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 1hzj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKVLVTGGA GYIGSHTVLE LLEAGYLPVV IDNFHNAFRG GGSLPESLRR DATA SEQUENCE VQELTGRSVE FEEMDILDQG ALQRLFKKYS FMAVIHFAGL KAVGESVQKP DATA SEQUENCE LDYYRVNLTG TIQLLEIMKA HGVKNLVFSS SATVYGNPQY LPLDEAHPTG DATA SEQUENCE GCTNPYGKSK FFIEEMIRDL CQADKTWNVV LLRYFNPTGA HASGCIGEDP DATA SEQUENCE QGIPNNLMPY VSQVAIGRRE ALNVFGNDYD TEDGTGVRDY IHVVDLAKGH DATA SEQUENCE IAALRKLKEQ CGCRIYNLGT GTGYSVLQMV QAMEKASGKK IPYKVVARRE DATA SEQUENCE GDVAACYANP SLAQEELGWT AALGLDRMCE DLWRWQKQNP SGFGT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 E N 1.118 121.334 120.200 0.027 0.000 2.392 3 E HA 0.340 4.690 4.350 -0.001 0.000 0.259 3 E C -0.303 176.340 176.600 0.071 0.000 1.108 3 E CA -0.466 55.955 56.400 0.034 0.000 0.916 3 E CB 0.614 30.341 29.700 0.045 0.000 0.989 3 E HN 0.429 nan 8.360 nan 0.000 0.432 4 K N 0.537 120.982 120.400 0.076 0.000 2.168 4 K HA 0.462 4.781 4.320 -0.001 0.000 0.239 4 K C -0.645 176.114 176.600 0.265 0.000 0.999 4 K CA -0.816 55.559 56.287 0.148 0.000 0.900 4 K CB 1.372 33.931 32.500 0.098 0.000 1.111 4 K HN 0.182 nan 8.250 nan 0.000 0.452 5 V N 2.329 122.362 119.914 0.198 0.000 2.378 5 V HA 0.166 4.285 4.120 -0.001 0.000 0.288 5 V C -0.410 175.659 176.094 -0.042 0.000 1.016 5 V CA -1.004 61.348 62.300 0.088 0.000 0.840 5 V CB 1.212 33.056 31.823 0.036 0.000 0.994 5 V HN 0.522 nan 8.190 nan 0.000 0.431 6 L N 7.130 128.145 121.223 -0.347 0.000 2.331 6 L HA 0.539 4.879 4.340 -0.001 0.000 0.278 6 L C -0.267 176.453 176.870 -0.248 0.000 1.106 6 L CA 0.540 55.011 54.840 -0.613 0.000 0.824 6 L CB 1.329 42.549 42.059 -1.399 0.000 1.142 6 L HN 0.434 nan 8.230 nan 0.000 0.443 7 V N 4.539 124.379 119.914 -0.123 0.000 2.349 7 V HA 0.347 4.466 4.120 -0.001 0.000 0.284 7 V C 0.240 176.386 176.094 0.087 0.000 1.014 7 V CA -0.335 61.990 62.300 0.043 0.000 0.826 7 V CB 1.229 33.120 31.823 0.112 0.000 1.009 7 V HN 0.931 nan 8.190 nan 0.000 0.431 8 T N 1.048 115.689 114.554 0.146 0.000 2.910 8 T HA 0.516 4.865 4.350 -0.001 0.000 0.293 8 T C 1.175 176.029 174.700 0.255 0.000 1.015 8 T CA 0.485 62.695 62.100 0.183 0.000 1.094 8 T CB 1.372 70.415 68.868 0.291 0.000 0.968 8 T HN 1.835 nan 8.240 nan 0.000 0.521 9 G N 1.606 110.503 108.800 0.162 0.000 2.258 9 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.274 9 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.274 9 G C 0.979 175.924 174.900 0.076 0.000 1.021 9 G CA 0.282 45.461 45.100 0.132 0.000 0.798 9 G HN 1.470 nan 8.290 nan 0.000 0.507 10 G N -0.484 108.358 108.800 0.070 0.000 2.598 10 G HA2 0.287 4.246 3.960 -0.001 0.000 0.215 10 G HA3 0.287 4.246 3.960 -0.001 0.000 0.215 10 G C 1.638 176.479 174.900 -0.098 0.000 1.131 10 G CA 1.584 46.670 45.100 -0.024 0.000 0.785 10 G HN 1.484 nan 8.290 nan 0.000 0.539 11 A N 0.286 123.061 122.820 -0.075 0.000 2.169 11 A HA 0.499 4.819 4.320 -0.001 0.000 0.212 11 A C 1.712 179.251 177.584 -0.074 0.000 1.153 11 A CA 0.840 52.802 52.037 -0.126 0.000 0.756 11 A CB -0.248 18.636 19.000 -0.193 0.000 0.813 11 A HN 0.476 nan 8.150 nan 0.000 0.471 12 G N -2.191 106.579 108.800 -0.051 0.000 2.570 12 G HA2 0.239 4.198 3.960 -0.001 0.000 0.276 12 G HA3 0.239 4.198 3.960 -0.001 0.000 0.276 12 G C 0.711 175.639 174.900 0.046 0.000 1.346 12 G CA 0.154 45.267 45.100 0.022 0.000 1.034 12 G HN 0.201 nan 8.290 nan 0.000 0.512 13 Y N -0.039 120.235 120.300 -0.044 0.000 2.036 13 Y HA -0.156 4.393 4.550 -0.001 0.000 0.273 13 Y C 2.684 178.534 175.900 -0.084 0.000 1.135 13 Y CA 1.884 59.965 58.100 -0.032 0.000 1.106 13 Y CB -0.582 37.859 38.460 -0.031 0.000 0.976 13 Y HN 0.283 nan 8.280 nan 0.000 0.483 14 I N -0.110 120.212 120.570 -0.413 0.000 2.252 14 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 14 I C 2.669 178.251 176.117 -0.892 0.000 1.102 14 I CA 1.278 62.149 61.300 -0.714 0.000 1.385 14 I CB -1.114 36.533 38.000 -0.588 0.000 1.064 14 I HN 0.357 nan 8.210 nan 0.000 0.414 15 G N 1.039 109.148 108.800 -1.151 0.000 2.418 15 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 15 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 15 G C 1.837 176.424 174.900 -0.521 0.000 1.158 15 G CA 1.171 45.518 45.100 -1.255 0.000 0.771 15 G HN 0.509 nan 8.290 nan 0.000 0.545 16 S N 0.413 115.920 115.700 -0.321 0.000 2.368 16 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 16 S C 2.045 176.490 174.600 -0.257 0.000 1.030 16 S CA 1.744 59.798 58.200 -0.244 0.000 0.999 16 S CB -0.704 62.367 63.200 -0.216 0.000 0.844 16 S HN 0.527 nan 8.310 nan 0.000 0.459 17 H N 1.468 120.386 119.070 -0.254 0.000 2.387 17 H HA 0.045 4.600 4.556 -0.001 0.000 0.299 17 H C 2.461 177.690 175.328 -0.164 0.000 1.090 17 H CA 1.983 57.920 56.048 -0.184 0.000 1.332 17 H CB -0.734 28.906 29.762 -0.203 0.000 1.386 17 H HN 0.423 nan 8.280 nan 0.000 0.516 18 T N -0.237 114.231 114.554 -0.143 0.000 2.777 18 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 18 T C 2.295 176.969 174.700 -0.045 0.000 1.040 18 T CA 1.160 63.198 62.100 -0.103 0.000 1.141 18 T CB -0.388 68.390 68.868 -0.151 0.000 0.868 18 T HN 0.084 nan 8.240 nan 0.000 0.444 19 V N 1.665 121.530 119.914 -0.082 0.000 2.332 19 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 19 V C 2.381 178.456 176.094 -0.033 0.000 1.055 19 V CA 1.499 63.772 62.300 -0.045 0.000 1.038 19 V CB -0.682 31.099 31.823 -0.069 0.000 0.651 19 V HN 0.400 nan 8.190 nan 0.000 0.450 20 L N -0.154 121.027 121.223 -0.071 0.000 2.012 20 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 20 L C 2.742 179.623 176.870 0.018 0.000 1.073 20 L CA 1.885 56.689 54.840 -0.060 0.000 0.748 20 L CB -0.424 41.554 42.059 -0.136 0.000 0.891 20 L HN 0.305 nan 8.230 nan 0.000 0.431 21 E N -0.033 120.195 120.200 0.045 0.000 2.110 21 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 21 E C 2.325 178.990 176.600 0.109 0.000 0.988 21 E CA 1.351 57.804 56.400 0.089 0.000 0.804 21 E CB -0.379 29.383 29.700 0.102 0.000 0.745 21 E HN 0.564 nan 8.360 nan 0.000 0.458 22 L N 0.438 121.710 121.223 0.083 0.000 2.012 22 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 22 L C 2.613 179.609 176.870 0.211 0.000 1.073 22 L CA 0.928 55.846 54.840 0.129 0.000 0.748 22 L CB -0.451 41.641 42.059 0.055 0.000 0.891 22 L HN 0.107 nan 8.230 nan 0.000 0.431 23 L N -0.662 120.632 121.223 0.118 0.000 2.046 23 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 23 L C 2.512 179.437 176.870 0.092 0.000 1.077 23 L CA 1.354 56.250 54.840 0.093 0.000 0.747 23 L CB -0.519 41.566 42.059 0.042 0.000 0.896 23 L HN 0.289 nan 8.230 nan 0.000 0.432 24 E N -0.039 120.217 120.200 0.093 0.000 2.204 24 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 24 E C 1.966 178.626 176.600 0.100 0.000 0.989 24 E CA 0.971 57.422 56.400 0.086 0.000 0.824 24 E CB -0.065 29.687 29.700 0.087 0.000 0.756 24 E HN 0.493 nan 8.360 nan 0.000 0.477 25 A N 0.035 122.951 122.820 0.159 0.000 2.251 25 A HA 0.310 4.629 4.320 -0.001 0.000 0.209 25 A C 1.644 179.266 177.584 0.064 0.000 1.187 25 A CA 0.761 52.909 52.037 0.185 0.000 0.823 25 A CB 0.014 19.224 19.000 0.350 0.000 0.846 25 A HN 0.316 nan 8.150 nan 0.000 0.486 26 G N -2.312 106.516 108.800 0.046 0.000 2.176 26 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.232 26 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.232 26 G C 0.052 174.875 174.900 -0.130 0.000 0.986 26 G CA 0.224 45.276 45.100 -0.080 0.000 0.643 26 G HN 0.423 nan 8.290 nan 0.000 0.522 27 Y N -0.219 120.101 120.300 0.033 0.000 2.298 27 Y HA 0.636 5.185 4.550 -0.001 0.000 0.329 27 Y C 1.226 177.142 175.900 0.027 0.000 1.293 27 Y CA -0.488 57.632 58.100 0.034 0.000 1.388 27 Y CB 0.713 39.199 38.460 0.043 0.000 1.309 27 Y HN 0.057 nan 8.280 nan 0.000 0.544 28 L N 4.843 126.181 121.223 0.193 0.000 2.313 28 L HA 0.393 4.733 4.340 -0.001 0.000 0.273 28 L C -2.583 174.345 176.870 0.097 0.000 1.028 28 L CA -2.016 52.890 54.840 0.109 0.000 0.871 28 L CB 0.665 42.767 42.059 0.071 0.000 1.242 28 L HN 0.312 nan 8.230 nan 0.000 0.434 29 P HA 0.307 nan 4.420 nan 0.000 0.284 29 P C -0.779 176.514 177.300 -0.012 0.000 1.258 29 P CA -0.475 62.647 63.100 0.037 0.000 0.824 29 P CB 2.357 34.077 31.700 0.034 0.000 1.038 30 V N 2.882 122.766 119.914 -0.049 0.000 2.443 30 V HA 0.249 4.368 4.120 -0.001 0.000 0.293 30 V C 0.167 176.201 176.094 -0.099 0.000 1.021 30 V CA -0.706 61.510 62.300 -0.141 0.000 0.848 30 V CB 1.957 33.578 31.823 -0.337 0.000 0.998 30 V HN 0.258 nan 8.190 nan 0.000 0.424 31 V N 6.362 126.262 119.914 -0.024 0.000 2.532 31 V HA 0.597 4.716 4.120 -0.001 0.000 0.295 31 V C -0.085 175.953 176.094 -0.095 0.000 1.041 31 V CA -0.550 61.766 62.300 0.027 0.000 0.926 31 V CB 1.827 33.763 31.823 0.189 0.000 0.992 31 V HN 0.830 nan 8.190 nan 0.000 0.457 32 I N 0.461 120.970 120.570 -0.102 0.000 2.509 32 I HA 0.834 5.004 4.170 -0.001 0.000 0.293 32 I C -1.145 174.913 176.117 -0.098 0.000 1.020 32 I CA -0.285 60.886 61.300 -0.215 0.000 1.088 32 I CB 2.263 40.173 38.000 -0.150 0.000 1.267 32 I HN 0.533 nan 8.210 nan 0.000 0.430 33 D N 3.905 124.202 120.400 -0.172 0.000 2.717 33 D HA 0.154 4.793 4.640 -0.001 0.000 0.223 33 D C -0.734 175.460 176.300 -0.178 0.000 1.240 33 D CA -0.326 53.607 54.000 -0.112 0.000 0.801 33 D CB 2.104 42.843 40.800 -0.100 0.000 1.556 33 D HN 0.823 nan 8.370 nan 0.000 0.462 34 N N 2.107 120.765 118.700 -0.070 0.000 2.203 34 N HA 0.052 4.792 4.740 -0.001 0.000 0.207 34 N C 0.539 176.178 175.510 0.214 0.000 1.130 34 N CA -0.144 52.944 53.050 0.064 0.000 0.861 34 N CB -0.407 38.142 38.487 0.104 0.000 1.005 34 N HN 0.547 nan 8.380 nan 0.000 0.507 35 F N -1.016 119.025 119.950 0.151 0.000 3.006 35 F HA -0.309 4.217 4.527 -0.001 0.000 0.289 35 F C 1.606 177.469 175.800 0.105 0.000 0.772 35 F CA 0.824 58.887 58.000 0.106 0.000 1.162 35 F CB -2.250 36.785 39.000 0.059 0.000 1.382 35 F HN 0.369 nan 8.300 nan 0.000 0.406 36 H N 0.569 119.738 119.070 0.165 0.000 2.387 36 H HA -0.106 4.449 4.556 -0.001 0.000 0.299 36 H C 1.562 176.966 175.328 0.127 0.000 1.099 36 H CA 2.465 58.587 56.048 0.124 0.000 1.315 36 H CB 0.072 29.877 29.762 0.071 0.000 1.380 36 H HN 0.274 nan 8.280 nan 0.000 0.513 37 N N -0.073 118.667 118.700 0.067 0.000 2.588 37 N HA 0.361 5.100 4.740 -0.001 0.000 0.298 37 N C -1.818 173.775 175.510 0.139 0.000 1.718 37 N CA 0.447 53.517 53.050 0.033 0.000 0.888 37 N CB 0.911 39.463 38.487 0.109 0.000 1.389 37 N HN 0.477 nan 8.380 nan 0.000 0.491 38 A N 0.162 123.102 122.820 0.200 0.000 2.488 38 A HA 0.488 4.807 4.320 -0.001 0.000 0.298 38 A C -1.367 176.441 177.584 0.375 0.000 1.044 38 A CA -0.718 51.475 52.037 0.260 0.000 0.693 38 A CB 0.585 19.680 19.000 0.158 0.000 1.272 38 A HN 0.256 nan 8.150 nan 0.000 0.402 39 F N 2.814 122.887 119.950 0.206 0.000 2.484 39 F HA 0.414 4.940 4.527 -0.001 0.000 0.360 