57.337 56.400 -0.133 0.000 0.801 87 E CB -0.127 29.504 29.700 -0.115 0.000 0.743 87 E HN 0.320 nan 8.360 nan 0.000 0.453 88 A N 0.325 123.037 122.820 -0.180 0.000 1.968 88 A HA -0.147 4.173 4.320 0.000 0.000 0.217 88 A C 2.329 179.816 177.584 -0.162 0.000 1.169 88 A CA 0.856 52.780 52.037 -0.188 0.000 0.638 88 A CB -0.589 18.316 19.000 -0.159 0.000 0.812 88 A HN 0.343 nan 8.150 nan 0.000 0.446 89 C N -0.457 118.756 119.300 -0.145 0.000 2.446 89 C HA -0.039 4.421 4.460 0.000 0.000 0.277 89 C C 2.695 177.613 174.990 -0.119 0.000 1.275 89 C CA 1.246 60.192 59.018 -0.120 0.000 1.727 89 C CB -0.926 26.743 27.740 -0.118 0.000 2.010 89 C HN 0.633 nan 8.230 nan 0.000 0.486 90 K N 0.770 121.100 120.400 -0.118 0.000 2.097 90 K HA -0.066 4.254 4.320 0.000 0.000 0.206 90 K C 1.529 178.072 176.600 -0.094 0.000 1.049 90 K CA 1.071 57.301 56.287 -0.095 0.000 0.933 90 K CB -0.284 32.170 32.500 -0.077 0.000 0.717 90 K HN 0.472 nan 8.250 nan 0.000 0.442 91 L N 1.430 122.560 121.223 -0.156 0.000 2.633 91 L HA -0.042 4.298 4.340 0.000 0.000 0.235 91 L C 0.343 177.115 176.870 -0.163 0.000 1.163 91 L CA 0.312 55.031 54.840 -0.201 0.000 0.859 91 L CB -0.499 41.325 42.059 -0.392 0.000 0.973 91 L HN 0.083 nan 8.230 nan 0.000 0.451 92 T N 2.389 116.856 114.554 -0.144 0.000 2.780 92 T HA 0.201 4.551 4.350 0.000 0.000 0.294 92 T C -2.220 172.333 174.700 -0.246 0.000 0.949 92 T CA -1.133 60.877 62.100 -0.150 0.000 1.074 92 T CB 1.099 69.896 68.868 -0.118 0.000 0.910 92 T HN -0.020 nan 8.240 nan 0.000 0.501 93 P HA 0.142 nan 4.420 nan 0.000 0.267 93 P C -2.249 174.734 177.300 -0.528 0.000 1.205 93 P CA -1.413 61.438 63.100 -0.414 0.000 0.765 93 P CB 0.648 32.301 31.700 -0.078 0.000 0.828 94 P HA -0.183 nan 4.420 nan 0.000 0.217 94 P C 1.079 178.068 177.300 -0.518 0.000 1.151 94 P CA 1.736 64.412 63.100 -0.707 0.000 0.849 94 P CB -0.361 30.819 31.700 -0.867 0.000 0.787 95 H N -2.565 116.401 119.070 -0.173 0.000 2.539 95 H HA 0.206 4.762 4.556 0.000 0.000 0.267 95 H C 0.716 175.986 175.328 -0.098 0.000 0.982 95 H CA 0.000 55.987 56.048 -0.102 0.000 1.146 95 H CB -0.304 29.415 29.762 -0.073 0.000 1.382 95 H HN 0.067 nan 8.280 nan 0.000 0.577 96 S N 1.300 116.974 115.700 -0.042 0.000 2.558 96 S HA 0.203 4.673 4.470 0.000 0.000 0.293 96 S C 0.683 175.260 174.600 -0.039 0.000 1.292 96 S CA -0.346 57.824 58.200 -0.050 0.000 1.063 96 S CB 0.133 63.291 63.200 -0.071 0.000 0.831 96 S HN 0.567 nan 8.310 nan 0.000 0.499 97 A N 5.033 127.822 122.820 -0.053 0.000 2.591 97 A HA 0.120 4.440 4.320 0.000 0.000 0.244 97 A C 0.608 178.190 177.584 -0.004 0.000 1.031 97 A CA 0.265 52.291 52.037 -0.017 0.000 0.767 97 A CB -0.279 18.720 19.000 -0.002 0.000 0.942 97 A HN 0.857 nan 8.150 nan 0.000 0.514 98 K N 2.555 122.941 120.400 -0.022 0.000 2.319 98 K HA 0.325 4.645 4.320 0.000 0.000 0.265 98 K C 0.329 176.855 176.600 -0.123 0.000 1.000 98 K CA 0.080 56.320 56.287 -0.078 0.000 0.943 98 K CB 0.502 32.956 32.500 -0.076 0.000 0.950 98 K HN 0.433 nan 8.250 nan 0.000 0.485 99 S N 0.602 116.125 115.700 -0.295 0.000 2.585 99 S HA 0.058 4.528 4.470 0.000 0.000 0.273 99 S C 0.551 174.963 174.600 -0.313 0.000 1.339 99 S CA -0.610 57.371 58.200 -0.365 0.000 1.028 99 S CB 0.547 63.168 63.200 -0.966 0.000 0.906 99 S HN 0.682 nan 8.310 nan 0.000 0.528 100 K N 2.496 122.712 120.400 -0.307 0.000 2.487 100 K HA 0.038 4.358 4.320 0.000 0.000 0.192 100 K C -0.292 175.908 176.600 -0.666 0.000 1.027 100 K CA 0.700 56.701 56.287 -0.476 0.000 1.054 100 K CB -0.041 32.109 32.500 -0.584 0.000 0.824 100 K HN 0.582 nan 8.250 nan 0.000 0.510 101 F N 0.494 120.257 119.950 -0.313 0.000 2.983 101 F HA 0.242 4.769 4.527 0.000 0.000 0.307 101 F C 1.385 177.062 175.800 -0.205 0.000 1.218 101 F CA -0.285 57.537 58.000 -0.297 0.000 1.323 101 F CB 0.640 39.309 39.000 -0.552 0.000 0.989 101 F HN 0.149 nan 8.300 nan 0.000 0.509 102 G N 0.081 108.835 108.800 -0.077 0.000 2.454 102 G HA2 -0.356 3.605 3.960 0.000 0.000 0.225 102 G HA3 -0.356 3.605 3.960 0.000 0.000 0.225 102 G C 0.214 175.137 174.900 0.039 0.000 1.138 102 G CA 0.272 45.378 45.100 0.011 0.000 0.667 102 G HN 0.491 nan 8.290 nan 0.000 0.512 103 Y N 0.330 120.626 120.300 -0.007 0.000 2.458 103 Y HA 0.787 5.338 4.550 0.000 0.000 0.322 103 Y C 0.775 176.675 175.900 -0.001 0.000 1.259 103 Y CA -0.747 57.351 58.100 -0.003 0.000 1.302 103 Y CB 1.021 39.483 38.460 0.002 0.000 1.314 103 Y HN 0.561 nan 8.280 nan 0.000 0.509 104 G N -0.866 108.004 108.800 0.117 0.000 3.042 104 G HA2 0.484 4.444 3.960 0.000 0.000 0.278 104 G HA3 0.484 4.444 3.960 0.000 0.000 0.278 104 G C 0.138 175.092 174.900 0.091 0.000 1.371 104 G CA -0.819 44.294 45.100 0.022 0.000 1.009 104 G HN 1.013 nan 8.290 nan 0.000 0.523 105 A N -0.447 122.381 122.820 0.013 0.000 1.972 105 A HA 0.002 4.322 4.320 0.000 0.000 0.219 105 A C 2.157 179.715 177.584 -0.043 0.000 1.169 105 A CA 1.841 53.868 52.037 -0.018 0.000 0.635 105 A CB -0.359 18.591 19.000 -0.083 0.000 0.810 105 A HN 0.559 nan 8.150 nan 0.000 0.446 106 K N -0.270 120.106 120.400 -0.041 0.000 2.097 106 K HA -0.133 4.187 4.320 0.000 0.000 0.206 106 K C 1.330 177.916 176.600 -0.022 0.000 1.049 106 K CA 1.429 57.684 56.287 -0.053 0.000 0.933 106 K CB -0.225 32.250 32.500 -0.043 0.000 0.717 106 K HN 0.516 nan 8.250 nan 0.000 0.442 107 D N 0.531 120.947 120.400 0.028 0.000 2.144 107 D HA -0.114 4.526 4.640 0.000 0.000 0.200 107 D C 2.026 178.328 176.300 0.004 0.000 0.978 107 D CA 0.889 54.909 54.000 0.034 0.000 0.833 107 D CB -0.088 40.775 40.800 0.104 0.000 0.961 107 D HN -0.050 nan 8.370 nan 0.000 0.470 108 V N 1.439 121.377 119.914 0.040 0.000 2.295 108 V HA -0.242 3.878 4.120 0.000 0.000 0.246 108 V C 2.628 178.687 176.094 -0.057 0.000 1.049 108 V CA 1.676 63.973 62.300 -0.006 0.000 1.024 108 V CB -0.499 31.354 31.823 0.049 0.000 0.648 108 V HN 0.122 nan 8.190 nan 0.000 0.447 109 R N 0.378 120.837 120.500 -0.068 0.000 2.120 109 R HA -0.141 4.199 4.340 0.000 0.000 0.234 109 R C 1.824 178.080 176.300 -0.074 0.000 1.123 109 R CA 1.679 57.724 56.100 -0.091 0.000 0.975 109 R CB -0.219 30.006 30.300 -0.125 0.000 0.866 109 R HN 0.494 nan 8.270 nan 0.000 0.446 110 N N 0.983 119.647 118.700 -0.060 0.000 2.461 110 N HA 0.013 4.753 4.740 0.000 0.000 0.188 110 N C 0.124 175.602 175.510 -0.055 0.000 1.134 110 N CA 0.658 53.678 53.050 -0.051 0.000 0.878 110 N CB 0.225 38.689 38.487 -0.039 0.000 0.972 110 N HN 0.263 nan 8.380 nan 0.000 0.456 111 L N 0.209 121.391 121.223 -0.069 0.000 3.865 111 L HA -0.216 4.124 4.340 0.000 0.000 0.408 111 L C -0.252 176.571 176.870 -0.078 0.000 1.209 111 L CA -0.097 54.694 54.840 -0.082 0.000 0.940 111 L CB -2.669 39.346 42.059 -0.073 0.000 1.971 111 L HN -0.032 nan 8.230 nan 0.000 0.899 112 S N 0.432 116.087 115.700 -0.075 0.000 2.561 112 S HA 0.031 4.501 4.470 0.000 0.000 0.294 112 S C 1.596 176.146 174.600 -0.084 0.000 1.294 112 S CA 0.349 58.510 58.200 -0.065 0.000 1.055 112 S CB 1.377 64.544 63.200 -0.054 0.000 0.819 112 S HN 0.593 nan 8.310 nan 0.000 0.503 113 S N 3.865 119.533 115.700 -0.054 0.000 2.365 113 S HA -0.267 4.203 4.470 0.000 0.000 0.225 113 S C 1.761 176.324 174.600 -0.063 0.000 1.039 113 S CA 1.482 59.655 58.200 -0.045 0.000 1.033 113 S CB -0.477 62.709 63.200 -0.022 0.000 0.887 113 S HN 0.887 nan 8.310 nan 0.000 0.447 114 K N 2.324 122.684 120.400 -0.068 0.000 2.103 114 K HA 0.155 4.476 4.320 0.000 0.000 0.204 114 K C 2.332 178.776 176.600 -0.261 0.000 1.052 114 K CA 1.066 57.305 56.287 -0.080 0.000 0.945 114 K CB -0.652 31.845 32.500 -0.005 0.000 0.722 114 K HN 0.337 nan 8.250 nan 0.000 0.443 115 A N 2.631 125.202 122.820 -0.415 0.000 1.841 115 A HA -0.149 4.171 4.320 0.000 0.000 0.216 115 A C 2.561 179.829 177.584 -0.527 0.000 1.199 115 A CA 2.433 53.949 52.037 -0.868 0.000 0.621 115 A CB -1.225 17.468 19.000 -0.512 0.000 0.835 115 A HN 0.337 nan 8.150 nan 0.000 0.445 116 V N -1.202 118.537 119.914 -0.292 0.000 2.453 116 V HA -0.290 3.830 4.120 0.000 0.000 0.252 116 V C 1.880 177.885 176.094 -0.148 0.000 1.068 116 V CA 2.591 64.752 62.300 -0.231 0.000 1.070 116 V CB -1.123 30.600 31.823 -0.166 0.000 0.664 116 V HN 0.568 nan 8.190 nan 0.000 0.461 117 N N -0.508 118.149 118.700 -0.071 0.000 2.216 117 N HA -0.193 4.547 4.740 0.000 0.000 0.183 117 N C 1.955 177.479 175.510 0.024 0.000 1.017 117 N CA 1.697 54.765 53.050 0.029 0.000 0.861 117 N CB -0.428 38.074 38.487 0.026 0.000 0.986 117 N HN 0.787 nan 8.380 nan 0.000 0.428 118 H N 1.076 120.069 119.070 -0.129 0.000 2.357 118 H HA -0.038 4.518 4.556 0.000 0.000 0.301 118 H C 1.901 177.201 175.328 -0.047 0.000 1.082 118 H CA 0.868 56.870 56.048 -0.076 0.000 1.342 118 H CB 0.318 30.084 29.762 0.005 0.000 1.389 118 H HN 0.058 nan 8.280 nan 0.000 0.511 119 I N 0.958 121.479 120.570 -0.082 0.000 2.127 119 I HA -0.289 3.881 4.170 0.000 0.000 0.241 119 I C 2.271 178.352 176.117 -0.062 0.000 1.075 119 I CA 1.457 62.702 61.300 -0.092 0.000 1.334 119 I CB -1.747 36.151 38.000 -0.170 0.000 1.040 119 I HN 0.388 nan 8.210 nan 0.000 0.405 120 H N 0.524 119.556 119.070 -0.063 0.000 2.422 120 H HA -0.139 4.417 4.556 0.000 0.000 0.298 120 H C 2.456 177.794 175.328 0.017 0.000 1.098 120 H CA 1.695 57.731 56.048 -0.020 0.000 1.315 120 H CB 0.245 29.980 29.762 -0.046 0.000 1.382 120 H HN 0.437 nan 8.280 nan 0.000 0.523 121 S N -0.440 115.289 115.700 0.048 0.000 2.425 121 S HA -0.074 4.396 4.470 0.000 0.000 0.225 121 S C 2.211 176.759 174.600 -0.086 0.000 1.024 121 S CA 0.786 58.966 58.200 -0.034 0.000 0.951 121 S CB -0.445 62.691 63.200 -0.106 0.000 0.796 121 S HN 0.138 nan 8.310 nan 0.000 0.498 122 V N 0.912 120.725 119.914 -0.168 0.000 2.407 122 V HA -0.121 3.999 4.120 0.000 0.000 0.248 122 V C 2.204 178.307 176.094 0.016 0.000 1.055 122 V CA 1.728 63.943 62.300 -0.141 0.000 1.049 122 V CB -1.013 30.715 31.823 -0.157 0.000 0.662 122 V HN 0.683 nan 8.190 nan 0.000 0.455 123 W N 1.100 122.348 121.300 -0.087 0.000 2.380 123 W HA -0.179 4.481 4.660 0.000 0.000 0.317 123 W C 2.550 179.049 176.519 -0.034 0.000 1.196 123 W CA 2.111 59.432 57.345 -0.041 0.000 1.307 123 W CB -0.230 29.230 29.460 0.001 0.000 1.157 123 W HN 0.170 nan 8.180 nan 0.000 0.483 124 K N 0.526 121.019 120.400 0.155 0.000 2.044 124 K HA -0.292 4.028 4.320 0.000 0.000 0.210 124 K C 1.695 178.247 176.600 -0.080 0.000 1.049 124 K CA 2.360 58.664 56.287 0.028 0.000 0.927 124 K CB -0.749 31.782 32.500 0.050 0.000 0.713 124 K HN 0.013 nan 8.250 nan 0.000 0.443 125 D N 0.370 120.724 120.400 -0.077 0.000 2.133 125 D HA -0.180 4.460 4.640 0.000 0.000 0.195 125 D C 1.907 178.124 176.300 -0.139 0.000 0.997 125 D CA 0.869 54.810 54.000 -0.098 0.000 0.840 125 D CB -0.021 40.720 40.800 -0.098 0.000 0.947 125 D HN 0.065 nan 8.370 nan 0.000 0.452 126 L N 0.279 121.383 121.223 -0.199 0.000 2.042 126 L HA -0.090 4.250 4.340 0.000 0.000 0.210 126 L C 2.458 179.159 176.870 -0.281 0.000 1.076 126 L CA 1.219 55.903 54.840 -0.260 0.000 0.749 126 L CB -1.104 40.722 42.059 -0.388 0.000 0.893 126 L HN 0.253 nan 8.230 nan 0.000 0.432 127 L N -1.141 119.884 121.223 -0.330 0.000 2.141 127 L HA -0.195 4.145 4.340 0.000 0.000 0.209 127 L C 2.319 179.099 176.870 -0.150 0.000 1.094 127 L CA 1.061 55.744 54.840 -0.262 0.000 0.763 127 L CB -0.339 41.568 42.059 -0.253 0.000 0.908 127 L HN 0.341 nan 8.230 nan 0.000 0.437 128 E N -1.010 119.118 120.200 -0.121 0.000 2.140 128 E HA -0.079 4.271 4.350 0.000 0.000 0.191 128 E C 0.379 176.935 176.600 -0.074 0.000 0.973 128 E CA 0.340 56.692 56.400 -0.080 0.000 0.829 128 E CB 0.203 29.866 29.700 -0.062 0.000 0.781 128 E HN 0.189 nan 8.360 nan 0.000 0.466 129 D N 0.181 120.531 120.400 -0.084 0.000 2.381 129 D HA 0.095 4.735 4.640 0.000 0.000 0.235 129 D C -0.352 175.898 176.300 -0.082 0.000 1.068 129 D CA -0.269 53.689 54.000 -0.070 0.000 0.832 129 D CB 1.399 42.163 40.800 -0.060 0.000 1.101 129 D HN -0.161 nan 8.370 nan 0.000 0.515 130 T N 1.352 115.865 114.554 -0.068 0.000 3.129 130 T HA 0.130 4.480 4.350 0.000 0.000 0.267 130 T C 1.277 175.947 174.700 -0.051 0.000 1.018 130 T CA 0.182 62.240 62.100 -0.069 0.000 0.903 130 T CB 0.352 69.183 68.868 -0.061 0.000 1.067 130 T HN 0.333 nan 8.240 nan 0.000 0.549 131 V N -1.057 118.833 119.914 -0.041 0.000 3.159 131 V HA 0.266 4.386 4.120 0.000 0.000 0.234 131 V C 0.507 176.592 176.094 -0.016 0.000 1.313 131 V CA 0.152 62.436 62.300 -0.026 0.000 1.271 131 V CB -0.277 31.534 31.823 -0.021 0.000 1.053 131 V HN 0.223 nan 8.190 nan 0.000 0.476 132 T N 5.008 119.552 114.554 -0.016 0.000 2.778 132 T HA 0.197 4.547 4.350 0.000 0.000 0.282 132 T C -2.427 172.274 174.700 0.001 0.000 0.983 132 T CA 0.119 62.218 62.100 -0.002 0.000 1.193 132 T CB 0.196 69.061 68.868 -0.004 0.000 0.938 132 T HN 0.477 nan 8.240 nan 0.000 0.523 133 P HA 0.140 nan 4.420 nan 0.000 0.265 133 P C 0.032 177.332 177.300 0.001 0.000 1.193 133 P CA -0.115 63.001 63.100 0.027 0.000 0.765 133 P CB 0.380 32.144 31.700 0.107 0.000 0.823 134 I N 2.292 122.845 120.570 -0.029 0.000 2.472 134 I HA 0.127 4.297 4.170 0.000 0.000 0.290 134 I C 0.955 177.054 176.117 -0.031 0.000 1.016 134 I CA -0.309 60.977 61.300 -0.023 0.000 1.348 134 I CB 0.705 38.684 38.000 -0.036 0.000 1.417 134 I HN 0.323 nan 8.210 nan 0.000 0.521 135 D N 3.870 124.268 120.400 -0.005 0.000 2.372 135 D HA 0.288 4.929 4.640 0.000 0.000 0.243 135 D C -0.379 175.887 176.300 -0.057 0.000 1.121 135 D CA 0.207 54.190 54.000 -0.028 0.000 0.898 135 D CB 0.896 41.697 40.800 0.001 0.000 1.202 135 D HN 0.640 nan 8.370 nan 0.000 0.428 136 T N -1.053 113.435 114.554 -0.110 0.000 2.883 136 T HA 0.614 4.964 4.350 0.000 0.000 0.301 136 T C -0.492 174.055 174.700 -0.254 0.000 1.158 136 T CA -0.913 61.080 62.100 -0.177 0.000 1.007 136 T CB 1.487 70.273 68.868 -0.136 0.000 1.186 136 T HN 0.208 nan 8.240 nan 0.000 0.499 137 T N 1.938 116.196 114.554 -0.494 0.000 2.895 137 T HA 0.665 5.015 4.350 0.000 0.000 0.283 137 T C -0.662 173.790 174.700 -0.415 0.000 1.014 137 T CA -0.682 61.115 62.100 -0.505 0.000 1.037 137 T CB 0.951 69.354 68.868 -0.775 0.000 1.006 137 T HN 0.757 nan 8.240 nan 0.000 0.468 138 I N 3.613 124.100 120.570 -0.138 0.000 2.465 138 I HA 0.544 4.714 4.170 0.000 0.000 0.291 138 I C -1.196 174.971 176.117 0.085 0.000 1.014 138 I CA -0.874 60.439 61.300 0.021 0.000 1.093 138 I CB 0.950 39.001 38.000 0.085 0.000 1.267 138 I HN 0.425 nan 8.210 nan 0.000 0.431 139 M N 5.917 125.618 119.600 0.169 0.000 2.727 139 M HA 0.589 5.069 4.480 0.000 0.000 0.300 139 M C -0.677 175.695 176.300 0.120 0.000 1.246 139 M CA -0.705 54.690 55.300 0.159 0.000 0.835 139 M CB 1.793 34.536 32.600 0.238 0.000 1.755 139 M HN 0.594 nan 8.290 nan 0.000 0.473 140 A N 1.376 124.248 122.820 0.086 0.000 2.288 140 A HA 0.575 4.895 4.320 0.000 0.000 0.320 140 A C -0.263 177.363 177.584 0.069 0.000 1.217 140 A CA -0.651 51.425 52.037 0.065 0.000 0.840 140 A CB 0.512 19.535 19.000 0.039 0.000 1.179 140 A HN 0.757 nan 8.150 nan 0.000 0.504 141 K N 1.538 121.981 120.400 0.071 0.000 2.319 141 K HA 0.089 4.409 4.320 0.000 0.000 0.265 141 K C -0.401 176.226 176.600 0.046 0.000 1.000 141 K CA 0.269 56.589 56.287 0.056 0.000 0.943 141 K CB 0.500 33.038 32.500 0.064 0.000 0.950 141 K HN 0.769 nan 8.250 nan 0.000 0.485 142 N N 3.053 121.758 118.700 0.008 0.000 2.707 142 N HA 0.060 4.800 4.740 0.000 0.000 0.235 142 N C -1.240 174.199 175.510 -0.118 0.000 1.028 142 N CA -0.375 52.657 53.050 -0.029 0.000 0.906 142 N CB 0.826 39.295 38.487 -0.029 0.000 1.131 142 N HN 0.469 nan 8.380 nan 0.000 0.509 143 E N 0.479 120.625 120.200 -0.089 0.000 2.244 143 E HA 0.475 4.825 4.350 0.000 0.000 0.266 143 E C -0.361 175.988 176.600 -0.419 0.000 0.914 143 E CA -1.100 55.141 56.400 -0.265 0.000 0.794 143 E CB 2.285 31.882 29.700 -0.173 0.000 1.210 143 E HN 0.097 nan 8.360 nan 0.000 0.414 144 V N -0.638 118.818 119.914 -0.764 0.000 2.732 144 V HA 0.746 4.866 4.120 0.000 0.000 0.310 144 V C -0.999 174.490 176.094 -1.008 0.000 1.053 144 V CA -0.422 61.421 62.300 -0.761 0.000 0.957 144 V CB 0.424 31.753 31.823 -0.823 0.000 1.018 144 V HN 0.691 nan 8.190 nan 0.000 0.452 145 F N 1.582 121.142 119.950 -0.651 0.000 2.950 145 F HA 0.756 5.283 4.527 0.000 0.000 0.327 145 F C 0.012 175.513 175.800 -0.498 0.000 1.197 145 F CA -0.726 56.967 58.000 -0.512 0.000 0.954 145 F CB 1.229 39.953 39.000 -0.460 0.000 1.442 145 F HN 0.859 nan 8.300 nan 0.000 0.509 146 C N 2.213 121.517 119.300 0.008 0.000 2.411 146 C HA 0.797 5.257 4.460 0.000 0.000 0.330 146 C C -0.206 174.945 