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 3d45_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIIRSNFKI NLHKVYQAIE EADFFAIDGE FSGISDXXXX XXXXSGFDTP DATA SEQUENCE EERYQKLKKH SMDFLLFQFG LCAFKYDHTD SKHVTKSFNF YVFPKPFSRS DATA SEQUENCE SPDVKFVCQS SSIDFLASQG FDFNKVFCSG IPYLNQEEER QLREQFDEXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXY DATA SEQUENCE TKEQEELNDA VGFSRVIHAI ANSGKLVVGH NMLLDVMHTI HQFYCPLPAD DATA SEQUENCE LNEFKEMAIC VFPRLLDTKL MASTQPFKDI INNTSLAELE KRLKETPFDP DATA SEQUENCE PKVESAEGFP SYDXXXXQLH EAGYDAYITG LCFISMANYL GSXXXXXXXX DATA SEQUENCE XSARSKLIEP FFNKLFLMRV MDIPYLNLEG PDLQPKRDHV LHVTFPKEWK DATA SEQUENCE TSDLYQLFSA FGNIQISWID DTSAFVSLSQ PEQVQIAVNT SKYAESYRIQ DATA SEQUENCE TYAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXP DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.201 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 E N 3.279 123.441 120.200 -0.064 0.000 1.936 2 E HA 0.316 4.530 4.350 -0.226 0.000 0.267 2 E C -0.600 176.003 176.600 0.005 0.000 1.076 2 E CA -0.272 56.136 56.400 0.014 0.000 0.870 2 E CB 0.650 30.325 29.700 -0.042 0.000 1.093 2 E HN 0.372 nan 8.360 nan 0.000 0.411 3 I N 5.542 126.116 120.570 0.006 0.000 2.308 3 I HA 0.207 4.241 4.170 -0.226 0.000 0.293 3 I C 0.926 177.159 176.117 0.194 0.000 1.078 3 I CA -0.282 61.038 61.300 0.033 0.000 1.292 3 I CB -0.511 37.389 38.000 -0.166 0.000 1.423 3 I HN 0.342 nan 8.210 nan 0.000 0.493 4 I N 3.545 124.194 120.570 0.132 0.000 3.573 4 I HA 0.537 4.571 4.170 -0.226 0.000 0.285 4 I C 1.555 177.767 176.117 0.159 0.000 1.203 4 I CA -0.995 60.367 61.300 0.103 0.000 1.033 4 I CB 1.064 39.023 38.000 -0.069 0.000 1.348 4 I HN 0.396 nan 8.210 nan 0.000 0.525 5 R N 0.888 121.449 120.500 0.102 0.000 2.070 5 R HA -0.129 4.076 4.340 -0.226 0.000 0.233 5 R C 2.293 178.672 176.300 0.130 0.000 1.137 5 R CA 2.475 58.640 56.100 0.109 0.000 0.945 5 R CB -0.390 29.961 30.300 0.084 0.000 0.845 5 R HN 0.907 nan 8.270 nan 0.000 0.430 6 S N 0.732 116.479 115.700 0.079 0.000 2.442 6 S HA -0.139 4.196 4.470 -0.226 0.000 0.236 6 S C 1.145 175.790 174.600 0.075 0.000 1.007 6 S CA 1.350 59.588 58.200 0.063 0.000 0.965 6 S CB -0.329 62.885 63.200 0.023 0.000 0.773 6 S HN 0.633 nan 8.310 nan 0.000 0.504 7 N N -0.297 118.460 118.700 0.096 0.000 2.200 7 N HA 0.169 4.773 4.740 -0.226 0.000 0.224 7 N C 0.658 176.252 175.510 0.141 0.000 1.179 7 N CA -0.578 52.523 53.050 0.085 0.000 0.877 7 N CB -0.756 37.749 38.487 0.031 0.000 1.072 7 N HN 0.307 nan 8.380 nan 0.000 0.519 8 F N 1.774 121.756 119.950 0.054 0.000 2.075 8 F HA 0.074 4.469 4.527 -0.221 0.000 0.297 8 F C 1.945 177.772 175.800 0.045 0.000 1.113 8 F CA 1.609 59.658 58.000 0.082 0.000 1.218 8 F CB 0.066 39.140 39.000 0.124 0.000 0.984 8 F HN -0.036 nan 8.300 nan 0.000 0.472 9 K N 0.312 120.802 120.400 0.150 0.000 2.026 9 K HA -0.136 4.048 4.320 -0.226 0.000 0.208 9 K C 2.016 178.588 176.600 -0.048 0.000 1.048 9 K CA 2.015 58.312 56.287 0.016 0.000 0.929 9 K CB -0.337 32.223 32.500 0.101 0.000 0.713 9 K HN 0.333 nan 8.250 nan 0.000 0.439 10 I N 1.185 121.756 120.570 0.001 0.000 2.454 10 I HA -0.231 3.803 4.170 -0.226 0.000 0.254 10 I C 1.527 177.673 176.117 0.049 0.000 1.156 10 I CA 1.024 62.332 61.300 0.014 0.000 1.433 10 I CB -0.481 37.530 38.000 0.017 0.000 1.082 10 I HN 0.219 nan 8.210 nan 0.000 0.432 11 N N 0.828 119.505 118.700 -0.039 0.000 2.409 11 N HA -0.015 4.590 4.740 -0.226 0.000 0.174 11 N C 1.907 177.275 175.510 -0.236 0.000 1.037 11 N CA 0.340 53.331 53.050 -0.099 0.000 0.898 11 N CB 0.073 38.489 38.487 -0.118 0.000 1.010 11 N HN 0.169 nan 8.380 nan 0.000 0.445 12 L N 2.921 123.919 121.223 -0.376 0.000 2.085 12 L HA -0.285 3.920 4.340 -0.226 0.000 0.218 12 L C 2.520 178.996 176.870 -0.657 0.000 1.080 12 L CA 1.928 56.368 54.840 -0.666 0.000 0.776 12 L CB -0.999 40.590 42.059 -0.784 0.000 0.891 12 L HN 0.423 nan 8.230 nan 0.000 0.437 13 H N -0.639 118.190 119.070 -0.401 0.000 2.353 13 H HA -0.183 4.237 4.556 -0.226 0.000 0.300 13 H C 1.947 177.229 175.328 -0.076 0.000 1.090 13 H CA 1.844 57.776 56.048 -0.194 0.000 1.327 13 H CB -0.721 29.006 29.762 -0.058 0.000 1.383 13 H HN 0.422 nan 8.280 nan 0.000 0.508 14 K N 0.480 120.298 120.400 -0.970 0.000 2.127 14 K HA -0.102 4.083 4.320 -0.226 0.000 0.208 14 K C 2.486 179.038 176.600 -0.080 0.000 1.047 14 K CA 1.606 57.638 56.287 -0.426 0.000 0.927 14 K CB 0.003 32.310 32.500 -0.322 0.000 0.716 14 K HN 0.134 nan 8.250 nan 0.000 0.450 15 V N 0.518 120.268 119.914 -0.273 0.000 2.270 15 V HA -0.250 3.734 4.120 -0.226 0.000 0.245 15 V C 2.003 178.062 176.094 -0.058 0.000 1.043 15 V CA 1.589 63.685 62.300 -0.340 0.000 1.014 15 V CB -0.640 30.854 31.823 -0.548 0.000 0.645 15 V HN 0.313 nan 8.190 nan 0.000 0.447 16 Y N -0.007 120.222 120.300 -0.118 0.000 2.165 16 Y HA -0.341 4.073 4.550 -0.226 0.000 0.286 16 Y C 2.897 178.803 175.900 0.010 0.000 1.155 16 Y CA 1.625 59.691 58.100 -0.057 0.000 1.164 16 Y CB -0.104 38.336 38.460 -0.034 0.000 0.978 16 Y HN 0.289 nan 8.280 nan 0.000 0.513 17 Q N 0.459 120.379 119.800 0.199 0.000 2.096 17 Q HA -0.231 3.974 4.340 -0.226 0.000 0.204 17 Q C 2.420 178.515 176.000 0.158 0.000 0.982 17 Q CA 1.451 57.350 55.803 0.159 0.000 0.850 17 Q CB -0.203 28.616 28.738 0.134 0.000 0.901 17 Q HN 0.484 nan 8.270 nan 0.000 0.422 18 A N 0.789 123.713 122.820 0.173 0.000 1.858 18 A HA -0.182 4.003 4.320 -0.226 0.000 0.216 18 A C 1.999 179.722 177.584 0.232 0.000 1.190 18 A CA 1.434 53.587 52.037 0.194 0.000 0.617 18 A CB -0.751 18.423 19.000 0.291 0.000 0.827 18 A HN 0.457 nan 8.150 nan 0.000 0.443 19 I N -0.447 120.255 120.570 0.220 0.000 2.151 19 I HA -0.272 3.763 4.170 -0.226 0.000 0.243 19 I C 2.635 178.953 176.117 0.336 0.000 1.080 19 I CA 1.856 63.343 61.300 0.312 0.000 1.339 19 I CB -0.266 37.796 38.000 0.103 0.000 1.039 19 I HN 0.429 nan 8.210 nan 0.000 0.409 20 E N 1.260 121.584 120.200 0.206 0.000 2.152 20 E HA -0.229 3.986 4.350 -0.226 0.000 0.192 20 E C 1.813 178.500 176.600 0.145 0.000 0.983 20 E CA 1.290 57.782 56.400 0.154 0.000 0.818 20 E CB 0.110 29.875 29.700 0.108 0.000 0.758 20 E HN 0.715 nan 8.360 nan 0.000 0.467 21 E N -0.192 120.099 120.200 0.150 0.000 2.479 21 E HA 0.202 4.417 4.350 -0.226 0.000 0.193 21 E C 0.367 177.049 176.600 0.136 0.000 1.049 21 E CA -0.028 56.448 56.400 0.127 0.000 0.870 21 E CB 0.303 30.067 29.700 0.107 0.000 0.944 21 E HN 0.069 nan 8.360 nan 0.000 0.492 22 A N 1.289 124.212 122.820 0.171 0.000 2.304 22 A HA 0.139 4.323 4.320 -0.226 0.000 0.271 22 A C 0.264 177.904 177.584 0.093 0.000 1.091 22 A CA -0.286 51.837 52.037 0.144 0.000 0.812 22 A CB 0.616 19.753 19.000 0.229 0.000 1.056 22 A HN 0.098 nan 8.150 nan 0.000 0.489 23 D N -0.392 120.071 120.400 0.106 0.000 2.149 23 D HA 0.156 4.661 4.640 -0.226 0.000 0.206 23 D C 0.266 176.654 176.300 0.146 0.000 0.967 23 D CA 1.875 55.984 54.000 0.181 0.000 0.848 23 D CB -0.067 40.956 40.800 0.371 0.000 0.998 23 D HN 0.571 nan 8.370 nan 0.000 0.474 24 F N -0.827 119.086 119.950 -0.061 0.000 2.662 24 F HA 0.611 5.003 4.527 -0.226 0.000 0.312 24 F C -1.631 174.034 175.800 -0.224 0.000 1.113 24 F CA -1.713 56.086 58.000 -0.334 0.000 0.951 24 F CB 0.892 39.776 39.000 -0.193 0.000 1.344 24 F HN -0.273 nan 8.300 nan 0.000 0.462 25 F N 0.442 120.530 119.950 0.230 0.000 2.593 25 F HA 0.964 5.356 4.527 -0.225 0.000 0.320 25 F C -0.451 175.589 175.800 0.400 0.000 1.060 25 F CA -1.993 56.128 58.000 0.201 0.000 0.940 25 F CB 1.154 40.272 39.000 0.197 0.000 1.268 25 F HN 0.816 nan 8.300 nan 0.000 0.475 26 A N 1.885 125.090 122.820 0.642 0.000 2.340 26 A HA 0.924 5.108 4.320 -0.226 0.000 0.331 26 A C -0.756 177.046 177.584 0.364 0.000 1.140 26 A CA -0.745 51.582 52.037 0.484 0.000 0.801 26 A CB 0.936 20.236 19.000 0.500 0.000 1.234 26 A HN 0.924 nan 8.150 nan 0.000 0.469 27 I N -1.501 119.209 120.570 0.234 0.000 3.042 27 I HA 0.953 4.987 4.170 -0.226 0.000 0.310 27 I C -1.068 175.029 176.117 -0.034 0.000 1.117 27 I CA -0.799 60.540 61.300 0.065 0.000 1.003 27 I CB 2.551 40.582 38.000 0.052 0.000 1.228 27 I HN 0.486 nan 8.210 nan 0.000 0.443 28 D N 0.950 121.221 120.400 -0.215 0.000 2.706 28 D HA 0.642 5.147 4.640 -0.226 0.000 0.225 28 D C -1.135 175.020 176.300 -0.241 0.000 1.241 28 D CA -0.167 53.747 54.000 -0.144 0.000 0.784 28 D CB 2.400 43.169 40.800 -0.053 0.000 1.521 28 D HN 1.052 nan 8.370 nan 0.000 0.461 29 G N 1.445 110.169 108.800 -0.126 0.000 2.452 29 G HA2 0.568 4.393 3.960 -0.226 0.000 0.324 29 G HA3 0.568 4.393 3.960 -0.226 0.000 0.324 29 G C -0.814 173.790 174.900 -0.495 0.000 1.214 29 G CA -0.578 44.464 45.100 -0.098 0.000 0.947 29 G HN 0.261 nan 8.290 nan 0.000 0.478 30 E N 1.042 121.050 120.200 -0.320 0.000 2.191 30 E HA 0.445 4.659 4.350 -0.226 0.000 0.278 30 E C -0.802 175.550 176.600 -0.414 0.000 0.972 30 E CA -0.173 55.975 56.400 -0.420 0.000 0.804 30 E CB 1.948 31.635 29.700 -0.022 0.000 1.110 30 E HN 0.407 nan 8.360 nan 0.000 0.394 31 F N -0.207 119.559 119.950 -0.306 0.000 2.556 31 F HA 0.222 4.612 4.527 -0.228 0.000 0.327 31 F C 1.844 177.187 175.800 -0.762 0.000 1.059 31 F CA -1.043 56.599 58.000 -0.596 0.000 0.953 31 F CB 1.415 40.180 39.000 -0.392 0.000 1.227 31 F HN 0.298 nan 8.300 nan 0.000 0.478 32 S N 0.323 115.641 115.700 -0.636 0.000 2.419 32 S HA 0.180 4.515 4.470 -0.226 0.000 0.235 32 S C 0.407 175.076 174.600 0.115 0.000 1.019 32 S CA 1.331 59.455 58.200 -0.127 0.000 0.982 32 S CB -0.429 62.913 63.200 0.235 0.000 0.789 32 S HN 0.997 nan 8.310 nan 0.000 0.490 33 G N -1.128 107.542 108.800 -0.217 0.000 2.316 33 G HA2 0.355 4.180 3.960 -0.226 0.000 0.296 33 G HA3 0.355 4.180 3.960 -0.226 0.000 0.296 33 G C -0.066 174.046 174.900 -1.312 0.000 1.399 33 G CA -0.390 44.246 45.100 -0.773 0.000 0.833 33 G HN 0.079 nan 8.290 nan 0.000 0.565 34 I N -0.559 119.419 120.570 -0.986 0.000 3.132 34 I HA 0.268 4.303 4.170 -0.226 0.000 0.255 34 I C 0.864 176.778 176.117 -0.339 0.000 1.118 34 I CA 0.616 61.610 61.300 -0.510 0.000 1.463 34 I CB 0.184 38.072 38.000 -0.186 0.000 1.356 34 I HN 0.339 nan 8.210 nan 0.000 0.463 35 S N 1.359 116.968 115.700 -0.151 0.000 2.557 35 S HA 0.267 4.601 4.470 -0.226 0.000 0.291 35 S C -0.826 173.952 174.600 0.296 0.000 1.116 35 S CA -0.856 57.440 58.200 0.160 0.000 0.992 35 S CB 2.040 65.264 63.200 0.040 0.000 1.028 35 S HN 0.349 nan 8.310 nan 0.000 0.484 46 G N 1.528 110.477 108.800 0.248 0.000 4.610 46 G HA2 -0.325 3.499 3.960 -0.226 0.000 0.323 46 G HA3 -0.325 3.499 3.960 -0.226 0.000 0.323 46 G C 0.357 175.347 174.900 0.150 0.000 1.377 46 G CA 0.943 46.255 45.100 0.352 0.000 1.023 46 G HN 0.955 nan 8.290 nan 0.000 0.755 47 F N 3.228 123.152 119.950 -0.044 0.000 2.916 47 F HA 0.308 4.700 4.527 -0.226 0.000 0.294 47 F C -0.002 175.771 175.800 -0.044 0.000 1.189 47 F CA -0.867 57.080 58.000 -0.088 0.000 1.369 47 F CB 0.172 39.135 39.000 -0.061 0.000 0.961 47 F HN 0.100 nan 8.300 nan 0.000 0.508 48 D N 1.685 122.133 120.400 0.081 0.000 2.389 48 D HA 0.023 4.528 4.640 -0.226 0.000 0.247 48 D C 0.579 176.835 176.300 -0.074 0.000 1.128 48 D CA 0.295 54.282 54.000 -0.021 0.000 0.884 48 D CB 1.448 42.260 40.800 0.020 0.000 1.194 48 D HN 0.212 nan 8.370 nan 0.000 0.441 49 T N 0.606 115.076 114.554 -0.141 0.000 2.940 49 T HA 0.068 4.282 4.350 -0.226 0.000 0.309 49 T C -1.608 173.071 174.700 -0.036 0.000 1.056 49 T CA -1.294 60.741 62.100 -0.109 0.000 1.137 49 T CB 1.045 69.843 68.868 -0.116 0.000 0.976 49 T HN 0.081 nan 8.240 nan 0.000 0.547 50 P HA -0.273 nan 4.420 nan 0.000 0.225 50 P C 1.666 178.996 177.300 0.051 0.000 1.154 50 P CA 1.372 64.484 63.100 0.020 0.000 0.933 50 P CB 0.043 31.751 31.700 0.014 0.000 0.790 51 E N -0.160 120.057 120.200 0.028 0.000 2.108 51 E HA -0.244 3.971 4.350 -0.226 0.000 0.203 51 E C 1.966 178.617 176.600 0.085 0.000 1.022 51 E CA 1.599 58.034 56.400 0.059 0.000 0.823 51 E CB -0.432 29.277 29.700 0.015 0.000 0.744 51 E HN 0.492 nan 8.360 nan 0.000 0.456 52 E N -0.162 120.052 120.200 0.024 0.000 2.106 52 E HA -0.176 4.038 4.350 -0.226 0.000 0.192 52 E C 2.171 178.781 176.600 0.016 0.000 0.984 52 E CA 0.712 57.116 56.400 0.007 0.000 0.806 52 E CB -0.090 29.594 29.700 -0.027 0.000 0.750 52 E HN -0.043 nan 8.360 nan 0.000 0.458 53 R N 0.932 121.452 120.500 0.034 0.000 2.070 53 R HA -0.222 3.982 4.340 -0.226 0.000 0.232 53 R C 2.132 178.450 176.300 0.030 0.000 1.138 53 R CA 1.719 57.840 56.100 0.035 0.000 0.936 53 R CB -1.159 29.169 30.300 0.047 0.000 0.839 53 R HN 0.265 nan 8.270 nan 0.000 0.429 54 Y N 1.101 121.365 120.300 -0.059 0.000 2.040 54 Y HA -0.345 4.072 4.550 -0.221 0.000 0.275 54 Y C 2.304 178.124 175.900 -0.134 0.000 1.171 54 Y CA 2.661 60.696 58.100 -0.108 0.000 1.123 54 Y CB -0.819 37.587 38.460 -0.090 0.000 0.963 54 Y HN 0.271 nan 8.280 nan 0.000 0.493 55 Q N 0.429 120.136 119.800 -0.155 0.000 2.135 55 Q HA -0.186 4.019 4.340 -0.226 0.000 0.204 55 Q C 2.205 178.039 176.000 -0.278 0.000 0.981 55 Q CA 2.244 57.887 55.803 -0.267 0.000 0.856 55 Q CB -0.143 28.547 28.738 -0.080 0.000 0.902 55 Q HN 0.536 nan 8.270 nan 0.000 0.425 56 K N -0.459 119.840 120.400 -0.168 0.000 