39 F C 1.257 177.107 175.800 0.083 0.000 1.101 39 F CA 0.108 58.193 58.000 0.141 0.000 1.251 39 F CB 0.840 39.950 39.000 0.183 0.000 1.132 39 F HN 0.807 nan 8.300 nan 0.000 0.570 40 R N 2.887 122.739 120.500 -1.080 0.000 2.060 40 R HA 0.310 4.650 4.340 -0.001 0.000 0.206 40 R C 1.397 177.089 176.300 -1.014 0.000 1.226 40 R CA 0.743 56.222 56.100 -1.034 0.000 1.002 40 R CB -0.863 28.815 30.300 -1.036 0.000 0.791 40 R HN 0.987 nan 8.270 nan 0.000 0.489 41 G N -2.484 105.694 108.800 -1.037 0.000 2.391 41 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.204 41 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.204 41 G C 0.792 175.562 174.900 -0.216 0.000 1.012 41 G CA 0.132 44.991 45.100 -0.401 0.000 0.651 41 G HN 0.846 nan 8.290 nan 0.000 0.494 42 G N -0.645 107.993 108.800 -0.270 0.000 2.218 42 G HA2 0.264 4.223 3.960 -0.001 0.000 0.216 42 G HA3 0.264 4.223 3.960 -0.001 0.000 0.216 42 G C 1.426 176.257 174.900 -0.114 0.000 0.994 42 G CA 1.049 46.047 45.100 -0.170 0.000 0.637 42 G HN 2.041 nan 8.290 nan 0.000 0.505 43 G N 0.054 108.789 108.800 -0.107 0.000 2.531 43 G HA2 0.572 4.531 3.960 -0.001 0.000 0.281 43 G HA3 0.572 4.531 3.960 -0.001 0.000 0.281 43 G C 1.429 176.298 174.900 -0.052 0.000 1.382 43 G CA 0.998 46.060 45.100 -0.063 0.000 1.045 43 G HN 1.231 nan 8.290 nan 0.000 0.533 44 S N -1.545 114.147 115.700 -0.014 0.000 2.453 44 S HA 0.150 4.619 4.470 -0.001 0.000 0.231 44 S C 0.871 175.488 174.600 0.028 0.000 1.005 44 S CA 0.263 58.490 58.200 0.046 0.000 0.949 44 S CB -0.372 62.872 63.200 0.074 0.000 0.774 44 S HN 0.278 nan 8.310 nan 0.000 0.510 45 L N 1.184 122.340 121.223 -0.111 0.000 2.322 45 L HA 0.582 4.922 4.340 -0.001 0.000 0.269 45 L C -2.714 173.982 176.870 -0.290 0.000 1.012 45 L CA -3.014 51.627 54.840 -0.332 0.000 0.815 45 L CB 1.559 43.461 42.059 -0.261 0.000 1.295 45 L HN -0.101 nan 8.230 nan 0.000 0.438 46 P HA 0.047 nan 4.420 nan 0.000 0.271 46 P C 0.137 177.302 177.300 -0.226 0.000 1.218 46 P CA -0.214 62.819 63.100 -0.111 0.000 0.780 46 P CB 0.865 32.460 31.700 -0.176 0.000 0.901 47 E N 2.540 122.633 120.200 -0.178 0.000 2.097 47 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 47 E C 1.688 178.012 176.600 -0.461 0.000 1.000 47 E CA 2.471 58.755 56.400 -0.195 0.000 0.804 47 E CB -0.738 29.031 29.700 0.116 0.000 0.740 47 E HN 0.436 nan 8.360 nan 0.000 0.454 48 S N 0.138 115.387 115.700 -0.752 0.000 2.365 48 S HA -0.207 4.262 4.470 -0.001 0.000 0.225 48 S C 2.094 176.470 174.600 -0.373 0.000 1.039 48 S CA 1.594 59.351 58.200 -0.739 0.000 1.033 48 S CB -0.759 62.105 63.200 -0.560 0.000 0.887 48 S HN 0.382 nan 8.310 nan 0.000 0.447 49 L N 0.722 121.756 121.223 -0.315 0.000 2.240 49 L HA 0.119 4.459 4.340 -0.001 0.000 0.211 49 L C 3.092 179.849 176.870 -0.187 0.000 1.106 49 L CA 1.009 55.707 54.840 -0.237 0.000 0.793 49 L CB -0.516 41.390 42.059 -0.255 0.000 0.927 49 L HN 0.320 nan 8.230 nan 0.000 0.446 50 R N 0.781 121.169 120.500 -0.187 0.000 2.081 50 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 50 R C 2.445 178.689 176.300 -0.093 0.000 1.131 50 R CA 1.350 57.378 56.100 -0.120 0.000 0.960 50 R CB 0.005 30.245 30.300 -0.099 0.000 0.856 50 R HN 0.308 nan 8.270 nan 0.000 0.436 51 R N -0.384 120.051 120.500 -0.107 0.000 2.090 51 R HA -0.041 4.298 4.340 -0.001 0.000 0.228 51 R C 2.275 178.512 176.300 -0.105 0.000 1.110 51 R CA 1.176 57.235 56.100 -0.068 0.000 0.973 51 R CB -0.201 30.092 30.300 -0.011 0.000 0.869 51 R HN 0.086 nan 8.270 nan 0.000 0.440 52 V N 1.527 121.350 119.914 -0.152 0.000 2.407 52 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 52 V C 2.325 178.352 176.094 -0.112 0.000 1.055 52 V CA 1.718 63.917 62.300 -0.169 0.000 1.049 52 V CB -0.453 31.260 31.823 -0.184 0.000 0.662 52 V HN 0.371 nan 8.190 nan 0.000 0.455 53 Q N -0.519 119.230 119.800 -0.086 0.000 2.084 53 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 53 Q C 2.325 178.300 176.000 -0.040 0.000 0.978 53 Q CA 1.820 57.592 55.803 -0.053 0.000 0.844 53 Q CB -0.166 28.547 28.738 -0.043 0.000 0.898 53 Q HN 0.701 nan 8.270 nan 0.000 0.426 54 E N 0.489 120.664 120.200 -0.042 0.000 2.051 54 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 54 E C 2.083 178.669 176.600 -0.024 0.000 0.991 54 E CA 0.899 57.285 56.400 -0.024 0.000 0.799 54 E CB -0.074 29.616 29.700 -0.016 0.000 0.748 54 E HN 0.301 nan 8.360 nan 0.000 0.449 55 L N 0.450 121.644 121.223 -0.049 0.000 2.141 55 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 55 L C 2.759 179.612 176.870 -0.028 0.000 1.094 55 L CA 1.565 56.376 54.840 -0.049 0.000 0.763 55 L CB -0.486 41.485 42.059 -0.147 0.000 0.908 55 L HN 0.312 nan 8.230 nan 0.000 0.437 56 T N -4.560 109.972 114.554 -0.037 0.000 3.040 56 T HA 0.187 4.536 4.350 -0.001 0.000 0.252 56 T C 1.481 176.182 174.700 0.001 0.000 1.064 56 T CA 0.491 62.584 62.100 -0.011 0.000 1.110 56 T CB 0.435 69.293 68.868 -0.017 0.000 0.921 56 T HN 0.389 nan 8.240 nan 0.000 0.480 57 G N 1.909 110.707 108.800 -0.005 0.000 2.176 57 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.252 57 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.252 57 G C -0.064 174.838 174.900 0.004 0.000 1.024 57 G CA 0.002 45.103 45.100 0.002 0.000 0.755 57 G HN 0.752 nan 8.290 nan 0.000 0.507 58 R N -0.402 120.099 120.500 0.001 0.000 2.744 58 R HA 0.594 4.933 4.340 -0.001 0.000 0.279 58 R C -0.303 175.999 176.300 0.004 0.000 0.977 58 R CA -0.671 55.433 56.100 0.007 0.000 0.906 58 R CB 1.645 31.954 30.300 0.014 0.000 1.197 58 R HN 0.155 nan 8.270 nan 0.000 0.463 59 S N 1.001 116.708 115.700 0.012 0.000 2.565 59 S HA 0.231 4.700 4.470 -0.001 0.000 0.276 59 S C -0.084 174.526 174.600 0.018 0.000 1.326 59 S CA -0.609 57.599 58.200 0.015 0.000 1.045 59 S CB 1.265 64.480 63.200 0.025 0.000 0.918 59 S HN 0.239 nan 8.310 nan 0.000 0.505 60 V N 3.296 123.220 119.914 0.016 0.000 2.334 60 V HA 0.267 4.387 4.120 -0.001 0.000 0.281 60 V C 0.234 176.365 176.094 0.062 0.000 1.016 60 V CA -0.587 61.727 62.300 0.024 0.000 0.832 60 V CB 1.141 32.961 31.823 -0.005 0.000 0.999 60 V HN 0.819 nan 8.190 nan 0.000 0.439 61 E N 3.716 123.952 120.200 0.060 0.000 2.313 61 E HA 0.461 4.811 4.350 -0.001 0.000 0.276 61 E C -1.210 175.475 176.600 0.143 0.000 1.031 61 E CA -0.154 56.295 56.400 0.082 0.000 0.857 61 E CB 1.476 31.179 29.700 0.005 0.000 1.040 61 E HN 0.530 nan 8.360 nan 0.000 0.408 62 F N 2.084 122.036 119.950 0.003 0.000 2.601 62 F HA 0.377 4.903 4.527 -0.001 0.000 0.309 62 F C -1.292 174.535 175.800 0.045 0.000 1.089 62 F CA -0.769 57.229 58.000 -0.003 0.000 0.940 62 F CB 1.973 40.969 39.000 -0.008 0.000 1.273 62 F HN 0.262 nan 8.300 nan 0.000 0.450 63 E N 3.725 123.351 120.200 -0.957 0.000 2.265 63 E HA 0.199 4.548 4.350 -0.001 0.000 0.262 63 E C -1.474 174.498 176.600 -1.047 0.000 0.889 63 E CA -0.530 55.454 56.400 -0.693 0.000 0.789 63 E CB 1.403 30.968 29.700 -0.225 0.000 1.221 63 E HN 0.673 nan 8.360 nan 0.000 0.414 64 E N 5.776 125.585 120.200 -0.652 0.000 2.324 64 E HA 0.404 4.754 4.350 -0.001 0.000 0.271 64 E C -0.509 176.015 176.600 -0.128 0.000 1.028 64 E CA -0.018 56.222 56.400 -0.266 0.000 0.890 64 E CB 0.325 30.189 29.700 0.275 0.000 1.004 64 E HN 0.629 nan 8.360 nan 0.000 0.431 65 M N 2.424 121.961 119.600 -0.105 0.000 2.853 65 M HA 0.354 4.833 4.480 -0.001 0.000 0.273 65 M C -1.990 174.305 176.300 -0.008 0.000 1.128 65 M CA -1.102 54.178 55.300 -0.032 0.000 0.814 65 M CB 1.683 34.262 32.600 -0.035 0.000 1.667 65 M HN 0.204 nan 8.290 nan 0.000 0.519 66 D N 1.771 122.184 120.400 0.021 0.000 2.192 66 D HA 0.472 5.111 4.640 -0.001 0.000 0.246 66 D C 0.961 177.279 176.300 0.030 0.000 1.042 66 D CA -0.554 53.464 54.000 0.030 0.000 0.847 66 D CB 1.804 42.627 40.800 0.038 0.000 1.186 66 D HN 0.808 nan 8.370 nan 0.000 0.461 67 I N 0.810 121.402 120.570 0.038 0.000 2.756 67 I HA -0.086 4.083 4.170 -0.001 0.000 0.262 67 I C 1.385 177.515 176.117 0.023 0.000 1.225 67 I CA 0.620 61.942 61.300 0.037 0.000 1.472 67 I CB -0.050 37.989 38.000 0.064 0.000 1.094 67 I HN 0.248 nan 8.210 nan 0.000 0.454 68 L N 0.849 122.086 121.223 0.024 0.000 2.552 68 L HA 0.079 4.418 4.340 -0.001 0.000 0.227 68 L C 0.555 177.436 176.870 0.017 0.000 1.146 68 L CA 0.392 55.242 54.840 0.017 0.000 0.858 68 L CB -0.431 41.638 42.059 0.016 0.000 0.969 68 L HN 0.238 nan 8.230 nan 0.000 0.451 69 D N 0.162 120.575 120.400 0.022 0.000 2.479 69 D HA 0.017 4.656 4.640 -0.001 0.000 0.218 69 D C 1.069 177.384 176.300 0.024 0.000 1.131 69 D CA -0.083 53.931 54.000 0.024 0.000 0.916 69 D CB 1.262 42.079 40.800 0.030 0.000 1.022 69 D HN 0.078 nan 8.370 nan 0.000 0.515 70 Q N 2.685 122.495 119.800 0.017 0.000 2.077 70 Q HA -0.136 4.203 4.340 -0.001 0.000 0.206 70 Q C 1.846 177.863 176.000 0.028 0.000 0.989 70 Q CA 2.355 58.166 55.803 0.014 0.000 0.853 70 Q CB -0.384 28.358 28.738 0.006 0.000 0.907 70 Q HN 0.537 nan 8.270 nan 0.000 0.418 71 G N -0.033 108.785 108.800 0.030 0.000 2.446 71 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 71 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 71 G C 1.498 176.428 174.900 0.050 0.000 1.168 71 G CA 1.060 46.183 45.100 0.038 0.000 0.771 71 G HN 0.563 nan 8.290 nan 0.000 0.551 72 A N 0.406 123.254 122.820 0.047 0.000 1.902 72 A HA 0.130 4.450 4.320 -0.001 0.000 0.217 72 A C 2.451 180.089 177.584 0.090 0.000 1.181 72 A CA 1.228 53.299 52.037 0.057 0.000 0.623 72 A CB -0.386 18.640 19.000 0.044 0.000 0.818 72 A HN 0.358 nan 8.150 nan 0.000 0.443 73 L N -0.980 120.297 121.223 0.090 0.000 2.046 73 L HA -0.258 4.081 4.340 -0.001 0.000 0.208 73 L C 2.886 179.862 176.870 0.176 0.000 1.077 73 L CA 1.845 56.772 54.840 0.145 0.000 0.747 73 L CB -0.456 41.638 42.059 0.059 0.000 0.896 73 L HN 0.559 nan 8.230 nan 0.000 0.432 74 Q N 0.532 120.396 119.800 0.106 0.000 2.061 74 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 74 Q C 2.231 178.314 176.000 0.139 0.000 0.984 74 Q CA 1.749 57.632 55.803 0.133 0.000 0.846 74 Q CB -0.047 28.763 28.738 0.121 0.000 0.902 74 Q HN 0.304 nan 8.270 nan 0.000 0.421 75 R N -0.320 120.245 120.500 0.108 0.000 2.096 75 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 75 R C 2.358 178.706 176.300 0.080 0.000 1.127 75 R CA 1.183 57.329 56.100 0.077 0.000 0.968 75 R CB -0.558 29.770 30.300 0.047 0.000 0.861 75 R HN 0.293 nan 8.270 nan 0.000 0.440 76 L N 0.165 121.482 121.223 0.157 0.000 2.017 76 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 76 L C 1.805 178.798 176.870 0.206 0.000 1.073 76 L CA 1.736 56.712 54.840 0.228 0.000 0.745 76 L CB -0.321 41.922 42.059 0.305 0.000 0.894 76 L HN -0.025 nan 8.230 nan 0.000 0.432 77 F N -0.081 119.874 119.950 0.007 0.000 2.365 77 F HA -0.100 4.427 4.527 -0.001 0.000 0.300 77 F C 2.284 177.945 175.800 -0.231 0.000 1.090 77 F CA 1.143 59.035 58.000 -0.180 0.000 1.408 77 F CB -0.378 38.158 