174.990 0.267 0.000 1.224 146 C CA -0.798 58.274 59.018 0.089 0.000 1.770 146 C CB 0.310 28.091 27.740 0.068 0.000 2.297 146 C HN 0.721 nan 8.230 nan 0.000 0.507 147 V N 4.754 124.886 119.914 0.362 0.000 2.644 147 V HA 0.131 4.251 4.120 0.000 0.000 0.305 147 V C 0.444 176.647 176.094 0.180 0.000 1.053 147 V CA 0.177 62.680 62.300 0.339 0.000 1.186 147 V CB -0.206 31.734 31.823 0.196 0.000 0.895 147 V HN 1.059 nan 8.190 nan 0.000 0.490 148 Q N 5.444 125.324 119.800 0.134 0.000 2.394 148 Q HA -0.029 4.311 4.340 0.000 0.000 0.347 148 Q C -1.319 174.709 176.000 0.047 0.000 1.144 148 Q CA -0.058 55.784 55.803 0.065 0.000 1.050 148 Q CB 0.520 29.270 28.738 0.020 0.000 1.188 148 Q HN 0.732 nan 8.270 nan 0.000 0.406 149 P HA -0.288 nan 4.420 nan 0.000 0.214 149 P C -0.670 176.643 177.300 0.022 0.000 1.099 149 P CA 1.820 64.936 63.100 0.026 0.000 0.976 149 P CB -0.211 31.497 31.700 0.014 0.000 0.774 150 E N 1.275 121.482 120.200 0.012 0.000 2.415 150 E HA -0.053 4.298 4.350 0.000 0.000 0.260 150 E C 0.006 176.608 176.600 0.004 0.000 1.016 150 E CA 0.091 56.494 56.400 0.005 0.000 0.924 150 E CB -0.217 29.481 29.700 -0.002 0.000 0.961 150 E HN 0.190 nan 8.360 nan 0.000 0.459 151 K N 2.451 122.853 120.400 0.004 0.000 2.258 151 K HA -0.036 4.284 4.320 0.000 0.000 0.266 151 K C 0.601 177.193 176.600 -0.014 0.000 1.204 151 K CA 1.221 57.507 56.287 -0.001 0.000 1.206 151 K CB -0.430 32.067 32.500 -0.005 0.000 0.854 151 K HN 0.888 nan 8.250 nan 0.000 0.453 152 G N 2.289 111.076 108.800 -0.021 0.000 2.725 152 G HA2 -0.161 3.799 3.960 0.000 0.000 0.100 152 G HA3 -0.161 3.799 3.960 0.000 0.000 0.100 152 G C 0.268 175.126 174.900 -0.070 0.000 2.315 152 G CA -0.302 44.770 45.100 -0.046 0.000 1.153 152 G HN 0.714 nan 8.290 nan 0.000 0.325 153 G N 2.055 110.822 108.800 -0.055 0.000 2.925 153 G HA2 0.215 4.175 3.960 0.000 0.000 0.316 153 G HA3 0.215 4.175 3.960 0.000 0.000 0.316 153 G C 0.291 175.132 174.900 -0.098 0.000 0.265 153 G CA 1.215 46.276 45.100 -0.064 0.000 1.208 153 G HN 0.616 nan 8.290 nan 0.000 0.208 154 R N 1.609 122.008 120.500 -0.169 0.000 2.873 154 R HA 0.483 4.823 4.340 0.000 0.000 0.264 154 R C -0.306 175.898 176.300 -0.160 0.000 1.026 154 R CA -1.106 54.819 56.100 -0.291 0.000 1.002 154 R CB 1.397 31.364 30.300 -0.555 0.000 1.174 154 R HN 0.348 nan 8.270 nan 0.000 0.488 155 K N 1.887 122.229 120.400 -0.098 0.000 2.130 155 K HA 0.347 4.667 4.320 0.000 0.000 0.268 155 K C -2.383 174.165 176.600 -0.087 0.000 0.983 155 K CA -1.679 54.524 56.287 -0.140 0.000 0.893 155 K CB 1.010 33.273 32.500 -0.395 0.000 1.066 155 K HN 0.244 nan 8.250 nan 0.000 0.450 156 P HA 0.250 nan 4.420 nan 0.000 0.290 156 P C -1.022 176.265 177.300 -0.021 0.000 1.276 156 P CA -0.759 62.313 63.100 -0.046 0.000 0.808 156 P CB 1.386 33.057 31.700 -0.049 0.000 0.966 157 A N 4.340 127.167 122.820 0.011 0.000 2.639 157 A HA -0.050 4.270 4.320 0.000 0.000 0.229 157 A C 0.618 178.226 177.584 0.040 0.000 1.062 157 A CA 0.481 52.544 52.037 0.043 0.000 0.761 157 A CB -0.289 18.735 19.000 0.040 0.000 0.988 157 A HN 0.499 nan 8.150 nan 0.000 0.510 158 R N 0.084 120.628 120.500 0.073 0.000 2.532 158 R HA 0.566 4.906 4.340 0.000 0.000 0.272 158 R C -0.844 175.505 176.300 0.082 0.000 1.032 158 R CA -0.520 55.630 56.100 0.083 0.000 1.089 158 R CB 0.803 31.171 30.300 0.113 0.000 1.098 158 R HN 0.685 nan 8.270 nan 0.000 0.526 159 L N 3.073 124.351 121.223 0.092 0.000 2.313 159 L HA 0.437 4.777 4.340 0.000 0.000 0.283 159 L C -0.350 176.605 176.870 0.142 0.000 1.013 159 L CA -0.948 53.952 54.840 0.101 0.000 0.816 159 L CB 1.573 43.677 42.059 0.075 0.000 1.236 159 L HN 0.388 nan 8.230 nan 0.000 0.419 160 I N 3.711 124.381 120.570 0.168 0.000 2.392 160 I HA 0.463 4.633 4.170 0.000 0.000 0.295 160 I C -0.621 175.678 176.117 0.304 0.000 0.985 160 I CA -0.315 61.119 61.300 0.223 0.000 1.221 160 I CB 1.803 39.919 38.000 0.193 0.000 1.366 160 I HN 0.224 nan 8.210 nan 0.000 0.467 161 V N 9.064 129.167 119.914 0.315 0.000 2.447 161 V HA 0.500 4.620 4.120 0.000 0.000 0.292 161 V C -0.878 175.392 176.094 0.293 0.000 1.021 161 V CA -0.428 62.013 62.300 0.234 0.000 0.850 161 V CB 0.930 32.860 31.823 0.178 0.000 1.005 161 V HN 0.576 nan 8.190 nan 0.000 0.426 162 F N 5.552 125.547 119.950 0.075 0.000 2.599 162 F HA 0.951 5.478 4.527 0.000 0.000 0.311 162 F C -2.909 172.932 175.800 0.067 0.000 1.076 162 F CA -2.579 55.467 58.000 0.076 0.000 0.937 162 F CB 1.896 40.937 39.000 0.069 0.000 1.282 162 F HN 0.274 nan 8.300 nan 0.000 0.460 163 P HA 0.176 nan 4.420 nan 0.000 0.282 163 P C -1.206 176.192 177.300 0.163 0.000 1.287 163 P CA -0.140 63.007 63.100 0.079 0.000 0.792 163 P CB 1.214 32.981 31.700 0.111 0.000 1.163 164 D N -1.079 119.412 120.400 0.152 0.000 2.362 164 D HA 0.004 4.644 4.640 0.000 0.000 0.242 164 D C 1.415 177.850 176.300 0.224 0.000 1.132 164 D CA -0.428 53.694 54.000 0.204 0.000 0.907 164 D CB 0.314 41.288 40.800 0.290 0.000 1.195 164 D HN 0.061 nan 8.370 nan 0.000 0.429 165 L N 3.715 125.053 121.223 0.193 0.000 2.010 165 L HA -0.106 4.234 4.340 0.000 0.000 0.219 165 L C 2.089 179.101 176.870 0.236 0.000 1.077 165 L CA 2.691 57.634 54.840 0.172 0.000 0.773 165 L CB -1.341 40.767 42.059 0.082 0.000 0.892 165 L HN 0.702 nan 8.230 nan 0.000 0.436 166 G N -1.453 107.554 108.800 0.346 0.000 2.475 166 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 166 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 166 G C 1.529 176.554 174.900 0.208 0.000 1.125 166 G CA 1.190 46.517 45.100 0.379 0.000 0.755 166 G HN 0.408 nan 8.290 nan 0.000 0.565 167 V N 0.245 120.271 119.914 0.187 0.000 2.323 167 V HA -0.094 4.026 4.120 0.000 0.000 0.244 167 V C 2.846 179.028 176.094 0.146 0.000 1.041 167 V CA 1.914 64.296 62.300 0.137 0.000 1.025 167 V CB -0.483 31.410 31.823 0.117 0.000 0.656 167 V HN 0.253 nan 8.190 nan 0.000 0.451 168 R N -0.181 120.414 120.500 0.158 0.000 2.103 168 R HA -0.157 4.183 4.340 0.000 0.000 0.242 168 R C 2.200 178.569 176.300 0.115 0.000 1.142 168 R CA 1.642 57.829 56.100 0.145 0.000 0.960 168 R CB -0.659 29.723 30.300 0.137 0.000 0.858 168 R HN 0.394 nan 8.270 nan 0.000 0.439 169 V N -0.430 119.545 119.914 0.101 0.000 2.490 169 V HA -0.309 3.811 4.120 0.000 0.000 0.250 169 V C 2.253 178.383 176.094 0.060 0.000 1.061 169 V CA 1.540 63.869 62.300 0.048 0.000 1.064 169 V CB -0.345 31.495 31.823 0.028 0.000 0.670 169 V HN 0.528 nan 8.190 nan 0.000 0.461 170 C N -0.343 119.037 119.300 0.132 0.000 2.435 170 C HA -0.102 4.358 4.460 0.000 0.000 0.279 170 C C 2.640 177.804 174.990 0.290 0.000 1.321 170 C CA 0.724 59.896 59.018 0.257 0.000 1.752 170 C CB -0.867 27.076 27.740 0.339 0.000 1.959 170 C HN 0.614 nan 8.230 nan 0.000 0.500 171 E N 0.710 121.033 120.200 0.205 0.000 2.110 171 E HA -0.188 4.162 4.350 0.000 0.000 0.193 171 E C 2.158 178.876 176.600 0.195 0.000 0.988 171 E CA 1.081 57.608 56.400 0.212 0.000 0.804 171 E CB -0.033 29.800 29.700 0.221 0.000 0.745 171 E HN 0.621 nan 8.360 nan 0.000 0.458 172 K N 0.299 120.786 120.400 0.144 0.000 2.026 172 K HA -0.115 4.205 4.320 0.000 0.000 0.208 172 K C 2.179 178.846 176.600 0.111 0.000 1.048 172 K CA 1.392 57.752 56.287 0.122 0.000 0.929 172 K CB -0.138 32.354 32.500 -0.014 0.000 0.713 172 K HN 0.106 nan 8.250 nan 0.000 0.439 173 M N 0.365 119.991 119.600 0.044 0.000 2.106 173 M HA -0.203 4.277 4.480 0.000 0.000 0.259 173 M C 2.352 178.708 176.300 0.093 0.000 1.068 173 M CA 1.905 57.179 55.300 -0.042 0.000 1.100 173 M CB -0.288 32.129 32.600 -0.305 0.000 1.351 173 M HN 0.248 nan 8.290 nan 0.000 0.404 174 A N -0.931 122.046 122.820 0.263 0.000 2.044 174 A HA 0.177 4.497 4.320 0.000 0.000 0.213 174 A C 1.788 179.469 177.584 0.162 0.000 1.169 174 A CA 0.755 52.972 52.037 0.301 0.000 0.724 174 A CB -0.026 19.206 19.000 0.386 0.000 0.840 174 A HN 0.469 nan 8.150 nan 0.000 0.463 175 L N -3.101 118.202 121.223 0.134 0.000 2.878 175 L HA 0.188 4.528 4.340 0.000 0.000 0.253 175 L C 1.891 178.781 176.870 0.034 0.000 1.135 175 L CA 0.074 54.931 54.840 0.029 0.000 0.943 175 L CB -0.129 41.903 42.059 -0.044 0.000 1.307 175 L HN 0.408 nan 8.230 nan 0.000 0.545 176 Y N 1.840 122.154 120.300 0.024 0.000 2.096 176 Y HA -0.398 4.152 4.550 0.000 0.000 0.278 176 Y C 2.222 178.155 175.900 0.055 0.000 1.192 176 Y CA 2.390 60.520 58.100 0.051 0.000 1.143 176 Y CB -0.057 38.420 38.460 0.029 0.000 0.963 176 Y HN 0.257 nan 8.280 nan 0.000 0.505 177 D N -0.857 119.538 120.400 -0.008 0.000 2.117 177 D HA -0.157 4.483 4.640 0.000 0.000 0.198 177 D C 2.231 178.455 176.300 -0.127 0.000 0.982 177 D CA 1.507 55.463 54.000 -0.073 0.000 0.828 177 D CB -0.265 40.561 40.800 0.043 0.000 0.967 177 D HN 0.265 nan 8.370 nan 0.000 0.464 178 V N -0.115 119.735 119.914 -0.107 0.000 2.295 178 V HA -0.192 3.928 4.120 0.000 0.000 0.246 178 V C 2.590 178.566 176.094 -0.197 0.000 1.049 178 V CA 1.219 63.439 62.300 -0.135 0.000 1.024 178 V CB -0.375 31.342 31.823 -0.176 0.000 0.648 178 V HN 0.126 nan 8.190 nan 0.000 0.447 179 V N 0.835 120.607 119.914 -0.238 0.000 2.720 179 V HA -0.135 3.985 4.120 0.000 0.000 0.256 179 V C 1.942 177.867 176.094 -0.281 0.000 1.082 179 V CA 2.019 64.167 62.300 -0.253 0.000 1.101 179 V CB -0.351 31.353 31.823 -0.197 0.000 0.693 179 V HN 0.723 nan 8.190 nan 0.000 0.479 180 S N -2.791 112.738 115.700 -0.284 0.000 2.593 180 S HA 0.153 4.623 4.470 0.000 0.000 0.236 180 S C 1.165 175.668 174.600 -0.161 0.000 0.991 180 S CA 0.221 58.289 58.200 -0.220 0.000 0.963 180 S CB 0.885 63.970 63.200 -0.191 0.000 0.865 180 S HN 0.499 nan 8.310 nan 0.000 0.488 181 T N 1.589 116.036 114.554 -0.179 0.000 3.232 181 T HA 0.284 4.634 4.350 0.000 0.000 0.259 181 T C 1.473 176.068 174.700 -0.175 0.000 0.987 181 T CA 0.024 62.039 62.100 -0.141 0.000 1.096 181 T CB -0.390 68.421 68.868 -0.095 0.000 1.131 181 T HN 0.222 nan 8.240 nan 0.000 0.445 182 L N 2.456 123.579 121.223 -0.166 0.000 2.012 182 L HA -0.023 4.317 4.340 0.000 0.000 0.210 182 L C -1.084 175.628 176.870 -0.263 0.000 1.073 182 L CA 1.793 56.540 54.840 -0.156 0.000 0.748 182 L CB -0.931 41.088 42.059 -0.067 0.000 0.891 182 L HN 0.143 nan 8.230 nan 0.000 0.431 183 P HA -0.278 nan 4.420 nan 0.000 0.216 183 P C 1.323 178.149 177.300 -0.790 0.000 1.157 183 P CA 1.787 64.469 63.100 -0.696 0.000 0.880 183 P CB -0.107 30.912 31.700 -1.135 0.000 0.791 184 Q N -0.396 118.970 119.800 -0.723 0.000 2.119 184 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 184 Q C 1.878 177.738 176.000 -0.232 0.000 0.972 184 Q CA 1.275 56.849 55.803 -0.381 0.000 0.847 184 Q CB -0.340 28.300 28.738 -0.162 0.000 0.903 184 Q HN 0.036 nan 8.270 nan 0.000 0.433 185 V N -0.000 119.788 119.914 -0.210 0.000 2.427 185 V HA -0.205 3.915 4.120 0.000 0.000 0.248 185 V C 2.218 178.227 176.094 -0.142 0.000 1.051 185 V CA 1.277 63.493 62.300 -0.139 0.000 1.048 185 V CB -0.156 31.601 31.823 -0.110 0.000 0.666 185 V HN 0.237 nan 8.190 nan 0.000 0.456 186 V N -0.549 119.248 119.914 -0.194 0.000 2.323 186 V HA -0.161 3.959 4.120 0.000 0.000 0.244 186 V C 1.936 177.881 176.094 -0.248 0.000 1.041 186 V CA 2.035 64.220 62.300 -0.193 0.000 1.025 186 V CB -0.421 31.272 31.823 -0.217 0.000 0.656 186 V HN 0.487 nan 8.190 nan 0.000 0.451 187 M N -0.679 118.701 119.600 -0.367 0.000 2.383 187 M HA 0.384 4.864 4.480 0.000 0.000 0.247 187 M C 1.445 177.647 176.300 -0.162 0.000 1.117 187 M CA 0.619 55.648 55.300 -0.452 0.000 0.995 187 M CB 0.297 32.423 32.600 -0.791 0.000 1.480 187 M HN 0.400 nan 8.290 nan 0.000 0.485 188 G N 1.769 110.499 108.800 -0.116 0.000 2.672 188 G HA2 -0.411 3.549 3.960 0.000 0.000 0.324 188 G HA3 -0.411 3.549 3.960 0.000 0.000 0.324 188 G C 0.944 175.803 174.900 -0.068 0.000 1.286 188 G CA 1.083 46.147 45.100 -0.061 0.000 1.004 188 G HN 0.585 nan 8.290 nan 0.000 0.548 189 S N -0.575 115.096 115.700 -0.049 0.000 2.603 189 S HA 0.223 4.693 4.470 0.000 0.000 0.229 189 S C 2.063 176.552 174.600 -0.185 0.000 0.972 189 S CA 1.564 59.665 58.200 -0.164 0.000 0.935 189 S CB 0.205 63.325 63.200 -0.134 0.000 0.769 189 S HN 0.772 nan 8.310 nan 0.000 0.536 190 S N 0.395 116.099 115.700 0.006 0.000 2.496 190 S HA 0.141 4.611 4.470 0.000 0.000 0.224 190 S C 0.180 174.814 174.600 0.057 0.000 0.996 190 S CA -0.234 58.032 58.200 0.110 0.000 0.927 190 S CB -0.395 62.980 63.200 0.291 0.000 0.774 190 S HN 0.697 nan 8.310 nan 0.000 0.524 191 Y N 3.458 123.654 120.300 -0.173 0.000 2.674 191 Y HA 0.385 4.935 4.550 0.000 0.000 0.354 191 Y C 1.351 177.115 175.900 -0.226 0.000 1.089 191 Y CA -1.438 56.541 58.100 -0.201 0.000 1.444 191 Y CB -0.327 38.000 38.460 -0.221 0.000 1.187 191 Y HN 0.100 nan 8.280 nan 0.000 0.523 192 G N 4.588 113.053 108.800 -0.558 0.000 2.469 192 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 192 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 192 G C 1.188 175.585 174.900 -0.838 0.000 1.136 192 G CA 0.506 45.234 45.100 -0.620 0.000 0.759 192 G HN 0.690 nan 8.290 nan 0.000 0.562 193 F N 1.110 120.407 119.950 -1.089 0.000 2.802 193 F HA 0.077 4.604 4.527 0.000 0.000 0.300 193 F C 2.743 178.344 175.800 -0.331 0.000 1.168 193 F CA 0.852 58.327 58.000 -0.876 0.000 1.433 193 F CB 0.176 38.599 39.000 -0.962 0.000 1.115 193 F HN 0.324 nan 8.300 nan 0.000 0.582 194 Q N -0.481 119.113 119.800 -0.344 0.000 2.403 194 Q HA 0.009 4.349 4.340 0.000 0.000 0.203 194 Q C -0.640 175.249 176.000 -0.185 0.000 0.932 194 Q CA 0.436 56.126 55.803 -0.189 0.000 0.945 194 Q CB -0.164 28.370 28.738 -0.341 0.000 1.045 194 Q HN 0.395 nan 8.270 nan 0.000 0.511 195 Y N 1.382 121.718 120.300 0.060 0.000 2.409 195 Y HA 0.355 4.905 4.550 0.000 0.000 0.339 195 Y C 0.458 176.257 175.900 -0.167 0.000 1.033 195 Y CA -1.105 56.972 58.100 -0.038 0.000 1.094 195 Y CB 1.675 40.061 38.460 -0.123 0.000 1.210 195 Y HN 0.071 nan 8.280 nan 0.000 0.456 196 S N 1.817 117.293 115.700 -0.374 0.000 2.632 196 S HA 0.286 4.756 4.470 0.000 0.000 0.267 196 S C -2.099 172.183 174.600 -0.531 0.000 1.276 196 S CA -1.238 56.263 58.200 -1.165 0.000 0.998 196 S CB 1.498 64.043 63.200 -1.092 0.000 0.953 196 S HN 0.422 nan 8.310 nan 0.000 0.547 197 P HA -0.078 nan 4.420 nan 0.000 0.216 197 P C 1.669 178.847 177.300 -0.203 0.000 1.154 197 P CA 1.961 64.900 63.100 -0.269 0.000 0.865 197 P CB -0.507 31.054 31.700 -0.231 0.000 0.789 198 G N -0.536 108.098 108.800 -0.276 0.000 2.418 198 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 198 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 198 G C 1.527 176.347 174.900 -0.133 0.000 1.158 198 G CA 0.564 45.568 45.100 -0.159 0.000 0.771 198 G HN 0.316 nan 8.290 nan 0.000 0.545 199 Q N -0.568 119.139 119.800 -0.155 0.000 2.167 199 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 199 Q C 2.585 178.404 176.000 -0.301 0.000 0.970 199 Q CA 0.773 56.517 55.803 -0.098 0.000 0.855 199 Q CB -0.089 28.708 28.738 0.098 0.000 0.911 199 Q HN 0.431 nan 8.270 nan 0.000 0.438 200 R N 0.234 120.552 120.500 -0.303 0.000 2.073 200 R HA -0.093 4.247 4.340 0.000 0.000 0.229 200 R C 2.239 178.405 176.300 -0.224 0.000 1.120 200 R CA 1.016 56.888 56.100 -0.380 0.000 0.967 200 R CB -0.241 29.941 30.300 -0.198 0.000 0.862 200 R HN 0.204 nan 8.270 nan 0.000 0.436 201 V N 1.305 121.131 119.914 -0.148 0.000 2.427 201 V HA -0.203 3.917 4.120 0.000 0.000 0.248 201 V C 2.068 178.085 176.094 -0.127 0.000 1.051 201 V CA 2.385 64.616 62.300 -0.115 0.000 1.048 201 V CB -0.269 31.529 31.823 -0.042 0.000 0.666 201 V HN 0.492 nan 8.190 nan 0.000 0.456 202 E N -0.896 119.244 120.200 -0.100 0.000 2.106 202 E HA -0.264 4.086 4.350 0.000 0.000 0.192 202 E C 2.073 178.632 176.600 -0.068 0.000 0.984 202 E CA 1.752 58.109 56.400 -0.071 0.000 0.806 202 E CB -0.398 29.285 29.700 -0.028 0.000 0.750 202 E HN 0.726 nan 8.360 nan 0.000 0.458 203 F N 0.843 120.628 119.950 -0.276 0.000 2.163 203 F HA -0.080 4.447 4.527 0.000 0.000 0.297 203 F C 1.892 177.576 175.800 -0.194 0.000 1.094 203 F CA 0.957 58.798 58.000 -0.265 0.000 1.290 203 F CB 0.083 38.779 39.000 -0.505 0.000 1.017 203 F HN -0.007 nan 8.300 nan 0.000 0.483 204 L N -0.643 120.440 121.223 -0.235 0.000 2.027 204 L HA -0.199 4.141 4.340 0.000 0.000 0.206 204 L C 2.375 179.099 176.870 -0.243 0.000 1.074 204 L CA 0.902 55.583 54.840 -0.266 0.000 0.745 204 L CB -0.817 41.132 42.059 -0.183 0.000 0.898 204 L HN -0.019 nan 8.230 nan 0.000 0.433 205 V N 0.336 120.090 119.914 -0.267 0.000 2.287 205 V HA -0.332 3.788 4.120 0.000 0.000 0.248 205 V C 2.008 177.995 176.094 -0.178 0.000 1.053 205 V