2.001 56 K HA -0.089 4.096 4.320 -0.226 0.000 0.208 56 K C 1.991 178.505 176.600 -0.143 0.000 1.048 56 K CA 1.331 57.546 56.287 -0.120 0.000 0.932 56 K CB -0.225 32.274 32.500 -0.002 0.000 0.715 56 K HN 0.208 nan 8.250 nan 0.000 0.437 57 L N 1.121 122.246 121.223 -0.163 0.000 2.131 57 L HA -0.198 4.007 4.340 -0.226 0.000 0.210 57 L C 2.573 179.246 176.870 -0.328 0.000 1.092 57 L CA 1.223 55.948 54.840 -0.191 0.000 0.759 57 L CB -0.440 41.507 42.059 -0.187 0.000 0.903 57 L HN 0.212 nan 8.230 nan 0.000 0.435 58 K N 1.030 121.131 120.400 -0.497 0.000 2.025 58 K HA -0.200 3.985 4.320 -0.226 0.000 0.207 58 K C 2.206 178.574 176.600 -0.388 0.000 1.049 58 K CA 1.301 57.253 56.287 -0.558 0.000 0.933 58 K CB 0.019 32.042 32.500 -0.795 0.000 0.714 58 K HN 0.032 nan 8.250 nan 0.000 0.438 59 K N -0.789 119.380 120.400 -0.385 0.000 2.504 59 K HA -0.106 4.079 4.320 -0.226 0.000 0.195 59 K C 0.322 176.679 176.600 -0.405 0.000 1.036 59 K CA 1.184 57.214 56.287 -0.430 0.000 0.984 59 K CB 0.104 32.270 32.500 -0.557 0.000 0.788 59 K HN 0.413 nan 8.250 nan 0.000 0.488 60 H N -2.598 116.405 119.070 -0.112 0.000 3.540 60 H HA 0.200 4.617 4.556 -0.231 0.000 0.259 60 H C 0.571 175.939 175.328 0.066 0.000 1.197 60 H CA -0.240 55.789 56.048 -0.031 0.000 1.136 60 H CB 1.252 31.006 29.762 -0.013 0.000 1.605 60 H HN 0.016 nan 8.280 nan 0.000 0.657 61 S N -0.221 115.541 115.700 0.104 0.000 2.663 61 S HA 0.040 4.375 4.470 -0.226 0.000 0.247 61 S C 1.255 175.955 174.600 0.166 0.000 1.074 61 S CA -0.109 58.217 58.200 0.210 0.000 0.955 61 S CB 0.475 63.665 63.200 -0.016 0.000 0.901 61 S HN 0.082 nan 8.310 nan 0.000 0.505 62 M N 2.038 121.550 119.600 -0.147 0.000 2.618 62 M HA 0.185 4.529 4.480 -0.226 0.000 0.240 62 M C 0.188 176.432 176.300 -0.094 0.000 1.123 62 M CA 0.609 55.731 55.300 -0.296 0.000 1.060 62 M CB -0.345 31.748 32.600 -0.844 0.000 1.535 62 M HN -0.050 nan 8.290 nan 0.000 0.507 63 D N -0.854 119.484 120.400 -0.103 0.000 2.349 63 D HA 0.046 4.551 4.640 -0.226 0.000 0.224 63 D C -0.152 176.071 176.300 -0.129 0.000 1.029 63 D CA 0.421 54.348 54.000 -0.122 0.000 0.879 63 D CB -0.045 40.600 40.800 -0.258 0.000 0.906 63 D HN 0.204 nan 8.370 nan 0.000 0.528 64 F N 0.313 120.345 119.950 0.136 0.000 2.375 64 F HA 0.264 4.677 4.527 -0.189 0.000 0.333 64 F C 0.559 176.319 175.800 -0.066 0.000 1.104 64 F CA -1.107 56.944 58.000 0.085 0.000 1.149 64 F CB 0.842 39.866 39.000 0.040 0.000 1.190 64 F HN -0.260 nan 8.300 nan 0.000 0.533 65 L N 4.059 125.318 121.223 0.061 0.000 2.276 65 L HA 0.352 4.556 4.340 -0.226 0.000 0.286 65 L C -0.713 175.918 176.870 -0.398 0.000 1.061 65 L CA -0.749 53.983 54.840 -0.181 0.000 0.807 65 L CB 0.957 42.818 42.059 -0.330 0.000 1.177 65 L HN 0.411 nan 8.230 nan 0.000 0.429 66 L N 6.957 128.007 121.223 -0.289 0.000 2.407 66 L HA 0.226 4.431 4.340 -0.226 0.000 0.282 66 L C -0.084 176.809 176.870 0.038 0.000 1.110 66 L CA 0.273 55.064 54.840 -0.081 0.000 0.863 66 L CB -0.319 41.807 42.059 0.113 0.000 1.207 66 L HN 0.604 nan 8.230 nan 0.000 0.454 67 F N 1.823 121.832 119.950 0.097 0.000 2.682 67 F HA 0.459 4.844 4.527 -0.237 0.000 0.308 67 F C 0.267 176.114 175.800 0.079 0.000 1.093 67 F CA -0.706 57.343 58.000 0.083 0.000 1.244 67 F CB -0.699 38.348 39.000 0.079 0.000 1.052 67 F HN 0.545 nan 8.300 nan 0.000 0.573 68 Q N 0.843 120.903 119.800 0.433 0.000 2.263 68 Q HA 0.321 4.526 4.340 -0.226 0.000 0.262 68 Q C -2.304 173.814 176.000 0.195 0.000 0.984 68 Q CA -0.479 55.427 55.803 0.171 0.000 0.813 68 Q CB 2.677 31.511 28.738 0.160 0.000 1.299 68 Q HN 0.254 nan 8.270 nan 0.000 0.428 69 F N 2.079 122.052 119.950 0.039 0.000 2.402 69 F HA 0.657 5.047 4.527 -0.229 0.000 0.355 69 F C 0.157 176.121 175.800 0.274 0.000 1.123 69 F CA -0.415 57.681 58.000 0.161 0.000 1.021 69 F CB 1.361 40.426 39.000 0.109 0.000 1.160 69 F HN 0.556 nan 8.300 nan 0.000 0.451 70 G N 5.969 114.712 108.800 -0.095 0.000 2.356 70 G HA2 0.525 4.349 3.960 -0.226 0.000 0.298 70 G HA3 0.525 4.349 3.960 -0.226 0.000 0.298 70 G C -2.079 172.892 174.900 0.117 0.000 1.145 70 G CA -0.485 44.667 45.100 0.087 0.000 0.850 70 G HN 0.651 nan 8.290 nan 0.000 0.487 71 L N 2.683 124.153 121.223 0.411 0.000 2.482 71 L HA 0.593 4.797 4.340 -0.226 0.000 0.269 71 L C -1.136 175.990 176.870 0.426 0.000 0.967 71 L CA -0.939 54.189 54.840 0.481 0.000 0.851 71 L CB 1.529 44.031 42.059 0.739 0.000 1.242 71 L HN 0.524 nan 8.230 nan 0.000 0.404 72 C N 5.220 124.706 119.300 0.309 0.000 2.316 72 C HA 0.901 5.226 4.460 -0.226 0.000 0.324 72 C C 0.466 175.492 174.990 0.061 0.000 1.226 72 C CA -0.281 58.815 59.018 0.130 0.000 1.450 72 C CB 0.066 27.858 27.740 0.086 0.000 2.123 72 C HN 1.037 nan 8.230 nan 0.000 0.454 73 A N 5.394 128.218 122.820 0.007 0.000 2.328 73 A HA 0.784 4.968 4.320 -0.226 0.000 0.284 73 A C -0.905 176.478 177.584 -0.335 0.000 1.160 73 A CA -0.087 51.988 52.037 0.063 0.000 0.818 73 A CB 0.208 19.355 19.000 0.245 0.000 1.087 73 A HN 0.790 nan 8.150 nan 0.000 0.504 74 F N 1.363 121.133 119.950 -0.299 0.000 2.467 74 F HA 0.524 4.915 4.527 -0.226 0.000 0.336 74 F C 0.388 176.121 175.800 -0.110 0.000 1.123 74 F CA -0.357 57.459 58.000 -0.307 0.000 0.964 74 F CB 2.278 40.828 39.000 -0.751 0.000 1.136 74 F HN 0.576 nan 8.300 nan 0.000 0.447 75 K N 3.888 124.422 120.400 0.224 0.000 2.463 75 K HA 0.329 4.514 4.320 -0.226 0.000 0.255 75 K C -1.872 174.890 176.600 0.271 0.000 0.942 75 K CA -0.695 55.729 56.287 0.228 0.000 0.814 75 K CB 1.247 33.821 32.500 0.123 0.000 1.122 75 K HN 0.710 nan 8.250 nan 0.000 0.425 76 Y N 3.442 123.824 120.300 0.137 0.000 2.365 76 Y HA 0.121 4.535 4.550 -0.226 0.000 0.340 76 Y C -0.444 175.388 175.900 -0.113 0.000 1.016 76 Y CA -0.199 57.831 58.100 -0.116 0.000 1.196 76 Y CB 0.823 39.135 38.460 -0.246 0.000 1.167 76 Y HN 0.729 nan 8.280 nan 0.000 0.509 77 D N 3.580 123.734 120.400 -0.409 0.000 2.295 77 D HA 0.099 4.603 4.640 -0.226 0.000 0.248 77 D C 0.189 176.291 176.300 -0.330 0.000 1.154 77 D CA -0.085 53.779 54.000 -0.228 0.000 0.857 77 D CB 0.811 41.504 40.800 -0.179 0.000 1.117 77 D HN 0.731 nan 8.370 nan 0.000 0.468 78 H N 1.254 120.353 119.070 0.049 0.000 2.502 78 H HA -0.019 4.402 4.556 -0.225 0.000 0.283 78 H C 2.046 177.413 175.328 0.064 0.000 1.015 78 H CA 1.670 57.823 56.048 0.176 0.000 1.298 78 H CB 0.429 30.305 29.762 0.189 0.000 1.411 78 H HN 0.621 nan 8.280 nan 0.000 0.556 79 T N -1.573 113.039 114.554 0.095 0.000 2.668 79 T HA -0.118 4.097 4.350 -0.226 0.000 0.258 79 T C 1.403 176.102 174.700 -0.001 0.000 1.051 79 T CA 1.342 63.471 62.100 0.049 0.000 1.155 79 T CB -0.191 68.698 68.868 0.034 0.000 0.864 79 T HN 0.105 nan 8.240 nan 0.000 0.413 80 D N 1.323 121.687 120.400 -0.059 0.000 2.336 80 D HA 0.235 4.740 4.640 -0.226 0.000 0.229 80 D C 0.796 177.023 176.300 -0.120 0.000 1.061 80 D CA 0.398 54.355 54.000 -0.073 0.000 0.875 80 D CB -0.333 40.422 40.800 -0.075 0.000 0.904 80 D HN 0.453 nan 8.370 nan 0.000 0.525 81 S N -0.393 115.202 115.700 -0.174 0.000 3.402 81 S HA -0.278 4.056 4.470 -0.226 0.000 0.329 81 S C 0.598 174.954 174.600 -0.406 0.000 1.194 81 S CA 1.268 59.338 58.200 -0.216 0.000 0.951 81 S CB -1.635 61.565 63.200 -0.000 0.000 0.975 81 S HN 0.699 nan 8.310 nan 0.000 0.574 82 K N 0.354 120.450 120.400 -0.506 0.000 2.280 82 K HA 0.584 4.769 4.320 -0.226 0.000 0.234 82 K C -0.699 175.545 176.600 -0.593 0.000 1.028 82 K CA -1.036 55.024 56.287 -0.379 0.000 0.882 82 K CB 1.018 33.438 32.500 -0.134 0.000 1.194 82 K HN 0.205 nan 8.250 nan 0.000 0.458 83 H N 0.377 119.365 119.070 -0.137 0.000 2.459 83 H HA 0.297 4.717 4.556 -0.225 0.000 0.332 83 H C -0.661 174.687 175.328 0.034 0.000 1.094 83 H CA -0.679 55.375 56.048 0.009 0.000 1.224 83 H CB 1.841 31.742 29.762 0.231 0.000 1.449 83 H HN 0.291 nan 8.280 nan 0.000 0.484 84 V N 3.465 123.450 119.914 0.119 0.000 2.539 84 V HA 0.263 4.248 4.120 -0.226 0.000 0.292 84 V C 0.737 176.826 176.094 -0.010 0.000 1.045 84 V CA -0.654 61.662 62.300 0.027 0.000 0.945 84 V CB 1.470 33.269 31.823 -0.040 0.000 0.993 84 V HN 0.884 nan 8.190 nan 0.000 0.464 85 T N 1.686 116.162 114.554 -0.131 0.000 2.932 85 T HA 0.781 4.996 4.350 -0.226 0.000 0.289 85 T C -0.803 173.608 174.700 -0.482 0.000 1.039 85 T CA -1.041 60.858 62.100 -0.335 0.000 1.024 85 T CB 2.051 70.707 68.868 -0.354 0.000 1.090 85 T HN 0.606 nan 8.240 nan 0.000 0.496 86 K N 1.128 121.208 120.400 -0.534 0.000 2.581 86 K HA 0.575 4.759 4.320 -0.226 0.000 0.249 86 K C -0.977 175.361 176.600 -0.437 0.000 0.966 86 K CA -0.678 55.183 56.287 -0.709 0.000 0.811 86 K CB 2.186 34.191 32.500 -0.824 0.000 1.223 86 K HN 0.889 nan 8.250 nan 0.000 0.438 87 S N 2.069 117.483 115.700 -0.476 0.000 2.600 87 S HA 0.798 5.132 4.470 -0.226 0.000 0.300 87 S C -0.886 173.358 174.600 -0.593 0.000 1.087 87 S CA -0.686 57.331 58.200 -0.304 0.000 0.965 87 S CB 0.898 64.049 63.200 -0.082 0.000 1.089 87 S HN 0.356 nan 8.310 nan 0.000 0.496 88 F N 0.303 120.303 119.950 0.083 0.000 2.601 88 F HA 0.489 4.880 4.527 -0.226 0.000 0.309 88 F C 0.019 175.787 175.800 -0.053 0.000 1.089 88 F CA -0.802 57.161 58.000 -0.063 0.000 0.940 88 F CB 2.285 41.173 39.000 -0.185 0.000 1.273 88 F HN 0.657 nan 8.300 nan 0.000 0.450 89 N N 1.673 120.378 118.700 0.009 0.000 2.564 89 N HA 0.437 5.042 4.740 -0.226 0.000 0.248 89 N C -1.688 173.742 175.510 -0.133 0.000 0.986 89 N CA -0.480 52.562 53.050 -0.015 0.000 0.921 89 N CB 0.840 39.319 38.487 -0.013 0.000 1.136 89 N HN 0.296 nan 8.380 nan 0.000 0.509 90 F N 2.569 122.602 119.950 0.139 0.000 2.404 90 F HA 0.273 4.664 4.527 -0.227 0.000 0.358 90 F C -0.123 175.593 175.800 -0.140 0.000 1.120 90 F CA -0.581 57.458 58.000 0.064 0.000 1.144 90 F CB 0.297 39.266 39.000 -0.051 0.000 1.133 90 F HN 0.355 nan 8.300 nan 0.000 0.495 91 Y N 3.099 123.456 120.300 0.096 0.000 2.452 91 Y HA 0.427 4.839 4.550 -0.229 0.000 0.348 91 Y C 0.227 176.148 175.900 0.036 0.000 0.985 91 Y CA -1.020 57.108 58.100 0.046 0.000 1.214 91 Y CB 0.699 39.134 38.460 -0.041 0.000 1.136 91 Y HN 0.397 nan 8.280 nan 0.000 0.523 92 V N 2.498 122.490 119.914 0.130 0.000 2.513 92 V HA 0.731 4.715 4.120 -0.226 0.000 0.299 92 V C -1.242 175.065 176.094 0.356 0.000 1.035 92 V CA -1.103 61.265 62.300 0.114 0.000 0.889 92 V CB 1.837 33.564 31.823 -0.160 0.000 0.988 92 V HN 0.550 nan 8.190 nan 0.000 0.440 93 F N 6.592 126.701 119.950 0.265 0.000 2.607 93 F HA 0.734 5.114 4.527 -0.244 0.000 0.322 93 F C -2.678 173.328 175.800 0.343 0.000 1.176 93 F CA -2.158 56.028 58.000 0.310 0.000 0.977 93 F CB 2.931 42.087 39.000 0.260 0.000 1.242 93 F HN 0.479 nan 8.300 nan 0.000 0.465 94 P HA -0.030 nan 4.420 nan 0.000 0.231 94 P C -0.574 176.294 177.300 -0.721 0.000 1.756 94 P CA 0.024 62.801 63.100 -0.538 0.000 0.990 94 P CB -0.116 31.337 31.700 -0.412 0.000 1.973 95 K N 3.172 123.270 120.400 -0.504 0.000 2.453 95 K HA 0.081 4.266 4.320 -0.226 0.000 0.280 95 K C -1.820 174.748 176.600 -0.052 0.000 1.045 95 K CA -1.321 54.922 56.287 -0.073 0.000 1.059 95 K CB 0.047 32.709 32.500 0.271 0.000 0.901 95 K HN 0.161 nan 8.250 nan 0.000 0.475 96 P HA -0.102 nan 4.420 nan 0.000 0.267 96 P C -0.023 177.327 177.300 0.084 0.000 1.200 96 P CA 0.030 63.141 63.100 0.018 0.000 0.772 96 P CB 0.365 32.079 31.700 0.023 0.000 0.855 97 F N 2.047 121.960 119.950 -0.061 0.000 2.149 97 F HA -0.060 4.329 4.527 -0.229 0.000 0.294 97 F C 1.300 177.080 175.800 -0.034 0.000 1.095 97 F CA 1.502 59.473 58.000 -0.050 0.000 1.276 97 F CB 0.031 38.992 39.000 -0.066 0.000 1.023 97 F HN 0.444 nan 8.300 nan 0.000 0.480 98 S N -0.630 115.088 115.700 0.030 0.000 2.900 98 S HA 0.453 4.787 4.470 -0.226 0.000 0.320 98 S C 0.652 175.245 174.600 -0.012 0.000 1.130 98 S CA -0.842 57.314 58.200 -0.073 0.000 0.863 98 S CB 1.324 64.542 63.200 0.031 0.000 1.295 98 S HN 0.138 nan 8.310 nan 0.000 0.596 99 R N 0.877 121.369 120.500 -0.014 0.000 2.246 99 R HA 0.165 4.370 4.340 -0.226 0.000 0.199 99 R C 1.884 178.193 176.300 0.015 0.000 0.984 99 R CA 1.152 57.251 56.100 -0.001 0.000 1.015 99 R CB -0.697 29.598 30.300 -0.009 0.000 0.930 99 R HN 0.797 nan 8.270 nan 0.000 0.475 100 S N -0.706 115.013 115.700 0.032 0.000 2.505 100 S HA 0.089 4.423 4.470 -0.226 0.000 0.216 100 S C 0.995 175.620 174.600 0.042 0.000 1.018 100 S CA -0.386 57.835 58.200 0.035 0.000 0.911 100 S CB 0.243 63.466 63.200 0.038 0.000 0.818 100 S HN 0.043 nan 8.310 nan 0.000 0.497 101 S N 3.687 119.430 115.700 0.072 0.000 2.558 101 S HA 0.292 4.627 4.470 -0.226 0.000 0.288 101 S C -2.474 172.138 174.600 0.019 0.000 1.318 101 S CA -0.872 57.370 58.200 0.070 0.000 1.056 101 S CB -0.096 63.197 63.200 0.155 0.000 0.853 101 S HN 0.276 nan 8.310 nan 0.000 0.505 102 P HA 0.144 nan 4.420 nan 0.000 0.268 102 P C -1.044 176.237 177.300 -0.033 0.000 1.204 102 P CA -0.138 62.946 63.100 -0.026 0.000 0.768 102 P CB 0.327 31.999 31.700 -0.047 0.000 0.842 103 D N 3.114 123.502 120.400 -0.020 0.000 2.467 103 D HA 0.127 4.632 4.640 -0.226 0.000 0.220 103 D C -0.510 175.785 176.300 -0.009 0.000 1.103 103 D CA -0.358 53.634 54.000 -0.014 0.000 0.886 103 D CB 0.173 40.973 40.800 0.001 0.000 1.025 103 D HN -0.093 