39.000 -0.774 0.000 1.060 77 F HN 0.069 nan 8.300 nan 0.000 0.534 78 K N -0.142 120.271 120.400 0.022 0.000 2.186 78 K HA -0.105 4.214 4.320 -0.001 0.000 0.202 78 K C 2.047 178.583 176.600 -0.106 0.000 1.052 78 K CA 0.710 57.013 56.287 0.027 0.000 0.965 78 K CB -0.022 32.523 32.500 0.075 0.000 0.746 78 K HN 0.100 nan 8.250 nan 0.000 0.457 79 K N -0.047 120.234 120.400 -0.199 0.000 2.062 79 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 79 K C -0.151 176.054 176.600 -0.659 0.000 1.051 79 K CA 1.057 57.081 56.287 -0.439 0.000 0.941 79 K CB 0.200 32.346 32.500 -0.590 0.000 0.719 79 K HN -0.063 nan 8.250 nan 0.000 0.440 80 Y N -0.328 119.724 120.300 -0.414 0.000 2.528 80 Y HA 0.310 4.859 4.550 -0.001 0.000 0.335 80 Y C -0.352 175.064 175.900 -0.807 0.000 1.093 80 Y CA -1.100 56.596 58.100 -0.675 0.000 1.134 80 Y CB 2.252 40.004 38.460 -1.180 0.000 1.253 80 Y HN -0.241 nan 8.280 nan 0.000 0.478 81 S N 2.769 118.204 115.700 -0.443 0.000 2.434 81 S HA 0.453 4.922 4.470 -0.001 0.000 0.318 81 S C -0.931 173.464 174.600 -0.342 0.000 1.062 81 S CA -0.617 57.396 58.200 -0.312 0.000 1.116 81 S CB -0.653 62.472 63.200 -0.125 0.000 0.977 81 S HN 0.388 nan 8.310 nan 0.000 0.480 82 F N 2.816 122.718 119.950 -0.080 0.000 2.377 82 F HA 0.356 4.883 4.527 -0.001 0.000 0.328 82 F C 1.445 177.227 175.800 -0.029 0.000 1.094 82 F CA -0.861 57.076 58.000 -0.105 0.000 1.093 82 F CB 1.116 39.964 39.000 -0.253 0.000 1.214 82 F HN 0.506 nan 8.300 nan 0.000 0.518 83 M N 0.946 120.673 119.600 0.212 0.000 2.304 83 M HA 0.692 5.171 4.480 -0.001 0.000 0.281 83 M C -0.355 176.003 176.300 0.096 0.000 1.014 83 M CA 0.102 55.477 55.300 0.126 0.000 1.054 83 M CB 1.038 33.702 32.600 0.107 0.000 1.551 83 M HN 0.422 nan 8.290 nan 0.000 0.548 84 A N 0.364 123.242 122.820 0.096 0.000 2.597 84 A HA 0.707 5.026 4.320 -0.001 0.000 0.292 84 A C -1.542 176.024 177.584 -0.030 0.000 1.057 84 A CA -0.668 51.392 52.037 0.037 0.000 0.674 84 A CB 1.525 20.544 19.000 0.032 0.000 1.278 84 A HN 0.078 nan 8.150 nan 0.000 0.416 85 V N 1.403 121.302 119.914 -0.025 0.000 2.638 85 V HA 0.517 4.636 4.120 -0.001 0.000 0.306 85 V C -0.726 175.361 176.094 -0.013 0.000 1.052 85 V CA -0.202 62.058 62.300 -0.067 0.000 0.885 85 V CB 1.638 33.450 31.823 -0.018 0.000 0.999 85 V HN 0.688 nan 8.190 nan 0.000 0.424 86 I N 4.001 124.547 120.570 -0.040 0.000 2.355 86 I HA 0.365 4.534 4.170 -0.001 0.000 0.288 86 I C -0.609 175.451 176.117 -0.095 0.000 0.999 86 I CA -0.575 60.673 61.300 -0.087 0.000 1.163 86 I CB 1.173 39.112 38.000 -0.101 0.000 1.316 86 I HN 0.658 nan 8.210 nan 0.000 0.454 87 H N 6.718 125.658 119.070 -0.217 0.000 2.746 87 H HA 0.346 4.901 4.556 -0.001 0.000 0.269 87 H C -0.338 174.881 175.328 -0.182 0.000 1.248 87 H CA -0.701 55.291 56.048 -0.094 0.000 1.258 87 H CB 0.290 30.119 29.762 0.111 0.000 1.441 87 H HN 0.437 nan 8.280 nan 0.000 0.508 88 F N 2.141 122.070 119.950 -0.035 0.000 2.656 88 F HA 0.329 4.855 4.527 -0.001 0.000 0.291 88 F C 1.714 177.425 175.800 -0.148 0.000 1.122 88 F CA 0.400 58.335 58.000 -0.108 0.000 1.427 88 F CB -0.189 38.796 39.000 -0.025 0.000 1.125 88 F HN 0.537 nan 8.300 nan 0.000 0.583 89 A N 0.961 123.826 122.820 0.075 0.000 2.567 89 A HA 0.460 4.779 4.320 -0.001 0.000 0.240 89 A C 0.743 178.325 177.584 -0.002 0.000 1.053 89 A CA 1.077 53.166 52.037 0.086 0.000 0.755 89 A CB -0.850 18.264 19.000 0.190 0.000 0.978 89 A HN 0.539 nan 8.150 nan 0.000 0.507 90 G N 0.492 109.309 108.800 0.029 0.000 2.321 90 G HA2 0.437 4.396 3.960 -0.001 0.000 0.298 90 G HA3 0.437 4.396 3.960 -0.001 0.000 0.298 90 G C -1.227 173.649 174.900 -0.040 0.000 1.385 90 G CA -1.000 44.097 45.100 -0.005 0.000 0.856 90 G HN 0.821 nan 8.290 nan 0.000 0.584 91 L N 0.143 121.270 121.223 -0.159 0.000 2.325 91 L HA 0.624 4.964 4.340 -0.001 0.000 0.279 91 L C 0.981 177.863 176.870 0.020 0.000 1.054 91 L CA -0.698 53.970 54.840 -0.287 0.000 0.804 91 L CB 1.845 43.287 42.059 -1.030 0.000 1.200 91 L HN 0.925 nan 8.230 nan 0.000 0.436 92 K N 0.585 121.023 120.400 0.062 0.000 2.562 92 K HA 0.389 4.708 4.320 -0.001 0.000 0.201 92 K C -0.087 176.294 176.600 -0.366 0.000 1.131 92 K CA -0.351 55.785 56.287 -0.252 0.000 1.059 92 K CB 0.973 33.361 32.500 -0.188 0.000 0.913 92 K HN 0.453 nan 8.250 nan 0.000 0.563 93 A N 1.690 124.536 122.820 0.042 0.000 2.437 93 A HA 0.337 4.656 4.320 -0.001 0.000 0.303 93 A C 1.295 178.776 177.584 -0.171 0.000 1.324 93 A CA -0.615 51.407 52.037 -0.025 0.000 0.983 93 A CB 0.117 19.182 19.000 0.107 0.000 1.142 93 A HN 0.104 nan 8.150 nan 0.000 0.541 94 V N 3.903 123.679 119.914 -0.230 0.000 2.250 94 V HA -0.315 3.804 4.120 -0.001 0.000 0.250 94 V C 2.814 178.796 176.094 -0.187 0.000 1.060 94 V CA 2.775 64.959 62.300 -0.194 0.000 1.030 94 V CB -1.387 30.378 31.823 -0.097 0.000 0.643 94 V HN 0.911 nan 8.190 nan 0.000 0.445 95 G N -1.134 107.594 108.800 -0.120 0.000 2.440 95 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 95 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 95 G C 1.518 176.350 174.900 -0.113 0.000 1.154 95 G CA 0.941 45.985 45.100 -0.094 0.000 0.767 95 G HN 0.569 nan 8.290 nan 0.000 0.552 96 E N 0.491 120.627 120.200 -0.107 0.000 2.110 96 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 96 E C 2.962 179.395 176.600 -0.279 0.000 0.988 96 E CA 1.210 57.565 56.400 -0.076 0.000 0.804 96 E CB -0.091 29.663 29.700 0.090 0.000 0.745 96 E HN 0.581 nan 8.360 nan 0.000 0.458 97 S N 0.340 115.618 115.700 -0.702 0.000 2.370 97 S HA -0.139 4.330 4.470 -0.001 0.000 0.226 97 S C 2.166 176.511 174.600 -0.425 0.000 1.033 97 S CA 1.247 58.823 58.200 -1.040 0.000 1.011 97 S CB -0.552 61.912 63.200 -1.228 0.000 0.852 97 S HN 0.067 nan 8.310 nan 0.000 0.457 98 V N 1.883 121.639 119.914 -0.264 0.000 2.490 98 V HA -0.119 4.000 4.120 -0.001 0.000 0.250 98 V C 2.945 178.991 176.094 -0.080 0.000 1.061 98 V CA 1.777 63.996 62.300 -0.135 0.000 1.064 98 V CB -0.748 31.017 31.823 -0.096 0.000 0.670 98 V HN 0.514 nan 8.190 nan 0.000 0.461 99 Q N 0.265 120.018 119.800 -0.078 0.000 2.137 99 Q HA 0.017 4.357 4.340 -0.001 0.000 0.198 99 Q C 0.930 176.931 176.000 0.002 0.000 0.960 99 Q CA 0.929 56.716 55.803 -0.026 0.000 0.847 99 Q CB 0.020 28.751 28.738 -0.013 0.000 0.915 99 Q HN 0.526 nan 8.270 nan 0.000 0.448 100 K N 0.925 121.325 120.400 -0.001 0.000 3.022 100 K HA 0.229 4.548 4.320 -0.001 0.000 0.178 100 K C -2.126 174.521 176.600 0.078 0.000 1.089 100 K CA -1.372 54.953 56.287 0.064 0.000 0.916 100 K CB 1.572 34.141 32.500 0.115 0.000 1.159 100 K HN -0.090 nan 8.250 nan 0.000 0.592 101 P HA -0.209 nan 4.420 nan 0.000 0.216 101 P C 1.430 178.812 177.300 0.137 0.000 1.157 101 P CA 1.228 64.341 63.100 0.022 0.000 0.880 101 P CB 0.213 32.003 31.700 0.150 0.000 0.791 102 L N -0.590 120.759 121.223 0.211 0.000 2.127 102 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 102 L C 2.261 179.240 176.870 0.181 0.000 1.089 102 L CA 1.618 56.598 54.840 0.235 0.000 0.757 102 L CB -1.087 41.071 42.059 0.166 0.000 0.899 102 L HN -0.038 nan 8.230 nan 0.000 0.434 103 D N -0.760 119.735 120.400 0.157 0.000 2.117 103 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 103 D C 2.068 178.384 176.300 0.026 0.000 0.987 103 D CA 1.375 55.435 54.000 0.100 0.000 0.829 103 D CB -0.159 40.712 40.800 0.119 0.000 0.961 103 D HN 0.265 nan 8.370 nan 0.000 0.460 104 Y N -0.075 120.175 120.300 -0.085 0.000 2.163 104 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 104 Y C 2.319 178.151 175.900 -0.113 0.000 1.136 104 Y CA 0.959 58.968 58.100 -0.151 0.000 1.147 104 Y CB -0.855 37.438 38.460 -0.279 0.000 0.987 104 Y HN 0.135 nan 8.280 nan 0.000 0.509 105 Y N -0.682 119.729 120.300 0.184 0.000 2.224 105 Y HA -0.259 4.291 4.550 -0.001 0.000 0.289 105 Y C 2.750 178.694 175.900 0.074 0.000 1.146 105 Y CA 1.369 59.544 58.100 0.126 0.000 1.182 105 Y CB -0.262 38.277 38.460 0.132 0.000 0.983 105 Y HN -0.031 nan 8.280 nan 0.000 0.524 106 R N 0.333 120.944 120.500 0.184 0.000 2.070 106 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 106 R C 2.053 178.382 176.300 0.047 0.000 1.138 106 R CA 1.972 58.131 56.100 0.099 0.000 0.936 106 R CB -0.651 29.690 30.300 0.068 0.000 0.839 106 R HN 0.168 nan 8.270 nan 0.000 0.429 107 V N 1.940 121.844 119.914 -0.016 0.000 2.261 107 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 107 V C 1.951 178.048 176.094 0.004 0.000 1.047 107 V CA 2.078 64.347 62.300 -0.051 0.000 1.015 107 V CB -0.706 31.011 31.823 -0.177 0.000 0.642 107 V HN 0.423 nan 8.190 nan 0.000 0.446 108 N N 0.185 118.890 118.700 0.008 0.000 2.109 108 N HA -0.023 4.716 4.740 -0.001 0.000 0.188 108 N C 1.778 177.354 175.510 0.112 0.000 1.034 108 N CA 1.396 54.490 53.050 0.073 0.000 0.846 108 N CB -0.427 38.102 38.487 0.070 0.000 1.010 108 N HN 0.365 nan 8.380 nan 0.000 0.425 109 L N 0.058 121.363 121.223 0.137 0.000 2.034 109 L HA -0.018 4.321 4.340 -0.001 0.000 0.203 109 L C 2.191 179.098 176.870 0.061 0.000 1.074 109 L CA 1.126 56.037 54.840 0.118 0.000 0.748 109 L CB -1.060 41.107 42.059 0.180 0.000 0.905 109 L HN 0.101 nan 8.230 nan 0.000 0.439 110 T N 0.142 114.735 114.554 0.064 0.000 2.746 110 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 110 T C 1.847 176.557 174.700 0.016 0.000 1.039 110 T CA 1.407 63.524 62.100 0.029 0.000 1.142 110 T CB -0.610 68.278 68.868 0.033 0.000 0.866 110 T HN 0.567 nan 8.240 nan 0.000 0.444 111 G N 1.114 109.936 108.800 0.036 0.000 2.446 111 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 111 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 111 G C 1.728 176.636 174.900 0.012 0.000 1.168 111 G CA 1.488 46.611 45.100 0.038 0.000 0.771 111 G HN 0.453 nan 8.290 nan 0.000 0.551 112 T N 1.281 115.865 114.554 0.049 0.000 2.777 112 T HA -0.031 4.319 4.350 -0.001 0.000 0.266 112 T C 2.407 177.037 174.700 -0.117 0.000 1.040 112 T CA 0.957 63.039 62.100 -0.029 0.000 1.141 112 T CB -0.152 68.740 68.868 0.040 0.000 0.868 112 T HN 0.245 nan 8.240 nan 0.000 0.444 113 I N 1.114 121.635 120.570 -0.081 0.000 2.163 113 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 113 I C 2.895 178.957 176.117 -0.092 0.000 1.085 113 I CA 1.419 62.660 61.300 -0.098 0.000 1.347 113 I CB -0.416 37.539 38.000 -0.075 0.000 1.044 113 I HN 0.281 nan 8.210 nan 0.000 0.408 114 Q N 0.004 119.761 119.800 -0.072 0.000 2.084 114 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 114 Q C 2.346 178.286 176.000 -0.101 0.000 0.978 114 Q CA 1.584 57.346 55.803 -0.069 0.000 0.844 114 Q CB -0.315 28.398 28.738 -0.043 0.000 0.898 114 Q HN 0.422 nan 8.270 nan 0.000 0.426 115 L N 0.662 121.807 121.223 -0.131 0.000 2.046 115 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 115 L C 2.027 178.814 176.870 -0.138 0.000 1.077 115 L CA 1.523 56.260 54.840 -0.171 0.000 0.747 115 L CB -0.450 41.438 42.059 -0.285 