CA 2.377 64.489 62.300 -0.314 0.000 1.027 205 V CB -0.783 30.741 31.823 -0.499 0.000 0.646 205 V HN 0.518 nan 8.190 nan 0.000 0.447 206 N N -0.671 117.923 118.700 -0.178 0.000 2.188 206 N HA -0.141 4.599 4.740 0.000 0.000 0.184 206 N C 1.794 177.205 175.510 -0.164 0.000 1.018 206 N CA 1.554 54.523 53.050 -0.133 0.000 0.858 206 N CB -0.189 38.236 38.487 -0.102 0.000 0.989 206 N HN 0.409 nan 8.380 nan 0.000 0.426 207 T N 0.181 114.558 114.554 -0.295 0.000 2.788 207 T HA -0.171 4.179 4.350 0.000 0.000 0.268 207 T C 1.262 175.857 174.700 -0.174 0.000 1.044 207 T CA 0.732 62.635 62.100 -0.330 0.000 1.139 207 T CB -0.184 68.326 68.868 -0.596 0.000 0.867 207 T HN 0.453 nan 8.240 nan 0.000 0.454 208 W N 2.118 123.256 121.300 -0.269 0.000 2.409 208 W HA -0.050 4.610 4.660 0.000 0.000 0.299 208 W C 1.546 177.977 176.519 -0.146 0.000 1.203 208 W CA 0.853 58.080 57.345 -0.197 0.000 1.298 208 W CB -0.046 29.289 29.460 -0.208 0.000 1.127 208 W HN 0.118 nan 8.180 nan 0.000 0.528 209 K N 0.464 120.864 120.400 0.001 0.000 2.228 209 K HA -0.087 4.233 4.320 0.000 0.000 0.202 209 K C 2.051 178.589 176.600 -0.103 0.000 1.051 209 K CA 1.440 57.704 56.287 -0.039 0.000 0.960 209 K CB -0.806 31.694 32.500 0.000 0.000 0.743 209 K HN 0.197 nan 8.250 nan 0.000 0.458 210 S N 0.608 116.235 115.700 -0.122 0.000 2.423 210 S HA -0.051 4.420 4.470 0.000 0.000 0.231 210 S C 0.860 175.378 174.600 -0.138 0.000 1.014 210 S CA 0.511 58.644 58.200 -0.112 0.000 0.965 210 S CB -0.045 63.090 63.200 -0.109 0.000 0.785 210 S HN -0.020 nan 8.310 nan 0.000 0.495 211 K N 1.924 122.197 120.400 -0.212 0.000 2.237 211 K HA 0.335 4.655 4.320 0.000 0.000 0.270 211 K C 0.970 177.449 176.600 -0.202 0.000 1.015 211 K CA -0.190 55.958 56.287 -0.232 0.000 0.949 211 K CB 0.786 33.069 32.500 -0.362 0.000 0.976 211 K HN 0.208 nan 8.250 nan 0.000 0.472 212 K N 1.127 121.438 120.400 -0.150 0.000 2.076 212 K HA -0.014 4.306 4.320 0.000 0.000 0.204 212 K C -0.025 176.501 176.600 -0.123 0.000 1.051 212 K CA 1.012 57.233 56.287 -0.111 0.000 0.949 212 K CB 0.275 32.730 32.500 -0.076 0.000 0.726 212 K HN 0.376 nan 8.250 nan 0.000 0.443 213 N N 0.949 119.562 118.700 -0.145 0.000 2.750 213 N HA 0.206 4.946 4.740 0.000 0.000 0.253 213 N C -2.941 172.455 175.510 -0.189 0.000 1.408 213 N CA -1.811 51.162 53.050 -0.128 0.000 0.780 213 N CB 1.493 39.938 38.487 -0.070 0.000 1.191 213 N HN 0.013 nan 8.380 nan 0.000 0.511 214 P HA 0.010 nan 4.420 nan 0.000 0.263 214 P C -0.329 176.676 177.300 -0.492 0.000 1.195 214 P CA 0.056 62.712 63.100 -0.741 0.000 0.762 214 P CB 0.772 31.433 31.700 -1.731 0.000 0.799 215 M N 3.147 122.535 119.600 -0.354 0.000 2.457 215 M HA 0.672 5.152 4.480 0.000 0.000 0.300 215 M C -0.931 175.339 176.300 -0.051 0.000 1.141 215 M CA -0.371 54.825 55.300 -0.173 0.000 0.901 215 M CB 2.659 35.212 32.600 -0.078 0.000 1.687 215 M HN 0.546 nan 8.290 nan 0.000 0.449 216 G N 3.510 112.368 108.800 0.097 0.000 2.690 216 G HA2 0.834 4.794 3.960 0.000 0.000 0.293 216 G HA3 0.834 4.794 3.960 0.000 0.000 0.293 216 G C -2.025 172.973 174.900 0.163 0.000 1.399 216 G CA -0.628 44.565 45.100 0.155 0.000 0.890 216 G HN 0.840 nan 8.290 nan 0.000 0.485 217 F N -0.624 119.281 119.950 -0.075 0.000 2.703 217 F HA 0.770 5.298 4.527 0.000 0.000 0.308 217 F C -0.429 175.340 175.800 -0.051 0.000 1.126 217 F CA -1.325 56.623 58.000 -0.087 0.000 0.959 217 F CB 1.353 40.276 39.000 -0.129 0.000 1.297 217 F HN 0.686 nan 8.300 nan 0.000 0.441 218 S N 1.390 117.180 115.700 0.150 0.000 2.509 218 S HA 0.659 5.129 4.470 0.000 0.000 0.297 218 S C -1.608 173.171 174.600 0.300 0.000 1.118 218 S CA -0.597 57.667 58.200 0.106 0.000 1.074 218 S CB 1.613 64.847 63.200 0.056 0.000 1.038 218 S HN 0.874 nan 8.310 nan 0.000 0.498 219 Y N 1.787 122.199 120.300 0.187 0.000 2.335 219 Y HA 0.478 5.028 4.550 0.000 0.000 0.338 219 Y C -0.900 175.122 175.900 0.204 0.000 0.977 219 Y CA -0.646 57.621 58.100 0.278 0.000 1.114 219 Y CB 1.479 40.210 38.460 0.452 0.000 1.182 219 Y HN 0.886 nan 8.280 nan 0.000 0.463 220 D N 4.480 124.779 120.400 -0.168 0.000 2.441 220 D HA 0.186 4.826 4.640 0.000 0.000 0.231 220 D C -0.551 175.668 176.300 -0.134 0.000 1.073 220 D CA -0.285 53.679 54.000 -0.059 0.000 0.850 220 D CB 1.003 41.772 40.800 -0.050 0.000 1.062 220 D HN 0.520 nan 8.370 nan 0.000 0.524 221 T N 2.339 116.992 114.554 0.166 0.000 2.922 221 T HA 0.368 4.719 4.350 0.000 0.000 0.285 221 T C 0.269 175.089 174.700 0.199 0.000 1.005 221 T CA -0.820 61.430 62.100 0.250 0.000 1.061 221 T CB 0.793 69.987 68.868 0.543 0.000 1.007 221 T HN 0.315 nan 8.240 nan 0.000 0.502 222 R N 2.115 122.696 120.500 0.136 0.000 2.340 222 R HA 0.281 4.621 4.340 0.000 0.000 0.300 222 R C 0.409 176.838 176.300 0.216 0.000 1.069 222 R CA -0.249 55.920 56.100 0.114 0.000 0.984 222 R CB -0.023 30.279 30.300 0.004 0.000 1.003 222 R HN 1.032 nan 8.270 nan 0.000 0.459 223 C N 4.209 123.663 119.300 0.256 0.000 2.862 223 C HA -0.162 4.298 4.460 0.000 0.000 0.237 223 C C 1.601 176.819 174.990 0.379 0.000 1.339 223 C CA -0.263 58.957 59.018 0.337 0.000 2.397 223 C CB -2.978 25.022 27.740 0.434 0.000 1.520 223 C HN 0.957 nan 8.230 nan 0.000 0.423 224 F N 2.045 122.124 119.950 0.214 0.000 2.045 224 F HA -0.225 4.302 4.527 0.000 0.000 0.297 224 F C 2.038 177.950 175.800 0.188 0.000 1.114 224 F CA 2.576 60.698 58.000 0.203 0.000 1.207 224 F CB -0.097 39.010 39.000 0.178 0.000 0.964 224 F HN 0.456 nan 8.300 nan 0.000 0.486 225 D N -0.416 120.239 120.400 0.424 0.000 2.149 225 D HA -0.198 4.442 4.640 0.000 0.000 0.194 225 D C 2.454 178.833 176.300 0.131 0.000 1.001 225 D CA 1.799 55.964 54.000 0.276 0.000 0.849 225 D CB -0.612 40.346 40.800 0.264 0.000 0.939 225 D HN 0.251 nan 8.370 nan 0.000 0.449 226 S N -0.793 114.999 115.700 0.152 0.000 2.428 226 S HA -0.105 4.365 4.470 0.000 0.000 0.230 226 S C 2.042 176.615 174.600 -0.046 0.000 1.014 226 S CA 1.383 59.569 58.200 -0.024 0.000 0.957 226 S CB -0.216 62.925 63.200 -0.098 0.000 0.784 226 S HN 0.556 nan 8.310 nan 0.000 0.499 227 T N -0.253 114.361 114.554 0.101 0.000 3.055 227 T HA 0.086 4.437 4.350 0.000 0.000 0.265 227 T C 0.654 175.298 174.700 -0.092 0.000 1.111 227 T CA 0.172 62.310 62.100 0.063 0.000 1.118 227 T CB -0.429 68.429 68.868 -0.017 0.000 0.909 227 T HN 0.030 nan 8.240 nan 0.000 0.501 228 V N 4.218 124.049 119.914 -0.138 0.000 2.425 228 V HA 0.230 4.350 4.120 0.000 0.000 0.276 228 V C 1.223 177.276 176.094 -0.067 0.000 1.017 228 V CA -0.007 62.228 62.300 -0.108 0.000 1.062 228 V CB -0.360 31.442 31.823 -0.035 0.000 0.997 228 V HN 0.745 nan 8.190 nan 0.000 0.476 229 T N 1.714 116.238 114.554 -0.050 0.000 2.849 229 T HA 0.273 4.623 4.350 0.000 0.000 0.284 229 T C 1.097 175.782 174.700 -0.026 0.000 1.004 229 T CA -0.620 61.455 62.100 -0.041 0.000 1.021 229 T CB 1.132 69.982 68.868 -0.030 0.000 1.013 229 T HN 0.686 nan 8.240 nan 0.000 0.527 230 E N 0.766 120.950 120.200 -0.027 0.000 2.118 230 E HA -0.244 4.106 4.350 0.000 0.000 0.195 230 E C 1.973 178.574 176.600 0.002 0.000 0.992 230 E CA 0.987 57.383 56.400 -0.008 0.000 0.804 230 E CB -0.229 29.465 29.700 -0.011 0.000 0.741 230 E HN 0.702 nan 8.360 nan 0.000 0.458 231 N N 1.087 119.784 118.700 -0.006 0.000 2.166 231 N HA -0.161 4.579 4.740 0.000 0.000 0.186 231 N C 1.316 176.835 175.510 0.015 0.000 1.019 231 N CA 1.036 54.086 53.050 -0.000 0.000 0.856 231 N CB 0.076 38.553 38.487 -0.016 0.000 0.993 231 N HN 0.109 nan 8.380 nan 0.000 0.426 232 D N 1.003 121.412 120.400 0.016 0.000 2.097 232 D HA -0.099 4.541 4.640 0.000 0.000 0.195 232 D C 2.062 178.376 176.300 0.024 0.000 0.989 232 D CA 0.724 54.745 54.000 0.035 0.000 0.827 232 D CB -0.220 40.595 40.800 0.024 0.000 0.966 232 D HN 0.381 nan 8.370 nan 0.000 0.456 233 I N 0.722 121.308 120.570 0.026 0.000 2.361 233 I HA -0.210 3.960 4.170 0.000 0.000 0.251 233 I C 2.502 178.634 176.117 0.026 0.000 1.133 233 I CA 0.892 62.216 61.300 0.040 0.000 1.413 233 I CB -0.057 37.989 38.000 0.077 0.000 1.073 233 I HN -0.084 nan 8.210 nan 0.000 0.424 234 R N -0.026 120.485 120.500 0.018 0.000 2.093 234 R HA -0.044 4.296 4.340 0.000 0.000 0.224 234 R C 2.353 178.635 176.300 -0.031 0.000 1.101 234 R CA 0.893 56.996 56.100 0.006 0.000 0.979 234 R CB -0.341 29.965 30.300 0.011 0.000 0.877 234 R HN 0.215 nan 8.270 nan 0.000 0.441 235 V N 1.971 121.871 119.914 -0.022 0.000 2.332 235 V HA -0.268 3.852 4.120 0.000 0.000 0.248 235 V C 2.516 178.531 176.094 -0.132 0.000 1.055 235 V CA 2.164 64.442 62.300 -0.037 0.000 1.038 235 V CB -0.537 31.304 31.823 0.030 0.000 0.651 235 V HN 0.456 nan 8.190 nan 0.000 0.450 236 E N -0.053 120.044 120.200 -0.172 0.000 2.150 236 E HA -0.271 4.079 4.350 0.000 0.000 0.193 236 E C 2.167 178.332 176.600 -0.725 0.000 0.985 236 E CA 1.330 57.501 56.400 -0.383 0.000 0.814 236 E CB -0.199 29.348 29.700 -0.255 0.000 0.752 236 E HN 0.649 nan 8.360 nan 0.000 0.466 237 E N 0.978 120.955 120.200 -0.371 0.000 2.072 237 E HA -0.163 4.187 4.350 0.000 0.000 0.191 237 E C 2.203 178.689 176.600 -0.191 0.000 0.985 237 E CA 1.449 57.708 56.400 -0.235 0.000 0.801 237 E CB -0.090 29.621 29.700 0.019 0.000 0.750 237 E HN 0.362 nan 8.360 nan 0.000 0.452 238 S N 0.270 115.879 115.700 -0.151 0.000 2.399 238 S HA -0.117 4.353 4.470 0.000 0.000 0.231 238 S C 2.166 176.699 174.600 -0.112 0.000 1.022 238 S CA 0.893 59.039 58.200 -0.090 0.000 0.983 238 S CB -0.500 62.663 63.200 -0.062 0.000 0.803 238 S HN 0.277 nan 8.310 nan 0.000 0.480 239 I N 0.177 120.618 120.570 -0.214 0.000 2.315 239 I HA -0.117 4.054 4.170 0.000 0.000 0.248 239 I C 2.069 178.143 176.117 -0.071 0.000 1.117 239 I CA 1.137 62.336 61.300 -0.169 0.000 1.404 239 I CB -0.316 37.555 38.000 -0.215 0.000 1.071 239 I HN 0.263 nan 8.210 nan 0.000 0.419 240 Y N 0.316 120.612 120.300 -0.008 0.000 2.242 240 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 240 Y C 2.564 178.466 175.900 0.003 0.000 1.137 240 Y CA 0.458 58.555 58.100 -0.004 0.000 1.181 240 Y CB -0.971 37.500 38.460 0.019 0.000 0.989 240 Y HN 0.180 nan 8.280 nan 0.000 0.527 241 Q N -0.995 118.885 119.800 0.133 0.000 2.364 241 Q HA -0.128 4.213 4.340 0.000 0.000 0.207 241 Q C 2.269 178.298 176.000 0.048 0.000 0.970 241 Q CA 0.869 56.722 55.803 0.083 0.000 0.888 241 Q CB -0.767 28.002 28.738 0.051 0.000 0.951 241 Q HN 0.502 nan 8.270 nan 0.000 0.469 242 C N 0.175 119.494 119.300 0.032 0.000 2.437 242 C HA -0.036 4.424 4.460 0.000 0.000 0.283 242 C C 1.549 176.552 174.990 0.021 0.000 1.424 242 C CA -0.668 58.359 59.018 0.015 0.000 1.782 242 C CB -0.784 26.954 27.740 -0.003 0.000 1.833 242 C HN 0.403 nan 8.230 nan 0.000 0.532 243 C N 1.524 120.847 119.300 0.038 0.000 2.649 243 C HA 0.128 4.588 4.460 0.000 0.000 0.377 243 C C 0.623 175.630 174.990 0.029 0.000 1.321 243 C CA -0.399 58.637 59.018 0.031 0.000 2.368 243 C CB -0.102 27.662 27.740 0.040 0.000 2.597 243 C HN 0.496 nan 8.230 nan 0.000 0.678 244 D N 1.701 122.114 120.400 0.021 0.000 2.352 244 D HA 0.379 5.019 4.640 0.000 0.000 0.245 244 D C -0.667 175.650 176.300 0.029 0.000 1.224 244 D CA 0.346 54.359 54.000 0.022 0.000 0.879 244 D CB 0.131 40.940 40.800 0.015 0.000 1.057 244 D HN 0.394 nan 8.370 nan 0.000 0.491 245 L N 1.970 123.215 121.223 0.037 0.000 2.323 245 L HA 0.625 4.966 4.340 0.000 0.000 0.265 245 L C 0.491 177.390 176.870 0.049 0.000 1.012 245 L CA -1.323 53.545 54.840 0.047 0.000 0.820 245 L CB 1.770 43.865 42.059 0.060 0.000 1.334 245 L HN 0.314 nan 8.230 nan 0.000 0.427 246 A N 1.405 124.261 122.820 0.060 0.000 2.407 246 A HA 0.377 4.697 4.320 0.000 0.000 0.248 246 A C -1.838 175.786 177.584 0.065 0.000 1.082 246 A CA -0.986 51.089 52.037 0.063 0.000 0.785 246 A CB -0.037 19.010 19.000 0.078 0.000 1.020 246 A HN 0.612 nan 8.150 nan 0.000 0.489 247 P HA -0.180 nan 4.420 nan 0.000 0.216 247 P C 1.097 178.427 177.300 0.051 0.000 1.150 247 P CA 1.638 64.764 63.100 0.044 0.000 0.843 247 P CB 0.226 31.948 31.700 0.036 0.000 0.787 248 E N -0.979 119.273 120.200 0.088 0.000 2.107 248 E HA -0.087 4.263 4.350 0.000 0.000 0.191 248 E C 2.067 178.734 176.600 0.111 0.000 0.982 248 E CA 0.862 57.329 56.400 0.112 0.000 0.809 248 E CB -0.382 29.465 29.700 0.244 0.000 0.756 248 E HN 0.124 nan 8.360 nan 0.000 0.459 249 A N 1.550 124.464 122.820 0.156 0.000 1.877 249 A HA -0.206 4.114 4.320 0.000 0.000 0.216 249 A C 2.041 179.670 177.584 0.075 0.000 1.186 249 A CA 1.292 53.423 52.037 0.158 0.000 0.620 249 A CB -0.405 18.683 19.000 0.147 0.000 0.822 249 A HN 0.102 nan 8.150 nan 0.000 0.443 250 R N -1.057 119.476 120.500 0.056 0.000 2.105 250 R HA -0.181 4.159 4.340 0.000 0.000 0.239 250 R C 2.430 178.730 176.300 0.001 0.000 1.135 250 R CA 1.624 57.747 56.100 0.038 0.000 0.967 250 R CB -0.255 30.064 30.300 0.033 0.000 0.861 250 R HN 0.649 nan 8.270 nan 0.000 0.442 251 Q N 0.725 120.506 119.800 -0.033 0.000 2.083 251 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 251 Q C 1.959 177.858 176.000 -0.169 0.000 0.969 251 Q CA 1.767 57.515 55.803 -0.091 0.000 0.838 251 Q CB -0.123 28.551 28.738 -0.106 0.000 0.900 251 Q HN 0.317 nan 8.270 nan 0.000 0.436 252 A N 0.019 122.695 122.820 -0.240 0.000 1.930 252 A HA -0.088 4.232 4.320 0.000 0.000 0.217 252 A C 2.080 179.561 177.584 -0.172 0.000 1.175 252 A CA 1.342 53.150 52.037 -0.383 0.000 0.627 252 A CB -0.614 18.014 19.000 -0.620 0.000 0.815 252 A HN 0.459 nan 8.150 nan 0.000 0.443 253 I N -0.408 120.135 120.570 -0.044 0.000 2.315 253 I HA -0.216 3.954 4.170 0.000 0.000 0.248 253 I C 2.491 178.634 176.117 0.042 0.000 1.117 253 I CA 1.644 62.973 61.300 0.049 0.000 1.404 253 I CB -0.129 37.944 38.000 0.122 0.000 1.071 253 I HN 0.367 nan 8.210 nan 0.000 0.419 254 K N 0.355 120.758 120.400 0.004 0.000 2.097 254 K HA -0.180 4.140 4.320 0.000 0.000 0.205 254 K C 2.282 178.856 176.600 -0.043 0.000 1.050 254 K CA 1.718 58.004 56.287 -0.001 0.000 0.938 254 K CB -0.044 32.446 32.500 -0.016 0.000 0.718 254 K HN 0.123 nan 8.250 nan 0.000 0.442 255 S N 0.700 116.343 115.700 -0.096 0.000 2.377 255 S HA 0.029 4.499 4.470 0.000 0.000 0.223 255 S C 1.946 176.447 174.600 -0.165 0.000 1.030 255 S CA 0.517 58.640 58.200 -0.128 0.000 0.970 255 S CB -0.148 62.949 63.200 -0.172 0.000 0.830 255 S HN 0.325 nan 8.310 nan 0.000 0.473 256 L N 0.927 122.021 121.223 -0.215 0.000 2.042 256 L HA -0.143 4.197 4.340 0.000 0.000 0.210 256 L C 2.666 179.240 176.870 -0.493 0.000 1.076 256 L CA 1.540 56.142 54.840 -0.396 0.000 0.749 256 L CB -1.026 40.766 42.059 -0.444 0.000 0.893 256 L HN 0.351 nan 8.230 nan 0.000 0.432 257 T N -0.881 113.551 114.554 -0.205 0.000 2.643 257 T HA -0.164 4.186 4.350 0.000 0.000 0.264 257 T C 1.729 176.419 174.700 -0.015 0.000 1.045 257 T CA 1.327 63.432 62.100 0.010 0.000 1.155 257 T CB -0.126 68.825 68.868 0.138 0.000 0.863 257 T HN 0.323 nan 8.240 nan 0.000 0.420 258 E N 0.960 121.139 120.200 -0.035 0.000 2.204 258 E HA -0.014 4.336 4.350 0.000 0.000 0.194 258 E C 2.337 178.915 176.600 -0.036 0.000 0.989 258 E CA 0.719 57.105 56.400 -0.022 0.000 0.824 258 E CB -0.093 29.592 29.700 -0.025 0.000 0.756 258 E HN 0.455 nan 8.360 nan 0.000 0.477 259 R N -0.380 120.071 120.500 -0.082 0.000 2.175 259 R HA 0.132 4.472 4.340 0.000 0.000 0.202 259 R C 2.020 178.264 176.300 -0.093 0.000 1.018 259 R CA 0.340 56.394 56.100 -0.077 0.000 1.029 259 R CB 0.163 30.405 30.300 -0.095 0.000 0.959 259 R HN 0.106 nan 8.270 nan 0.000 0.480 260 L N -1.685 119.442 121.223 -0.160 0.000 2.666 260 L HA 0.171 4.511 4.340 0.000 0.000 0.184 260 L C 1.595 178.467 176.870 0.003 0.000 1.092 260 L CA 0.683 55.440 54.840 -0.138 0.000 0.857 260 L CB -0.426 41.482 42.059 -0.251 0.000 1.281 260 L HN -0.165 nan 8.230 nan 0.000 0.489 261 Y N 0.007 120.322 120.300 0.025 0.000 2.224 261 Y HA -0.149 4.401 4.550 0.000 0.000 0.289 261 Y C 2.563 178.472 175.900 0.015 0.000 1.146 261 Y CA 1.281 59.403 58.100 0.037 0.000 1.182 261 Y CB -0.934 37.571 38.460 0.074 0.000 0.983 261 Y HN 0.219 nan 8.280 nan 0.000 0.524 262 I N -1.004 119.656 120.570 0.151 0.000 2.394 262 I HA 0.073 4.243 4.170 0.000 0.000 0.251 262 I C 1.287 177.426 176.117 0.037 0.000 1.136 262 I CA 1.481 62.830 61.300 0.081 0.000 1.425 262 I CB -0.434 37.600 38.000 0.058 0.000 1.079 262 I HN 0.226 nan 8.210 nan 0.000 0.425 263 G N -1.912 106.896 108.800 0.013 0.000 2.333 263 G HA2 0.502 4.462 3.960 0.000 0.000 0.288 263 G HA3 0.502 4.462 3.960 0.000 0.000 0.288 263 G C -0.689 174.094 174.900 -0.196 0.000 1.286 263 G CA -0.187 44.869 45.100 -0.074 0.000 0.865 263 G HN 