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 3igv_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 KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI 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 0.000 174.565 174.600 -0.059 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 2 M N 3.031 122.587 119.600 -0.072 0.000 2.200 2 M HA 0.304 4.784 4.480 0.000 0.000 0.355 2 M C 1.885 178.066 176.300 -0.199 0.000 1.283 2 M CA -0.052 55.188 55.300 -0.100 0.000 1.124 2 M CB 0.754 33.311 32.600 -0.072 0.000 1.625 2 M HN 1.049 nan 8.290 nan 0.000 0.463 3 S N 3.320 118.843 115.700 -0.295 0.000 2.368 3 S HA -0.093 4.377 4.470 0.000 0.000 0.225 3 S C 0.164 174.346 174.600 -0.695 0.000 1.030 3 S CA 0.989 58.891 58.200 -0.497 0.000 0.999 3 S CB -0.141 62.700 63.200 -0.599 0.000 0.844 3 S HN 0.627 nan 8.310 nan 0.000 0.459 4 Y N 0.273 120.385 120.300 -0.313 0.000 2.524 4 Y HA 0.564 5.115 4.550 0.000 0.000 0.347 4 Y C -0.280 175.257 175.900 -0.604 0.000 1.005 4 Y CA -0.959 56.808 58.100 -0.555 0.000 1.025 4 Y CB 2.180 40.145 38.460 -0.824 0.000 1.275 4 Y HN -0.094 nan 8.280 nan 0.000 0.460 5 T N 1.715 115.980 114.554 -0.482 0.000 2.807 5 T HA 0.386 4.737 4.350 0.000 0.000 0.279 5 T C -1.285 173.132 174.700 -0.472 0.000 0.993 5 T CA -0.767 61.115 62.100 -0.364 0.000 0.970 5 T CB 0.499 69.290 68.868 -0.128 0.000 0.950 5 T HN 0.442 nan 8.240 nan 0.000 0.441 6 W N 1.550 122.904 121.300 0.090 0.000 2.529 6 W HA 0.374 5.034 4.660 0.000 0.000 0.321 6 W C 1.568 178.115 176.519 0.046 0.000 1.047 6 W CA -1.001 56.380 57.345 0.060 0.000 1.216 6 W CB 1.099 30.580 29.460 0.035 0.000 1.357 6 W HN 0.805 nan 8.180 nan 0.000 0.489 7 T N -1.550 113.174 114.554 0.283 0.000 2.985 7 T HA 0.229 4.579 4.350 0.000 0.000 0.266 7 T C 1.538 176.323 174.700 0.141 0.000 1.076 7 T CA 1.101 63.300 62.100 0.165 0.000 1.135 7 T CB -0.077 68.867 68.868 0.128 0.000 0.890 7 T HN 1.075 nan 8.240 nan 0.000 0.480 8 G N 1.233 110.129 108.800 0.160 0.000 2.278 8 G HA2 0.036 3.996 3.960 0.000 0.000 0.210 8 G HA3 0.036 3.996 3.960 0.000 0.000 0.210 8 G C 0.393 175.323 174.900 0.051 0.000 1.000 8 G CA -0.153 44.998 45.100 0.085 0.000 0.635 8 G HN 1.122 nan 8.290 nan 0.000 0.495 9 A N 0.970 123.832 122.820 0.070 0.000 2.498 9 A HA 0.606 4.926 4.320 0.000 0.000 0.239 9 A C 0.701 178.297 177.584 0.019 0.000 1.068 9 A CA 0.347 52.411 52.037 0.045 0.000 0.766 9 A CB 0.117 19.152 19.000 0.058 0.000 1.003 9 A HN 0.949 nan 8.150 nan 0.000 0.497 10 L N 2.144 123.364 121.223 -0.004 0.000 2.395 10 L HA 0.281 4.621 4.340 0.000 0.000 0.269 10 L C 0.091 176.944 176.870 -0.028 0.000 1.133 10 L CA -0.197 54.622 54.840 -0.034 0.000 0.812 10 L CB 0.735 42.777 42.059 -0.029 0.000 1.125 10 L HN 0.550 nan 8.230 nan 0.000 0.452 11 I N 1.861 122.396 120.570 -0.058 0.000 2.363 11 I HA 0.107 4.277 4.170 0.000 0.000 0.292 11 I C 0.504 176.611 176.117 -0.017 0.000 1.075 11 I CA -0.088 61.191 61.300 -0.036 0.000 1.333 11 I CB 0.495 38.457 38.000 -0.064 0.000 1.415 11 I HN 0.650 nan 8.210 nan 0.000 0.502 12 T N 4.907 119.462 114.554 0.001 0.000 2.929 12 T HA 0.600 4.951 4.350 0.000 0.000 0.284 12 T C -2.378 172.336 174.700 0.022 0.000 1.014 12 T CA -1.910 60.196 62.100 0.009 0.000 1.051 12 T CB 1.827 70.700 68.868 0.008 0.000 1.028 12 T HN 0.270 nan 8.240 nan 0.000 0.485 13 P HA 0.413 nan 4.420 nan 0.000 0.281 13 P C 0.103 177.425 177.300 0.037 0.000 1.281 13 P CA -0.761 62.362 63.100 0.038 0.000 0.811 13 P CB 0.996 32.718 31.700 0.038 0.000 1.154 14 C N -0.525 118.802 119.300 0.044 0.000 2.568 14 C HA 0.446 4.906 4.460 0.000 0.000 0.284 14 C C 1.583 176.594 174.990 0.034 0.000 1.338 14 C CA 1.103 60.144 59.018 0.039 0.000 1.724 14 C CB -0.635 27.132 27.740 0.045 0.000 2.131 14 C HN 0.660 nan 8.230 nan 0.000 0.513 15 A N 0.116 122.960 122.820 0.040 0.000 2.468 15 A HA 0.793 5.113 4.320 0.000 0.000 0.277 15 A C -0.106 177.505 177.584 0.045 0.000 1.203 15 A CA 0.242 52.303 52.037 0.040 0.000 0.932 15 A CB -0.320 18.707 19.000 0.044 0.000 1.438 15 A HN 0.577 nan 8.150 nan 0.000 0.468 16 A N -0.489 122.360 122.820 0.048 0.000 2.425 16 A HA 0.498 4.818 4.320 0.000 0.000 0.242 16 A C -0.106 177.522 177.584 0.073 0.000 1.077 16 A CA 0.109 52.179 52.037 0.055 0.000 0.781 16 A CB -0.174 18.857 19.000 0.051 0.000 1.020 16 A HN 0.662 nan 8.150 nan 0.000 0.494 17 E N 1.011 121.259 120.200 0.081 0.000 2.165 17 E HA 0.268 4.618 4.350 0.000 0.000 0.266 17 E C -1.008 175.676 176.600 0.140 0.000 0.889 17 E CA -0.355 56.110 56.400 0.107 0.000 0.756 17 E CB 1.527 31.280 29.700 0.088 0.000 1.131 17 E HN 0.717 nan 8.360 nan 0.000 0.411 18 E N 1.301 121.626 120.200 0.208 0.000 2.259 18 E HA 0.073 4.423 4.350 0.000 0.000 0.281 18 E C 0.414 177.237 176.600 0.372 0.000 1.027 18 E CA -0.070 56.488 56.400 0.263 0.000 0.838 18 E CB 1.213 31.089 29.700 0.293 0.000 1.066 18 E HN 0.532 nan 8.360 nan 0.000 0.401 19 S N 2.629 118.511 115.700 0.303 0.000 2.497 19 S HA 0.089 4.559 4.470 0.000 0.000 0.221 19 S C 0.644 175.495 174.600 0.417 0.000 1.037 19 S CA -0.144 58.263 58.200 0.345 0.000 0.920 19 S CB 0.405 63.746 63.200 0.235 0.000 0.800 19 S HN 0.151 nan 8.310 nan 0.000 0.505 20 K N 2.102 122.669 120.400 0.278 0.000 2.234 20 K HA 0.357 4.677 4.320 0.000 0.000 0.282 20 K C -0.566 176.039 176.600 0.007 0.000 1.039 20 K CA -0.840 55.556 56.287 0.182 0.000 0.928 20 K CB 1.334 33.885 32.500 0.084 0.000 1.039 20 K HN 0.322 nan 8.250 nan 0.000 0.470 21 L N 5.661 126.901 121.223 0.027 0.000 2.660 21 L HA 0.021 4.361 4.340 0.000 0.000 0.272 21 L C -2.219 174.399 176.870 -0.420 0.000 1.194 21 L CA -0.558 54.113 54.840 -0.281 0.000 0.945 21 L CB -0.224 41.844 42.059 0.014 0.000 1.212 21 L HN 0.393 nan 8.230 nan 0.000 0.490 22 P HA 0.231 nan 4.420 nan 0.000 0.271 22 P C -1.030 176.050 177.300 -0.367 0.000 1.216 22 P CA -0.108 62.712 63.100 -0.466 0.000 0.776 22 P CB 0.621 31.997 31.700 -0.541 0.000 0.881 23 I N 3.019 123.422 120.570 -0.278 0.000 2.406 23 I HA 0.365 4.535 4.170 0.000 0.000 0.290 23 I C 0.374 176.385 176.117 -0.176 0.000 0.999 23 I CA -0.700 60.438 61.300 -0.269 0.000 1.124 23 I CB 1.233 39.058 38.000 -0.292 0.000 1.289 23 I HN 0.475 nan 8.210 nan 0.000 0.441 24 N N 4.502 123.112 118.700 -0.149 0.000 3.167 24 N HA 0.470 5.210 4.740 0.000 0.000 0.323 24 N C 0.531 175.997 175.510 -0.073 0.000 1.478 24 N CA -0.425 52.567 53.050 -0.097 0.000 0.753 24 N CB 0.615 39.049 38.487 -0.088 0.000 1.721 24 N HN 0.372 nan 8.380 nan 0.000 0.618 25 A N -0.459 122.329 122.820 -0.052 0.000 2.070 25 A HA 0.052 4.372 4.320 0.000 0.000 0.220 25 A C 1.851 179.416 177.584 -0.032 0.000 1.159 25 A CA 1.078 53.092 52.037 -0.038 0.000 0.656 25 A CB -0.942 18.038 19.000 -0.034 0.000 0.800 25 A HN 0.545 nan 8.150 nan 0.000 0.453 26 L N -1.012 120.191 121.223 -0.034 0.000 2.477 26 L HA 0.008 4.348 4.340 0.000 0.000 0.220 26 L C 2.511 179.409 176.870 0.048 0.000 1.106 26 L CA 0.517 55.354 54.840 -0.006 0.000 0.851 26 L CB -0.089 41.943 42.059 -0.046 0.000 0.994 26 L HN 0.240 nan 8.230 nan 0.000 0.462 27 S N 0.485 116.186 115.700 0.000 0.000 2.351 27 S HA -0.189 4.281 4.470 0.000 0.000 0.220 27 S C 1.738 176.380 174.600 0.071 0.000 1.035 27 S CA 1.614 59.813 58.200 -0.002 0.000 1.031 27 S CB -0.368 62.757 63.200 -0.126 0.000 0.928 27 S HN 0.450 nan 8.310 nan 0.000 0.433 28 N N 1.597 120.349 118.700 0.086 0.000 2.192 28 N HA -0.104 4.636 4.740 0.000 0.000 0.188 28 N C 1.931 177.460 175.510 0.032 0.000 1.013 28 N CA 1.472 54.586 53.050 0.108 0.000 0.863 28 N CB -0.609 37.924 38.487 0.076 0.000 0.990 28 N HN 0.603 nan 8.380 nan 0.000 0.430 29 S N -0.278 115.433 115.700 0.017 0.000 2.469 29 S HA -0.078 4.392 4.470 0.000 0.000 0.238 29 S C 1.771 176.362 174.600 -0.015 0.000 0.998 29 S CA 0.547 58.728 58.200 -0.032 0.000 0.957 29 S CB -0.115 63.076 63.200 -0.014 0.000 0.764 29 S HN 0.245 nan 8.310 nan 0.000 0.514 30 L N -0.287 120.963 121.223 0.045 0.000 2.362 30 L HA 0.610 4.950 4.340 0.000 0.000 0.204 30 L C 0.066 176.989 176.870 0.088 0.000 1.060 30 L CA 0.735 55.613 54.840 0.064 0.000 0.827 30 L CB 0.254 42.146 42.059 -0.278 0.000 1.027 30 L HN 0.496 nan 8.230 nan 0.000 0.474 31 L N -0.882 120.377 121.223 0.060 0.000 2.543 31 L HA 0.396 4.736 4.340 0.000 0.000 0.265 31 L C 0.448 177.310 176.870 -0.014 0.000 0.945 31 L CA -0.482 54.382 54.840 0.039 0.000 0.869 31 L CB 1.311 43.427 42.059 0.096 0.000 1.294 31 L HN -0.107 nan 8.230 nan 0.000 0.405 32 R N 1.235 121.584 120.500 -0.250 0.000 2.075 32 R HA 0.118 4.458 4.340 0.000 0.000 0.220 32 R C 0.043 175.949 176.300 -0.657 0.000 1.118 32 R CA 0.760 56.584 56.100 -0.461 0.000 0.986 32 R CB -0.136 29.878 30.300 -0.477 0.000 0.884 32 R HN 0.666 nan 8.270 nan 0.000 0.439 33 H N 0.783 119.700 119.070 -0.254 0.000 3.045 33 H HA 0.091 4.647 4.556 0.000 0.000 0.254 33 H C 0.607 175.889 175.328 -0.076 0.000 1.747 33 H CA -0.204 55.740 56.048 -0.173 0.000 1.444 33 H CB -0.166 29.564 29.762 -0.054 0.000 1.778 33 H HN 0.360 nan 8.280 nan 0.000 0.544 34 H N 0.765 119.917 119.070 0.137 0.000 2.457 34 H HA -0.150 4.406 4.556 0.000 0.000 0.294 34 H C 2.100 177.501 175.328 0.122 0.000 1.064 34 H CA 0.845 56.954 56.048 0.102 0.000 1.330 34 H CB 0.337 30.133 29.762 0.057 0.000 1.395 34 H HN 0.664 nan 8.280 nan 0.000 0.541 35 N N 1.119 119.940 118.700 0.202 0.000 2.453 35 N HA -0.137 4.603 4.740 0.000 0.000 0.183 35 N C 1.318 176.928 175.510 0.167 0.000 1.041 35 N CA 0.885 54.029 53.050 0.156 0.000 0.900 35 N CB -0.006 38.538 38.487 0.094 0.000 0.961 35 N HN 0.325 nan 8.380 nan 0.000 0.443 36 M N 0.695 120.404 119.600 0.182 0.000 2.419 36 M HA 0.131 4.611 4.480 0.000 0.000 0.264 36 M C 0.347 176.814 176.300 0.279 0.000 1.082 36 M CA 0.250 55.666 55.300 0.192 0.000 1.119 36 M CB -0.191 32.509 32.600 0.168 0.000 1.398 36 M HN -0.113 nan 8.290 nan 0.000 0.453 37 V N 1.327 121.419 119.914 0.296 0.000 2.472 37 V HA 0.362 4.482 4.120 0.000 0.000 0.290 37 V C -0.699 175.658 176.094 0.439 0.000 1.037 37 V CA -0.766 61.728 62.300 0.325 0.000 0.908 37 V CB 1.007 32.998 31.823 0.280 0.000 0.985 37 V HN 0.404 nan 8.190 nan 0.000 0.454 38 Y N 2.233 122.690 120.300 0.263 0.000 2.609 38 Y HA 0.887 5.437 4.550 0.000 0.000 0.336 38 Y C -0.578 175.413 175.900 0.152 0.000 1.129 38 Y CA -1.458 56.806 58.100 0.274 0.000 1.040 38 Y CB 1.455 40.032 38.460 0.194 0.000 1.310 38 Y HN 0.721 nan 8.280 nan 0.000 0.460 39 A N 1.965 124.843 122.820 0.097 0.000 2.331 39 A HA 0.653 4.973 4.320 0.000 0.000 0.320 39 A C 0.024 177.661 177.584 0.089 0.000 1.138 39 A CA -0.374 51.512 52.037 -0.251 0.000 0.790 39 A CB 0.354 18.919 19.000 -0.725 0.000 1.206 39 A HN 1.159 nan 8.150 nan 0.000 0.470 40 T N 0.480 115.084 114.554 0.084 0.000 2.932 40 T HA 0.474 4.825 4.350 0.000 0.000 0.312 40 T C 0.483 175.240 174.700 0.096 0.000 1.071 40 T CA 0.542 62.752 62.100 0.182 0.000 1.128 40 T CB 0.391 69.377 68.868 0.196 0.000 0.984 40 T HN 1.443 nan 8.240 nan 0.000 0.549 41 T N -1.799 112.817 114.554 0.103 0.000 2.864 41 T HA 0.502 4.852 4.350 0.000 0.000 0.289 41 T C 1.395 176.127 174.700 0.052 0.000 1.082 41 T CA -0.278 61.866 62.100 0.073 0.000 1.009 41 T CB 1.311 70.229 68.868 0.083 0.000 1.234 41 T HN 0.801 nan 8.240 nan 0.000 0.526 42 S N -0.204 115.519 115.700 0.039 0.000 2.500 42 S HA -0.084 4.386 4.470 0.000 0.000 0.239 42 S C 1.786 176.388 174.600 0.003 0.000 0.989 42 S CA 0.374 58.584 58.200 0.018 0.000 0.951 42 S CB -0.546 62.665 63.200 0.017 0.000 0.759 42 S HN 0.644 nan 8.310 nan 0.000 0.523 43 R N 1.903 122.413 120.500 0.016 0.000 2.280 43 R HA 0.126 4.466 4.340 0.000 0.000 0.207 43 R C 2.029 178.326 176.300 -0.004 0.000 1.043 43 R CA 1.007 57.110 56.100 0.005 0.000 1.006 43 R CB -0.409 29.902 30.300 0.019 0.000 0.885 43 R HN 0.686 nan 8.270 nan 0.000 0.467 44 S N -2.011 113.691 115.700 0.004 0.000 2.568 44 S HA 0.291 4.761 4.470 0.000 0.000 0.232 44 S C 1.595 176.177 174.600 -0.030 0.000 0.975 44 S CA 0.074 58.272 58.200 -0.004 0.000 0.949 44 S CB 0.872 64.088 63.200 0.028 0.000 0.829 44 S HN 0.197 nan 8.310 nan 0.000 0.479 45 A N 1.965 124.753 122.820 -0.053 0.000 1.969 45 A HA 0.275 4.595 4.320 0.000 0.000 0.218 45 A C 2.233 179.714 177.584 -0.172 0.000 1.169 45 A CA 1.276 53.253 52.037 -0.100 0.000 0.635 45 A CB -1.561 17.373 19.000 -0.111 0.000 0.810 45 A HN 0.653 nan 8.150 nan 0.000 0.445 46 G N 0.146 108.849 108.800 -0.162 0.000 2.450 46 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 46 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 46 G C 1.474 176.282 174.900 -0.153 0.000 1.130 46 G CA 1.154 46.138 45.100 -0.193 0.000 0.760 46 G HN 0.476 nan 8.290 nan 0.000 0.557 47 L N -0.526 120.640 121.223 -0.095 0.000 2.156 47 L HA 0.105 4.445 4.340 0.000 0.000 0.208 47 L C 2.811 179.653 176.870 -0.047 0.000 1.095 47 L CA 0.899 55.705 54.840 -0.057 0.000 0.770 47 L CB -0.331 41.708 42.059 -0.034 0.000 0.914 47 L HN 0.119 nan 8.230 nan 0.000 0.439 48 R N 0.729 121.192 120.500 -0.063 0.000 2.073 48 R HA -0.117 4.224 4.340 0.000 0.000 0.229 48 R C 2.235 178.501 176.300 -0.056 0.000 1.120 48 R CA 1.445 57.523 56.100 -0.037 0.000 0.967 48 R CB -0.368 29.913 30.300 -0.032 0.000 0.862 48 R HN 0.336 nan 8.270 nan 0.000 0.436 49 Q N 0.158 119.842 119.800 -0.194 0.000 2.112 49 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 49 Q C 1.969 177.958 176.000 -0.018 0.000 0.987 49 Q CA 1.962 57.592 55.803 -0.287 0.000 0.858 49 Q CB -0.211 28.007 28.738 -0.866 0.000 0.905 49 Q HN 0.257 nan 8.270 nan 0.000 0.420 50 K N 1.033 121.414 120.400 -0.032 0.000 2.063 50 K HA -0.183 4.137 4.320 0.000 0.000 0.208 50 K C 1.893 178.579 176.600 0.144 0.000 1.048 50 K CA 1.252 57.580 56.287 0.067 0.000 0.928 50 K CB 0.077 32.592 32.500 0.025 0.000 0.713 50 K HN 0.082 nan 8.250 nan 0.000 0.442 51 K N 0.293 120.766 120.400 0.122 0.000 2.026 51 K HA -0.106 4.215 4.320 0.000 0.000 0.208 51 K C 1.875 178.657 176.600 0.303 0.000 1.048 51 K CA 1.626 58.014 56.287 0.169 0.000 0.929 51 K CB -0.034 32.537 32.500 0.118 0.000 0.713 51 K HN 0.194 nan 8.250 nan 0.000 0.439 52 V N -1.394 118.691 119.914 0.284 0.000 3.649 52 V HA 0.083 4.203 4.120 0.000 0.000 0.275 52 V C 0.283 176.531 176.094 0.257 0.000 1.281 52 V CA 0.146 62.645 62.300 0.332 0.000 1.143 52 V CB 0.095 32.079 31.823 0.269 0.000 0.892 52 V HN -0.043 nan 8.190 nan 0.000 0.441 53 T N 4.380 119.130 114.554 0.327 0.000 2.853 53 T HA 0.714 5.064 4.350 0.000 0.000 0.317 53 T C -0.742 174.114 174.700 0.259 0.000 1.059 53 T CA -0.071 62.190 62.100 0.267 0.000 0.954 53 T CB 0.035 69.176 68.868 0.455 0.000 0.994 53 T HN 0.606 nan 8.240 nan 0.000 0.479 54 F N -0.247 119.788 119.950 0.141 0.000 2.711 54 F HA 0.721 5.248 4.527 0.000 0.000 0.313 54 F C -0.840 174.985 175.800 0.041 0.000 1.141 54 F CA -1.725 56.323 58.000 0.081 0.000 0.941 54 F CB 0.812 39.853 39.000 0.069 0.000 1.349 54 F HN 0.169 nan 8.300 nan 0.000 0.464 55 D N 0.701 121.265 120.400 0.274 0.000 2.302 55 D HA 0.439 5.079 4.640 0.000 0.000 0.248 55 D C -0.921 175.515 176.300 0.225 0.000 1.094 55 D CA 0.009 54.099 54.000 0.149 0.000 0.897 55 D CB 0.878 41.739 40.800 0.103 0.000 1.200 55 D HN 0.555 nan 8.370 nan 0.000 0.429 56 R N 2.349 122.916 120.500 0.112 0.000 2.387 56 R HA 0.566 4.906 4.340 0.000 0.000 0.314 56 R C -0.856 175.474 176.300 0.051 0.000 0.958 56 R CA -0.522 55.648 56.100 0.116 0.000 0.846 56 R CB 1.221 31.559 30.300 0.062 0.000 1.147 56 R HN 0.403 nan 8.270 nan 0.000 0.447 57 L N 2.238 123.488 121.223 0.046 0.000 2.329 57 L HA 0.532 4.872 4.340 0.000 0.000 0.279 57 L C -0.343 176.526 176.870 -0.002 0.000 1.014 57 L CA -0.685 54.163 54.840 0.012 0.000 0.814 57 L CB 1.968 44.031 42.059 0.007 0.000 1.257 57 L HN 0.449 nan 8.230 nan 0.000 0.424 58 Q N 1.971 121.759 119.800 -0.020 0.000 2.323 58 Q HA 0.587 4.927 4.340 0.000 0.000 0.271 58 Q C -1.669 174.303 176.000 -0.047 0.000 1.048 58 Q CA -0.527 55.254 55.803 -0.037 0.000 0.792 58 Q CB 2.903 31.604 28.738 -0.061 0.000 1.280 58 Q HN 0.422 nan 8.270 nan 0.000 0.441 59 V N 5.655 125.546 119.914 -0.039 0.000 2.398 59 V HA 0.350 4.470 4.120 0.000 0.000 0.282 59 V C -0.768 175.326 176.094 0.001 0.000 1.014 59 V CA -0.521 61.760 62.300 -0.033 0.000 0.838 59 V CB 1.126 32.925 31.823 -0.040 0.000 1.018 59 V HN 0.690 nan 8.190 nan 0.000 0.432 60 L N 5.519 126.708 121.223 -0.057 0.000 2.264 60 L HA 0.604 4.944 4.340 0.000 0.000 0.289 60 L C 0.125 177.026 176.870 0.052 0.000 1.044 60 L CA -0.470 54.309 54.840 -0.102 0.000 0.807 60 L CB 1.198 43.036 42.059 -0.368 0.000 1.192 60 L HN 0.642 nan 8.230 nan 0.000 0.425 61 D N 0.610 121.114 120.400 0.174 0.000 2.588 61 D HA 0.131 4.771 4.640 0.000 0.000 0.268 61 D C 0.249 176.625 176.300 0.126 0.000 1.176 61 D CA -0.606 53.472 54.000 0.130 0.000 1.080 61 D CB 0.768 41.644 40.800 0.125 0.000 1.186 61 D HN 0.383 nan 8.370 nan 0.000 0.619 62 D N -1.490 118.919 120.400 0.016 0.000 2.144 62 D HA -0.153 4.488 4.640 0.000 0.000 0.199 62 D C 1.798 178.098 176.300 -0.001 0.000 0.984 62 D CA 1.134 55.115 54.000 -0.032 0.000 0.834 62 D CB -0.004 40.724 40.800 -0.120 0.000 0.955 62 D HN 0.367 nan 8.370 nan 0.000 0.465 63 H N -0.771 118.358 119.070 0.098 0.000 2.352 63 H HA -0.178 4.378 4.556 0.000 0.000 0.299 63 H C 1.894 177.246 175.328 0.039 0.000 1.097 63 H CA 1.220 57.315 56.048 0.078 0.000 1.311 63 H CB -0.707 29.127 29.762 0.121 0.000 1.377 63 H HN 0.336 nan 8.280 nan 0.000 0.504 64 Y N 1.807 122.134 120.300 0.044 0.000 2.128 64 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 64 Y C 2.654 178.497 175.900 -0.094 0.000 1.154 64 Y CA 1.639 59.640 58.100 -0.164 0.000 1.149 64 Y CB -0.080 38.199 38.460 -0.301 0.000 0.976 64 Y HN -0.037 nan 8.280 nan 0.000 0.505 65 R N -0.076 120.420 120.500 -0.006 0.000 2.090 65 R HA -0.117 4.223 4.340 0.000 0.000 0.228 65 R C 1.818 178.060 176.300 -0.095 0.000 1.110 65 R CA 1.242 57.295 56.100 -0.079 0.000 0.973 65 R CB -0.259 30.060 30.300 0.031 0.000 0.869 65 R HN 0.392 nan 8.270 nan 0.000 0.440 66 D N 0.286 120.663 120.400 -0.038 0.000 2.092 66 D HA -0.145 4.495 4.640 0.000 0.000 0.193 66 D C 1.979 178.250 176.300 -0.049 0.000 0.994 66 D CA 1.239 55.227 54.000 -0.019 0.000 0.828 66 D CB -0.284 40.538 40.800 0.036 0.000 0.963 66 D HN -0.011 nan 8.370 nan 0.000 0.450 67 V N 1.196 121.063 119.914 -0.079 0.000 2.295 67 V HA -0.226 3.895 4.120 0.000 0.000 0.246 67 V C 2.537 178.558 176.094 -0.122 0.000 1.049 67 V CA 1.130 63.372 62.300 -0.096 0.000 1.024 67 V CB -0.540 31.198 31.823 -0.142 0.000 0.648 67 V HN 0.121 nan 8.190 nan 0.000 0.447 68 L N 0.634 121.714 121.223 -0.239 0.000 2.013 68 L HA -0.232 4.109 4.340 0.000 0.000 0.212 68 L C 2.489 179.285 176.870 -0.123 0.000 1.073 68 L CA 2.523 57.223 54.840 -0.233 0.000 0.753 68 L CB -0.813 41.027 42.059 -0.365 0.000 0.890 68 L HN 0.330 nan 8.230 nan 0.000 0.432 69 K N -0.504 119.838 120.400 -0.097 0.000 2.063 69 K HA -0.244 4.076 4.320 0.000 0.000 0.208 69 K C 1.940 178.519 176.600 -0.036 0.000 1.048 69 K CA 2.085 58.339 56.287 -0.055 0.000 0.928 69 K CB -0.201 32.275 32.500 -0.039 0.000 0.713 69 K HN 0.528 nan 8.250 nan 0.000 0.442 70 E N 0.146 120.330 120.200 -0.027 0.000 2.077 70 E HA -0.202 4.149 4.350 0.000 0.000 0.193 70 E C 2.101 178.699 176.600 -0.003 0.000 0.989 70 E CA 1.738 58.135 56.400 -0.004 0.000 0.800 70 E CB -0.103 29.606 29.700 0.016 0.000 0.746 70 E HN 0.380 nan 8.360 nan 0.000 0.452 71 M N 0.530 120.126 119.600 -0.007 0.000 2.159 71 M HA -0.169 4.311 4.480 0.000 