0.000 0.896 115 L HN 0.153 nan 8.230 nan 0.000 0.432 116 L N -0.619 120.534 121.223 -0.116 0.000 2.046 116 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 116 L C 2.567 179.448 176.870 0.017 0.000 1.077 116 L CA 1.539 56.358 54.840 -0.036 0.000 0.747 116 L CB -0.719 41.237 42.059 -0.171 0.000 0.896 116 L HN 0.368 nan 8.230 nan 0.000 0.432 117 E N 0.104 120.276 120.200 -0.047 0.000 2.077 117 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 117 E C 2.292 178.865 176.600 -0.045 0.000 0.989 117 E CA 1.066 57.447 56.400 -0.031 0.000 0.800 117 E CB 0.010 29.680 29.700 -0.050 0.000 0.746 117 E HN 0.432 nan 8.360 nan 0.000 0.452 118 I N 0.743 121.235 120.570 -0.131 0.000 2.315 118 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 118 I C 2.421 178.365 176.117 -0.288 0.000 1.117 118 I CA 1.189 62.349 61.300 -0.233 0.000 1.404 118 I CB -0.563 37.161 38.000 -0.460 0.000 1.071 118 I HN 0.220 nan 8.210 nan 0.000 0.419 119 M N 0.408 119.851 119.600 -0.262 0.000 2.086 119 M HA -0.246 4.233 4.480 -0.001 0.000 0.261 119 M C 2.363 178.676 176.300 0.021 0.000 1.067 119 M CA 1.808 57.059 55.300 -0.082 0.000 1.116 119 M CB -0.470 32.201 32.600 0.118 0.000 1.348 119 M HN 0.111 nan 8.290 nan 0.000 0.407 120 K N 0.829 121.318 120.400 0.149 0.000 2.009 120 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 120 K C 2.008 178.626 176.600 0.029 0.000 1.049 120 K CA 1.720 58.106 56.287 0.165 0.000 0.929 120 K CB -0.227 32.422 32.500 0.249 0.000 0.714 120 K HN 0.252 nan 8.250 nan 0.000 0.440 121 A N 1.142 123.955 122.820 -0.011 0.000 1.917 121 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 121 A C 1.755 179.213 177.584 -0.211 0.000 1.182 121 A CA 1.689 53.657 52.037 -0.116 0.000 0.633 121 A CB -0.879 18.028 19.000 -0.155 0.000 0.819 121 A HN 0.520 nan 8.150 nan 0.000 0.448 122 H N -1.392 117.656 119.070 -0.036 0.000 2.539 122 H HA 0.231 4.787 4.556 -0.001 0.000 0.267 122 H C 1.551 176.910 175.328 0.053 0.000 0.982 122 H CA 0.539 56.619 56.048 0.053 0.000 1.146 122 H CB -0.024 29.859 29.762 0.202 0.000 1.382 122 H HN 0.679 nan 8.280 nan 0.000 0.577 123 G N 1.225 110.054 108.800 0.049 0.000 2.160 123 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.251 123 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.251 123 G C 0.302 175.182 174.900 -0.035 0.000 1.008 123 G CA 0.432 45.519 45.100 -0.021 0.000 0.724 123 G HN 0.266 nan 8.290 nan 0.000 0.514 124 V N 0.340 120.249 119.914 -0.008 0.000 2.219 124 V HA 0.288 4.407 4.120 -0.001 0.000 0.267 124 V C 0.753 176.652 176.094 -0.325 0.000 1.266 124 V CA -0.225 62.068 62.300 -0.012 0.000 1.270 124 V CB 0.585 32.579 31.823 0.285 0.000 1.356 124 V HN 0.374 nan 8.190 nan 0.000 0.490 125 K N 2.750 122.776 120.400 -0.623 0.000 2.758 125 K HA 0.349 4.669 4.320 -0.001 0.000 0.250 125 K C -0.268 175.857 176.600 -0.792 0.000 1.268 125 K CA -0.111 55.305 56.287 -1.452 0.000 1.228 125 K CB -0.008 31.444 32.500 -1.746 0.000 1.715 125 K HN 0.396 nan 8.250 nan 0.000 0.334 126 N N 2.023 120.496 118.700 -0.379 0.000 2.571 126 N HA 0.234 4.973 4.740 -0.001 0.000 0.286 126 N C -1.813 173.738 175.510 0.068 0.000 1.138 126 N CA -0.548 52.466 53.050 -0.060 0.000 0.859 126 N CB 1.862 40.325 38.487 -0.040 0.000 1.414 126 N HN 0.142 nan 8.380 nan 0.000 0.529 127 L N 1.950 123.289 121.223 0.193 0.000 2.370 127 L HA 0.684 5.024 4.340 -0.001 0.000 0.266 127 L C -1.387 175.568 176.870 0.142 0.000 1.002 127 L CA -0.689 54.270 54.840 0.199 0.000 0.818 127 L CB 2.128 44.386 42.059 0.331 0.000 1.325 127 L HN 0.153 nan 8.230 nan 0.000 0.418 128 V N 4.678 124.652 119.914 0.101 0.000 2.409 128 V HA 0.440 4.560 4.120 -0.001 0.000 0.291 128 V C -0.770 175.379 176.094 0.092 0.000 1.020 128 V CA -0.421 61.915 62.300 0.059 0.000 0.848 128 V CB 1.306 33.127 31.823 -0.002 0.000 0.990 128 V HN 0.655 nan 8.190 nan 0.000 0.430 129 F N 3.144 123.042 119.950 -0.087 0.000 2.458 129 F HA 0.513 5.039 4.527 -0.001 0.000 0.336 129 F C 0.719 176.388 175.800 -0.219 0.000 1.114 129 F CA -0.283 57.644 58.000 -0.121 0.000 0.987 129 F CB 1.822 40.773 39.000 -0.081 0.000 1.130 129 F HN 0.429 nan 8.300 nan 0.000 0.458 130 S N 4.550 119.542 115.700 -1.181 0.000 2.700 130 S HA 0.143 4.613 4.470 -0.001 0.000 0.321 130 S C 0.087 173.639 174.600 -1.747 0.000 1.161 130 S CA -0.292 57.177 58.200 -1.218 0.000 1.078 130 S CB 0.429 63.268 63.200 -0.601 0.000 1.302 130 S HN 0.670 nan 8.310 nan 0.000 0.540 131 S N 2.205 117.095 115.700 -1.349 0.000 2.623 131 S HA 0.808 5.278 4.470 -0.001 0.000 0.287 131 S C -0.084 174.092 174.600 -0.707 0.000 1.123 131 S CA -0.537 57.156 58.200 -0.845 0.000 1.016 131 S CB 1.401 64.387 63.200 -0.358 0.000 1.233 131 S HN 0.615 nan 8.310 nan 0.000 0.512 132 S N -1.171 114.265 115.700 -0.440 0.000 2.547 132 S HA 0.587 5.056 4.470 -0.001 0.000 0.270 132 S C 0.278 174.642 174.600 -0.393 0.000 1.150 132 S CA 0.041 58.034 58.200 -0.345 0.000 0.850 132 S CB 0.844 63.921 63.200 -0.205 0.000 1.118 132 S HN 1.123 nan 8.310 nan 0.000 0.461 133 A N 2.260 124.780 122.820 -0.500 0.000 2.186 133 A HA 0.051 4.371 4.320 -0.001 0.000 0.219 133 A C 1.778 179.166 177.584 -0.326 0.000 1.159 133 A CA 2.168 53.854 52.037 -0.586 0.000 0.680 133 A CB -1.322 16.894 19.000 -1.306 0.000 0.787 133 A HN 0.923 nan 8.150 nan 0.000 0.467 134 T N 0.119 114.518 114.554 -0.258 0.000 2.849 134 T HA -0.142 4.207 4.350 -0.001 0.000 0.270 134 T C 1.898 176.480 174.700 -0.196 0.000 1.066 134 T CA 1.626 63.627 62.100 -0.164 0.000 1.130 134 T CB -0.743 68.076 68.868 -0.082 0.000 0.864 134 T HN 0.745 nan 8.240 nan 0.000 0.481 135 V N -1.131 118.607 119.914 -0.292 0.000 2.720 135 V HA -0.141 3.978 4.120 -0.001 0.000 0.256 135 V C 1.826 177.756 176.094 -0.274 0.000 1.082 135 V CA 1.191 63.330 62.300 -0.269 0.000 1.101 135 V CB -1.441 30.247 31.823 -0.224 0.000 0.693 135 V HN 0.542 nan 8.190 nan 0.000 0.479 136 Y N 2.182 122.384 120.300 -0.164 0.000 2.509 136 Y HA 0.407 4.956 4.550 -0.002 0.000 0.293 136 Y C 1.983 177.803 175.900 -0.133 0.000 1.133 136 Y CA 0.538 58.540 58.100 -0.163 0.000 1.283 136 Y CB -0.365 37.859 38.460 -0.393 0.000 1.001 136 Y HN 0.605 nan 8.280 nan 0.000 0.555 137 G N 0.876 109.664 108.800 -0.021 0.000 2.645 137 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.239 137 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.239 137 G C -0.620 174.268 174.900 -0.021 0.000 1.331 137 G CA -0.321 44.758 45.100 -0.034 0.000 0.890 137 G HN 0.470 nan 8.290 nan 0.000 0.572 138 N N 2.286 120.981 118.700 -0.009 0.000 2.440 138 N HA 0.363 5.103 4.740 -0.001 0.000 0.265 138 N C -2.453 173.054 175.510 -0.005 0.000 1.239 138 N CA -0.738 52.306 53.050 -0.011 0.000 0.909 138 N CB 0.531 39.023 38.487 0.008 0.000 1.066 138 N HN 0.326 nan 8.380 nan 0.000 0.474 139 P HA -0.070 nan 4.420 nan 0.000 0.262 139 P C -0.119 177.204 177.300 0.039 0.000 1.182 139 P CA 0.394 63.420 63.100 -0.123 0.000 0.761 139 P CB 0.573 32.128 31.700 -0.242 0.000 0.795 140 Q N 1.843 121.781 119.800 0.231 0.000 2.376 140 Q HA 0.049 4.388 4.340 -0.001 0.000 0.206 140 Q C -0.089 176.021 176.000 0.183 0.000 0.921 140 Q CA 0.742 56.617 55.803 0.119 0.000 0.911 140 Q CB 0.032 28.765 28.738 -0.009 0.000 1.032 140 Q HN 0.650 nan 8.270 nan 0.000 0.510 141 Y N -3.195 117.167 120.300 0.103 0.000 2.713 141 Y HA 0.636 5.185 4.550 -0.002 0.000 0.335 141 Y C -1.721 174.142 175.900 -0.063 0.000 1.222 141 Y CA -1.566 56.545 58.100 0.018 0.000 1.061 141 Y CB 0.991 39.458 38.460 0.011 0.000 1.314 141 Y HN -0.265 nan 8.280 nan 0.000 0.453 142 L N 2.780 124.052 121.223 0.083 0.000 2.445 142 L HA 0.657 4.997 4.340 -0.001 0.000 0.262 142 L C -2.405 174.459 176.870 -0.011 0.000 0.974 142 L CA -1.920 52.807 54.840 -0.189 0.000 0.822 142 L CB 2.676 44.509 42.059 -0.375 0.000 1.339 142 L HN 0.616 nan 8.230 nan 0.000 0.409 143 P HA 0.254 nan 4.420 nan 0.000 0.274 143 P C -1.073 176.125 177.300 -0.170 0.000 1.246 143 P CA -0.413 62.533 63.100 -0.257 0.000 0.795 143 P CB 0.759 32.459 31.700 0.001 0.000 1.006 144 L N 1.951 122.984 121.223 -0.317 0.000 2.260 144 L HA 0.238 4.577 4.340 -0.001 0.000 0.289 144 L C 0.901 177.641 176.870 -0.216 0.000 1.057 144 L CA -0.562 54.009 54.840 -0.449 0.000 0.811 144 L CB 0.336 41.946 42.059 -0.749 0.000 1.184 144 L HN 0.460 nan 8.230 nan 0.000 0.429 145 D N 1.388 121.758 120.400 -0.050 0.000 2.387 145 D HA 0.119 4.758 4.640 -0.001 0.000 0.255 145 D C 0.539 176.919 176.300 0.134 0.000 1.081 145 D CA -0.682 53.375 54.000 0.094 0.000 0.994 145 D CB 1.118 42.021 40.800 0.172 0.000 1.127 145 D HN 0.324 nan 8.370 nan 0.000 0.513 146 E N 0.083 120.426 120.200 0.237 0.000 2.209 146 E HA -0.081 4.268 4.350 -0.001 0.000 0.196 146 E C 1.675 178.463 176.600 0.313 0.000 0.993 146 E CA 1.679 58.270 56.400 0.319 0.000 0.819 146 E CB -0.350 29.475 29.700 0.208 0.000 0.745 146 E HN 0.586 nan 8.360 nan 0.000 0.477 147 A N 0.627 123.593 122.820 0.243 0.000 2.235 147 A HA -0.078 4.241 4.320 -0.001 0.000 0.208 147 A C 0.759 178.507 177.584 0.273 0.000 1.172 147 A CA 0.011 52.177 52.037 0.216 0.000 0.786 147 A CB -0.516 18.578 19.000 0.157 0.000 0.804 147 A HN 0.257 nan 8.150 nan 0.000 0.479 148 H N 1.348 120.531 119.070 0.188 0.000 2.815 148 H HA 0.171 4.726 4.556 -0.001 0.000 0.350 148 H C -2.513 172.926 175.328 0.184 0.000 1.080 148 H CA -1.600 54.495 56.048 0.080 0.000 1.433 148 H CB 0.646 30.131 29.762 -0.462 0.000 1.432 148 H HN 0.045 nan 8.280 nan 0.000 0.592 149 P HA -0.029 nan 4.420 nan 0.000 0.266 149 P C -0.506 176.951 177.300 0.262 0.000 1.193 149 P CA 0.332 63.487 63.100 0.092 0.000 0.770 149 P CB 0.403 32.056 31.700 -0.078 0.000 0.836 150 T N -1.119 113.498 114.554 0.104 0.000 2.930 150 T HA 0.785 5.134 4.350 -0.001 0.000 0.290 150 T C 0.134 174.524 174.700 -0.516 0.000 1.052 150 T CA -0.105 61.965 62.100 -0.050 0.000 1.017 150 T CB 1.725 70.632 68.868 0.065 0.000 1.137 150 T HN 0.778 nan 8.240 nan 0.000 0.511 151 G N -0.365 107.838 108.800 -0.994 0.000 2.566 151 G HA2 0.382 4.342 3.960 -0.001 0.000 0.599 151 G HA3 0.382 4.342 3.960 -0.001 0.000 0.599 151 G C 0.509 175.060 174.900 -0.582 0.000 1.292 151 G CA 0.207 44.372 45.100 -1.559 0.000 0.922 151 G HN 2.481 nan 8.290 nan 0.000 0.514 152 G N -1.998 106.570 108.800 -0.386 0.000 2.295 152 G HA2 0.046 4.006 3.960 -0.001 0.000 0.287 152 G HA3 0.046 4.006 3.960 -0.001 0.000 0.287 152 G C 0.769 175.587 174.900 -0.137 0.000 1.055 152 G CA 1.028 46.030 45.100 -0.164 0.000 0.922 152 G HN 1.892 nan 8.290 nan 0.000 0.503 153 C N -0.127 119.080 119.300 -0.155 0.000 2.604 153 C HA 0.601 5.060 4.460 -0.001 0.000 0.396 153 C C 2.302 177.253 174.990 -0.064 0.000 1.282 153 C CA 0.332 59.278 59.018 -0.119 0.000 2.292 153 C CB 0.940 28.591 27.740 -0.149 0.000 2.633 153 C HN 0.851 nan 8.230 nan 0.000 0.620 154 T N -0.802 113.723 114.554 -0.049 0.000 3.035 154 T HA -0.002 