nan 8.370 nan 0.000 0.514 104 V N 4.229 124.133 119.914 -0.015 0.000 2.655 104 V HA 0.051 4.035 4.120 -0.226 0.000 0.300 104 V C 0.178 176.331 176.094 0.097 0.000 1.044 104 V CA 0.212 62.531 62.300 0.033 0.000 1.095 104 V CB 0.689 32.527 31.823 0.025 0.000 0.952 104 V HN 0.393 nan 8.190 nan 0.000 0.485 105 K N 6.832 127.277 120.400 0.075 0.000 2.389 105 K HA 0.507 4.692 4.320 -0.226 0.000 0.261 105 K C -0.584 176.055 176.600 0.065 0.000 1.014 105 K CA -0.084 56.204 56.287 0.003 0.000 0.920 105 K CB 0.859 33.331 32.500 -0.047 0.000 1.149 105 K HN 0.495 nan 8.250 nan 0.000 0.444 106 F N -0.529 119.451 119.950 0.050 0.000 2.457 106 F HA 0.786 5.311 4.527 -0.004 0.000 0.330 106 F C -0.267 175.541 175.800 0.013 0.000 1.069 106 F CA -1.568 56.461 58.000 0.049 0.000 1.009 106 F CB 0.696 39.780 39.000 0.140 0.000 1.276 106 F HN 0.003 nan 8.300 nan 0.000 0.492 107 V N 0.741 120.726 119.914 0.119 0.000 2.630 107 V HA 0.410 4.394 4.120 -0.226 0.000 0.305 107 V C -0.550 175.721 176.094 0.295 0.000 1.046 107 V CA -0.769 61.502 62.300 -0.048 0.000 0.934 107 V CB 1.449 32.996 31.823 -0.459 0.000 1.003 107 V HN 1.042 nan 8.190 nan 0.000 0.451 108 C N 3.339 122.821 119.300 0.303 0.000 2.417 108 C HA 0.561 4.885 4.460 -0.226 0.000 0.324 108 C C 0.082 175.330 174.990 0.429 0.000 1.240 108 C CA -0.712 58.583 59.018 0.461 0.000 1.632 108 C CB 0.983 28.932 27.740 0.349 0.000 2.241 108 C HN 0.946 nan 8.230 nan 0.000 0.499 109 Q N 2.115 122.182 119.800 0.444 0.000 2.340 109 Q HA 0.253 4.457 4.340 -0.226 0.000 0.259 109 Q C 0.752 176.848 176.000 0.159 0.000 0.964 109 Q CA -0.155 55.804 55.803 0.261 0.000 0.900 109 Q CB 1.072 29.873 28.738 0.105 0.000 1.228 109 Q HN 0.836 nan 8.270 nan 0.000 0.449 110 S N 2.107 117.885 115.700 0.129 0.000 2.372 110 S HA -0.262 4.072 4.470 -0.226 0.000 0.227 110 S C 1.737 176.399 174.600 0.103 0.000 1.044 110 S CA 1.938 60.198 58.200 0.100 0.000 1.050 110 S CB -0.289 62.955 63.200 0.073 0.000 0.901 110 S HN 0.888 nan 8.310 nan 0.000 0.447 111 S N 2.061 117.815 115.700 0.090 0.000 2.343 111 S HA -0.118 4.217 4.470 -0.226 0.000 0.219 111 S C 2.029 176.713 174.600 0.140 0.000 1.033 111 S CA 1.471 59.730 58.200 0.097 0.000 1.014 111 S CB -0.937 62.300 63.200 0.060 0.000 0.915 111 S HN 0.434 nan 8.310 nan 0.000 0.435 112 S N 2.598 118.358 115.700 0.101 0.000 2.372 112 S HA -0.086 4.249 4.470 -0.226 0.000 0.227 112 S C 1.878 176.624 174.600 0.243 0.000 1.044 112 S CA 1.517 59.794 58.200 0.127 0.000 1.050 112 S CB -0.703 62.511 63.200 0.023 0.000 0.901 112 S HN 0.392 nan 8.310 nan 0.000 0.447 113 I N 2.341 123.050 120.570 0.232 0.000 2.091 113 I HA -0.221 3.814 4.170 -0.226 0.000 0.239 113 I C 2.492 178.771 176.117 0.270 0.000 1.061 113 I CA 1.882 63.343 61.300 0.269 0.000 1.317 113 I CB -1.522 36.561 38.000 0.139 0.000 1.031 113 I HN 0.333 nan 8.210 nan 0.000 0.401 114 D N 0.204 120.719 120.400 0.191 0.000 2.149 114 D HA -0.287 4.218 4.640 -0.226 0.000 0.198 114 D C 2.246 178.657 176.300 0.186 0.000 0.990 114 D CA 1.110 55.209 54.000 0.165 0.000 0.839 114 D CB -0.243 40.630 40.800 0.123 0.000 0.948 114 D HN 0.253 nan 8.370 nan 0.000 0.460 115 F N 0.817 120.824 119.950 0.095 0.000 2.046 115 F HA -0.111 4.278 4.527 -0.229 0.000 0.297 115 F C 1.981 177.838 175.800 0.096 0.000 1.123 115 F CA 1.438 59.483 58.000 0.074 0.000 1.199 115 F CB -0.518 38.504 39.000 0.036 0.000 0.972 115 F HN -0.010 nan 8.300 nan 0.000 0.474 116 L N 0.079 121.403 121.223 0.169 0.000 2.129 116 L HA -0.276 3.929 4.340 -0.226 0.000 0.212 116 L C 2.773 179.654 176.870 0.019 0.000 1.087 116 L CA 1.127 55.974 54.840 0.011 0.000 0.757 116 L CB -1.178 40.869 42.059 -0.020 0.000 0.896 116 L HN 0.358 nan 8.230 nan 0.000 0.434 117 A N 0.298 123.241 122.820 0.205 0.000 1.851 117 A HA -0.274 3.911 4.320 -0.226 0.000 0.216 117 A C 2.450 180.046 177.584 0.019 0.000 1.195 117 A CA 2.229 54.400 52.037 0.223 0.000 0.622 117 A CB -0.987 18.163 19.000 0.248 0.000 0.831 117 A HN 0.537 nan 8.150 nan 0.000 0.444 118 S N -1.268 114.380 115.700 -0.088 0.000 2.520 118 S HA -0.147 4.187 4.470 -0.226 0.000 0.249 118 S C 1.253 175.714 174.600 -0.231 0.000 0.983 118 S CA 1.422 59.526 58.200 -0.160 0.000 0.958 118 S CB -0.220 62.859 63.200 -0.201 0.000 0.750 118 S HN 0.544 nan 8.310 nan 0.000 0.527 119 Q N 0.133 119.773 119.800 -0.265 0.000 2.198 119 Q HA 0.326 4.530 4.340 -0.226 0.000 0.209 119 Q C 1.313 177.254 176.000 -0.099 0.000 0.848 119 Q CA 0.498 56.170 55.803 -0.218 0.000 0.974 119 Q CB 0.313 28.894 28.738 -0.262 0.000 1.115 119 Q HN 0.735 nan 8.270 nan 0.000 0.494 120 G N 1.269 110.027 108.800 -0.070 0.000 2.162 120 G HA2 -0.327 3.498 3.960 -0.226 0.000 0.260 120 G HA3 -0.327 3.498 3.960 -0.226 0.000 0.260 120 G C 0.045 174.904 174.900 -0.068 0.000 0.976 120 G CA 0.171 45.235 45.100 -0.060 0.000 0.655 120 G HN 0.407 nan 8.290 nan 0.000 0.533 121 F N 1.529 121.333 119.950 -0.243 0.000 2.589 121 F HA 0.406 4.799 4.527 -0.224 0.000 0.352 121 F C 0.619 176.127 175.800 -0.486 0.000 1.168 121 F CA 0.569 58.336 58.000 -0.389 0.000 1.353 121 F CB 0.691 39.349 39.000 -0.569 0.000 1.116 121 F HN 0.069 nan 8.300 nan 0.000 0.608 122 D N 5.637 125.553 120.400 -0.807 0.000 2.464 122 D HA 0.099 4.604 4.640 -0.226 0.000 0.243 122 D C 0.469 176.475 176.300 -0.490 0.000 1.104 122 D CA -0.208 53.495 54.000 -0.494 0.000 0.883 122 D CB 0.330 40.865 40.800 -0.441 0.000 1.050 122 D HN 0.456 nan 8.370 nan 0.000 0.524 123 F N 1.988 121.925 119.950 -0.021 0.000 2.293 123 F HA -0.075 4.320 4.527 -0.219 0.000 0.300 123 F C 2.113 177.780 175.800 -0.222 0.000 1.086 123 F CA 0.472 58.419 58.000 -0.090 0.000 1.375 123 F CB -0.242 38.816 39.000 0.098 0.000 1.045 123 F HN 0.297 nan 8.300 nan 0.000 0.516 124 N N 0.562 119.290 118.700 0.047 0.000 2.137 124 N HA -0.198 4.407 4.740 -0.226 0.000 0.190 124 N C 1.601 177.008 175.510 -0.173 0.000 1.017 124 N CA 1.382 54.418 53.050 -0.024 0.000 0.859 124 N CB -0.171 38.295 38.487 -0.035 0.000 1.002 124 N HN 0.210 nan 8.380 nan 0.000 0.428 125 K N -0.234 119.973 120.400 -0.323 0.000 2.147 125 K HA -0.052 4.133 4.320 -0.226 0.000 0.205 125 K C 1.648 178.044 176.600 -0.340 0.000 1.049 125 K CA 0.735 56.724 56.287 -0.497 0.000 0.936 125 K CB 0.086 31.964 32.500 -1.037 0.000 0.722 125 K HN 0.047 nan 8.250 nan 0.000 0.446 126 V N 0.148 119.877 119.914 -0.307 0.000 2.331 126 V HA -0.141 3.844 4.120 -0.226 0.000 0.242 126 V C 1.743 177.589 176.094 -0.413 0.000 1.034 126 V CA 1.549 63.666 62.300 -0.306 0.000 1.027 126 V CB -0.363 31.081 31.823 -0.632 0.000 0.667 126 V HN 0.195 nan 8.190 nan 0.000 0.457 127 F N -1.193 118.629 119.950 -0.213 0.000 2.512 127 F HA -0.020 4.383 4.527 -0.207 0.000 0.296 127 F C 2.251 177.760 175.800 -0.484 0.000 1.110 127 F CA 0.669 58.324 58.000 -0.576 0.000 1.446 127 F CB -0.424 38.383 39.000 -0.322 0.000 1.092 127 F HN 0.178 nan 8.300 nan 0.000 0.554 128 C N -1.589 117.652 119.300 -0.097 0.000 2.558 128 C HA 0.125 4.450 4.460 -0.226 0.000 0.288 128 C C 2.013 176.977 174.990 -0.044 0.000 1.338 128 C CA 0.352 59.334 59.018 -0.059 0.000 1.760 128 C CB -0.397 27.320 27.740 -0.037 0.000 2.159 128 C HN 0.282 nan 8.230 nan 0.000 0.518 129 S N -0.137 115.521 115.700 -0.070 0.000 2.819 129 S HA 0.276 4.611 4.470 -0.226 0.000 0.249 129 S C 0.765 175.377 174.600 0.020 0.000 1.030 129 S CA -0.151 58.024 58.200 -0.041 0.000 1.052 129 S CB 0.393 63.520 63.200 -0.123 0.000 1.017 129 S HN 0.621 nan 8.310 nan 0.000 0.576 130 G N 1.499 110.351 108.800 0.087 0.000 2.491 130 G HA2 0.484 4.308 3.960 -0.226 0.000 0.242 130 G HA3 0.484 4.308 3.960 -0.226 0.000 0.242 130 G C -0.227 174.818 174.900 0.241 0.000 1.266 130 G CA -0.355 44.879 45.100 0.223 0.000 0.844 130 G HN 0.351 nan 8.290 nan 0.000 0.571 131 I N 3.337 124.013 120.570 0.176 0.000 2.529 131 I HA 0.186 4.220 4.170 -0.226 0.000 0.284 131 I C -1.691 174.526 176.117 0.167 0.000 1.082 131 I CA -1.550 59.785 61.300 0.058 0.000 1.406 131 I CB 1.579 39.474 38.000 -0.175 0.000 1.405 131 I HN 0.299 nan 8.210 nan 0.000 0.548 132 P HA 0.262 nan 4.420 nan 0.000 0.286 132 P C -1.532 175.935 177.300 0.278 0.000 1.293 132 P CA -0.132 63.066 63.100 0.164 0.000 0.770 132 P CB 0.400 32.147 31.700 0.077 0.000 1.206 133 Y N -3.943 116.384 120.300 0.044 0.000 2.765 133 Y HA 0.672 5.082 4.550 -0.233 0.000 0.350 133 Y C -2.359 173.556 175.900 0.026 0.000 1.196 133 Y CA -1.264 56.885 58.100 0.080 0.000 1.119 133 Y CB 0.449 39.108 38.460 0.331 0.000 1.368 133 Y HN 0.128 nan 8.280 nan 0.000 0.463 134 L N 2.767 124.044 121.223 0.089 0.000 2.434 134 L HA 0.464 4.669 4.340 -0.226 0.000 0.260 134 L C -0.675 176.235 176.870 0.066 0.000 0.983 134 L CA -0.975 53.838 54.840 -0.044 0.000 0.820 134 L CB 2.598 44.587 42.059 -0.118 0.000 1.361 134 L HN 1.024 nan 8.230 nan 0.000 0.410 135 N N 0.358 119.069 118.700 0.019 0.000 2.418 135 N HA 0.105 4.710 4.740 -0.226 0.000 0.283 135 N C 0.453 175.932 175.510 -0.051 0.000 1.267 135 N CA -0.683 52.369 53.050 0.004 0.000 0.975 135 N CB 0.924 39.420 38.487 0.016 0.000 1.167 135 N HN 0.527 nan 8.380 nan 0.000 0.581 136 Q N -0.156 119.601 119.800 -0.072 0.000 2.029 136 Q HA -0.241 3.964 4.340 -0.226 0.000 0.209 136 Q C 1.734 177.727 176.000 -0.012 0.000 0.999 136 Q CA 1.913 57.694 55.803 -0.037 0.000 0.857 136 Q CB -0.235 28.539 28.738 0.059 0.000 0.926 136 Q HN 0.594 nan 8.270 nan 0.000 0.415 137 E N 0.310 120.509 120.200 -0.001 0.000 2.007 137 E HA -0.207 4.008 4.350 -0.226 0.000 0.194 137 E C 1.961 178.543 176.600 -0.030 0.000 0.999 137 E CA 1.511 57.906 56.400 -0.008 0.000 0.811 137 E CB -0.297 29.402 29.700 -0.003 0.000 0.762 137 E HN 0.457 nan 8.360 nan 0.000 0.450 138 E N 0.549 120.720 120.200 -0.048 0.000 2.164 138 E HA -0.262 3.953 4.350 -0.226 0.000 0.206 138 E C 2.128 178.673 176.600 -0.091 0.000 1.032 138 E CA 1.663 58.016 56.400 -0.078 0.000 0.832 138 E CB -0.113 29.523 29.700 -0.107 0.000 0.742 138 E HN 0.310 nan 8.360 nan 0.000 0.460 139 E N 0.369 120.524 120.200 -0.076 0.000 2.006 139 E HA -0.215 3.999 4.350 -0.226 0.000 0.192 139 E C 2.303 178.880 176.600 -0.038 0.000 0.993 139 E CA 0.829 57.189 56.400 -0.066 0.000 0.808 139 E CB -0.003 29.677 29.700 -0.035 0.000 0.764 139 E HN 0.059 nan 8.360 nan 0.000 0.449 140 R N 0.609 121.095 120.500 -0.024 0.000 2.073 140 R HA -0.225 3.979 4.340 -0.226 0.000 0.234 140 R C 2.532 178.828 176.300 -0.008 0.000 1.134 140 R CA 2.027 58.120 56.100 -0.011 0.000 0.952 140 R CB -0.405 29.891 30.300 -0.007 0.000 0.850 140 R HN 0.144 nan 8.270 nan 0.000 0.433 141 Q N 1.131 120.923 119.800 -0.012 0.000 2.118 141 Q HA -0.222 3.983 4.340 -0.226 0.000 0.211 141 Q C 1.810 177.808 176.000 -0.002 0.000 0.998 141 Q CA 2.155 57.953 55.803 -0.008 0.000 0.872 141 Q CB -0.841 27.889 28.738 -0.013 0.000 0.925 141 Q HN 0.460 nan 8.270 nan 0.000 0.414 142 L N -0.223 120.989 121.223 -0.017 0.000 2.478 142 L HA 0.154 4.359 4.340 -0.226 0.000 0.223 142 L C 1.826 178.727 176.870 0.053 0.000 1.140 142 L CA 0.841 55.679 54.840 -0.003 0.000 0.842 142 L CB -0.074 41.932 42.059 -0.088 0.000 0.953 142 L HN 0.190 nan 8.230 nan 0.000 0.452 143 R N -0.786 119.735 120.500 0.035 0.000 2.752 143 R HA 0.013 4.218 4.340 -0.226 0.000 0.279 143 R C 1.136 177.448 176.300 0.019 0.000 1.212 143 R CA 0.122 56.253 56.100 0.051 0.000 1.169 143 R CB 0.117 30.434 30.300 0.028 0.000 1.286 143 R HN 0.300 nan 8.270 nan 0.000 0.564 144 E N -0.623 119.592 120.200 0.026 0.000 3.155 144 E HA -0.017 4.198 4.350 -0.226 0.000 0.208 144 E C 0.912 177.525 176.600 0.022 0.000 1.060 144 E CA 0.133 56.537 56.400 0.006 0.000 1.522 144 E CB 0.062 29.765 29.700 0.005 0.000 1.433 144 E HN 0.225 nan 8.360 nan 0.000 0.709 145 Q N 0.170 120.001 119.800 0.052 0.000 1.967 145 Q HA -0.156 4.048 4.340 -0.226 0.000 0.210 145 Q C 0.851 176.930 176.000 0.133 0.000 1.005 145 Q CA 1.528 57.380 55.803 0.082 0.000 0.862 145 Q CB -0.405 28.388 28.738 0.091 0.000 0.939 145 Q HN 0.131 nan 8.270 nan 0.000 0.417 146 F N 2.331 122.282 119.950 0.002 0.000 2.636 146 F HA 0.010 4.402 4.527 -0.225 0.000 0.338 146 F C -0.820 174.978 175.800 -0.004 0.000 1.305 146 F CA 0.351 58.353 58.000 0.004 0.000 1.138 146 F CB -0.340 38.662 39.000 0.004 0.000 1.579 146 F HN -0.045 nan 8.300 nan 0.000 0.679 147 D N 3.610 123.892 120.400 -0.197 0.000 2.633 147 D HA 0.162 4.667 4.640 -0.226 0.000 0.198 147 D C -0.453 175.772 176.300 -0.124 0.000 1.273 147 D CA -0.214 53.660 54.000 -0.210 0.000 0.830 147 D CB 1.086 41.817 40.800 -0.115 0.000 1.771 147 D HN 0.477 nan 8.370 nan 0.000 0.547 251 T N 2.154 116.542 114.554 -0.277 0.000 3.113 251 T HA 0.103 4.318 4.350 -0.226 0.000 0.256 251 T C 1.454 176.077 174.700 -0.128 0.000 1.131 251 T CA 1.155 63.040 62.100 -0.359 0.000 1.074 251 T CB -0.224 68.622 68.868 -0.036 0.000 0.944 251 T HN 0.398 nan 8.240 nan 0.000 0.516 252 K N 0.754 121.122 120.400 -0.054 0.000 1.968 252 K HA -0.142 4.043 4.320 -0.226 0.000 0.222 252 K C 2.050 178.636 176.600 -0.023 0.000 1.043 252 K CA 1.844 58.123 56.287 -0.013 0.000 0.991 252 K CB -0.328 32.171 32.500 -0.002 0.000 0.744 252 K HN 0.120 nan 8.250 nan 0.000 0.445 253 E N 1.006 121.169 120.200 -0.061 0.000 2.267 253 E HA -0.185 4.029 4.350 -0.226 0.000 0.197 253 E C 1.896 178.264 176.600 -0.387 0.000 0.998 253 E CA 1.329 57.535 56.400 -0.322 0.000 0.830 253 E CB -0.042 29.264 29.700 -0.657 0.000 0.751 253 E HN 0.346 nan 8.360 nan 0.000 0.491 254 Q N -0.361 119.478 119.800 0.065 0.000 2.268 254 Q HA -0.219 3.986 4.340 -0.226 0.000 0.210 254 Q C 1.438 177.495 176.000 0.094 0.000 0.988 254 Q CA 1.474 57.464 55.803 0.311 0.000 0.883 254 Q CB -0.117 28.774 28.738 0.255 0.000 0.911 254 Q HN 0.098 nan 8.270 nan 0.000 0.430 255 E N -0.139 120.076 120.200 0.024 0.000 2.481 255 E HA -0.015 4.200 4.350 -0.226 0.000 0.198 255 E C 0.839 177.452 176.600 0.021 0.000 1.027 255 E CA 0.120 56.537 56.400 0.030 0.000 0.900 255 E CB 0.488 30.207 29.700 0.031 0.000 0.993 255 E HN 0.279 nan 8.360 nan 0.000 0.482 256 E N -0.398 119.789 120.200 -0.021 0.000 2.415 256 E HA -0.019 4.196 4.350 -0.226 0.000 0.197 256 E C 1.668 178.297 176.600 0.049 0.000 1.007 256 E CA 0.015 56.438 56.400 0.039 0.000 0.890 256 E CB 0.232 29.941 29.700 0.016 0.000 0.891 256 E HN 0.212 nan 8.360 nan 0.000 0.496 257 L N 1.922 123.115 121.223 -0.051 0.000 2.027 257 L HA -0.047 4.158 4.340 -0.226 0.000 0.206 257 L C 1.599 178.459 176.870 -0.016 0.000 1.074 257 L CA 1.549 56.350 54.840 -0.065 0.000 0.745 257 L CB -0.366 41.703 42.059 0.016 0.000 0.898 257 L HN -0.077 nan 8.230 nan 0.000 0.433 258 N N -0.115 118.607 118.700 0.036 0.000 2.520 258 N HA -0.149 4.456 4.740 -0.226 0.000 0.185 258 N C 1.092 176.655 175.510 0.088 0.000 1.068 258 N CA 0.987 54.076 53.050 0.066 0.000 0.911 258 N CB -0.206 38.331 38.487 0.084 0.000 0.961 258 N HN 0.511 nan 8.380 nan 0.000 0.446 259 D N -0.301 120.150 120.400 0.084 0.000 2.277 259 D HA 0.142 4.647 4.640 -0.226 0.000 0.209 259 D C 1.607 177.960 176.300 0.088 0.000 0.970 259 D CA 0.228 54.297 54.000 0.115 0.000 0.874 259 D CB 0.379 41.262 40.800 0.138 0.000 0.982 259 D HN 0.148 nan 8.370 nan 0.000 0.504 260 A N 0.838 123.675 122.820 0.029 0.000 1.898 260 A HA -0.068 4.117 4.320 -0.226 0.000 0.214 260 A C 2.333 179.859 177.584 -0.096 0.000 1.183 260 A CA 1.343 53.328 52.037 -0.086 0.000 0.622 260 A CB -0.610 18.069 19.000 -0.535 0.000 0.824 260 A HN 0.188 nan 8.150 nan 0.000 0.444 261 V N -1.750 118.118 119.914 -0.076 0.000 2.548 261 V HA 0.264 4.249 4.120 -0.226 0.000 0.249 261 V C 1.836 177.915 176.094 -0.026 0.000 1.055 261 V CA 1.506 63.773 62.300 -0.054 0.000 1.065 261 V CB -1.439 30.355 31.823 -0.049 0.000 0.681 261 V HN 1.274 nan 8.190 nan 0.000 0.462 262 G N 0.723 109.523 108.800 0.000 0.000 2.699 262 G HA2 -0.522 3.302 3.960 -0.226 0.000 0.347 262 G HA3 -0.522 3.302 3.960 -0.226 0.000 0.347 262 G C 0.824 175.655 174.900 -0.116 0.000 1.225 262 G CA 1.472 46.541 45.100 -0.051 0.000 0.973 262 G HN 0.918 nan 8.290 nan 0.000 0.551 263 F N 2.229 121.962 119.950 -0.361 0.000 2.202 263 F HA 0.004 4.397 4.527 -0.224 0.000 0.301 263 F C 2.971 178.503 175.800 -0.447 0.000 1.082 263 F CA 2.174 59.936 58.000 -0.396 0.000 1.313 263 F CB -0.430 38.319 39.000 -0.418 0.000 1.024 263 F HN 0.229 nan 8.300 nan 0.000 0.495 264 S N 0.499 115.900 115.700 -0.499 0.000 2.420 264 S HA -0.251 4.084 4.470 -0.226 0.000 0.237 264 S C 1.940 175.908 174.600 -1.053 0.000 1.023 264 S CA 1.397 59.167 58.200 -0.716 0.000 0.991 264 S CB -0.345 62.640 63.200 -0.358 0.000 0.792 264 S HN 0.475 nan 8.310 nan 0.000 0.488 265 R N 0.433 120.476 120.500 -0.763 0.000 2.091 265 R HA -0.092 4.112 4.340 -0.226 0.000 0.238 265 R C 2.140 178.195 176.300 -0.408 0.000 1.136 265 R CA 1.583 57.372 56.100 -0.519 0.000 0.959 265 R CB -0.749 29.508 30.300 -0.073 0.000 0.856 265 R HN 0.318 nan 8.270 nan 0.000 0.437 266 V N 1.312 120.843 119.914 -0.638 0.000 2.427 266 V HA -0.213 3.772 4.120 -0.226 0.000 0.248 266 V C 2.298 177.954 176.094 -0.730 0.000 1.051 266 V CA 1.335 63.215 62.300 -0.699 0.000 1.048 266 V CB -0.470 30.699 31.823 -1.090 0.000 0.666 266 V HN 0.202 nan 8.190 nan 0.000 0.456 267 I N -0.066 119.923 120.570 -0.970 0.000 2.179 267 I HA -0.201 3.834 4.170 -0.226 0.000 0.242 267 I C 2.535 178.507 176.117 -0.242 0.000 1.088 267 I CA 1.668 62.596 61.300 -0.619 0.000 1.357 267 I CB -1.663 35.966 38.000 -0.619 0.000 1.051 267 I HN 0.344 nan 8.210 nan 0.000 0.409 268 H N 1.199 120.105 119.070 -0.274 0.000 2.321 268 H HA -0.155 4.266 4.556 -0.225 0.000 0.295 268 H C 2.289 177.520 175.328 -0.161 0.000 1.102 268 H CA 1.720 57.678 56.048 -0.150 0.000 1.266 268 H CB -0.812 28.860 29.762 -0.151 0.000 1.363 268 H HN 0.343 nan 8.280 nan 0.000 0.492 269 A N 1.108 123.887 122.820 -0.068 0.000 1.883 269 A HA -0.144 4.041 4.320 -0.226 0.000 0.217 269 A C 2.690 180.221 177.584 -0.088 0.000 1.186 269 A CA 1.877 53.840 52.037 -0.124 0.000 0.624 269 A CB -0.838 18.092 19.000 -0.117 0.000 0.822 269 A HN 0.391 nan 8.150 nan 0.000 0.444 270 I N -0.338 120.147 120.570 -0.141 0.000 2.142 270 I HA -0.241 3.793 4.170 -0.226 0.000 0.240 270 I C 2.913 179.034 176.117 0.006 0.000 1.078 270 I CA 1.226 62.485 61.300 -0.068 0.000 1.343 270 I CB -0.985 36.952 38.000 -0.104 0.000 1.046 270 I HN 0.305 nan 8.210 nan 0.000 0.405 271 A N 1.803 124.553 122.820 -0.116 0.000 1.927 271 A HA -0.242 3.943 4.320 -0.226 0.000 0.220 271 A C 2.065 179.620 177.584 -0.048 0.000 1.185 271 A CA 2.415 54.371 52.037 -0.134 0.000 0.639 271 A CB -0.771 18.151 19.000 -0.130 0.000 0.820 271 A HN 0.538 nan 8.150 nan 0.000 0.451 272 N N -0.116 118.568 118.700 -0.026 0.000 2.395 272 N HA -0.071 4.533 4.740 -0.226 0.000 0.175 272 N C 1.828 177.343 175.510 0.009 0.000 1.029 272 N CA 1.306 54.343 53.050 -0.023 0.000 0.897 272 N CB -0.392 38.065 38.487 -0.049 0.000 0.991 272 N HN 0.640 nan 8.380 nan 0.000 0.441 273 S N 0.236 115.970 115.700 0.056 0.000 2.465 273 S HA -0.045 4.290 4.470 -0.226 0.000 0.241 273 S C 1.742 176.392 174.600 0.084 0.000 1.000 273 S CA 0.921 59.183 58.200 0.104 0.000 0.964 273 S CB -0.818 62.531 63.200 0.248 0.000 0.763 273 S HN 0.414 nan 8.310 nan 0.000 0.512 274 G N 1.047 109.886 108.800 0.066 0.000 2.225 274 G HA2 -0.352 3.472 3.960 -0.226 0.000 0.272 274 G HA3 -0.352 3.472 3.960 -0.226 0.000 0.272 274 G C 0.111 175.021 174.900 0.017 0.000 0.996 274 G CA 1.039 46.158 45.100 0.032 0.000 0.710 274 G HN 0.624 nan 8.290 nan 0.000 0.522 275 K N -1.075 119.353 120.400 0.046 0.000 2.098 275 K HA 0.630 4.815 4.320 -0.226 0.000 0.244 275 K C 0.489 177.028 176.600 -0.101 0.000 1.014 275 K CA -1.015 55.230 56.287 -0.070 0.000 0.917 275 K CB 0.855 33.238 32.500 -0.195 0.000 1.072 275 K HN 0.144 nan 8.250 nan 0.000 0.477 276 L N 1.677 122.794 121.223 -0.176 0.000 2.410 276 L HA 0.176 4.381 4.340 -0.226 0.000 0.273 276 L C -1.189 175.636 176.870 -0.075 0.000 1.152 276 L CA 0.094 54.846 54.840 -0.146 0.000 0.855 276 L CB 0.838 42.799 42.059 -0.164 0.000 1.129 276 L HN 0.225 nan 8.230 nan 0.000 0.463 277 V N 6.109 126.065 119.914 0.071 0.000 2.378 277 V HA 0.439 4.424 4.120 -0.226 0.000 0.288 277 V C -0.235 175.903 176.094 0.072 0.000 1.016 277 V CA -0.718 61.731 62.300 0.248 0.000 0.840 277 V CB 1.525 33.610 31.823 0.437 0.000 0.994 277 V HN 0.549 nan 8.190 nan 0.000 0.431 278 V N 4.031 123.997 119.914 0.087 0.000 2.472 278 V HA 0.902 4.886 4.120 -0.226 0.000 0.290 278 V C 0.725 176.848 176.094 0.049 0.000 1.037 278 V CA 0.069 62.341 62.300 -0.046 0.000 0.908 278 V CB 1.597 33.300 31.823 -0.201 0.000 0.985 278 V HN 0.991 nan 8.190 nan 0.000 0.454 279 G N 1.837 110.643 108.800 0.011 0.000 2.730 279 G HA2 0.590 4.415 3.960 -0.226 0.000 0.289 279 G HA3 0.590 4.415 3.960 -0.226 0.000 0.289 279 G C -1.785 173.149 174.900 0.056 0.000 1.341 279 G CA -0.663 44.463 45.100 0.044 0.000 0.932 279 G HN 0.776 nan 8.290 nan 0.000 0.481 280 H N 0.210 119.260 119.070 -0.033 0.000 2.708 280 H HA 0.413 4.833 4.556 -0.226 0.000 0.320 280 H C 0.500 175.782 175.328 -0.077 0.000 0.991 280 H CA -0.194 55.809 56.048 -0.075 0.000 1.243 280 H CB 0.656 30.362 29.762 -0.093 0.000 1.446 280 H HN 0.520 nan 8.280 nan 0.000 0.502 281 N N 4.594 123.009 118.700 -0.475 0.000 2.714 281 N HA -0.198 4.406 4.740 -0.226 0.000 0.253 281 N C 0.389 175.899 175.510 0.001 0.000 1.024 281 N CA 1.201 54.086 53.050 -0.275 0.000 0.726 281 N CB -0.702 37.564 38.487 -0.368 0.000 0.908 281 N HN 0.899 nan 8.380 nan 0.000 0.542 282 M N -1.750 117.874 119.600 0.039 0.000 2.431 282 M HA 0.100 4.444 4.480 -0.226 0.000 0.237 282 M C 1.581 177.955 176.300 0.124 0.000 1.130 282 M CA -0.071 55.283 55.300 0.091 0.000 1.002 282 M CB -0.017 32.610 32.600 0.045 0.000 1.524 282 M HN 0.235 nan 8.290 nan 0.000 0.482 283 L N 1.565 122.869 121.223 0.135 0.000 2.021 283 L HA -0.232 3.973 4.340 -0.226 0.000 0.215 283 L C 2.080 179.018 176.870 0.112 0.000 1.074 283 L CA 2.023 56.949 54.840 0.143 0.000 0.760 283 L CB -0.457 41.686 42.059 0.140 0.000 0.889 283 L HN 0.520 nan 8.230 nan 0.000 0.433 284 L N -0.609 120.668 121.223 0.090 0.000 2.017 284 L HA -0.248 3.957 4.340 -0.226 0.000 0.208 284 L C 2.402 179.321 176.870 0.083 0.000 1.073 284 L CA 1.482 56.307 54.840 -0.025 0.000 0.745 284 L CB -0.880 41.165 42.059 -0.023 0.000 0.894 284 L HN 0.310 nan 8.230 nan 0.000 0.432 285 D N 0.077 120.676 120.400 0.332 0.000 2.116 285 D HA -0.172 4.333 4.640 -0.226 0.000 0.193 285 D C 2.289 178.805 176.300 0.360 0.000 0.998 285 D CA 1.488 55.755 54.000 0.445 0.000 0.836 285 D CB -0.151 40.855 40.800 0.343 0.000 0.951 285 D HN 0.177 nan 8.370 nan 0.000 0.449 286 V N 1.480 121.542 119.914 0.247 0.000 2.270 286 V HA -0.263 3.721 4.120 -0.226 0.000 0.245 286 V C 2.633 178.973 176.094 0.410 0.000 1.043 286 V CA 1.363 63.834 62.300 0.286 0.000 1.014 286 V CB -0.480 31.440 31.823 0.162 0.000 0.645 286 V HN 0.171 nan 8.190 nan 0.000 0.447 287 M N -0.814 118.958 119.600 0.287 0.000 2.255 287 M HA -0.248 4.096 4.480 -0.226 0.000 0.260 287 M C 2.374 178.754 176.300 0.133 0.000 1.069 287 M CA 2.243 57.624 55.300 0.135 0.000 1.089 287 M CB -0.994 31.480 32.600 -0.209 0.000 1.269 287 M HN 0.389 nan 8.290 nan 0.000 0.434 288 H N -0.127 118.988 119.070 0.075 0.000 2.321 288 H HA -0.139 4.280 4.556 -0.228 0.000 0.295 288 H C 2.227 177.702 175.328 0.245 0.000 1.102 288 H CA 2.180 58.276 56.048 0.080 0.000 1.266 288 H CB -1.019 28.712 29.762 -0.051 0.000 1.363 288 H HN 0.434 nan 8.280 nan 0.000 0.492 289 T N 1.587 116.470 114.554 0.549 0.000 2.720 289 T HA -0.136 4.078 4.350 -0.226 0.000 0.268 289 T C 2.280 177.358 174.700 0.631 0.000 1.037 289 T CA 1.638 64.160 62.100 0.703 0.000 1.144 289 T CB -0.386 68.983 68.868 0.836 0.000 0.864 289 T HN 0.537 nan 8.240 nan 0.000 0.444 290 I N -0.748 120.158 120.570 0.560 0.000 2.406 290 I HA -0.042 3.992 4.170 -0.226 0.000 0.249 290 I C 2.407 178.776 176.117 0.419 0.000 1.122 290 I CA 1.279 62.892 61.300 0.522 0.000 1.431 290 I CB -0.521 37.770 38.000 0.484 0.000 1.087 290 I HN 0.235 nan 8.210 nan 0.000 0.424 291 H N 1.137 120.356 119.070 0.249 0.000 2.289 291 H HA -0.226 4.189 4.556 -0.234 0.000 0.296 291 H C 2.109 177.477 175.328 0.066 0.000 1.091 291 H CA 2.689 58.820 56.048 0.138 0.000 1.274 291 H CB 0.041 29.853 29.762 0.084 0.000 1.364 291 H HN 0.539 nan 8.280 nan 0.000 0.490 292 Q N -0.931 118.863 119.800 -0.009 0.000 2.172 292 Q HA -0.080 4.125 4.340 -0.226 0.000 0.200 292 Q C 1.544 177.303 176.000 -0.403 0.000 0.964 292 Q CA 1.478 57.065 55.803 -0.359 0.000 0.855 292 Q CB 0.221 28.458 28.738 -0.835 0.000 0.918 292 Q HN 0.462 nan 8.270 nan 0.000 0.444 293 F N -3.507 116.552 119.950 0.182 0.000 2.724 293 F HA 0.176 4.572 4.527 -0.217 0.000 0.306 293 F C 0.941 176.702 175.800 -0.065 0.000 1.100 293 F CA -0.203 57.844 58.000 0.079 0.000 1.255 293 F CB 0.537 39.536 39.000 -0.001 0.000 1.072 293 F HN -0.035 nan 8.300 nan 0.000 0.589 294 Y N -0.275 120.160 120.300 0.225 0.000 2.583 294 Y HA 0.321 4.735 4.550 -0.226 0.000 0.270 294 Y C 0.782 176.745 175.900 0.104 0.000 1.113 294 Y CA 0.041 58.237 58.100 0.159 0.000 1.307 294 Y CB 1.049 39.599 38.460 0.150 0.000 1.369 294 Y HN 0.053 nan 8.280 nan 0.000 0.506 295 C N -1.907 117.547 119.300 0.257 0.000 3.045 295 C HA 0.354 4.679 4.460 -0.226 0.000 0.338 295 C C -2.975 172.071 174.990 0.092 0.000 1.267 295 C CA -1.870 57.220 59.018 0.120 0.000 1.177 295 C CB 0.763 28.581 27.740 0.130 0.000 1.380 295 C HN 0.084 nan 8.230 nan 0.000 0.469 296 P HA 0.071 nan 4.420 nan 0.000 0.262 296 P C -0.327 177.099 177.300 0.210 0.000 1.151 296 P CA 0.602 63.722 63.100 0.033 0.000 0.757 296 P CB 0.116 31.835 31.700 0.031 0.000 0.754 297 L N 6.784 128.218 121.223 0.351 0.000 2.499 297 L HA 0.147 4.351 4.340 -0.226 0.000 0.273 297 L C -1.286 175.727 176.870 0.237 0.000 1.195 297 L CA -0.706 54.304 54.840 0.284 0.000 0.882 297 L CB -1.018 41.116 42.059 0.126 0.000 1.133 297 L HN 0.353 nan 8.230 nan 0.000 0.483 298 P HA 0.081 nan 4.420 nan 0.000 0.273 298 P C 0.049 177.490 177.300 0.235 0.000 1.250 298 P CA -0.380 62.848 63.100 0.213 0.000 0.793 298 P CB 0.635 32.448 31.700 0.188 0.000 1.011 299 A N 0.524 123.437 122.820 0.155 0.000 2.015 299 A HA -0.087 4.097 4.320 -0.226 0.000 0.219 299 A C 0.287 177.990 177.584 0.197 0.000 1.163 299 A CA 1.396 53.519 52.037 