0.000 0.263 71 M C 2.106 178.383 176.300 -0.038 0.000 1.063 71 M CA 1.423 56.714 55.300 -0.016 0.000 1.110 71 M CB -0.093 32.500 32.600 -0.013 0.000 1.374 71 M HN -0.053 nan 8.290 nan 0.000 0.411 72 K N 0.204 120.579 120.400 -0.042 0.000 2.097 72 K HA -0.036 4.284 4.320 0.000 0.000 0.205 72 K C 2.127 178.712 176.600 -0.026 0.000 1.050 72 K CA 1.264 57.528 56.287 -0.038 0.000 0.938 72 K CB -0.223 32.253 32.500 -0.041 0.000 0.718 72 K HN 0.289 nan 8.250 nan 0.000 0.442 73 A N 1.968 124.775 122.820 -0.022 0.000 1.940 73 A HA -0.203 4.118 4.320 0.000 0.000 0.219 73 A C 1.890 179.464 177.584 -0.017 0.000 1.176 73 A CA 1.565 53.593 52.037 -0.015 0.000 0.631 73 A CB -0.218 18.776 19.000 -0.011 0.000 0.814 73 A HN 0.196 nan 8.150 nan 0.000 0.446 74 K N -0.688 119.698 120.400 -0.023 0.000 2.137 74 K HA 0.141 4.461 4.320 0.000 0.000 0.202 74 K C 2.277 178.856 176.600 -0.035 0.000 1.052 74 K CA 0.774 57.043 56.287 -0.030 0.000 0.961 74 K CB -0.224 32.252 32.500 -0.041 0.000 0.741 74 K HN 0.402 nan 8.250 nan 0.000 0.452 75 A N 1.670 124.469 122.820 -0.036 0.000 1.972 75 A HA -0.157 4.164 4.320 0.000 0.000 0.219 75 A C 2.044 179.621 177.584 -0.012 0.000 1.169 75 A CA 2.027 54.047 52.037 -0.027 0.000 0.635 75 A CB -0.556 18.432 19.000 -0.020 0.000 0.810 75 A HN 0.365 nan 8.150 nan 0.000 0.446 76 S N -0.512 115.181 115.700 -0.011 0.000 2.607 76 S HA -0.068 4.402 4.470 0.000 0.000 0.224 76 S C 1.522 176.118 174.600 -0.006 0.000 0.969 76 S CA 1.295 59.492 58.200 -0.004 0.000 0.927 76 S CB -0.931 62.266 63.200 -0.004 0.000 0.772 76 S HN 0.777 nan 8.310 nan 0.000 0.533 77 T N -0.876 113.671 114.554 -0.012 0.000 3.081 77 T HA 0.246 4.596 4.350 0.000 0.000 0.255 77 T C 0.512 175.203 174.700 -0.013 0.000 1.113 77 T CA -0.160 61.932 62.100 -0.012 0.000 1.082 77 T CB -0.449 68.410 68.868 -0.016 0.000 0.939 77 T HN 0.178 nan 8.240 nan 0.000 0.506 78 V N 1.907 121.812 119.914 -0.015 0.000 2.583 78 V HA 0.398 4.519 4.120 0.000 0.000 0.287 78 V C 0.091 176.182 176.094 -0.006 0.000 1.051 78 V CA -0.809 61.481 62.300 -0.017 0.000 1.010 78 V CB 1.189 32.996 31.823 -0.026 0.000 0.988 78 V HN 0.385 nan 8.190 nan 0.000 0.478 79 K N 3.427 123.823 120.400 -0.006 0.000 2.358 79 K HA 0.743 5.064 4.320 0.000 0.000 0.260 79 K C -0.624 175.977 176.600 0.001 0.000 0.956 79 K CA -0.376 55.912 56.287 0.002 0.000 0.834 79 K CB 1.426 33.928 32.500 0.004 0.000 1.102 79 K HN 0.856 nan 8.250 nan 0.000 0.431 80 A N 3.955 126.778 122.820 0.006 0.000 2.355 80 A HA 0.521 4.841 4.320 0.000 0.000 0.324 80 A C -1.223 176.373 177.584 0.021 0.000 1.117 80 A CA -0.940 51.101 52.037 0.006 0.000 0.785 80 A CB 0.828 19.825 19.000 -0.005 0.000 1.254 80 A HN 0.825 nan 8.150 nan 0.000 0.453 81 K N 1.298 121.714 120.400 0.027 0.000 2.138 81 K HA 0.674 4.994 4.320 0.000 0.000 0.263 81 K C -0.946 175.677 176.600 0.038 0.000 0.965 81 K CA -0.717 55.589 56.287 0.031 0.000 0.868 81 K CB 1.409 33.924 32.500 0.026 0.000 1.083 81 K HN 0.362 nan 8.250 nan 0.000 0.443 82 L N 3.495 124.737 121.223 0.032 0.000 2.418 82 L HA 0.150 4.491 4.340 0.000 0.000 0.274 82 L C -0.841 176.007 176.870 -0.036 0.000 1.135 82 L CA -0.210 54.639 54.840 0.015 0.000 0.870 82 L CB 0.200 42.273 42.059 0.025 0.000 1.154 82 L HN 0.623 nan 8.230 nan 0.000 0.462 83 L N 4.067 125.256 121.223 -0.055 0.000 2.417 83 L HA 0.312 4.652 4.340 0.000 0.000 0.268 83 L C 0.633 177.390 176.870 -0.188 0.000 1.158 83 L CA 0.509 55.293 54.840 -0.094 0.000 0.819 83 L CB 1.143 43.155 42.059 -0.078 0.000 1.112 83 L HN 0.852 nan 8.230 nan 0.000 0.458 84 S N 1.582 117.183 115.700 -0.165 0.000 2.614 84 S HA 0.230 4.701 4.470 0.000 0.000 0.265 84 S C 1.321 175.778 174.600 -0.238 0.000 1.303 84 S CA -0.699 57.383 58.200 -0.196 0.000 1.000 84 S CB 0.933 64.056 63.200 -0.128 0.000 0.935 84 S HN 0.345 nan 8.310 nan 0.000 0.551 85 V N 1.878 121.625 119.914 -0.278 0.000 2.252 85 V HA -0.210 3.910 4.120 0.000 0.000 0.249 85 V C 2.645 178.622 176.094 -0.196 0.000 1.056 85 V CA 2.518 64.642 62.300 -0.293 0.000 1.022 85 V CB -1.487 30.117 31.823 -0.366 0.000 0.641 85 V HN 0.900 nan 8.190 nan 0.000 0.445 86 E N 0.266 120.378 120.200 -0.145 0.000 2.033 86 E HA -0.261 4.089 4.350 0.000 0.000 0.199 86 E C 2.206 178.732 176.600 -0.123 0.000 1.011 86 E CA 1.913 58.245 56.400 -0.112 0.000 0.815 86 E CB -0.366 29.284 29.700 -0.082 0.000 0.755 86 E HN 0.676 nan 8.360 nan 0.000 0.451 87 E N -0.087 120.035 120.200 -0.130 0.000 2.085 87 E HA -0.220 4.130 4.350 0.000 0.000 0.194 87 E C 2.018 178.502 176.600 -0.193 0.000 0.994 87 E CA 1.062 57.376 56.400 -0.144 0.000 0.801 87 E CB -0.187 29.434 29.700 -0.131 0.000 0.743 87 E HN 0.309 nan 8.360 nan 0.000 0.453 88 A N 0.400 123.100 122.820 -0.199 0.000 1.930 88 A HA -0.169 4.151 4.320 0.000 0.000 0.217 88 A C 2.362 179.837 177.584 -0.182 0.000 1.175 88 A CA 1.049 52.958 52.037 -0.213 0.000 0.627 88 A CB -0.649 18.240 19.000 -0.185 0.000 0.815 88 A HN 0.368 nan 8.150 nan 0.000 0.443 89 C N -0.187 119.022 119.300 -0.153 0.000 2.440 89 C HA -0.025 4.435 4.460 0.000 0.000 0.278 89 C C 2.472 177.387 174.990 -0.126 0.000 1.295 89 C CA 0.989 59.933 59.018 -0.124 0.000 1.738 89 C CB -0.705 26.970 27.740 -0.109 0.000 1.987 89 C HN 0.470 nan 8.230 nan 0.000 0.492 90 K N 0.947 121.272 120.400 -0.126 0.000 2.442 90 K HA 0.079 4.399 4.320 0.000 0.000 0.198 90 K C 1.436 177.971 176.600 -0.107 0.000 1.042 90 K CA 0.818 57.045 56.287 -0.100 0.000 0.958 90 K CB -0.324 32.125 32.500 -0.084 0.000 0.766 90 K HN 0.555 nan 8.250 nan 0.000 0.474 91 L N 0.735 121.847 121.223 -0.184 0.000 2.592 91 L HA 0.038 4.378 4.340 0.000 0.000 0.227 91 L C 0.292 177.038 176.870 -0.208 0.000 1.127 91 L CA 0.098 54.788 54.840 -0.251 0.000 0.884 91 L CB 0.027 41.827 42.059 -0.431 0.000 1.065 91 L HN -0.112 nan 8.230 nan 0.000 0.457 92 T N 1.780 116.225 114.554 -0.181 0.000 2.794 92 T HA 0.222 4.573 4.350 0.000 0.000 0.296 92 T C -2.309 172.201 174.700 -0.318 0.000 0.949 92 T CA -1.163 60.816 62.100 -0.202 0.000 1.101 92 T CB 1.048 69.825 68.868 -0.153 0.000 0.905 92 T HN -0.142 nan 8.240 nan 0.000 0.516 93 P HA 0.102 nan 4.420 nan 0.000 0.266 93 P C -1.900 174.986 177.300 -0.690 0.000 1.195 93 P CA -1.211 61.472 63.100 -0.695 0.000 0.768 93 P CB 0.165 31.428 31.700 -0.728 0.000 0.838 94 P HA -0.129 nan 4.420 nan 0.000 0.221 94 P C 0.565 177.702 177.300 -0.272 0.000 1.150 94 P CA 1.498 64.335 63.100 -0.438 0.000 0.800 94 P CB -0.384 31.092 31.700 -0.373 0.000 0.787 95 H N -3.668 115.295 119.070 -0.179 0.000 2.517 95 H HA 0.400 4.956 4.556 0.000 0.000 0.282 95 H C 0.604 175.864 175.328 -0.113 0.000 1.023 95 H CA -0.605 55.374 56.048 -0.115 0.000 1.169 95 H CB -0.708 29.003 29.762 -0.086 0.000 1.454 95 H HN -0.149 nan 8.280 nan 0.000 0.556 96 S N 0.676 116.226 115.700 -0.251 0.000 2.579 96 S HA 0.450 4.920 4.470 0.000 0.000 0.275 96 S C 0.692 175.232 174.600 -0.101 0.000 1.345 96 S CA -0.302 57.791 58.200 -0.179 0.000 1.031 96 S CB -0.006 63.065 63.200 -0.214 0.000 0.892 96 S HN 0.723 nan 8.310 nan 0.000 0.529 97 A N 4.412 127.165 122.820 -0.110 0.000 2.524 97 A HA 0.258 4.578 4.320 0.000 0.000 0.250 97 A C 0.543 178.110 177.584 -0.029 0.000 1.078 97 A CA -0.276 51.725 52.037 -0.060 0.000 0.761 97 A CB -0.264 18.689 19.000 -0.078 0.000 1.012 97 A HN 0.860 nan 8.150 nan 0.000 0.500 98 K N 2.302 122.682 120.400 -0.033 0.000 2.440 98 K HA 0.227 4.547 4.320 0.000 0.000 0.270 98 K C 0.318 176.847 176.600 -0.118 0.000 0.980 98 K CA 0.146 56.386 56.287 -0.079 0.000 0.953 98 K CB 0.329 32.786 32.500 -0.072 0.000 0.925 98 K HN 0.421 nan 8.250 nan 0.000 0.497 99 S N 0.491 116.020 115.700 -0.285 0.000 2.592 99 S HA 0.080 4.550 4.470 0.000 0.000 0.271 99 S C 0.536 174.958 174.600 -0.297 0.000 1.326 99 S CA -0.646 57.345 58.200 -0.349 0.000 1.024 99 S CB 0.716 63.370 63.200 -0.908 0.000 0.921 99 S HN 0.677 nan 8.310 nan 0.000 0.527 100 K N 2.072 122.288 120.400 -0.305 0.000 2.525 100 K HA 0.063 4.383 4.320 0.000 0.000 0.192 100 K C -0.242 175.958 176.600 -0.667 0.000 1.029 100 K CA 0.760 56.751 56.287 -0.494 0.000 1.029 100 K CB -0.051 32.072 32.500 -0.628 0.000 0.814 100 K HN 0.585 nan 8.250 nan 0.000 0.503 101 F N -0.164 119.613 119.950 -0.288 0.000 2.750 101 F HA 0.262 4.789 4.527 0.000 0.000 0.297 101 F C 1.209 176.911 175.800 -0.162 0.000 1.138 101 F CA -0.313 57.528 58.000 -0.265 0.000 1.346 101 F CB 0.985 39.676 39.000 -0.516 0.000 0.965 101 F HN 0.082 nan 8.300 nan 0.000 0.514 102 G N -0.025 108.735 108.800 -0.065 0.000 2.194 102 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 102 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 102 G C -0.090 174.864 174.900 0.090 0.000 0.987 102 G CA 0.108 45.224 45.100 0.026 0.000 0.635 102 G HN 0.488 nan 8.290 nan 0.000 0.520 103 Y N -0.792 119.506 120.300 -0.004 0.000 2.602 103 Y HA 0.842 5.392 4.550 0.000 0.000 0.342 103 Y C 0.531 176.433 175.900 0.003 0.000 1.029 103 Y CA -1.051 57.050 58.100 0.001 0.000 1.080 103 Y CB 1.172 39.636 38.460 0.007 0.000 1.284 103 Y HN 0.523 nan 8.280 nan 0.000 0.485 104 G N -0.319 108.554 108.800 0.121 0.000 3.140 104 G HA2 0.511 4.471 3.960 0.000 0.000 0.271 104 G HA3 0.511 4.471 3.960 0.000 0.000 0.271 104 G C 0.184 175.128 174.900 0.073 0.000 1.370 104 G CA -0.783 44.331 45.100 0.024 0.000 1.014 104 G HN 1.068 nan 8.290 nan 0.000 0.541 105 A N -0.279 122.540 122.820 -0.002 0.000 1.883 105 A HA -0.038 4.283 4.320 0.000 0.000 0.217 105 A C 2.165 179.721 177.584 -0.047 0.000 1.186 105 A CA 2.144 54.157 52.037 -0.040 0.000 0.624 105 A CB -0.444 18.491 19.000 -0.108 0.000 0.822 105 A HN 0.561 nan 8.150 nan 0.000 0.444 106 K N -0.252 120.123 120.400 -0.041 0.000 2.217 106 K HA -0.077 4.243 4.320 0.000 0.000 0.202 106 K C 1.428 178.018 176.600 -0.017 0.000 1.051 106 K CA 1.205 57.464 56.287 -0.046 0.000 0.952 106 K CB -0.085 32.391 32.500 -0.040 0.000 0.736 106 K HN 0.484 nan 8.250 nan 0.000 0.453 107 D N 0.294 120.708 120.400 0.025 0.000 2.117 107 D HA -0.136 4.504 4.640 0.000 0.000 0.198 107 D C 1.936 178.245 176.300 0.015 0.000 0.982 107 D CA 1.131 55.155 54.000 0.040 0.000 0.828 107 D CB -0.096 40.771 40.800 0.112 0.000 0.967 107 D HN -0.045 nan 8.370 nan 0.000 0.464 108 V N 1.537 121.478 119.914 0.046 0.000 2.261 108 V HA -0.233 3.887 4.120 0.000 0.000 0.246 108 V C 2.581 178.646 176.094 -0.047 0.000 1.047 108 V CA 1.507 63.808 62.300 0.002 0.000 1.015 108 V CB -0.417 31.438 31.823 0.053 0.000 0.642 108 V HN 0.121 nan 8.190 nan 0.000 0.446 109 R N 1.137 121.600 120.500 -0.061 0.000 2.083 109 R HA -0.167 4.173 4.340 0.000 0.000 0.237 109 R C 1.809 178.070 176.300 -0.065 0.000 1.137 109 R CA 1.919 57.968 56.100 -0.085 0.000 0.951 109 R CB -0.574 29.655 30.300 -0.118 0.000 0.851 109 R HN 0.827 nan 8.270 nan 0.000 0.434 110 N N 1.033 119.703 118.700 -0.050 0.000 2.314 110 N HA 0.020 4.760 4.740 0.000 0.000 0.200 110 N C -0.205 175.280 175.510 -0.041 0.000 1.135 110 N CA -0.018 53.007 53.050 -0.041 0.000 0.835 110 N CB 0.205 38.673 38.487 -0.031 0.000 0.989 110 N HN 0.096 nan 8.380 nan 0.000 0.478 111 L N 0.856 122.049 121.223 -0.050 0.000 3.608 111 L HA -0.228 4.112 4.340 0.000 0.000 0.422 111 L C 0.360 177.198 176.870 -0.053 0.000 1.260 111 L CA 0.148 54.954 54.840 -0.058 0.000 0.889 111 L CB -2.674 39.354 42.059 -0.053 0.000 1.821 111 L HN 0.410 nan 8.230 nan 0.000 0.884 112 S N -0.814 114.854 115.700 -0.053 0.000 2.568 112 S HA 0.299 4.769 4.470 0.000 0.000 0.282 112 S C 1.537 176.097 174.600 -0.066 0.000 1.338 112 S CA 0.007 58.179 58.200 -0.047 0.000 1.045 112 S CB 1.736 64.916 63.200 -0.032 0.000 0.873 112 S HN 0.616 nan 8.310 nan 0.000 0.516 113 S N 2.696 118.368 115.700 -0.047 0.000 2.399 113 S HA -0.172 4.298 4.470 0.000 0.000 0.231 113 S C 1.717 176.279 174.600 -0.064 0.000 1.022 113 S CA 1.170 59.344 58.200 -0.044 0.000 0.983 113 S CB -0.585 62.600 63.200 -0.026 0.000 0.803 113 S HN 0.834 nan 8.310 nan 0.000 0.480 114 K N 1.256 121.614 120.400 -0.071 0.000 2.057 114 K HA -0.004 4.316 4.320 0.000 0.000 0.207 114 K C 2.398 178.827 176.600 -0.287 0.000 1.049 114 K CA 1.186 57.420 56.287 -0.088 0.000 0.931 114 K CB -0.582 31.907 32.500 -0.018 0.000 0.714 114 K HN 0.494 nan 8.250 nan 0.000 0.440 115 A N 0.508 123.076 122.820 -0.420 0.000 1.855 115 A HA -0.102 4.218 4.320 0.000 0.000 0.215 115 A C 2.226 179.526 177.584 -0.474 0.000 1.191 115 A CA 1.508 53.040 52.037 -0.842 0.000 0.613 115 A CB -0.681 18.036 19.000 -0.471 0.000 0.829 115 A HN 0.144 nan 8.150 nan 0.000 0.442 116 V N 0.846 120.625 119.914 -0.226 0.000 2.392 116 V HA -0.313 3.807 4.120 0.000 0.000 0.249 116 V C 2.177 178.275 176.094 0.007 0.000 1.059 116 V CA 2.339 64.575 62.300 -0.107 0.000 1.051 116 V CB -1.217 30.587 31.823 -0.031 0.000 0.658 116 V HN 0.631 nan 8.190 nan 0.000 0.455 117 N N -1.189 117.515 118.700 0.006 0.000 2.188 117 N HA -0.192 4.548 4.740 0.000 0.000 0.184 117 N C 2.000 177.547 175.510 0.062 0.000 1.018 117 N CA 0.997 54.088 53.050 0.068 0.000 0.858 117 N CB -0.205 38.297 38.487 0.024 0.000 0.989 117 N HN 0.582 nan 8.380 nan 0.000 0.426 118 H N 1.051 120.062 119.070 -0.098 0.000 2.389 118 H HA -0.006 4.551 4.556 0.000 0.000 0.299 118 H C 2.005 177.304 175.328 -0.048 0.000 1.081 118 H CA 1.017 57.023 56.048 -0.071 0.000 1.345 118 H CB 0.116 29.863 29.762 -0.026 0.000 1.393 118 H HN 0.208 nan 8.280 nan 0.000 0.520 119 I N 0.280 120.794 120.570 -0.094 0.000 2.286 119 I HA -0.286 3.884 4.170 0.000 0.000 0.248 119 I C 2.573 178.611 176.117 -0.131 0.000 1.115 119 I CA 0.936 62.159 61.300 -0.128 0.000 1.392 119 I CB -0.391 37.511 38.000 -0.163 0.000 1.065 119 I HN 0.341 nan 8.210 nan 0.000 0.418 120 H N 0.322 119.355 119.070 -0.063 0.000 2.353 120 H HA -0.108 4.448 4.556 0.000 0.000 0.300 120 H C 2.589 177.931 175.328 0.022 0.000 1.090 120 H CA 1.956 57.999 56.048 -0.008 0.000 1.327 120 H CB -0.121 29.622 29.762 -0.032 0.000 1.383 120 H HN 0.398 nan 8.280 nan 0.000 0.508 121 S N 0.103 115.829 115.700 0.043 0.000 2.414 121 S HA -0.050 4.420 4.470 0.000 0.000 0.227 121 S C 2.350 176.884 174.600 -0.110 0.000 1.022 121 S CA 0.824 59.001 58.200 -0.038 0.000 0.958 121 S CB -0.702 62.447 63.200 -0.084 0.000 0.797 121 S HN 0.061 nan 8.310 nan 0.000 0.493 122 V N 1.029 120.820 119.914 -0.205 0.000 2.358 122 V HA -0.112 4.008 4.120 0.000 0.000 0.246 122 V C 2.209 178.288 176.094 -0.024 0.000 1.047 122 V CA 1.721 63.912 62.300 -0.180 0.000 1.035 122 V CB -0.904 30.775 31.823 -0.240 0.000 0.658 122 V HN 0.728 nan 8.190 nan 0.000 0.452 123 W N 1.240 122.463 121.300 -0.129 0.000 2.355 123 W HA -0.223 4.437 4.660 0.000 0.000 0.309 123 W C 2.473 178.960 176.519 -0.053 0.000 1.206 123 W CA 2.200 59.496 57.345 -0.081 0.000 1.284 123 W CB -0.121 29.292 29.460 -0.078 0.000 1.145 123 W HN 0.222 nan 8.180 nan 0.000 0.502 124 K N 0.508 120.952 120.400 0.073 0.000 2.057 124 K HA -0.267 4.054 4.320 0.000 0.000 0.207 124 K C 1.773 178.306 176.600 -0.111 0.000 1.049 124 K CA 2.271 58.549 56.287 -0.015 0.000 0.931 124 K CB -0.593 31.939 32.500 0.053 0.000 0.714 124 K HN -0.000 nan 8.250 nan 0.000 0.440 125 D N 0.039 120.378 120.400 -0.101 0.000 2.178 125 D HA -0.136 4.504 4.640 0.000 0.000 0.201 125 D C 1.820 178.026 176.300 -0.155 0.000 0.980 125 D CA 0.861 54.794 54.000 -0.111 0.000 0.842 125 D CB 0.104 40.845 40.800 -0.098 0.000 0.948 125 D HN 0.198 nan 8.370 nan 0.000 0.472 126 L N -0.128 120.960 121.223 -0.225 0.000 2.093 126 L HA -0.108 4.233 4.340 0.000 0.000 0.208 126 L C 2.365 179.043 176.870 -0.320 0.000 1.085 126 L CA 0.620 55.287 54.840 -0.289 0.000 0.755 126 L CB -0.285 41.539 42.059 -0.391 0.000 0.904 126 L HN 0.208 nan 8.230 nan 0.000 0.435 127 L N -0.815 120.182 121.223 -0.377 0.000 2.217 127 L HA -0.148 4.192 4.340 0.000 0.000 0.211 127 L C 2.163 178.932 176.870 -0.168 0.000 1.107 127 L CA 1.144 55.806 54.840 -0.296 0.000 0.783 127 L CB -0.358 41.527 42.059 -0.290 0.000 0.919 127 L HN 0.327 nan 8.230 nan 0.000 0.442 128 E N -1.157 118.960 120.200 -0.138 0.000 2.276 128 E HA -0.032 4.318 4.350 0.000 0.000 0.193 128 E C 0.239 176.792 176.600 -0.078 0.000 0.983 128 E CA 0.108 56.455 56.400 -0.089 0.000 0.861 128 E CB 0.464 30.123 29.700 -0.069 0.000 0.817 128 E HN 0.167 nan 8.360 nan 0.000 0.485 129 D N 0.365 120.711 120.400 -0.091 0.000 2.492 129 D HA 0.071 4.711 4.640 0.000 0.000 0.248 129 D C -0.262 175.989 176.300 -0.081 0.000 1.101 129 D CA -0.267 53.690 54.000 -0.073 0.000 0.840 129 D CB 1.529 42.290 40.800 -0.065 0.000 1.209 129 D HN -0.048 nan 8.370 nan 0.000 0.524 130 T N 0.471 114.987 114.554 -0.063 0.000 3.228 130 T HA 0.257 4.607 4.350 0.000 0.000 0.278 130 T C 1.079 175.753 174.700 -0.043 0.000 1.014 130 T CA 0.114 62.178 62.100 -0.061 0.000 0.904 130 T CB -0.241 68.596 68.868 -0.053 0.000 1.110 130 T HN 0.213 nan 8.240 nan 0.000 0.541 131 V N -3.488 116.404 119.914 -0.038 0.000 3.193 131 V HA 0.357 4.477 4.120 0.000 0.000 0.237 131 V C 0.579 176.665 176.094 -0.014 0.000 1.447 131 V CA -0.148 62.139 62.300 -0.022 0.000 1.227 131 V CB -0.299 31.514 31.823 -0.018 0.000 1.040 131 V HN 0.271 nan 8.190 nan 0.000 0.458 132 T N 4.819 119.362 114.554 -0.018 0.000 2.751 132 T HA 0.349 4.699 4.350 0.000 0.000 0.290 132 T C -2.467 172.231 174.700 -0.005 0.000 0.919 132 T CA -0.341 61.755 62.100 -0.006 0.000 1.136 132 T CB 0.600 69.464 68.868 -0.008 0.000 0.875 132 T HN 0.343 nan 8.240 nan 0.000 0.532 133 P HA 0.112 nan 4.420 nan 0.000 0.265 133 P C -0.210 177.088 177.300 -0.004 0.000 1.187 133 P CA -0.006 63.102 63.100 0.012 0.000 0.766 133 P CB 0.391 32.134 31.700 0.072 0.000 0.820 134 I N 2.064 122.615 120.570 -0.031 0.000 2.385 134 I HA 0.149 4.319 4.170 0.000 0.000 0.294 134 I C 0.818 176.923 176.117 -0.019 0.000 0.988 134 I CA -0.499 60.790 61.300 -0.019 0.000 1.265 134 I CB 0.927 38.905 38.000 -0.036 0.000 1.388 134 I HN 0.315 nan 8.210 nan 0.000 0.480 135 D N 4.102 124.509 120.400 0.010 0.000 2.458 135 D HA 0.101 4.741 4.640 0.000 0.000 0.243 135 D C -0.303 175.974 176.300 -0.039 0.000 1.146 135 D CA 0.361 54.358 54.000 -0.006 0.000 0.877 135 D CB 0.674 41.490 40.800 0.026 0.000 1.176 135 D HN 0.587 nan 8.370 nan 0.000 0.461 136 T N 0.077 114.579 114.554 -0.086 0.000 2.887 136 T HA 0.565 4.915 4.350 0.000 0.000 0.288 136 T C -0.262 174.296 174.700 -0.236 0.000 1.021 136 T CA -0.990 61.020 62.100 -0.150 0.000 1.000 136 T CB 1.668 70.470 68.868 -0.111 0.000 1.034 136 T HN 0.199 nan 8.240 nan 0.000 0.467 137 T N 3.140 117.401 114.554 -0.489 0.000 2.799 137 T HA 0.513 4.863 4.350 0.000 0.000 0.286 137 T C -0.161 174.262 174.700 -0.462 0.000 0.973 137 T CA -0.589 61.182 62.100 -0.549 0.000 1.035 137 T CB 0.611 68.974 68.868 -0.842 0.000 0.932 137 T HN 0.730 nan 8.240 nan 0.000 0.469 138 I N 4.513 124.980 120.570 -0.171 0.000 2.321 138 I HA 0.444 4.614 4.170 0.000 0.000 0.291 138 I C -0.664 175.472 176.117 0.031 0.000 0.998 138 I CA -0.671 60.617 61.300 -0.020 0.000 1.227 138 I CB 0.477 38.517 38.000 0.068 0.000 1.368 138 I HN 0.407 nan 8.210 nan 0.000 0.466 139 M N 6.158 125.829 119.600 0.118 0.000 2.690 139 M HA 0.547 5.027 4.480 0.000 0.000 0.302 139 M C -0.608 175.756 176.300 0.107 0.000 1.234 139 M CA -0.707 54.675 55.300 0.137 0.000 0.853 139 M CB 1.929 34.676 32.600 0.244 0.000 1.748 139 M HN 0.573 nan 8.290 nan 0.000 0.469 140 A N 1.801 124.666 122.820 0.076 0.000 2.260 140 A HA 0.509 4.830 4.320 0.000 0.000 0.314 140 A C -0.261 177.358 177.584 0.060 0.000 1.257 140 A CA -0.634 51.438 52.037 