4.347 4.350 -0.001 0.000 0.259 154 T C 0.334 175.019 174.700 -0.025 0.000 1.078 154 T CA 0.586 62.670 62.100 -0.027 0.000 1.132 154 T CB -0.402 68.455 68.868 -0.018 0.000 0.900 154 T HN 0.869 nan 8.240 nan 0.000 0.480 155 N N 0.354 119.031 118.700 -0.038 0.000 2.381 155 N HA 0.538 5.278 4.740 -0.001 0.000 0.294 155 N C -2.636 172.826 175.510 -0.079 0.000 1.216 155 N CA -2.305 50.715 53.050 -0.050 0.000 0.803 155 N CB 1.275 39.731 38.487 -0.052 0.000 1.372 155 N HN -0.278 nan 8.380 nan 0.000 0.500 156 P HA -0.142 nan 4.420 nan 0.000 0.218 156 P C 0.856 177.996 177.300 -0.266 0.000 1.148 156 P CA 1.112 64.067 63.100 -0.241 0.000 0.822 156 P CB -0.130 31.323 31.700 -0.411 0.000 0.784 157 Y N 0.784 120.904 120.300 -0.299 0.000 2.070 157 Y HA -0.185 4.364 4.550 -0.001 0.000 0.280 157 Y C 2.507 178.352 175.900 -0.092 0.000 1.148 157 Y CA 2.220 60.239 58.100 -0.135 0.000 1.125 157 Y CB -1.077 37.316 38.460 -0.111 0.000 0.975 157 Y HN -0.101 nan 8.280 nan 0.000 0.492 158 G N 0.154 108.776 108.800 -0.298 0.000 2.418 158 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 158 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 158 G C 1.614 176.324 174.900 -0.316 0.000 1.158 158 G CA 1.025 45.910 45.100 -0.358 0.000 0.771 158 G HN 0.387 nan 8.290 nan 0.000 0.545 159 K N 0.838 121.063 120.400 -0.291 0.000 2.032 159 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 159 K C 3.046 179.202 176.600 -0.741 0.000 1.048 159 K CA 1.629 57.626 56.287 -0.484 0.000 0.927 159 K CB -0.229 32.011 32.500 -0.433 0.000 0.712 159 K HN 0.467 nan 8.250 nan 0.000 0.441 160 S N 1.193 116.647 115.700 -0.411 0.000 2.383 160 S HA -0.151 4.318 4.470 -0.001 0.000 0.229 160 S C 1.871 176.380 174.600 -0.150 0.000 1.030 160 S CA 1.022 59.108 58.200 -0.191 0.000 1.002 160 S CB -0.119 63.058 63.200 -0.038 0.000 0.829 160 S HN 0.105 nan 8.310 nan 0.000 0.467 161 K N 0.619 120.880 120.400 -0.231 0.000 2.057 161 K HA 0.066 4.385 4.320 -0.001 0.000 0.206 161 K C 1.795 178.382 176.600 -0.023 0.000 1.050 161 K CA 1.112 57.337 56.287 -0.102 0.000 0.935 161 K CB -0.871 31.465 32.500 -0.273 0.000 0.715 161 K HN 0.562 nan 8.250 nan 0.000 0.439 162 F N 1.363 121.195 119.950 -0.196 0.000 2.102 162 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 162 F C 1.885 177.738 175.800 0.088 0.000 1.105 162 F CA 1.260 59.207 58.000 -0.089 0.000 1.239 162 F CB -0.353 38.585 39.000 -0.104 0.000 0.991 162 F HN -0.147 nan 8.300 nan 0.000 0.474 163 F N 0.768 120.531 119.950 -0.312 0.000 2.171 163 F HA -0.156 4.371 4.527 -0.001 0.000 0.300 163 F C 2.399 177.977 175.800 -0.370 0.000 1.090 163 F CA 0.887 58.650 58.000 -0.396 0.000 1.293 163 F CB -1.591 37.323 39.000 -0.144 0.000 1.013 163 F HN 0.053 nan 8.300 nan 0.000 0.486 164 I N -0.011 120.498 120.570 -0.102 0.000 2.179 164 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 164 I C 2.332 178.209 176.117 -0.400 0.000 1.088 164 I CA 1.304 62.430 61.300 -0.290 0.000 1.357 164 I CB -0.499 37.252 38.000 -0.415 0.000 1.051 164 I HN 0.121 nan 8.210 nan 0.000 0.409 165 E N 0.527 120.545 120.200 -0.304 0.000 2.070 165 E HA -0.245 4.104 4.350 -0.001 0.000 0.197 165 E C 2.134 178.553 176.600 -0.302 0.000 1.004 165 E CA 1.231 57.477 56.400 -0.258 0.000 0.805 165 E CB -0.104 29.516 29.700 -0.134 0.000 0.744 165 E HN 0.436 nan 8.360 nan 0.000 0.451 166 E N 0.417 120.378 120.200 -0.397 0.000 2.077 166 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 166 E C 2.107 178.525 176.600 -0.302 0.000 0.989 166 E CA 1.075 57.250 56.400 -0.375 0.000 0.800 166 E CB -0.265 29.127 29.700 -0.513 0.000 0.746 166 E HN 0.381 nan 8.360 nan 0.000 0.452 167 M N 0.031 119.447 119.600 -0.307 0.000 2.117 167 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 167 M C 2.428 178.531 176.300 -0.329 0.000 1.065 167 M CA 1.305 56.429 55.300 -0.292 0.000 1.114 167 M CB -0.420 32.016 32.600 -0.273 0.000 1.361 167 M HN 0.042 nan 8.290 nan 0.000 0.408 168 I N -0.356 119.998 120.570 -0.360 0.000 2.315 168 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 168 I C 2.571 178.499 176.117 -0.315 0.000 1.117 168 I CA 1.207 62.273 61.300 -0.391 0.000 1.404 168 I CB -0.416 37.358 38.000 -0.376 0.000 1.071 168 I HN 0.244 nan 8.210 nan 0.000 0.419 169 R N 0.776 121.129 120.500 -0.245 0.000 2.083 169 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 169 R C 1.906 178.096 176.300 -0.183 0.000 1.137 169 R CA 1.839 57.830 56.100 -0.183 0.000 0.951 169 R CB -0.470 29.740 30.300 -0.150 0.000 0.851 169 R HN 0.379 nan 8.270 nan 0.000 0.434 170 D N 0.753 121.030 120.400 -0.205 0.000 2.117 170 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 170 D C 1.851 178.024 176.300 -0.213 0.000 0.987 170 D CA 0.795 54.684 54.000 -0.185 0.000 0.829 170 D CB -0.290 40.400 40.800 -0.183 0.000 0.961 170 D HN 0.055 nan 8.370 nan 0.000 0.460 171 L N 0.779 121.816 121.223 -0.310 0.000 2.017 171 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 171 L C 2.178 178.829 176.870 -0.364 0.000 1.073 171 L CA 1.588 56.175 54.840 -0.422 0.000 0.745 171 L CB -0.692 40.938 42.059 -0.714 0.000 0.894 171 L HN 0.053 nan 8.230 nan 0.000 0.432 172 C N -0.845 118.272 119.300 -0.305 0.000 2.425 172 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 172 C C 2.751 177.710 174.990 -0.050 0.000 1.280 172 C CA 0.899 59.846 59.018 -0.119 0.000 1.744 172 C CB -0.844 26.853 27.740 -0.070 0.000 1.989 172 C HN 0.696 nan 8.230 nan 0.000 0.491 173 Q N 1.704 121.455 119.800 -0.082 0.000 2.079 173 Q HA -0.038 4.301 4.340 -0.001 0.000 0.200 173 Q C 2.108 178.086 176.000 -0.038 0.000 0.974 173 Q CA 2.304 58.076 55.803 -0.051 0.000 0.840 173 Q CB -0.469 28.230 28.738 -0.065 0.000 0.898 173 Q HN 0.582 nan 8.270 nan 0.000 0.430 174 A N -0.365 122.419 122.820 -0.059 0.000 2.014 174 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 174 A C 0.462 178.051 177.584 0.008 0.000 1.163 174 A CA 1.233 53.248 52.037 -0.038 0.000 0.652 174 A CB -0.009 18.953 19.000 -0.065 0.000 0.808 174 A HN 0.392 nan 8.150 nan 0.000 0.449 175 D N -1.121 119.305 120.400 0.044 0.000 2.402 175 D HA 0.252 4.891 4.640 -0.001 0.000 0.252 175 D C 0.328 176.726 176.300 0.163 0.000 1.294 175 D CA -0.474 53.604 54.000 0.131 0.000 0.948 175 D CB 0.730 41.681 40.800 0.251 0.000 1.202 175 D HN -0.163 nan 8.370 nan 0.000 0.561 176 K N 1.003 121.464 120.400 0.102 0.000 2.442 176 K HA -0.048 4.271 4.320 -0.001 0.000 0.198 176 K C 1.634 178.299 176.600 0.109 0.000 1.044 176 K CA 0.933 57.275 56.287 0.092 0.000 0.948 176 K CB -0.427 32.106 32.500 0.055 0.000 0.762 176 K HN 0.598 nan 8.250 nan 0.000 0.472 177 T N -3.428 111.196 114.554 0.115 0.000 3.055 177 T HA -0.056 4.293 4.350 -0.001 0.000 0.265 177 T C 0.708 175.448 174.700 0.067 0.000 1.111 177 T CA -0.328 61.810 62.100 0.063 0.000 1.118 177 T CB -0.148 68.725 68.868 0.008 0.000 0.909 177 T HN 0.067 nan 8.240 nan 0.000 0.501 178 W N 2.731 124.031 121.300 -0.000 0.000 2.170 178 W HA 0.429 5.089 4.660 -0.001 0.000 0.336 178 W C 0.037 176.558 176.519 0.003 0.000 1.283 178 W CA -0.369 56.976 57.345 -0.001 0.000 1.224 178 W CB 0.446 29.895 29.460 -0.018 0.000 1.132 178 W HN 0.089 nan 8.180 nan 0.000 0.571 179 N N 2.408 121.275 118.700 0.278 0.000 2.346 179 N HA 0.640 5.379 4.740 -0.001 0.000 0.289 179 N C -1.141 174.526 175.510 0.261 0.000 1.027 179 N CA -0.462 52.706 53.050 0.197 0.000 0.864 179 N CB 1.540 40.089 38.487 0.103 0.000 1.370 179 N HN 0.349 nan 8.380 nan 0.000 0.481 180 V N 0.375 120.406 119.914 0.195 0.000 2.777 180 V HA 0.570 4.689 4.120 -0.001 0.000 0.306 180 V C -0.691 175.458 176.094 0.090 0.000 1.112 180 V CA -0.752 61.648 62.300 0.167 0.000 0.917 180 V CB 2.267 34.165 31.823 0.124 0.000 1.018 180 V HN 0.268 nan 8.190 nan 0.000 0.426 181 V N 5.916 125.883 119.914 0.089 0.000 2.378 181 V HA 0.550 4.669 4.120 -0.001 0.000 0.288 181 V C -0.097 176.025 176.094 0.046 0.000 1.016 181 V CA -0.634 61.705 62.300 0.065 0.000 0.840 181 V CB 1.248 33.139 31.823 0.114 0.000 0.994 181 V HN 0.727 nan 8.190 nan 0.000 0.431 182 L N 6.296 127.522 121.223 0.004 0.000 2.264 182 L HA 0.566 4.905 4.340 -0.001 0.000 0.289 182 L C -0.587 176.255 176.870 -0.047 0.000 1.044 182 L CA -0.395 54.462 54.840 0.029 0.000 0.807 182 L CB 1.099 43.182 42.059 0.040 0.000 1.192 182 L HN 0.417 nan 8.230 nan 0.000 0.425 183 L N 4.692 125.838 121.223 -0.129 0.000 2.276 183 L HA 0.448 4.787 4.340 -0.001 0.000 0.286 183 L C 0.168 176.875 176.870 -0.271 0.000 1.024 183 L CA -0.448 54.313 54.840 -0.132 0.000 0.826 183 L CB 1.138 43.127 42.059 -0.117 0.000 1.211 183 L HN 0.562 nan 8.230 nan 0.000 0.422 184 R N 3.338 123.781 120.500 -0.095 0.000 2.296 184 R HA 0.295 4.634 4.340 -0.001 0.000 0.327 184 R C -1.061 175.285 176.300 0.076 0.000 1.137 184 R CA -0.628 55.386 56.100 -0.144 0.000 1.020 184 R CB 0.196 30.436 30.300 -0.101 0.000 1.110 184 R HN 0.318 nan 8.270 nan 0.000 0.499 185 Y N 2.118 122.399 120.300 -0.031 0.000 2.397 185 Y HA 0.069 4.619 4.550 -0.001 0.000 0.335 185 Y C 1.068 176.970 175.900 0.005 0.000 1.213 185 Y CA -0.764 57.382 58.100 0.076 0.000 1.391 185 Y CB 0.074 38.568 38.460 0.056 0.000 1.293 185 Y HN 0.367 nan 8.280 nan 0.000 0.557 186 F N 0.625 120.715 119.950 0.232 0.000 2.491 186 F HA 0.182 4.708 4.527 -0.001 0.000 0.223 186 F C 0.399 176.261 175.800 0.103 0.000 1.222 186 F CA -0.177 57.902 58.000 0.132 0.000 0.954 186 F CB 0.026 39.084 39.000 0.096 0.000 1.085 186 F HN 0.282 nan 8.300 nan 0.000 0.641 187 N N 0.986 119.823 118.700 0.227 0.000 2.707 187 N HA 0.295 5.035 4.740 -0.001 0.000 0.235 187 N C -2.838 172.800 175.510 0.213 0.000 1.028 187 N CA -1.510 51.615 53.050 0.126 0.000 0.906 187 N CB 0.852 39.249 38.487 -0.149 0.000 1.131 187 N HN -0.138 nan 8.380 nan 0.000 0.509 188 P HA 0.067 nan 4.420 nan 0.000 0.267 188 P C -0.147 177.297 177.300 0.239 0.000 1.205 188 P CA 0.019 63.204 63.100 0.142 0.000 0.765 188 P CB 0.828 32.532 31.700 0.007 0.000 0.828 189 T N 0.232 114.883 114.554 0.161 0.000 2.816 189 T HA 0.743 5.092 4.350 -0.001 0.000 0.299 189 T C -0.090 174.560 174.700 -0.083 0.000 1.230 189 T CA 0.092 62.275 62.100 0.138 0.000 1.007 189 T CB 1.448 70.416 68.868 0.166 0.000 1.289 189 T HN 0.712 nan 8.240 nan 0.000 0.508 190 G N 0.320 109.060 108.800 -0.099 0.000 2.660 190 G HA2 0.488 4.447 3.960 -0.001 0.000 0.247 190 G HA3 0.488 4.447 3.960 -0.001 0.000 0.247 190 G C -0.329 174.474 174.900 -0.163 0.000 1.328 190 G CA -0.180 44.731 45.100 -0.315 0.000 0.884 190 G HN 2.271 nan 8.290 nan 0.000 0.531 191 A N -1.608 121.146 122.820 -0.111 0.000 2.586 191 A HA 0.744 5.063 4.320 -0.001 0.000 0.290 191 A C -0.234 177.565 177.584 0.358 0.000 1.086 191 A CA 0.441 52.552 52.037 0.124 0.000 0.665 191 A CB 0.918 19.968 19.000 0.083 0.000 1.279 191 A HN 1.982 nan 8.150 nan 0.000 0.423 192 H N 0.775 120.121 119.070 0.461 0.000 2.948 192 H HA 