0.143 0.000 0.646 299 A CB -0.943 18.104 19.000 0.077 0.000 0.806 299 A HN 0.639 nan 8.150 nan 0.000 0.448 300 D N -2.275 118.209 120.400 0.139 0.000 2.342 300 D HA 0.426 4.931 4.640 -0.226 0.000 0.243 300 D C 0.588 176.785 176.300 -0.173 0.000 1.019 300 D CA -0.676 53.347 54.000 0.040 0.000 0.864 300 D CB 1.565 42.374 40.800 0.015 0.000 1.315 300 D HN -0.017 nan 8.370 nan 0.000 0.468 301 L N 2.112 123.150 121.223 -0.309 0.000 2.046 301 L HA -0.157 4.048 4.340 -0.226 0.000 0.208 301 L C 1.435 178.178 176.870 -0.212 0.000 1.077 301 L CA 1.801 56.324 54.840 -0.528 0.000 0.747 301 L CB -0.388 41.491 42.059 -0.300 0.000 0.896 301 L HN 0.367 nan 8.230 nan 0.000 0.432 302 N N -0.069 118.565 118.700 -0.109 0.000 2.036 302 N HA -0.262 4.343 4.740 -0.226 0.000 0.195 302 N C 1.691 177.172 175.510 -0.048 0.000 1.037 302 N CA 1.986 55.000 53.050 -0.060 0.000 0.855 302 N CB -0.632 37.833 38.487 -0.036 0.000 1.033 302 N HN 0.531 nan 8.380 nan 0.000 0.423 303 E N 0.016 120.199 120.200 -0.029 0.000 2.187 303 E HA -0.197 4.018 4.350 -0.226 0.000 0.199 303 E C 1.665 178.288 176.600 0.039 0.000 1.004 303 E CA 0.904 57.310 56.400 0.010 0.000 0.813 303 E CB -0.224 29.500 29.700 0.042 0.000 0.736 303 E HN 0.362 nan 8.360 nan 0.000 0.468 304 F N 1.359 121.214 119.950 -0.159 0.000 2.335 304 F HA 0.018 4.411 4.527 -0.223 0.000 0.296 304 F C 1.949 177.702 175.800 -0.078 0.000 1.091 304 F CA 0.850 58.777 58.000 -0.123 0.000 1.399 304 F CB 0.140 38.971 39.000 -0.282 0.000 1.067 304 F HN -0.221 nan 8.300 nan 0.000 0.520 305 K N 0.311 120.576 120.400 -0.226 0.000 2.026 305 K HA -0.170 4.014 4.320 -0.226 0.000 0.208 305 K C 1.997 178.459 176.600 -0.229 0.000 1.048 305 K CA 1.593 57.721 56.287 -0.264 0.000 0.929 305 K CB -0.265 32.167 32.500 -0.114 0.000 0.713 305 K HN 0.085 nan 8.250 nan 0.000 0.439 306 E N 0.768 120.883 120.200 -0.143 0.000 2.035 306 E HA -0.259 3.956 4.350 -0.226 0.000 0.204 306 E C 1.942 178.456 176.600 -0.143 0.000 1.025 306 E CA 1.535 57.869 56.400 -0.110 0.000 0.835 306 E CB -0.335 29.327 29.700 -0.063 0.000 0.764 306 E HN 0.279 nan 8.360 nan 0.000 0.457 307 M N -0.111 119.400 119.600 -0.148 0.000 2.144 307 M HA -0.247 4.098 4.480 -0.226 0.000 0.260 307 M C 2.038 178.202 176.300 -0.226 0.000 1.067 307 M CA 2.008 57.222 55.300 -0.144 0.000 1.095 307 M CB -0.072 32.515 32.600 -0.023 0.000 1.365 307 M HN 0.151 nan 8.290 nan 0.000 0.406 308 A N 0.742 123.330 122.820 -0.387 0.000 1.877 308 A HA -0.143 4.042 4.320 -0.226 0.000 0.216 308 A C 1.816 179.353 177.584 -0.078 0.000 1.186 308 A CA 1.673 53.524 52.037 -0.310 0.000 0.620 308 A CB -1.061 17.604 19.000 -0.559 0.000 0.822 308 A HN 0.759 nan 8.150 nan 0.000 0.443 309 I N -2.628 117.876 120.570 -0.109 0.000 3.646 309 I HA 0.002 4.037 4.170 -0.226 0.000 0.301 309 I C 1.099 177.177 176.117 -0.065 0.000 1.276 309 I CA 0.400 61.674 61.300 -0.044 0.000 1.254 309 I CB -0.921 37.048 38.000 -0.052 0.000 1.020 309 I HN 0.264 nan 8.210 nan 0.000 0.473 310 C N -0.252 118.973 119.300 -0.124 0.000 2.700 310 C HA 0.166 4.491 4.460 -0.226 0.000 0.297 310 C C 2.670 177.511 174.990 -0.248 0.000 1.293 310 C CA -0.118 58.801 59.018 -0.165 0.000 1.756 310 C CB -0.163 27.461 27.740 -0.193 0.000 2.210 310 C HN 0.461 nan 8.230 nan 0.000 0.553 311 V N 0.068 119.788 119.914 -0.322 0.000 2.302 311 V HA 0.024 4.008 4.120 -0.226 0.000 0.243 311 V C 0.302 176.129 176.094 -0.444 0.000 1.036 311 V CA 1.399 63.393 62.300 -0.510 0.000 1.020 311 V CB -0.538 30.911 31.823 -0.624 0.000 0.657 311 V HN 0.422 nan 8.190 nan 0.000 0.453 312 F N 0.917 120.839 119.950 -0.047 0.000 2.427 312 F HA 0.484 4.874 4.527 -0.228 0.000 0.348 312 F C -1.617 174.158 175.800 -0.043 0.000 1.125 312 F CA -2.666 55.335 58.000 0.001 0.000 0.989 312 F CB 0.969 40.001 39.000 0.053 0.000 1.165 312 F HN -0.077 nan 8.300 nan 0.000 0.442 313 P HA -0.073 nan 4.420 nan 0.000 0.222 313 P C -0.007 177.270 177.300 -0.038 0.000 1.153 313 P CA 0.933 64.039 63.100 0.010 0.000 0.798 313 P CB 0.747 32.438 31.700 -0.016 0.000 0.796 314 R N -0.248 120.235 120.500 -0.027 0.000 2.510 314 R HA 0.483 4.688 4.340 -0.226 0.000 0.294 314 R C -1.425 174.834 176.300 -0.068 0.000 1.056 314 R CA -0.780 55.219 56.100 -0.168 0.000 0.918 314 R CB 1.518 31.565 30.300 -0.423 0.000 1.187 314 R HN -0.020 nan 8.270 nan 0.000 0.437 315 L N 3.780 124.977 121.223 -0.043 0.000 2.362 315 L HA 0.619 4.824 4.340 -0.226 0.000 0.271 315 L C -0.957 175.941 176.870 0.048 0.000 1.002 315 L CA -0.785 54.038 54.840 -0.028 0.000 0.818 315 L CB 1.899 43.919 42.059 -0.065 0.000 1.298 315 L HN 0.553 nan 8.230 nan 0.000 0.420 316 L N 2.955 124.181 121.223 0.006 0.000 2.476 316 L HA 0.484 4.688 4.340 -0.226 0.000 0.269 316 L C -1.298 175.560 176.870 -0.020 0.000 0.965 316 L CA -0.331 54.536 54.840 0.046 0.000 0.845 316 L CB 1.761 43.837 42.059 0.028 0.000 1.259 316 L HN 0.521 nan 8.230 nan 0.000 0.403 317 D N 2.643 123.038 120.400 -0.008 0.000 2.317 317 D HA 0.153 4.658 4.640 -0.226 0.000 0.234 317 D C 1.131 177.394 176.300 -0.062 0.000 1.112 317 D CA 0.105 54.082 54.000 -0.038 0.000 0.840 317 D CB 1.928 42.722 40.800 -0.010 0.000 1.078 317 D HN 0.745 nan 8.370 nan 0.000 0.486 318 T N 1.806 116.336 114.554 -0.039 0.000 2.746 318 T HA -0.223 3.992 4.350 -0.226 0.000 0.267 318 T C 1.738 176.377 174.700 -0.102 0.000 1.039 318 T CA 1.075 63.173 62.100 -0.004 0.000 1.142 318 T CB -0.036 68.887 68.868 0.092 0.000 0.866 318 T HN 0.438 nan 8.240 nan 0.000 0.444 319 K N 0.418 120.635 120.400 -0.305 0.000 2.152 319 K HA -0.057 4.128 4.320 -0.226 0.000 0.206 319 K C 2.206 178.604 176.600 -0.337 0.000 1.048 319 K CA 1.059 57.021 56.287 -0.541 0.000 0.933 319 K CB -0.308 31.432 32.500 -1.266 0.000 0.721 319 K HN 0.324 nan 8.250 nan 0.000 0.447 320 L N 1.100 122.230 121.223 -0.154 0.000 2.109 320 L HA -0.035 4.170 4.340 -0.226 0.000 0.207 320 L C 2.241 178.994 176.870 -0.194 0.000 1.086 320 L CA 1.463 56.312 54.840 0.015 0.000 0.760 320 L CB -0.425 41.637 42.059 0.006 0.000 0.910 320 L HN 0.300 nan 8.230 nan 0.000 0.437 321 M N -0.429 119.000 119.600 -0.286 0.000 2.065 321 M HA -0.186 4.159 4.480 -0.226 0.000 0.259 321 M C 2.132 178.381 176.300 -0.084 0.000 1.071 321 M CA 2.317 57.482 55.300 -0.224 0.000 1.109 321 M CB -0.316 32.279 32.600 -0.008 0.000 1.313 321 M HN 0.268 nan 8.290 nan 0.000 0.408 322 A N -0.313 122.409 122.820 -0.163 0.000 2.131 322 A HA -0.127 4.058 4.320 -0.226 0.000 0.220 322 A C 1.842 179.503 177.584 0.129 0.000 1.158 322 A CA 1.774 53.765 52.037 -0.077 0.000 0.665 322 A CB -0.976 17.971 19.000 -0.088 0.000 0.795 322 A HN 0.738 nan 8.150 nan 0.000 0.460 323 S N -0.915 114.862 115.700 0.129 0.000 2.588 323 S HA 0.359 4.693 4.470 -0.226 0.000 0.245 323 S C 0.249 174.987 174.600 0.230 0.000 1.021 323 S CA 0.230 58.553 58.200 0.205 0.000 1.006 323 S CB -0.653 62.689 63.200 0.237 0.000 0.830 323 S HN 0.644 nan 8.310 nan 0.000 0.468 324 T N -1.317 113.421 114.554 0.306 0.000 2.896 324 T HA 0.609 4.824 4.350 -0.226 0.000 0.297 324 T C -1.137 173.796 174.700 0.388 0.000 1.108 324 T CA -1.033 61.263 62.100 0.327 0.000 1.004 324 T CB 1.005 70.058 68.868 0.308 0.000 1.159 324 T HN 0.097 nan 8.240 nan 0.000 0.499 325 Q N 1.821 121.770 119.800 0.248 0.000 2.315 325 Q HA 0.252 4.456 4.340 -0.226 0.000 0.289 325 Q C -1.852 174.191 176.000 0.071 0.000 1.044 325 Q CA -1.379 54.501 55.803 0.128 0.000 0.920 325 Q CB -0.201 28.585 28.738 0.080 0.000 1.214 325 Q HN 0.456 nan 8.270 nan 0.000 0.392 326 P HA 0.025 nan 4.420 nan 0.000 0.251 326 P C 0.005 177.230 177.300 -0.125 0.000 1.223 326 P CA 0.493 63.490 63.100 -0.171 0.000 0.796 326 P CB 0.227 31.823 31.700 -0.174 0.000 1.068 327 F N 1.117 121.215 119.950 0.247 0.000 2.216 327 F HA -0.070 4.322 4.527 -0.225 0.000 0.300 327 F C 2.461 178.366 175.800 0.176 0.000 1.085 327 F CA 1.025 59.158 58.000 0.222 0.000 1.326 327 F CB -0.875 38.257 39.000 0.220 0.000 1.027 327 F HN -0.135 nan 8.300 nan 0.000 0.497 328 K N 0.649 121.240 120.400 0.317 0.000 2.127 328 K HA -0.256 3.929 4.320 -0.226 0.000 0.208 328 K C 1.011 177.726 176.600 0.191 0.000 1.047 328 K CA 2.302 58.739 56.287 0.249 0.000 0.927 328 K CB -0.198 32.423 32.500 0.202 0.000 0.716 328 K HN 0.233 nan 8.250 nan 0.000 0.450 329 D N -0.312 120.156 120.400 0.113 0.000 2.301 329 D HA -0.011 4.494 4.640 -0.226 0.000 0.206 329 D C 1.546 177.889 176.300 0.071 0.000 0.979 329 D CA 0.610 54.632 54.000 0.037 0.000 0.874 329 D CB 0.206 40.993 40.800 -0.022 0.000 0.968 329 D HN 0.232 nan 8.370 nan 0.000 0.510 330 I N 0.078 120.715 120.570 0.111 0.000 3.427 330 I HA 0.151 4.186 4.170 -0.226 0.000 0.288 330 I C 0.452 176.684 176.117 0.192 0.000 1.249 330 I CA 0.415 61.785 61.300 0.117 0.000 1.421 330 I CB -0.003 38.033 38.000 0.060 0.000 1.086 330 I HN -0.103 nan 8.210 nan 0.000 0.448 331 I N 1.435 122.139 120.570 0.225 0.000 2.465 331 I HA 0.269 4.303 4.170 -0.226 0.000 0.291 331 I C 0.713 176.955 176.117 0.209 0.000 1.014 331 I CA -0.155 61.266 61.300 0.201 0.000 1.093 331 I CB 1.765 39.877 38.000 0.186 0.000 1.267 331 I HN -0.093 nan 8.210 nan 0.000 0.431 332 N N 3.137 121.944 118.700 0.178 0.000 2.210 332 N HA 0.099 4.703 4.740 -0.226 0.000 0.203 332 N C -0.371 175.241 175.510 0.170 0.000 1.175 332 N CA 0.077 53.248 53.050 0.202 0.000 0.894 332 N CB 0.482 39.092 38.487 0.204 0.000 1.041 332 N HN 0.576 nan 8.380 nan 0.000 0.506 333 N N -0.172 118.594 118.700 0.111 0.000 2.352 333 N HA 0.170 4.775 4.740 -0.226 0.000 0.291 333 N C -0.129 175.405 175.510 0.041 0.000 1.040 333 N CA -0.289 52.798 53.050 0.062 0.000 0.864 333 N CB 1.299 39.789 38.487 0.005 0.000 1.440 333 N HN -0.107 nan 8.380 nan 0.000 0.483 334 T N -0.656 113.921 114.554 0.038 0.000 3.215 334 T HA 0.284 4.499 4.350 -0.226 0.000 0.271 334 T C -0.063 174.665 174.700 0.048 0.000 1.012 334 T CA -0.451 61.667 62.100 0.030 0.000 0.899 334 T CB -0.389 68.486 68.868 0.011 0.000 1.089 334 T HN 0.271 nan 8.240 nan 0.000 0.552 335 S N 2.054 117.751 115.700 -0.006 0.000 2.558 335 S HA 0.148 4.483 4.470 -0.226 0.000 0.288 335 S C 1.341 175.860 174.600 -0.136 0.000 1.318 335 S CA -0.628 57.553 58.200 -0.031 0.000 1.056 335 S CB 0.680 63.838 63.200 -0.070 0.000 0.853 335 S HN 0.411 nan 8.310 nan 0.000 0.505 336 L N 4.518 125.533 121.223 -0.346 0.000 1.990 336 L HA -0.169 4.036 4.340 -0.226 0.000 0.213 336 L C 2.347 179.061 176.870 -0.259 0.000 1.072 336 L CA 2.544 57.023 54.840 -0.602 0.000 0.755 336 L CB -1.476 40.148 42.059 -0.725 0.000 0.889 336 L HN 0.821 nan 8.230 nan 0.000 0.432 337 A N -0.959 121.783 122.820 -0.130 0.000 1.892 337 A HA -0.221 3.964 4.320 -0.226 0.000 0.218 337 A C 2.180 179.738 177.584 -0.044 0.000 1.188 337 A CA 1.934 53.955 52.037 -0.026 0.000 0.631 337 A CB -0.644 18.387 19.000 0.051 0.000 0.822 337 A HN 0.571 nan 8.150 nan 0.000 0.447 338 E N -0.734 119.433 120.200 -0.055 0.000 2.107 338 E HA -0.116 4.099 4.350 -0.226 0.000 0.191 338 E C 1.975 178.538 176.600 -0.062 0.000 0.982 338 E CA 0.889 57.263 56.400 -0.043 0.000 0.809 338 E CB -0.470 29.210 29.700 -0.033 0.000 0.756 338 E HN 0.494 nan 8.360 nan 0.000 0.459 339 L N 1.950 123.115 121.223 -0.096 0.000 2.079 339 L HA -0.166 4.039 4.340 -0.226 0.000 0.210 339 L C 2.283 179.059 176.870 -0.156 0.000 1.081 339 L CA 1.829 56.594 54.840 -0.126 0.000 0.752 339 L CB -0.415 41.558 42.059 -0.144 0.000 0.896 339 L HN 0.107 nan 8.230 nan 0.000 0.433 340 E N -0.614 119.498 120.200 -0.147 0.000 2.110 340 E HA -0.290 3.925 4.350 -0.226 0.000 0.193 340 E C 2.016 178.557 176.600 -0.098 0.000 0.988 340 E CA 1.247 57.564 56.400 -0.138 0.000 0.804 340 E CB 0.129 29.758 29.700 -0.118 0.000 0.745 340 E HN 0.350 nan 8.360 nan 0.000 0.458 341 K N 0.658 121.020 120.400 -0.064 0.000 2.001 341 K HA -0.129 4.055 4.320 -0.226 0.000 0.208 341 K C 2.207 178.789 176.600 -0.029 0.000 1.048 341 K CA 1.486 57.755 56.287 -0.030 0.000 0.932 341 K CB -0.335 32.159 32.500 -0.011 0.000 0.715 341 K HN -0.055 nan 8.250 nan 0.000 0.437 342 R N 0.532 121.004 120.500 -0.046 0.000 2.120 342 R HA 0.042 4.247 4.340 -0.226 0.000 0.234 342 R C 1.400 177.659 176.300 -0.070 0.000 1.123 342 R CA 1.199 57.288 56.100 -0.018 0.000 0.975 342 R CB -0.311 29.980 30.300 -0.016 0.000 0.866 342 R HN 0.161 nan 8.270 nan 0.000 0.446 343 L N -0.040 121.037 121.223 -0.243 0.000 2.627 343 L HA 0.122 4.327 4.340 -0.226 0.000 0.233 343 L C 1.837 178.639 176.870 -0.112 0.000 1.144 343 L CA 0.465 55.036 54.840 -0.449 0.000 0.892 343 L CB -0.057 41.676 42.059 -0.543 0.000 1.039 343 L HN 0.140 nan 8.230 nan 0.000 0.442 344 K N -0.505 119.887 120.400 -0.014 0.000 2.284 344 K HA 0.050 4.234 4.320 -0.226 0.000 0.198 344 K C 0.427 177.085 176.600 0.097 0.000 1.048 344 K CA 0.266 56.576 56.287 0.039 0.000 0.987 344 K CB 0.611 33.122 32.500 0.019 0.000 0.800 344 K HN 0.133 nan 8.250 nan 0.000 0.486 345 E N 1.000 121.279 120.200 0.131 0.000 2.250 345 E HA 0.063 4.277 4.350 -0.226 0.000 0.265 345 E C -0.165 176.540 176.600 0.175 0.000 1.033 345 E CA -0.352 56.126 56.400 0.130 0.000 0.888 345 E CB 0.839 30.599 29.700 0.100 0.000 1.151 345 E HN 0.157 nan 8.360 nan 0.000 0.412 346 T N -1.041 113.557 114.554 0.074 0.000 2.908 346 T HA 0.067 4.282 4.350 -0.226 0.000 0.325 346 T C -1.680 172.937 174.700 -0.138 0.000 1.092 346 T CA -0.990 61.098 62.100 -0.019 0.000 1.125 346 T CB 0.143 68.994 68.868 -0.028 0.000 1.016 346 T HN 0.245 nan 8.240 nan 0.000 0.550 347 P HA 0.258 nan 4.420 nan 0.000 0.253 347 P C -0.638 176.357 177.300 -0.509 0.000 1.508 347 P CA -0.274 62.571 63.100 -0.424 0.000 0.883 347 P CB -0.420 31.014 31.700 -0.443 0.000 1.519 348 F N 0.316 120.241 119.950 -0.042 0.000 2.450 348 F HA 0.643 5.035 4.527 -0.225 0.000 0.361 348 F C 0.500 176.321 175.800 0.035 0.000 1.092 348 F CA -0.626 57.376 58.000 0.005 0.000 1.105 348 F CB 0.680 39.659 39.000 -0.035 0.000 1.458 348 F HN -0.232 nan 8.300 nan 0.000 0.496 349 D N 0.075 120.638 120.400 0.271 0.000 2.614 349 D HA 0.260 4.765 4.640 -0.226 0.000 0.203 349 D C -3.055 173.322 176.300 0.128 0.000 1.312 349 D CA -1.398 52.697 54.000 0.159 0.000 0.889 349 D CB 1.503 42.387 40.800 0.141 0.000 1.615 349 D HN -0.009 nan 8.370 nan 0.000 0.567 350 P HA 0.365 nan 4.420 nan 0.000 0.287 350 P C -2.431 174.915 177.300 0.076 0.000 1.281 350 P CA -1.256 61.879 63.100 0.059 0.000 0.781 350 P CB 0.379 32.104 31.700 0.041 0.000 0.903 351 P HA 0.054 nan 4.420 nan 0.000 0.269 351 P C -0.194 177.188 177.300 0.136 0.000 1.209 351 P CA -0.096 63.085 63.100 0.136 0.000 0.776 351 P CB 0.536 32.349 31.700 0.187 0.000 0.876 352 K N 2.019 122.501 120.400 0.137 0.000 2.349 352 K HA 0.282 4.467 4.320 -0.226 0.000 0.288 352 K C -0.529 176.168 176.600 0.163 0.000 1.058 352 K CA -0.622 55.737 56.287 0.120 0.000 0.953 352 K CB 0.692 33.237 32.500 0.075 0.000 0.997 352 K HN 0.274 nan 8.250 nan 0.000 0.477 353 V N 1.966 121.987 119.914 0.179 0.000 2.495 353 V HA 0.350 4.334 4.120 -0.226 0.000 0.298 353 V C -0.944 175.250 176.094 0.166 0.000 1.031 353 V CA -0.651 61.789 62.300 0.233 0.000 0.871 353 V CB 1.449 33.472 31.823 0.332 0.000 0.988 353 V HN 0.967 nan 8.190 nan 0.000 0.432 354 E N 3.826 124.097 120.200 0.118 0.000 2.199 354 E HA 0.487 4.701 4.350 -0.226 0.000 0.269 354 E C -0.754 175.844 176.600 -0.003 0.000 0.899 354 E CA -0.593 55.835 56.400 0.047 0.000 0.772 354 E CB 2.020 31.729 29.700 0.016 0.000 1.155 354 E HN 0.736 nan 8.360 nan 0.000 0.408 355 S N 1.858 117.531 115.700 -0.045 0.000 2.510 355 S HA 0.278 4.613 4.470 -0.226 0.000 0.279 355 S C -0.115 174.416 174.600 -0.115 0.000 1.284 355 S CA -0.449 57.678 58.200 -0.120 0.000 1.059 355 S CB 0.850 63.975 63.200 -0.126 0.000 0.901 355 S HN 0.593 nan 8.310 nan 0.000 0.491 356 A N 3.218 125.910 122.820 -0.213 0.000 2.555 356 A HA 0.143 4.328 4.320 -0.226 0.000 0.233 356 A C 0.445 178.014 177.584 -0.025 0.000 1.060 356 A CA -0.177 51.753 52.037 -0.179 0.000 0.759 356 A CB -0.037 18.732 19.000 -0.386 0.000 0.995 356 A HN 0.805 nan 8.150 nan 0.000 0.506 357 E N 0.754 120.970 120.200 0.027 0.000 2.465 357 E HA 0.362 4.577 4.350 -0.226 0.000 0.260 357 E C 1.221 177.917 176.600 0.160 0.000 0.980 357 E CA 1.487 57.926 56.400 0.065 0.000 0.927 357 E CB -0.031 29.694 29.700 0.042 0.000 0.934 357 E HN 1.694 nan 8.360 nan 0.000 0.459 358 G N 3.040 111.905 108.800 0.109 0.000 2.175 358 G HA2 -0.259 3.565 3.960 -0.226 0.000 0.244 358 G HA3 -0.259 3.565 3.960 -0.226 0.000 0.244 358 G C -0.188 174.703 174.900 -0.016 0.000 0.982 358 G CA 0.057 45.188 45.100 0.051 0.000 0.641 358 G HN 0.373 nan 8.290 nan 0.000 0.527 359 F N 1.417 121.278 119.950 -0.149 0.000 2.432 359 F HA 0.649 5.040 4.527 -0.226 0.000 0.329 359 F C -1.785 173.876 175.800 -0.233 0.000 1.076 359 F CA -2.626 55.243 58.000 -0.219 0.000 1.018 359 F CB 1.302 40.134 39.000 -0.280 0.000 1.201 359 F HN -0.159 nan 8.300 nan 0.000 0.489 360 P HA 0.308 nan 4.420 nan 0.000 0.280 360 P C -0.991 176.123 177.300 -0.310 0.000 1.244 360 P CA -0.500 62.475 63.100 -0.209 0.000 0.784 360 P CB 1.006 32.554 31.700 -0.254 0.000 0.913 361 S N 1.770 117.304 115.700 -0.278 0.000 2.666 361 S HA 0.355 4.690 4.470 -0.226 0.000 0.279 361 S C 0.284 174.656 174.600 -0.380 0.000 1.149 361 S CA -0.217 57.786 58.200 -0.328 0.000 1.020 361 S CB 0.272 63.377 63.200 -0.159 0.000 1.127 361 S HN 0.327 nan 8.310 nan 0.000 0.537 362 Y N 0.581 120.802 120.300 -0.133 0.000 2.259 362 Y HA 0.225 4.639 4.550 -0.226 0.000 0.285 362 Y C 0.601 176.495 175.900 -0.010 0.000 1.130 362 Y CA 0.545 58.616 58.100 -0.048 0.000 1.144 362 Y CB -0.596 37.894 38.460 0.050 0.000 1.093 362 Y HN 0.759 nan 8.280 nan 0.000 0.507 369 L N 2.530 123.490 121.223 -0.438 0.000 2.483 369 L HA 0.231 4.435 4.340 -0.226 0.000 0.276 369 L C 0.656 177.265 176.870 -0.435 0.000 1.213 369 L CA 0.543 55.152 54.840 -0.385 0.000 0.843 369 L CB -0.684 41.248 42.059 -0.211 0.000 1.107 369 L HN 0.537 nan 8.230 nan 0.000 0.487 370 H N 3.214 122.225 119.070 -0.098 0.000 2.955 370 H HA 0.186 4.607 4.556 -0.226 0.000 0.290 370 H C 0.399 175.769 175.328 0.070 0.000 1.047 370 H CA 0.007 56.072 56.048 0.028 0.000 1.484 370 H CB 0.563 30.414 29.762 0.149 0.000 1.501 370 H HN 0.566 nan 8.280 nan 0.000 0.521 371 E N 1.253 121.583 120.200 0.217 0.000 2.378 371 E HA 0.593 4.808 4.350 -0.226 0.000 0.265 371 E C 0.033 176.752 176.600 0.199 0.000 0.932 371 E CA -1.051 55.473 56.400 0.206 0.000 0.795 371 E CB 1.446 31.236 29.700 0.151 0.000 1.296 371 E HN 0.319 nan 8.360 nan 0.000 0.438 372 A N 1.421 124.322 122.820 0.135 0.000 1.877 372 A HA -0.074 4.110 4.320 -0.226 0.000 0.216 372 A C 1.939 179.594 177.584 0.119 0.000 1.186 372 A CA 2.192 54.274 52.037 0.075 0.000 0.620 372 A CB -1.562 17.452 19.000 0.023 0.000 0.822 372 A HN 0.758 nan 8.150 nan 0.000 0.443 373 G N -1.305 107.598 108.800 0.173 0.000 2.639 373 G HA2 -0.346 3.478 3.960 -0.226 0.000 0.216 373 G HA3 -0.346 3.478 3.960 -0.226 0.000 0.216 373 G C 1.459 176.548 174.900 0.315 0.000 1.267 373 G CA 1.426 46.674 45.100 0.247 0.000 0.801 373 G HN 0.548 nan 8.290 nan 0.000 0.592 374 Y N 2.052 122.476 120.300 0.207 0.000 2.108 374 Y HA -0.312 4.102 4.550 -0.226 0.000 0.274 374 Y C 2.543 178.477 175.900 0.057 0.000 1.229 374 Y CA 2.669 60.707 58.100 -0.103 0.000 1.129 374 Y CB -0.458 37.748 38.460 -0.424 0.000 0.946 374 Y HN 0.317 nan 8.280 nan 0.000 0.509 375 D N -0.556 119.916 120.400 0.121 0.000 2.144 375 D HA -0.104 4.400 4.640 -0.226 0.000 0.200 375 D C 2.265 178.574 176.300 0.015 0.000 0.978 375 D CA 1.338 55.356 54.000 0.031 0.000 0.833 375 D CB -0.571 40.282 40.800 0.088 0.000 0.961 375 D HN 0.489 nan 8.370 nan 0.000 0.470 376 A N 0.195 123.075 122.820 0.099 0.000 1.845 376 A HA -0.222 3.963 4.320 -0.226 0.000 0.215 376 A C 2.163 179.882 177.584 0.225 0.000 1.195 376 A CA 1.526 53.659 52.037 0.159 0.000 0.616 376 A CB -1.407 17.706 19.000 0.189 0.000 0.832 376 A HN 0.393 nan 8.150 nan 0.000 0.443 377 Y N 0.723 121.091 120.300 0.113 0.000 2.096 377 Y HA -0.313 4.101 4.550 -0.226 0.000 0.278 377 Y C 2.028 177.995 175.900 0.113 0.000 1.192 377 Y CA 2.126 60.309 58.100 0.139 0.000 1.143 377 Y CB -0.122 38.389 38.460 0.085 0.000 0.963 377 Y HN 0.278 nan 8.280 nan 0.000 0.505 378 I N -0.260 120.116 120.570 -0.324 0.000 2.163 378 I HA -0.285 3.750 4.170 -0.226 0.000 0.240 378 I C 2.309 178.291 176.117 -0.225 0.000 1.081 378 I CA 1.994 63.043 61.300 -0.419 0.000 1.353 378 I CB -1.695 36.057 38.000 -0.412 0.000 1.054 378 I HN 0.273 nan 8.210 nan 0.000 0.407 379 T N 1.141 115.632 114.554 -0.105 0.000 2.653 379 T HA -0.189 4.026 4.350 -0.226 0.000 0.268 379 T C 1.906 176.615 174.700 0.014 0.000 1.035 379 T CA 1.790 63.870 62.100 -0.034 0.000 1.154 379 T CB -0.825 68.072 68.868 0.048 0.000 0.862 379 T HN 0.581 nan 8.240 nan 0.000 0.441 380 G N 1.043 109.910 108.800 0.112 0.000 2.418 380 G HA2 -0.126 3.699 3.960 -0.226 0.000 0.217 380 G HA3 -0.126 3.699 3.960 -0.226 0.000 0.217 380 G C 1.518 176.271 174.900 -0.245 0.000 1.158 380 G CA 0.507 45.634 45.100 0.044 0.000 0.771 380 G HN 0.456 nan 8.290 nan 0.000 0.545 381 L N 0.039 121.116 121.223 -0.243 0.000 2.042 381 L HA -0.152 4.052 4.340 -0.226 0.000 0.210 381 L C 3.091 179.830 176.870 -0.218 0.000 1.076 381 L CA 0.854 55.533 54.840 -0.268 0.000 0.749 381 L CB -0.602 41.271 42.059 -0.310 0.000 0.893 381 L HN 0.259 nan 8.230 nan 0.000 0.432 382 C N -0.572 118.614 119.300 -0.189 0.000 2.413 382 C HA -0.249 4.076 4.460 -0.226 0.000 0.277 382 C C 2.734 177.616 174.990 -0.180 0.000 1.228 382 C CA 0.875 59.779 59.018 -0.191 0.000 1.731 382 C CB -0.925 26.716 27.740 -0.165 0.000 2.042 382 C HN 0.587 nan 8.230 nan 0.000 0.468 383 F N 1.720 121.508 119.950 -0.271 0.000 2.126 383 F HA -0.151 4.241 4.527 -0.225 0.000 0.299 383 F C 1.991 177.612 175.800 -0.300 0.000 1.096 383 F CA 1.706 59.525 58.000 -0.301 0.000 1.255 383 F CB -0.524 38.243 39.000 -0.389 0.000 0.997 383 F HN 0.202 nan 8.300 nan 0.000 0.479 384 I N -0.822 119.469 120.570 -0.465 0.000 2.202 384 I HA -0.289 3.745 4.170 -0.226 0.000 0.242 384 I C 2.696 178.636 176.117 -0.296 0.000 1.091 384 I CA 1.424 62.441 61.300 -0.472 0.000 1.368 384 I CB -0.973 36.830 38.000 -0.328 0.000 1.058 384 I HN 0.100 nan 8.210 nan 0.000 0.410 385 S N 0.393 115.967 115.700 -0.209 0.000 2.370 385 S HA -0.174 4.160 4.470 -0.226 0.000 0.226 385 S C 2.073 176.658 174.600 -0.026 0.000 1.033 385 S CA 1.587 59.730 58.200 -0.095 0.000 1.011 385 S CB -0.188 62.920 63.200 -0.153 0.000 0.852 385 S HN 0.305 nan 8.310 nan 0.000 0.457 386 M N 0.286 119.779 119.600 -0.178 0.000 2.319 386 M HA -0.016 4.328 4.480 -0.226 0.000 0.265 386 M C 2.224 178.555 176.300 0.051 0.000 1.068 386 M CA 1.006 56.260 55.300 -0.076 0.000 1.118 386 M CB -0.296 31.958 32.600 -0.577 0.000 1.395 386 M HN 0.405 nan 8.290 nan 0.000 0.435 387 A N 0.920 123.578 122.820 -0.271 0.000 1.855 387 A HA -0.150 4.035 4.320 -0.226 0.000 0.215 387 A C 1.808 179.348 177.584 -0.074 0.000 1.191 387 A CA 1.705 53.572 52.037 -0.283 0.000 0.613 387 A CB -0.727 17.901 19.000 -0.620 0.000 0.829 387 A HN 0.405 nan 8.150 nan 0.000 0.442 388 N N -0.970 117.708 118.700 -0.035 0.000 2.061 388 N HA -0.224 4.380 4.740 -0.226 0.000 0.193 388 N C 1.566 177.147 175.510 0.118 0.000 1.030 388 N CA 1.898 54.976 53.050 0.046 0.000 0.856 388 N CB -0.828 37.711 38.487 0.086 0.000 1.023 388 N HN 0.635 nan 8.380 nan 0.000 0.424 389 Y N 1.217 121.599 120.300 0.136 0.000 2.114 389 Y HA -0.181 4.233 4.550 -0.226 0.000 0.282 389 Y C 2.220 178.160 175.900 0.067 0.000 1.165 389 Y CA 1.186 59.383 58.100 0.161 0.000 1.148 389 Y CB -0.719 37.985 38.460 0.408 0.000 0.972 389 Y HN -0.015 nan 8.280 nan 0.000 0.504 390 L N 0.422 121.659 121.223 0.023 0.000 2.089 390 L HA -0.111 4.094 4.340 -0.226 0.000 0.213 390 L C 1.696 178.422 176.870 -0.240 0.000 1.079 390 L CA 2.009 56.753 54.840 -0.160 0.000 0.758 390 L CB -1.247 40.810 42.059 -0.002 0.000 0.891 390 L HN 0.359 nan 8.230 nan 0.000 0.433 391 G N -0.722 107.980 108.800 -0.164 0.000 3.064 391 G HA2 0.421 4.246 3.960 -0.226 0.000 0.286 391 G HA3 0.421 4.246 3.960 -0.226 0.000 0.286 391 G C -0.285 174.516 174.900 -0.165 0.000 0.834 391 G CA 0.054 45.066 45.100 -0.146 0.000 1.856 391 G HN 0.264 nan 8.290 nan 0.000 0.559 403 A N 0.943 123.768 122.820 0.009 0.000 2.543 403 A HA 0.585 4.770 4.320 -0.226 0.000 0.279 403 A C 0.330 178.027 177.584 0.189 0.000 0.917 403 A CA 0.330 52.441 52.037 0.123 0.000 1.036 403 A CB 0.011 19.161 19.000 0.250 0.000 1.227 403 A HN 0.698 nan 8.150 nan 0.000 0.503 404 R N -0.776 119.813 120.500 0.148 0.000 2.467 404 R HA 0.144 4.349 4.340 -0.226 0.000 0.253 404 R C 0.562 176.955 176.300 0.156 0.000 0.910 404 R CA 1.066 57.261 56.100 0.160 0.000 1.167 404 R CB -0.809 29.558 30.300 0.113 0.000 1.748 404 R HN 0.409 nan 8.270 nan 0.000 0.465 405 S N 0.639 116.396 115.700 0.096 0.000 2.587 405 S HA -0.057 4.277 4.470 -0.226 0.000 0.257 405 S C 0.536 175.152 174.600 0.027 0.000 1.397 405 S CA 0.498 58.718 58.200 0.034 0.000 0.983 405 S CB 0.543 63.728 63.200 -0.024 0.000 0.885 405 S HN 0.358 nan 8.310 nan 0.000 0.556 406 K N 1.144 121.529 120.400 -0.026 0.000 2.334 406 K HA 0.247 4.432 4.320 -0.226 0.000 0.195 406 K C 1.970 178.486 176.600 -0.140 0.000 1.045 406 K CA 0.479 56.732 56.287 -0.057 0.000 1.004 406 K CB -0.629 31.847 32.500 -0.040 0.000 0.837 406 K HN 0.586 nan 8.250 nan 0.000 0.510 407 L N 1.334 122.469 121.223 -0.147 0.000 2.131 407 L HA -0.105 4.100 4.340 -0.226 0.000 0.210 407 L C 2.221 178.895 176.870 -0.326 0.000 1.092 407 L CA 1.179 55.899 54.840 -0.201 0.000 0.759 407 L CB -0.405 41.553 42.059 -0.169 0.000 0.903 407 L HN 0.145 nan 8.230 nan 0.000 0.435 408 I N -4.677 115.687 120.570 -0.344 0.000 3.645 408 I HA -0.014 4.021 4.170 -0.226 0.000 0.300 408 I C 2.113 177.731 176.117 -0.831 0.000 1.260 408 I CA 0.410 61.413 61.300 -0.496 0.000 1.365 408 I CB -0.308 37.573 38.000 -0.198 0.000 1.077 408 I HN 0.110 nan 8.210 nan 0.000 0.439 409 E N 2.665 122.358 120.200 -0.845 0.000 2.095 409 E HA -0.228 3.987 4.350 -0.226 0.000 0.212 409 E C -0.545 175.636 176.600 -0.698 0.000 1.044 409 E CA 2.778 58.550 56.400 -1.047 0.000 0.857 409 E CB -1.041 28.463 29.700 -0.327 0.000 0.764 409 E HN 0.432 nan 8.360 nan 0.000 0.462 410 P HA -0.182 nan 4.420 nan 0.000 0.224 410 P C 