0.058 0.000 0.871 140 A CB 0.349 19.368 19.000 0.032 0.000 1.166 140 A HN 0.764 nan 8.150 nan 0.000 0.522 141 K N 1.899 122.336 120.400 0.061 0.000 2.382 141 K HA 0.060 4.380 4.320 0.000 0.000 0.275 141 K C -0.538 176.066 176.600 0.007 0.000 1.009 141 K CA 0.303 56.611 56.287 0.035 0.000 0.970 141 K CB 0.416 32.940 32.500 0.040 0.000 0.934 141 K HN 0.768 nan 8.250 nan 0.000 0.479 142 N N 2.751 121.427 118.700 -0.041 0.000 2.500 142 N HA 0.088 4.828 4.740 0.000 0.000 0.236 142 N C -1.180 174.194 175.510 -0.227 0.000 1.022 142 N CA -0.280 52.706 53.050 -0.106 0.000 0.935 142 N CB 0.930 39.356 38.487 -0.102 0.000 1.147 142 N HN 0.383 nan 8.380 nan 0.000 0.512 143 E N 1.021 121.072 120.200 -0.248 0.000 2.195 143 E HA 0.402 4.752 4.350 0.000 0.000 0.271 143 E C -0.730 175.425 176.600 -0.742 0.000 0.923 143 E CA -0.915 55.203 56.400 -0.469 0.000 0.790 143 E CB 2.153 31.619 29.700 -0.390 0.000 1.155 143 E HN 0.132 nan 8.360 nan 0.000 0.402 144 V N 3.754 123.109 119.914 -0.932 0.000 2.481 144 V HA 0.454 4.574 4.120 0.000 0.000 0.286 144 V C -0.570 174.883 176.094 -1.068 0.000 1.042 144 V CA -0.226 61.539 62.300 -0.892 0.000 0.928 144 V CB 0.115 31.524 31.823 -0.691 0.000 0.986 144 V HN 0.524 nan 8.190 nan 0.000 0.462 145 F N 1.886 121.495 119.950 -0.567 0.000 2.726 145 F HA 0.640 5.167 4.527 0.000 0.000 0.324 145 F C 0.027 175.688 175.800 -0.232 0.000 1.140 145 F CA -0.775 56.990 58.000 -0.392 0.000 0.964 145 F CB 1.342 40.107 39.000 -0.392 0.000 1.399 145 F HN 0.564 nan 8.300 nan 0.000 0.491 146 C N 2.564 121.997 119.300 0.222 0.000 2.376 146 C HA 0.820 5.280 4.460 0.000 0.000 0.335 146 C C -0.109 175.090 174.990 0.349 0.000 1.229 146 C CA -0.708 58.465 59.018 0.257 0.000 1.867 146 C CB 0.054 27.886 27.740 0.153 0.000 2.319 146 C HN 0.717 nan 8.230 nan 0.000 0.515 147 V N 4.662 124.789 119.914 0.356 0.000 2.872 147 V HA 0.373 4.493 4.120 0.000 0.000 0.307 147 V C -0.215 175.944 176.094 0.108 0.000 1.072 147 V CA 0.152 62.577 62.300 0.209 0.000 1.148 147 V CB 0.435 32.308 31.823 0.085 0.000 0.954 147 V HN 1.047 nan 8.190 nan 0.000 0.490 155 K N 3.189 123.618 120.400 0.049 0.000 2.172 155 K HA 0.369 4.689 4.320 0.000 0.000 0.276 155 K C -2.159 174.484 176.600 0.072 0.000 1.013 155 K CA -1.652 54.623 56.287 -0.020 0.000 0.913 155 K CB 0.811 33.150 32.500 -0.269 0.000 1.055 155 K HN 0.235 nan 8.250 nan 0.000 0.461 156 P HA 0.078 nan 4.420 nan 0.000 0.277 156 P C -0.817 176.530 177.300 0.078 0.000 1.240 156 P CA -0.536 62.594 63.100 0.051 0.000 0.798 156 P CB 0.868 32.575 31.700 0.013 0.000 0.979 157 A N 3.606 126.479 122.820 0.087 0.000 2.520 157 A HA 0.101 4.421 4.320 0.000 0.000 0.235 157 A C 0.640 178.272 177.584 0.080 0.000 1.065 157 A CA -0.015 52.081 52.037 0.098 0.000 0.764 157 A CB -0.212 18.831 19.000 0.071 0.000 1.002 157 A HN 0.458 nan 8.150 nan 0.000 0.502 158 R N 0.473 121.035 120.500 0.103 0.000 2.500 158 R HA 0.458 4.799 4.340 0.000 0.000 0.275 158 R C -0.878 175.473 176.300 0.086 0.000 1.051 158 R CA -0.400 55.760 56.100 0.099 0.000 1.088 158 R CB 0.650 31.025 30.300 0.125 0.000 1.063 158 R HN 0.656 nan 8.270 nan 0.000 0.511 159 L N 2.938 124.214 121.223 0.088 0.000 2.307 159 L HA 0.490 4.830 4.340 0.000 0.000 0.282 159 L C -0.103 176.851 176.870 0.141 0.000 1.051 159 L CA -0.767 54.129 54.840 0.092 0.000 0.804 159 L CB 1.074 43.167 42.059 0.057 0.000 1.197 159 L HN 0.435 nan 8.230 nan 0.000 0.431 160 I N 3.185 123.856 120.570 0.169 0.000 2.378 160 I HA 0.480 4.650 4.170 0.000 0.000 0.291 160 I C -0.773 175.519 176.117 0.292 0.000 0.992 160 I CA -0.278 61.163 61.300 0.236 0.000 1.154 160 I CB 1.724 39.864 38.000 0.233 0.000 1.315 160 I HN 0.238 nan 8.210 nan 0.000 0.448 161 V N 8.927 129.012 119.914 0.284 0.000 2.409 161 V HA 0.599 4.719 4.120 0.000 0.000 0.291 161 V C -0.763 175.498 176.094 0.278 0.000 1.020 161 V CA -0.475 61.943 62.300 0.197 0.000 0.848 161 V CB 1.077 33.000 31.823 0.166 0.000 0.990 161 V HN 0.607 nan 8.190 nan 0.000 0.430 162 F N 5.039 125.039 119.950 0.083 0.000 2.641 162 F HA 0.902 5.429 4.527 0.000 0.000 0.308 162 F C -3.102 172.739 175.800 0.069 0.000 1.105 162 F CA -2.532 55.517 58.000 0.081 0.000 0.964 162 F CB 1.650 40.695 39.000 0.075 0.000 1.294 162 F HN 0.304 nan 8.300 nan 0.000 0.442 163 P HA 0.168 nan 4.420 nan 0.000 0.282 163 P C -1.019 176.417 177.300 0.227 0.000 1.287 163 P CA -0.113 63.060 63.100 0.122 0.000 0.792 163 P CB 1.055 32.828 31.700 0.122 0.000 1.163 164 D N -0.888 119.622 120.400 0.184 0.000 2.382 164 D HA -0.033 4.607 4.640 0.000 0.000 0.240 164 D C 1.402 177.839 176.300 0.228 0.000 1.146 164 D CA -0.347 53.790 54.000 0.227 0.000 0.897 164 D CB 0.268 41.251 40.800 0.306 0.000 1.197 164 D HN 0.081 nan 8.370 nan 0.000 0.432 165 L N 3.963 125.297 121.223 0.186 0.000 2.010 165 L HA -0.138 4.203 4.340 0.000 0.000 0.219 165 L C 2.099 179.098 176.870 0.214 0.000 1.077 165 L CA 2.787 57.718 54.840 0.151 0.000 0.773 165 L CB -1.349 40.748 42.059 0.063 0.000 0.892 165 L HN 0.708 nan 8.230 nan 0.000 0.436 166 G N -1.307 107.685 108.800 0.321 0.000 2.505 166 G HA2 -0.261 3.700 3.960 0.000 0.000 0.220 166 G HA3 -0.261 3.700 3.960 0.000 0.000 0.220 166 G C 1.562 176.570 174.900 0.179 0.000 1.145 166 G CA 1.397 46.706 45.100 0.348 0.000 0.761 166 G HN 0.411 nan 8.290 nan 0.000 0.571 167 V N 0.671 120.683 119.914 0.163 0.000 2.358 167 V HA -0.165 3.955 4.120 0.000 0.000 0.246 167 V C 2.920 179.090 176.094 0.126 0.000 1.047 167 V CA 1.991 64.361 62.300 0.117 0.000 1.035 167 V CB -0.485 31.398 31.823 0.100 0.000 0.658 167 V HN 0.340 nan 8.190 nan 0.000 0.452 168 R N -0.212 120.371 120.500 0.139 0.000 2.091 168 R HA -0.131 4.209 4.340 0.000 0.000 0.238 168 R C 2.257 178.609 176.300 0.087 0.000 1.136 168 R CA 1.535 57.708 56.100 0.122 0.000 0.959 168 R CB -0.692 29.672 30.300 0.107 0.000 0.856 168 R HN 0.425 nan 8.270 nan 0.000 0.437 169 V N 0.527 120.483 119.914 0.071 0.000 2.343 169 V HA -0.315 3.806 4.120 0.000 0.000 0.247 169 V C 2.522 178.631 176.094 0.024 0.000 1.051 169 V CA 1.604 63.915 62.300 0.018 0.000 1.036 169 V CB -0.500 31.326 31.823 0.005 0.000 0.654 169 V HN 0.462 nan 8.190 nan 0.000 0.451 170 C N -0.235 119.119 119.300 0.090 0.000 2.425 170 C HA -0.141 4.319 4.460 0.000 0.000 0.277 170 C C 2.687 177.824 174.990 0.244 0.000 1.280 170 C CA 0.960 60.099 59.018 0.202 0.000 1.744 170 C CB -0.977 26.931 27.740 0.280 0.000 1.989 170 C HN 0.624 nan 8.230 nan 0.000 0.491 171 E N 0.741 121.051 120.200 0.183 0.000 2.058 171 E HA -0.246 4.104 4.350 0.000 0.000 0.194 171 E C 2.153 178.860 176.600 0.179 0.000 0.997 171 E CA 1.332 57.853 56.400 0.202 0.000 0.801 171 E CB -0.172 29.657 29.700 0.215 0.000 0.746 171 E HN 0.637 nan 8.360 nan 0.000 0.450 172 K N 0.282 120.756 120.400 0.123 0.000 2.063 172 K HA -0.158 4.162 4.320 0.000 0.000 0.208 172 K C 2.203 178.848 176.600 0.076 0.000 1.048 172 K CA 1.506 57.852 56.287 0.098 0.000 0.928 172 K CB -0.168 32.315 32.500 -0.028 0.000 0.713 172 K HN 0.124 nan 8.250 nan 0.000 0.442 173 M N 0.277 119.881 119.600 0.006 0.000 2.065 173 M HA -0.207 4.274 4.480 0.000 0.000 0.259 173 M C 2.439 178.765 176.300 0.043 0.000 1.069 173 M CA 1.953 57.193 55.300 -0.100 0.000 1.110 173 M CB -0.329 32.025 32.600 -0.410 0.000 1.328 173 M HN 0.255 nan 8.290 nan 0.000 0.405 174 A N -0.784 122.171 122.820 0.226 0.000 1.935 174 A HA 0.067 4.387 4.320 0.000 0.000 0.214 174 A C 1.848 179.517 177.584 0.141 0.000 1.178 174 A CA 1.105 53.311 52.037 0.281 0.000 0.640 174 A CB -0.214 19.004 19.000 0.364 0.000 0.825 174 A HN 0.484 nan 8.150 nan 0.000 0.447 175 L N -2.854 118.440 121.223 0.119 0.000 2.920 175 L HA 0.196 4.537 4.340 0.000 0.000 0.257 175 L C 1.835 178.720 176.870 0.025 0.000 1.150 175 L CA 0.014 54.863 54.840 0.015 0.000 0.959 175 L CB 0.115 42.164 42.059 -0.017 0.000 1.321 175 L HN 0.471 nan 8.230 nan 0.000 0.555 176 Y N 1.273 121.574 120.300 0.002 0.000 2.145 176 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 176 Y C 2.155 178.075 175.900 0.033 0.000 1.145 176 Y CA 2.217 60.332 58.100 0.025 0.000 1.148 176 Y CB 0.122 38.584 38.460 0.004 0.000 0.981 176 Y HN 0.209 nan 8.280 nan 0.000 0.507 177 D N -0.811 119.595 120.400 0.009 0.000 2.117 177 D HA -0.160 4.480 4.640 0.000 0.000 0.198 177 D C 2.239 178.460 176.300 -0.132 0.000 0.982 177 D CA 1.511 55.471 54.000 -0.065 0.000 0.828 177 D CB -0.194 40.625 40.800 0.032 0.000 0.967 177 D HN 0.236 nan 8.370 nan 0.000 0.464 178 V N 0.666 120.506 119.914 -0.122 0.000 2.233 178 V HA -0.255 3.865 4.120 0.000 0.000 0.247 178 V C 2.699 178.668 176.094 -0.208 0.000 1.050 178 V CA 1.955 64.158 62.300 -0.161 0.000 1.010 178 V CB -0.980 30.704 31.823 -0.232 0.000 0.637 178 V HN 0.328 nan 8.190 nan 0.000 0.444 179 V N -2.251 117.515 119.914 -0.248 0.000 2.913 179 V HA -0.106 4.014 4.120 0.000 0.000 0.260 179 V C 2.031 177.969 176.094 -0.260 0.000 1.098 179 V CA 2.121 64.277 62.300 -0.239 0.000 1.121 179 V CB -0.465 31.242 31.823 -0.194 0.000 0.714 179 V HN 0.463 nan 8.190 nan 0.000 0.487 180 S N 0.858 116.396 115.700 -0.269 0.000 2.478 180 S HA -0.016 4.454 4.470 0.000 0.000 0.222 180 S C 1.873 176.375 174.600 -0.163 0.000 1.008 180 S CA 1.382 59.447 58.200 -0.224 0.000 0.928 180 S CB 0.046 63.059 63.200 -0.312 0.000 0.781 180 S HN 0.959 nan 8.310 nan 0.000 0.518 181 T N -1.032 113.420 114.554 -0.170 0.000 3.028 181 T HA 0.284 4.634 4.350 0.000 0.000 0.250 181 T C 1.647 176.246 174.700 -0.168 0.000 0.979 181 T CA -0.139 61.880 62.100 -0.136 0.000 1.004 181 T CB -0.586 68.228 68.868 -0.089 0.000 1.120 181 T HN 0.189 nan 8.240 nan 0.000 0.482 182 L N 2.156 123.275 121.223 -0.173 0.000 2.042 182 L HA 0.098 4.439 4.340 0.000 0.000 0.210 182 L C -0.892 175.817 176.870 -0.269 0.000 1.076 182 L CA 1.619 56.362 54.840 -0.163 0.000 0.749 182 L CB -0.764 41.246 42.059 -0.082 0.000 0.893 182 L HN 0.159 nan 8.230 nan 0.000 0.432 183 P HA -0.201 nan 4.420 nan 0.000 0.217 183 P C 1.322 178.184 177.300 -0.731 0.000 1.150 183 P CA 1.163 63.819 63.100 -0.740 0.000 0.832 183 P CB -0.130 30.743 31.700 -1.378 0.000 0.787 184 Q N 0.039 119.505 119.800 -0.555 0.000 2.079 184 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 184 Q C 2.003 177.884 176.000 -0.198 0.000 0.974 184 Q CA 1.488 57.133 55.803 -0.264 0.000 0.840 184 Q CB -0.795 27.869 28.738 -0.123 0.000 0.898 184 Q HN 0.074 nan 8.270 nan 0.000 0.430 185 V N 0.202 120.006 119.914 -0.183 0.000 2.407 185 V HA -0.202 3.918 4.120 0.000 0.000 0.248 185 V C 2.520 178.530 176.094 -0.141 0.000 1.055 185 V CA 1.417 63.640 62.300 -0.129 0.000 1.049 185 V CB -0.530 31.233 31.823 -0.101 0.000 0.662 185 V HN 0.107 nan 8.190 nan 0.000 0.455 186 V N -0.737 119.059 119.914 -0.195 0.000 2.346 186 V HA -0.140 3.980 4.120 0.000 0.000 0.244 186 V C 2.057 177.986 176.094 -0.276 0.000 1.037 186 V CA 2.086 64.266 62.300 -0.200 0.000 1.029 186 V CB -0.357 31.339 31.823 -0.211 0.000 0.663 186 V HN 0.458 nan 8.190 nan 0.000 0.454 187 M N -1.122 118.243 119.600 -0.393 0.000 2.382 187 M HA 0.361 4.841 4.480 0.000 0.000 0.247 187 M C 1.428 177.586 176.300 -0.237 0.000 1.104 187 M CA 0.752 55.717 55.300 -0.559 0.000 1.030 187 M CB 0.432 32.570 32.600 -0.769 0.000 1.424 187 M HN 0.469 nan 8.290 nan 0.000 0.486 188 G N 1.544 110.253 108.800 -0.152 0.000 2.611 188 G HA2 -0.390 3.571 3.960 0.000 0.000 0.301 188 G HA3 -0.390 3.571 3.960 0.000 0.000 0.301 188 G C 0.813 175.666 174.900 -0.078 0.000 1.233 188 G CA 0.773 45.827 45.100 -0.076 0.000 0.993 188 G HN 0.535 nan 8.290 nan 0.000 0.553 189 S N -0.526 115.151 115.700 -0.039 0.000 2.561 189 S HA 0.210 4.681 4.470 0.000 0.000 0.225 189 S C 2.181 176.687 174.600 -0.158 0.000 0.977 189 S CA 1.652 59.788 58.200 -0.105 0.000 0.926 189 S CB 0.142 63.333 63.200 -0.015 0.000 0.769 189 S HN 0.915 nan 8.310 nan 0.000 0.533 190 S N 0.421 116.118 115.700 -0.004 0.000 2.453 190 S HA 0.090 4.560 4.470 0.000 0.000 0.231 190 S C 0.255 174.860 174.600 0.009 0.000 1.005 190 S CA 0.100 58.347 58.200 0.079 0.000 0.949 190 S CB -0.421 62.929 63.200 0.249 0.000 0.774 190 S HN 0.729 nan 8.310 nan 0.000 0.510 191 Y N 2.634 122.799 120.300 -0.226 0.000 2.531 191 Y HA 0.440 4.990 4.550 0.000 0.000 0.347 191 Y C 1.190 176.865 175.900 -0.374 0.000 1.024 191 Y CA -1.244 56.691 58.100 -0.275 0.000 1.306 191 Y CB 0.181 38.478 38.460 -0.271 0.000 1.149 191 Y HN 0.038 nan 8.280 nan 0.000 0.527 192 G N 4.329 112.674 108.800 -0.760 0.000 2.712 192 G HA2 -0.180 3.780 3.960 0.000 0.000 0.212 192 G HA3 -0.180 3.780 3.960 0.000 0.000 0.212 192 G C 0.881 175.266 174.900 -0.858 0.000 1.142 192 G CA 0.034 44.751 45.100 -0.638 0.000 0.789 192 G HN 0.628 nan 8.290 nan 0.000 0.535 193 F N 1.137 120.394 119.950 -1.154 0.000 2.811 193 F HA 0.078 4.605 4.527 0.000 0.000 0.301 193 F C 2.766 178.359 175.800 -0.344 0.000 1.151 193 F CA 0.549 58.015 58.000 -0.890 0.000 1.412 193 F CB 0.101 38.562 39.000 -0.899 0.000 1.113 193 F HN 0.354 nan 8.300 nan 0.000 0.579 194 Q N -0.856 118.728 119.800 -0.359 0.000 2.389 194 Q HA -0.086 4.255 4.340 0.000 0.000 0.204 194 Q C -0.493 175.425 176.000 -0.137 0.000 0.944 194 Q CA 0.784 56.470 55.803 -0.195 0.000 0.908 194 Q CB -0.356 28.161 28.738 -0.369 0.000 1.002 194 Q HN 0.261 nan 8.270 nan 0.000 0.493 195 Y N 2.399 122.690 120.300 -0.015 0.000 2.326 195 Y HA 0.262 4.813 4.550 0.000 0.000 0.337 195 Y C 0.628 176.333 175.900 -0.326 0.000 1.023 195 Y CA -1.337 56.681 58.100 -0.137 0.000 1.143 195 Y CB 1.268 39.615 38.460 -0.189 0.000 1.183 195 Y HN 0.113 nan 8.280 nan 0.000 0.485 196 S N 3.432 118.808 115.700 -0.540 0.000 2.608 196 S HA 0.212 4.682 4.470 0.000 0.000 0.261 196 S C -1.913 172.370 174.600 -0.528 0.000 1.314 196 S CA -1.034 56.449 58.200 -1.194 0.000 0.992 196 S CB 1.204 63.840 63.200 -0.941 0.000 0.935 196 S HN 0.412 nan 8.310 nan 0.000 0.564 197 P HA -0.040 nan 4.420 nan 0.000 0.215 197 P C 1.755 178.947 177.300 -0.179 0.000 1.157 197 P CA 1.860 64.808 63.100 -0.253 0.000 0.874 197 P CB -0.571 30.993 31.700 -0.227 0.000 0.790 198 G N -0.398 108.266 108.800 -0.226 0.000 2.440 198 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 198 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 198 G C 1.513 176.349 174.900 -0.107 0.000 1.154 198 G CA 0.721 45.750 45.100 -0.119 0.000 0.767 198 G HN 0.327 nan 8.290 nan 0.000 0.552 199 Q N -0.552 119.167 119.800 -0.135 0.000 2.119 199 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 199 Q C 2.595 178.440 176.000 -0.259 0.000 0.972 199 Q CA 0.913 56.646 55.803 -0.117 0.000 0.847 199 Q CB -0.121 28.622 28.738 0.008 0.000 0.903 199 Q HN 0.449 nan 8.270 nan 0.000 0.433 200 R N 0.403 120.754 120.500 -0.248 0.000 2.066 200 R HA -0.125 4.215 4.340 0.000 0.000 0.232 200 R C 2.156 178.353 176.300 -0.172 0.000 1.131 200 R CA 1.183 57.113 56.100 -0.283 0.000 0.955 200 R CB -0.195 30.022 30.300 -0.139 0.000 0.851 200 R HN 0.090 nan 8.270 nan 0.000 0.432 201 V N 1.520 121.362 119.914 -0.121 0.000 2.252 201 V HA -0.298 3.823 4.120 0.000 0.000 0.249 201 V C 2.366 178.383 176.094 -0.128 0.000 1.056 201 V CA 2.378 64.616 62.300 -0.103 0.000 1.022 201 V CB -0.644 31.164 31.823 -0.024 0.000 0.641 201 V HN 0.519 nan 8.190 nan 0.000 0.445 202 E N -0.547 119.596 120.200 -0.094 0.000 2.070 202 E HA -0.300 4.050 4.350 0.000 0.000 0.197 202 E C 2.089 178.630 176.600 -0.098 0.000 1.004 202 E CA 2.007 58.361 56.400 -0.077 0.000 0.805 202 E CB -0.254 29.420 29.700 -0.043 0.000 0.744 202 E HN 0.575 nan 8.360 nan 0.000 0.451 203 F N 0.779 120.553 119.950 -0.294 0.000 2.206 203 F HA -0.054 4.473 4.527 0.000 0.000 0.298 203 F C 1.870 177.534 175.800 -0.227 0.000 1.090 203 F CA 1.015 58.827 58.000 -0.313 0.000 1.323 203 F CB -0.060 38.581 39.000 -0.598 0.000 1.028 203 F HN 0.009 nan 8.300 nan 0.000 0.492 204 L N -0.813 120.259 121.223 -0.252 0.000 2.056 204 L HA -0.202 4.138 4.340 0.000 0.000 0.207 204 L C 2.333 179.037 176.870 -0.276 0.000 1.078 204 L CA 0.960 55.632 54.840 -0.280 0.000 0.749 204 L CB -0.670 41.275 42.059 -0.191 0.000 0.901 204 L HN -0.001 nan 8.230 nan 0.000 0.433 205 V N -0.141 119.596 119.914 -0.295 0.000 2.307 205 V HA -0.237 3.883 4.120 0.000 0.000 0.245 205 V C 2.193 178.179 176.094 -0.180 0.000 1.045 205 V CA 1.693 63.807 62.300 -0.309 0.000 1.024 205 V CB -0.668 30.843 31.823 -0.521 0.000 0.651 205 V HN 0.460 nan 8.190 nan 0.000 0.449 206 N N 0.337 118.916 118.700 -0.202 0.000 2.069 206 N HA -0.161 4.579 4.740 0.000 0.000 0.191 206 N C 1.918 177.304 175.510 -0.207 0.000 1.031 206 N CA 2.111 55.059 53.050 -0.168 0.000 0.852 206 N CB -0.821 37.576 38.487 -0.151 0.000 1.018 206 N HN 0.450 nan 8.380 nan 0.000 0.423 207 T N 0.490 114.828 114.554 -0.361 0.000 2.684 207 T HA -0.164 4.186 4.350 0.000 0.000 0.267 207 T C 1.495 176.098 174.700 -0.161 0.000 1.036 207 T CA 0.808 62.694 62.100 -0.356 0.000 1.148 207 T CB -0.310 68.201 68.868 -0.595 0.000 0.863 207 T HN 0.438 nan 8.240 nan 0.000 0.436 208 W N 2.142 123.275 121.300 -0.279 0.000 2.363 208 W HA -0.089 4.571 4.660 0.000 0.000 0.296 208 W C 1.763 178.192 176.519 -0.149 0.000 1.212 208 W CA 1.158 58.383 57.345 -0.200 0.000 1.260 208 W CB -0.121 29.213 29.460 -0.209 0.000 1.131 208 W HN 0.282 nan 8.180 nan 0.000 0.530 209 K N 0.036 120.428 120.400 -0.013 0.000 2.296 209 K HA -0.092 4.229 4.320 0.000 0.000 0.200 209 K C 2.000 178.537 176.600 -0.106 0.000 1.048 209 K CA 1.344 57.600 56.287 -0.052 0.000 0.966 209 K CB -0.240 32.256 32.500 -0.008 0.000 0.754 209 K HN -0.011 nan 8.250 nan 0.000 0.466 210 S N 0.707 116.331 115.700 -0.126 0.000 2.660 210 S HA 0.049 4.519 4.470 0.000 0.000 0.223 210 S C 0.208 174.725 174.600 -0.138 0.000 0.963 210 S CA 0.043 58.174 58.200 -0.115 0.000 0.932 210 S CB 0.023 63.157 63.200 -0.108 0.000 0.775 210 S HN -0.055 nan 8.310 nan 0.000 0.531 211 K N 1.537 121.818 120.400 -0.199 0.000 2.244 211 K HA 0.403 4.723 4.320 0.000 0.000 0.260 211 K C 0.218 176.695 176.600 -0.205 0.000 0.951 211 K CA -0.522 55.631 56.287 -0.222 0.000 0.826 211 K CB 1.704 34.006 32.500 -0.330 0.000 1.108 211 K HN 0.073 nan 8.250 nan 0.000 0.433 212 K N 1.051 121.365 120.400 -0.144 0.000 2.009 212 K HA -0.065 4.255 4.320 0.000 0.000 0.210 212 K C 0.247 176.771 176.600 -0.127 0.000 1.049 212 K CA 1.220 57.441 56.287 -0.111 0.000 0.929 212 K CB 0.133 32.587 32.500 -0.077 0.000 0.714 212 K HN 0.418 nan 8.250 nan 0.000 0.440 213 N N 1.164 119.779 118.700 -0.141 0.000 2.682 213 N HA 0.200 4.940 4.740 0.000 0.000 0.252 213 N C -2.873 172.510 175.510 -0.212 0.000 1.081 213 N CA -1.235 51.731 53.050 -0.139 0.000 0.844 213 N CB 1.729 40.172 38.487 -0.073 0.000 1.167 213 N HN 0.008 nan 8.380 nan 0.000 0.523 214 P HA 0.163 nan 4.420 nan 0.000 0.276 214 P C -0.274 176.684 177.300 -0.571 0.000 1.243 214 P CA -0.288 62.357 63.100 -0.757 0.000 0.768 214 P CB 1.153 31.838 31.700 -1.693 0.000 0.856 215 M N 2.906 122.294 119.600 -0.354 0.000 2.535 215 M HA 0.689 5.169 4.480 0.000 0.000 0.314 215 M C -0.736 175.535 176.300 -0.049 0.000 1.153 215 M CA -0.377 54.817 55.300 -0.176 0.000 0.924 215 M CB 2.438 34.987 32.600 -0.086 0.000 1.710 215 M HN 0.540 nan 8.290 nan 0.000 0.451 216 G N 3.847 112.712 108.800 0.108 0.000 2.667 216 G HA2 0.776 4.736 3.960 0.000 0.000 0.298 216 G HA3 0.776 4.736 3.960 0.000 0.000 0.298 216 G C -1.978 173.016 174.900 0.157 0.000 1.377 216 G CA -0.557 44.643 45.100 0.167 0.000 0.964 216 G HN 0.767 nan 8.290 nan 0.000 0.493 217 F N -0.020 119.892 119.950 -0.063 0.000 2.641 217 F HA 0.803 5.330 4.527 0.000 0.000 0.308 217 F C -0.280 175.505 175.800 -0.025 0.000 1.105 217 F CA -1.491 56.471 58.000 -0.064 0.000 0.964 217 F CB 1.491 40.434 39.000 -0.095 0.000 1.294 217 F HN 0.605 nan 8.300 nan 0.000 0.442 218 S N 1.440 117.201 115.700 0.101 0.000 2.525 218 S HA 0.580 5.050 4.470 0.000 0.000 0.290 218 S C -1.544 173.233 174.600 0.295 0.000 1.152 218 S CA -0.574 57.668 58.200 0.070 0.000 1.072 218 S CB 1.516 64.742 63.200 0.043 0.000 1.027 218 S HN 0.815 nan 8.310 nan 0.000 0.500 219 Y N 1.890 122.283 120.300 0.155 0.000 2.402 219 Y HA 0.388 4.938 4.550 0.000 0.000 0.332 219 Y C -0.632 175.382 175.900 0.190 0.000 0.960 219 Y CA -1.064 57.200 58.100 0.272 0.000 1.228 219 Y CB 0.846 39.567 38.460 0.436 0.000 1.120 219 Y HN 0.858 nan 8.280 nan 0.000 0.491 220 D N 4.259 124.552 120.400 -0.179 0.000 2.365 220 D HA 0.159 4.799 4.640 0.000 0.000 0.237 220 D C -0.510 175.628 176.300 -0.269 0.000 1.190 220 D CA 0.040 53.958 54.000 -0.137 0.000 0.867 220 D CB 0.818 41.574 40.800 -0.073 0.000 1.050 220 D HN 0.448 nan 8.370 nan 0.000 0.491 221 T N 3.932 118.466 114.554 -0.034 0.000 2.884 221 T HA 0.117 4.467 4.350 0.000 0.000 0.298 221 T C 0.548 175.318 174.700 0.116 0.000 0.998 221 T CA -0.475 61.689 62.100 0.106 0.000 1.124 221 T CB 0.679 69.841 68.868 0.490 0.000 0.931 221 T HN 0.320 nan 8.240 nan 0.000 0.531 222 R N 2.296 122.838 120.500 0.070 0.000 2.343 222 R HA 0.193 4.534 4.340 0.000 0.000 0.326 222 R C -0.324 176.085 176.300 0.182 0.000 1.055 222 R CA -0.319 55.827 56.100 0.077 0.000 0.961 222 R CB -0.861 29.435 30.300 -0.008 0.000 0.978 222 R HN 0.953 nan 8.270 nan 0.000 0.443 223 C N 5.253 124.683 119.300 0.216 0.000 2.735 223 C HA -0.160 4.300 4.460 0.000 0.000 0.256 223 C C 1.216 176.398 174.990 0.319 0.000 1.159 223 C CA -0.090 59.095 59.018 0.278 0.000 2.626 223 C CB -2.909 25.028 27.740 0.327 0.000 1.597 223 C HN 0.999 nan 8.230 nan 0.000 0.412 224 F N 1.791 121.848 119.950 0.179 0.000 2.126 224 F HA -0.135 4.392 4.527 0.000 0.000 0.299 224 F C 1.972 177.872 175.800 0.167 0.000 1.096 224 F CA 2.321 60.427 58.000 0.176 0.000 1.255 224 F CB 0.021 39.116 39.000 0.157 0.000 0.997 224 F HN 0.527 nan 8.300 nan 0.000 0.479 225 D N -0.369 120.220 120.400 0.314 0.000 2.133 225 D HA -0.180 4.460 4.640 0.000 0.000 0.195 225 D C 2.469 178.799 176.300 0.049 0.000 0.997 225 D CA 1.674 55.792 54.000 0.196 0.000 0.840 225 D CB -0.569 40.372 40.800 0.236 0.000 0.947 225 D HN 0.244 nan 8.370 nan 0.000 0.452 226 S N -0.374 115.372 115.700 0.077 0.000 2.402 226 S HA -0.120 4.350 4.470 0.000 0.000 0.229 226 S C 2.111 176.621 174.600 -0.150 0.000 1.021 226 S CA 1.564 59.718 58.200 -0.077 0.000 0.974 226 S CB -0.294 62.866 63.200 -0.065 0.000 0.800 226 S HN 0.552 nan 8.310 nan 0.000 0.484 227 T N -0.180 114.370 114.554 -0.007 0.000 2.995 227 T HA 0.082 4.433 4.350 0.000 0.000 0.269 227 T C 0.694 175.309 174.700 -0.143 0.000 1.091 227 T CA 0.169 62.275 62.100 0.010 0.000 1.128 227 T CB -0.503 68.358 68.868 -0.011 0.000 0.891 227 T HN 0.050 nan 8.240 nan 0.000 0.492 228 V N 3.977 123.753 119.914 -0.230 0.000 2.485 228 V HA 0.280 4.400 4.120 0.000 0.000 0.287 228 V C 1.178 177.202 176.094 -0.116 0.000 1.022 228 V CA -0.097 62.092 62.300 -0.185 0.000 1.067 228 V CB 0.039 31.778 31.823 -0.141 0.000 0.967 228 V HN 0.738 nan 8.190 nan 0.000 0.479 229 T N 0.988 115.493 114.554 -0.081 0.000 2.881 229 T HA 0.287 4.637 4.350 0.000 0.000 0.278 229 T C 1.074 175.748 174.700 -0.043 0.000 0.982 229 T CA -0.303 61.757 62.100 -0.065 0.000 0.989 229 T CB 1.430 70.268 68.868 -0.050 0.000 1.058 229 T HN 0.715 nan 8.240 nan 0.000 0.529 230 E N 0.574 120.751 120.200 -0.038 0.000 2.118 230 E HA -0.297 4.053 4.350 0.000 0.000 0.195 230 E C 1.882 178.479 176.600 -0.005 0.000 0.992 230 E CA 1.699 58.090 56.400 -0.015 0.000 0.804 230 E CB -0.233 29.459 29.700 -0.012 0.000 0.741 230 E HN 0.767 nan 8.360 nan 0.000 0.458 231 N N 0.795 119.488 118.700 -0.011 0.000 2.043 231 N HA -0.200 4.540 4.740 0.000 0.000 0.193 231 N C 1.492 177.011 175.510 0.015 0.000 1.037 231 N CA 2.169 55.219 53.050 -0.000 0.000 0.851 231 N CB -0.140 38.339 38.487 -0.014 0.000 1.027 231 N HN 0.148 nan 8.380 nan 0.000 0.422 232 D N -0.080 120.327 120.400 0.012 0.000 2.149 232 D HA -0.131 4.509 4.640 0.000 0.000 0.198 232 D C 1.942 178.247 176.300 0.009 0.000 0.990 232 D CA 1.015 55.033 54.000 0.029 0.000 0.839 232 D CB -0.220 40.591 40.800 0.019 0.000 0.948 232 D HN 0.491 nan 8.370 nan 0.000 0.460 233 I N 0.552 121.126 120.570 0.008 0.000 2.353 233 I HA -0.153 4.018 4.170 0.000 0.000 0.248 233 I C 2.501 178.620 176.117 0.003 0.000 1.119 233 I CA 0.705 62.014 61.300 0.015 0.000 1.417 233 I CB -0.080 37.953 38.000 0.055 0.000 1.078 233 I HN -0.139 nan 8.210 nan 0.000 0.421 234 R N 0.281 120.786 120.500 0.007 0.000 2.075 234 R HA -0.091 4.249 4.340 0.000 0.000 0.232 234 R C 2.369 178.650 176.300 -0.032 0.000 1.126 234 R CA 1.174 57.274 56.100 0.000 0.000 0.963 234 R CB -0.530 29.776 30.300 0.009 0.000 0.858 234 R HN 0.200 nan 8.270 nan 0.000 0.435 235 V N 2.182 122.080 119.914 -0.026 0.000 2.343 235 V HA -0.262 3.858 4.120 0.000 0.000 0.247 235 V C 2.480 178.493 176.094 -0.137 0.000 1.051 235 V CA 2.220 64.494 62.300 -0.044 0.000 1.036 235 V CB -0.600 31.238 31.823 0.025 0.000 0.654 235 V HN 0.503 nan 8.190 nan 0.000 0.451 236 E N 0.124 120.215 120.200 -0.183 0.000 2.204 236 E HA -0.271 4.079 4.350 0.000 0.000 0.194 236 E C 2.106 178.259 176.600 -0.745 0.000 0.989 236 E CA 1.502 57.661 56.400 -0.401 0.000 0.824 236 E CB -0.334 29.175 29.700 -0.318 0.000 0.756 236 E HN 0.695 nan 8.360 nan 0.000 0.477 237 E N 1.181 121.143 120.200 -0.397 0.000 2.107 237 E HA -0.163 4.188 4.350 0.000 0.000 0.191 237 E C 2.198 178.716 176.600 -0.136 0.000 0.982 237 E CA 1.424 57.687 56.400 -0.229 0.000 0.809 237 E CB 0.009 29.723 29.700 0.023 0.000 0.756 237 E HN 0.395 nan 8.360 nan 0.000 0.459 238 S N 0.381 116.011 115.700 -0.117 0.000 2.419 238 S HA -0.131 4.339 4.470 0.000 0.000 0.233 238 S C 2.064 176.618 174.600 -0.077 0.000 1.016 238 S CA 0.826 58.987 58.200 -0.064 0.000 0.974 238 S CB -0.506 62.663 63.200 -0.050 0.000 0.786 238 S HN 0.274 nan 8.310 nan 0.000 0.492 239 I N 0.137 120.608 120.570 -0.164 0.000 2.202 239 I HA -0.130 4.041 4.170 0.000 0.000 0.242 239 I C 2.337 178.448 176.117 -0.010 0.000 1.091 239 I CA 1.290 62.513 61.300 -0.129 0.000 1.368 239 I CB -0.508 37.374 38.000 -0.197 0.000 1.058 239 I HN 0.214 nan 8.210 nan 0.000 0.410 240 Y N 1.044 121.335 120.300 -0.014 0.000 2.165 240 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 240 Y C 2.680 178.580 175.900 0.001 0.000 1.155 240 Y CA 0.758 58.854 58.100 -0.008 0.000 1.164 240 Y CB -1.181 37.287 38.460 0.012 0.000 0.978 240 Y HN 0.243 nan 8.280 nan 0.000 0.513 241 Q N -1.068 118.825 119.800 0.155 0.000 2.364 241 Q HA -0.140 4.200 4.340 0.000 0.000 0.209 241 Q C 2.362 178.395 176.000 0.055 0.000 0.977 241 Q CA 1.024 56.881 55.803 0.090 0.000 0.885 241 Q CB -0.881 27.893 28.738 0.061 0.000 0.941 241 Q HN 0.529 nan 8.270 nan 0.000 0.464 242 C N 0.098 119.425 119.300 0.044 0.000 2.432 242 C HA -0.050 4.410 4.460 0.000 0.000 0.280 242 C C 1.563 176.569 174.990 0.026 0.000 1.353 242 C CA -0.698 58.334 59.018 0.023 0.000 1.766 242 C CB -0.738 27.006 27.740 0.007 0.000 1.924 242 C HN 0.400 nan 8.230 nan 0.000 0.509 243 C N 1.958 121.283 119.300 0.041 0.000 2.689 243 C HA 0.099 4.560 4.460 0.000 0.000 0.409 243 C C 0.610 175.617 174.990 0.028 0.000 1.293 243 C CA -0.342 58.694 59.018 0.030 0.000 2.136 243 C CB -0.321 27.440 27.740 0.035 0.000 2.719 243 C HN 0.495 nan 8.230 nan 0.000 0.644 244 D N 1.790 122.202 120.400 0.019 0.000 2.363 244 D HA 0.375 5.016 4.640 0.000 0.000 0.263 244 D C -0.651 175.664 176.300 0.026 0.000 1.258 244 D CA 0.577 54.589 54.000 0.020 0.000 0.907 244 D CB 0.124 40.932 40.800 0.014 0.000 1.107 244 D HN 0.386 nan 8.370 nan 0.000 0.495 245 L N 2.172 123.414 121.223 0.033 0.000 2.409 245 L HA 0.534 4.874 4.340 0.000 0.000 0.262 245 L C 0.177 177.074 176.870 0.046 0.000 0.992 245 L CA -1.239 53.627 54.840 0.043 0.000 0.817 245 L CB 1.925 44.015 42.059 0.052 0.000 1.350 245 L HN 0.331 nan 8.230 nan 0.000 0.411 246 A N 2.526 125.380 122.820 0.056 0.000 2.531 246 A HA 0.276 4.596 4.320 0.000 0.000 0.236 246 A C -1.776 175.850 177.584 0.070 0.000 1.062 246 A CA -0.655 51.420 52.037 0.063 0.000 0.760 246 A CB -0.245 18.801 19.000 0.078 0.000 0.995 246 A HN 0.639 nan 8.150 nan 0.000 0.501 247 P HA -0.147 nan 4.420 nan 0.000 0.221 247 P C 1.041 178.375 177.300 0.056 0.000 1.145 247 P CA 1.384 64.512 63.100 0.047 0.000 0.795 247 P CB 0.239 31.962 31.700 0.037 0.000 0.775 248 E N -0.729 119.532 120.200 0.101 0.000 2.112 248 E HA -0.067 4.283 4.350 0.000 0.000 0.190 248 E C 2.055 178.750 176.600 0.158 0.000 0.979 248 E CA 0.896 57.385 56.400 0.148 0.000 0.814 248 E CB -0.347 29.536 29.700 0.305 0.000 0.762 248 E HN 0.153 nan 8.360 nan 0.000 0.460 249 A N 1.585 124.517 122.820 0.187 0.000 1.902 249 A HA -0.176 4.144 4.320 0.000 0.000 0.217 249 A C 2.061 179.698 177.584 0.087 0.000 1.181 249 A CA 1.079 53.223 52.037 0.178 0.000 0.623 249 A CB -0.352 18.737 19.000 0.149 0.000 0.818 249 A HN 0.076 nan 8.150 nan 0.000 0.443 250 R N -1.111 119.426 120.500 0.061 0.000 2.091 250 R HA -0.192 4.149 4.340 0.000 0.000 0.238 250 R C 2.501 178.804 176.300 0.006 0.000 1.136 250 R CA 1.751 57.875 56.100 0.041 0.000 0.959 250 R CB -0.267 30.054 30.300 0.034 0.000 0.856 250 R HN 0.650 nan 8.270 nan 0.000 0.437 251 Q N 0.608 120.389 119.800 -0.032 0.000 2.016 251 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 251 Q C 1.959 177.872 176.000 -0.145 0.000 0.978 251 Q CA 2.054 57.804 55.803 -0.088 0.000 0.833 251 Q CB -0.293 28.374 28.738 -0.119 0.000 0.895 251 Q HN 0.313 nan 8.270 nan 0.000 0.427 252 A N 0.257 122.944 122.820 -0.221 0.000 1.908 252 A HA -0.164 4.156 4.320 0.000 0.000 0.218 252 A C 2.172 179.691 177.584 -0.109 0.000 1.181 252 A CA 1.618 53.471 52.037 -0.307 0.000 0.627 252 A CB -0.845 17.860 19.000 -0.491 0.000 0.818 252 A HN 0.490 nan 8.150 nan 0.000 0.445 253 I N -0.514 120.056 120.570 0.000 0.000 2.142 253 I HA -0.291 3.880 4.170 0.000 0.000 0.240 253 I C 2.569 178.740 176.117 0.089 0.000 1.078 253 I CA 1.972 63.330 61.300 0.097 0.000 1.343 253 I CB -0.286 37.799 38.000 0.142 0.000 1.046 253 I HN 0.407 nan 8.210 nan 0.000 0.405 254 K N 0.549 120.975 120.400 0.044 0.000 2.032 254 K HA -0.245 4.075 4.320 0.000 0.000 0.209 254 K C 2.365 178.956 176.600 -0.015 0.000 1.048 254 K CA 2.069 58.372 56.287 0.027 0.000 0.927 254 K CB -0.179 32.323 32.500 0.004 0.000 0.712 254 K HN 0.121 nan 8.250 nan 0.000 0.441 255 S N 0.566 116.226 115.700 -0.066 0.000 2.359 255 S HA -0.102 4.368 4.470 0.000 0.000 0.224 255 S C 1.933 176.453 174.600 -0.134 0.000 1.035 255 S CA 1.285 59.422 58.200 -0.106 0.000 1.018 255 S CB -0.235 62.870 63.200 -0.158 0.000 0.876 255 S HN 0.351 nan 8.310 nan 0.000 0.448 256 L N 0.649 121.771 121.223 -0.169 0.000 2.141 256 L HA -0.086 4.254 4.340 0.000 0.000 0.209 256 L C 2.701 179.308 176.870 -0.438 0.000 1.094 256 L CA 1.404 56.027 54.840 -0.361 0.000 0.763 256 L CB -0.841 40.972 42.059 -0.409 0.000 0.908 256 L HN 0.324 nan 8.230 nan 0.000 0.437 257 T N -0.999 113.504 114.554 -0.085 0.000 2.708 257 T HA -0.155 4.195 4.350 0.000 0.000 0.266 257 T C 1.774 176.491 174.700 0.027 0.000 1.037 257 T CA 1.201 63.370 62.100 0.116 0.000 1.146 257 T CB -0.087 68.898 68.868 0.195 0.000 0.865 257 T HN 0.302 nan 8.240 nan 0.000 0.435 258 E N 0.923 121.115 120.200 -0.014 0.000 2.107 258 E HA 0.013 4.363 4.350 0.000 0.000 0.191 258 E C 2.340 178.919 176.600 -0.034 0.000 0.982 258 E CA 0.807 57.199 56.400 -0.013 0.000 0.809 258 E CB -0.053 29.637 29.700 -0.017 0.000 0.756 258 E HN 0.441 nan 8.360 nan 0.000 0.459 259 R N -0.554 119.897 120.500 -0.082 0.000 2.237 259 R HA 0.113 4.453 4.340 0.000 0.000 0.195 259 R C 1.761 177.992 176.300 -0.114 0.000 0.956 259 R CA 0.198 56.247 56.100 -0.085 0.000 1.029 259 R CB 0.333 30.577 30.300 -0.094 0.000 0.972 259 R HN 0.023 nan 8.270 nan 0.000 0.493 260 L N -2.122 118.987 121.223 -0.189 0.000 2.691 260 L HA 0.192 4.533 4.340 0.000 0.000 0.185 260 L C 1.199 178.027 176.870 -0.070 0.000 1.081 260 L CA 0.864 55.584 54.840 -0.200 0.000 0.865 260 L CB -0.266 41.576 42.059 -0.361 0.000 1.370 260 L HN -0.113 nan 8.230 nan 0.000 0.488 261 Y N 0.086 120.400 120.300 0.023 0.000 2.242 261 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 261 Y C 2.537 178.439 175.900 0.004 0.000 1.137 261 Y CA 1.284 59.404 58.100 0.034 0.000 1.181 261 Y CB -0.806 37.698 38.460 0.073 0.000 0.989 261 Y HN 0.129 nan 8.280 nan 0.000 0.527 262 I N -1.051 119.597 120.570 0.130 0.000 2.439 262 I HA -0.007 4.163 4.170 0.000 0.000 0.251 262 I C 1.234 177.351 176.117 -0.001 0.000 1.139 262 I CA 1.312 62.647 61.300 0.058 0.000 1.438 262 I CB -0.171 37.858 38.000 0.047 0.000 1.085 262 I HN 0.296 nan 8.210 nan 0.000 0.427 263 G N -1.226 107.549 108.800 -0.042 0.000 2.324 263 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 263 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 263 G C -1.002 173.721 174.900 -0.295 0.000 1.297 263 G CA -0.161 44.835 45.100 -0.174 0.000 0.853 263 G HN 0.416 nan 8.290 nan 0.000 0.535 264 G N -0.983 107.364 108.800 -0.755 0.000 2.336 264 G HA2 0.677 4.637 3.960 0.000 0.000 0.300 264 G HA3 0.677 4.637 3.960 0.000 0.000 0.300 264 G C -3.466 170.884 174.900 -0.916 0.000 1.375 264 G CA 0.107 44.767 45.100 -0.733 0.000 0.885 264 G HN 0.777 nan 8.290 nan 0.000 0.599 265 P HA 0.476 nan 4.420 nan 0.000 0.274 265 P C -0.557 176.671 177.300 -0.120 0.000 1.231 265 P CA -0.171 62.845 63.100 -0.140 0.000 0.790 265 P CB 1.102 32.823 31.700 0.035 0.000 0.951 266 L N 1.773 122.971 121.223 -0.042 0.000 2.333 266 L HA 0.458 4.798 4.340 0.000 0.000 0.280 266 L C 0.325 177.205 176.870 0.018 0.000 1.004 266 L CA -0.237 54.599 54.840 -0.007 0.000 0.820 266 L CB 1.740 43.837 42.059 0.064 0.000 1.247 266 L HN 0.246 nan 8.230 nan 0.000 0.416 267 T N 1.563 116.102 114.554 -0.024 0.000 2.809 267 T HA 0.287 4.637 4.350 0.000 0.000 0.284 267 T C -0.149 174.529 174.700 -0.037 0.000 0.992 267 T CA -0.820 61.266 62.100 -0.024 0.000 0.957 267 T CB 1.198 70.038 68.868 -0.046 0.000 0.942 267 T HN 0.651 nan 8.240 nan 0.000 0.439 268 N N 1.353 120.049 118.700 -0.006 0.000 2.326 268 N HA 0.028 4.768 4.740 0.000 0.000 0.239 268 N C 1.421 176.919 175.510 -0.021 0.000 1.301 268 N CA -0.047 52.999 53.050 -0.007 0.000 0.909 268 N CB 0.326 38.818 38.487 0.009 0.000 1.156 268 N HN 0.449 nan 8.380 nan 0.000 0.462 269 S N -0.592 115.104 115.700 -0.007 0.000 2.442 269 S HA -0.143 4.327 4.470 0.000 0.000 0.236 269 S C 1.228 175.822 174.600 -0.010 0.000 1.007 269 S CA 0.792 58.991 58.200 -0.002 0.000 0.965 269 S CB -0.386 62.829 63.200 0.025 0.000 0.773 269 S HN 0.650 nan 8.310 nan 0.000 0.504 270 K N 0.581 120.976 120.400 -0.008 0.000 2.305 270 K HA 0.212 4.532 4.320 0.000 0.000 0.199 270 K C 1.376 177.965 176.600 -0.018 0.000 1.047 270 K CA 0.546 56.827 56.287 -0.010 0.000 0.976 270 K CB -0.102 32.396 32.500 -0.003 0.000 0.765 270 K HN 0.585 nan 8.250 nan 0.000 0.474 271 G N 1.105 109.892 108.800 -0.021 0.000 2.192 271 G HA2 -0.205 3.756 3.960 0.000 0.000 0.193 271 G HA3 -0.205 3.756 3.960 0.000 0.000 0.193 271 G C -0.395 174.498 174.900 -0.011 0.000 0.999 271 G CA -0.487 44.597 45.100 -0.026 0.000 0.659 271 G HN 0.263 nan 8.290 nan 0.000 0.503 272 Q N 0.437 120.237 119.800 -0.000 0.000 2.259 272 Q HA 0.399 4.740 4.340 0.000 0.000 0.246 272 Q C 0.260 176.275 176.000 0.025 0.000 0.920 272 Q CA -0.518 55.294 55.803 0.014 0.000 0.895 272 Q CB 1.032 29.781 28.738 0.019 0.000 1.220 272 Q HN 0.345 nan 8.270 nan 0.000 0.439 273 N N 1.347 120.070 118.700 0.037 0.000 2.430 273 N HA 0.034 4.774 4.740 0.000 0.000 0.265 273 N C -0.299 175.265 175.510 0.090 0.000 1.100 273 N CA -0.377 52.707 53.050 0.056 0.000 0.961 273 N CB 0.655 39.176 38.487 0.057 0.000 1.075 273 N HN 0.625 nan 8.380 nan 0.000 0.478 274 C N 2.867 122.241 119.300 0.123 0.000 2.590 274 C HA 0.382 4.842 4.460 0.000 0.000 0.272 274 C C 1.282 176.446 174.990 0.290 0.000 1.338 274 C CA 0.549 59.697 59.018 0.217 0.000 1.746 274 C CB -1.079 26.821 27.740 0.266 0.000 2.020 274 C HN 0.961 nan 8.230 nan 0.000 0.531 275 G N -1.388 107.514 108.800 0.171 0.000 2.334 275 G HA2 0.230 4.190 3.960 0.000 0.000 0.249 275 G HA3 0.230 4.190 3.960 0.000 0.000 0.249 275 G C -2.010 172.934 174.900 0.074 0.000 1.327 275 G CA -0.472 44.688 45.100 0.099 0.000 0.979 275 G HN 0.030 nan 8.290 nan 0.000 0.471 276 Y N 0.862 121.067 120.300 -0.159 0.000 2.462 276 Y HA 0.787 5.338 4.550 0.000 0.000 0.346 276 Y C 0.169 175.951 175.900 -0.196 0.000 0.976 276 Y CA -0.882 57.135 58.100 -0.138 0.000 1.044 276 Y CB 1.984 40.369 38.460 -0.125 0.000 1.230 276 Y HN 0.686 nan 8.280 nan 0.000 0.455 277 R N 4.591 124.806 120.500 -0.475 0.000 2.445 277 R HA 0.523 4.863 4.340 0.000 0.000 0.308 277 R C -0.734 175.338 176.300 -0.380 0.000 0.961 277 R CA -0.585 55.252 56.100 -0.439 0.000 0.862 277 R CB 0.970 31.094 30.300 -0.293 0.000 1.144 277 R HN 0.929 nan 8.270 nan 0.000 0.447 278 R N 2.917 123.197 120.500 -0.368 0.000 2.659 278 R HA 0.206 4.546 4.340 0.000 0.000 0.418 278 R C -0.469 175.681 176.300 -0.249 0.000 1.076 278 R CA -0.252 55.727 56.100 -0.201 0.000 1.093 278 R CB 0.420 30.657 30.300 -0.106 0.000 1.400 278 R HN 0.781 nan 8.270 nan 0.000 0.583 279 C N -1.959 117.141 119.300 -0.333 0.000 3.301 279 C HA 0.610 5.070 4.460 0.000 0.000 0.367 279 C C -0.286 174.626 174.990 -0.130 0.000 1.980 279 C CA -1.507 57.362 59.018 -0.248 0.000 1.349 279 C CB 1.128 28.660 27.740 -0.347 0.000 2.412 279 C HN 0.288 nan 8.230 nan 0.000 0.451 280 R N 1.277 121.748 120.500 -0.049 0.000 2.458 280 R HA 0.485 4.825 4.340 0.000 0.000 0.303 280 R C 0.174 176.528 176.300 0.090 0.000 1.013 280 R CA 0.870 56.998 56.100 0.047 0.000 1.026 280 R CB -0.253 30.107 30.300 0.101 0.000 0.948 280 R HN 1.136 nan 8.270 nan 0.000 0.417 281 A N 3.591 126.481 122.820 0.115 0.000 2.440 281 A HA 0.199 4.519 4.320 0.000 0.000 0.251 281 A C 0.945 178.636 177.584 0.179 0.000 1.089 281 A CA 0.200 52.331 52.037 0.158 0.000 0.779 281 A CB 0.349 19.450 19.000 0.168 0.000 1.022 281 A HN 1.004 nan 8.150 nan 0.000 0.492 282 S N 1.730 117.549 115.700 0.198 0.000 2.528 282 S HA 0.167 4.637 4.470 0.000 0.000 0.219 282 S C 1.001 175.710 174.600 0.181 0.000 0.985 282 S CA 0.554 58.866 58.200 0.188 0.000 0.914 282 S CB 0.154 63.469 63.200 0.192 0.000 0.776 282 S HN 1.294 nan 8.310 nan 0.000 0.526 283 G N 1.860 110.790 108.800 0.217 0.000 4.547 283 G HA2 0.524 4.484 3.960 0.000 0.000 0.301 283 G HA3 0.524 4.484 3.960 0.000 0.000 0.301 283 G C -0.201 174.839 174.900 0.233 0.000 1.240 283 G CA -0.128 45.105 45.100 0.222 0.000 0.970 283 G HN 0.588 nan 8.290 nan 0.000 0.574 284 V N -2.330 117.708 119.914 0.206 0.000 2.960 284 V HA 0.589 4.709 4.120 0.000 0.000 0.315 284 V C 1.377 177.566 176.094 0.160 0.000 1.087 284 V CA -0.960 61.483 62.300 0.239 0.000 0.982 284 V CB 1.789 33.843 31.823 0.384 0.000 1.039 284 V HN 0.080 nan 8.190 nan 0.000 0.437 285 L N 2.643 123.973 121.223 0.178 0.000 2.079 285 L HA -0.063 4.277 4.340 0.000 0.000 0.210 285 L C 2.288 179.183 176.870 0.041 0.000 1.081 285 L CA 3.085 58.004 54.840 0.132 0.000 0.752 285 L CB -0.655 