0.205 4.761 4.556 -0.001 0.000 0.351 192 H C 1.468 176.917 175.328 0.201 0.000 1.079 192 H CA 0.837 57.061 56.048 0.292 0.000 1.407 192 H CB 1.212 31.043 29.762 0.115 0.000 1.373 192 H HN 0.812 nan 8.280 nan 0.000 0.605 193 A N 3.521 126.079 122.820 -0.436 0.000 2.076 193 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 193 A C 2.429 180.006 177.584 -0.013 0.000 1.160 193 A CA 1.648 53.576 52.037 -0.181 0.000 0.653 193 A CB -0.668 18.210 19.000 -0.202 0.000 0.801 193 A HN 0.799 nan 8.150 nan 0.000 0.455 194 S N -1.742 114.044 115.700 0.143 0.000 2.453 194 S HA 0.257 4.726 4.470 -0.001 0.000 0.231 194 S C 1.685 176.413 174.600 0.214 0.000 1.005 194 S CA 1.246 59.598 58.200 0.253 0.000 0.949 194 S CB -0.633 62.802 63.200 0.392 0.000 0.774 194 S HN 1.919 nan 8.310 nan 0.000 0.510 195 G N -0.141 108.812 108.800 0.255 0.000 2.184 195 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.264 195 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.264 195 G C 0.780 175.896 174.900 0.360 0.000 0.975 195 G CA 0.266 45.529 45.100 0.271 0.000 0.642 195 G HN 0.651 nan 8.290 nan 0.000 0.536 196 C N 0.264 119.745 119.300 0.301 0.000 2.514 196 C HA 0.547 5.006 4.460 -0.001 0.000 0.271 196 C C 1.274 176.483 174.990 0.365 0.000 1.399 196 C CA 0.763 59.962 59.018 0.301 0.000 1.765 196 C CB -1.361 26.485 27.740 0.176 0.000 1.893 196 C HN 0.728 nan 8.230 nan 0.000 0.531 197 I N -2.024 118.603 120.570 0.094 0.000 2.969 197 I HA 0.910 5.080 4.170 -0.001 0.000 0.307 197 I C -0.168 175.394 176.117 -0.925 0.000 1.149 197 I CA -0.358 60.759 61.300 -0.306 0.000 1.008 197 I CB 1.859 39.731 38.000 -0.212 0.000 1.232 197 I HN 0.133 nan 8.210 nan 0.000 0.435 198 G N 2.322 110.210 108.800 -1.520 0.000 2.341 198 G HA2 0.203 4.162 3.960 -0.001 0.000 0.299 198 G HA3 0.203 4.162 3.960 -0.001 0.000 0.299 198 G C -2.018 172.342 174.900 -0.900 0.000 1.274 198 G CA -0.788 43.442 45.100 -1.450 0.000 0.853 198 G HN 0.896 nan 8.290 nan 0.000 0.493 199 E N 0.023 119.771 120.200 -0.752 0.000 2.290 199 E HA 0.299 4.648 4.350 -0.001 0.000 0.277 199 E C -1.004 175.565 176.600 -0.051 0.000 1.035 199 E CA -0.188 55.819 56.400 -0.654 0.000 0.873 199 E CB 0.870 29.886 29.700 -1.139 0.000 1.029 199 E HN 0.293 nan 8.360 nan 0.000 0.419 200 D N 6.307 126.730 120.400 0.039 0.000 2.736 200 D HA 0.237 4.877 4.640 -0.001 0.000 0.293 200 D C -2.316 174.033 176.300 0.083 0.000 1.241 200 D CA -2.011 52.075 54.000 0.142 0.000 0.965 200 D CB 0.487 41.451 40.800 0.274 0.000 0.992 200 D HN 0.239 nan 8.370 nan 0.000 0.510 201 P HA 0.121 nan 4.420 nan 0.000 0.271 201 P C -0.445 176.866 177.300 0.019 0.000 1.216 201 P CA -0.264 62.847 63.100 0.019 0.000 0.776 201 P CB 0.757 32.457 31.700 -0.000 0.000 0.881 202 Q N 1.437 121.254 119.800 0.028 0.000 2.290 202 Q HA 0.522 4.862 4.340 -0.001 0.000 0.259 202 Q C 1.019 177.029 176.000 0.015 0.000 0.941 202 Q CA 0.267 56.083 55.803 0.021 0.000 0.912 202 Q CB 1.343 30.098 28.738 0.030 0.000 1.244 202 Q HN 0.885 nan 8.270 nan 0.000 0.441 203 G N 2.699 111.500 108.800 0.001 0.000 2.553 203 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.242 203 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.242 203 G C -0.328 174.574 174.900 0.004 0.000 1.277 203 G CA -0.806 44.298 45.100 0.006 0.000 0.910 203 G HN 0.537 nan 8.290 nan 0.000 0.576 204 I N 3.292 123.883 120.570 0.035 0.000 2.517 204 I HA 0.218 4.387 4.170 -0.001 0.000 0.285 204 I C -1.416 174.766 176.117 0.108 0.000 1.106 204 I CA -1.117 60.226 61.300 0.072 0.000 1.402 204 I CB 0.547 38.635 38.000 0.146 0.000 1.399 204 I HN 0.279 nan 8.210 nan 0.000 0.535 205 P HA 0.214 nan 4.420 nan 0.000 0.276 205 P C 0.055 177.484 177.300 0.215 0.000 1.230 205 P CA -0.340 62.839 63.100 0.133 0.000 0.776 205 P CB 0.788 32.549 31.700 0.102 0.000 0.888 206 N N 1.281 120.072 118.700 0.152 0.000 2.416 206 N HA -0.016 4.723 4.740 -0.001 0.000 0.177 206 N C 0.148 175.759 175.510 0.169 0.000 1.036 206 N CA 0.564 53.710 53.050 0.159 0.000 0.901 206 N CB -0.087 38.457 38.487 0.096 0.000 0.976 206 N HN 0.507 nan 8.380 nan 0.000 0.444 207 N N 0.473 119.261 118.700 0.146 0.000 2.515 207 N HA 0.098 4.837 4.740 -0.001 0.000 0.279 207 N C 1.100 176.696 175.510 0.143 0.000 1.164 207 N CA -0.537 52.599 53.050 0.144 0.000 0.982 207 N CB 1.623 40.189 38.487 0.131 0.000 1.170 207 N HN -0.111 nan 8.380 nan 0.000 0.474 208 L N 1.712 123.008 121.223 0.122 0.000 1.989 208 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 208 L C 1.693 178.600 176.870 0.061 0.000 1.071 208 L CA 1.827 56.700 54.840 0.055 0.000 0.749 208 L CB -0.335 41.753 42.059 0.048 0.000 0.890 208 L HN 0.655 nan 8.230 nan 0.000 0.431 209 M N -0.019 119.612 119.600 0.052 0.000 2.073 209 M HA -0.126 4.353 4.480 -0.001 0.000 0.258 209 M C 0.007 176.333 176.300 0.045 0.000 1.070 209 M CA 2.095 57.401 55.300 0.011 0.000 1.103 209 M CB -2.838 29.748 32.600 -0.023 0.000 1.321 209 M HN 0.230 nan 8.290 nan 0.000 0.405 210 P HA -0.163 nan 4.420 nan 0.000 0.218 210 P C 1.665 178.990 177.300 0.043 0.000 1.149 210 P CA 1.380 64.502 63.100 0.037 0.000 0.817 210 P CB -0.381 31.325 31.700 0.009 0.000 0.785 211 Y N 0.754 121.047 120.300 -0.012 0.000 2.163 211 Y HA -0.175 4.374 4.550 -0.001 0.000 0.288 211 Y C 2.399 178.285 175.900 -0.023 0.000 1.136 211 Y CA 1.256 59.346 58.100 -0.017 0.000 1.147 211 Y CB -0.952 37.489 38.460 -0.032 0.000 0.987 211 Y HN -0.309 nan 8.280 nan 0.000 0.509 212 V N -0.109 119.908 119.914 0.172 0.000 2.287 212 V HA -0.354 3.765 4.120 -0.001 0.000 0.248 212 V C 2.551 178.677 176.094 0.053 0.000 1.053 212 V CA 2.252 64.603 62.300 0.085 0.000 1.027 212 V CB -1.264 30.560 31.823 0.003 0.000 0.646 212 V HN 0.627 nan 8.190 nan 0.000 0.447 213 S N -0.351 115.386 115.700 0.061 0.000 2.382 213 S HA -0.302 4.167 4.470 -0.001 0.000 0.228 213 S C 1.895 176.547 174.600 0.087 0.000 1.027 213 S CA 1.676 59.949 58.200 0.120 0.000 0.991 213 S CB -0.529 62.764 63.200 0.156 0.000 0.823 213 S HN 0.697 nan 8.310 nan 0.000 0.469 214 Q N 0.376 120.159 119.800 -0.028 0.000 2.224 214 Q HA 0.014 4.354 4.340 -0.001 0.000 0.203 214 Q C 2.285 178.234 176.000 -0.084 0.000 0.970 214 Q CA 1.323 57.061 55.803 -0.109 0.000 0.865 214 Q CB -0.332 28.259 28.738 -0.245 0.000 0.922 214 Q HN 0.523 nan 8.270 nan 0.000 0.445 215 V N 0.632 120.518 119.914 -0.047 0.000 2.323 215 V HA -0.237 3.883 4.120 -0.001 0.000 0.244 215 V C 2.252 178.356 176.094 0.017 0.000 1.041 215 V CA 1.736 64.034 62.300 -0.004 0.000 1.025 215 V CB -0.875 30.985 31.823 0.063 0.000 0.656 215 V HN 0.374 nan 8.190 nan 0.000 0.451 216 A N -0.081 122.760 122.820 0.034 0.000 1.883 216 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 216 A C 2.121 179.802 177.584 0.162 0.000 1.186 216 A CA 2.211 54.258 52.037 0.017 0.000 0.624 216 A CB -0.630 18.312 19.000 -0.097 0.000 0.822 216 A HN 0.448 nan 8.150 nan 0.000 0.444 217 I N -0.876 119.853 120.570 0.264 0.000 2.916 217 I HA 0.080 4.250 4.170 -0.001 0.000 0.267 217 I C 1.553 177.709 176.117 0.065 0.000 1.263 217 I CA 1.195 62.617 61.300 0.202 0.000 1.471 217 I CB -0.281 37.732 38.000 0.022 0.000 1.089 217 I HN 0.600 nan 8.210 nan 0.000 0.468 218 G N 0.342 109.161 108.800 0.033 0.000 2.132 218 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.234 218 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.234 218 G C 1.338 176.219 174.900 -0.032 0.000 0.989 218 G CA 0.440 45.539 45.100 -0.001 0.000 0.676 218 G HN 0.431 nan 8.290 nan 0.000 0.522 219 R N -0.394 120.070 120.500 -0.059 0.000 2.161 219 R HA 0.131 4.471 4.340 -0.001 0.000 0.213 219 R C 0.899 177.140 176.300 -0.098 0.000 1.055 219 R CA 0.601 56.648 56.100 -0.089 0.000 0.996 219 R CB 0.022 30.249 30.300 -0.123 0.000 0.901 219 R HN 0.311 nan 8.270 nan 0.000 0.456 220 R N -0.051 120.387 120.500 -0.104 0.000 2.803 220 R HA 0.128 4.468 4.340 -0.001 0.000 0.276 220 R C -0.001 176.291 176.300 -0.012 0.000 0.978 220 R CA -0.505 55.540 56.100 -0.091 0.000 0.939 220 R CB 1.229 31.392 30.300 -0.228 0.000 1.179 220 R HN 0.094 nan 8.270 nan 0.000 0.472 221 E N 0.723 120.941 120.200 0.031 0.000 2.076 221 E HA 0.080 4.429 4.350 -0.001 0.000 0.190 221 E C -0.236 176.400 176.600 0.059 0.000 0.979 221 E CA 0.874 57.297 56.400 0.038 0.000 0.807 221 E CB 0.413 30.137 29.700 0.039 0.000 0.761 221 E HN 0.613 nan 8.360 nan 0.000 0.454 222 A N -0.067 122.822 122.820 0.114 0.000 2.599 222 A HA 0.482 4.801 4.320 -0.001 0.000 0.290 222 A C -1.884 175.833 177.584 0.222 0.000 1.101 222 A CA -0.757 51.357 52.037 0.129 0.000 0.674 222 A CB 0.886 19.933 19.000 0.078 0.000 1.277 222 A HN 0.146 nan 8.150 nan 0.000 0.419 223 L N 0.732 122.065 121.223 0.183 0.000 2.292 223 L HA 0.518 4.857 4.340 -0.001 0.000 0.284 223 L C -0.494 176.361 176.870 -0.025 0.000 1.065 223 L CA -0.084 54.805 54.840 0.082 0.000 0.806 223 L CB 0.587 42.674 42.059 0.046 0.000 1.175 223 L HN 0.639 nan 8.230 nan 0.000 0.431 224 N N 3.727 122.279 118.700 -0.248 0.000 2.414 224 N HA 0.351 5.090 4.740 -0.001 0.000 0.256 224 N C -1.130 174.139 175.510 -0.402 0.000 1.029 224 N CA -0.577 52.365 53.050 -0.180 0.000 0.948 224 N CB 1.498 39.936 38.487 -0.081 0.000 1.102 224 N HN 0.377 nan 8.380 nan 0.000 0.496 225 V N 3.988 123.804 119.914 -0.162 0.000 2.385 225 V HA 0.131 4.250 4.120 -0.001 0.000 0.269 225 V C -0.002 176.102 176.094 0.018 0.000 1.043 225 V CA -0.378 61.803 62.300 -0.198 0.000 0.906 225 V CB -0.301 31.461 31.823 -0.103 0.000 0.995 225 V HN 0.671 nan 8.190 nan 0.000 0.467 226 F N 4.671 124.636 119.950 0.025 0.000 2.685 226 F HA 0.454 4.980 4.527 -0.001 0.000 0.349 226 F C 1.324 177.229 175.800 0.174 0.000 1.294 226 F CA 0.241 58.284 58.000 0.071 0.000 1.201 226 F CB -0.143 38.890 39.000 0.055 0.000 1.615 226 F HN 0.764 nan 8.300 nan 0.000 0.674 227 G N 2.642 111.615 108.800 0.288 0.000 2.777 227 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.686 227 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.686 227 G C -0.373 174.653 174.900 0.209 0.000 1.177 227 G CA -0.503 44.718 45.100 0.202 0.000 0.775 227 G HN 0.736 nan 8.290 nan 0.000 0.613 228 N N 0.014 118.778 118.700 0.107 0.000 2.387 228 N HA 0.161 4.900 4.740 -0.001 0.000 0.259 228 N C 0.335 175.885 175.510 0.067 0.000 1.369 228 N CA 0.580 53.701 53.050 0.119 0.000 0.867 228 N CB 0.724 39.270 38.487 0.099 0.000 1.341 228 N HN 0.678 nan 8.380 nan 0.000 0.495 229 D N -0.840 119.544 120.400 -0.028 0.000 2.538 229 D HA 0.082 4.722 4.640 -0.001 0.000 0.231 229 D C -0.425 175.810 176.300 -0.109 0.000 1.229 229 D CA -0.472 53.482 54.000 -0.076 0.000 0.828 229 D CB -0.597 40.131 40.800 -0.119 0.000 1.035 229 D HN 0.085 nan 8.370 nan 0.000 0.495 230 Y N 0.858 121.184 120.300 0.042 0.000 2.299 230 Y HA 0.228 4.777 4.550 -0.001 0.000 0.335 230 Y C 1.067 176.992 175.900 0.042 0.000 1.287 230 Y CA -0.528 57.598 58.100 0.043 0.000 