0.643 nan 8.290 nan 0.000 0.506 264 G N -1.062 107.353 108.800 -0.643 0.000 2.350 264 G HA2 0.619 4.579 3.960 0.000 0.000 0.304 264 G HA3 0.619 4.579 3.960 0.000 0.000 0.304 264 G C -3.469 170.681 174.900 -1.250 0.000 1.421 264 G CA 0.093 44.696 45.100 -0.829 0.000 0.934 264 G HN 0.817 nan 8.290 nan 0.000 0.632 265 P HA 0.389 nan 4.420 nan 0.000 0.271 265 P C -0.336 176.836 177.300 -0.213 0.000 1.216 265 P CA -0.008 62.895 63.100 -0.329 0.000 0.771 265 P CB 1.029 32.710 31.700 -0.032 0.000 0.864 266 L N 3.117 124.259 121.223 -0.134 0.000 2.309 266 L HA 0.482 4.822 4.340 0.000 0.000 0.282 266 L C 0.700 177.556 176.870 -0.023 0.000 1.036 266 L CA -0.140 54.659 54.840 -0.069 0.000 0.806 266 L CB 1.302 43.352 42.059 -0.015 0.000 1.220 266 L HN 0.292 nan 8.230 nan 0.000 0.429 267 T N 1.542 116.070 114.554 -0.045 0.000 2.841 267 T HA 0.294 4.644 4.350 0.000 0.000 0.285 267 T C -0.247 174.434 174.700 -0.032 0.000 0.991 267 T CA -0.884 61.197 62.100 -0.031 0.000 0.966 267 T CB 1.371 70.207 68.868 -0.054 0.000 0.962 267 T HN 0.664 nan 8.240 nan 0.000 0.438 268 N N 1.151 119.853 118.700 0.003 0.000 2.294 268 N HA 0.061 4.801 4.740 0.000 0.000 0.248 268 N C 1.490 176.996 175.510 -0.007 0.000 1.300 268 N CA -0.092 52.964 53.050 0.010 0.000 0.925 268 N CB 0.127 38.630 38.487 0.027 0.000 1.188 268 N HN 0.469 nan 8.380 nan 0.000 0.512 269 S N -1.407 114.298 115.700 0.009 0.000 2.474 269 S HA -0.076 4.394 4.470 0.000 0.000 0.235 269 S C 0.721 175.320 174.600 -0.002 0.000 0.997 269 S CA 0.490 58.695 58.200 0.009 0.000 0.949 269 S CB -0.353 62.866 63.200 0.031 0.000 0.766 269 S HN 0.585 nan 8.310 nan 0.000 0.517 270 K N 1.108 121.508 120.400 0.000 0.000 2.520 270 K HA 0.285 4.605 4.320 0.000 0.000 0.205 270 K C 1.262 177.856 176.600 -0.010 0.000 1.035 270 K CA 0.425 56.710 56.287 -0.003 0.000 1.188 270 K CB -0.379 32.124 32.500 0.004 0.000 0.894 270 K HN 0.524 nan 8.250 nan 0.000 0.497 271 G N 1.636 110.423 108.800 -0.020 0.000 2.196 271 G HA2 -0.354 3.606 3.960 0.000 0.000 0.268 271 G HA3 -0.354 3.606 3.960 0.000 0.000 0.268 271 G C 0.166 175.059 174.900 -0.011 0.000 0.975 271 G CA 0.528 45.612 45.100 -0.026 0.000 0.648 271 G HN 0.485 nan 8.290 nan 0.000 0.538 272 Q N 0.152 119.953 119.800 0.001 0.000 2.299 272 Q HA 0.337 4.677 4.340 0.000 0.000 0.246 272 Q C 0.414 176.428 176.000 0.024 0.000 0.935 272 Q CA -0.595 55.217 55.803 0.015 0.000 0.887 272 Q CB 0.389 29.139 28.738 0.021 0.000 1.223 272 Q HN 0.368 nan 8.270 nan 0.000 0.439 273 N N 2.387 121.107 118.700 0.034 0.000 2.430 273 N HA 0.043 4.783 4.740 0.000 0.000 0.265 273 N C -0.317 175.239 175.510 0.077 0.000 1.100 273 N CA -0.260 52.818 53.050 0.047 0.000 0.961 273 N CB 0.703 39.219 38.487 0.048 0.000 1.075 273 N HN 0.645 nan 8.380 nan 0.000 0.478 274 C N 2.634 121.992 119.300 0.097 0.000 2.611 274 C HA 0.414 4.874 4.460 0.000 0.000 0.282 274 C C 1.210 176.334 174.990 0.224 0.000 1.321 274 C CA 0.576 59.703 59.018 0.182 0.000 1.747 274 C CB -0.794 27.081 27.740 0.225 0.000 2.124 274 C HN 0.922 nan 8.230 nan 0.000 0.531 275 G N -1.630 107.229 108.800 0.099 0.000 2.350 275 G HA2 0.304 4.264 3.960 0.000 0.000 0.276 275 G HA3 0.304 4.264 3.960 0.000 0.000 0.276 275 G C -2.194 172.700 174.900 -0.011 0.000 1.313 275 G CA -0.477 44.630 45.100 0.011 0.000 0.903 275 G HN 0.015 nan 8.290 nan 0.000 0.490 276 Y N 0.645 120.814 120.300 -0.220 0.000 2.442 276 Y HA 0.748 5.298 4.550 0.000 0.000 0.344 276 Y C 0.240 175.992 175.900 -0.247 0.000 0.976 276 Y CA -0.886 57.108 58.100 -0.177 0.000 1.040 276 Y CB 1.958 40.331 38.460 -0.144 0.000 1.228 276 Y HN 0.639 nan 8.280 nan 0.000 0.451 277 R N 5.184 125.438 120.500 -0.410 0.000 2.255 277 R HA 0.439 4.779 4.340 0.000 0.000 0.326 277 R C -0.524 175.584 176.300 -0.320 0.000 0.986 277 R CA -0.436 55.389 56.100 -0.457 0.000 0.847 277 R CB 0.704 30.819 30.300 -0.308 0.000 1.111 277 R HN 0.901 nan 8.270 nan 0.000 0.452 278 R N 3.111 123.397 120.500 -0.356 0.000 2.613 278 R HA 0.185 4.525 4.340 0.000 0.000 0.361 278 R C -0.229 175.946 176.300 -0.209 0.000 1.072 278 R CA -0.236 55.760 56.100 -0.174 0.000 1.089 278 R CB 0.302 30.535 30.300 -0.112 0.000 1.343 278 R HN 0.745 nan 8.270 nan 0.000 0.571 279 C N -1.964 117.163 119.300 -0.289 0.000 3.277 279 C HA 0.601 5.061 4.460 0.000 0.000 0.367 279 C C 0.133 175.070 174.990 -0.087 0.000 1.949 279 C CA -1.524 57.379 59.018 -0.192 0.000 1.428 279 C CB 0.968 28.553 27.740 -0.257 0.000 2.409 279 C HN 0.343 nan 8.230 nan 0.000 0.460 280 R N 0.952 121.446 120.500 -0.011 0.000 2.679 280 R HA 0.493 4.833 4.340 0.000 0.000 0.268 280 R C -0.215 176.139 176.300 0.090 0.000 1.044 280 R CA 0.860 56.996 56.100 0.061 0.000 1.105 280 R CB 0.187 30.556 30.300 0.115 0.000 0.989 280 R HN 1.132 nan 8.270 nan 0.000 0.447 281 A N 2.626 125.513 122.820 0.113 0.000 2.288 281 A HA 0.284 4.604 4.320 0.000 0.000 0.320 281 A C 0.766 178.442 177.584 0.154 0.000 1.217 281 A CA -0.372 51.753 52.037 0.147 0.000 0.840 281 A CB 1.231 20.325 19.000 0.156 0.000 1.179 281 A HN 0.980 nan 8.150 nan 0.000 0.504 282 S N 2.071 117.877 115.700 0.176 0.000 2.447 282 S HA -0.017 4.453 4.470 0.000 0.000 0.233 282 S C 1.168 175.858 174.600 0.150 0.000 1.006 282 S CA 1.046 59.343 58.200 0.160 0.000 0.957 282 S CB -0.030 63.272 63.200 0.170 0.000 0.773 282 S HN 1.245 nan 8.310 nan 0.000 0.507 283 G N 1.889 110.805 108.800 0.192 0.000 4.125 283 G HA2 0.516 4.476 3.960 0.000 0.000 0.301 283 G HA3 0.516 4.476 3.960 0.000 0.000 0.301 283 G C -0.059 174.967 174.900 0.210 0.000 1.273 283 G CA -0.175 45.046 45.100 0.202 0.000 1.095 283 G HN 0.488 nan 8.290 nan 0.000 0.582 284 V N -2.503 117.513 119.914 0.170 0.000 3.113 284 V HA 0.555 4.675 4.120 0.000 0.000 0.316 284 V C 1.321 177.485 176.094 0.116 0.000 1.125 284 V CA -0.999 61.419 62.300 0.196 0.000 1.026 284 V CB 1.713 33.712 31.823 0.294 0.000 1.080 284 V HN 0.059 nan 8.190 nan 0.000 0.444 285 L N 1.818 123.125 121.223 0.141 0.000 2.275 285 L HA -0.004 4.336 4.340 0.000 0.000 0.215 285 L C 2.047 178.919 176.870 0.003 0.000 1.119 285 L CA 2.753 57.658 54.840 0.108 0.000 0.790 285 L CB -0.467 41.690 42.059 0.163 0.000 0.919 285 L HN 1.074 nan 8.230 nan 0.000 0.443 286 T N -6.145 108.326 114.554 -0.139 0.000 3.069 286 T HA 0.003 4.353 4.350 0.000 0.000 0.252 286 T C 1.663 176.274 174.700 -0.148 0.000 1.053 286 T CA 0.596 62.562 62.100 -0.224 0.000 0.964 286 T CB -0.441 68.151 68.868 -0.460 0.000 1.005 286 T HN 0.301 nan 8.240 nan 0.000 0.532 287 T N 2.094 116.595 114.554 -0.088 0.000 2.607 287 T HA -0.239 4.111 4.350 0.000 0.000 0.267 287 T C 2.196 176.899 174.700 0.004 0.000 1.049 287 T CA 2.514 64.605 62.100 -0.014 0.000 1.162 287 T CB -0.943 67.948 68.868 0.037 0.000 0.863 287 T HN 0.535 nan 8.240 nan 0.000 0.424 288 S N -0.497 115.182 115.700 -0.035 0.000 2.353 288 S HA -0.161 4.309 4.470 0.000 0.000 0.222 288 S C 2.582 177.167 174.600 -0.025 0.000 1.035 288 S CA 1.954 60.115 58.200 -0.065 0.000 1.025 288 S CB -1.335 61.730 63.200 -0.225 0.000 0.902 288 S HN 0.788 nan 8.310 nan 0.000 0.440 289 C N 1.387 120.651 119.300 -0.061 0.000 2.429 289 C HA 0.154 4.614 4.460 0.000 0.000 0.277 289 C C 2.870 177.903 174.990 0.072 0.000 1.262 289 C CA 1.040 60.051 59.018 -0.010 0.000 1.733 289 C CB -1.921 25.773 27.740 -0.076 0.000 2.010 289 C HN 0.716 nan 8.230 nan 0.000 0.483 290 G N 0.743 109.591 108.800 0.080 0.000 2.433 290 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 290 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 290 G C 1.493 176.487 174.900 0.155 0.000 1.186 290 G CA 1.158 46.331 45.100 0.121 0.000 0.779 290 G HN 0.592 nan 8.290 nan 0.000 0.543 291 N N 0.451 119.250 118.700 0.164 0.000 2.104 291 N HA -0.092 4.648 4.740 0.000 0.000 0.190 291 N C 2.388 177.977 175.510 0.132 0.000 1.024 291 N CA 1.721 54.903 53.050 0.221 0.000 0.853 291 N CB -0.790 37.743 38.487 0.077 0.000 1.008 291 N HN 0.284 nan 8.380 nan 0.000 0.424 292 T N 1.574 116.198 114.554 0.118 0.000 2.737 292 T HA 0.002 4.352 4.350 0.000 0.000 0.265 292 T C 2.150 176.948 174.700 0.163 0.000 1.038 292 T CA 0.656 62.844 62.100 0.146 0.000 1.144 292 T CB -0.339 68.681 68.868 0.253 0.000 0.866 292 T HN 0.121 nan 8.240 nan 0.000 0.434 293 L N 0.634 121.927 121.223 0.118 0.000 2.012 293 L HA -0.146 4.194 4.340 0.000 0.000 0.210 293 L C 2.966 179.935 176.870 0.165 0.000 1.073 293 L CA 1.320 56.211 54.840 0.085 0.000 0.748 293 L CB -1.017 41.055 42.059 0.023 0.000 0.891 293 L HN 0.285 nan 8.230 nan 0.000 0.431 294 T N -1.405 113.264 114.554 0.190 0.000 2.777 294 T HA -0.232 4.118 4.350 0.000 0.000 0.266 294 T C 2.001 176.896 174.700 0.325 0.000 1.040 294 T CA 1.484 63.720 62.100 0.226 0.000 1.141 294 T CB -0.407 68.612 68.868 0.253 0.000 0.868 294 T HN 0.493 nan 8.240 nan 0.000 0.444 295 C N 0.693 120.267 119.300 0.457 0.000 2.429 295 C HA -0.078 4.382 4.460 0.000 0.000 0.277 295 C C 2.393 177.555 174.990 0.287 0.000 1.262 295 C CA 0.520 59.818 59.018 0.467 0.000 1.733 295 C CB -1.442 26.443 27.740 0.241 0.000 2.010 295 C HN 0.672 nan 8.230 nan 0.000 0.483 296 Y N 0.873 121.245 120.300 0.119 0.000 2.242 296 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 296 Y C 2.131 178.046 175.900 0.024 0.000 1.137 296 Y CA 1.927 60.069 58.100 0.070 0.000 1.181 296 Y CB -0.422 38.070 38.460 0.052 0.000 0.989 296 Y HN 0.340 nan 8.280 nan 0.000 0.527 297 L N 0.870 122.174 121.223 0.136 0.000 2.027 297 L HA -0.135 4.205 4.340 0.000 0.000 0.206 297 L C 2.075 178.835 176.870 -0.183 0.000 1.074 297 L CA 1.894 56.686 54.840 -0.080 0.000 0.745 297 L CB -0.676 41.306 42.059 -0.128 0.000 0.898 297 L HN 0.095 nan 8.230 nan 0.000 0.433 298 K N -0.400 119.962 120.400 -0.064 0.000 2.001 298 K HA -0.028 4.292 4.320 0.000 0.000 0.208 298 K C 2.158 178.729 176.600 -0.049 0.000 1.048 298 K CA 1.317 57.557 56.287 -0.078 0.000 0.932 298 K CB -0.554 32.002 32.500 0.094 0.000 0.715 298 K HN 0.431 nan 8.250 nan 0.000 0.437 299 A N 1.286 124.092 122.820 -0.023 0.000 1.892 299 A HA -0.237 4.083 4.320 0.000 0.000 0.218 299 A C 2.258 179.839 177.584 -0.004 0.000 1.188 299 A CA 2.261 54.302 52.037 0.008 0.000 0.631 299 A CB -0.844 18.239 19.000 0.138 0.000 0.822 299 A HN 0.222 nan 8.150 nan 0.000 0.447 300 S N -0.311 115.283 115.700 -0.177 0.000 2.359 300 S HA -0.070 4.400 4.470 0.000 0.000 0.224 300 S C 2.327 176.867 174.600 -0.101 0.000 1.035 300 S CA 1.319 59.389 58.200 -0.217 0.000 1.018 300 S CB -0.554 62.363 63.200 -0.472 0.000 0.876 300 S HN 0.839 nan 8.310 nan 0.000 0.448 301 A N 1.751 124.509 122.820 -0.102 0.000 1.858 301 A HA 0.065 4.385 4.320 0.000 0.000 0.216 301 A C 2.388 179.998 177.584 0.042 0.000 1.190 301 A CA 1.803 53.836 52.037 -0.006 0.000 0.617 301 A CB -1.275 17.677 19.000 -0.079 0.000 0.827 301 A HN 0.540 nan 8.150 nan 0.000 0.443 302 A N -1.291 121.571 122.820 0.071 0.000 2.032 302 A HA -0.191 4.129 4.320 0.000 0.000 0.221 302 A C 2.228 179.806 177.584 -0.011 0.000 1.165 302 A CA 1.779 53.740 52.037 -0.126 0.000 0.645 302 A CB -1.183 17.399 19.000 -0.697 0.000 0.807 302 A HN 0.617 nan 8.150 nan 0.000 0.453 303 C N -1.251 118.120 119.300 0.118 0.000 2.466 303 C HA -0.004 4.456 4.460 0.000 0.000 0.278 303 C C 2.815 177.816 174.990 0.018 0.000 1.288 303 C CA 0.844 59.978 59.018 0.194 0.000 1.722 303 C CB -1.115 26.716 27.740 0.152 0.000 2.017 303 C HN 0.626 nan 8.230 nan 0.000 0.488 304 R N 1.273 121.710 120.500 -0.104 0.000 2.120 304 R HA -0.069 4.271 4.340 0.000 0.000 0.234 304 R C 2.062 178.072 176.300 -0.484 0.000 1.123 304 R CA 1.461 57.421 56.100 -0.233 0.000 0.975 304 R CB -0.448 29.739 30.300 -0.188 0.000 0.866 304 R HN 0.493 nan 8.270 nan 0.000 0.446 305 A N 0.198 122.664 122.820 -0.591 0.000 2.255 305 A HA 0.225 4.545 4.320 0.000 0.000 0.206 305 A C 1.165 178.677 177.584 -0.121 0.000 1.193 305 A CA 1.196 52.984 52.037 -0.415 0.000 0.794 305 A CB -0.136 18.728 19.000 -0.226 0.000 0.794 305 A HN 0.409 nan 8.150 nan 0.000 0.481 306 A N -0.869 121.912 122.820 -0.065 0.000 2.043 306 A HA 0.560 4.880 4.320 0.000 0.000 0.183 306 A C -0.399 177.197 177.584 0.021 0.000 1.568 306 A CA -0.380 51.665 52.037 0.014 0.000 1.796 306 A CB -0.121 18.930 19.000 0.085 0.000 1.908 306 A HN 0.077 nan 8.150 nan 0.000 0.851 307 K N 0.867 121.296 120.400 0.048 0.000 2.539 307 K HA 0.040 4.360 4.320 0.000 0.000 0.271 307 K C -0.001 176.613 176.600 0.024 0.000 1.004 307 K CA 0.860 57.170 56.287 0.039 0.000 1.117 307 K CB -0.436 32.096 32.500 0.053 0.000 0.815 307 K HN 0.614 nan 8.250 nan 0.000 0.481 308 L N 0.331 121.566 121.223 0.020 0.000 3.110 308 L HA 0.244 4.584 4.340 0.000 0.000 0.266 308 L C 0.334 177.210 176.870 0.011 0.000 1.257 308 L CA -0.201 54.649 54.840 0.017 0.000 1.038 308 L CB -0.371 41.698 42.059 0.017 0.000 1.395 308 L HN 0.513 nan 8.230 nan 0.000 0.566 309 Q N -0.551 119.256 119.800 0.011 0.000 2.823 309 Q HA 0.476 4.816 4.340 0.000 0.000 0.230 309 Q C -1.167 174.831 176.000 -0.004 0.000 1.026 309 Q CA -0.765 55.038 55.803 -0.000 0.000 0.940 309 Q CB 0.613 29.349 28.738 -0.004 0.000 1.382 309 Q HN 0.224 nan 8.270 nan 0.000 0.502 310 D N 0.560 120.949 120.400 -0.019 0.000 2.540 310 D HA 0.292 4.932 4.640 0.000 0.000 0.251 310 D C -0.835 175.447 176.300 -0.031 0.000 1.159 310 D CA -0.309 53.678 54.000 -0.022 0.000 0.974 310 D CB 0.229 41.008 40.800 -0.034 0.000 0.996 310 D HN 0.345 nan 8.370 nan 0.000 0.512 311 C N 1.330 120.622 119.300 -0.014 0.000 2.662 311 C HA 0.405 4.866 4.460 0.000 0.000 0.420 311 C C 0.768 175.751 174.990 -0.012 0.000 1.314 311 C CA 0.009 59.014 59.018 -0.021 0.000 1.963 311 C CB -0.040 27.700 27.740 -0.001 0.000 2.686 311 C HN 0.498 nan 8.230 nan 0.000 0.609 312 T N 5.140 119.676 114.554 -0.030 0.000 2.949 312 T HA 0.480 4.830 4.350 0.000 0.000 0.300 312 T C -0.431 174.280 174.700 0.018 0.000 0.988 312 T CA -0.302 61.810 62.100 0.021 0.000 0.993 312 T CB 0.823 69.673 68.868 -0.030 0.000 0.984 312 T HN 0.712 nan 8.240 nan 0.000 0.442 313 M N 2.430 122.083 119.600 0.088 0.000 2.578 313 M HA 0.868 5.348 4.480 0.000 0.000 0.321 313 M C -1.479 174.931 176.300 0.184 0.000 1.182 313 M CA -1.331 54.010 55.300 0.069 0.000 0.965 313 M CB 1.661 34.280 32.600 0.032 0.000 1.694 313 M HN 0.333 nan 8.290 nan 0.000 0.461 314 L N 2.628 123.922 121.223 0.120 0.000 2.376 314 L HA 0.743 5.083 4.340 0.000 0.000 0.275 314 L C -1.513 175.378 176.870 0.034 0.000 0.987 314 L CA -0.482 54.426 54.840 0.114 0.000 0.828 314 L CB 2.094 44.221 42.059 0.114 0.000 1.249 314 L HN 0.695 nan 8.230 nan 0.000 0.409 315 V N 3.962 123.888 119.914 0.020 0.000 2.588 315 V HA 0.580 4.700 4.120 0.000 0.000 0.304 315 V C -0.689 175.299 176.094 -0.175 0.000 1.042 315 V CA -0.660 61.638 62.300 -0.004 0.000 0.877 315 V CB 1.938 33.853 31.823 0.153 0.000 0.996 315 V HN 0.775 nan 8.190 nan 0.000 0.425 316 N N 3.398 121.959 118.700 -0.231 0.000 2.762 316 N HA 0.590 5.330 4.740 0.000 0.000 0.252 316 N C 0.564 176.020 175.510 -0.089 0.000 1.269 316 N CA 0.602 53.385 53.050 -0.445 0.000 0.799 316 N CB 1.609 39.685 38.487 -0.686 0.000 1.173 316 N HN 1.138 nan 8.380 nan 0.000 0.516 317 G N 2.054 110.889 108.800 0.060 0.000 2.565 317 G HA2 -0.392 3.568 3.960 0.000 0.000 0.295 317 G HA3 -0.392 3.568 3.960 0.000 0.000 0.295 317 G C 0.515 175.226 174.900 -0.316 0.000 1.165 317 G CA 0.673 45.752 45.100 -0.036 0.000 0.977 317 G HN 0.568 nan 8.290 nan 0.000 0.546 318 D N 1.512 121.630 120.400 -0.471 0.000 2.340 318 D HA 0.184 4.824 4.640 0.000 0.000 0.220 318 D C 0.505 176.676 176.300 -0.215 0.000 1.039 318 D CA 0.861 54.410 54.000 -0.752 0.000 0.866 318 D CB -0.071 40.309 40.800 -0.700 0.000 0.913 318 D HN 0.486 nan 8.370 nan 0.000 0.523 319 D N 0.043 120.373 120.400 -0.116 0.000 2.249 319 D HA 0.407 5.047 4.640 0.000 0.000 0.246 319 D C -1.089 175.207 176.300 -0.006 0.000 1.114 319 D CA -0.584 53.399 54.000 -0.029 0.000 0.854 319 D CB 0.856 41.629 40.800 -0.045 0.000 1.132 319 D HN 0.039 nan 8.370 nan 0.000 0.461 320 L N 4.715 125.975 121.223 0.060 0.000 2.422 320 L HA 0.761 5.101 4.340 0.000 0.000 0.264 320 L C -1.974 174.897 176.870 0.002 0.000 0.984 320 L CA -0.886 53.991 54.840 0.062 0.000 0.819 320 L CB 2.033 44.191 42.059 0.166 0.000 1.330 320 L HN 0.263 nan 8.230 nan 0.000 0.410 321 V N 5.661 125.524 119.914 -0.085 0.000 2.777 321 V HA 0.791 4.911 4.120 0.000 0.000 0.306 321 V C -1.814 174.102 176.094 -0.297 0.000 1.112 321 V CA -0.065 62.114 62.300 -0.202 0.000 0.917 321 V CB 2.213 33.964 31.823 -0.120 0.000 1.018 321 V HN 0.998 nan 8.190 nan 