41.504 42.059 0.166 0.000 0.896 285 L HN 1.099 nan 8.230 nan 0.000 0.433 286 T N -5.790 108.710 114.554 -0.090 0.000 3.169 286 T HA 0.015 4.365 4.350 0.000 0.000 0.250 286 T C 1.517 176.171 174.700 -0.077 0.000 1.111 286 T CA 0.648 62.649 62.100 -0.166 0.000 1.010 286 T CB -0.748 67.878 68.868 -0.404 0.000 0.984 286 T HN 0.303 nan 8.240 nan 0.000 0.537 287 T N 2.005 116.550 114.554 -0.015 0.000 2.635 287 T HA -0.181 4.169 4.350 0.000 0.000 0.267 287 T C 2.195 176.931 174.700 0.060 0.000 1.040 287 T CA 1.833 63.962 62.100 0.049 0.000 1.156 287 T CB -0.705 68.217 68.868 0.089 0.000 0.863 287 T HN 0.557 nan 8.240 nan 0.000 0.430 288 S N -0.109 115.603 115.700 0.020 0.000 2.345 288 S HA -0.154 4.316 4.470 0.000 0.000 0.220 288 S C 2.462 177.092 174.600 0.051 0.000 1.031 288 S CA 1.484 59.684 58.200 0.000 0.000 0.996 288 S CB -0.982 62.112 63.200 -0.177 0.000 0.882 288 S HN 0.681 nan 8.310 nan 0.000 0.445 289 C N 1.360 120.662 119.300 0.003 0.000 2.446 289 C HA 0.162 4.622 4.460 0.000 0.000 0.277 289 C C 2.815 177.858 174.990 0.090 0.000 1.275 289 C CA 1.012 60.047 59.018 0.028 0.000 1.727 289 C CB -1.837 25.882 27.740 -0.035 0.000 2.010 289 C HN 0.705 nan 8.230 nan 0.000 0.486 290 G N 0.659 109.521 108.800 0.104 0.000 2.421 290 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 290 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 290 G C 1.523 176.517 174.900 0.157 0.000 1.171 290 G CA 1.068 46.234 45.100 0.110 0.000 0.775 290 G HN 0.586 nan 8.290 nan 0.000 0.543 291 N N 0.488 119.302 118.700 0.189 0.000 2.120 291 N HA -0.078 4.662 4.740 0.000 0.000 0.188 291 N C 2.450 178.042 175.510 0.137 0.000 1.024 291 N CA 1.660 54.863 53.050 0.255 0.000 0.852 291 N CB -0.798 37.772 38.487 0.139 0.000 1.003 291 N HN 0.270 nan 8.380 nan 0.000 0.424 292 T N 1.786 116.417 114.554 0.128 0.000 2.684 292 T HA -0.046 4.304 4.350 0.000 0.000 0.267 292 T C 2.148 176.941 174.700 0.155 0.000 1.036 292 T CA 0.811 63.000 62.100 0.149 0.000 1.148 292 T CB -0.401 68.628 68.868 0.268 0.000 0.863 292 T HN 0.134 nan 8.240 nan 0.000 0.436 293 L N 0.684 121.976 121.223 0.114 0.000 2.046 293 L HA -0.111 4.229 4.340 0.000 0.000 0.208 293 L C 2.928 179.896 176.870 0.163 0.000 1.077 293 L CA 1.241 56.138 54.840 0.094 0.000 0.747 293 L CB -1.004 41.064 42.059 0.015 0.000 0.896 293 L HN 0.306 nan 8.230 nan 0.000 0.432 294 T N -1.636 113.036 114.554 0.196 0.000 2.857 294 T HA -0.187 4.163 4.350 0.000 0.000 0.266 294 T C 2.009 176.904 174.700 0.325 0.000 1.048 294 T CA 1.215 63.462 62.100 0.245 0.000 1.139 294 T CB -0.408 68.629 68.868 0.282 0.000 0.874 294 T HN 0.427 nan 8.240 nan 0.000 0.455 295 C N 0.748 120.271 119.300 0.371 0.000 2.432 295 C HA -0.072 4.388 4.460 0.000 0.000 0.277 295 C C 2.398 177.527 174.990 0.231 0.000 1.249 295 C CA 0.465 59.672 59.018 0.315 0.000 1.725 295 C CB -1.341 26.451 27.740 0.087 0.000 2.028 295 C HN 0.647 nan 8.230 nan 0.000 0.477 296 Y N 1.098 121.454 120.300 0.095 0.000 2.145 296 Y HA -0.130 4.421 4.550 0.000 0.000 0.286 296 Y C 2.175 178.098 175.900 0.038 0.000 1.145 296 Y CA 2.112 60.250 58.100 0.062 0.000 1.148 296 Y CB -0.634 37.850 38.460 0.041 0.000 0.981 296 Y HN 0.334 nan 8.280 nan 0.000 0.507 297 L N 1.087 122.384 121.223 0.123 0.000 1.989 297 L HA -0.211 4.129 4.340 0.000 0.000 0.211 297 L C 2.126 178.926 176.870 -0.117 0.000 1.071 297 L CA 2.057 56.869 54.840 -0.047 0.000 0.749 297 L CB -0.920 41.109 42.059 -0.049 0.000 0.890 297 L HN 0.167 nan 8.230 nan 0.000 0.431 298 K N -0.531 119.867 120.400 -0.002 0.000 2.025 298 K HA -0.074 4.246 4.320 0.000 0.000 0.207 298 K C 2.111 178.713 176.600 0.003 0.000 1.049 298 K CA 1.378 57.667 56.287 0.003 0.000 0.933 298 K CB -0.453 32.141 32.500 0.157 0.000 0.714 298 K HN 0.502 nan 8.250 nan 0.000 0.438 299 A N 1.199 124.015 122.820 -0.007 0.000 1.877 299 A HA -0.172 4.148 4.320 0.000 0.000 0.216 299 A C 2.246 179.832 177.584 0.003 0.000 1.186 299 A CA 1.999 54.040 52.037 0.007 0.000 0.620 299 A CB -0.708 18.385 19.000 0.155 0.000 0.822 299 A HN 0.202 nan 8.150 nan 0.000 0.443 300 S N 0.126 115.724 115.700 -0.170 0.000 2.365 300 S HA -0.150 4.320 4.470 0.000 0.000 0.225 300 S C 2.285 176.822 174.600 -0.105 0.000 1.039 300 S CA 1.453 59.523 58.200 -0.217 0.000 1.033 300 S CB -0.583 62.329 63.200 -0.480 0.000 0.887 300 S HN 0.836 nan 8.310 nan 0.000 0.447 301 A N 1.299 124.067 122.820 -0.087 0.000 1.933 301 A HA 0.162 4.482 4.320 0.000 0.000 0.218 301 A C 2.298 179.924 177.584 0.070 0.000 1.175 301 A CA 1.619 53.659 52.037 0.005 0.000 0.628 301 A CB -0.894 18.105 19.000 -0.001 0.000 0.814 301 A HN 0.534 nan 8.150 nan 0.000 0.444 302 A N -1.454 121.408 122.820 0.070 0.000 2.066 302 A HA -0.038 4.282 4.320 0.000 0.000 0.218 302 A C 2.153 179.766 177.584 0.048 0.000 1.157 302 A CA 1.342 53.321 52.037 -0.096 0.000 0.670 302 A CB -0.987 17.619 19.000 -0.657 0.000 0.804 302 A HN 0.574 nan 8.150 nan 0.000 0.453 303 C N -0.829 118.575 119.300 0.173 0.000 2.457 303 C HA -0.021 4.440 4.460 0.000 0.000 0.278 303 C C 2.824 177.819 174.990 0.009 0.000 1.309 303 C CA 0.864 60.003 59.018 0.202 0.000 1.735 303 C CB -1.174 26.655 27.740 0.147 0.000 1.992 303 C HN 0.610 nan 8.230 nan 0.000 0.493 304 R N 1.106 121.517 120.500 -0.148 0.000 2.092 304 R HA -0.057 4.283 4.340 0.000 0.000 0.231 304 R C 2.374 178.399 176.300 -0.458 0.000 1.119 304 R CA 1.526 57.398 56.100 -0.380 0.000 0.970 304 R CB -0.447 29.453 30.300 -0.665 0.000 0.864 304 R HN 0.525 nan 8.270 nan 0.000 0.440 305 A N 1.135 123.743 122.820 -0.352 0.000 1.930 305 A HA -0.013 4.307 4.320 0.000 0.000 0.217 305 A C 2.168 179.752 177.584 0.001 0.000 1.175 305 A CA 1.545 53.542 52.037 -0.066 0.000 0.627 305 A CB -0.317 18.711 19.000 0.047 0.000 0.815 305 A HN 0.366 nan 8.150 nan 0.000 0.443 306 A N -1.212 121.622 122.820 0.023 0.000 2.251 306 A HA 0.288 4.608 4.320 0.000 0.000 0.209 306 A C 0.900 178.508 177.584 0.039 0.000 1.187 306 A CA 0.611 52.685 52.037 0.061 0.000 0.823 306 A CB -0.409 18.684 19.000 0.156 0.000 0.846 306 A HN 0.464 nan 8.150 nan 0.000 0.486 307 K N -1.052 119.356 120.400 0.014 0.000 3.096 307 K HA -0.164 4.156 4.320 0.000 0.000 0.266 307 K C -1.015 175.593 176.600 0.013 0.000 1.043 307 K CA 0.160 56.451 56.287 0.007 0.000 0.758 307 K CB -1.818 30.691 32.500 0.014 0.000 1.260 307 K HN 0.310 nan 8.250 nan 0.000 0.481 308 L N 1.975 123.214 121.223 0.026 0.000 2.462 308 L HA 0.007 4.347 4.340 0.000 0.000 0.272 308 L C 0.962 177.835 176.870 0.006 0.000 1.166 308 L CA 0.874 55.728 54.840 0.023 0.000 0.880 308 L CB 0.647 42.733 42.059 0.046 0.000 1.142 308 L HN 0.095 nan 8.230 nan 0.000 0.473 309 Q N 2.997 122.795 119.800 -0.003 0.000 2.296 309 Q HA 0.047 4.387 4.340 0.000 0.000 0.263 309 Q C -0.032 175.954 176.000 -0.024 0.000 1.026 309 Q CA -0.172 55.623 55.803 -0.013 0.000 0.912 309 Q CB 0.329 29.057 28.738 -0.017 0.000 1.198 309 Q HN 0.522 nan 8.270 nan 0.000 0.407 310 D N 1.082 121.470 120.400 -0.021 0.000 2.904 310 D HA -0.186 4.454 4.640 0.000 0.000 0.231 310 D C -0.808 175.471 176.300 -0.036 0.000 1.185 310 D CA 0.325 54.308 54.000 -0.027 0.000 0.783 310 D CB -0.784 39.992 40.800 -0.039 0.000 0.961 310 D HN 0.639 nan 8.370 nan 0.000 0.409 311 C N 0.723 120.010 119.300 -0.022 0.000 2.369 311 C HA 0.800 5.261 4.460 0.000 0.000 0.358 311 C C 0.675 175.655 174.990 -0.015 0.000 1.274 311 C CA -0.762 58.239 59.018 -0.030 0.000 1.935 311 C CB 0.910 28.639 27.740 -0.019 0.000 2.431 311 C HN 0.454 nan 8.230 nan 0.000 0.545 312 T N 5.403 119.940 114.554 -0.028 0.000 2.771 312 T HA 0.493 4.843 4.350 0.000 0.000 0.281 312 T C -0.224 174.494 174.700 0.029 0.000 0.982 312 T CA -0.084 62.030 62.100 0.023 0.000 0.978 312 T CB 1.000 69.863 68.868 -0.009 0.000 0.930 312 T HN 0.762 nan 8.240 nan 0.000 0.447 313 M N 3.201 122.862 119.600 0.101 0.000 2.404 313 M HA 0.563 5.044 4.480 0.000 0.000 0.338 313 M C -1.220 175.187 176.300 0.178 0.000 1.150 313 M CA -0.968 54.386 55.300 0.090 0.000 1.016 313 M CB 1.608 34.261 32.600 0.089 0.000 1.672 313 M HN 0.345 nan 8.290 nan 0.000 0.448 314 L N 4.363 125.653 121.223 0.111 0.000 2.372 314 L HA 0.653 4.993 4.340 0.000 0.000 0.274 314 L C -1.470 175.403 176.870 0.005 0.000 0.988 314 L CA -0.465 54.435 54.840 0.100 0.000 0.833 314 L CB 1.708 43.846 42.059 0.132 0.000 1.236 314 L HN 0.440 nan 8.230 nan 0.000 0.410 315 V N 4.158 124.059 119.914 -0.021 0.000 2.540 315 V HA 0.585 4.706 4.120 0.000 0.000 0.302 315 V C -0.699 175.222 176.094 -0.288 0.000 1.035 315 V CA -0.666 61.596 62.300 -0.064 0.000 0.873 315 V CB 1.966 33.847 31.823 0.097 0.000 0.992 315 V HN 0.783 nan 8.190 nan 0.000 0.428 316 N N 3.404 121.879 118.700 -0.376 0.000 2.664 316 N HA 0.602 5.342 4.740 0.000 0.000 0.257 316 N C 0.577 175.946 175.510 -0.234 0.000 1.108 316 N CA 0.488 53.083 53.050 -0.760 0.000 0.822 316 N CB 1.716 39.562 38.487 -1.069 0.000 1.199 316 N HN 1.087 nan 8.380 nan 0.000 0.529 317 G N 2.450 111.300 108.800 0.083 0.000 2.629 317 G HA2 -0.414 3.546 3.960 0.000 0.000 0.313 317 G HA3 -0.414 3.546 3.960 0.000 0.000 0.313 317 G C 0.556 175.348 174.900 -0.179 0.000 1.217 317 G CA 0.869 46.019 45.100 0.084 0.000 0.994 317 G HN 0.622 nan 8.290 nan 0.000 0.549 318 D N 1.185 121.397 120.400 -0.313 0.000 2.340 318 D HA 0.134 4.774 4.640 0.000 0.000 0.220 318 D C 0.434 176.575 176.300 -0.265 0.000 1.039 318 D CA 0.804 54.416 54.000 -0.646 0.000 0.866 318 D CB -0.073 40.270 40.800 -0.761 0.000 0.913 318 D HN 0.416 nan 8.370 nan 0.000 0.523 319 D N 0.602 120.916 120.400 -0.144 0.000 2.295 319 D HA 0.305 4.945 4.640 0.000 0.000 0.248 319 D C -1.017 175.244 176.300 -0.066 0.000 1.154 319 D CA -0.525 53.429 54.000 -0.076 0.000 0.857 319 D CB 1.096 41.850 40.800 -0.077 0.000 1.117 319 D HN 0.053 nan 8.370 nan 0.000 0.468 320 L N 5.088 126.313 121.223 0.003 0.000 2.410 320 L HA 0.510 4.850 4.340 0.000 0.000 0.270 320 L C -1.802 175.059 176.870 -0.016 0.000 0.983 320 L CA -0.703 54.154 54.840 0.027 0.000 0.822 320 L CB 1.922 44.065 42.059 0.139 0.000 1.285 320 L HN 0.141 nan 8.230 nan 0.000 0.409 321 V N 5.972 125.834 119.914 -0.087 0.000 2.638 321 V HA 0.779 4.899 4.120 0.000 0.000 0.306 321 V C -1.401 174.522 176.094 -0.286 0.000 1.052 321 V CA -0.354 61.830 62.300 -0.195 0.000 0.885 321 V CB 2.364 34.111 31.823 -0.126 0.000 0.999 321 V HN 0.591 nan 8.190 nan 0.000 0.424 322 V N 7.731 127.285 119.914 -0.600 0.000 2.495 322 V HA 0.605 4.725 4.120 0.000 0.000 0.298 322 V C -0.333 175.509 176.094 -0.420 0.000 1.031 322 V CA -0.471 61.472 62.300 -0.594 0.000 0.871 322 V CB 1.770 32.990 31.823 -1.005 0.000 0.988 322 V HN 0.749 nan 8.190 nan 0.000 0.432 323 I N 4.891 125.341 120.570 -0.200 0.000 2.466 323 I HA 0.715 4.886 4.170 0.000 0.000 0.289 323 I C -0.178 175.871 176.117 -0.113 0.000 1.026 323 I CA -0.308 60.928 61.300 -0.106 0.000 1.078 323 I CB 1.758 39.736 38.000 -0.037 0.000 1.249 323 I HN 0.900 nan 8.210 nan 0.000 0.429 324 C N 2.227 121.459 119.300 -0.113 0.000 3.316 324 C HA 0.553 5.013 4.460 0.000 0.000 0.360 324 C C -0.670 174.244 174.990 -0.127 0.000 1.560 324 C CA -0.963 57.996 59.018 -0.098 0.000 1.229 324 C CB 1.739 29.456 27.740 -0.040 0.000 1.823 324 C HN 0.619 nan 8.230 nan 0.000 0.440 325 E N 1.729 121.873 120.200 -0.094 0.000 2.316 325 E HA 0.295 4.645 4.350 0.000 0.000 0.275 325 E C 0.120 176.693 176.600 -0.045 0.000 1.029 325 E CA 0.491 56.838 56.400 -0.089 0.000 0.871 325 E CB 1.551 31.211 29.700 -0.067 0.000 1.022 325 E HN 0.707 nan 8.360 nan 0.000 0.418 326 S N 1.532 117.215 115.700 -0.028 0.000 2.565 326 S HA 0.325 4.796 4.470 0.000 0.000 0.276 326 S C 0.400 175.012 174.600 0.020 0.000 1.326 326 S CA -0.026 58.200 58.200 0.043 0.000 1.045 326 S CB 0.706 63.987 63.200 0.135 0.000 0.918 326 S HN 0.513 nan 8.310 nan 0.000 0.505 327 A N 3.331 126.170 122.820 0.032 0.000 2.535 327 A HA 0.652 4.972 4.320 0.000 0.000 0.273 327 A C 0.925 178.515 177.584 0.010 0.000 1.267 327 A CA 0.177 52.221 52.037 0.012 0.000 0.940 327 A CB -0.998 18.006 19.000 0.007 0.000 1.101 327 A HN 1.929 nan 8.150 nan 0.000 0.521 328 G N -1.061 107.750 108.800 0.018 0.000 2.690 328 G HA2 -0.019 3.942 3.960 0.000 0.000 0.686 328 G HA3 -0.019 3.942 3.960 0.000 0.000 0.686 328 G C 0.645 175.564 174.900 0.031 0.000 1.277 328 G CA 0.185 45.278 45.100 -0.012 0.000 0.799 328 G HN 1.240 nan 8.290 nan 0.000 0.613 329 T N -1.880 112.670 114.554 -0.005 0.000 2.803 329 T HA -0.183 4.167 4.350 0.000 0.000 0.269 329 T C 2.046 176.786 174.700 0.066 0.000 1.052 329 T CA 2.305 64.452 62.100 0.077 0.000 1.136 329 T CB -0.129 68.746 68.868 0.011 0.000 0.864 329 T HN 0.817 nan 8.240 nan 0.000 0.467 330 Q N 0.401 120.216 119.800 0.025 0.000 2.049 330 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 330 Q C 2.448 178.457 176.000 0.014 0.000 0.971 330 Q CA 1.137 56.950 55.803 0.016 0.000 0.833 330 Q CB 0.039 28.779 28.738 0.004 0.000 0.896 330 Q HN 0.532 nan 8.270 nan 0.000 0.434 331 E N 0.694 120.903 120.200 0.014 0.000 2.150 331 E HA -0.161 4.189 4.350 0.000 0.000 0.193 331 E C 1.556 178.160 176.600 0.007 0.000 0.985 331 E CA 0.992 57.398 56.400 0.009 0.000 0.814 331 E CB -0.016 29.688 29.700 0.007 0.000 0.752 331 E HN 0.456 nan 8.360 nan 0.000 0.466 332 D N 0.824 121.240 120.400 0.028 0.000 2.117 332 D HA -0.090 4.550 4.640 0.000 0.000 0.198 332 D C 1.864 178.140 176.300 -0.041 0.000 0.982 332 D CA 1.313 55.319 54.000 0.009 0.000 0.828 332 D CB -0.205 40.648 40.800 0.089 0.000 0.967 332 D HN 0.135 nan 8.370 nan 0.000 0.464 333 A N 0.884 123.698 122.820 -0.009 0.000 1.930 333 A HA 0.010 4.330 4.320 0.000 0.000 0.217 333 A C 2.258 179.820 177.584 -0.036 0.000 1.175 333 A CA 1.997 54.018 52.037 -0.027 0.000 0.627 333 A CB -0.527 18.475 19.000 0.003 0.000 0.815 333 A HN 0.233 nan 8.150 nan 0.000 0.443 334 A N -1.054 121.753 122.820 -0.022 0.000 1.970 334 A HA 0.071 4.391 4.320 0.000 0.000 0.216 334 A C 2.375 179.946 177.584 -0.022 0.000 1.170 334 A CA 1.627 53.654 52.037 -0.017 0.000 0.645 334 A CB -0.611 18.385 19.000 -0.007 0.000 0.816 334 A HN 0.405 nan 8.150 nan 0.000 0.447 335 S N 0.124 115.803 115.700 -0.034 0.000 2.356 335 S HA -0.091 4.380 4.470 0.000 0.000 0.223 335 S C 1.811 176.377 174.600 -0.057 0.000 1.032 335 S CA 1.447 59.626 58.200 -0.037 0.000 1.005 335 S CB -0.414 62.756 63.200 -0.049 0.000 0.867 335 S HN 0.543 nan 8.310 nan 0.000 0.449 336 L N 0.725 121.858 121.223 -0.151 0.000 2.131 336 L HA -0.061 4.279 4.340 0.000 0.000 0.210 336 L C 2.693 179.543 176.870 -0.032 0.000 1.092 336 L CA 1.076 55.779 54.840 -0.229 0.000 0.759 336 L CB -0.545 41.270 42.059 -0.407 0.000 0.903 336 L HN 0.251 nan 8.230 nan 0.000 0.435 337 R N -0.132 120.356 120.500 -0.021 0.000 2.081 337 R HA -0.128 4.212 4.340 0.000 0.000 0.235 337 R C 2.291 178.603 176.300 0.020 0.000 1.131 337 R CA 1.341 57.447 56.100 0.010 0.000 0.960 337 R CB -0.246 30.052 30.300 -0.003 0.000 0.856 337 R HN 0.184 nan 8.270 nan 0.000 0.436 338 V N 0.492 120.417 119.914 0.018 0.000 2.343 338 V HA -0.251 3.869 4.120 0.000 0.000 0.247 338 V C 1.932 178.032 176.094 0.010 0.000 1.051 338 V CA 1.726 64.030 62.300 0.007 0.000 1.036 338 V CB -0.628 31.203 31.823 0.014 0.000 0.654 338 V HN 0.243 nan 8.190 nan 0.000 0.451 339 F N 1.596 121.485 119.950 -0.101 0.000 2.091 339 F HA -0.267 4.261 4.527 0.000 0.000 0.299 339 F C 2.471 178.185 175.800 -0.142 0.000 1.103 339 F CA 2.460 60.388 58.000 -0.121 0.000 1.228 339 F CB -0.529 38.385 39.000 -0.143 0.000 0.984 339 F HN 0.119 nan 8.300 nan 0.000 0.477 340 T N -0.332 114.275 114.554 0.089 0.000 2.821 340 T HA -0.173 4.177 4.350 0.000 0.000 0.267 340 T C 1.699 176.386 174.700 -0.022 0.000 1.046 340 T CA 1.651 63.811 62.100 0.101 0.000 1.139 340 T CB -0.302 68.695 68.868 0.215 0.000 0.871 340 T HN 0.352 nan 8.240 nan 0.000 0.454 341 E N 1.064 121.228 120.200 -0.060 0.000 2.051 341 E HA -0.045 4.305 4.350 0.000 0.000 0.192 341 E C 2.565 179.032 176.600 -0.222 0.000 0.991 341 E CA 1.022 57.360 56.400 -0.104 0.000 0.799 341 E CB -0.263 29.389 29.700 -0.080 0.000 0.748 341 E HN 0.456 nan 8.360 nan 0.000 0.449 342 A N 1.268 123.903 122.820 -0.309 0.000 1.865 342 A HA -0.241 4.079 4.320 0.000 0.000 0.217 342 A C 2.175 179.314 177.584 -0.742 0.000 1.191 342 A CA 1.667 53.362 52.037 -0.571 0.000 0.623 342 A CB -0.465 18.245 19.000 -0.484 0.000 0.826 342 A HN 0.146 nan 8.150 nan 0.000 0.444 343 M N -0.381 118.918 119.600 -0.501 0.000 2.149 343 M HA -0.125 4.355 4.480 0.000 0.000 0.261 343 M C 2.197 178.435 176.300 -0.105 0.000 1.064 343 M CA 2.097 57.234 55.300 -0.271 0.000 1.102 343 M CB -1.977 30.408 32.600 -0.358 0.000 1.369 343 M HN 0.479 nan 8.290 nan 0.000 0.408 344 T N 0.026 114.517 114.554 -0.106 0.000 2.746 344 T HA -0.108 4.242 4.350 0.000 0.000 0.267 344 T C 2.002 176.646 174.700 -0.092 0.000 1.039 344 T CA 1.113 63.184 62.100 -0.049 0.000 1.142 344 T CB -0.167 68.679 68.868 -0.036 0.000 0.866 344 T HN 0.375 nan 8.240 nan 0.000 0.444 345 R N 0.042 120.421 120.500 -0.202 0.000 2.096 345 R HA -0.066 4.274 4.340 0.000 0.000 0.235 345 R C 1.808 178.039 176.300 -0.114 0.000 1.127 345 R CA 1.217 57.197 56.100 -0.199 0.000 0.968 345 R CB -0.324 29.796 30.300 -0.301 0.000 0.861 345 R HN 0.434 nan 8.270 nan 0.000 0.440 346 Y N 0.267 120.508 120.300 -0.098 0.000 2.553 346 Y HA 0.056 4.606 4.550 0.000 0.000 0.303 346 Y C 0.878 176.724 175.900 -0.090 0.000 1.194 346 Y CA -0.106 57.915 58.100 -0.131 0.000 1.305 346 Y CB -0.389 38.010 38.460 -0.102 0.000 1.045 346 Y HN -0.023 nan 8.280 nan 0.000 0.514 347 S N -0.107 115.632 115.700 0.065 0.000 3.886 347 S HA -0.099 4.372 4.470 0.000 0.000 0.398 347 S C -0.092 174.544 174.600 0.059 0.000 0.931 347 S CA 0.416 58.647 58.200 0.051 0.000 1.217 347 S CB -1.414 61.804 63.200 0.030 0.000 0.874 347 S HN 0.752 nan 8.310 nan 0.000 0.521 348 A N 2.131 125.011 122.820 0.101 0.000 3.409 348 A HA 0.601 4.921 4.320 0.000 0.000 0.282 348 A C -2.290 175.441 177.584 0.245 0.000 1.064 348 A CA -0.789 51.350 52.037 0.170 0.000 0.889 348 A CB 0.968 20.125 19.000 0.261 0.000 1.251 348 A HN 0.437 nan 8.150 nan 0.000 0.538 349 P HA 0.351 nan 4.420 nan 0.000 0.274 349 P C -2.873 174.478 177.300 0.085 0.000 1.246 349 P CA -1.129 62.036 63.100 0.109 0.000 0.795 349 P CB 0.566 32.254 31.700 -0.019 0.000 1.006 350 P HA 0.143 nan 4.420 nan 0.000 0.278 350 P C 0.593 177.822 177.300 -0.118 0.000 1.258 350 P CA -0.052 62.927 63.100 -0.202 0.000 0.811 350 P CB 0.853 32.441 31.700 -0.187 0.000 1.063 351 G N 0.863 109.585 108.800 -0.131 0.000 2.670 351 G HA2 0.023 3.984 3.960 0.000 0.000 0.219 351 G HA3 0.023 3.984 3.960 0.000 0.000 0.219 351 G C -0.140 174.722 174.900 -0.064 0.000 1.342 351 G CA 0.045 45.103 45.100 -0.069 0.000 0.902 351 G HN 0.497 nan 8.290 nan 0.000 0.553 352 D N 2.423 122.786 120.400 -0.062 0.000 2.345 352 D HA 0.282 4.922 4.640 0.000 0.000 0.247 352 D C -2.249 174.022 176.300 -0.049 0.000 1.108 352 D CA -1.013 52.961 54.000 -0.043 0.000 0.894 352 D CB 1.107 41.891 40.800 -0.027 0.000 1.203 352 D HN 0.093 nan 8.370 nan 0.000 0.430 353 P HA 0.130 nan 4.420 nan 0.000 0.268 353 P C -2.433 174.878 177.300 0.018 0.000 1.204 353 P CA -1.029 62.073 63.100 0.003 0.000 0.768 353 P CB -0.234 31.471 31.700 0.007 0.000 0.842 354 P HA 0.104 nan 4.420 nan 0.000 0.271 354 P C -0.511 176.793 177.300 0.007 0.000 1.216 354 P CA 0.260 63.413 63.100 0.088 0.000 0.776 354 P CB 0.601 32.421 31.700 0.200 0.000 0.881 355 Q N 2.708 122.522 