1.424 230 Y CB 0.607 39.097 38.460 0.051 0.000 1.326 230 Y HN -0.176 nan 8.280 nan 0.000 0.567 231 D N 1.410 121.947 120.400 0.229 0.000 2.608 231 D HA 0.115 4.754 4.640 -0.001 0.000 0.224 231 D C -0.627 175.753 176.300 0.134 0.000 1.123 231 D CA 0.042 54.127 54.000 0.141 0.000 1.030 231 D CB -0.612 40.257 40.800 0.114 0.000 1.093 231 D HN 0.609 nan 8.370 nan 0.000 0.497 232 T N -1.797 112.834 114.554 0.129 0.000 2.812 232 T HA 0.280 4.630 4.350 -0.001 0.000 0.294 232 T C 1.068 175.818 174.700 0.083 0.000 1.159 232 T CA -0.834 61.329 62.100 0.105 0.000 1.008 232 T CB 1.421 70.355 68.868 0.110 0.000 1.289 232 T HN 0.088 nan 8.240 nan 0.000 0.514 233 E N 0.506 120.746 120.200 0.067 0.000 2.097 233 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 233 E C 1.072 177.706 176.600 0.055 0.000 1.000 233 E CA 2.270 58.702 56.400 0.054 0.000 0.804 233 E CB -0.123 29.601 29.700 0.041 0.000 0.740 233 E HN 0.771 nan 8.360 nan 0.000 0.454 234 D N -2.090 118.347 120.400 0.062 0.000 2.395 234 D HA 0.133 4.772 4.640 -0.001 0.000 0.213 234 D C 1.201 177.547 176.300 0.076 0.000 1.110 234 D CA 0.617 54.653 54.000 0.059 0.000 0.835 234 D CB 0.556 41.383 40.800 0.046 0.000 0.965 234 D HN 0.349 nan 8.370 nan 0.000 0.505 235 G N 0.210 109.071 108.800 0.101 0.000 2.267 235 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.257 235 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.257 235 G C 0.583 175.608 174.900 0.209 0.000 0.998 235 G CA 0.772 45.955 45.100 0.138 0.000 0.620 235 G HN 0.857 nan 8.290 nan 0.000 0.529 236 T N -0.732 113.911 114.554 0.147 0.000 2.934 236 T HA 0.662 5.012 4.350 -0.001 0.000 0.283 236 T C 1.000 175.747 174.700 0.079 0.000 1.005 236 T CA 0.359 62.545 62.100 0.143 0.000 1.041 236 T CB 1.836 70.728 68.868 0.041 0.000 1.042 236 T HN 1.537 nan 8.240 nan 0.000 0.505 237 G N 0.284 109.066 108.800 -0.029 0.000 2.414 237 G HA2 0.452 4.412 3.960 -0.001 0.000 0.236 237 G HA3 0.452 4.412 3.960 -0.001 0.000 0.236 237 G C -0.612 174.287 174.900 -0.002 0.000 1.293 237 G CA -0.526 44.482 45.100 -0.153 0.000 0.869 237 G HN 0.800 nan 8.290 nan 0.000 0.556 238 V N 4.220 124.141 119.914 0.012 0.000 2.459 238 V HA 0.636 4.756 4.120 -0.001 0.000 0.295 238 V C -0.069 176.077 176.094 0.087 0.000 1.029 238 V CA -0.797 61.557 62.300 0.092 0.000 0.874 238 V CB 1.496 33.378 31.823 0.098 0.000 0.985 238 V HN 0.786 nan 8.190 nan 0.000 0.438 239 R N 1.830 122.375 120.500 0.075 0.000 2.836 239 R HA 0.441 4.780 4.340 -0.001 0.000 0.269 239 R C -1.251 174.939 176.300 -0.183 0.000 1.010 239 R CA -0.901 55.125 56.100 -0.123 0.000 0.930 239 R CB 1.733 31.753 30.300 -0.466 0.000 1.218 239 R HN 0.651 nan 8.270 nan 0.000 0.473 240 D N 1.635 121.951 120.400 -0.139 0.000 2.456 240 D HA 0.180 4.820 4.640 -0.001 0.000 0.219 240 D C -0.799 175.436 176.300 -0.108 0.000 1.126 240 D CA -0.252 53.716 54.000 -0.053 0.000 0.890 240 D CB -0.011 40.795 40.800 0.011 0.000 1.025 240 D HN 0.222 nan 8.370 nan 0.000 0.511 241 Y N 2.825 123.242 120.300 0.194 0.000 2.359 241 Y HA 0.312 4.862 4.550 -0.001 0.000 0.334 241 Y C 0.727 176.737 175.900 0.183 0.000 1.058 241 Y CA -0.509 57.707 58.100 0.193 0.000 1.244 241 Y CB 1.042 39.612 38.460 0.182 0.000 1.187 241 Y HN 0.285 nan 8.280 nan 0.000 0.510 242 I N 3.346 124.090 120.570 0.289 0.000 2.498 242 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 242 I C -0.589 175.665 176.117 0.227 0.000 1.032 242 I CA -0.955 60.499 61.300 0.257 0.000 1.073 242 I CB 1.005 39.168 38.000 0.273 0.000 1.251 242 I HN 0.620 nan 8.210 nan 0.000 0.426 243 H N 6.491 125.641 119.070 0.132 0.000 3.004 243 H HA 0.001 4.557 4.556 -0.001 0.000 0.316 243 H C 0.867 176.202 175.328 0.011 0.000 1.014 243 H CA 0.921 57.013 56.048 0.074 0.000 1.454 243 H CB 1.787 31.584 29.762 0.059 0.000 1.472 243 H HN 0.678 nan 8.280 nan 0.000 0.571 244 V N 6.014 125.934 119.914 0.010 0.000 2.568 244 V HA -0.229 3.890 4.120 -0.001 0.000 0.253 244 V C 2.051 178.131 176.094 -0.024 0.000 1.072 244 V CA 1.866 64.044 62.300 -0.202 0.000 1.084 244 V CB -0.302 31.090 31.823 -0.719 0.000 0.676 244 V HN 0.638 nan 8.190 nan 0.000 0.469 245 V N 0.039 120.142 119.914 0.316 0.000 2.358 245 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 245 V C 2.354 178.535 176.094 0.144 0.000 1.047 245 V CA 2.332 64.733 62.300 0.167 0.000 1.035 245 V CB -0.680 31.159 31.823 0.026 0.000 0.658 245 V HN 0.586 nan 8.190 nan 0.000 0.452 246 D N -0.248 120.258 120.400 0.177 0.000 2.117 246 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 246 D C 2.015 178.605 176.300 0.483 0.000 0.987 246 D CA 1.093 55.273 54.000 0.299 0.000 0.829 246 D CB -0.168 40.788 40.800 0.261 0.000 0.961 246 D HN 0.276 nan 8.370 nan 0.000 0.460 247 L N 1.081 122.483 121.223 0.298 0.000 2.012 247 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 247 L C 2.279 179.256 176.870 0.178 0.000 1.073 247 L CA 1.817 56.744 54.840 0.145 0.000 0.748 247 L CB -0.709 41.301 42.059 -0.082 0.000 0.891 247 L HN -0.038 nan 8.230 nan 0.000 0.431 248 A N -0.881 122.003 122.820 0.106 0.000 1.908 248 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 248 A C 2.307 180.018 177.584 0.211 0.000 1.181 248 A CA 2.063 54.158 52.037 0.096 0.000 0.627 248 A CB -0.527 18.492 19.000 0.032 0.000 0.818 248 A HN 0.488 nan 8.150 nan 0.000 0.445 249 K N -0.841 119.702 120.400 0.238 0.000 2.147 249 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 249 K C 2.055 178.796 176.600 0.233 0.000 1.049 249 K CA 0.970 57.416 56.287 0.264 0.000 0.936 249 K CB -0.430 32.254 32.500 0.307 0.000 0.722 249 K HN 0.485 nan 8.250 nan 0.000 0.446 250 G N 0.552 109.401 108.800 0.081 0.000 2.432 250 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 250 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 250 G C 0.943 175.650 174.900 -0.322 0.000 1.135 250 G CA 0.942 45.686 45.100 -0.593 0.000 0.767 250 G HN 0.330 nan 8.290 nan 0.000 0.550 251 H N -0.109 118.889 119.070 -0.120 0.000 2.389 251 H HA 0.051 4.607 4.556 -0.001 0.000 0.299 251 H C 2.429 177.711 175.328 -0.076 0.000 1.081 251 H CA 0.947 56.956 56.048 -0.065 0.000 1.345 251 H CB -0.016 29.758 29.762 0.019 0.000 1.393 251 H HN 0.312 nan 8.280 nan 0.000 0.520 252 I N 0.519 121.126 120.570 0.062 0.000 2.252 252 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 252 I C 2.506 178.639 176.117 0.027 0.000 1.102 252 I CA 1.232 62.532 61.300 0.000 0.000 1.385 252 I CB -0.838 37.211 38.000 0.082 0.000 1.064 252 I HN 0.271 nan 8.210 nan 0.000 0.414 253 A N 0.346 123.188 122.820 0.036 0.000 1.940 253 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 253 A C 2.531 180.103 177.584 -0.020 0.000 1.176 253 A CA 1.970 54.024 52.037 0.029 0.000 0.631 253 A CB -1.082 17.937 19.000 0.031 0.000 0.814 253 A HN 0.403 nan 8.150 nan 0.000 0.446 254 A N -0.324 122.452 122.820 -0.074 0.000 1.902 254 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 254 A C 2.160 179.747 177.584 0.004 0.000 1.181 254 A CA 1.458 53.469 52.037 -0.044 0.000 0.623 254 A CB -0.571 18.370 19.000 -0.098 0.000 0.818 254 A HN 0.480 nan 8.150 nan 0.000 0.443 255 L N -1.166 120.046 121.223 -0.017 0.000 2.083 255 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 255 L C 2.894 179.805 176.870 0.069 0.000 1.083 255 L CA 1.370 56.207 54.840 -0.004 0.000 0.752 255 L CB -0.444 41.537 42.059 -0.130 0.000 0.899 255 L HN 0.386 nan 8.230 nan 0.000 0.433 256 R N -0.170 120.382 120.500 0.087 0.000 2.096 256 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 256 R C 2.301 178.651 176.300 0.083 0.000 1.127 256 R CA 1.113 57.278 56.100 0.109 0.000 0.968 256 R CB -0.168 30.198 30.300 0.110 0.000 0.861 256 R HN 0.065 nan 8.270 nan 0.000 0.440 257 K N 1.191 121.633 120.400 0.070 0.000 2.057 257 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 257 K C 1.908 178.561 176.600 0.089 0.000 1.049 257 K CA 1.224 57.560 56.287 0.082 0.000 0.931 257 K CB -0.343 32.218 32.500 0.102 0.000 0.714 257 K HN 0.090 nan 8.250 nan 0.000 0.440 258 L N 0.461 121.733 121.223 0.082 0.000 2.042 258 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 258 L C 2.159 179.070 176.870 0.069 0.000 1.076 258 L CA 1.237 56.123 54.840 0.077 0.000 0.749 258 L CB -0.444 41.656 42.059 0.067 0.000 0.893 258 L HN 0.093 nan 8.230 nan 0.000 0.432 259 K N 0.479 120.923 120.400 0.074 0.000 2.360 259 K HA -0.142 4.177 4.320 -0.001 0.000 0.201 259 K C 1.489 178.124 176.600 0.059 0.000 1.046 259 K CA 1.036 57.364 56.287 0.068 0.000 0.945 259 K CB -0.135 32.413 32.500 0.081 0.000 0.750 259 K HN 0.499 nan 8.250 nan 0.000 0.464 260 E N 0.881 121.119 120.200 0.063 0.000 2.476 260 E HA -0.020 4.330 4.350 -0.001 0.000 0.191 260 E C -0.490 176.144 176.600 0.057 0.000 1.064 260 E CA -0.166 56.269 56.400 0.058 0.000 0.866 260 E CB 0.233 29.972 29.700 0.065 0.000 0.952 260 E HN 0.082 nan 8.360 nan 0.000 0.492 261 Q N -0.640 119.194 119.800 0.056 0.000 2.453 261 Q HA -0.221 4.119 4.340 -0.001 0.000 0.330 261 Q C 1.004 177.042 176.000 0.063 0.000 1.417 261 Q CA 0.942 56.777 55.803 0.053 0.000 0.902 261 Q CB -2.849 25.914 28.738 0.041 0.000 1.154 261 Q HN 0.628 nan 8.270 nan 0.000 0.395 262 C N -2.780 116.566 119.300 0.076 0.000 2.500 262 C HA 0.437 4.896 4.460 -0.001 0.000 0.273 262 C C 1.611 176.648 174.990 0.078 0.000 1.428 262 C CA 0.396 59.465 59.018 0.085 0.000 1.766 262 C CB -1.019 26.787 27.740 0.110 0.000 1.817 262 C HN 1.098 nan 8.230 nan 0.000 0.543 263 G N -0.273 108.578 108.800 0.084 0.000 2.552 263 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.265 263 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.265 263 G C -0.090 174.856 174.900 0.077 0.000 1.234 263 G CA 0.049 45.201 45.100 0.087 0.000 0.944 263 G HN 1.209 nan 8.290 nan 0.000 0.568 264 C N 2.983 122.307 119.300 0.041 0.000 2.464 264 C HA 0.740 5.199 4.460 -0.001 0.000 0.370 264 C C 0.435 175.401 174.990 -0.039 0.000 1.267 264 C CA -0.529 58.489 59.018 0.000 0.000 1.781 264 C CB -1.137 26.584 27.740 -0.033 0.000 2.431 264 C HN 0.651 nan 8.230 nan 0.000 0.556 265 R N 5.563 126.016 120.500 -0.078 0.000 2.750 265 R HA 0.686 5.025 4.340 -0.001 0.000 0.281 265 R C -1.147 174.921 176.300 -0.388 0.000 0.972 265 R CA -0.657 55.301 56.100 -0.238 0.000 0.912 265 R CB 1.507 31.706 30.300 -0.167 0.000 1.187 265 R HN 0.712 nan 8.270 nan 0.000 0.464 266 I N 2.840 123.037 120.570 -0.622 0.000 2.478 266 I HA 0.412 4.581 4.170 -0.001 0.000 0.287 266 I C -1.150 174.589 176.117 -0.630 0.000 1.042 266 I CA -0.756 60.265 61.300 -0.464 0.000 1.067 266 I CB 1.498 39.382 38.000 -0.193 0.000 1.233 266 I HN 0.435 nan 8.210 nan 0.000 0.431 267 Y N 3.692 124.012 120.300 0.034 0.000 2.492 267 Y HA 0.407 4.956 4.550 -0.001 0.000 0.346 267 Y C 0.050 176.005 175.900 0.091 0.000 0.997 267 Y CA -1.139 56.997 58.100 0.060 0.000 1.025 267 Y CB 1.555 40.020 38.460 0.008 0.000 