0.558 177.930 177.300 0.121 0.000 1.142 410 P CA 1.371 64.408 63.100 -0.105 0.000 0.778 410 P CB -0.266 31.405 31.700 -0.047 0.000 0.764 411 F N -2.032 117.741 119.950 -0.295 0.000 2.776 411 F HA 0.156 4.548 4.527 -0.225 0.000 0.300 411 F C 1.241 177.006 175.800 -0.058 0.000 1.116 411 F CA -0.622 57.281 58.000 -0.163 0.000 1.375 411 F CB -0.084 38.861 39.000 -0.092 0.000 1.109 411 F HN -0.233 nan 8.300 nan 0.000 0.585 412 F N 2.032 122.052 119.950 0.116 0.000 2.495 412 F HA 0.050 4.441 4.527 -0.226 0.000 0.365 412 F C 0.675 176.456 175.800 -0.032 0.000 1.090 412 F CA -0.568 57.449 58.000 0.029 0.000 1.235 412 F CB 0.242 39.251 39.000 0.016 0.000 1.119 412 F HN 0.080 nan 8.300 nan 0.000 0.562 413 N N 2.132 120.932 118.700 0.167 0.000 2.716 413 N HA -0.217 4.388 4.740 -0.226 0.000 0.250 413 N C -1.114 174.376 175.510 -0.034 0.000 1.033 413 N CA 0.772 53.846 53.050 0.039 0.000 0.727 413 N CB -1.040 37.463 38.487 0.026 0.000 0.950 413 N HN 0.500 nan 8.380 nan 0.000 0.541 414 K N 0.626 120.982 120.400 -0.074 0.000 2.483 414 K HA 0.414 4.599 4.320 -0.226 0.000 0.256 414 K C 0.282 176.856 176.600 -0.044 0.000 0.961 414 K CA -0.500 55.674 56.287 -0.188 0.000 0.873 414 K CB 1.884 34.071 32.500 -0.521 0.000 1.107 414 K HN 0.086 nan 8.250 nan 0.000 0.432 415 L N 2.675 123.917 121.223 0.032 0.000 2.343 415 L HA 0.402 4.606 4.340 -0.226 0.000 0.275 415 L C 0.377 177.330 176.870 0.137 0.000 1.056 415 L CA -1.014 53.877 54.840 0.085 0.000 0.804 415 L CB 0.508 42.624 42.059 0.095 0.000 1.203 415 L HN 0.441 nan 8.230 nan 0.000 0.440 416 F N 2.573 122.528 119.950 0.009 0.000 2.496 416 F HA 0.232 4.623 4.527 -0.227 0.000 0.344 416 F C -0.328 175.497 175.800 0.043 0.000 1.155 416 F CA 0.157 58.163 58.000 0.010 0.000 1.302 416 F CB 0.554 39.521 39.000 -0.055 0.000 1.159 416 F HN 0.119 nan 8.300 nan 0.000 0.595 417 L N 5.797 126.434 121.223 -0.977 0.000 2.365 417 L HA 0.469 4.674 4.340 -0.226 0.000 0.273 417 L C -0.633 175.923 176.870 -0.523 0.000 1.000 417 L CA -0.802 53.733 54.840 -0.508 0.000 0.819 417 L CB 1.643 43.515 42.059 -0.312 0.000 1.284 417 L HN 0.691 nan 8.230 nan 0.000 0.418 418 M N 2.933 122.501 119.600 -0.053 0.000 2.478 418 M HA 0.437 4.782 4.480 -0.226 0.000 0.327 418 M C 0.281 176.649 176.300 0.113 0.000 1.187 418 M CA -0.496 54.875 55.300 0.119 0.000 1.022 418 M CB 1.012 33.734 32.600 0.204 0.000 1.629 418 M HN 0.447 nan 8.290 nan 0.000 0.461 419 R N 0.560 121.171 120.500 0.185 0.000 3.188 419 R HA -0.132 4.072 4.340 -0.226 0.000 0.247 419 R C -1.449 175.037 176.300 0.309 0.000 0.918 419 R CA 0.077 56.320 56.100 0.239 0.000 0.629 419 R CB -1.341 29.065 30.300 0.177 0.000 1.087 419 R HN 0.441 nan 8.270 nan 0.000 0.462 420 V N 0.763 120.836 119.914 0.266 0.000 2.971 420 V HA 0.327 4.312 4.120 -0.226 0.000 0.309 420 V C 1.070 177.089 176.094 -0.124 0.000 1.130 420 V CA -1.036 61.314 62.300 0.084 0.000 0.964 420 V CB 2.077 33.904 31.823 0.007 0.000 1.029 420 V HN 0.205 nan 8.190 nan 0.000 0.427 421 M N 2.196 121.560 119.600 -0.392 0.000 2.334 421 M HA 0.039 4.384 4.480 -0.226 0.000 0.265 421 M C 0.868 176.991 176.300 -0.295 0.000 1.085 421 M CA 1.955 56.886 55.300 -0.616 0.000 1.093 421 M CB -0.647 31.565 32.600 -0.646 0.000 1.237 421 M HN 0.760 nan 8.290 nan 0.000 0.457 422 D N -0.389 119.895 120.400 -0.194 0.000 2.501 422 D HA 0.295 4.799 4.640 -0.226 0.000 0.224 422 D C -0.750 175.455 176.300 -0.159 0.000 1.202 422 D CA -0.084 53.821 54.000 -0.159 0.000 0.829 422 D CB 0.170 40.879 40.800 -0.152 0.000 1.023 422 D HN 0.076 nan 8.370 nan 0.000 0.499 423 I N 2.164 122.642 120.570 -0.154 0.000 2.379 423 I HA 0.162 4.197 4.170 -0.226 0.000 0.290 423 I C -1.067 174.894 176.117 -0.259 0.000 1.063 423 I CA -1.172 60.010 61.300 -0.198 0.000 1.351 423 I CB 1.154 39.070 38.000 -0.140 0.000 1.410 423 I HN -0.082 nan 8.210 nan 0.000 0.505 424 P HA -0.057 nan 4.420 nan 0.000 0.222 424 P C -0.716 176.392 177.300 -0.320 0.000 1.153 424 P CA 1.252 64.123 63.100 -0.381 0.000 0.798 424 P CB 0.191 31.590 31.700 -0.502 0.000 0.796 425 Y N -3.372 116.851 120.300 -0.129 0.000 2.662 425 Y HA 0.535 4.949 4.550 -0.226 0.000 0.334 425 Y C -1.424 174.432 175.900 -0.075 0.000 1.185 425 Y CA -2.729 55.297 58.100 -0.124 0.000 1.074 425 Y CB -0.245 38.172 38.460 -0.072 0.000 1.330 425 Y HN -0.295 nan 8.280 nan 0.000 0.458 426 L N 3.719 125.086 121.223 0.240 0.000 2.313 426 L HA 0.408 4.613 4.340 -0.226 0.000 0.282 426 L C -0.180 176.811 176.870 0.202 0.000 1.092 426 L CA -0.100 54.848 54.840 0.180 0.000 0.831 426 L CB 0.285 42.416 42.059 0.121 0.000 1.159 426 L HN 0.808 nan 8.230 nan 0.000 0.442 427 N N 4.676 123.497 118.700 0.202 0.000 2.472 427 N HA 0.137 4.742 4.740 -0.226 0.000 0.277 427 N C 0.619 176.149 175.510 0.034 0.000 1.081 427 N CA -0.158 52.946 53.050 0.091 0.000 0.973 427 N CB 1.127 39.685 38.487 0.120 0.000 1.105 427 N HN 0.769 nan 8.380 nan 0.000 0.470 428 L N 2.934 124.153 121.223 -0.008 0.000 2.354 428 L HA 0.082 4.287 4.340 -0.226 0.000 0.212 428 L C 1.537 178.384 176.870 -0.038 0.000 1.091 428 L CA 0.590 55.409 54.840 -0.035 0.000 0.828 428 L CB 0.076 42.103 42.059 -0.054 0.000 0.973 428 L HN 0.550 nan 8.230 nan 0.000 0.461 429 E N 0.248 120.436 120.200 -0.020 0.000 2.427 429 E HA 0.101 4.316 4.350 -0.226 0.000 0.196 429 E C 0.942 177.538 176.600 -0.005 0.000 1.028 429 E CA 0.423 56.816 56.400 -0.013 0.000 0.864 429 E CB 0.079 29.779 29.700 -0.000 0.000 0.813 429 E HN 0.395 nan 8.360 nan 0.000 0.514 430 G N 2.149 110.952 108.800 0.005 0.000 2.955 430 G HA2 -0.215 3.609 3.960 -0.226 0.000 0.604 430 G HA3 -0.215 3.609 3.960 -0.226 0.000 0.604 430 G C -2.453 172.458 174.900 0.018 0.000 1.572 430 G CA -0.473 44.634 45.100 0.012 0.000 1.016 430 G HN 0.091 nan 8.290 nan 0.000 0.569 431 P HA 0.506 nan 4.420 nan 0.000 0.287 431 P C -0.829 176.494 177.300 0.039 0.000 1.296 431 P CA -0.761 62.350 63.100 0.019 0.000 0.811 431 P CB 1.028 32.731 31.700 0.005 0.000 1.211 432 D N -0.097 120.321 120.400 0.030 0.000 2.175 432 D HA 0.278 4.782 4.640 -0.226 0.000 0.248 432 D C 0.260 176.563 176.300 0.004 0.000 1.047 432 D CA -0.389 53.634 54.000 0.038 0.000 0.883 432 D CB 1.232 42.047 40.800 0.024 0.000 1.180 432 D HN 0.230 nan 8.370 nan 0.000 0.438 433 L N 2.565 123.784 121.223 -0.006 0.000 2.559 433 L HA -0.115 4.090 4.340 -0.226 0.000 0.282 433 L C 1.278 178.112 176.870 -0.059 0.000 1.232 433 L CA 0.270 55.086 54.840 -0.040 0.000 0.885 433 L CB 0.180 42.193 42.059 -0.075 0.000 1.131 433 L HN 0.165 nan 8.230 nan 0.000 0.498 434 Q N 5.047 124.817 119.800 -0.050 0.000 2.369 434 Q HA -0.043 4.161 4.340 -0.226 0.000 0.295 434 Q C -1.173 174.788 176.000 -0.065 0.000 1.075 434 Q CA -0.801 54.972 55.803 -0.049 0.000 0.941 434 Q CB 0.310 29.023 28.738 -0.041 0.000 1.260 434 Q HN 0.437 nan 8.270 nan 0.000 0.417 435 P HA -0.174 nan 4.420 nan 0.000 0.214 435 P C -0.746 176.491 177.300 -0.106 0.000 1.163 435 P CA 0.976 64.054 63.100 -0.037 0.000 0.883 435 P CB 0.302 32.065 31.700 0.106 0.000 0.788 436 K N -0.631 119.718 120.400 -0.085 0.000 3.851 436 K HA -0.146 4.038 4.320 -0.226 0.000 0.284 436 K C 1.108 177.650 176.600 -0.096 0.000 1.048 436 K CA 0.134 56.330 56.287 -0.153 0.000 0.862 436 K CB -1.124 31.141 32.500 -0.391 0.000 1.439 436 K HN 0.283 nan 8.250 nan 0.000 0.446 437 R N 1.298 121.789 120.500 -0.015 0.000 2.083 437 R HA -0.146 4.059 4.340 -0.226 0.000 0.237 437 R C 1.305 177.597 176.300 -0.012 0.000 1.137 437 R CA 1.849 57.913 56.100 -0.059 0.000 0.951 437 R CB -0.393 29.891 30.300 -0.026 0.000 0.851 437 R HN 0.598 nan 8.270 nan 0.000 0.434 438 D N 0.676 121.118 120.400 0.070 0.000 2.404 438 D HA -0.164 4.341 4.640 -0.226 0.000 0.256 438 D C 0.219 176.579 176.300 0.100 0.000 1.189 438 D CA 0.915 54.960 54.000 0.075 0.000 0.965 438 D CB -0.088 40.756 40.800 0.074 0.000 0.901 438 D HN 0.443 nan 8.370 nan 0.000 0.517 439 H N -0.950 118.061 119.070 -0.098 0.000 3.170 439 H HA 0.196 4.617 4.556 -0.226 0.000 0.264 439 H C 0.581 175.826 175.328 -0.138 0.000 1.113 439 H CA -0.034 55.949 56.048 -0.109 0.000 1.194 439 H CB 1.051 30.755 29.762 -0.097 0.000 1.553 439 H HN 0.190 nan 8.280 nan 0.000 0.538 440 V N 0.115 120.007 119.914 -0.036 0.000 2.975 440 V HA 0.758 4.742 4.120 -0.226 0.000 0.318 440 V C -0.834 175.217 176.094 -0.071 0.000 1.077 440 V CA -0.964 61.278 62.300 -0.096 0.000 1.000 440 V CB 1.978 33.685 31.823 -0.193 0.000 1.066 440 V HN 0.161 nan 8.190 nan 0.000 0.452 441 L N -0.160 121.050 121.223 -0.022 0.000 2.653 441 L HA 0.696 4.901 4.340 -0.226 0.000 0.257 441 L C -0.953 176.029 176.870 0.187 0.000 0.969 441 L CA -0.804 54.073 54.840 0.062 0.000 0.869 441 L CB 1.269 43.341 42.059 0.021 0.000 1.439 441 L HN 1.060 nan 8.230 nan 0.000 0.414 442 H N 1.167 120.313 119.070 0.127 0.000 2.466 442 H HA 0.868 5.289 4.556 -0.226 0.000 0.338 442 H C -1.077 174.301 175.328 0.084 0.000 1.091 442 H CA -0.370 55.749 56.048 0.119 0.000 1.207 442 H CB 1.810 31.642 29.762 0.116 0.000 1.466 442 H HN 0.867 nan 8.280 nan 0.000 0.493 443 V N 2.575 122.221 119.914 -0.447 0.000 2.769 443 V HA 0.793 4.777 4.120 -0.226 0.000 0.312 443 V C -0.719 175.148 176.094 -0.378 0.000 1.061 443 V CA -0.609 61.578 62.300 -0.188 0.000 0.931 443 V CB 1.874 33.809 31.823 0.186 0.000 1.010 443 V HN 0.908 nan 8.190 nan 0.000 0.433 444 T N 4.361 118.781 114.554 -0.223 0.000 2.886 444 T HA 0.899 5.114 4.350 -0.226 0.000 0.292 444 T C -0.849 173.650 174.700 -0.335 0.000 1.012 444 T CA -0.271 61.549 62.100 -0.467 0.000 0.982 444 T CB 1.350 70.037 68.868 -0.302 0.000 1.018 444 T HN 1.220 nan 8.240 nan 0.000 0.451 445 F N -0.822 118.861 119.950 -0.445 0.000 2.741 445 F HA 0.716 5.108 4.527 -0.225 0.000 0.313 445 F C -3.323 172.101 175.800 -0.628 0.000 1.153 445 F CA -3.033 54.486 58.000 -0.802 0.000 0.931 445 F CB -0.134 37.754 39.000 -1.853 0.000 1.335 445 F HN 0.232 nan 8.300 nan 0.000 0.460 446 P HA 0.113 nan 4.420 nan 0.000 0.264 446 P C -0.204 177.116 177.300 0.034 0.000 1.183 446 P CA -0.065 62.991 63.100 -0.074 0.000 0.763 446 P CB 0.721 32.535 31.700 0.190 0.000 0.807 447 K N 2.187 122.613 120.400 0.043 0.000 2.362 447 K HA -0.194 3.991 4.320 -0.226 0.000 0.202 447 K C 1.160 177.901 176.600 0.235 0.000 1.045 447 K CA 1.413 57.766 56.287 0.109 0.000 0.936 447 K CB -0.457 32.068 32.500 0.041 0.000 0.747 447 K HN 0.458 nan 8.250 nan 0.000 0.467 448 E N -0.060 120.321 120.200 0.301 0.000 2.502 448 E HA -0.073 4.142 4.350 -0.226 0.000 0.194 448 E C -0.266 176.598 176.600 0.441 0.000 1.062 448 E CA 0.162 56.747 56.400 0.309 0.000 0.867 448 E CB -0.316 29.535 29.700 0.251 0.000 0.888 448 E HN 0.280 nan 8.360 nan 0.000 0.510 449 W N 2.442 123.863 121.300 0.200 0.000 2.181 449 W HA 0.210 4.735 4.660 -0.225 0.000 0.335 449 W C 0.888 177.509 176.519 0.170 0.000 1.310 449 W CA -0.406 57.030 57.345 0.151 0.000 1.226 449 W CB 0.326 29.824 29.460 0.064 0.000 1.155 449 W HN -0.258 nan 8.180 nan 0.000 0.565 450 K N 0.991 121.560 120.400 0.281 0.000 2.295 450 K HA 0.299 4.484 4.320 -0.226 0.000 0.239 450 K C 1.065 177.812 176.600 0.246 0.000 0.991 450 K CA -0.718 55.708 56.287 0.230 0.000 0.845 450 K CB 1.813 34.381 32.500 0.113 0.000 1.197 450 K HN 0.260 nan 8.250 nan 0.000 0.441 451 T N 0.292 115.037 114.554 0.318 0.000 2.685 451 T HA -0.240 3.974 4.350 -0.226 0.000 0.268 451 T C 1.967 176.660 174.700 -0.012 0.000 1.034 451 T CA 2.333 64.568 62.100 0.225 0.000 1.149 451 T CB -0.366 68.651 68.868 0.249 0.000 0.860 451 T HN 0.799 nan 8.240 nan 0.000 0.449 452 S N 2.097 117.836 115.700 0.065 0.000 2.402 452 S HA -0.247 4.087 4.470 -0.226 0.000 0.233 452 S C 1.630 176.218 174.600 -0.020 0.000 1.030 452 S CA 1.523 59.773 58.200 0.084 0.000 1.003 452 S CB -0.609 62.635 63.200 0.072 0.000 0.813 452 S HN 0.426 nan 8.310 nan 0.000 0.477 453 D N 1.869 122.189 120.400 -0.134 0.000 2.117 453 D HA -0.021 4.484 4.640 -0.226 0.000 0.197 453 D C 2.027 178.133 176.300 -0.322 0.000 0.987 453 D CA 1.189 54.975 54.000 -0.357 0.000 0.829 453 D CB -0.427 39.978 40.800 -0.658 0.000 0.961 453 D HN 0.408 nan 8.370 nan 0.000 0.460 454 L N -0.379 120.724 121.223 -0.200 0.000 2.083 454 L HA -0.182 4.023 4.340 -0.226 0.000 0.209 454 L C 2.499 179.424 176.870 0.092 0.000 1.083 454 L CA 1.036 55.821 54.840 -0.092 0.000 0.752 454 L CB -0.454 41.450 42.059 -0.259 0.000 0.899 454 L HN 0.126 nan 8.230 nan 0.000 0.433 455 Y N 0.012 120.336 120.300 0.040 0.000 2.092 455 Y HA -0.359 4.056 4.550 -0.225 0.000 0.282 455 Y C 2.966 178.887 175.900 0.036 0.000 1.126 455 Y CA 1.325 59.467 58.100 0.069 0.000 1.111 455 Y CB -0.290 38.193 38.460 0.038 0.000 0.987 455 Y HN 0.199 nan 8.280 nan 0.000 0.489 456 Q N 0.629 120.514 119.800 0.141 0.000 2.133 456 Q HA -0.291 3.914 4.340 -0.226 0.000 0.208 456 Q C 2.048 178.007 176.000 -0.067 0.000 0.991 456 Q CA 2.105 57.911 55.803 0.004 0.000 0.867 456 Q CB -0.518 28.182 28.738 -0.064 0.000 0.911 456 Q HN 0.482 nan 8.270 nan 0.000 0.417 457 L N 0.175 121.309 121.223 -0.149 0.000 1.944 457 L HA -0.143 4.062 4.340 -0.226 0.000 0.218 457 L C 1.617 178.316 176.870 -0.286 0.000 1.075 457 L CA 1.930 56.571 54.840 -0.332 0.000 