119.800 0.024 0.000 2.337 355 Q HA 0.437 4.777 4.340 0.000 0.000 0.266 355 Q C -2.385 173.605 176.000 -0.018 0.000 1.023 355 Q CA -2.184 53.615 55.803 -0.007 0.000 0.829 355 Q CB 1.667 30.413 28.738 0.014 0.000 1.306 355 Q HN 0.368 nan 8.270 nan 0.000 0.449 356 P HA 0.219 nan 4.420 nan 0.000 0.281 356 P C -0.481 176.655 177.300 -0.273 0.000 1.252 356 P CA -0.195 62.802 63.100 -0.171 0.000 0.778 356 P CB 1.174 32.745 31.700 -0.215 0.000 0.895 357 E N 2.220 122.250 120.200 -0.283 0.000 2.207 357 E HA 0.230 4.580 4.350 0.000 0.000 0.270 357 E C -0.397 176.012 176.600 -0.319 0.000 0.927 357 E CA -0.469 55.801 56.400 -0.216 0.000 0.799 357 E CB 1.367 31.041 29.700 -0.043 0.000 1.172 357 E HN 0.439 nan 8.360 nan 0.000 0.404 358 Y N -0.387 120.044 120.300 0.219 0.000 2.481 358 Y HA 0.158 4.708 4.550 0.000 0.000 0.247 358 Y C 0.307 176.446 175.900 0.398 0.000 1.151 358 Y CA -0.390 57.894 58.100 0.307 0.000 1.238 358 Y CB 0.980 39.535 38.460 0.158 0.000 1.179 358 Y HN 0.261 nan 8.280 nan 0.000 0.524 359 D N 0.343 120.900 120.400 0.262 0.000 2.492 359 D HA 0.123 4.764 4.640 0.000 0.000 0.248 359 D C 0.678 176.754 176.300 -0.374 0.000 1.101 359 D CA -0.362 53.653 54.000 0.025 0.000 0.840 359 D CB 1.853 42.673 40.800 0.033 0.000 1.209 359 D HN 0.092 nan 8.370 nan 0.000 0.524 360 L N 4.148 124.810 121.223 -0.936 0.000 2.127 360 L HA -0.061 4.279 4.340 0.000 0.000 0.211 360 L C 1.495 178.022 176.870 -0.573 0.000 1.089 360 L CA 1.913 56.014 54.840 -1.232 0.000 0.757 360 L CB -0.252 40.833 42.059 -1.624 0.000 0.899 360 L HN 0.521 nan 8.230 nan 0.000 0.434 361 E N -0.871 119.107 120.200 -0.371 0.000 2.358 361 E HA -0.083 4.267 4.350 0.000 0.000 0.195 361 E C 1.850 178.358 176.600 -0.152 0.000 1.010 361 E CA 0.565 56.834 56.400 -0.218 0.000 0.856 361 E CB -0.066 29.552 29.700 -0.137 0.000 0.795 361 E HN 0.536 nan 8.360 nan 0.000 0.504 362 L N 0.806 121.941 121.223 -0.147 0.000 2.592 362 L HA 0.207 4.547 4.340 0.000 0.000 0.227 362 L C 0.588 177.408 176.870 -0.083 0.000 1.127 362 L CA -0.088 54.702 54.840 -0.083 0.000 0.884 362 L CB 0.203 42.237 42.059 -0.042 0.000 1.065 362 L HN 0.030 nan 8.230 nan 0.000 0.457 363 I N 0.189 120.680 120.570 -0.132 0.000 2.325 363 I HA 0.116 4.286 4.170 0.000 0.000 0.291 363 I C 0.018 176.084 176.117 -0.084 0.000 1.019 363 I CA 0.102 61.339 61.300 -0.105 0.000 1.302 363 I CB 1.436 39.349 38.000 -0.146 0.000 1.401 363 I HN -0.085 nan 8.210 nan 0.000 0.485 364 T N 5.027 119.554 114.554 -0.044 0.000 2.749 364 T HA 0.439 4.790 4.350 0.000 0.000 0.287 364 T C -0.179 174.510 174.700 -0.019 0.000 0.970 364 T CA -0.611 61.474 62.100 -0.024 0.000 0.980 364 T CB 0.871 69.735 68.868 -0.006 0.000 0.924 364 T HN 0.721 nan 8.240 nan 0.000 0.456 365 S N 0.911 116.599 115.700 -0.019 0.000 2.548 365 S HA 0.420 4.890 4.470 0.000 0.000 0.276 365 S C 0.125 174.723 174.600 -0.003 0.000 1.129 365 S CA -0.796 57.391 58.200 -0.022 0.000 0.931 365 S CB 0.707 63.877 63.200 -0.051 0.000 1.068 365 S HN 0.881 nan 8.310 nan 0.000 0.480 366 C N 2.338 121.636 119.300 -0.002 0.000 4.235 366 C HA -0.170 4.290 4.460 0.000 0.000 0.301 366 C C 1.439 176.490 174.990 0.101 0.000 1.409 366 C CA 0.795 59.831 59.018 0.032 0.000 2.024 366 C CB -3.258 24.485 27.740 0.004 0.000 1.286 366 C HN 1.667 nan 8.230 nan 0.000 0.746 367 S N -1.843 113.910 115.700 0.088 0.000 3.257 367 S HA -0.214 4.256 4.470 0.000 0.000 0.300 367 S C 0.279 174.962 174.600 0.138 0.000 1.275 367 S CA 1.389 59.654 58.200 0.108 0.000 1.023 367 S CB -0.794 62.489 63.200 0.137 0.000 1.180 367 S HN 1.031 nan 8.310 nan 0.000 0.660 368 S N 2.256 118.035 115.700 0.132 0.000 2.513 368 S HA 0.647 5.117 4.470 0.000 0.000 0.299 368 S C -0.209 174.422 174.600 0.051 0.000 1.087 368 S CA -0.990 57.308 58.200 0.162 0.000 1.012 368 S CB 1.528 64.863 63.200 0.225 0.000 1.044 368 S HN 0.560 nan 8.310 nan 0.000 0.485 369 N N 0.429 119.143 118.700 0.024 0.000 2.335 369 N HA 0.462 5.203 4.740 0.000 0.000 0.304 369 N C -0.917 174.524 175.510 -0.113 0.000 1.135 369 N CA -0.601 52.413 53.050 -0.060 0.000 0.817 369 N CB 1.038 39.483 38.487 -0.070 0.000 1.294 369 N HN 0.295 nan 8.380 nan 0.000 0.497 370 V N 0.586 120.396 119.914 -0.173 0.000 2.715 370 V HA 0.299 4.419 4.120 0.000 0.000 0.299 370 V C 0.584 176.538 176.094 -0.233 0.000 1.054 370 V CA 0.142 62.312 62.300 -0.216 0.000 1.077 370 V CB 0.874 32.544 31.823 -0.255 0.000 0.972 370 V HN 0.887 nan 8.190 nan 0.000 0.484 371 S N 2.529 118.028 115.700 -0.335 0.000 2.671 371 S HA 0.743 5.214 4.470 0.000 0.000 0.277 371 S C -1.397 173.140 174.600 -0.106 0.000 1.165 371 S CA -0.438 57.603 58.200 -0.266 0.000 0.822 371 S CB 2.035 65.023 63.200 -0.352 0.000 1.150 371 S HN 0.674 nan 8.310 nan 0.000 0.479 372 V N 1.389 121.318 119.914 0.025 0.000 2.656 372 V HA 0.975 5.095 4.120 0.000 0.000 0.307 372 V C -0.276 175.740 176.094 -0.130 0.000 1.051 372 V CA 0.220 62.465 62.300 -0.091 0.000 0.893 372 V CB 1.084 32.721 31.823 -0.310 0.000 0.999 372 V HN 1.259 nan 8.190 nan 0.000 0.426 373 A N 5.072 127.669 122.820 -0.372 0.000 2.524 373 A HA 0.899 5.220 4.320 0.000 0.000 0.286 373 A C -1.252 175.804 177.584 -0.881 0.000 1.203 373 A CA -0.660 50.964 52.037 -0.689 0.000 0.736 373 A CB 1.779 20.218 19.000 -0.934 0.000 1.322 373 A HN 0.942 nan 8.150 nan 0.000 0.424 374 H N 0.397 119.127 119.070 -0.567 0.000 2.572 374 H HA 0.414 4.970 4.556 0.000 0.000 0.359 374 H C -0.944 174.026 175.328 -0.598 0.000 1.134 374 H CA -0.355 55.376 56.048 -0.529 0.000 1.187 374 H CB 1.803 31.264 29.762 -0.502 0.000 1.597 374 H HN 0.902 nan 8.280 nan 0.000 0.524 375 D N 0.917 121.212 120.400 -0.175 0.000 2.496 375 D HA 0.214 4.854 4.640 0.000 0.000 0.283 375 D C 1.410 177.799 176.300 0.147 0.000 1.214 375 D CA -0.394 53.582 54.000 -0.041 0.000 1.089 375 D CB 0.003 40.785 40.800 -0.030 0.000 1.141 375 D HN 0.410 nan 8.370 nan 0.000 0.580 376 A N -0.605 122.297 122.820 0.137 0.000 1.933 376 A HA -0.096 4.225 4.320 0.000 0.000 0.218 376 A C 2.029 179.676 177.584 0.107 0.000 1.175 376 A CA 1.685 53.802 52.037 0.134 0.000 0.628 376 A CB -0.911 18.142 19.000 0.087 0.000 0.814 376 A HN 0.431 nan 8.150 nan 0.000 0.444 377 S N -1.414 114.333 115.700 0.078 0.000 2.603 377 S HA 0.345 4.815 4.470 0.000 0.000 0.220 377 S C 1.487 176.120 174.600 0.054 0.000 0.967 377 S CA 0.776 59.008 58.200 0.053 0.000 0.920 377 S CB -0.069 63.151 63.200 0.034 0.000 0.773 377 S HN 1.564 nan 8.310 nan 0.000 0.529 378 G N 2.121 110.976 108.800 0.092 0.000 2.184 378 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 378 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 378 G C 0.133 175.059 174.900 0.043 0.000 0.975 378 G CA 0.449 45.581 45.100 0.052 0.000 0.642 378 G HN 0.537 nan 8.290 nan 0.000 0.536 379 K N 1.268 121.691 120.400 0.039 0.000 2.383 379 K HA 0.334 4.654 4.320 0.000 0.000 0.286 379 K C 0.950 177.549 176.600 -0.002 0.000 1.051 379 K CA -0.664 55.638 56.287 0.025 0.000 0.974 379 K CB 0.205 32.709 32.500 0.007 0.000 0.968 379 K HN 0.354 nan 8.250 nan 0.000 0.475 380 R N 1.898 122.398 120.500 0.000 0.000 2.583 380 R HA 0.000 4.341 4.340 0.000 0.000 0.274 380 R C -0.359 175.771 176.300 -0.283 0.000 0.998 380 R CA 0.175 56.156 56.100 -0.198 0.000 1.081 380 R CB 0.645 30.812 30.300 -0.221 0.000 0.940 380 R HN 0.394 nan 8.270 nan 0.000 0.413 381 V N 4.970 124.638 119.914 -0.411 0.000 2.777 381 V HA 0.337 4.457 4.120 0.000 0.000 0.306 381 V C -1.580 174.343 176.094 -0.286 0.000 1.112 381 V CA -0.783 61.346 62.300 -0.286 0.000 0.917 381 V CB 1.466 33.187 31.823 -0.169 0.000 1.018 381 V HN 0.615 nan 8.190 nan 0.000 0.426 382 Y N 7.061 127.354 120.300 -0.013 0.000 2.320 382 Y HA 0.740 5.291 4.550 0.000 0.000 0.324 382 Y C 0.011 175.986 175.900 0.125 0.000 1.190 382 Y CA 0.047 58.161 58.100 0.023 0.000 1.215 382 Y CB 1.452 39.881 38.460 -0.052 0.000 1.221 382 Y HN 0.811 nan 8.280 nan 0.000 0.486 383 Y N -0.553 119.803 120.300 0.093 0.000 2.597 383 Y HA 0.717 5.268 4.550 0.000 0.000 0.340 383 Y C -2.076 173.871 175.900 0.079 0.000 1.097 383 Y CA -2.199 55.934 58.100 0.055 0.000 1.037 383 Y CB 0.646 39.107 38.460 0.002 0.000 1.305 383 Y HN 0.449 nan 8.280 nan 0.000 0.463 384 L N 2.684 123.917 121.223 0.016 0.000 2.312 384 L HA 0.719 5.059 4.340 0.000 0.000 0.281 384 L C 0.302 177.276 176.870 0.173 0.000 1.070 384 L CA -0.311 54.522 54.840 -0.013 0.000 0.805 384 L CB 1.760 43.847 42.059 0.046 0.000 1.174 384 L HN 0.992 nan 8.230 nan 0.000 0.434 385 T N 2.422 117.070 114.554 0.156 0.000 2.778 385 T HA 0.794 5.144 4.350 0.000 0.000 0.293 385 T C -1.279 173.584 174.700 0.272 0.000 1.144 385 T CA -0.671 61.642 62.100 0.355 0.000 1.010 385 T CB 1.701 70.717 68.868 0.248 0.000 1.325 385 T HN 0.797 nan 8.240 nan 0.000 0.515 386 R N 0.512 121.115 120.500 0.172 0.000 2.733 386 R HA 0.507 4.847 4.340 0.000 0.000 0.272 386 R C -1.492 174.667 176.300 -0.235 0.000 1.029 386 R CA -1.003 55.071 56.100 -0.044 0.000 0.888 386 R CB 0.400 30.637 30.300 -0.105 0.000 1.251 386 R HN 0.497 nan 8.270 nan 0.000 0.464 387 D N 1.580 121.837 120.400 -0.239 0.000 2.450 387 D HA 0.059 4.699 4.640 0.000 0.000 0.247 387 D C -1.452 174.503 176.300 -0.575 0.000 1.162 387 D CA -1.273 52.536 54.000 -0.319 0.000 0.879 387 D CB 1.313 42.003 40.800 -0.184 0.000 1.163 387 D HN 0.335 nan 8.370 nan 0.000 0.472 388 P HA 0.051 nan 4.420 nan 0.000 0.257 388 P C 1.096 178.069 177.300 -0.545 0.000 1.281 388 P CA 0.047 62.476 63.100 -1.119 0.000 0.826 388 P CB 0.349 31.227 31.700 -1.369 0.000 1.237 389 T N -0.224 114.131 114.554 -0.331 0.000 2.652 389 T HA -0.131 4.219 4.350 0.000 0.000 0.267 389 T C 1.653 176.287 174.700 -0.109 0.000 1.039 389 T CA 2.435 64.439 62.100 -0.160 0.000 1.153 389 T CB -1.002 67.815 68.868 -0.085 0.000 0.863 389 T HN 0.222 nan 8.240 nan 0.000 0.428 390 T N 2.061 116.549 114.554 -0.110 0.000 2.701 390 T HA -0.036 4.314 4.350 0.000 0.000 0.263 390 T C -0.514 174.135 174.700 -0.085 0.000 1.040 390 T CA 1.031 63.093 62.100 -0.063 0.000 1.147 390 T CB -1.385 67.476 68.868 -0.012 0.000 0.865 390 T HN 0.320 nan 8.240 nan 0.000 0.426 391 P HA -0.033 nan 4.420 nan 0.000 0.216 391 P C 1.453 178.776 177.300 0.039 0.000 1.150 391 P CA 0.976 64.055 63.100 -0.034 0.000 0.843 391 P CB -0.217 31.419 31.700 -0.106 0.000 0.787 392 L N -1.439 119.764 121.223 -0.033 0.000 2.072 392 L HA -0.076 4.264 4.340 0.000 0.000 0.205 392 L C 2.513 179.420 176.870 0.062 0.000 1.079 392 L CA 1.324 56.178 54.840 0.023 0.000 0.752 392 L CB -1.244 40.790 42.059 -0.041 0.000 0.906 392 L HN -0.067 nan 8.230 nan 0.000 0.436 393 A N 0.400 123.245 122.820 0.041 0.000 1.948 393 A HA -0.236 4.084 4.320 0.000 0.000 0.220 393 A C 2.380 180.034 177.584 0.117 0.000 1.177 393 A CA 1.749 53.834 52.037 0.079 0.000 0.636 393 A CB -0.484 18.543 19.000 0.046 0.000 0.815 393 A HN 0.352 nan 8.150 nan 0.000 0.449 394 R N -0.949 119.596 120.500 0.074 0.000 2.119 394 R HA 0.099 4.440 4.340 0.000 0.000 0.222 394 R C 2.461 178.914 176.300 0.255 0.000 1.088 394 R CA 0.873 57.033 56.100 0.100 0.000 0.984 394 R CB -0.349 29.944 30.300 -0.012 0.000 0.884 394 R HN 0.504 nan 8.270 nan 0.000 0.447 395 A N 1.446 124.441 122.820 0.291 0.000 1.902 395 A HA -0.108 4.212 4.320 0.000 0.000 0.217 395 A C 2.366 180.162 177.584 0.354 0.000 1.181 395 A CA 1.637 53.956 52.037 0.471 0.000 0.623 395 A CB -0.581 18.730 19.000 0.518 0.000 0.818 395 A HN 0.366 nan 8.150 nan 0.000 0.443 396 A N -1.273 121.674 122.820 0.211 0.000 1.908 396 A HA -0.217 4.103 4.320 0.000 0.000 0.218 396 A C 2.108 179.798 177.584 0.176 0.000 1.181 396 A CA 1.479 53.600 52.037 0.139 0.000 0.627 396 A CB -0.897 18.180 19.000 0.128 0.000 0.818 396 A HN 0.834 nan 8.150 nan 0.000 0.445 397 W N 0.896 122.234 121.300 0.063 0.000 2.358 397 W HA -0.129 4.532 4.660 0.000 0.000 0.303 397 W C 1.571 178.132 176.519 0.070 0.000 1.208 397 W CA 1.882 59.254 57.345 0.045 0.000 1.274 397 W CB -0.241 29.232 29.460 0.021 0.000 1.138 397 W HN 0.550 nan 8.180 nan 0.000 0.515 398 E N -0.973 119.479 120.200 0.421 0.000 2.427 398 E HA -0.091 4.259 4.350 0.000 0.000 0.196 398 E C 1.906 178.665 176.600 0.266 0.000 1.028 398 E CA 1.060 57.681 56.400 0.369 0.000 0.864 398 E CB -0.026 29.958 29.700 0.473 0.000 0.813 398 E HN 0.036 nan 8.360 nan 0.000 0.514 399 T N 0.139 114.814 114.554 0.201 0.000 2.904 399 T HA -0.030 4.320 4.350 0.000 0.000 0.267 399 T C 1.736 176.412 174.700 -0.041 0.000 1.059 399 T CA 1.154 63.296 62.100 0.070 0.000 1.137 399 T CB 0.124 69.045 68.868 0.089 0.000 0.879 399 T HN 0.214 nan 8.240 nan 0.000 0.467 400 A N 0.202 122.973 122.820 -0.081 0.000 2.167 400 A HA 0.336 4.656 4.320 0.000 0.000 0.208 400 A C 0.951 178.432 177.584 -0.172 0.000 1.198 400 A CA 0.004 51.947 52.037 -0.158 0.000 0.863 400 A CB 0.486 19.349 19.000 -0.228 0.000 0.904 400 A HN 0.086 nan 8.150 nan 0.000 0.484 401 R N 0.518 120.939 120.500 -0.131 0.000 2.561 401 R HA 0.384 4.724 4.340 0.000 0.000 0.297 401 R C -1.601 174.712 176.300 0.021 0.000 0.969 401 R CA -0.571 55.507 56.100 -0.037 0.000 0.879 401 R CB 0.802 31.118 30.300 0.026 0.000 1.178 401 R HN 0.459 nan 8.270 nan 0.000 0.445 402 H N 0.697 119.840 119.070 0.122 0.000 2.886 402 H HA 0.135 4.691 4.556 0.000 0.000 0.329 402 H C 0.563 175.970 175.328 0.132 0.000 1.044 402 H CA 0.823 56.950 56.048 0.131 0.000 1.456 402 H CB 0.660 30.477 29.762 0.092 0.000 1.464 402 H HN 0.521 nan 8.280 nan 0.000 0.573 403 T N 0.632 115.321 114.554 0.224 0.000 2.924 403 T HA 0.251 4.601 4.350 0.000 0.000 0.291 403 T C -1.616 173.106 174.700 0.037 0.000 1.045 403 T CA -1.956 60.221 62.100 0.128 0.000 1.015 403 T CB 1.891 70.827 68.868 0.113 0.000 1.103 403 T HN 0.340 nan 8.240 nan 0.000 0.496 404 P HA 0.088 nan 4.420 nan 0.000 0.219 404 P C 0.070 177.199 177.300 -0.283 0.000 1.150 404 P CA 0.375 63.330 63.100 -0.241 0.000 0.814 404 P CB 0.090 31.556 31.700 -0.390 0.000 0.787 405 V N 2.198 122.000 119.914 -0.187 0.000 2.409 405 V HA 0.221 4.341 4.120 0.000 0.000 0.291 405 V C -0.091 175.946 176.094 -0.094 0.000 1.020 405 V CA -0.780 61.435 62.300 -0.141 0.000 0.848 405 V CB 1.435 33.183 31.823 -0.125 0.000 0.990 405 V HN 0.029 nan 8.190 nan 0.000 0.430 406 N N 3.286 121.900 118.700 -0.143 0.000 2.521 406 N HA 0.066 4.806 4.740 0.000 0.000 0.236 406 N C 1.335 176.642 175.510 -0.338 0.000 1.067 406 N CA 0.146 53.059 53.050 -0.227 0.000 0.939 406 N CB 1.673 39.906 38.487 -0.424 0.000 1.201 406 N HN 0.811 nan 8.380 nan 0.000 0.511 407 S N 2.233 117.852 115.700 -0.135 0.000 2.423 407 S HA -0.107 4.363 4.470 0.000 0.000 0.231 407 S C 1.829 176.394 174.600 -0.058 0.000 1.014 407 S CA 0.118 58.271 58.200 -0.077 0.000 0.965 407 S CB -0.383 62.818 63.200 0.002 0.000 0.785 407 S HN 0.788 nan 8.310 nan 0.000 0.495 408 W N 1.318 122.548 121.300 -0.116 0.000 2.338 408 W HA -0.060 4.600 4.660 0.000 0.000 0.304 408 W C 1.686 178.118 176.519 -0.144 0.000 1.212 408 W CA 0.560 57.789 57.345 -0.194 0.000 1.264 408 W CB -1.076 27.932 29.460 -0.754 0.000 1.142 408 W HN 0.376 nan 8.180 nan 0.000 0.512 409 L N 2.839 123.434 121.223 -1.047 0.000 2.072 409 L HA 0.154 4.494 4.340 0.000 0.000 0.205 409 L C 2.704 179.376 176.870 -0.329 0.000 1.079 409 L CA 2.749 57.058 54.840 -0.886 0.000 0.752 409 L CB -1.350 39.955 42.059 -1.258 0.000 0.906 409 L HN 0.053 nan 8.230 nan 0.000 0.436 410 G N -0.495 108.141 108.800 -0.274 0.000 2.446 410 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 410 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 410 G C 1.482 176.396 174.900 0.024 0.000 1.168 410 G CA 0.888 45.916 45.100 -0.121 0.000 0.771 410 G HN 0.452 nan 8.290 nan 0.000 0.551 411 N N 0.480 119.260 118.700 0.134 0.000 2.188 411 N HA -0.012 4.728 4.740 0.000 0.000 0.184 411 N C 2.280 177.959 175.510 0.282 0.000 1.018 411 N CA 0.699 53.968 53.050 0.364 0.000 0.858 411 N CB -0.134 38.622 38.487 0.448 0.000 0.989 411 N HN 0.348 nan 8.380 nan 0.000 0.426 412 I N 1.080 121.756 120.570 0.176 0.000 2.202 412 I HA -0.211 3.959 4.170 0.000 0.000 0.242 412 I C 2.120 178.293 176.117 0.093 0.000 1.091 412 I CA 0.853 62.233 61.300 0.133 0.000 1.368 412 I CB -0.150 37.985 38.000 0.225 0.000 1.058 412 I HN 0.031 nan 8.210 nan 0.000 0.410 413 I N 0.012 120.633 120.570 0.085 0.000 2.208 413 I HA -0.309 3.861 4.170 0.000 0.000 0.245 413 I C 2.368 178.582 176.117 0.162 0.000 1.097 413 I CA 1.323 62.696 61.300 0.122 0.000 1.363 413 I CB -0.162 37.876 38.000 0.063 0.000 1.051 413 I HN 0.269 nan 8.210 nan 0.000 0.413 414 M N -1.216 118.410 119.600 0.043 0.000 2.476 414 M HA -0.032 4.448 4.480 0.000 0.000 0.262 414 M C 0.865 177.014 176.300 -0.251 0.000 1.111 414 M CA 1.392 56.628 55.300 -0.106 0.000 1.127 414 M CB -0.442 31.994 32.600 -0.274 0.000 1.376 414 M HN 0.177 nan 8.290 nan 0.000 0.465 415 Y N -0.736 119.568 120.300 0.006 0.000 2.706 415 Y HA 0.476 5.026 4.550 0.000 0.000 0.255 415 Y C 1.815 177.478 175.900 -0.396 0.000 1.163 415 Y CA -0.278 57.719 58.100 -0.172 0.000 1.174 415 Y CB -0.708 37.588 38.460 -0.273 0.000 1.200 415 Y HN 0.148 nan 8.280 nan 0.000 0.544 416 A N 1.118 123.754 122.820 -0.307 0.000 1.927 416 A HA -0.199 4.121 4.320 0.000 0.000 0.220 416 A C -0.382 176.924 177.584 -0.464 0.000 1.185 416 A CA 1.926 53.728 52.037 -0.391 0.000 0.639 416 A CB -1.451 17.302 19.000 -0.412 0.000 0.820 416 A HN 0.282 nan 8.150 nan 0.000 0.451 417 P HA 0.011 nan 4.420 nan 0.000 0.229 417 P C 0.749 177.804 177.300 -0.409 0.000 1.160 417 P CA 1.292 64.125 63.100 -0.444 0.000 0.777 417 P CB -0.489 30.984 31.700 -0.379 0.000 0.814 418 T N -2.574 111.763 114.554 -0.362 0.000 2.860 418 T HA 0.106 4.456 4.350 0.000 0.000 0.299 418 T C 1.120 175.436 174.700 -0.640 0.000 1.045 418 T CA -0.605 61.253 62.100 -0.404 0.000 1.071 418 T CB 0.557 69.010 68.868 -0.691 0.000 0.985 418 T HN -0.156 nan 8.240 nan 0.000 0.537 419 L N 1.598 122.365 121.223 -0.761 0.000 2.093 419 L HA 0.076 4.417 4.340 0.000 0.000 0.208 419 L C 2.336 178.895 176.870 -0.518 0.000 1.085 419 L CA 1.486 55.816 54.840 -0.850 0.000 0.755 419 L CB -0.686 40.780 42.059 -0.989 0.000 0.904 419 L HN 0.910 nan 8.230 nan 0.000 0.435 420 W N -1.326 119.774 121.300 -0.333 0.000 2.576 420 W HA 0.224 4.884 4.660 0.000 0.000 0.270 420 W C 1.870 178.250 176.519 -0.232 0.000 1.255 420 W CA 0.552 57.728 57.345 -0.282 0.000 1.314 420 W CB -1.056 28.272 29.460 -0.221 0.000 1.101 420 W HN 0.280 nan 8.180 nan 0.000 0.595 421 A N 1.630 124.014 122.820 -0.727 0.000 1.970 421 A HA -0.017 4.304 4.320 0.000 0.000 0.216 421 A C 2.249 179.673 177.584 -0.266 0.000 1.170 421 A CA 0.972 52.721 52.037 -0.480 0.000 0.645 421 A CB -0.560 17.993 19.000 -0.745 0.000 0.816 421 A HN 0.242 nan 8.150 nan 0.000 0.447 422 R N -1.122 119.135 120.500 -0.405 0.000 2.055 422 R HA 0.134 4.474 4.340 0.000 0.000 0.226 422 R C 2.175 178.263 176.300 -0.354 0.000 1.135 422 R CA 1.528 57.389 56.100 -0.398 0.000 0.959 422 R CB -0.269 29.646 30.300 -0.642 0.000 0.854 422 R HN 0.479 nan 8.270 nan 0.000 0.431 423 M N -0.343 118.937 119.600 -0.534 0.000 2.334 423 M HA 0.008 4.488 4.480 0.000 0.000 0.266 423 M C 1.848 178.053 176.300 -0.158 0.000 1.082 423 M CA 1.412 56.470 55.300 -0.404 0.000 1.141 423 M CB 0.188 32.498 32.600 -0.483 0.000 1.380 423 M HN 0.118 nan 8.290 nan 0.000 0.440 424 I N -0.697 119.627 120.570 -0.409 0.000 2.900 424 I HA -0.098 4.072 4.170 0.000 0.000 0.251 424 I C 2.095 178.023 176.117 -0.315 0.000 1.102 424 I CA 0.355 61.125 61.300 -0.883 0.000 1.457 