0.000 0.426 322 V N 7.309 126.855 119.914 -0.615 0.000 2.735 322 V HA 0.767 4.887 4.120 0.000 0.000 0.310 322 V C -1.048 174.788 176.094 -0.431 0.000 1.061 322 V CA -0.477 61.495 62.300 -0.547 0.000 0.913 322 V CB 1.941 33.324 31.823 -0.734 0.000 1.005 322 V HN 0.834 nan 8.190 nan 0.000 0.428 323 I N 6.730 127.174 120.570 -0.210 0.000 2.447 323 I HA 0.686 4.856 4.170 0.000 0.000 0.287 323 I C 0.093 176.129 176.117 -0.135 0.000 1.023 323 I CA -0.371 60.861 61.300 -0.113 0.000 1.083 323 I CB 1.608 39.588 38.000 -0.034 0.000 1.245 323 I HN 1.097 nan 8.210 nan 0.000 0.434 324 C N 2.683 121.907 119.300 -0.127 0.000 3.295 324 C HA 0.603 5.063 4.460 0.000 0.000 0.370 324 C C -0.631 174.278 174.990 -0.135 0.000 1.974 324 C CA -0.809 58.147 59.018 -0.103 0.000 1.282 324 C CB 1.820 29.542 27.740 -0.030 0.000 2.380 324 C HN 0.605 nan 8.230 nan 0.000 0.443 325 E N 1.876 122.024 120.200 -0.087 0.000 2.200 325 E HA 0.349 4.699 4.350 0.000 0.000 0.283 325 E C -0.041 176.539 176.600 -0.033 0.000 1.015 325 E CA 0.434 56.783 56.400 -0.084 0.000 0.819 325 E CB 1.755 31.418 29.700 -0.062 0.000 1.081 325 E HN 0.711 nan 8.360 nan 0.000 0.397 326 S N 1.748 117.439 115.700 -0.015 0.000 2.579 326 S HA 0.290 4.760 4.470 0.000 0.000 0.275 326 S C 0.465 175.084 174.600 0.032 0.000 1.345 326 S CA 0.220 58.459 58.200 0.064 0.000 1.031 326 S CB 0.639 63.930 63.200 0.152 0.000 0.892 326 S HN 0.529 nan 8.310 nan 0.000 0.529 327 A N 2.750 125.597 122.820 0.044 0.000 2.589 327 A HA 0.670 4.990 4.320 0.000 0.000 0.283 327 A C 0.779 178.373 177.584 0.018 0.000 1.187 327 A CA 0.239 52.288 52.037 0.020 0.000 0.957 327 A CB -0.630 18.380 19.000 0.018 0.000 1.175 327 A HN 1.937 nan 8.150 nan 0.000 0.532 328 G N -1.659 107.157 108.800 0.027 0.000 2.576 328 G HA2 0.050 4.010 3.960 0.000 0.000 0.686 328 G HA3 0.050 4.010 3.960 0.000 0.000 0.686 328 G C 0.362 175.277 174.900 0.025 0.000 1.242 328 G CA -0.161 44.938 45.100 -0.002 0.000 0.819 328 G HN 0.309 nan 8.290 nan 0.000 0.655 329 T N 0.248 114.787 114.554 -0.024 0.000 2.607 329 T HA -0.209 4.141 4.350 0.000 0.000 0.267 329 T C 2.341 177.070 174.700 0.048 0.000 1.049 329 T CA 2.408 64.516 62.100 0.014 0.000 1.162 329 T CB -0.299 68.538 68.868 -0.051 0.000 0.863 329 T HN 0.611 nan 8.240 nan 0.000 0.424 330 Q N 0.058 119.869 119.800 0.018 0.000 2.224 330 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 330 Q C 2.321 178.333 176.000 0.019 0.000 0.970 330 Q CA 0.919 56.733 55.803 0.018 0.000 0.865 330 Q CB 0.128 28.869 28.738 0.006 0.000 0.922 330 Q HN 0.542 nan 8.270 nan 0.000 0.445 331 E N 0.180 120.393 120.200 0.021 0.000 2.112 331 E HA -0.145 4.205 4.350 0.000 0.000 0.190 331 E C 1.171 177.785 176.600 0.024 0.000 0.979 331 E CA 0.852 57.263 56.400 0.018 0.000 0.814 331 E CB -0.203 29.506 29.700 0.015 0.000 0.762 331 E HN 0.385 nan 8.360 nan 0.000 0.460 332 D N 1.785 122.214 120.400 0.048 0.000 2.097 332 D HA -0.053 4.587 4.640 0.000 0.000 0.197 332 D C 1.982 178.279 176.300 -0.004 0.000 0.984 332 D CA 1.799 55.825 54.000 0.044 0.000 0.826 332 D CB -0.359 40.522 40.800 0.136 0.000 0.973 332 D HN 0.216 nan 8.370 nan 0.000 0.460 333 A N 1.052 123.883 122.820 0.019 0.000 1.940 333 A HA -0.121 4.199 4.320 0.000 0.000 0.219 333 A C 2.291 179.861 177.584 -0.024 0.000 1.176 333 A CA 2.352 54.383 52.037 -0.009 0.000 0.631 333 A CB -0.674 18.336 19.000 0.017 0.000 0.814 333 A HN 0.249 nan 8.150 nan 0.000 0.446 334 A N -0.699 122.115 122.820 -0.009 0.000 1.873 334 A HA -0.049 4.271 4.320 0.000 0.000 0.215 334 A C 2.439 180.015 177.584 -0.013 0.000 1.186 334 A CA 1.962 53.995 52.037 -0.007 0.000 0.616 334 A CB -0.950 18.051 19.000 0.001 0.000 0.823 334 A HN 0.451 nan 8.150 nan 0.000 0.442 335 S N -0.336 115.353 115.700 -0.019 0.000 2.374 335 S HA -0.162 4.308 4.470 0.000 0.000 0.227 335 S C 1.751 176.330 174.600 -0.035 0.000 1.037 335 S CA 1.653 59.842 58.200 -0.018 0.000 1.024 335 S CB -0.385 62.802 63.200 -0.021 0.000 0.861 335 S HN 0.374 nan 8.310 nan 0.000 0.456 336 L N 1.181 122.324 121.223 -0.134 0.000 2.141 336 L HA 0.055 4.395 4.340 0.000 0.000 0.209 336 L C 2.451 179.318 176.870 -0.005 0.000 1.094 336 L CA 1.336 56.049 54.840 -0.211 0.000 0.763 336 L CB -0.388 41.440 42.059 -0.384 0.000 0.908 336 L HN 0.160 nan 8.230 nan 0.000 0.437 337 R N -1.165 119.331 120.500 -0.007 0.000 2.070 337 R HA -0.119 4.221 4.340 0.000 0.000 0.233 337 R C 2.176 178.497 176.300 0.035 0.000 1.137 337 R CA 1.580 57.691 56.100 0.019 0.000 0.945 337 R CB -0.557 29.745 30.300 0.002 0.000 0.845 337 R HN 0.194 nan 8.270 nan 0.000 0.430 338 V N 0.947 120.878 119.914 0.028 0.000 2.287 338 V HA -0.279 3.841 4.120 0.000 0.000 0.248 338 V C 2.028 178.134 176.094 0.021 0.000 1.053 338 V CA 1.946 64.254 62.300 0.014 0.000 1.027 338 V CB -0.650 31.182 31.823 0.015 0.000 0.646 338 V HN 0.245 nan 8.190 nan 0.000 0.447 339 F N 1.428 121.332 119.950 -0.077 0.000 2.087 339 F HA -0.299 4.228 4.527 0.000 0.000 0.299 339 F C 2.459 178.218 175.800 -0.067 0.000 1.100 339 F CA 2.538 60.492 58.000 -0.076 0.000 1.226 339 F CB -0.604 38.334 39.000 -0.103 0.000 0.983 339 F HN 0.130 nan 8.300 nan 0.000 0.479 340 T N -0.408 114.253 114.554 0.178 0.000 2.788 340 T HA -0.197 4.153 4.350 0.000 0.000 0.268 340 T C 1.750 176.446 174.700 -0.006 0.000 1.044 340 T CA 1.640 63.855 62.100 0.190 0.000 1.139 340 T CB -0.322 68.709 68.868 0.272 0.000 0.867 340 T HN 0.371 nan 8.240 nan 0.000 0.454 341 E N 0.653 120.824 120.200 -0.047 0.000 2.077 341 E HA -0.070 4.280 4.350 0.000 0.000 0.193 341 E C 2.470 178.937 176.600 -0.221 0.000 0.989 341 E CA 0.979 57.320 56.400 -0.099 0.000 0.800 341 E CB -0.185 29.471 29.700 -0.074 0.000 0.746 341 E HN 0.468 nan 8.360 nan 0.000 0.452 342 A N 0.835 123.475 122.820 -0.300 0.000 1.877 342 A HA -0.209 4.111 4.320 0.000 0.000 0.216 342 A C 2.145 179.277 177.584 -0.752 0.000 1.186 342 A CA 1.396 53.118 52.037 -0.525 0.000 0.620 342 A CB -0.369 18.383 19.000 -0.413 0.000 0.822 342 A HN 0.163 nan 8.150 nan 0.000 0.443 343 M N -0.504 118.779 119.600 -0.528 0.000 2.086 343 M HA -0.120 4.360 4.480 0.000 0.000 0.261 343 M C 2.253 178.446 176.300 -0.180 0.000 1.067 343 M CA 2.088 57.183 55.300 -0.341 0.000 1.116 343 M CB -1.887 30.416 32.600 -0.495 0.000 1.348 343 M HN 0.449 nan 8.290 nan 0.000 0.407 344 T N -0.198 114.277 114.554 -0.132 0.000 2.720 344 T HA -0.174 4.176 4.350 0.000 0.000 0.268 344 T C 1.962 176.588 174.700 -0.123 0.000 1.037 344 T CA 1.379 63.441 62.100 -0.064 0.000 1.144 344 T CB -0.273 68.568 68.868 -0.044 0.000 0.864 344 T HN 0.322 nan 8.240 nan 0.000 0.444 345 R N -0.314 120.030 120.500 -0.261 0.000 2.152 345 R HA -0.021 4.319 4.340 0.000 0.000 0.232 345 R C 1.485 177.668 176.300 -0.195 0.000 1.117 345 R CA 1.195 57.131 56.100 -0.272 0.000 0.981 345 R CB -0.182 29.879 30.300 -0.398 0.000 0.870 345 R HN 0.574 nan 8.270 nan 0.000 0.451 346 Y N -1.071 119.180 120.300 -0.081 0.000 2.471 346 Y HA 0.094 4.644 4.550 0.000 0.000 0.286 346 Y C 0.736 176.592 175.900 -0.073 0.000 1.188 346 Y CA -0.189 57.855 58.100 -0.093 0.000 1.286 346 Y CB 0.582 39.008 38.460 -0.057 0.000 1.072 346 Y HN -0.028 nan 8.280 nan 0.000 0.517 347 S N 0.615 116.352 115.700 0.062 0.000 4.044 347 S HA -0.139 4.331 4.470 0.000 0.000 0.371 347 S C -0.208 174.407 174.600 0.025 0.000 0.977 347 S CA 0.338 58.562 58.200 0.040 0.000 1.092 347 S CB -1.365 61.851 63.200 0.027 0.000 0.845 347 S HN 0.634 nan 8.310 nan 0.000 0.496 348 A N 1.696 124.548 122.820 0.054 0.000 3.448 348 A HA 0.547 4.867 4.320 0.000 0.000 0.232 348 A C -2.449 175.257 177.584 0.203 0.000 1.018 348 A CA -0.548 51.547 52.037 0.097 0.000 0.996 348 A CB 0.884 19.952 19.000 0.113 0.000 1.283 348 A HN 0.427 nan 8.150 nan 0.000 0.586 349 P HA 0.299 nan 4.420 nan 0.000 0.274 349 P C -2.875 174.517 177.300 0.153 0.000 1.231 349 P CA -1.025 62.155 63.100 0.133 0.000 0.790 349 P CB 0.772 32.479 31.700 0.012 0.000 0.951 350 P HA 0.098 nan 4.420 nan 0.000 0.277 350 P C 0.564 177.802 177.300 -0.104 0.000 1.240 350 P CA 0.044 63.045 63.100 -0.166 0.000 0.798 350 P CB 0.993 32.536 31.700 -0.262 0.000 0.979 351 G N 1.717 110.443 108.800 -0.123 0.000 2.664 351 G HA2 0.039 3.999 3.960 0.000 0.000 0.216 351 G HA3 0.039 3.999 3.960 0.000 0.000 0.216 351 G C -0.040 174.813 174.900 -0.078 0.000 1.243 351 G CA 0.102 45.162 45.100 -0.067 0.000 0.859 351 G HN 0.495 nan 8.290 nan 0.000 0.574 352 D N 1.464 121.807 120.400 -0.094 0.000 2.175 352 D HA 0.374 5.014 4.640 0.000 0.000 0.248 352 D C -2.655 173.578 176.300 -0.113 0.000 1.047 352 D CA -1.181 52.772 54.000 -0.077 0.000 0.883 352 D CB 1.828 42.595 40.800 -0.055 0.000 1.180 352 D HN -0.011 nan 8.370 nan 0.000 0.438 353 P HA 0.147 nan 4.420 nan 0.000 0.271 353 P C -2.238 175.032 177.300 -0.050 0.000 1.220 353 P CA -0.898 62.168 63.100 -0.057 0.000 0.768 353 P CB -0.050 31.634 31.700 -0.026 0.000 0.848 354 P HA 0.039 nan 4.420 nan 0.000 0.269 354 P C -0.784 176.490 177.300 -0.044 0.000 1.209 354 P CA 0.147 63.248 63.100 0.001 0.000 0.776 354 P CB 0.801 32.562 31.700 0.101 0.000 0.876 355 Q N 2.759 122.549 119.800 -0.017 0.000 2.330 355 Q HA 0.368 4.708 4.340 0.000 0.000 0.269 355 Q C -2.391 173.587 176.000 -0.035 0.000 1.022 355 Q CA -2.405 53.382 55.803 -0.028 0.000 0.796 355 Q CB 2.011 30.748 28.738 -0.002 0.000 1.271 355 Q HN 0.334 nan 8.270 nan 0.000 0.450 356 P HA 0.047 nan 4.420 nan 0.000 0.267 356 P C -0.905 176.263 177.300 -0.219 0.000 1.205 356 P CA 0.078 63.081 63.100 -0.160 0.000 0.765 356 P CB 1.091 32.715 31.700 -0.128 0.000 0.828 357 E N 2.043 122.061 120.200 -0.303 0.000 2.238 357 E HA 0.386 4.736 4.350 0.000 0.000 0.267 357 E C -1.065 175.314 176.600 -0.368 0.000 0.887 357 E CA -0.613 55.661 56.400 -0.210 0.000 0.769 357 E CB 0.987 30.649 29.700 -0.063 0.000 1.187 357 E HN 0.328 nan 8.360 nan 0.000 0.416 358 Y N 1.081 121.506 120.300 0.209 0.000 2.698 358 Y HA 0.355 4.905 4.550 0.000 0.000 0.261 358 Y C -0.375 175.721 175.900 0.326 0.000 1.104 358 Y CA -0.559 57.743 58.100 0.337 0.000 1.145 358 Y CB 1.125 39.700 38.460 0.191 0.000 1.191 358 Y HN 0.256 nan 8.280 nan 0.000 0.564 359 D N 0.623 121.110 120.400 0.145 0.000 2.478 359 D HA 0.090 4.730 4.640 0.000 0.000 0.240 359 D C 0.468 176.451 176.300 -0.528 0.000 1.364 359 D CA -0.269 53.667 54.000 -0.106 0.000 0.987 359 D CB 1.529 42.320 40.800 -0.015 0.000 1.328 359 D HN 0.187 nan 8.370 nan 0.000 0.584 360 L N 4.234 124.734 121.223 -1.205 0.000 2.051 360 L HA -0.126 4.214 4.340 0.000 0.000 0.214 360 L C 1.918 178.459 176.870 -0.549 0.000 1.076 360 L CA 2.240 56.365 54.840 -1.192 0.000 0.758 360 L CB -0.384 40.807 42.059 -1.448 0.000 0.890 360 L HN 0.622 nan 8.230 nan 0.000 0.433 361 E N -1.259 118.713 120.200 -0.381 0.000 2.333 361 E HA -0.222 4.128 4.350 0.000 0.000 0.198 361 E C 1.718 178.221 176.600 -0.162 0.000 1.007 361 E CA 0.828 57.100 56.400 -0.213 0.000 0.845 361 E CB -0.044 29.580 29.700 -0.126 0.000 0.766 361 E HN 0.447 nan 8.360 nan 0.000 0.507 362 L N 0.698 121.819 121.223 -0.170 0.000 2.558 362 L HA 0.228 4.568 4.340 0.000 0.000 0.225 362 L C 0.432 177.238 176.870 -0.106 0.000 1.128 362 L CA 0.455 55.232 54.840 -0.105 0.000 0.868 362 L CB 0.147 42.167 42.059 -0.067 0.000 1.006 362 L HN 0.155 nan 8.230 nan 0.000 0.454 363 I N -0.527 119.948 120.570 -0.157 0.000 2.396 363 I HA 0.189 4.359 4.170 0.000 0.000 0.292 363 I C 0.394 176.454 176.117 -0.095 0.000 0.999 363 I CA -0.157 61.071 61.300 -0.120 0.000 1.310 363 I CB 1.433 39.341 38.000 -0.153 0.000 1.404 363 I HN 0.006 nan 8.210 nan 0.000 0.496 364 T N 4.165 118.686 114.554 -0.055 0.000 2.847 364 T HA 0.555 4.905 4.350 0.000 0.000 0.291 364 T C -0.599 174.091 174.700 -0.018 0.000 0.998 364 T CA -0.556 61.522 62.100 -0.036 0.000 0.967 364 T CB 0.858 69.711 68.868 -0.024 0.000 0.954 364 T HN 0.666 nan 8.240 nan 0.000 0.441 365 S N 2.618 118.307 115.700 -0.018 0.000 2.538 365 S HA 0.546 5.016 4.470 0.000 0.000 0.288 365 S C 0.301 174.906 174.600 0.008 0.000 1.108 365 S CA -0.653 57.541 58.200 -0.009 0.000 0.971 365 S CB 0.551 63.731 63.200 -0.033 0.000 1.041 365 S HN 1.337 nan 8.310 nan 0.000 0.483 366 C N 1.877 121.188 119.300 0.019 0.000 4.454 366 C HA -0.156 4.304 4.460 0.000 0.000 0.301 366 C C 1.145 176.189 174.990 0.089 0.000 1.366 366 C CA 0.447 59.494 59.018 0.049 0.000 2.016 366 C CB -3.381 24.380 27.740 0.035 0.000 1.253 366 C HN 1.687 nan 8.230 nan 0.000 0.770 367 S N -1.484 114.256 115.700 0.067 0.000 3.477 367 S HA -0.188 4.282 4.470 0.000 0.000 0.357 367 S C 0.213 174.857 174.600 0.074 0.000 1.083 367 S CA 1.175 59.412 58.200 0.062 0.000 1.042 367 S CB -0.946 62.299 63.200 0.075 0.000 0.911 367 S HN 1.094 nan 8.310 nan 0.000 0.490 368 S N 1.609 117.353 115.700 0.073 0.000 2.595 368 S HA 0.769 5.239 4.470 0.000 0.000 0.281 368 S C -0.442 174.169 174.600 0.017 0.000 1.117 368 S CA -0.997 57.257 58.200 0.090 0.000 0.873 368 S CB 1.849 65.164 63.200 0.191 0.000 1.108 368 S HN 0.616 nan 8.310 nan 0.000 0.477 369 N N -0.508 118.187 118.700 -0.008 0.000 2.416 369 N HA 0.489 5.229 4.740 0.000 0.000 0.276 369 N C -1.546 173.892 175.510 -0.120 0.000 1.261 369 N CA -0.580 52.426 53.050 -0.074 0.000 0.790 369 N CB 1.182 39.620 38.487 -0.083 0.000 1.554 369 N HN 0.336 nan 8.380 nan 0.000 0.481 370 V N 0.465 120.283 119.914 -0.161 0.000 2.649 370 V HA 0.450 4.570 4.120 0.000 0.000 0.292 370 V C 0.379 176.355 176.094 -0.197 0.000 1.055 370 V CA -0.056 62.130 62.300 -0.189 0.000 1.023 370 V CB 1.063 32.767 31.823 -0.198 0.000 0.992 370 V HN 0.846 nan 8.190 nan 0.000 0.480 371 S N 2.852 118.374 115.700 -0.295 0.000 2.618 371 S HA 0.787 5.257 4.470 0.000 0.000 0.277 371 S C -1.162 173.396 174.600 -0.070 0.000 1.138 371 S CA -0.522 57.548 58.200 -0.216 0.000 0.844 371 S CB 2.037 65.054 63.200 -0.304 0.000 1.127 371 S HN 0.425 nan 8.310 nan 0.000 0.474 372 V N 1.940 121.878 119.914 0.040 0.000 2.581 372 V HA 0.971 5.092 4.120 0.000 0.000 0.303 372 V C 0.409 176.485 176.094 -0.030 0.000 1.041 372 V CA -0.198 62.055 62.300 -0.079 0.000 0.907 372 V CB 0.952 32.613 31.823 -0.270 0.000 0.994 372 V HN 1.125 nan 8.190 nan 0.000 0.442 373 A N 2.848 125.512 122.820 -0.260 0.000 2.533 373 A HA 0.924 5.244 4.320 0.000 0.000 0.293 373 A C -1.506 175.678 177.584 -0.667 0.000 1.228 373 A CA -0.590 51.170 52.037 -0.461 0.000 0.689 373 A CB 1.627 20.167 19.000 -0.768 0.000 1.303 373 A HN 0.911 nan 8.150 nan 0.000 0.444 374 H N 0.178 118.890 119.070 -0.596 0.000 2.690 374 H HA 0.497 5.053 4.556 0.000 0.000 0.368 374 H C -0.844 174.199 175.328 -0.476 0.000 1.150 374 H CA -0.321 55.409 56.048 -0.531 0.000 1.174 374 H CB 1.498 30.893 29.762 -0.612 0.000 1.684 374 H HN 0.784 nan 8.280 nan 0.000 0.538 375 D N 1.073 121.410 120.400 -0.106 0.000 2.437 375 D HA 0.217 4.857 4.640 0.000 0.000 0.259 375 D C 1.091 177.486 176.300 0.159 0.000 1.118 375 D CA -0.318 53.684 54.000 0.003 0.000 1.017 375 D CB 1.250 42.041 40.800 -0.016 0.000 1.120 375 D HN 0.562 nan 8.370 nan 0.000 0.541 376 A N 0.759 123.667 122.820 0.145 0.000 1.971 376 A HA -0.243 4.077 4.320 0.000 0.000 0.222 376 A C 1.993 179.636 177.584 0.098 0.000 1.182 376 A CA 2.789 54.896 52.037 0.117 0.000 0.649 376 A CB -1.105 17.931 19.000 0.060 0.000 0.818 376 A HN 0.691 nan 8.150 nan 0.000 0.458 377 S N -1.915 113.832 115.700 0.079 0.000 2.701 377 S HA 0.386 4.856 4.470 0.000 0.000 0.220 377 S C 1.426 176.070 174.600 0.073 0.000 0.954 377 S CA 0.967 59.202 58.200 0.058 0.000 0.936 377 S CB -0.478 62.745 63.200 0.039 0.000 0.777 377 S HN 1.998 nan 8.310 nan 0.000 0.518 378 G N 1.197 110.072 108.800 0.125 0.000 2.234 378 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 378 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 378 G C 0.112 175.102 174.900 0.150 0.000 0.987 378 G CA 0.418 45.592 45.100 0.123 0.000 0.625 378 G HN 0.761 nan 8.290 nan 0.000 0.532 379 K N 0.853 121.302 120.400 0.083 0.000 2.440 379 K HA 0.365 4.685 4.320 0.000 0.000 0.270 379 K C 0.792 177.348 176.600 -0.073 0.000 0.980 379 K CA -0.352 55.953 56.287 0.030 0.000 0.953 379 K CB 0.241 32.738 32.500 -0.004 0.000 0.925 379 K HN 0.315 nan 8.250 nan 0.000 0.497 380 R N 1.765 122.149 120.500 -0.194 0.000 2.390 380 R HA 0.260 4.601 4.340 0.000 0.000 0.291 380 R C -1.124 174.906 176.300 -0.450 0.000 1.070 380 R CA -0.426 55.354 56.100 -0.533 0.000 1.014 380 R CB 0.995 31.009 30.300 -0.478 0.000 1.007 380 R HN 0.302 nan 8.270 nan 0.000 0.466 381 V N 4.801 124.392 119.914 -0.539 0.000 2.623 381 V HA 0.284 4.404 