0.767 457 L CB -0.692 41.018 42.059 -0.582 0.000 0.890 457 L HN 0.386 nan 8.230 nan 0.000 0.434 458 F N -0.088 119.902 119.950 0.067 0.000 2.716 458 F HA 0.052 4.443 4.527 -0.225 0.000 0.301 458 F C 2.340 178.245 175.800 0.175 0.000 1.210 458 F CA 0.510 58.660 58.000 0.251 0.000 1.422 458 F CB -1.151 38.027 39.000 0.297 0.000 1.073 458 F HN 0.269 nan 8.300 nan 0.000 0.525 459 S N -0.066 115.707 115.700 0.120 0.000 2.474 459 S HA -0.150 4.185 4.470 -0.226 0.000 0.235 459 S C 2.246 176.803 174.600 -0.071 0.000 0.997 459 S CA 0.682 58.909 58.200 0.045 0.000 0.949 459 S CB -0.397 62.800 63.200 -0.004 0.000 0.766 459 S HN 0.324 nan 8.310 nan 0.000 0.517 460 A N 0.986 123.640 122.820 -0.276 0.000 1.972 460 A HA 0.143 4.328 4.320 -0.226 0.000 0.219 460 A C 1.588 178.907 177.584 -0.442 0.000 1.169 460 A CA 1.119 52.859 52.037 -0.495 0.000 0.635 460 A CB -0.823 17.656 19.000 -0.868 0.000 0.810 460 A HN 0.677 nan 8.150 nan 0.000 0.446 461 F N -0.956 119.037 119.950 0.072 0.000 2.695 461 F HA 0.438 4.830 4.527 -0.225 0.000 0.303 461 F C 1.548 177.376 175.800 0.046 0.000 1.091 461 F CA 0.324 58.362 58.000 0.063 0.000 1.300 461 F CB -0.157 38.897 39.000 0.090 0.000 1.071 461 F HN 0.448 nan 8.300 nan 0.000 0.578 462 G N 1.028 109.926 108.800 0.165 0.000 2.681 462 G HA2 -0.261 3.564 3.960 -0.226 0.000 0.220 462 G HA3 -0.261 3.564 3.960 -0.226 0.000 0.220 462 G C -0.523 174.442 174.900 0.108 0.000 1.353 462 G CA -0.808 44.349 45.100 0.096 0.000 0.872 462 G HN 0.367 nan 8.290 nan 0.000 0.557 463 N N -0.022 118.708 118.700 0.049 0.000 2.225 463 N HA 0.274 4.879 4.740 -0.226 0.000 0.257 463 N C 0.595 176.157 175.510 0.087 0.000 1.252 463 N CA 1.397 54.465 53.050 0.031 0.000 0.833 463 N CB 0.083 38.578 38.487 0.013 0.000 1.068 463 N HN 0.836 nan 8.380 nan 0.000 0.468 464 I N -2.123 118.524 120.570 0.128 0.000 3.042 464 I HA 0.425 4.460 4.170 -0.226 0.000 0.310 464 I C -1.121 175.089 176.117 0.156 0.000 1.117 464 I CA -1.284 60.092 61.300 0.127 0.000 1.003 464 I CB 2.062 40.130 38.000 0.114 0.000 1.228 464 I HN 0.202 nan 8.210 nan 0.000 0.443 465 Q N 3.484 123.321 119.800 0.062 0.000 2.322 465 Q HA 0.640 4.844 4.340 -0.226 0.000 0.265 465 Q C -0.926 175.059 176.000 -0.026 0.000 0.985 465 Q CA -0.427 55.405 55.803 0.049 0.000 0.849 465 Q CB 2.544 31.290 28.738 0.014 0.000 1.274 465 Q HN 0.649 nan 8.270 nan 0.000 0.449 466 I N 0.640 121.187 120.570 -0.039 0.000 2.707 466 I HA 0.435 4.470 4.170 -0.226 0.000 0.309 466 I C 0.248 176.314 176.117 -0.083 0.000 1.001 466 I CA -0.620 60.580 61.300 -0.167 0.000 1.129 466 I CB 1.867 39.655 38.000 -0.354 0.000 1.308 466 I HN 0.480 nan 8.210 nan 0.000 0.466 467 S N 4.044 119.679 115.700 -0.108 0.000 2.385 467 S HA 0.299 4.634 4.470 -0.226 0.000 0.191 467 S C -1.364 173.265 174.600 0.049 0.000 1.196 467 S CA -0.624 57.607 58.200 0.052 0.000 1.178 467 S CB 0.084 63.374 63.200 0.151 0.000 1.258 467 S HN 0.438 nan 8.310 nan 0.000 0.430 468 W N 4.665 126.035 121.300 0.116 0.000 2.513 468 W HA 0.070 4.594 4.660 -0.226 0.000 0.339 468 W C 1.226 177.770 176.519 0.041 0.000 1.257 468 W CA 0.054 57.451 57.345 0.087 0.000 1.280 468 W CB 0.058 29.575 29.460 0.096 0.000 1.214 468 W HN 0.580 nan 8.180 nan 0.000 0.567 469 I N 0.662 121.326 120.570 0.156 0.000 2.729 469 I HA -0.012 4.023 4.170 -0.226 0.000 0.256 469 I C 1.166 177.323 176.117 0.067 0.000 1.115 469 I CA 0.557 61.866 61.300 0.015 0.000 1.446 469 I CB -0.182 37.667 38.000 -0.251 0.000 1.176 469 I HN 0.316 nan 8.210 nan 0.000 0.446 470 D N -0.553 119.898 120.400 0.085 0.000 2.697 470 D HA 0.125 4.629 4.640 -0.226 0.000 0.214 470 D C 0.392 176.738 176.300 0.075 0.000 1.252 470 D CA -0.214 53.805 54.000 0.031 0.000 1.090 470 D CB 0.804 41.563 40.800 -0.070 0.000 1.203 470 D HN -0.138 nan 8.370 nan 0.000 0.626 471 D N -1.535 118.864 120.400 -0.002 0.000 2.423 471 D HA 0.007 4.511 4.640 -0.226 0.000 0.208 471 D C 0.608 176.900 176.300 -0.013 0.000 1.068 471 D CA 0.619 54.614 54.000 -0.007 0.000 0.860 471 D CB 0.606 41.381 40.800 -0.042 0.000 0.992 471 D HN 0.368 nan 8.370 nan 0.000 0.504 472 T N -1.668 112.772 114.554 -0.190 0.000 3.145 472 T HA 0.264 4.479 4.350 -0.226 0.000 0.281 472 T C 0.306 174.326 174.700 -1.133 0.000 1.003 472 T CA -0.293 61.473 62.100 -0.557 0.000 0.901 472 T CB 0.296 68.931 68.868 -0.388 0.000 1.112 472 T HN 0.017 nan 8.240 nan 0.000 0.535 473 S N -0.120 115.165 115.700 -0.692 0.000 2.570 473 S HA 0.893 5.228 4.470 -0.226 0.000 0.270 473 S C -1.278 173.264 174.600 -0.096 0.000 1.149 473 S CA -0.547 57.311 58.200 -0.571 0.000 0.837 473 S CB 1.694 64.690 63.200 -0.340 0.000 1.124 473 S HN 1.246 nan 8.310 nan 0.000 0.465 474 A N 0.780 123.514 122.820 -0.143 0.000 2.594 474 A HA 0.673 4.857 4.320 -0.226 0.000 0.296 474 A C -1.866 175.584 177.584 -0.223 0.000 1.056 474 A CA -0.762 51.170 52.037 -0.174 0.000 0.693 474 A CB 0.557 19.374 19.000 -0.304 0.000 1.278 474 A HN 0.696 nan 8.150 nan 0.000 0.408 475 F N 0.983 120.908 119.950 -0.042 0.000 2.404 475 F HA 0.558 4.949 4.527 -0.226 0.000 0.345 475 F C 0.441 176.134 175.800 -0.178 0.000 1.110 475 F CA -0.439 57.524 58.000 -0.062 0.000 1.130 475 F CB 1.787 40.763 39.000 -0.040 0.000 1.129 475 F HN 0.303 nan 8.300 nan 0.000 0.500 476 V N 2.493 122.393 119.914 -0.023 0.000 2.555 476 V HA 0.548 4.533 4.120 -0.226 0.000 0.302 476 V C -0.549 175.437 176.094 -0.180 0.000 1.038 476 V CA -0.921 61.247 62.300 -0.220 0.000 0.887 476 V CB 2.043 33.527 31.823 -0.566 0.000 0.991 476 V HN 0.793 nan 8.190 nan 0.000 0.434 477 S N 5.128 120.736 115.700 -0.152 0.000 2.454 477 S HA 0.813 5.148 4.470 -0.226 0.000 0.306 477 S C -0.737 173.797 174.600 -0.110 0.000 1.100 477 S CA -0.750 57.385 58.200 -0.108 0.000 1.087 477 S CB 1.292 64.458 63.200 -0.057 0.000 1.019 477 S HN 0.483 nan 8.310 nan 0.000 0.480 478 L N 1.915 123.065 121.223 -0.122 0.000 2.400 478 L HA 0.436 4.641 4.340 -0.226 0.000 0.264 478 L C 1.411 178.260 176.870 -0.035 0.000 1.061 478 L CA -0.862 53.897 54.840 -0.135 0.000 0.799 478 L CB 1.034 42.913 42.059 -0.300 0.000 1.240 478 L HN 0.750 nan 8.230 nan 0.000 0.461 479 S N -0.673 115.016 115.700 -0.018 0.000 2.402 479 S HA -0.031 4.304 4.470 -0.226 0.000 0.229 479 S C 0.252 174.828 174.600 -0.041 0.000 1.021 479 S CA 0.895 59.118 58.200 0.038 0.000 0.974 479 S CB -0.027 63.207 63.200 0.056 0.000 0.800 479 S HN 0.491 nan 8.310 nan 0.000 0.484 480 Q N -0.998 118.672 119.800 -0.217 0.000 2.345 480 Q HA 0.290 4.495 4.340 -0.226 0.000 0.275 480 Q C -2.347 173.389 176.000 -0.439 0.000 1.063 480 Q CA -2.060 53.555 55.803 -0.314 0.000 0.819 480 Q CB 1.491 30.166 28.738 -0.106 0.000 1.356 480 Q HN -0.052 nan 8.270 nan 0.000 0.418 481 P HA -0.261 nan 4.420 nan 0.000 0.217 481 P C 0.484 177.686 177.300 -0.164 0.000 1.158 481 P CA 1.823 64.753 63.100 -0.283 0.000 0.887 481 P CB 0.408 32.024 31.700 -0.141 0.000 0.792 482 E N -0.003 120.132 120.200 -0.109 0.000 2.153 482 E HA -0.186 4.029 4.350 -0.226 0.000 0.194 482 E C 2.321 178.889 176.600 -0.053 0.000 0.988 482 E CA 1.031 57.400 56.400 -0.051 0.000 0.811 482 E CB -0.875 28.817 29.700 -0.012 0.000 0.746 482 E HN 0.431 nan 8.360 nan 0.000 0.466 483 Q N 0.596 120.334 119.800 -0.103 0.000 2.020 483 Q HA -0.148 4.057 4.340 -0.226 0.000 0.202 483 Q C 2.434 178.254 176.000 -0.300 0.000 0.982 483 Q CA 1.856 57.553 55.803 -0.177 0.000 0.838 483 Q CB -0.375 28.207 28.738 -0.260 0.000 0.899 483 Q HN 0.231 nan 8.270 nan 0.000 0.423 484 V N 1.449 121.196 119.914 -0.278 0.000 2.233 484 V HA -0.400 3.584 4.120 -0.226 0.000 0.252 484 V C 2.459 178.497 176.094 -0.093 0.000 1.063 484 V CA 2.466 64.645 62.300 -0.201 0.000 1.032 484 V CB -1.275 30.458 31.823 -0.149 0.000 0.645 484 V HN 0.435 nan 8.190 nan 0.000 0.446 485 Q N 0.509 120.275 119.800 -0.056 0.000 2.118 485 Q HA -0.264 3.940 4.340 -0.226 0.000 0.211 485 Q C 1.860 177.884 176.000 0.041 0.000 0.998 485 Q CA 2.778 58.580 55.803 -0.001 0.000 0.872 485 Q CB -0.646 28.092 28.738 0.001 0.000 0.925 485 Q HN 0.669 nan 8.270 nan 0.000 0.414 486 I N 0.401 121.007 120.570 0.059 0.000 2.163 486 I HA -0.224 3.811 4.170 -0.226 0.000 0.240 486 I C 2.401 178.656 176.117 0.230 0.000 1.081 486 I CA 1.142 62.538 61.300 0.159 0.000 1.353 486 I CB -0.601 37.545 38.000 0.244 0.000 1.054 486 I HN 0.420 nan 8.210 nan 0.000 0.407 487 A N 0.206 123.167 122.820 0.236 0.000 1.986 487 A HA -0.189 3.996 4.320 -0.226 0.000 0.220 487 A C 2.377 180.119 177.584 0.263 0.000 1.171 487 A CA 2.079 54.325 52.037 0.349 0.000 0.640 487 A CB -1.060 18.117 19.000 0.295 0.000 0.811 487 A HN 0.296 nan 8.150 nan 0.000 0.451 488 V N 0.803 120.818 119.914 0.168 0.000 2.295 488 V HA -0.265 3.719 4.120 -0.226 0.000 0.246 488 V C 2.251 178.408 176.094 0.105 0.000 1.049 488 V CA 2.051 64.429 62.300 0.130 0.000 1.024 488 V CB -1.041 30.831 31.823 0.081 0.000 0.648 488 V HN 0.550 nan 8.190 nan 0.000 0.447 489 N N 0.417 119.182 118.700 0.110 0.000 2.149 489 N HA -0.146 4.458 4.740 -0.226 0.000 0.188 489 N C 1.910 177.505 175.510 0.141 0.000 1.019 489 N CA 2.027 55.135 53.050 0.097 0.000 0.857 489 N CB -0.688 37.869 38.487 0.116 0.000 0.997 489 N HN 0.516 nan 8.380 nan 0.000 0.426 490 T N 0.800 115.480 114.554 0.212 0.000 2.674 490 T HA -0.135 4.080 4.350 -0.226 0.000 0.265 490 T C 2.125 176.969 174.700 0.239 0.000 1.039 490 T CA 1.801 64.066 62.100 0.275 0.000 1.150 490 T CB -0.550 68.473 68.868 0.258 0.000 0.864 490 T HN 0.481 nan 8.240 nan 0.000 0.427 491 S N 1.996 117.800 115.700 0.174 0.000 2.488 491 S HA -0.144 4.190 4.470 -0.226 0.000 0.246 491 S C 1.722 176.247 174.600 -0.124 0.000 0.992 491 S CA 0.880 59.094 58.200 0.024 0.000 0.963 491 S CB -0.598 62.642 63.200 0.067 0.000 0.754 491 S HN 0.489 nan 8.310 nan 0.000 0.519 492 K N -0.046 120.262 120.400 -0.154 0.000 2.360 492 K HA -0.088 4.097 4.320 -0.226 0.000 0.201 492 K C 0.509 176.835 176.600 -0.456 0.000 1.046 492 K CA 1.308 57.379 56.287 -0.360 0.000 0.940 492 K CB -0.290 31.890 32.500 -0.533 0.000 0.748 492 K HN 0.634 nan 8.250 nan 0.000 0.465 493 Y N -0.443 119.835 120.300 -0.035 0.000 2.507 493 Y HA 0.300 4.715 4.550 -0.225 0.000 0.254 493 Y C 0.719 176.593 175.900 -0.043 0.000 1.171 493 Y CA -0.610 57.474 58.100 -0.027 0.000 1.238 493 Y CB 0.505 38.964 38.460 -0.002 0.000 1.148 493 Y HN -0.065 nan 8.280 nan 0.000 0.525 494 A N 0.002 122.810 122.820 -0.019 0.000 2.282 494 A HA 0.679 4.864 4.320 -0.226 0.000 0.324 494 A C 0.464 177.970 177.584 -0.130 0.000 1.119 494 A CA -0.388 51.597 52.037 -0.087 0.000 0.880 494 A CB 1.305 20.139 19.000 -0.277 0.000 1.294 494 A HN 0.323 nan 8.150 nan 0.000 0.493 495 E N -1.027 119.130 120.200 -0.071 0.000 2.571 495 E HA 0.041 4.255 4.350 -0.226 0.000 0.204 495 E C 1.736 178.341 176.600 0.009 0.000 0.851 495 E CA 0.550 56.928 56.400 -0.036 0.000 1.358 495 E CB 0.393 30.105 29.700 0.018 0.000 1.327 495 E HN 0.515 nan 8.360 nan 0.000 0.665 496 S N 0.343 116.126 115.700 0.138 0.000 2.389 496 S HA -0.162 4.173 4.470 -0.226 0.000 0.231 496 S C 0.299 175.047 174.600 0.246 0.000 1.052 496 S CA 1.909 60.292 58.200 0.305 0.000 1.053 496 S CB -0.160 63.429 63.200 0.648 0.000 0.886 496 S HN 0.358 nan 8.310 nan 0.000 0.456 497 Y N -0.524 119.824 120.300 0.080 0.000 2.677 497 Y HA 0.780 5.194 4.550 -0.226 0.000 0.334 497 Y C -0.767 175.144 175.900 0.019 0.000 1.154 497 Y CA -1.718 56.384 58.100 0.002 0.000 1.070 497 Y CB 0.920 39.407 38.460 0.045 0.000 1.294 497 Y HN -0.151 nan 8.280 nan 0.000 0.475 498 R N 1.684 122.247 120.500 0.106 0.000 2.725 498 R HA 0.684 4.889 4.340 -0.226 0.000 0.277 498 R C -1.873 174.539 176.300 0.187 0.000 0.987 498 R CA -0.817 55.303 56.100 0.032 0.000 0.901 498 R CB 2.277 32.564 30.300 -0.022 0.000 1.207 498 R HN 0.901 nan 8.270 nan 0.000 0.463 499 I N 1.281 121.958 120.570 0.178 0.000 2.493 499 I HA 0.348 4.382 4.170 -0.226 0.000 0.298 499 I C 0.211 176.416 176.117 0.146 0.000 0.998 499 I CA -0.686 60.745 61.300 0.218 0.000 1.137 499 I CB 2.220 40.397 38.000 0.295 0.000 1.310 499 I HN 0.452 nan 8.210 nan 0.000 0.445 500 Q N 1.931 121.826 119.800 0.157 0.000 3.156 500 Q HA 0.582 4.787 4.340 -0.226 0.000 0.301 500 Q C -0.491 175.576 176.000 0.111 0.000 1.026 500 Q CA -0.611 55.274 55.803 0.138 0.000 0.827 500 Q CB 2.525 31.369 28.738 0.177 0.000 1.490 500 Q HN 0.679 nan 8.270 nan 0.000 0.492 501 T N -1.382 113.228 114.554 0.092 0.000 3.608 501 T HA 0.085 4.300 4.350 -0.226 0.000 0.293 501 T C -1.722 173.043 174.700 0.109 0.000 0.933 501 T CA -0.021 62.125 62.100 0.076 0.000 1.081 501 T CB 0.491 69.406 68.868 0.078 0.000 1.166 501 T HN 0.504 nan 8.240 nan 0.000 0.500 502 Y N 1.952 122.239 120.300 -0.021 0.000 2.362 502 Y HA 0.751 5.166 4.550 -0.225 0.000 0.326 502 Y C -0.879 175.014 175.900 -0.012 0.000 1.083 502 Y CA -1.372 56.707 58.100 -0.035 0.000 1.073 502 Y CB 0.804 39.253 38.460 -0.019 0.000 1.211 502 Y HN 0.288 nan 8.280 nan 0.000 0.433 901 G N 0.000 108.621 108.800 -0.299 0.000 5.446 901 G HA2 0.000 3.825 3.960 -0.226 0.000 0.244 901 G HA3 0.000 3.825 3.960 -0.226 0.000 0.244 901 G CA 0.000 44.819 45.100 -0.469 0.000 0.502 901 G HN 0.000 nan 8.290 nan 0.000 0.925