424 I CB -0.181 37.258 38.000 -0.936 0.000 1.285 424 I HN 0.122 nan 8.210 nan 0.000 0.459 425 L N 0.253 121.475 121.223 -0.001 0.000 2.017 425 L HA -0.210 4.130 4.340 0.000 0.000 0.208 425 L C 2.671 179.840 176.870 0.498 0.000 1.073 425 L CA 1.690 56.723 54.840 0.322 0.000 0.745 425 L CB -0.384 41.895 42.059 0.368 0.000 0.894 425 L HN 0.294 nan 8.230 nan 0.000 0.432 426 M N -1.029 118.824 119.600 0.421 0.000 2.086 426 M HA -0.178 4.302 4.480 0.000 0.000 0.261 426 M C 2.307 179.105 176.300 0.829 0.000 1.067 426 M CA 2.013 57.676 55.300 0.605 0.000 1.116 426 M CB -0.572 32.205 32.600 0.296 0.000 1.348 426 M HN 0.238 nan 8.290 nan 0.000 0.407 427 T N -1.320 113.687 114.554 0.755 0.000 2.708 427 T HA -0.228 4.122 4.350 0.000 0.000 0.266 427 T C 1.653 176.666 174.700 0.521 0.000 1.037 427 T CA 1.909 64.423 62.100 0.691 0.000 1.146 427 T CB -0.548 68.780 68.868 0.766 0.000 0.865 427 T HN 0.461 nan 8.240 nan 0.000 0.435 428 H N 0.236 119.533 119.070 0.378 0.000 2.321 428 H HA 0.005 4.561 4.556 0.000 0.000 0.300 428 H C 1.767 177.029 175.328 -0.111 0.000 1.087 428 H CA 1.568 57.711 56.048 0.159 0.000 1.319 428 H CB -0.426 29.316 29.762 -0.033 0.000 1.379 428 H HN 0.343 nan 8.280 nan 0.000 0.501 429 F N -1.202 118.746 119.950 -0.004 0.000 2.234 429 F HA 0.014 4.541 4.527 0.000 0.000 0.296 429 F C 1.985 177.642 175.800 -0.238 0.000 1.089 429 F CA 0.540 58.309 58.000 -0.384 0.000 1.343 429 F CB -0.519 37.917 39.000 -0.939 0.000 1.040 429 F HN 0.135 nan 8.300 nan 0.000 0.498 430 F N -0.476 119.582 119.950 0.179 0.000 2.216 430 F HA -0.213 4.314 4.527 0.000 0.000 0.300 430 F C 2.758 178.580 175.800 0.037 0.000 1.085 430 F CA 1.553 59.657 58.000 0.173 0.000 1.326 430 F CB -0.833 38.357 39.000 0.317 0.000 1.027 430 F HN -0.101 nan 8.300 nan 0.000 0.497 431 S N 0.470 116.250 115.700 0.133 0.000 2.359 431 S HA -0.208 4.263 4.470 0.000 0.000 0.224 431 S C 2.119 176.670 174.600 -0.082 0.000 1.035 431 S CA 1.620 59.816 58.200 -0.007 0.000 1.018 431 S CB -0.481 62.690 63.200 -0.049 0.000 0.876 431 S HN 0.334 nan 8.310 nan 0.000 0.448 432 I N 1.065 121.525 120.570 -0.184 0.000 2.226 432 I HA -0.158 4.012 4.170 0.000 0.000 0.245 432 I C 2.194 178.262 176.117 -0.082 0.000 1.100 432 I CA 1.064 62.251 61.300 -0.188 0.000 1.374 432 I CB -0.309 37.509 38.000 -0.303 0.000 1.057 432 I HN 0.307 nan 8.210 nan 0.000 0.413 433 L N 0.030 121.213 121.223 -0.067 0.000 2.141 433 L HA -0.193 4.147 4.340 0.000 0.000 0.209 433 L C 2.484 179.360 176.870 0.011 0.000 1.094 433 L CA 1.104 55.926 54.840 -0.030 0.000 0.763 433 L CB -0.379 41.621 42.059 -0.099 0.000 0.908 433 L HN 0.282 nan 8.230 nan 0.000 0.437 434 L N -0.406 120.835 121.223 0.029 0.000 2.027 434 L HA -0.162 4.178 4.340 0.000 0.000 0.206 434 L C 2.844 179.723 176.870 0.016 0.000 1.074 434 L CA 1.221 56.086 54.840 0.042 0.000 0.745 434 L CB -0.642 41.447 42.059 0.051 0.000 0.898 434 L HN 0.207 nan 8.230 nan 0.000 0.433 435 A N -0.995 121.822 122.820 -0.005 0.000 2.019 435 A HA -0.186 4.134 4.320 0.000 0.000 0.219 435 A C 2.129 179.712 177.584 -0.001 0.000 1.164 435 A CA 1.289 53.319 52.037 -0.012 0.000 0.644 435 A CB -0.222 18.759 19.000 -0.032 0.000 0.805 435 A HN 0.414 nan 8.150 nan 0.000 0.449 436 Q N -0.879 118.925 119.800 0.007 0.000 2.408 436 Q HA 0.066 4.406 4.340 0.000 0.000 0.205 436 Q C -0.429 175.588 176.000 0.029 0.000 0.919 436 Q CA 0.473 56.290 55.803 0.022 0.000 0.932 436 Q CB 0.061 28.821 28.738 0.037 0.000 1.058 436 Q HN 0.784 nan 8.270 nan 0.000 0.517 437 E N 0.625 120.842 120.200 0.029 0.000 2.271 437 E HA -0.238 4.112 4.350 0.000 0.000 0.223 437 E C -0.378 176.248 176.600 0.044 0.000 1.223 437 E CA 0.236 56.658 56.400 0.037 0.000 0.704 437 E CB -1.309 28.410 29.700 0.031 0.000 1.194 437 E HN 0.385 nan 8.360 nan 0.000 0.375 438 Q N -0.174 119.655 119.800 0.048 0.000 2.155 438 Q HA 0.250 4.590 4.340 0.000 0.000 0.273 438 Q C 1.494 177.529 176.000 0.059 0.000 0.857 438 Q CA -0.251 55.587 55.803 0.058 0.000 1.116 438 Q CB 0.516 29.297 28.738 0.071 0.000 1.209 438 Q HN 0.383 nan 8.270 nan 0.000 0.460 439 L N 0.169 121.428 121.223 0.061 0.000 2.093 439 L HA -0.147 4.193 4.340 0.000 0.000 0.208 439 L C 1.775 178.695 176.870 0.084 0.000 1.085 439 L CA 1.049 55.933 54.840 0.074 0.000 0.755 439 L CB -0.026 42.103 42.059 0.117 0.000 0.904 439 L HN 0.312 nan 8.230 nan 0.000 0.435 440 E N 0.237 120.483 120.200 0.077 0.000 2.427 440 E HA -0.079 4.271 4.350 0.000 0.000 0.196 440 E C 0.693 177.335 176.600 0.070 0.000 1.028 440 E CA 0.194 56.637 56.400 0.072 0.000 0.864 440 E CB 0.052 29.789 29.700 0.061 0.000 0.813 440 E HN 0.324 nan 8.360 nan 0.000 0.514 441 K N 1.607 122.050 120.400 0.072 0.000 2.349 441 K HA 0.261 4.581 4.320 0.000 0.000 0.288 441 K C -0.495 176.154 176.600 0.081 0.000 1.058 441 K CA -0.202 56.130 56.287 0.074 0.000 0.953 441 K CB 0.708 33.255 32.500 0.079 0.000 0.997 441 K HN -0.138 nan 8.250 nan 0.000 0.477 442 A N 5.574 128.440 122.820 0.077 0.000 2.450 442 A HA 0.288 4.608 4.320 0.000 0.000 0.255 442 A C -0.466 177.167 177.584 0.081 0.000 1.096 442 A CA -0.218 51.867 52.037 0.080 0.000 0.778 442 A CB 0.075 19.125 19.000 0.083 0.000 1.031 442 A HN 0.763 nan 8.150 nan 0.000 0.494 443 L N 2.189 123.450 121.223 0.064 0.000 2.342 443 L HA 0.392 4.732 4.340 0.000 0.000 0.271 443 L C -0.849 176.033 176.870 0.019 0.000 1.008 443 L CA -1.023 53.841 54.840 0.040 0.000 0.818 443 L CB 2.061 44.123 42.059 0.004 0.000 1.296 443 L HN 0.582 nan 8.230 nan 0.000 0.427 444 D N 1.476 121.891 120.400 0.025 0.000 2.225 444 D HA 0.484 5.124 4.640 0.000 0.000 0.248 444 D C -0.483 175.784 176.300 -0.054 0.000 1.096 444 D CA 0.010 54.036 54.000 0.043 0.000 0.863 444 D CB 1.448 42.310 40.800 0.104 0.000 1.156 444 D HN 0.591 nan 8.370 nan 0.000 0.450 445 C N 0.622 119.896 119.300 -0.043 0.000 3.323 445 C HA 0.668 5.128 4.460 0.000 0.000 0.324 445 C C -1.082 173.888 174.990 -0.034 0.000 1.428 445 C CA -0.877 58.078 59.018 -0.105 0.000 1.368 445 C CB 1.271 28.881 27.740 -0.216 0.000 1.731 445 C HN 0.493 nan 8.230 nan 0.000 0.455 446 Q N 0.609 120.375 119.800 -0.058 0.000 2.331 446 Q HA 0.726 5.066 4.340 0.000 0.000 0.267 446 Q C -1.281 174.676 176.000 -0.071 0.000 1.006 446 Q CA -0.250 55.548 55.803 -0.008 0.000 0.818 446 Q CB 2.098 30.844 28.738 0.012 0.000 1.276 446 Q HN 0.700 nan 8.270 nan 0.000 0.450 447 I N 3.080 123.602 120.570 -0.080 0.000 2.410 447 I HA 0.194 4.364 4.170 0.000 0.000 0.286 447 I C -0.946 175.159 176.117 -0.019 0.000 1.009 447 I CA -0.841 60.298 61.300 -0.268 0.000 1.111 447 I CB 0.988 38.491 38.000 -0.828 0.000 1.262 447 I HN 0.666 nan 8.210 nan 0.000 0.443 448 Y N 5.218 125.552 120.300 0.056 0.000 3.305 448 Y HA -0.255 4.296 4.550 0.000 0.000 0.212 448 Y C 1.464 177.346 175.900 -0.031 0.000 1.248 448 Y CA 1.018 59.147 58.100 0.048 0.000 1.359 448 Y CB -2.037 36.458 38.460 0.058 0.000 1.407 448 Y HN 0.984 nan 8.280 nan 0.000 0.572 449 G N -2.221 106.679 108.800 0.168 0.000 2.253 449 G HA2 -0.030 3.930 3.960 0.000 0.000 0.251 449 G HA3 -0.030 3.930 3.960 0.000 0.000 0.251 449 G C 0.473 175.435 174.900 0.102 0.000 0.998 449 G CA 0.134 45.302 45.100 0.115 0.000 0.621 449 G HN 1.578 nan 8.290 nan 0.000 0.524 450 A N -0.404 122.495 122.820 0.132 0.000 2.327 450 A HA 0.636 4.956 4.320 0.000 0.000 0.283 450 A C 0.673 178.173 177.584 -0.140 0.000 1.127 450 A CA 0.468 52.463 52.037 -0.070 0.000 0.810 450 A CB 0.899 19.858 19.000 -0.068 0.000 1.066 450 A HN 1.481 nan 8.150 nan 0.000 0.492 451 C N 2.334 121.451 119.300 -0.305 0.000 2.388 451 C HA 0.726 5.186 4.460 0.000 0.000 0.362 451 C C -1.031 173.633 174.990 -0.542 0.000 1.266 451 C CA -0.343 58.576 59.018 -0.165 0.000 2.028 451 C CB -1.185 26.628 27.740 0.122 0.000 2.440 451 C HN 0.654 nan 8.230 nan 0.000 0.547 452 Y N 3.096 123.268 120.300 -0.213 0.000 2.373 452 Y HA 0.352 4.902 4.550 0.000 0.000 0.336 452 Y C 0.360 176.180 175.900 -0.133 0.000 0.979 452 Y CA -0.308 57.620 58.100 -0.286 0.000 1.080 452 Y CB 1.774 40.035 38.460 -0.331 0.000 1.190 452 Y HN 0.612 nan 8.280 nan 0.000 0.446 453 S N 5.084 120.786 115.700 0.003 0.000 2.422 453 S HA 0.524 4.994 4.470 0.000 0.000 0.283 453 S C -0.758 173.911 174.600 0.114 0.000 1.163 453 S CA -0.427 57.835 58.200 0.105 0.000 1.054 453 S CB -0.497 62.794 63.200 0.150 0.000 0.967 453 S HN 0.447 nan 8.310 nan 0.000 0.499 454 I N 4.340 124.965 120.570 0.093 0.000 2.465 454 I HA 0.374 4.544 4.170 0.000 0.000 0.291 454 I C 0.172 176.335 176.117 0.075 0.000 1.014 454 I CA -0.639 60.719 61.300 0.096 0.000 1.093 454 I CB 1.791 39.834 38.000 0.073 0.000 1.267 454 I HN 0.646 nan 8.210 nan 0.000 0.431 455 E N 7.161 127.414 120.200 0.088 0.000 2.194 455 E HA 0.196 4.546 4.350 0.000 0.000 0.284 455 E C -1.603 175.060 176.600 0.106 0.000 1.035 455 E CA -1.468 54.985 56.400 0.088 0.000 0.836 455 E CB 1.326 31.076 29.700 0.084 0.000 1.070 455 E HN 0.313 nan 8.360 nan 0.000 0.401 456 P HA -0.186 nan 4.420 nan 0.000 0.217 456 P C 0.884 178.338 177.300 0.256 0.000 1.148 456 P CA 1.124 64.316 63.100 0.153 0.000 0.828 456 P CB 0.203 31.941 31.700 0.063 0.000 0.783 457 L N -1.065 120.285 121.223 0.211 0.000 2.456 457 L HA -0.097 4.243 4.340 0.000 0.000 0.224 457 L C 1.229 178.198 176.870 0.165 0.000 1.148 457 L CA 1.043 56.017 54.840 0.223 0.000 0.825 457 L CB -0.662 41.497 42.059 0.166 0.000 0.937 457 L HN -0.065 nan 8.230 nan 0.000 0.450 458 D N -0.527 119.956 120.400 0.138 0.000 2.339 458 D HA 0.031 4.671 4.640 0.000 0.000 0.217 458 D C 2.224 178.589 176.300 0.108 0.000 1.050 458 D CA 0.262 54.316 54.000 0.090 0.000 0.856 458 D CB 0.288 41.123 40.800 0.058 0.000 0.922 458 D HN 0.239 nan 8.370 nan 0.000 0.518 459 L N 1.036 122.368 121.223 0.181 0.000 2.013 459 L HA -0.173 4.167 4.340 0.000 0.000 0.212 459 L C -0.476 176.512 176.870 0.196 0.000 1.073 459 L CA 1.668 56.636 54.840 0.213 0.000 0.753 459 L CB -1.361 40.890 42.059 0.321 0.000 0.890 459 L HN 0.071 nan 8.230 nan 0.000 0.432 460 P HA -0.195 nan 4.420 nan 0.000 0.215 460 P C 1.352 178.711 177.300 0.099 0.000 1.157 460 P CA 1.284 64.442 63.100 0.097 0.000 0.868 460 P CB 0.032 31.636 31.700 -0.160 0.000 0.788 461 Q N -0.904 118.896 119.800 0.001 0.000 2.124 461 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 461 Q C 2.167 178.153 176.000 -0.024 0.000 0.977 461 Q CA 1.199 56.980 55.803 -0.036 0.000 0.850 461 Q CB -0.903 27.798 28.738 -0.062 0.000 0.901 461 Q HN 0.267 nan 8.270 nan 0.000 0.429 462 I N -0.115 120.456 120.570 0.001 0.000 2.202 462 I HA -0.255 3.916 4.170 0.000 0.000 0.242 462 I C 1.885 178.029 176.117 0.046 0.000 1.091 462 I CA 1.131 62.413 61.300 -0.029 0.000 1.368 462 I CB -0.176 37.851 38.000 0.045 0.000 1.058 462 I HN 0.190 nan 8.210 nan 0.000 0.410 463 I N 0.294 120.947 120.570 0.140 0.000 2.315 463 I HA -0.261 3.909 4.170 0.000 0.000 0.248 463 I C 2.584 178.719 176.117 0.030 0.000 1.117 463 I CA 1.207 62.601 61.300 0.157 0.000 1.404 463 I CB -0.427 37.634 38.000 0.101 0.000 1.071 463 I HN 0.285 nan 8.210 nan 0.000 0.419 464 E N 1.238 121.474 120.200 0.060 0.000 2.118 464 E HA -0.235 4.116 4.350 0.000 0.000 0.195 464 E C 2.274 178.857 176.600 -0.028 0.000 0.992 464 E CA 1.088 57.503 56.400 0.025 0.000 0.804 464 E CB 0.163 29.906 29.700 0.072 0.000 0.741 464 E HN 0.337 nan 8.360 nan 0.000 0.458 465 R N -0.148 120.323 120.500 -0.049 0.000 2.127 465 R HA 0.036 4.376 4.340 0.000 0.000 0.217 465 R C 2.334 178.568 176.300 -0.111 0.000 1.074 465 R CA 0.530 56.581 56.100 -0.082 0.000 0.991 465 R CB -0.093 30.134 30.300 -0.121 0.000 0.895 465 R HN 0.329 nan 8.270 nan 0.000 0.450 466 L N -0.744 120.383 121.223 -0.160 0.000 2.416 466 L HA 0.084 4.424 4.340 0.000 0.000 0.216 466 L C 1.452 177.964 176.870 -0.597 0.000 1.098 466 L CA 0.675 55.295 54.840 -0.368 0.000 0.840 466 L CB -0.111 41.699 42.059 -0.414 0.000 0.981 466 L HN 0.212 nan 8.230 nan 0.000 0.462 467 H N -0.670 118.333 119.070 -0.110 0.000 3.400 467 H HA 0.311 4.868 4.556 0.000 0.000 0.251 467 H C 0.897 176.145 175.328 -0.133 0.000 1.040 467 H CA 0.733 56.703 56.048 -0.131 0.000 1.175 467 H CB 1.332 30.987 29.762 -0.179 0.000 1.487 467 H HN 0.216 nan 8.280 nan 0.000 0.505 468 G N 1.294 110.074 108.800 -0.032 0.000 2.730 468 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 468 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 468 G C 0.692 175.539 174.900 -0.089 0.000 1.343 468 G CA -0.117 44.959 45.100 -0.041 0.000 0.826 468 G HN 0.191 nan 8.290 nan 0.000 0.582 469 L N 1.124 122.341 121.223 -0.010 0.000 2.127 469 L HA -0.167 4.173 4.340 0.000 0.000 0.211 469 L C 3.278 180.153 176.870 0.008 0.000 1.089 469 L CA 2.471 57.356 54.840 0.075 0.000 0.757 469 L CB -0.550 41.616 42.059 0.179 0.000 0.899 469 L HN 1.011 nan 8.230 nan 0.000 0.434 470 S N 0.077 115.758 115.700 -0.031 0.000 2.420 470 S HA -0.240 4.230 4.470 0.000 0.000 0.237 470 S C 2.117 176.638 174.600 -0.130 0.000 1.023 470 S CA 0.944 59.116 58.200 -0.047 0.000 0.991 470 S CB -0.478 62.686 63.200 -0.060 0.000 0.792 470 S HN 0.397 nan 8.310 nan 0.000 0.488 471 A N 0.890 123.547 122.820 -0.272 0.000 2.024 471 A HA 0.086 4.406 4.320 0.000 0.000 0.220 471 A C 1.689 179.067 177.584 -0.344 0.000 1.164 471 A CA 1.330 53.122 52.037 -0.409 0.000 0.643 471 A CB -0.935 17.717 19.000 -0.580 0.000 0.806 471 A HN 0.611 nan 8.150 nan 0.000 0.451 472 F N -0.121 119.842 119.950 0.022 0.000 2.710 472 F HA 0.088 4.615 4.527 0.000 0.000 0.298 472 F C 2.109 177.963 175.800 0.090 0.000 1.137 472 F CA 0.909 58.954 58.000 0.075 0.000 1.444 472 F CB -0.074 39.019 39.000 0.154 0.000 1.111 472 F HN 0.109 nan 8.300 nan 0.000 0.580 473 S N -0.702 115.104 115.700 0.178 0.000 2.505 473 S HA 0.247 4.717 4.470 0.000 0.000 0.216 473 S C 0.682 175.353 174.600 0.119 0.000 1.018 473 S CA -0.297 57.999 58.200 0.161 0.000 0.911 473 S CB 0.136 63.419 63.200 0.138 0.000 0.818 473 S HN 0.031 nan 8.310 nan 0.000 0.497 474 L N 3.829 125.034 121.223 -0.030 0.000 2.615 474 L HA 0.056 4.396 4.340 0.000 0.000 0.284 474 L C 0.461 177.241 176.870 -0.150 0.000 1.237 474 L CA 0.684 55.386 54.840 -0.230 0.000 0.905 474 L CB -0.197 41.593 42.059 -0.449 0.000 1.149 474 L HN 0.567 nan 8.230 nan 0.000 0.499 475 H N -0.988 117.893 119.070 -0.315 0.000 2.933 475 H HA 0.388 4.944 4.556 0.000 0.000 0.310 475 H C -0.237 174.962 175.328 -0.214 0.000 1.351 475 H CA -0.744 55.200 56.048 -0.174 0.000 1.137 475 H CB 1.031 30.796 29.762 0.005 0.000 1.853 475 H HN 0.377 nan 8.280 nan 0.000 0.539 476 S N -0.413 115.359 115.700 0.121 0.000 3.572 476 S HA -0.229 4.241 4.470 0.000 0.000 0.394 476 S C -0.721 173.875 174.600 -0.006 0.000 0.923 476 S CA 0.470 58.751 58.200 0.136 0.000 1.291 476 S CB -2.461 60.866 63.200 0.212 0.000 0.914 476 S HN 0.525 nan 8.310 nan 0.000 0.545 477 Y N 1.724 122.045 120.300 0.035 0.000 2.357 477 Y HA 0.314 4.864 4.550 0.000 0.000 0.340 477 Y C 1.386 177.320 175.900 0.057 0.000 1.260 477 Y CA 0.348 58.463 58.100 0.025 0.000 1.425 477 Y CB 0.470 38.946 38.460 0.028 0.000 1.326 477 Y HN 0.555 nan 8.280 nan 0.000 0.580 478 S N 2.121 117.952 115.700 0.218 0.000 2.572 478 S HA 0.081 4.551 4.470 0.000 0.000 0.279 478 S C -1.942 172.739 174.600 0.134 0.000 1.341 478 S CA -1.115 57.168 58.200 0.138 0.000 1.043 478 S CB 1.084 64.345 63.200 0.102 0.000 0.887 478 S HN 0.456 nan 8.310 nan 0.000 0.516 479 P HA -0.051 nan 4.420 nan 0.000 0.217 479 P C 1.675 179.016 177.300 0.070 0.000 1.151 479 P CA 1.796 64.944 63.100 0.081 0.000 0.849 479 P CB -0.438 31.301 31.700 0.065 0.000 0.787 480 G N -0.369 108.470 108.800 0.064 0.000 2.402 480 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 480 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 480 G C 1.650 176.582 174.900 0.053 0.000 1.162 480 G CA 0.792 45.920 45.100 0.048 0.000 0.777 480 G HN 0.266 nan 8.290 nan 0.000 0.539 481 E N 0.721 120.972 120.200 0.085 0.000 2.047 481 E HA -0.051 4.299 4.350 0.000 0.000 0.191 481 E C 2.417 179.064 176.600 0.079 0.000 0.987 481 E CA 0.783 57.246 56.400 0.105 0.000 0.799 481 E CB -0.409 29.411 29.700 0.199 0.000 0.752 481 E HN 0.469 nan 8.360 nan 0.000 0.449 482 I N 1.044 121.665 120.570 0.084 0.000 2.208 482 I HA -0.325 3.846 4.170 0.000 0.000 0.245 482 I C 1.902 178.042 176.117 0.039 0.000 1.097 482 I CA 1.208 62.541 61.300 0.055 0.000 1.363 482 I CB -0.465 37.580 38.000 0.076 0.000 1.051 482 I HN 0.187 nan 8.210 nan 0.000 0.413 483 N N 0.611 119.336 118.700 0.041 0.000 2.166 483 N HA -0.202 4.538 4.740 0.000 0.000 0.186 483 N C 1.917 177.435 175.510 0.013 0.000 1.019 483 N CA 1.199 54.266 53.050 0.028 0.000 0.856 483 N CB -0.419 38.085 38.487 0.028 0.000 0.993 483 N HN 0.387 nan 8.380 nan 0.000 0.426 484 R N 0.834 121.338 120.500 0.007 0.000 2.073 484 R HA 0.009 4.349 4.340 0.000 0.000 0.229 484 R C 1.996 178.270 176.300 -0.043 0.000 1.120 484 R CA 0.728 56.816 56.100 -0.020 0.000 0.967 484 R CB -0.074 30.209 30.300 -0.028 0.000 0.862 484 R HN -0.052 nan 8.270 nan 0.000 0.436 485 V N 1.044 120.942 119.914 -0.027 0.000 2.295 485 V HA -0.243 3.878 4.120 0.000 0.000 0.246 485 V C 2.457 178.540 176.094 -0.019 0.000 1.049 485 V CA 2.028 64.306 62.300 -0.036 0.000 1.024 485 V CB -0.765 31.066 31.823 0.012 0.000 0.648 485 V HN 0.533 nan 8.190 nan 0.000 0.447 486 A N -0.782 122.041 122.820 0.006 0.000 1.902 486 A HA -0.231 4.089 4.320 0.000 0.000 0.217 486 A C 2.549 180.145 177.584 0.020 0.000 1.181 486 A CA 2.177 54.228 52.037 0.023 0.000 0.623 486 A CB -0.818 18.202 19.000 0.033 0.000 0.818 486 A HN 0.475 nan 8.150 nan 0.000 0.443 487 S N -1.341 114.364 115.700 0.009 0.000 2.399 487 S HA -0.198 4.273 4.470 0.000 0.000 0.231 487 S C 2.018 176.621 174.600 0.004 0.000 1.022 487 S CA 1.480 59.685 58.200 0.008 0.000 0.983 487 S CB -0.892 62.309 63.200 0.001 0.000 0.803 487 S HN 0.736 nan 8.310 nan 0.000 0.480 488 C N 1.253 120.541 119.300 -0.019 0.000 2.446 488 C HA 0.091 4.551 4.460 0.000 0.000 0.277 488 C C 2.432 177.424 174.990 0.005 0.000 1.275 488 C CA 0.744 59.744 59.018 -0.030 0.000 1.727 488 C CB -1.631 26.051 27.740 -0.097 0.000 2.010 488 C HN 0.680 nan 8.230 nan 0.000 0.486 489 L N 0.377 121.610 121.223 0.016 0.000 2.093 489 L HA -0.081 4.259 4.340 0.000 0.000 0.208 489 L C 3.004 179.912 176.870 0.063 0.000 1.085 489 L CA 1.470 56.339 54.840 0.048 0.000 0.755 489 L CB -0.937 41.167 42.059 0.075 0.000 0.904 489 L HN 0.327 nan 8.230 nan 0.000 0.435 490 R N 0.651 121.190 120.500 0.065 0.000 2.073 490 R HA -0.199 4.141 4.340 0.000 0.000 0.234 490 R C 2.381 178.766 176.300 0.142 0.000 1.134 490 R CA 1.612 57.765 56.100 0.088 0.000 0.952 490 R CB -0.316 30.022 30.300 0.064 0.000 0.850 490 R HN 0.315 nan 8.270 nan 0.000 0.433 491 K N 1.046 121.510 120.400 0.107 0.000 2.026 491 K HA -0.122 4.199 4.320 0.000 0.000 0.208 491 K C 1.920 178.672 176.600 0.253 0.000 1.048 491 K CA 1.290 57.650 56.287 0.121 0.000 0.929 491 K CB -0.012 32.526 32.500 0.062 0.000 0.713 491 K HN 0.132 nan 8.250 nan 0.000 0.439 492 L N -0.404 120.928 121.223 0.182 0.000 2.446 492 L HA 0.128 4.468 4.340 0.000 0.000 0.219 492 L C 0.917 177.770 176.870 -0.028 0.000 1.116 492 L CA 0.465 55.398 54.840 0.156 0.000 0.844 492 L CB 0.114 42.216 42.059 0.072 0.000 0.970 492 L HN 0.617 nan 8.230 nan 0.000 0.457 493 G N 0.954 109.664 108.800 -0.150 0.000 2.225 493 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 493 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 493 G C 0.009 174.798 174.900 -0.185 0.000 1.060 