4.120 0.000 0.000 0.304 381 V C -1.143 174.758 176.094 -0.320 0.000 1.054 381 V CA -0.877 61.217 62.300 -0.342 0.000 0.882 381 V CB 1.581 33.278 31.823 -0.210 0.000 1.002 381 V HN 0.638 nan 8.190 nan 0.000 0.424 382 Y N 4.907 125.204 120.300 -0.005 0.000 2.320 382 Y HA 0.720 5.271 4.550 0.000 0.000 0.324 382 Y C -0.015 175.973 175.900 0.147 0.000 1.190 382 Y CA -0.285 57.837 58.100 0.037 0.000 1.215 382 Y CB 1.342 39.772 38.460 -0.049 0.000 1.221 382 Y HN 0.734 nan 8.280 nan 0.000 0.486 383 Y N -0.963 119.404 120.300 0.112 0.000 2.656 383 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 383 Y C -2.107 173.853 175.900 0.101 0.000 1.179 383 Y CA -2.041 56.106 58.100 0.079 0.000 1.050 383 Y CB 0.712 39.199 38.460 0.044 0.000 1.308 383 Y HN 0.487 nan 8.280 nan 0.000 0.456 384 L N 2.855 124.087 121.223 0.014 0.000 2.281 384 L HA 0.481 4.821 4.340 0.000 0.000 0.285 384 L C 0.119 177.080 176.870 0.152 0.000 1.074 384 L CA -0.027 54.816 54.840 0.005 0.000 0.817 384 L CB 1.488 43.609 42.059 0.103 0.000 1.168 384 L HN 1.038 nan 8.230 nan 0.000 0.434 385 T N 4.673 119.237 114.554 0.018 0.000 2.841 385 T HA 0.618 4.968 4.350 0.000 0.000 0.276 385 T C -0.579 174.198 174.700 0.128 0.000 1.003 385 T CA -0.493 61.710 62.100 0.172 0.000 0.995 385 T CB 1.934 70.878 68.868 0.127 0.000 1.260 385 T HN 0.623 nan 8.240 nan 0.000 0.581 386 R N 0.312 120.849 120.500 0.062 0.000 2.752 386 R HA 0.271 4.611 4.340 0.000 0.000 0.271 386 R C -1.826 174.301 176.300 -0.288 0.000 1.026 386 R CA -0.659 55.353 56.100 -0.146 0.000 0.901 386 R CB 1.609 31.652 30.300 -0.428 0.000 1.243 386 R HN 0.734 nan 8.270 nan 0.000 0.463 387 D N 3.172 123.391 120.400 -0.302 0.000 2.336 387 D HA 0.102 4.742 4.640 0.000 0.000 0.249 387 D C -1.478 174.474 176.300 -0.581 0.000 1.213 387 D CA -1.652 52.138 54.000 -0.351 0.000 0.870 387 D CB 1.476 42.157 40.800 -0.200 0.000 1.076 387 D HN 0.232 nan 8.370 nan 0.000 0.483 388 P HA -0.136 nan 4.420 nan 0.000 0.226 388 P C 1.155 178.118 177.300 -0.561 0.000 1.146 388 P CA 0.609 63.040 63.100 -1.115 0.000 0.773 388 P CB 0.269 31.251 31.700 -1.196 0.000 0.772 389 T N 0.336 114.677 114.554 -0.355 0.000 2.570 389 T HA -0.158 4.192 4.350 0.000 0.000 0.266 389 T C 1.869 176.474 174.700 -0.158 0.000 1.071 389 T CA 2.630 64.613 62.100 -0.196 0.000 1.172 389 T CB -1.328 67.471 68.868 -0.115 0.000 0.864 389 T HN 0.229 nan 8.240 nan 0.000 0.421 390 T N 2.282 116.746 114.554 -0.150 0.000 2.788 390 T HA -0.052 4.298 4.350 0.000 0.000 0.268 390 T C -0.623 173.989 174.700 -0.147 0.000 1.044 390 T CA 1.190 63.206 62.100 -0.138 0.000 1.139 390 T CB -1.193 67.604 68.868 -0.118 0.000 0.867 390 T HN 0.359 nan 8.240 nan 0.000 0.454 391 P HA 0.033 nan 4.420 nan 0.000 0.216 391 P C 1.576 178.860 177.300 -0.027 0.000 1.153 391 P CA 0.815 63.869 63.100 -0.078 0.000 0.848 391 P CB -0.174 31.452 31.700 -0.124 0.000 0.787 392 L N -1.171 119.993 121.223 -0.097 0.000 2.046 392 L HA -0.167 4.173 4.340 0.000 0.000 0.208 392 L C 2.469 179.334 176.870 -0.009 0.000 1.077 392 L CA 1.552 56.364 54.840 -0.048 0.000 0.747 392 L CB -1.252 40.749 42.059 -0.096 0.000 0.896 392 L HN -0.041 nan 8.230 nan 0.000 0.432 393 A N 0.518 123.319 122.820 -0.033 0.000 1.865 393 A HA -0.225 4.095 4.320 0.000 0.000 0.217 393 A C 2.357 179.962 177.584 0.035 0.000 1.191 393 A CA 1.669 53.704 52.037 -0.004 0.000 0.623 393 A CB -0.531 18.432 19.000 -0.060 0.000 0.826 393 A HN 0.353 nan 8.150 nan 0.000 0.444 394 R N -0.557 119.932 120.500 -0.018 0.000 2.189 394 R HA 0.022 4.362 4.340 0.000 0.000 0.223 394 R C 2.311 178.715 176.300 0.174 0.000 1.092 394 R CA 0.895 57.006 56.100 0.018 0.000 0.989 394 R CB -0.393 29.854 30.300 -0.088 0.000 0.876 394 R HN 0.531 nan 8.270 nan 0.000 0.457 395 A N 1.534 124.468 122.820 0.190 0.000 1.897 395 A HA -0.012 4.308 4.320 0.000 0.000 0.215 395 A C 2.407 180.132 177.584 0.236 0.000 1.181 395 A CA 1.355 53.591 52.037 0.333 0.000 0.620 395 A CB -0.461 18.715 19.000 0.293 0.000 0.821 395 A HN 0.335 nan 8.150 nan 0.000 0.443 396 A N -1.148 121.749 122.820 0.128 0.000 1.908 396 A HA -0.207 4.114 4.320 0.000 0.000 0.218 396 A C 2.115 179.812 177.584 0.187 0.000 1.181 396 A CA 1.464 53.563 52.037 0.103 0.000 0.627 396 A CB -0.912 18.152 19.000 0.106 0.000 0.818 396 A HN 0.833 nan 8.150 nan 0.000 0.445 397 W N 0.953 122.288 121.300 0.058 0.000 2.355 397 W HA -0.148 4.512 4.660 0.000 0.000 0.309 397 W C 1.637 178.214 176.519 0.098 0.000 1.206 397 W CA 1.920 59.303 57.345 0.062 0.000 1.284 397 W CB -0.356 29.118 29.460 0.024 0.000 1.145 397 W HN 0.544 nan 8.180 nan 0.000 0.502 398 E N -0.767 119.692 120.200 0.432 0.000 2.409 398 E HA -0.139 4.211 4.350 0.000 0.000 0.198 398 E C 1.939 178.744 176.600 0.342 0.000 1.024 398 E CA 1.490 58.122 56.400 0.386 0.000 0.861 398 E CB 0.011 29.974 29.700 0.438 0.000 0.788 398 E HN 0.120 nan 8.360 nan 0.000 0.521 399 T N -0.155 114.554 114.554 0.257 0.000 2.939 399 T HA 0.052 4.402 4.350 0.000 0.000 0.254 399 T C 1.872 176.629 174.700 0.096 0.000 1.041 399 T CA 0.850 63.061 62.100 0.186 0.000 1.142 399 T CB 0.104 69.041 68.868 0.115 0.000 0.874 399 T HN 0.199 nan 8.240 nan 0.000 0.452 400 A N 0.533 123.365 122.820 0.019 0.000 2.021 400 A HA 0.227 4.547 4.320 0.000 0.000 0.216 400 A C 1.406 178.926 177.584 -0.107 0.000 1.163 400 A CA 0.586 52.580 52.037 -0.072 0.000 0.676 400 A CB 0.159 19.063 19.000 -0.160 0.000 0.818 400 A HN 0.119 nan 8.150 nan 0.000 0.453 401 R N -0.574 119.863 120.500 -0.105 0.000 2.725 401 R HA 0.233 4.573 4.340 0.000 0.000 0.277 401 R C -1.580 174.800 176.300 0.133 0.000 0.987 401 R CA -0.619 55.446 56.100 -0.058 0.000 0.901 401 R CB 0.832 30.956 30.300 -0.294 0.000 1.207 401 R HN 0.509 nan 8.270 nan 0.000 0.463 402 H N 2.353 121.468 119.070 0.075 0.000 2.800 402 H HA 0.168 4.724 4.556 0.000 0.000 0.291 402 H C -0.637 174.770 175.328 0.132 0.000 1.076 402 H CA 0.438 56.551 56.048 0.109 0.000 1.452 402 H CB 0.606 30.414 29.762 0.077 0.000 1.461 402 H HN 0.582 nan 8.280 nan 0.000 0.488 403 T N 2.975 117.437 114.554 -0.153 0.000 2.918 403 T HA 0.253 4.603 4.350 0.000 0.000 0.286 403 T C -1.558 172.996 174.700 -0.243 0.000 1.026 403 T CA -1.747 60.304 62.100 -0.082 0.000 1.031 403 T CB 2.209 71.094 68.868 0.028 0.000 1.046 403 T HN 0.411 nan 8.240 nan 0.000 0.479 404 P HA 0.076 nan 4.420 nan 0.000 0.216 404 P C 0.165 177.313 177.300 -0.253 0.000 1.153 404 P CA 0.381 63.330 63.100 -0.251 0.000 0.844 404 P CB 0.155 31.693 31.700 -0.270 0.000 0.787 405 V N 2.779 122.575 119.914 -0.196 0.000 2.459 405 V HA 0.245 4.365 4.120 0.000 0.000 0.295 405 V C -0.079 175.912 176.094 -0.172 0.000 1.029 405 V CA -0.854 61.340 62.300 -0.176 0.000 0.874 405 V CB 1.514 33.248 31.823 -0.147 0.000 0.985 405 V HN 0.214 nan 8.190 nan 0.000 0.438 406 N N 2.900 121.464 118.700 -0.227 0.000 2.479 406 N HA 0.153 4.893 4.740 0.000 0.000 0.261 406 N C 0.859 176.150 175.510 -0.366 0.000 0.979 406 N CA -0.205 52.692 53.050 -0.255 0.000 0.930 406 N CB 1.915 40.230 38.487 -0.286 0.000 1.172 406 N HN 0.594 nan 8.380 nan 0.000 0.499 407 S N 2.276 117.855 115.700 -0.202 0.000 2.383 407 S HA -0.190 4.280 4.470 0.000 0.000 0.229 407 S C 1.721 176.234 174.600 -0.145 0.000 1.030 407 S CA 0.486 58.596 58.200 -0.151 0.000 1.002 407 S CB -0.820 62.341 63.200 -0.064 0.000 0.829 407 S HN 0.868 nan 8.310 nan 0.000 0.467 408 W N 2.024 123.205 121.300 -0.198 0.000 2.305 408 W HA -0.196 4.464 4.660 0.000 0.000 0.308 408 W C 1.767 178.152 176.519 -0.224 0.000 1.226 408 W CA 0.894 58.070 57.345 -0.282 0.000 1.253 408 W CB -1.054 27.845 29.460 -0.935 0.000 1.146 408 W HN 0.382 nan 8.180 nan 0.000 0.507 409 L N 2.863 123.333 121.223 -1.254 0.000 2.093 409 L HA 0.147 4.487 4.340 0.000 0.000 0.208 409 L C 2.637 179.246 176.870 -0.435 0.000 1.085 409 L CA 2.877 57.013 54.840 -1.173 0.000 0.755 409 L CB -1.262 39.883 42.059 -1.523 0.000 0.904 409 L HN 0.047 nan 8.230 nan 0.000 0.435 410 G N -1.031 107.560 108.800 -0.349 0.000 2.403 410 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 410 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 410 G C 1.371 176.252 174.900 -0.032 0.000 1.154 410 G CA 0.827 45.816 45.100 -0.186 0.000 0.784 410 G HN 0.532 nan 8.290 nan 0.000 0.538 411 N N 0.108 118.848 118.700 0.065 0.000 2.166 411 N HA 0.001 4.741 4.740 0.000 0.000 0.186 411 N C 2.099 177.746 175.510 0.228 0.000 1.019 411 N CA 0.649 53.868 53.050 0.282 0.000 0.856 411 N CB -0.101 38.615 38.487 0.382 0.000 0.993 411 N HN 0.272 nan 8.380 nan 0.000 0.426 412 I N 0.506 121.165 120.570 0.148 0.000 2.226 412 I HA -0.243 3.927 4.170 0.000 0.000 0.245 412 I C 1.812 177.971 176.117 0.070 0.000 1.100 412 I CA 1.077 62.450 61.300 0.122 0.000 1.374 412 I CB -0.134 38.005 38.000 0.233 0.000 1.057 412 I HN 0.157 nan 8.210 nan 0.000 0.413 413 I N -0.185 120.427 120.570 0.070 0.000 2.202 413 I HA -0.285 3.885 4.170 0.000 0.000 0.242 413 I C 2.402 178.604 176.117 0.142 0.000 1.091 413 I CA 1.192 62.563 61.300 0.118 0.000 1.368 413 I CB -0.141 37.913 38.000 0.090 0.000 1.058 413 I HN 0.180 nan 8.210 nan 0.000 0.410 414 M N -1.027 118.580 119.600 0.012 0.000 2.319 414 M HA -0.089 4.391 4.480 0.000 0.000 0.265 414 M C 0.837 176.919 176.300 -0.363 0.000 1.068 414 M CA 1.623 56.810 55.300 -0.188 0.000 1.118 414 M CB -0.696 31.683 32.600 -0.369 0.000 1.395 414 M HN 0.229 nan 8.290 nan 0.000 0.435 415 Y N -1.150 119.150 120.300 -0.001 0.000 2.698 415 Y HA 0.449 5.000 4.550 0.000 0.000 0.261 415 Y C 1.655 177.310 175.900 -0.409 0.000 1.104 415 Y CA -0.321 57.675 58.100 -0.173 0.000 1.145 415 Y CB -0.338 37.961 38.460 -0.269 0.000 1.191 415 Y HN 0.142 nan 8.280 nan 0.000 0.564 416 A N 0.938 123.538 122.820 -0.367 0.000 2.042 416 A HA -0.169 4.151 4.320 0.000 0.000 0.222 416 A C -0.711 176.565 177.584 -0.513 0.000 1.167 416 A CA 1.667 53.421 52.037 -0.472 0.000 0.649 416 A CB -1.188 17.471 19.000 -0.568 0.000 0.809 416 A HN 0.300 nan 8.150 nan 0.000 0.457 417 P HA 0.039 nan 4.420 nan 0.000 0.235 417 P C 0.724 177.780 177.300 -0.405 0.000 1.177 417 P CA 1.113 63.970 63.100 -0.404 0.000 0.785 417 P CB -0.308 31.235 31.700 -0.261 0.000 0.885 418 T N -1.228 113.099 114.554 -0.377 0.000 2.900 418 T HA 0.123 4.473 4.350 0.000 0.000 0.307 418 T C 1.245 175.504 174.700 -0.734 0.000 1.065 418 T CA -0.494 61.301 62.100 -0.509 0.000 1.105 418 T CB 0.485 68.751 68.868 -1.003 0.000 0.979 418 T HN -0.028 nan 8.240 nan 0.000 0.544 419 L N 0.820 121.538 121.223 -0.843 0.000 2.291 419 L HA 0.180 4.520 4.340 0.000 0.000 0.214 419 L C 2.240 178.792 176.870 -0.530 0.000 1.120 419 L CA 0.538 54.873 54.840 -0.841 0.000 0.799 419 L CB -1.013 40.352 42.059 -1.157 0.000 0.925 419 L HN 0.858 nan 8.230 nan 0.000 0.446 420 W N 0.022 121.101 121.300 -0.368 0.000 2.443 420 W HA 0.256 4.916 4.660 0.000 0.000 0.296 420 W C 2.143 178.505 176.519 -0.261 0.000 1.202 420 W CA 0.480 57.642 57.345 -0.305 0.000 1.312 420 W CB -1.219 28.096 29.460 -0.241 0.000 1.120 420 W HN 0.257 nan 8.180 nan 0.000 0.536 421 A N 2.076 124.478 122.820 -0.695 0.000 1.873 421 A HA -0.151 4.169 4.320 0.000 0.000 0.215 421 A C 2.258 179.678 177.584 -0.273 0.000 1.186 421 A CA 1.961 53.719 52.037 -0.465 0.000 0.616 421 A CB -0.886 17.662 19.000 -0.753 0.000 0.823 421 A HN 0.279 nan 8.150 nan 0.000 0.442 422 R N -1.045 119.196 120.500 -0.431 0.000 2.070 422 R HA -0.064 4.276 4.340 0.000 0.000 0.233 422 R C 2.274 178.333 176.300 -0.402 0.000 1.137 422 R CA 1.918 57.763 56.100 -0.425 0.000 0.945 422 R CB -0.385 29.524 30.300 -0.651 0.000 0.845 422 R HN 0.534 nan 8.270 nan 0.000 0.430 423 M N -0.489 118.761 119.600 -0.583 0.000 2.287 423 M HA -0.006 4.475 4.480 0.000 0.000 0.266 423 M C 1.947 178.198 176.300 -0.081 0.000 1.079 423 M CA 1.393 56.453 55.300 -0.401 0.000 1.146 423 M CB 0.150 32.449 32.600 -0.502 0.000 1.374 423 M HN 0.105 nan 8.290 nan 0.000 0.435 424 I N -1.097 119.249 120.570 -0.374 0.000 2.900 424 I HA -0.101 4.069 4.170 0.000 0.000 0.251 424 I C 1.902 177.821 176.117 -0.330 0.000 1.102 424 I CA 0.170 60.961 61.300 -0.847 0.000 1.457 424 I CB -0.189 37.239 38.000 -0.952 0.000 1.285 424 I HN 0.082 nan 8.210 nan 0.000 0.459 425 L N 0.403 121.610 121.223 -0.026 0.000 2.012 425 L HA -0.180 4.160 4.340 0.000 0.000 0.210 425 L C 2.518 179.644 176.870 0.428 0.000 1.073 425 L CA 2.110 57.114 54.840 0.273 0.000 0.748 425 L CB -0.806 41.465 42.059 0.355 0.000 0.891 425 L HN 0.214 nan 8.230 nan 0.000 0.431 426 M N -1.688 118.137 119.600 0.376 0.000 2.067 426 M HA -0.211 4.269 4.480 0.000 0.000 0.260 426 M C 2.164 178.920 176.300 0.759 0.000 1.069 426 M CA 2.169 57.808 55.300 0.565 0.000 1.117 426 M CB -0.800 31.979 32.600 0.300 0.000 1.334 426 M HN 0.221 nan 8.290 nan 0.000 0.407 427 T N -0.868 114.127 114.554 0.735 0.000 2.720 427 T HA -0.231 4.119 4.350 0.000 0.000 0.268 427 T C 1.768 176.745 174.700 0.463 0.000 1.037 427 T CA 1.561 64.084 62.100 0.705 0.000 1.144 427 T CB -0.606 68.734 68.868 0.787 0.000 0.864 427 T HN 0.418 nan 8.240 nan 0.000 0.444 428 H N 0.246 119.460 119.070 0.241 0.000 2.293 428 H HA -0.033 4.523 4.556 0.000 0.000 0.300 428 H C 2.020 177.179 175.328 -0.282 0.000 1.082 428 H CA 1.628 57.670 56.048 -0.010 0.000 1.308 428 H CB -0.465 29.122 29.762 -0.292 0.000 1.375 428 H HN 0.428 nan 8.280 nan 0.000 0.495 429 F N -0.599 119.382 119.950 0.052 0.000 2.259 429 F HA -0.058 4.470 4.527 0.000 0.000 0.298 429 F C 2.508 178.162 175.800 -0.243 0.000 1.088 429 F CA 0.374 58.163 58.000 -0.352 0.000 1.358 429 F CB -0.546 37.659 39.000 -1.325 0.000 1.040 429 F HN 0.064 nan 8.300 nan 0.000 0.505 430 F N -0.371 119.676 119.950 0.162 0.000 2.234 430 F HA -0.200 4.327 4.527 0.000 0.000 0.299 430 F C 2.718 178.559 175.800 0.068 0.000 1.087 430 F CA 1.478 59.591 58.000 0.189 0.000 1.340 430 F CB -0.764 38.441 39.000 0.343 0.000 1.031 430 F HN -0.096 nan 8.300 nan 0.000 0.500 431 S N 0.356 116.142 115.700 0.143 0.000 2.353 431 S HA -0.167 4.303 4.470 0.000 0.000 0.222 431 S C 2.185 176.751 174.600 -0.056 0.000 1.035 431 S CA 1.418 59.619 58.200 0.002 0.000 1.025 431 S CB -0.359 62.797 63.200 -0.075 0.000 0.902 431 S HN 0.183 nan 8.310 nan 0.000 0.440 432 I N 1.285 121.774 120.570 -0.137 0.000 2.179 432 I HA -0.119 4.052 4.170 0.000 0.000 0.242 432 I C 2.286 178.389 176.117 -0.023 0.000 1.088 432 I CA 1.101 62.332 61.300 -0.115 0.000 1.357 432 I CB -1.458 36.456 38.000 -0.143 0.000 1.051 432 I HN 0.326 nan 8.210 nan 0.000 0.409 433 L N -0.067 121.152 121.223 -0.008 0.000 2.191 433 L HA -0.178 4.162 4.340 0.000 0.000 0.212 433 L C 2.303 179.201 176.870 0.047 0.000 1.103 433 L CA 1.286 56.141 54.840 0.024 0.000 0.769 433 L CB -0.943 41.099 42.059 -0.029 0.000 0.908 433 L HN 0.169 nan 8.230 nan 0.000 0.438 434 L N -0.792 120.464 121.223 0.055 0.000 2.023 434 L HA -0.046 4.294 4.340 0.000 0.000 0.205 434 L C 2.576 179.466 176.870 0.033 0.000 1.073 434 L CA 1.989 56.868 54.840 0.065 0.000 0.745 434 L CB -1.316 40.785 42.059 0.070 0.000 0.900 434 L HN 0.216 nan 8.230 nan 0.000 0.435 435 A N -0.759 122.067 122.820 0.010 0.000 1.859 435 A HA -0.289 4.031 4.320 0.000 0.000 0.217 435 A C 1.961 179.551 177.584 0.010 0.000 1.198 435 A CA 2.072 54.108 52.037 -0.002 0.000 0.629 435 A CB -0.734 18.252 19.000 -0.024 0.000 0.830 435 A HN 0.682 nan 8.150 nan 0.000 0.446 436 Q N -0.355 119.455 119.800 0.018 0.000 2.415 436 Q HA 0.063 4.403 4.340 0.000 0.000 0.206 436 Q C -0.681 175.342 176.000 0.039 0.000 0.946 436 Q CA 0.265 56.086 55.803 0.029 0.000 0.951 436 Q CB 0.123 28.885 28.738 0.039 0.000 1.026 436 Q HN 0.586 nan 8.270 nan 0.000 0.510 437 E N 0.691 120.916 120.200 0.041 0.000 2.297 437 E HA -0.219 4.131 4.350 0.000 0.000 0.228 437 E C -0.278 176.357 176.600 0.059 0.000 1.213 437 E CA 0.612 57.041 56.400 0.048 0.000 0.712 437 E CB -1.259 28.465 29.700 0.039 0.000 1.202 437 E HN 0.548 nan 8.360 nan 0.000 0.376 438 Q N -0.423 119.417 119.800 0.068 0.000 2.157 438 Q HA 0.158 4.498 4.340 0.000 0.000 0.229 438 Q C 1.524 177.575 176.000 0.085 0.000 0.827 438 Q CA -0.346 55.506 55.803 0.081 0.000 1.055 438 Q CB 0.401 29.197 28.738 0.097 0.000 1.157 438 Q HN 0.164 nan 8.270 nan 0.000 0.482 439 L N 0.720 121.994 121.223 0.085 0.000 2.141 439 L HA -0.140 4.200 4.340 0.000 0.000 0.209 439 L C 1.633 178.565 176.870 0.103 0.000 1.094 439 L CA 1.847 56.746 54.840 0.099 0.000 0.763 439 L CB -0.061 42.077 42.059 0.131 0.000 0.908 439 L HN 0.142 nan 8.230 nan 0.000 0.437 440 E N -1.089 119.166 120.200 0.091 0.000 2.385 440 E HA -0.035 4.316 4.350 0.000 0.000 0.194 440 E C 0.829 177.480 176.600 0.084 0.000 1.013 440 E CA 0.110 56.562 56.400 0.086 0.000 0.866 440 E CB -0.049 29.695 29.700 0.073 0.000 0.832 440 E HN 0.155 nan 8.360 nan 0.000 0.500 441 K N 1.757 122.209 120.400 0.088 0.000 2.361 441 K HA 0.159 4.479 4.320 0.000 0.000 0.283 441 K C -0.457 176.199 176.600 0.093 0.000 1.078 441 K CA -0.248 56.094 56.287 0.092 0.000 1.041 441 K CB 0.155 32.717 32.500 0.103 0.000 0.932 441 K HN 0.047 nan 8.250 nan 0.000 0.462 442 A N 5.146 128.018 122.820 0.086 0.000 2.531 442 A HA 0.211 4.531 4.320 0.000 0.000 0.236 442 A C -0.301 177.328 177.584 0.076 0.000 1.062 442 A CA 0.090 52.174 52.037 0.079 0.000 0.760 442 A CB 0.176 19.226 19.000 0.084 0.000 0.995 442 A HN 0.772 nan 8.150 nan 0.000 0.501 443 L N 1.454 122.701 121.223 0.040 0.000 2.354 443 L HA 0.419 4.759 4.340 0.000 0.000 0.264 443 L C -0.951 175.901 176.870 -0.029 0.000 1.008 443 L CA -1.040 53.802 54.840 0.004 0.000 0.819 443 L CB 2.200 44.227 42.059 -0.053 0.000 1.339 443 L HN 0.574 nan 8.230 nan 0.000 0.420 444 D N 1.060 121.440 120.400 -0.034 0.000 2.198 444 D HA 0.509 5.149 4.640 0.000 0.000 0.245 444 D C -0.669 175.549 176.300 -0.137 0.000 1.079 444 D CA 0.046 54.028 54.000 -0.030 0.000 0.854 444 D CB 1.409 42.239 40.800 0.050 0.000 1.148 444 D HN 0.599 nan 8.370 nan 0.000 0.456 445 C N 0.950 120.168 119.300 -0.138 0.000 3.236 445 C HA 0.732 5.192 4.460 0.000 0.000 0.312 445 C C -1.078 173.833 174.990 -0.132 0.000 1.374 445 C CA -0.812 58.087 59.018 -0.197 0.000 1.455 445 C CB 1.278 28.839 27.740 -0.298 0.000 1.834 445 C HN 0.514 nan 8.230 nan 0.000 0.460 446 Q N 0.564 120.281 119.800 -0.139 0.000 2.365 446 Q HA 0.784 5.124 4.340 0.000 0.000 0.269 446 Q C -1.351 174.565 176.000 -0.140 0.000 1.061 446 Q CA -0.454 55.300 55.803 -0.082 0.000 0.816 446 Q CB 2.558 31.264 28.738 -0.053 0.000 1.325 446 Q HN 0.736 nan 8.270 nan 0.000 0.446 447 I N 1.813 122.304 120.570 -0.132 0.000 2.499 447 I HA 0.210 4.380 4.170 0.000 0.000 0.288 447 I C -0.692 175.410 176.117 -0.025 0.000 1.048 447 I CA -0.608 60.522 61.300 -0.284 0.000 1.062 447 I CB 1.279 38.790 38.000 -0.815 0.000 1.238 447 I HN 0.774 nan 8.210 nan 0.000 0.426 448 Y N 5.366 125.683 120.300 0.028 0.000 3.225 448 Y HA -0.332 4.218 4.550 0.000 0.000 0.211 448 Y C 1.597 177.471 175.900 -0.043 0.000 1.223 448 Y CA 0.281 58.408 58.100 0.045 0.000 1.284 448 Y CB -1.150 37.346 38.460 0.060 0.000 1.367 448 Y HN 1.062 nan 8.280 nan 0.000 0.566 449 G N -1.450 107.432 108.800 0.137 0.000 2.320 449 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 449 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 449 G C 0.269 175.197 174.900 0.048 0.000 1.033 449 G CA 0.002 45.144 45.100 0.071 0.000 0.620 449 G HN 1.388 nan 8.290 nan 0.000 0.517 450 A N -0.271 122.591 122.820 0.069 0.000 2.354 450 A HA 0.624 4.944 4.320 0.000 0.000 0.269 450 A C 0.739 178.216 177.584 -0.178 0.000 1.109 450 A CA 0.531 52.485 52.037 -0.139 0.000 0.800 450 A CB 0.785 19.632 19.000 -0.256 0.000 1.045 450 A HN 1.633 nan 8.150 nan 0.000 0.489 451 C N 2.515 121.616 119.300 -0.331 0.000 2.401 451 C HA 0.805 5.265 4.460 0.000 0.000 0.365 451 C C -0.876 173.767 174.990 -0.578 0.000 1.250 451 C CA -0.417 58.461 59.018 -0.233 0.000 2.131 451 C CB -1.008 26.723 27.740 -0.016 0.000 2.445 451 C HN 0.674 nan 8.230 nan 0.000 0.550 452 Y N 2.037 122.117 120.300 -0.366 0.000 2.576 452 Y HA 0.477 5.027 4.550 0.000 0.000 0.346 452 Y C 0.376 176.120 175.900 -0.259 0.000 1.018 452 Y CA -0.602 57.253 58.100 -0.408 0.000 1.050 452 Y CB 1.930 40.109 38.460 -0.468 0.000 1.280 452 Y HN 0.545 nan 8.280 nan 0.000 0.474 453 S N 2.537 118.216 115.700 -0.034 0.000 2.601 453 S HA 0.599 5.069 4.470 0.000 0.000 0.312 453 S C -0.787 173.862 174.600 0.080 0.000 1.107 453 S CA -0.489 57.731 58.200 0.034 0.000 1.129 453 S CB -0.318 62.921 63.200 0.064 0.000 0.982 453 S HN 0.372 nan 8.310 nan 0.000 0.469 454 I N 2.437 123.041 120.570 0.058 0.000 2.493 454 I HA 0.391 4.561 4.170 0.000 0.000 0.298 454 I C 0.270 176.426 176.117 0.065 0.000 0.998 454 I CA -0.711 60.641 61.300 0.085 0.000 1.137 454 I CB 1.855 39.898 38.000 0.071 0.000 1.310 454 I HN 0.449 nan 8.210 nan 0.000 0.445 455 E N 7.428 127.682 120.200 0.090 0.000 2.115 455 E HA 0.261 4.611 4.350 0.000 0.000 0.282 455 E C -1.703 174.964 176.600 0.111 0.000 0.987 455 E CA -1.935 54.520 56.400 0.091 0.000 0.797 455 E CB 1.314 31.069 29.700 0.092 0.000 1.086 455 E HN 0.293 nan 8.360 nan 0.000 0.397 456 P HA -0.204 nan 4.420 nan 0.000 0.218 456 P C 0.983 178.445 177.300 0.271 0.000 1.146 456 P CA 1.134 64.325 63.100 0.150 0.000 0.820 456 P CB 0.180 31.924 31.700 0.073 0.000 0.778 457 L N -0.493 120.868 121.223 0.231 0.000 2.622 457 L HA -0.031 4.309 4.340 0.000 0.000 0.233 457 L C 1.601 178.585 176.870 0.188 0.000 1.156 457 L CA 0.842 55.839 54.840 0.262 0.000 0.866 457 L CB -0.587 41.588 42.059 0.193 0.000 0.980 457 L HN -0.087 nan 8.230 nan 0.000 0.448 458 D N -0.860 119.638 120.400 0.163 0.000 2.367 458 D HA -0.021 4.619 4.640 0.000 0.000 0.207 458 D C 2.104 178.475 176.300 0.119 0.000 1.034 458 D CA 0.060 54.123 54.000 0.104 0.000 0.861 458 D CB 0.474 41.320 40.800 0.077 0.000 0.943 458 D HN 0.102 nan 8.370 nan 0.000 0.515 459 L N 1.527 122.870 121.223 0.199 0.000 2.054 459 L HA -0.197 4.143 4.340 0.000 0.000 0.220 459 L C -0.635 176.347 176.870 0.186 0.000 1.081 459 L CA 2.246 57.219 54.840 0.223 0.000 0.780 459 L CB -1.858 40.413 42.059 0.353 0.000 0.893 459 L HN 0.059 nan 8.230 nan 0.000 0.438 460 P HA -0.186 nan 4.420 nan 0.000 0.214 460 P C 1.655 179.012 177.300 0.096 0.000 1.163 460 P CA 1.311 64.470 63.100 0.099 0.000 0.883 460 P CB 0.035 31.642 31.700 -0.156 0.000 0.788 461 Q N -0.721 119.077 119.800 -0.003 0.000 2.050 461 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 461 Q C 2.222 178.214 176.000 -0.014 0.000 0.980 461 Q CA 1.429 57.215 55.803 -0.028 0.000 0.840 461 Q CB -1.151 27.555 28.738 -0.054 0.000 0.898 461 Q HN 0.234 nan 8.270 nan 0.000 0.424 462 I N 0.061 120.624 120.570 -0.012 0.000 2.118 462 I HA -0.317 3.853 4.170 0.000 0.000 0.241 462 I C 2.055 178.185 176.117 0.022 0.000 1.070 462 I CA 1.348 62.616 61.300 -0.052 0.000 1.327 462 I CB -0.353 37.651 38.000 0.008 0.000 1.034 462 I HN 0.212 nan 8.210 nan 0.000 0.405 463 I N 0.211 120.846 120.570 0.109 0.000 2.252 463 I HA -0.279 3.891 4.170 0.000 0.000 0.245 463 I C 2.635 178.772 176.117 0.034 0.000 1.102 463 I CA 1.358 62.730 61.300 0.120 0.000 1.385 463 I CB -0.431 37.597 38.000 0.048 0.000 1.064 463 I HN 0.312 nan 8.210 nan 0.000 0.414 464 E N 1.005 121.253 120.200 0.080 0.000 2.077 464 E HA -0.240 4.110 4.350 0.000 0.000 0.193 464 E C 2.380 178.980 176.600 -0.000 0.000 0.989 464 E CA 0.960 57.398 56.400 0.063 0.000 0.800 464 E CB 0.121 29.921 29.700 0.167 0.000 0.746 464 E HN 0.218 nan 8.360 nan 0.000 0.452 465 R N 0.255 120.739 120.500 -0.027 0.000 2.091 465 R HA -0.105 4.235 4.340 0.000 0.000 0.238 465 R C 2.372 178.606 176.300 -0.110 0.000 1.136 465 R CA 1.035 57.090 56.100 -0.075 0.000 0.959 465 R CB -0.519 29.707 30.300 -0.124 0.000 0.856 465 R HN 0.351 nan 8.270 nan 0.000 0.437 466 L N -1.550 119.591 121.223 -0.136 0.000 2.253 466 L HA 0.022 4.362 4.340 0.000 0.000 0.205 466 L C 1.935 178.545 176.870 -0.433 0.000 1.078 466 L CA 0.734 55.393 54.840 -0.303 0.000 0.805 466 L CB -0.349 41.488 42.059 -0.369 0.000 0.963 466 L HN 0.214 nan 8.230 nan 0.000 0.459 467 H N -0.225 118.760 119.070 -0.141 0.000 2.729 467 H HA 0.308 4.864 4.556 0.000 0.000 0.263 467 H C 0.873 176.111 175.328 -0.149 0.000 0.961 467 H CA 0.819 56.773 56.048 -0.156 0.000 1.217 467 H CB 1.144 30.783 29.762 -0.206 0.000 1.447 467 H HN 0.290 nan 8.280 nan 0.000 0.496 468 G N 1.097 109.878 108.800 -0.031 0.000 2.663 468 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 468 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 468 G C 0.287 175.150 174.900 -0.063 0.000 1.246 468 G CA -0.320 44.763 45.100 -0.028 0.000 0.795 468 G HN 0.088 nan 8.290 nan 0.000 0.627 469 L N 1.719 122.977 121.223 0.058 0.000 2.129 469 L HA -0.084 4.256 4.340 0.000 0.000 0.212 469 L C 3.248 180.188 176.870 0.116 0.000 1.087 469 L CA 3.142 58.110 54.840 0.213 0.000 0.757 469 L CB -1.044 41.166 42.059 0.252 0.000 0.896 469 L HN 1.377 nan 8.230 nan 0.000 0.434 470 S N -0.950 114.754 115.700 0.006 0.000 2.469 470 S HA -0.122 4.348 4.470 0.000 0.000 0.238 470 S C 2.067 176.590 174.600 -0.128 0.000 0.998 470 S CA 0.765 58.951 58.200 -0.023 0.000 0.957 470 S CB -0.410 62.769 63.200 -0.035 0.000 0.764 470 S HN 0.369 nan 8.310 nan 0.000 0.514 471 A N 0.378 123.012 122.820 -0.311 0.000 2.125 471 A HA 0.206 4.526 4.320 0.000 0.000 0.219 471 A C 1.423 178.766 177.584 -0.402 0.000 1.156 471 A CA 0.730 52.493 52.037 -0.457 0.000 0.671 471 A CB -0.851 17.751 19.000 -0.665 0.000 0.794 471 A HN 0.710 nan 8.150 nan 0.000 0.459 472 F N -0.919 119.037 119.950 0.009 0.000 2.664 472 F HA 0.162 4.689 4.527 0.000 0.000 0.303 472 F C 1.330 177.163 175.800 0.055 0.000 1.092 472 F CA 0.301 58.330 58.000 0.049 0.000 1.305 472 F CB 0.633 39.693 39.000 0.100 0.000 1.054 472 F HN 0.110 nan 8.300 nan 0.000 0.565 473 S N -0.495 115.292 115.700 0.146 0.000 2.817 473 S HA 0.266 4.736 4.470 0.000 0.000 0.262 473 S C 0.335 174.995 174.600 0.101 0.000 1.051 473 S CA -0.374 57.907 58.200 0.134 0.000 1.185 473 S CB 0.297 63.569 63.200 0.121 0.000 1.152 473 S HN 0.027 nan 8.310 nan 0.000 0.653 474 L N 3.221 124.407 121.223 -0.060 0.000 2.525 474 L HA 0.127 4.468 4.340 0.000 0.000 0.278 474 L C 1.298 178.022 176.870 -0.244 0.000 1.218 474 L CA 0.672 55.335 54.840 -0.295 0.000 0.878 474 L CB 0.071 41.801 42.059 -0.549 0.000 1.127 474 L HN 0.570 nan 8.230 nan 0.000 0.492 475 H N -2.262 116.573 119.070 -0.392 0.000 3.678 475 H HA 0.165 4.721 4.556 0.000 0.000 0.246 475 H C 0.465 175.692 175.328 -0.168 0.000 1.016 475 H CA -0.204 55.720 56.048 -0.207 0.000 1.104 475 H CB 0.297 30.035 29.762 -0.040 0.000 1.449 475 H HN 0.384 nan 8.280 nan 0.000 0.606 476 S N 1.811 117.241 115.700 -0.450 0.000 3.334 476 S HA 0.217 4.687 4.470 0.000 0.000 0.188 476 S C -0.968 173.603 174.600 -0.047 0.000 1.404 476 S CA -0.639 57.491 58.200 -0.117 0.000 1.040 476 S CB -0.941 62.165 63.200 -0.157 0.000 1.352 476 S HN 0.261 nan 8.310 nan 0.000 0.501 477 Y N 1.615 121.933 120.300 0.030 0.000 2.597 477 Y HA 0.025 4.575 4.550 0.000 0.000 0.336 477 Y C 1.446 177.388 175.900 0.070 0.000 1.216 477 Y CA 0.047 58.176 58.100 0.050 0.000 1.463 477 Y CB 0.280 38.763 38.460 0.038 0.000 1.303 477 Y HN 0.240 nan 8.280 nan 0.000 0.576 478 S N 5.067 120.918 115.700 0.252 0.000 2.558 478 S HA -0.063 4.407 4.470 0.000 0.000 0.293 478 S C -1.409 173.271 174.600 0.133 0.000 1.292 478 S CA -0.905 57.388 58.200 0.154 0.000 1.063 478 S CB 0.537 63.811 63.200 0.124 0.000 0.831 478 S HN 0.524 nan 8.310 nan 0.000 0.499 479 P HA -0.080 nan 4.420 nan 0.000 0.216 479 P C 1.627 178.967 177.300 0.067 0.000 1.150 479 P CA 1.109 64.256 63.100 0.078 0.000 0.837 479 P CB -0.112 31.625 31.700 0.060 0.000 0.786 480 G N 0.149 108.986 108.800 0.062 0.000 2.453 480 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 480 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 480 G C 1.656 176.586 174.900 0.050 0.000 1.201 480 G CA 1.076 46.204 45.100 0.046 0.000 0.784 480 G HN 0.248 nan 8.290 nan 0.000 0.545 481 E N 0.823 121.070 120.200 0.078 0.000 2.038 481 E HA -0.130 4.220 4.350 0.000 0.000 0.195 481 E C 2.483 179.121 176.600 0.064 0.000 1.000 481 E CA 1.168 57.621 56.400 0.088 0.000 0.803 481 E CB -0.490 29.313 29.700 0.172 0.000 0.750 481 E HN 0.525 nan 8.360 nan 0.000 0.448 482 I N 0.699 121.314 120.570 0.075 0.000 2.151 482 I HA -0.357 3.814 4.170 0.000 0.000 0.243 482 I C 2.239 178.378 176.117 0.037 0.000 1.080 482 I CA 1.775 63.105 61.300 0.050 0.000 1.339 482 I CB -0.599 37.447 38.000 0.077 0.000 1.039 482 I HN 0.240 nan 8.210 nan 0.000 0.409 483 N N 0.234 118.957 118.700 0.038 0.000 2.120 483 N HA -0.197 4.543 4.740 0.000 0.000 0.188 483 N C 2.078 177.594 175.510 0.010 0.000 1.024 483 N CA 0.700 53.767 53.050 0.027 0.000 0.852 483 N CB -0.133 38.370 38.487 0.027 0.000 1.003 483 N HN 0.281 nan 8.380 nan 0.000 0.424 484 R N 1.303 121.804 120.500 0.001 0.000 2.115 484 R HA -0.165 4.175 4.340 0.000 0.000 0.239 484 R C 2.134 178.403 176.300 -0.051 0.000 1.133 484 R CA 1.543 57.626 56.100 -0.029 0.000 0.935 484 R CB -0.651 29.625 30.300 -0.039 0.000 0.853 484 R HN 0.078 nan 8.270 nan 0.000 0.433 485 V N 0.860 120.747 119.914 -0.045 0.000 2.220 485 V HA -0.297 3.823 4.120 0.000 0.000 0.246 485 V C 2.572 178.651 176.094 -0.025 0.000 1.049 485 V CA 2.105 64.369 62.300 -0.060 0.000 1.003 485 V CB -1.040 30.776 31.823 -0.011 0.000 0.634 485 V HN 0.560 nan 8.190 nan 0.000 0.444 486 A N -0.284 122.542 122.820 0.010 0.000 1.903 486 A HA -0.329 3.991 4.320 0.000 0.000 0.219 486 A C 2.590 180.187 177.584 0.022 0.000 1.191 486 A CA 2.829 54.885 52.037 0.033 0.000 0.638 486 A CB -1.101 17.925 19.000 0.044 0.000 0.823 486 A HN 0.566 nan 8.150 nan 0.000 0.451 487 S N -1.306 114.399 115.700 0.009 0.000 2.383 487 S HA -0.228 4.243 4.470 0.000 0.000 0.229 487 S C 2.078 176.676 174.600 -0.003 0.000 1.030 487 S CA 1.819 60.023 58.200 0.007 0.000 1.002 487 S CB -1.035 62.166 63.200 0.002 0.000 0.829 487 S HN 0.882 nan 8.310 nan 0.000 0.467 488 C N 1.100 120.382 119.300 -0.031 0.000 2.450 488 C HA 0.228 4.688 4.460 0.000 0.000 0.279 488 C C 2.465 177.435 174.990 -0.034 0.000 1.335 488 C CA 0.402 59.390 59.018 -0.049 0.000 1.749 488 C CB -1.721 25.952 27.740 -0.112 0.000 1.963 488 C HN 0.687 nan 8.230 nan 0.000 0.501 489 L N 0.533 121.747 121.223 -0.015 0.000 2.131 489 L HA -0.070 4.270 4.340 0.000 0.000 0.210 489 L C 2.971 179.845 176.870 0.007 0.000 1.092 489 L CA 1.047 55.896 54.840 0.015 0.000 0.759 489 L CB -0.782 41.319 42.059 0.070 0.000 0.903 489 L HN 0.269 nan 8.230 nan 0.000 0.435 490 R N 0.721 121.233 120.500 0.020 0.000 2.082 490 R HA -0.149 4.191 4.340 0.000 0.000 0.228 490 R C 2.123 178.448 176.300 0.041 0.000 1.140 490 R CA 1.221 57.343 56.100 0.037 0.000 0.920 490 R CB -0.987 29.344 30.300 0.051 0.000 0.828 490 R HN 0.234 nan 8.270 nan 0.000 0.430 491 K N 0.819 121.252 120.400 0.055 0.000 2.071 491 K HA -0.182 4.139 4.320 0.000 0.000 0.217 491 K C 2.002 178.660 176.600 0.098 0.000 1.054 491 K CA 1.841 58.187 56.287 0.097 0.000 0.937 491 K CB -0.294 32.241 32.500 0.057 0.000 0.719 491 K HN 0.156 nan 8.250 nan 0.000 0.454 492 L N -0.707 120.496 121.223 -0.034 0.000 2.395 492 L HA 0.039 4.379 4.340 0.000 0.000 0.218 492 L C 1.147 177.737 176.870 -0.467 0.000 1.130 492 L CA 0.621 55.396 54.840 -0.109 0.000 0.826 492 L CB -0.097 41.932 42.059 -0.050 0.000 0.941 492 L HN 0.657 nan 8.230 nan 0.000 0.451 493 G N 0.657 109.102 108.800 -0.592 0.000 2.204 493 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 493 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 493 G C -0.150 174.634 174.900 -0.193 0.000 1.062 493 G CA -0.128 44.568 45.100 -0.673 0.000 0.798 493 G HN 0.071 nan 8.290 nan 0.000 0.496 494 V N 2.323 122.202 119.914 -0.058 0.000 2.407 494 V HA 0.466 4.586 4.120 0.000 0.000 0.278 494 V C -1.020 175.175 176.094 0.170 0.000 1.037 494 V CA -1.533 60.834 62.300 0.111 0.000 0.900 494 V CB 1.573 33.480 31.823 0.140 0.000 0.983 494 V HN 0.305 nan 8.190 nan 0.000 0.459 495 P HA 0.104 nan 4.420 nan 0.000 0.266 495 P C -2.685 174.736 177.300 0.202 0.000 1.193 495 P CA -0.963 62.182 63.100 0.075 0.000 0.770 495 P CB -0.299 31.312 31.700 -0.148 0.000 0.836 496 P HA 0.062 nan 4.420 nan 0.000 0.268 496 P C 1.326 178.807 177.300 0.302 0.000 1.208 496 P CA 0.036 63.243 63.100 0.178 0.000 0.777 496 P CB 0.259 32.019 31.700 0.100 0.000 0.875 497 L N 1.122 122.548 121.223 0.340 0.000 2.129 497 L HA -0.236 4.105 4.340 0.000 0.000 0.212 497 L C 2.644 179.726 176.870 0.354 0.000 1.087 497 L CA 1.572 56.655 54.840 0.406 0.000 0.757 497 L CB -0.696 41.500 42.059 0.229 0.000 0.896 497 L HN 0.514 nan 8.230 nan 0.000 0.434 498 R N 0.402 121.046 120.500 0.239 0.000 2.105 498 R HA -0.143 4.197 4.340 0.000 0.000 0.239 498 R C 1.927 178.378 176.300 0.252 0.000 1.135 498 R CA 1.866 58.103 56.100 0.229 0.000 0.967 498 R CB -0.634 29.767 30.300 0.167 0.000 0.861 498 R HN 0.257 nan 8.270 nan 0.000 0.442 499 V N 0.199 120.166 119.914 0.088 0.000 2.453 499 V HA -0.171 3.949 4.120 0.000 0.000 0.247 499 V C 1.857 177.894 176.094 -0.096 0.000 1.048 499 V CA 1.696 63.945 62.300 -0.084 0.000 1.049 499 V CB -0.672 30.948 31.823 -0.339 0.000 0.672 499 V HN 0.386 nan 8.190 nan 0.000 0.457 500 W N 0.093 121.519 121.300 0.210 0.000 2.392 500 W HA -0.069 4.591 4.660 0.000 0.000 0.279 500 W C 2.679 179.403 176.519 0.342 0.000 1.225 500 W CA 0.862 58.367 57.345 0.265 0.000 1.233 500 W CB -0.266 29.357 29.460 0.272 0.000 1.122 500 W HN 0.062 nan 8.180 nan 0.000 0.561 501 R N -0.532 120.246 120.500 0.463 0.000 2.070 501 R HA -0.148 4.192 4.340 0.000 0.000 0.233 501 R C 2.079 178.397 176.300 0.029 0.000 1.137 501 R CA 1.681 57.951 56.100 0.283 0.000 0.945 501 R CB -0.814 29.574 30.300 0.147 0.000 0.845 501 R HN 0.334 nan 8.270 nan 0.000 0.430 502 H N 0.047 119.143 119.070 0.043 0.000 2.290 502 H HA -0.106 4.450 4.556 0.000 0.000 0.298 502 H C 2.300 177.591 175.328 -0.062 0.000 1.087 502 H CA 1.596 57.625 56.048 -0.032 0.000 1.291 502 H CB -0.120 29.612 29.762 -0.050 0.000 1.369 502 H HN 0.169 nan 8.280 nan 0.000 0.492 503 R N 0.451 120.996 120.500 0.075 0.000 2.119 503 R HA -0.147 4.193 4.340 0.000 0.000 0.246 503 R C 2.537 178.820 176.300 -0.028 0.000 1.146 503 R CA 1.310 57.408 56.100 -0.003 0.000 0.962 503 R CB -0.292 29.985 30.300 -0.039 0.000 0.863 503 R HN 0.264 nan 8.270 nan 0.000 0.442 504 A N 0.732 123.563 122.820 0.018 0.000 2.015 504 A HA -0.122 4.198 4.320 0.000 0.000 0.219 504 A C 1.992 179.341 177.584 -0.391 0.000 1.163 504 A CA 1.006 52.925 52.037 -0.196 0.000 0.646 504 A CB -0.249 18.750 19.000 -0.003 0.000 0.806 504 A HN 0.227 nan 8.150 nan 0.000 0.448 505 R N -0.678 119.664 120.500 -0.263 0.000 2.115 505 R HA -0.063 4.277 4.340 0.000 0.000 0.226 505 R C 2.560 178.733 176.300 -0.212 0.000 1.100 505 R CA 1.273 57.223 56.100 -0.250 0.000 0.980 505 R CB -0.236 29.948 30.300 -0.193 0.000 0.875 505 R HN 0.575 nan 8.270 nan 0.000 0.445 506 S N 0.190 115.784 115.700 -0.176 0.000 2.345 506 S HA -0.074 4.396 4.470 0.000 0.000 0.219 506 S C 2.027 176.513 174.600 -0.190 0.000 1.031 506 S CA 1.037 59.150 58.200 -0.144 0.000 0.984 506 S CB -0.123 63.017 63.200 -0.101 0.000 0.874 506 S HN 0.086 nan 8.310 nan 0.000 0.451 507 V N 2.710 122.464 119.914 -0.266 0.000 2.392 507 V HA -0.130 3.990 4.120 0.000 0.000 0.249 507 V C 2.775 178.616 176.094 -0.421 0.000 1.059 507 V CA 2.227 64.329 62.300 -0.330 0.000 1.051 507 V CB -0.852 30.709 31.823 -0.437 0.000 0.658 507 V HN 0.519 nan 8.190 nan 0.000 0.455 508 R N 0.068 120.231 120.500 -0.561 0.000 2.148 508 R HA -0.111 4.229 4.340 0.000 0.000 0.227 508 R C 2.171 178.362 176.300 -0.182 0.000 1.103 508 R CA 1.444 57.314 56.100 -0.382 0.000 0.983 508 R CB -0.264 29.845 30.300 -0.320 0.000 0.874 508 R HN 0.501 nan 8.270 nan 0.000 0.451 509 A N 1.100 123.819 122.820 -0.168 0.000 1.930 509 A HA -0.060 4.260 4.320 0.000 0.000 0.215 509 A C 2.062 179.603 177.584 -0.073 0.000 1.176 509 A CA 0.704 52.679 52.037 -0.104 0.000 0.632 509 A CB -0.234 18.709 19.000 -0.096 0.000 0.819 509 A HN 0.295 nan 8.150 nan 0.000 0.445 510 R N -0.314 120.140 120.500 -0.077 0.000 2.066 510 R HA -0.034 4.306 4.340 0.000 0.000 0.232 510 R C 2.046 178.341 176.300 -0.009 0.000 1.131 510 R CA 1.379 57.457 56.100 -0.038 0.000 0.955 510 R CB -0.760 29.520 30.300 -0.034 0.000 0.851 510 R HN 0.464 nan 8.270 nan 0.000 0.432 511 L N 1.051 122.270 121.223 -0.006 0.000 2.043 511 L HA -0.226 4.114 4.340 0.000 0.000 0.212 511 L C 2.570 179.459 176.870 0.031 0.000 1.075 511 L CA 1.344 56.209 54.840 0.042 0.000 0.752 511 L CB -0.537 41.555 42.059 0.055 0.000 0.891 511 L HN 0.200 nan 8.230 nan 0.000 0.432 512 L N -0.420 120.804 121.223 0.002 0.000 2.046 512 L HA -0.187 4.153 4.340 0.000 0.000 0.208 512 L C 2.516 179.388 176.870 0.004 0.000 1.077 512 L CA 1.582 56.422 54.840 0.001 0.000 0.747 512 L CB -0.696 41.350 42.059 -0.021 0.000 0.896 512 L HN 0.419 nan 8.230 nan 0.000 0.432 513 S N -1.102 114.597 115.700 -0.001 0.000 2.805 513 S HA -0.090 4.380 4.470 0.000 0.000 0.230 513 S C 1.170 175.778 174.600 0.012 0.000 0.968 513 S CA 0.390 58.590 58.200 0.001 0.000 0.976 513 S CB -0.165 63.031 63.200 -0.006 0.000 0.787 513 S HN 0.552 nan 8.310 nan 0.000 0.533 514 Q N 0.232 120.045 119.800 0.023 0.000 2.127 514 Q HA 0.317 4.657 4.340 0.000 0.000 0.222 514 Q C 1.133 177.154 176.000 0.035 0.000 0.794 514 Q CA -0.083 55.739 55.803 0.032 0.000 1.010 514 Q CB 0.943 29.709 28.738 0.046 0.000 1.170 514 Q HN 0.611 nan 8.270 nan 0.000 0.479 515 G N 1.360 110.178 108.800 0.029 0.000 2.595 515 G HA2 -0.224 3.737 3.960 0.000 0.000 0.382 515 G HA3 -0.224 3.737 3.960 0.000 0.000 0.382 515 G C 0.681 175.604 174.900 0.039 0.000 1.327 515 G CA 0.290 45.408 45.100 0.030 0.000 0.916 515 G HN 0.708 nan 8.290 nan 0.000 0.547 516 G N -1.221 107.600 108.800 0.034 0.000 2.611 516 G HA2 -0.308 3.652 3.960 0.000 0.000 0.301 516 G HA3 -0.308 3.652 3.960 0.000 0.000 0.301 516 G C 1.311 176.237 174.900 0.044 0.000 1.233 516 G CA 1.349 46.471 45.100 0.036 0.000 0.993 516 G HN 1.234 nan 8.290 nan 0.000 0.553 517 R N 0.535 121.067 120.500 0.053 0.000 2.115 517 R HA 0.101 4.441 4.340 0.000 0.000 0.230 517 R C 3.067 179.424 176.300 0.095 0.000 1.111 517 R CA 1.907 58.046 56.100 0.065 0.000 0.976 517 R CB -0.848 29.497 30.300 0.074 0.000 0.870 517 R HN 0.689 nan 8.270 nan 0.000 0.445 518 A N 0.962 123.846 122.820 0.107 0.000 1.970 518 A HA 0.051 4.371 4.320 0.000 0.000 0.216 518 A C 2.318 179.961 177.584 0.098 0.000 1.170 518 A CA 1.287 53.407 52.037 0.139 0.000 0.645 518 A CB -0.305 18.780 19.000 0.142 0.000 0.816 518 A HN 0.304 nan 8.150 nan 0.000 0.447 519 A N -0.732 122.130 122.820 0.070 0.000 1.972 519 A HA -0.061 4.259 4.320 0.000 0.000 0.219 519 A C 2.232 179.856 177.584 0.067 0.000 1.169 519 A CA 2.169 54.238 52.037 0.054 0.000 0.635 519 A CB -1.094 17.930 19.000 0.040 0.000 0.810 519 A HN 0.409 nan 8.150 nan 0.000 0.446 520 T N -0.959 113.636 114.554 0.069 0.000 2.821 520 T HA -0.152 4.199 4.350 0.000 0.000 0.267 520 T C 1.860 176.595 174.700 0.059 0.000 1.046 520 T CA 1.476 63.622 62.100 0.077 0.000 1.139 520 T CB -0.587 68.272 68.868 -0.015 0.000 0.871 520 T HN 0.580 nan 8.240 nan 0.000 0.454 521 C N 1.354 120.675 119.300 0.034 0.000 2.440 521 C HA 0.108 4.568 4.460 0.000 0.000 0.278 521 C C 3.089 178.063 174.990 -0.027 0.000 1.295 521 C CA 0.379 59.373 59.018 -0.041 0.000 1.738 521 C CB -1.439 26.287 27.740 -0.023 0.000 1.987 521 C HN 0.712 nan 8.230 nan 0.000 0.492 522 G N 0.073 108.910 108.800 0.062 0.000 2.394 522 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 522 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 522 G C 1.658 176.609 174.900 0.086 0.000 1.165 522 G CA 0.803 45.984 45.100 0.135 0.000 0.784 522 G HN 0.599 nan 8.290 nan 0.000 0.535 523 K N -0.810 119.612 120.400 0.036 0.000 2.026 523 K HA -0.091 4.229 4.320 0.000 0.000 0.208 523 K C 2.155 178.635 176.600 -0.200 0.000 1.048 523 K CA 1.198 57.447 56.287 -0.064 0.000 0.929 523 K CB -0.222 32.254 32.500 -0.041 0.000 0.713 523 K HN 0.401 nan 8.250 nan 0.000 0.439 524 Y N 0.506 120.621 120.300 -0.308 0.000 2.262 524 Y HA 0.044 4.594 4.550 0.000 0.000 0.295 524 Y C 1.981 177.601 175.900 -0.466 0.000 1.121 524 Y CA 0.571 58.310 58.100 -0.602 0.000 1.144 524 Y CB -0.105 37.672 38.460 -1.138 0.000 1.043 524 Y HN -0.072 nan 8.280 nan 0.000 0.528 525 L N -1.734 119.374 121.223 -0.193 0.000 2.201 525 L HA -0.122 4.218 4.340 0.000 0.000 0.212 525 L C 0.876 177.497 176.870 -0.415 0.000 1.105 525 L CA 1.351 56.037 54.840 -0.257 0.000 0.775 525 L CB -0.375 41.337 42.059 -0.578 0.000 0.913 525 L HN 0.166 nan 8.230 nan 0.000 0.440 526 F N -1.687 118.241 119.950 -0.036 0.000 2.654 526 F HA 0.163 4.690 4.527 0.000 0.000 0.303 526 F C 1.693 177.180 175.800 -0.521 0.000 1.099 526 F CA -0.347 57.416 58.000 -0.394 0.000 1.270 526 F CB -0.310 38.456 39.000 -0.390 0.000 1.024 526 F HN -0.058 nan 8.300 nan 0.000 0.548 527 N N 1.165 119.797 118.700 -0.114 0.000 2.334 527 N HA -0.214 4.526 4.740 0.000 0.000 0.187 527 N C 1.926 177.410 175.510 -0.043 0.000 1.016 527 N CA 1.808 54.800 53.050 -0.096 0.000 0.879 527 N CB -0.169 38.271 38.487 -0.078 0.000 0.965 527 N HN 0.536 nan 8.380 nan 0.000 0.438 528 W N -0.637 120.696 121.300 0.054 0.000 2.436 528 W HA 0.168 4.828 4.660 0.000 0.000 0.284 528 W C 1.648 178.210 176.519 0.073 0.000 1.225 528 W CA 0.689 58.073 57.345 0.066 0.000 1.271 528 W CB -1.033 28.480 29.460 0.089 0.000 1.114 528 W HN 0.038 nan 8.180 nan 0.000 0.559 529 A N 2.020 124.363 122.820 -0.795 0.000 1.969 529 A HA 0.021 4.341 4.320 0.000 0.000 0.218 529 A C 1.459 178.870 177.584 -0.289 0.000 1.169 529 A CA 1.572 53.189 52.037 -0.699 0.000 0.635 529 A CB -1.245 17.120 19.000 -1.058 0.000 0.810 529 A HN 0.186 nan 8.150 nan 0.000 0.445 530 V N -2.136 117.639 119.914 -0.231 0.000 2.811 530 V HA 0.296 4.416 4.120 0.000 0.000 0.302 530 V C 0.934 176.973 176.094 -0.091 0.000 1.063 530 V CA -0.226 61.985 62.300 -0.149 0.000 1.088 530 V CB 0.802 32.545 31.823 -0.133 0.000 0.982 530 V HN 0.407 nan 8.190 nan 0.000 0.485 531 K N 2.480 122.831 120.400 -0.082 0.000 1.973 531 K HA 0.019 4.339 4.320 0.000 0.000 0.210 531 K C 1.138 177.706 176.600 -0.052 0.000 1.045 531 K CA 1.712 57.964 56.287 -0.058 0.000 0.937 531 K CB -0.924 31.543 32.500 -0.055 0.000 0.721 531 K HN 0.808 nan 8.250 nan 0.000 0.438 532 T N 2.659 117.179 114.554 -0.057 0.000 3.162 532 T HA 0.210 4.560 4.350 0.000 0.000 0.316 532 T C -0.579 174.083 174.700 -0.063 0.000 1.182 532 T CA -0.443 61.624 62.100 -0.054 0.000 1.015 532 T CB -0.053 68.785 68.868 -0.050 0.000 1.089 532 T HN 0.008 nan 8.240 nan 0.000 0.646 533 K N 2.558 122.921 120.400 -0.062 0.000 2.489 533 K HA 0.199 4.519 4.320 0.000 0.000 0.278 533 K C 0.109 176.665 176.600 -0.073 0.000 1.000 533 K CA -0.280 55.967 56.287 -0.067 0.000 1.012 533 K CB 0.119 32.587 32.500 -0.055 0.000 0.903 533 K HN 0.410 nan 8.250 nan 0.000 0.485 534 L N 0.034 121.202 121.223 -0.092 0.000 2.309 534 L HA 0.451 4.791 4.340 0.000 0.000 0.282 534 L C -0.237 176.562 176.870 -0.120 0.000 1.036 534 L CA -0.588 54.192 54.840 -0.100 0.000 0.806 534 L CB 1.072 43.065 42.059 -0.110 0.000 1.220 534 L HN 0.259 nan 8.230 nan 0.000 0.429 535 K N 3.386 123.728 120.400 -0.097 0.000 2.436 535 K HA 0.315 4.635 4.320 0.000 0.000 0.275 535 K C -0.902 175.610 176.600 -0.148 0.000 0.999 535 K CA 0.120 56.352 56.287 -0.092 0.000 0.980 535 K CB 0.558 33.026 32.500 -0.054 0.000 0.919 535 K HN 0.631 nan 8.250 nan 0.000 0.484 536 L N 2.803 123.935 121.223 -0.151 0.000 2.298 536 L HA 0.208 4.548 4.340 0.000 0.000 0.284 536 L C 0.546 177.405 176.870 -0.018 0.000 1.013 536 L CA -0.777 53.919 54.840 -0.241 0.000 0.824 536 L CB 1.509 43.321 42.059 -0.413 0.000 1.221 536 L HN 0.663 nan 8.230 nan 0.000 0.418 537 T N 0.450 115.025 114.554 0.035 0.000 2.889 537 T HA 0.408 4.758 4.350 0.000 0.000 0.291 537 T C -2.486 172.328 174.700 0.191 0.000 0.995 537 T CA -2.127 60.032 62.100 0.099 0.000 1.092 537 T CB 0.873 69.782 68.868 0.068 0.000 0.954 537 T HN 0.208 nan 8.240 nan 0.000 0.506 538 P HA -0.003 nan 4.420 nan 0.000 0.252 538 P C 0.048 177.410 177.300 0.103 0.000 1.147 538 P CA 0.278 63.456 63.100 0.131 0.000 0.779 538 P CB -0.186 31.562 31.700 0.080 0.000 0.733 539 I N 7.341 127.950 120.570 0.066 0.000 2.769 539 I HA -0.083 4.087 4.170 0.000 0.000 0.285 539 I C -0.493 175.605 176.117 -0.031 0.000 1.173 539 I CA -0.900 60.365 61.300 -0.058 0.000 1.389 539 I CB 0.256 38.099 38.000 -0.263 0.000 1.404 539 I HN 0.374 nan 8.210 nan 0.000 0.544 540 P HA -0.264 nan 4.420 nan 0.000 0.213 540 P C 1.066 178.353 177.300 -0.022 0.000 1.176 540 P CA 1.570 64.666 63.100 -0.007 0.000 0.919 540 P CB 0.146 31.848 31.700 0.002 0.000 0.791 541 A N -0.494 122.306 122.820 -0.034 0.000 2.247 541 A HA 0.248 4.568 4.320 0.000 0.000 0.205 541 A C 1.383 178.939 177.584 -0.047 0.000 1.261 541 A CA 0.729 52.745 52.037 -0.036 0.000 0.853 541 A CB -1.337 17.642 19.000 -0.036 0.000 0.793 541 A HN 0.296 nan 8.150 nan 0.000 0.487 542 A N -0.028 122.762 122.820 -0.049 0.000 3.064 542 A HA 0.673 4.994 4.320 0.000 0.000 0.339 542 A C 0.075 177.633 177.584 -0.044 0.000 1.078 542 A CA -0.122 51.883 52.037 -0.053 0.000 0.869 542 A CB 0.072 19.037 19.000 -0.059 0.000 1.067 542 A HN 0.264 nan 8.150 nan 0.000 0.480 548 S N 0.639 116.314 115.700 -0.042 0.000 2.374 548 S HA -0.144 4.326 4.470 0.000 0.000 0.227 548 S C 1.712 176.401 174.600 0.148 0.000 1.037 548 S CA 1.567 59.807 58.200 0.068 0.000 1.024 548 S CB -0.873 62.349 63.200 0.037 0.000 0.861 548 S HN 0.461 nan 8.310 nan 0.000 0.456 549 G N -0.990 107.891 108.800 0.136 0.000 2.916 549 G HA2 0.025 3.986 3.960 0.000 0.000 0.205 549 G HA3 0.025 3.986 3.960 0.000 0.000 0.205 549 G C 0.576 175.657 174.900 0.302 0.000 1.163 549 G CA 0.032 45.223 45.100 0.152 0.000 0.821 549 G HN 0.570 nan 8.290 nan 0.000 0.515 550 W N -0.426 120.838 121.300 -0.059 0.000 2.704 550 W HA 0.423 5.083 4.660 0.000 0.000 0.266 550 W C 0.142 176.229 176.519 -0.719 0.000 1.266 550 W CA -0.290 56.819 57.345 -0.393 0.000 1.377 550 W CB 0.113 29.220 29.460 -0.588 0.000 1.082 550 W HN 0.097 nan 8.180 nan 0.000 0.608 551 F N -0.651 119.481 119.950 0.304 0.000 2.646 551 F HA 0.256 4.783 4.527 0.000 0.000 0.336 551 F C 0.465 176.409 175.800 0.239 0.000 1.437 551 F CA -0.336 57.839 58.000 0.291 0.000 1.142 551 F CB -0.082 39.047 39.000 0.214 0.000 1.530 551 F HN -0.423 nan 8.300 nan 0.000 0.591 552 V N 0.081 120.203 119.914 0.346 0.000 2.743 552 V HA 0.587 4.707 4.120 0.000 0.000 0.237 552 V C 0.988 177.242 176.094 0.266 0.000 1.113 552 V CA 0.782 63.233 62.300 0.253 0.000 1.141 552 V CB 0.378 32.332 31.823 0.219 0.000 0.873 552 V HN 0.445 nan 8.190 nan 0.000 0.486 553 A N -0.776 122.160 122.820 0.193 0.000 2.588 553 A HA 0.791 5.111 4.320 0.000 0.000 0.290 553 A C -0.322 176.950 177.584 -0.520 0.000 1.136 553 A CA 0.064 52.078 52.037 -0.037 0.000 0.681 553 A CB 1.027 19.875 19.000 -0.252 0.000 1.282 553 A HN 0.429 nan 8.150 nan 0.000 0.421 554 G N -1.236 106.954 108.800 -1.016 0.000 2.356 554 G HA2 0.553 4.513 3.960 0.000 0.000 0.322 554 G HA3 0.553 4.513 3.960 0.000 0.000 0.322 554 G C -1.054 173.197 174.900 -1.082 0.000 1.125 554 G CA -0.103 44.116 45.100 -1.468 0.000 0.885 554 G HN 0.561 nan 8.290 nan 0.000 0.467 555 Y N 1.388 121.502 120.300 -0.309 0.000 2.666 555 Y HA 0.320 4.870 4.550 0.000 0.000 0.264 555 Y C 1.246 177.074 175.900 -0.120 0.000 1.054 555 Y CA -0.668 57.337 58.100 -0.159 0.000 1.121 555 Y CB 0.842 39.246 38.460 -0.094 0.000 1.190 555 Y HN 0.496 nan 8.280 nan 0.000 0.587 556 S N 0.457 116.123 115.700 -0.056 0.000 2.537 556 S HA 0.357 4.827 4.470 0.000 0.000 0.286 556 S C 1.420 176.033 174.600 0.022 0.000 1.299 556 S CA 1.267 59.464 58.200 -0.006 0.000 1.067 556 S CB 0.316 63.508 63.200 -0.013 0.000 0.864 556 S HN 1.002 nan 8.310 nan 0.000 0.494 557 G N 3.543 112.362 108.800 0.033 0.000 2.328 557 G HA2 -0.240 3.720 3.960 0.000 0.000 0.256 557 G HA3 -0.240 3.720 3.960 0.000 0.000 0.256 557 G C 0.671 175.601 174.900 0.050 0.000 1.014 557 G CA 0.375 45.501 45.100 0.044 0.000 0.620 557 G HN 1.260 nan 8.290 nan 0.000 0.530 558 G N -0.537 108.301 108.800 0.062 0.000 2.683 558 G HA2 0.404 4.364 3.960 0.000 0.000 0.260 558 G HA3 0.404 4.364 3.960 0.000 0.000 0.260 558 G C -0.169 174.752 174.900 0.035 0.000 1.238 558 G CA 0.591 45.742 45.100 0.086 0.000 0.934 558 G HN 0.254 nan 8.290 nan 0.000 0.534 559 D N -0.473 119.938 120.400 0.018 0.000 3.068 559 D HA 0.240 4.880 4.640 0.000 0.000 0.327 559 D C -0.158 176.083 176.300 -0.098 0.000 1.361 559 D CA -0.445 53.535 54.000 -0.034 0.000 0.877 559 D CB -0.195 40.599 40.800 -0.010 0.000 1.088 559 D HN -0.052 nan 8.370 nan 0.000 0.489 560 I N 1.709 122.182 120.570 -0.162 0.000 2.385 560 I HA 0.321 4.491 4.170 0.000 0.000 0.294 560 I C -0.242 175.635 176.117 -0.401 0.000 0.988 560 I CA -1.216 59.870 61.300 -0.357 0.000 1.265 560 I CB 0.507 38.134 38.000 -0.622 0.000 1.388 560 I HN 0.055 nan 8.210 nan 0.000 0.480 561 Y N 5.525 125.460 120.300 -0.608 0.000 2.562 561 Y HA 0.636 5.186 4.550 0.000 0.000 0.343 561 Y C -0.464 175.016 175.900 -0.700 0.000 1.025 561 Y CA -0.305 57.462 58.100 -0.555 0.000 1.082 561 Y CB 1.414 39.680 38.460 -0.323 0.000 1.264 561 Y HN 0.571 nan 8.280 nan 0.000 0.478 562 H N 0.000 118.457 119.070 -1.022 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.609 56.048 -0.732 0.000 1.023 562 H CB 0.000 29.268 29.762 -0.824 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496