493 G CA 0.049 44.864 45.100 -0.474 0.000 0.833 493 G HN 0.097 nan 8.290 nan 0.000 0.498 494 V N 0.984 120.886 119.914 -0.019 0.000 2.498 494 V HA 0.371 4.491 4.120 0.000 0.000 0.279 494 V C -1.134 175.055 176.094 0.158 0.000 1.048 494 V CA -1.461 60.909 62.300 0.117 0.000 0.967 494 V CB 1.341 33.264 31.823 0.167 0.000 0.988 494 V HN 0.197 nan 8.190 nan 0.000 0.473 495 P HA 0.092 nan 4.420 nan 0.000 0.266 495 P C -2.412 175.017 177.300 0.215 0.000 1.193 495 P CA -0.691 62.435 63.100 0.043 0.000 0.770 495 P CB -0.264 31.275 31.700 -0.268 0.000 0.836 496 P HA 0.008 nan 4.420 nan 0.000 0.269 496 P C 0.678 178.164 177.300 0.310 0.000 1.217 496 P CA 0.194 63.402 63.100 0.180 0.000 0.783 496 P CB 0.641 32.397 31.700 0.092 0.000 0.898 497 L N 0.803 122.208 121.223 0.303 0.000 2.465 497 L HA -0.074 4.267 4.340 0.000 0.000 0.224 497 L C 2.675 179.736 176.870 0.319 0.000 1.145 497 L CA 0.946 56.004 54.840 0.364 0.000 0.834 497 L CB -0.682 41.493 42.059 0.193 0.000 0.944 497 L HN 0.435 nan 8.230 nan 0.000 0.451 498 R N -0.886 119.743 120.500 0.216 0.000 2.153 498 R HA -0.032 4.308 4.340 0.000 0.000 0.218 498 R C 1.849 178.245 176.300 0.159 0.000 1.072 498 R CA 0.838 57.046 56.100 0.179 0.000 0.990 498 R CB -0.751 29.616 30.300 0.111 0.000 0.889 498 R HN 0.094 nan 8.270 nan 0.000 0.452 499 V N 0.405 120.372 119.914 0.089 0.000 2.453 499 V HA -0.150 3.970 4.120 0.000 0.000 0.247 499 V C 1.787 177.883 176.094 0.002 0.000 1.048 499 V CA 1.560 63.835 62.300 -0.041 0.000 1.049 499 V CB -0.642 31.050 31.823 -0.219 0.000 0.672 499 V HN 0.362 nan 8.190 nan 0.000 0.457 500 W N 0.215 121.619 121.300 0.174 0.000 2.388 500 W HA -0.080 4.580 4.660 0.000 0.000 0.294 500 W C 2.732 179.449 176.519 0.330 0.000 1.212 500 W CA 1.408 58.894 57.345 0.236 0.000 1.271 500 W CB -0.226 29.370 29.460 0.226 0.000 1.126 500 W HN 0.048 nan 8.180 nan 0.000 0.535 501 R N -0.171 120.660 120.500 0.551 0.000 2.081 501 R HA -0.230 4.110 4.340 0.000 0.000 0.235 501 R C 2.039 178.462 176.300 0.206 0.000 1.131 501 R CA 2.158 58.528 56.100 0.450 0.000 0.960 501 R CB -0.768 29.775 30.300 0.405 0.000 0.856 501 R HN 0.261 nan 8.270 nan 0.000 0.436 502 H N 0.265 119.395 119.070 0.099 0.000 2.321 502 H HA -0.043 4.513 4.556 0.000 0.000 0.300 502 H C 2.107 177.426 175.328 -0.015 0.000 1.087 502 H CA 2.213 58.270 56.048 0.014 0.000 1.319 502 H CB 0.124 29.881 29.762 -0.007 0.000 1.379 502 H HN 0.141 nan 8.280 nan 0.000 0.501 503 R N -0.243 120.314 120.500 0.095 0.000 2.096 503 R HA -0.070 4.271 4.340 0.000 0.000 0.235 503 R C 2.526 178.802 176.300 -0.039 0.000 1.127 503 R CA 0.912 57.023 56.100 0.019 0.000 0.968 503 R CB -0.268 30.066 30.300 0.056 0.000 0.861 503 R HN 0.400 nan 8.270 nan 0.000 0.440 504 A N 1.244 124.076 122.820 0.022 0.000 1.933 504 A HA -0.163 4.157 4.320 0.000 0.000 0.218 504 A C 2.068 179.437 177.584 -0.358 0.000 1.175 504 A CA 1.090 53.031 52.037 -0.161 0.000 0.628 504 A CB -0.342 18.594 19.000 -0.105 0.000 0.814 504 A HN 0.212 nan 8.150 nan 0.000 0.444 505 R N -0.520 119.806 120.500 -0.290 0.000 2.103 505 R HA -0.148 4.192 4.340 0.000 0.000 0.242 505 R C 2.685 178.817 176.300 -0.280 0.000 1.142 505 R CA 1.658 57.583 56.100 -0.292 0.000 0.960 505 R CB -0.431 29.705 30.300 -0.273 0.000 0.858 505 R HN 0.596 nan 8.270 nan 0.000 0.439 506 S N 0.186 115.724 115.700 -0.271 0.000 2.343 506 S HA -0.123 4.347 4.470 0.000 0.000 0.219 506 S C 2.076 176.541 174.600 -0.226 0.000 1.033 506 S CA 1.556 59.625 58.200 -0.219 0.000 1.014 506 S CB -0.290 62.802 63.200 -0.180 0.000 0.915 506 S HN 0.131 nan 8.310 nan 0.000 0.435 507 V N 2.765 122.511 119.914 -0.278 0.000 2.278 507 V HA -0.226 3.894 4.120 0.000 0.000 0.251 507 V C 2.771 178.609 176.094 -0.427 0.000 1.062 507 V CA 2.474 64.565 62.300 -0.347 0.000 1.038 507 V CB -0.946 30.591 31.823 -0.478 0.000 0.646 507 V HN 0.515 nan 8.190 nan 0.000 0.447 508 R N 0.121 120.300 120.500 -0.534 0.000 2.082 508 R HA -0.197 4.143 4.340 0.000 0.000 0.234 508 R C 2.377 178.556 176.300 -0.201 0.000 1.136 508 R CA 1.904 57.783 56.100 -0.368 0.000 0.935 508 R CB -0.593 29.522 30.300 -0.309 0.000 0.842 508 R HN 0.472 nan 8.270 nan 0.000 0.430 509 A N 1.078 123.786 122.820 -0.186 0.000 1.917 509 A HA -0.208 4.112 4.320 0.000 0.000 0.219 509 A C 2.228 179.754 177.584 -0.096 0.000 1.182 509 A CA 1.767 53.728 52.037 -0.127 0.000 0.633 509 A CB -0.535 18.390 19.000 -0.125 0.000 0.819 509 A HN 0.413 nan 8.150 nan 0.000 0.448 510 R N -0.792 119.646 120.500 -0.103 0.000 2.096 510 R HA -0.030 4.310 4.340 0.000 0.000 0.235 510 R C 2.062 178.342 176.300 -0.033 0.000 1.127 510 R CA 1.417 57.480 56.100 -0.063 0.000 0.968 510 R CB -0.447 29.815 30.300 -0.063 0.000 0.861 510 R HN 0.528 nan 8.270 nan 0.000 0.440 511 L N 0.273 121.472 121.223 -0.040 0.000 2.027 511 L HA -0.160 4.181 4.340 0.000 0.000 0.206 511 L C 2.306 179.178 176.870 0.004 0.000 1.074 511 L CA 1.113 55.959 54.840 0.010 0.000 0.745 511 L CB -0.358 41.711 42.059 0.018 0.000 0.898 511 L HN 0.188 nan 8.230 nan 0.000 0.433 512 L N -0.926 120.281 121.223 -0.027 0.000 2.042 512 L HA -0.231 4.109 4.340 0.000 0.000 0.210 512 L C 2.643 179.501 176.870 -0.019 0.000 1.076 512 L CA 1.207 56.031 54.840 -0.027 0.000 0.749 512 L CB -0.521 41.508 42.059 -0.051 0.000 0.893 512 L HN 0.204 nan 8.230 nan 0.000 0.432 513 S N -0.867 114.819 115.700 -0.024 0.000 2.465 513 S HA -0.203 4.267 4.470 0.000 0.000 0.241 513 S C 1.805 176.402 174.600 -0.004 0.000 1.000 513 S CA 1.073 59.262 58.200 -0.018 0.000 0.964 513 S CB -0.150 63.036 63.200 -0.024 0.000 0.763 513 S HN 0.481 nan 8.310 nan 0.000 0.512 514 Q N -0.018 119.786 119.800 0.007 0.000 2.402 514 Q HA 0.260 4.600 4.340 0.000 0.000 0.206 514 Q C 1.294 177.308 176.000 0.024 0.000 0.919 514 Q CA 0.267 56.082 55.803 0.020 0.000 0.923 514 Q CB 0.218 28.977 28.738 0.035 0.000 1.048 514 Q HN 0.540 nan 8.270 nan 0.000 0.515 515 G N 0.222 109.034 108.800 0.020 0.000 2.697 515 G HA2 -0.183 3.777 3.960 0.000 0.000 0.240 515 G HA3 -0.183 3.777 3.960 0.000 0.000 0.240 515 G C 0.454 175.375 174.900 0.035 0.000 1.346 515 G CA -0.333 44.780 45.100 0.022 0.000 0.887 515 G HN 0.703 nan 8.290 nan 0.000 0.569 516 G N -0.944 107.876 108.800 0.033 0.000 2.594 516 G HA2 -0.270 3.690 3.960 0.000 0.000 0.297 516 G HA3 -0.270 3.690 3.960 0.000 0.000 0.297 516 G C 1.155 176.087 174.900 0.054 0.000 1.273 516 G CA 1.401 46.525 45.100 0.041 0.000 0.974 516 G HN 1.467 nan 8.290 nan 0.000 0.552 517 R N 0.519 121.057 120.500 0.063 0.000 2.189 517 R HA 0.111 4.451 4.340 0.000 0.000 0.223 517 R C 3.093 179.456 176.300 0.106 0.000 1.092 517 R CA 1.551 57.698 56.100 0.078 0.000 0.989 517 R CB -0.462 29.886 30.300 0.080 0.000 0.876 517 R HN 0.614 nan 8.270 nan 0.000 0.457 518 A N 1.285 124.169 122.820 0.107 0.000 1.873 518 A HA -0.067 4.253 4.320 0.000 0.000 0.215 518 A C 2.371 180.012 177.584 0.096 0.000 1.186 518 A CA 1.497 53.612 52.037 0.130 0.000 0.616 518 A CB -0.534 18.535 19.000 0.116 0.000 0.823 518 A HN 0.348 nan 8.150 nan 0.000 0.442 519 A N -0.823 122.035 122.820 0.062 0.000 1.933 519 A HA -0.097 4.223 4.320 0.000 0.000 0.218 519 A C 2.273 179.883 177.584 0.044 0.000 1.175 519 A CA 2.324 54.382 52.037 0.035 0.000 0.628 519 A CB -1.313 17.698 19.000 0.018 0.000 0.814 519 A HN 0.441 nan 8.150 nan 0.000 0.444 520 T N -0.746 113.855 114.554 0.078 0.000 2.684 520 T HA -0.216 4.135 4.350 0.000 0.000 0.267 520 T C 1.901 176.684 174.700 0.138 0.000 1.036 520 T CA 1.605 63.787 62.100 0.136 0.000 1.148 520 T CB -0.746 68.192 68.868 0.117 0.000 0.863 520 T HN 0.581 nan 8.240 nan 0.000 0.436 521 C N 1.299 120.655 119.300 0.095 0.000 2.413 521 C HA 0.009 4.469 4.460 0.000 0.000 0.276 521 C C 3.134 178.144 174.990 0.033 0.000 1.236 521 C CA 0.634 59.678 59.018 0.043 0.000 1.735 521 C CB -1.536 26.256 27.740 0.087 0.000 2.031 521 C HN 0.750 nan 8.230 nan 0.000 0.474 522 G N -0.206 108.638 108.800 0.072 0.000 2.418 522 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 522 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 522 G C 1.641 176.552 174.900 0.018 0.000 1.158 522 G CA 1.072 46.231 45.100 0.099 0.000 0.771 522 G HN 0.629 nan 8.290 nan 0.000 0.545 523 K N -0.792 119.567 120.400 -0.069 0.000 1.985 523 K HA -0.099 4.221 4.320 0.000 0.000 0.210 523 K C 2.248 178.632 176.600 -0.359 0.000 1.047 523 K CA 1.419 57.566 56.287 -0.234 0.000 0.932 523 K CB -0.275 32.033 32.500 -0.320 0.000 0.716 523 K HN 0.420 nan 8.250 nan 0.000 0.439 524 Y N 0.488 120.599 120.300 -0.315 0.000 2.231 524 Y HA -0.019 4.531 4.550 0.000 0.000 0.294 524 Y C 1.994 177.576 175.900 -0.529 0.000 1.120 524 Y CA 0.830 58.539 58.100 -0.652 0.000 1.141 524 Y CB -0.027 37.726 38.460 -1.178 0.000 1.022 524 Y HN -0.032 nan 8.280 nan 0.000 0.523 525 L N -1.801 119.265 121.223 -0.262 0.000 2.291 525 L HA -0.092 4.248 4.340 0.000 0.000 0.214 525 L C 0.498 177.077 176.870 -0.485 0.000 1.120 525 L CA 1.123 55.758 54.840 -0.341 0.000 0.799 525 L CB -0.228 41.434 42.059 -0.661 0.000 0.925 525 L HN 0.186 nan 8.230 nan 0.000 0.446 526 F N -2.025 117.895 119.950 -0.049 0.000 2.775 526 F HA 0.201 4.728 4.527 0.000 0.000 0.313 526 F C 1.522 177.018 175.800 -0.507 0.000 1.121 526 F CA -0.413 57.361 58.000 -0.376 0.000 1.206 526 F CB -0.375 38.400 39.000 -0.376 0.000 1.052 526 F HN -0.122 nan 8.300 nan 0.000 0.524 527 N N 1.105 119.741 118.700 -0.106 0.000 2.289 527 N HA -0.179 4.561 4.740 0.000 0.000 0.184 527 N C 2.003 177.499 175.510 -0.025 0.000 1.016 527 N CA 1.598 54.599 53.050 -0.082 0.000 0.872 527 N CB -0.170 38.291 38.487 -0.043 0.000 0.973 527 N HN 0.527 nan 8.380 nan 0.000 0.433 528 W N -0.080 121.265 121.300 0.075 0.000 2.374 528 W HA 0.014 4.674 4.660 0.000 0.000 0.288 528 W C 1.500 178.075 176.519 0.092 0.000 1.218 528 W CA 0.852 58.249 57.345 0.087 0.000 1.245 528 W CB -1.089 28.433 29.460 0.104 0.000 1.126 528 W HN 0.034 nan 8.180 nan 0.000 0.545 529 A N 1.415 123.885 122.820 -0.584 0.000 2.119 529 A HA 0.117 4.437 4.320 0.000 0.000 0.217 529 A C 1.139 178.608 177.584 -0.191 0.000 1.153 529 A CA 1.422 53.126 52.037 -0.556 0.000 0.692 529 A CB -0.942 17.471 19.000 -0.979 0.000 0.799 529 A HN 0.171 nan 8.150 nan 0.000 0.458 530 V N -3.613 116.214 119.914 -0.146 0.000 2.547 530 V HA 0.471 4.591 4.120 0.000 0.000 0.299 530 V C 0.620 176.696 176.094 -0.031 0.000 1.040 530 V CA -0.865 61.383 62.300 -0.086 0.000 0.913 530 V CB 1.559 33.317 31.823 -0.108 0.000 0.992 530 V HN 0.287 nan 8.190 nan 0.000 0.449 531 K N 1.095 121.482 120.400 -0.021 0.000 2.031 531 K HA -0.018 4.303 4.320 0.000 0.000 0.205 531 K C 1.313 177.900 176.600 -0.022 0.000 1.049 531 K CA 1.502 57.783 56.287 -0.010 0.000 0.939 531 K CB -0.150 32.347 32.500 -0.006 0.000 0.717 531 K HN 0.806 nan 8.250 nan 0.000 0.438 532 T N 2.329 116.864 114.554 -0.031 0.000 3.474 532 T HA 0.038 4.388 4.350 0.000 0.000 0.270 532 T C -0.441 174.233 174.700 -0.043 0.000 1.079 532 T CA -0.222 61.857 62.100 -0.035 0.000 1.110 532 T CB -0.358 68.488 68.868 -0.037 0.000 1.087 532 T HN 0.006 nan 8.240 nan 0.000 0.784 533 K N 3.964 124.342 120.400 -0.037 0.000 2.401 533 K HA 0.240 4.561 4.320 0.000 0.000 0.278 533 K C -0.470 176.100 176.600 -0.051 0.000 1.018 533 K CA -0.533 55.730 56.287 -0.040 0.000 0.981 533 K CB 0.372 32.858 32.500 -0.023 0.000 0.933 533 K HN 0.397 nan 8.250 nan 0.000 0.477 534 L N 3.701 124.880 121.223 -0.073 0.000 2.325 534 L HA 0.284 4.624 4.340 0.000 0.000 0.279 534 L C -0.132 176.680 176.870 -0.098 0.000 1.054 534 L CA -0.366 54.419 54.840 -0.092 0.000 0.804 534 L CB 1.129 43.112 42.059 -0.127 0.000 1.200 534 L HN 0.450 nan 8.230 nan 0.000 0.436 535 K N 2.445 122.796 120.400 -0.081 0.000 2.322 535 K HA 0.399 4.719 4.320 0.000 0.000 0.283 535 K C -1.073 175.470 176.600 -0.095 0.000 1.042 535 K CA 0.316 56.567 56.287 -0.059 0.000 0.958 535 K CB 0.229 32.713 32.500 -0.027 0.000 0.984 535 K HN 0.471 nan 8.250 nan 0.000 0.473 536 L N 5.199 126.395 121.223 -0.046 0.000 2.297 536 L HA 0.302 4.643 4.340 0.000 0.000 0.277 536 L C 0.361 177.322 176.870 0.152 0.000 1.040 536 L CA -0.784 54.046 54.840 -0.017 0.000 0.867 536 L CB 0.802 42.893 42.059 0.053 0.000 1.244 536 L HN 0.782 nan 8.230 nan 0.000 0.433 537 T N -0.080 114.570 114.554 0.160 0.000 2.824 537 T HA 0.536 4.886 4.350 0.000 0.000 0.277 537 T C -2.430 172.404 174.700 0.223 0.000 0.975 537 T CA -1.994 60.203 62.100 0.160 0.000 0.966 537 T CB 0.917 69.846 68.868 0.101 0.000 1.054 537 T HN 0.117 nan 8.240 nan 0.000 0.533 538 P HA 0.209 nan 4.420 nan 0.000 0.266 538 P C -0.489 176.844 177.300 0.055 0.000 1.193 538 P CA -0.129 63.020 63.100 0.082 0.000 0.770 538 P CB 0.102 31.831 31.700 0.049 0.000 0.836 539 I N 5.107 125.650 120.570 -0.046 0.000 2.416 539 I HA 0.083 4.254 4.170 0.000 0.000 0.288 539 I C -1.060 175.035 176.117 -0.036 0.000 1.051 539 I CA -1.629 59.613 61.300 -0.096 0.000 1.375 539 I CB 0.711 38.545 38.000 -0.277 0.000 1.407 539 I HN 0.354 nan 8.210 nan 0.000 0.516 540 P HA -0.244 nan 4.420 nan 0.000 0.217 540 P C 0.484 177.778 177.300 -0.011 0.000 1.162 540 P CA 1.333 64.435 63.100 0.003 0.000 0.901 540 P CB 0.226 31.935 31.700 0.015 0.000 0.793 541 A N -2.149 120.659 122.820 -0.021 0.000 2.911 541 A HA 0.635 4.955 4.320 0.000 0.000 0.304 541 A C 1.434 178.993 177.584 -0.042 0.000 1.144 541 A CA 0.273 52.295 52.037 -0.025 0.000 0.988 541 A CB -0.390 18.601 19.000 -0.014 0.000 1.141 541 A HN 0.128 nan 8.150 nan 0.000 0.552 542 A N -0.369 122.419 122.820 -0.053 0.000 1.935 542 A HA 0.094 4.415 4.320 0.000 0.000 0.214 542 A C 1.906 179.448 177.584 -0.070 0.000 1.178 542 A CA 1.606 53.601 52.037 -0.069 0.000 0.640 542 A CB -0.274 18.680 19.000 -0.078 0.000 0.825 542 A HN 0.440 nan 8.150 nan 0.000 0.447 543 S N 0.190 115.856 115.700 -0.056 0.000 2.660 543 S HA -0.008 4.462 4.470 0.000 0.000 0.223 543 S C 1.654 176.220 174.600 -0.057 0.000 0.963 543 S CA 0.166 58.332 58.200 -0.056 0.000 0.932 543 S CB -0.021 63.155 63.200 -0.039 0.000 0.775 543 S HN 0.495 nan 8.310 nan 0.000 0.531 544 Q N 0.616 120.383 119.800 -0.056 0.000 2.163 544 Q HA 0.178 4.519 4.340 0.000 0.000 0.198 544 Q C 0.532 176.491 176.000 -0.069 0.000 0.954 544 Q CA 0.308 56.081 55.803 -0.051 0.000 0.851 544 Q CB -0.083 28.633 28.738 -0.037 0.000 0.928 544 Q HN 0.481 nan 8.270 nan 0.000 0.459 545 L N 2.667 123.833 121.223 -0.094 0.000 2.559 545 L HA -0.076 4.265 4.340 0.000 0.000 0.274 545 L C 0.154 176.923 176.870 -0.168 0.000 1.205 545 L CA -0.139 54.621 54.840 -0.133 0.000 0.907 545 L CB 0.232 42.183 42.059 -0.179 0.000 1.153 545 L HN -0.001 nan 8.230 nan 0.000 0.490 546 D N 4.673 124.983 120.400 -0.150 0.000 2.374 546 D HA 0.134 4.774 4.640 0.000 0.000 0.240 546 D C 0.362 176.504 176.300 -0.263 0.000 1.229 546 D CA 0.153 54.065 54.000 -0.146 0.000 0.895 546 D CB 0.514 41.269 40.800 -0.075 0.000 1.046 546 D HN 0.339 nan 8.370 nan 0.000 0.498 547 L N 2.846 123.869 121.223 -0.333 0.000 2.928 547 L HA 0.143 4.483 4.340 0.000 0.000 0.246 547 L C 0.662 177.388 176.870 -0.239 0.000 1.239 547 L CA -0.344 54.155 54.840 -0.569 0.000 1.035 547 L CB -0.307 41.362 42.059 -0.649 0.000 1.360 547 L HN 0.305 nan 8.230 nan 0.000 0.529 548 S N -1.206 114.432 115.700 -0.104 0.000 2.592 548 S HA 0.499 4.970 4.470 0.000 0.000 0.271 548 S C 1.348 175.971 174.600 0.039 0.000 1.326 548 S CA 0.250 58.444 58.200 -0.011 0.000 1.024 548 S CB 1.682 64.874 63.200 -0.013 0.000 0.921 548 S HN 0.509 nan 8.310 nan 0.000 0.527 549 G N 1.150 109.965 108.800 0.025 0.000 2.328 549 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 549 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 549 G C 0.642 175.549 174.900 0.011 0.000 1.014 549 G CA 0.493 45.548 45.100 -0.074 0.000 0.620 549 G HN 0.721 nan 8.290 nan 0.000 0.530 550 W N 0.170 121.313 121.300 -0.262 0.000 2.355 550 W HA 0.362 5.022 4.660 0.000 0.000 0.309 550 W C 1.255 177.285 176.519 -0.816 0.000 1.206 550 W CA 1.647 58.614 57.345 -0.630 0.000 1.284 550 W CB -0.358 28.572 29.460 -0.882 0.000 1.145 550 W HN 0.225 nan 8.180 nan 0.000 0.502 551 F N -1.017 119.086 119.950 0.256 0.000 2.564 551 F HA 0.281 4.809 4.527 0.000 0.000 0.329 551 F C 0.489 176.395 175.800 0.177 0.000 1.458 551 F CA -0.575 57.566 58.000 0.235 0.000 1.117 551 F CB -0.276 38.841 39.000 0.196 0.000 1.383 551 F HN -0.393 nan 8.300 nan 0.000 0.571 552 V N -0.191 119.894 119.914 0.285 0.000 2.721 552 V HA 0.593 4.714 4.120 0.000 0.000 0.236 552 V C 0.981 177.208 176.094 0.221 0.000 1.116 552 V CA 0.642 63.064 62.300 0.204 0.000 1.148 552 V CB 0.139 32.052 31.823 0.150 0.000 0.886 552 V HN 0.366 nan 8.190 nan 0.000 0.490 553 A N -0.567 122.339 122.820 0.143 0.000 2.569 553 A HA 0.804 5.124 4.320 0.000 0.000 0.290 553 A C -0.165 177.082 177.584 -0.560 0.000 1.136 553 A CA 0.062 52.032 52.037 -0.112 0.000 0.710 553 A CB 1.163 19.925 19.000 -0.397 0.000 1.303 553 A HN 0.419 nan 8.150 nan 0.000 0.413 554 G N -1.474 106.687 108.800 -1.066 0.000 2.425 554 G HA2 0.535 4.495 3.960 0.000 0.000 0.302 554 G HA3 0.535 4.495 3.960 0.000 0.000 0.302 554 G C -0.917 173.324 174.900 -1.099 0.000 1.159 554 G CA -0.076 44.072 45.100 -1.586 0.000 0.865 554 G HN 0.623 nan 8.290 nan 0.000 0.515 555 Y N 0.179 120.288 120.300 -0.318 0.000 2.830 555 Y HA 0.269 4.819 4.550 0.000 0.000 0.248 555 Y C 1.150 176.999 175.900 -0.084 0.000 1.119 555 Y CA -0.849 57.168 58.100 -0.137 0.000 1.164 555 Y CB 0.310 38.727 38.460 -0.071 0.000 1.237 555 Y HN 0.518 nan 8.280 nan 0.000 0.598 556 S N 1.016 116.718 115.700 0.003 0.000 2.596 556 S HA 0.288 4.758 4.470 0.000 0.000 0.298 556 S C 1.487 176.130 174.600 0.071 0.000 1.255 556 S CA 1.533 59.763 58.200 0.049 0.000 1.083 556 S CB -0.084 63.149 63.200 0.054 0.000 0.837 556 S HN 1.130 nan 8.310 nan 0.000 0.499 557 G N 3.642 112.484 108.800 0.070 0.000 2.175 557 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 557 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 557 G C 0.783 175.727 174.900 0.073 0.000 0.979 557 G CA 0.437 45.578 45.100 0.068 0.000 0.663 557 G HN 1.374 nan 8.290 nan 0.000 0.533 558 G N -0.299 108.551 108.800 0.083 0.000 3.088 558 G HA2 0.382 4.343 3.960 0.000 0.000 0.212 558 G HA3 0.382 4.343 3.960 0.000 0.000 0.212 558 G C 0.440 175.367 174.900 0.045 0.000 1.173 558 G CA 1.040 46.200 45.100 0.101 0.000 0.779 558 G HN 1.190 nan 8.290 nan 0.000 0.540 559 D N -0.271 120.125 120.400 -0.007 0.000 2.812 559 D HA -0.163 4.477 4.640 0.000 0.000 0.237 559 D C -0.149 176.076 176.300 -0.125 0.000 1.162 559 D CA 0.431 54.389 54.000 -0.069 0.000 0.740 559 D CB -1.146 39.619 40.800 -0.057 0.000 1.000 559 D HN 0.111 nan 8.370 nan 0.000 0.416 560 I N 1.445 121.907 120.570 -0.179 0.000 2.608 560 I HA 0.467 4.637 4.170 0.000 0.000 0.295 560 I C -0.408 175.469 176.117 -0.401 0.000 1.049 560 I CA -0.840 60.249 61.300 -0.351 0.000 1.063 560 I CB 1.677 39.342 38.000 -0.558 0.000 1.248 560 I HN 0.172 nan 8.210 nan 0.000 0.424 561 Y N 4.789 124.695 120.300 -0.658 0.000 2.361 561 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 561 Y C -0.759 174.746 175.900 -0.659 0.000 1.044 561 Y CA -0.424 57.310 58.100 -0.610 0.000 1.085 561 Y CB 1.339 39.556 38.460 -0.404 0.000 1.194 561 Y HN 0.649 nan 8.280 nan 0.000 0.438 562 H N 0.000 118.480 119.070 -0.984 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.627 56.048 -0.701 0.000 1.023 562 H CB 0.000 29.372 29.762 -0.650 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496