1.263 267 Y HN 0.431 nan 8.280 nan 0.000 0.454 268 N N 2.336 121.248 118.700 0.353 0.000 2.530 268 N HA 0.348 5.088 4.740 -0.001 0.000 0.273 268 N C -1.130 174.565 175.510 0.309 0.000 1.173 268 N CA -0.104 53.197 53.050 0.418 0.000 0.967 268 N CB 0.939 39.684 38.487 0.429 0.000 1.109 268 N HN 0.569 nan 8.380 nan 0.000 0.453 269 L N 1.818 123.245 121.223 0.339 0.000 2.356 269 L HA 0.561 4.900 4.340 -0.001 0.000 0.264 269 L C 0.601 177.721 176.870 0.417 0.000 1.029 269 L CA -0.529 54.407 54.840 0.160 0.000 0.897 269 L CB 0.998 43.017 42.059 -0.066 0.000 1.256 269 L HN 0.532 nan 8.230 nan 0.000 0.444 270 G N -0.229 108.792 108.800 0.369 0.000 2.727 270 G HA2 0.409 4.368 3.960 -0.001 0.000 0.289 270 G HA3 0.409 4.369 3.960 -0.001 0.000 0.289 270 G C 0.423 175.397 174.900 0.124 0.000 1.418 270 G CA 0.255 45.426 45.100 0.119 0.000 0.818 270 G HN 0.352 nan 8.290 nan 0.000 0.486 271 T N -3.823 110.739 114.554 0.014 0.000 3.040 271 T HA 0.377 4.726 4.350 -0.001 0.000 0.252 271 T C 1.889 176.544 174.700 -0.074 0.000 1.064 271 T CA 1.256 63.346 62.100 -0.017 0.000 1.110 271 T CB 0.198 69.069 68.868 0.005 0.000 0.921 271 T HN 2.418 nan 8.240 nan 0.000 0.480 272 G N 0.752 109.483 108.800 -0.115 0.000 2.175 272 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.244 272 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.244 272 G C 0.186 174.984 174.900 -0.170 0.000 0.982 272 G CA 0.223 45.269 45.100 -0.090 0.000 0.641 272 G HN 0.773 nan 8.290 nan 0.000 0.527 273 T N 0.835 115.249 114.554 -0.232 0.000 2.779 273 T HA 0.638 4.987 4.350 -0.001 0.000 0.280 273 T C 0.477 174.877 174.700 -0.500 0.000 0.987 273 T CA 0.284 62.137 62.100 -0.412 0.000 0.966 273 T CB 1.831 70.471 68.868 -0.379 0.000 0.933 273 T HN 1.033 nan 8.240 nan 0.000 0.442 274 G N 1.782 110.177 108.800 -0.675 0.000 2.388 274 G HA2 0.634 4.594 3.960 -0.001 0.000 0.330 274 G HA3 0.634 4.594 3.960 -0.001 0.000 0.330 274 G C -1.715 172.892 174.900 -0.487 0.000 1.142 274 G CA -0.371 44.456 45.100 -0.455 0.000 0.908 274 G HN 0.542 nan 8.290 nan 0.000 0.473 275 Y N 0.151 120.511 120.300 0.101 0.000 2.499 275 Y HA 0.550 5.100 4.550 -0.001 0.000 0.347 275 Y C 0.794 176.787 175.900 0.155 0.000 0.987 275 Y CA -1.083 57.085 58.100 0.114 0.000 1.044 275 Y CB 2.352 40.896 38.460 0.139 0.000 1.245 275 Y HN 0.717 nan 8.280 nan 0.000 0.461 276 S N -0.141 115.715 115.700 0.261 0.000 2.669 276 S HA 0.307 4.776 4.470 -0.001 0.000 0.270 276 S C 0.855 175.508 174.600 0.089 0.000 1.225 276 S CA -0.582 57.706 58.200 0.147 0.000 0.991 276 S CB 1.025 64.274 63.200 0.082 0.000 0.987 276 S HN 0.447 nan 8.310 nan 0.000 0.552 277 V N 1.522 121.451 119.914 0.024 0.000 2.287 277 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 277 V C 2.400 178.397 176.094 -0.160 0.000 1.053 277 V CA 2.103 64.359 62.300 -0.073 0.000 1.027 277 V CB -1.220 30.533 31.823 -0.115 0.000 0.646 277 V HN 0.801 nan 8.190 nan 0.000 0.447 278 L N -0.679 120.448 121.223 -0.160 0.000 2.083 278 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 278 L C 2.626 179.419 176.870 -0.127 0.000 1.083 278 L CA 1.610 56.335 54.840 -0.191 0.000 0.752 278 L CB -0.717 41.257 42.059 -0.142 0.000 0.899 278 L HN 0.389 nan 8.230 nan 0.000 0.433 279 Q N -0.792 118.961 119.800 -0.078 0.000 2.123 279 Q HA -0.138 4.201 4.340 -0.001 0.000 0.199 279 Q C 2.360 178.244 176.000 -0.193 0.000 0.966 279 Q CA 1.098 56.844 55.803 -0.095 0.000 0.845 279 Q CB -0.011 28.728 28.738 0.002 0.000 0.907 279 Q HN 0.430 nan 8.270 nan 0.000 0.439 280 M N -0.164 119.313 119.600 -0.204 0.000 2.132 280 M HA -0.114 4.366 4.480 -0.001 0.000 0.263 280 M C 2.263 178.428 176.300 -0.225 0.000 1.065 280 M CA 1.076 56.206 55.300 -0.284 0.000 1.122 280 M CB -0.830 31.550 32.600 -0.367 0.000 1.365 280 M HN 0.070 nan 8.290 nan 0.000 0.411 281 V N 0.492 120.291 119.914 -0.193 0.000 2.295 281 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 281 V C 2.536 178.553 176.094 -0.129 0.000 1.049 281 V CA 2.118 64.325 62.300 -0.154 0.000 1.024 281 V CB -0.869 30.854 31.823 -0.166 0.000 0.648 281 V HN 0.545 nan 8.190 nan 0.000 0.447 282 Q N 0.180 119.906 119.800 -0.123 0.000 2.061 282 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 282 Q C 2.166 178.086 176.000 -0.134 0.000 0.984 282 Q CA 2.356 58.096 55.803 -0.105 0.000 0.846 282 Q CB -0.364 28.321 28.738 -0.088 0.000 0.902 282 Q HN 0.613 nan 8.270 nan 0.000 0.421 283 A N 0.315 123.032 122.820 -0.171 0.000 1.930 283 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 283 A C 2.038 179.521 177.584 -0.168 0.000 1.175 283 A CA 1.417 53.346 52.037 -0.180 0.000 0.627 283 A CB -0.398 18.456 19.000 -0.243 0.000 0.815 283 A HN 0.452 nan 8.150 nan 0.000 0.443 284 M N -0.448 119.049 119.600 -0.172 0.000 2.319 284 M HA -0.058 4.421 4.480 -0.001 0.000 0.265 284 M C 1.807 177.963 176.300 -0.241 0.000 1.068 284 M CA 1.077 56.269 55.300 -0.180 0.000 1.118 284 M CB -1.147 31.366 32.600 -0.145 0.000 1.395 284 M HN 0.536 nan 8.290 nan 0.000 0.435 285 E N 0.036 120.119 120.200 -0.195 0.000 2.077 285 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 285 E C 2.053 178.521 176.600 -0.220 0.000 0.989 285 E CA 1.067 57.346 56.400 -0.202 0.000 0.800 285 E CB -0.049 29.574 29.700 -0.129 0.000 0.746 285 E HN 0.427 nan 8.360 nan 0.000 0.452 286 K N 0.756 121.050 120.400 -0.176 0.000 2.002 286 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 286 K C 2.157 178.650 176.600 -0.179 0.000 1.048 286 K CA 1.312 57.509 56.287 -0.151 0.000 0.930 286 K CB -0.134 32.297 32.500 -0.115 0.000 0.714 286 K HN 0.064 nan 8.250 nan 0.000 0.438 287 A N 0.773 123.475 122.820 -0.197 0.000 1.933 287 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 287 A C 2.101 179.428 177.584 -0.428 0.000 1.175 287 A CA 2.201 54.125 52.037 -0.188 0.000 0.628 287 A CB -0.593 18.350 19.000 -0.095 0.000 0.814 287 A HN 0.582 nan 8.150 nan 0.000 0.444 288 S N -2.102 113.144 115.700 -0.757 0.000 2.458 288 S HA 0.341 4.810 4.470 -0.001 0.000 0.223 288 S C 1.578 175.726 174.600 -0.754 0.000 1.019 288 S CA 1.199 58.505 58.200 -1.489 0.000 0.937 288 S CB -0.428 61.609 63.200 -1.937 0.000 0.788 288 S HN 1.939 nan 8.310 nan 0.000 0.511 289 G N 1.198 109.739 108.800 -0.431 0.000 2.153 289 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.252 289 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.252 289 G C -0.047 174.720 174.900 -0.222 0.000 0.994 289 G CA 0.487 45.444 45.100 -0.238 0.000 0.698 289 G HN 0.522 nan 8.290 nan 0.000 0.521 290 K N -0.469 119.745 120.400 -0.309 0.000 2.238 290 K HA 0.624 4.944 4.320 -0.001 0.000 0.239 290 K C 0.109 176.608 176.600 -0.169 0.000 0.987 290 K CA -1.054 55.100 56.287 -0.222 0.000 0.857 290 K CB 1.420 33.762 32.500 -0.264 0.000 1.154 290 K HN 0.085 nan 8.250 nan 0.000 0.439 291 K N 0.998 121.334 120.400 -0.106 0.000 2.174 291 K HA 0.396 4.716 4.320 -0.001 0.000 0.275 291 K C -0.288 176.278 176.600 -0.058 0.000 1.015 291 K CA -0.002 56.241 56.287 -0.074 0.000 0.933 291 K CB 0.447 32.916 32.500 -0.051 0.000 1.025 291 K HN 0.397 nan 8.250 nan 0.000 0.463 292 I N 6.073 126.624 120.570 -0.030 0.000 2.595 292 I HA 0.253 4.422 4.170 -0.001 0.000 0.275 292 I C -2.176 173.990 176.117 0.081 0.000 1.092 292 I CA -2.165 59.142 61.300 0.012 0.000 1.145 292 I CB 1.301 39.297 38.000 -0.006 0.000 1.276 292 I HN 0.379 nan 8.210 nan 0.000 0.497 293 P HA 0.224 nan 4.420 nan 0.000 0.274 293 P C -1.301 176.059 177.300 0.098 0.000 1.231 293 P CA 0.125 63.226 63.100 0.003 0.000 0.790 293 P CB 0.514 32.193 31.700 -0.034 0.000 0.951 294 Y N -1.482 118.807 120.300 -0.017 0.000 2.655 294 Y HA 0.750 5.299 4.550 -0.001 0.000 0.336 294 Y C -1.177 174.712 175.900 -0.018 0.000 1.154 294 Y CA -1.273 56.813 58.100 -0.024 0.000 1.055 294 Y CB 1.762 40.195 38.460 -0.045 0.000 1.295 294 Y HN 0.178 nan 8.280 nan 0.000 0.465 295 K N 1.874 122.385 120.400 0.185 0.000 2.468 295 K HA 0.570 4.889 4.320 -0.001 0.000 0.252 295 K C -1.994 174.715 176.600 0.181 0.000 0.932 295 K CA -0.743 55.600 56.287 0.094 0.000 0.794 295 K CB 2.595 35.121 32.500 0.042 0.000 1.241 295 K HN 0.765 nan 8.250 nan 0.000 0.428 296 V N 4.932 124.942 119.914 0.161 0.000 2.455 296 V HA 0.175 4.294 4.120 -0.001 0.000 0.273 296 V C 0.600 176.763 176.094 0.115 0.000 1.045 296 V CA -0.422 61.970 62.300 0.152 0.000 0.976 296 V CB 0.769 32.680 31.823 0.148 0.000 0.993 296 V HN 0.568 nan 8.190 nan 0.000 0.475 297 V N 2.990 122.988 119.914 0.139 0.000 3.240 297 V HA 0.993 5.112 4.120 -0.001 0.000 0.306 297 V C 0.491 176.666 176.094 0.135 0.000 1.227 297 V CA -0.750 61.631 62.300 0.136 0.000 1.047 297 V CB 1.428 33.350 31.823 0.165 0.000 1.203 297 V HN 0.879 nan 8.190 nan 0.000 0.471 298 A N 0.265 123.144 122.820 0.098 0.000 2.386 298 A HA 0.462 4.781 4.320 -0.001 0.000 0.246 298 A C 0.636 178.272 177.584 0.085 0.000 1.089 298 A CA -0.335 51.737 52.037 0.058 0.000 0.790 298 A CB -0.197 18.811 19.000 0.014 0.000 1.042 298 A HN 0.856 nan 8.150 nan 0.000 0.497 299 R N -0.210 120.320 120.500 0.050 0.000 2.694 299 R HA 0.175 4.514 4.340 -0.001 0.000 0.268 299 R C 0.413 176.716 176.300 0.006 0.000 1.061 299 R CA -0.072 56.087 56.100 0.099 0.000 1.133 299 R CB 0.399 30.725 30.300 0.044 0.000 1.020 299 R HN 0.734 nan 8.270 nan 0.000 0.475 300 R N 1.715 122.215 120.500 -0.001 0.000 2.308 300 R HA 0.014 4.353 4.340 -0.001 0.000 0.305 300 R C -0.291 175.977 176.300 -0.053 0.000 1.053 300 R CA -0.294 55.690 56.100 -0.193 0.000 0.957 300 R CB 0.834 30.896 30.300 -0.396 0.000 1.022 300 R HN 0.566 nan 8.270 nan 0.000 0.461 301 E N 2.427 122.577 120.200 -0.083 0.000 2.465 301 E HA -0.013 4.336 4.350 -0.001 0.000 0.260 301 E C 0.451 177.040 176.600 -0.019 0.000 0.980 301 E CA 1.367 57.744 56.400 -0.038 0.000 0.927 301 E CB 0.369 30.037 29.700 -0.053 0.000 0.934 301 E HN 0.912 nan 8.360 nan 0.000 0.459 302 G N 4.093 112.899 108.800 0.010 0.000 2.234 302 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 302 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 302 G C -0.034 174.886 174.900 0.033 0.000 0.987 302 G CA 0.262 45.371 45.100 0.015 0.000 0.625 302 G HN 0.637 nan 8.290 nan 0.000 0.532 303 D N 0.443 120.879 120.400 0.062 0.000 2.382 303 D HA 0.485 5.124 4.640 -0.001 0.000 0.240 303 D C 1.038 177.367 176.300 0.048 0.000 1.146 303 D CA 0.732 54.763 54.000 0.050 0.000 0.897 303 D CB 1.714 42.561 40.800 0.078 0.000 1.197 303 D HN 0.941 nan 8.370 nan 0.000 0.432 304 V N -1.490 118.380 119.914 -0.073 0.000 3.103 304 V HA 0.739 4.858 4.120 -0.001 0.000 0.318 304 V C 1.075 176.981 176.094 -0.313 0.000 1.114 304 V CA -0.458 61.800 62.300 -0.071 0.000 1.020 304 V CB 1.292 33.093 31.823 -0.037 0.000 1.085 304 V HN 0.499 nan 8.190 nan 0.000 0.446 305 A N 1.293 124.025 122.820 -0.147 0.000 1.858 305 A HA 0.569 4.888 4.320 -0.001 0.000 0.216 305 A C 1.262 178.767 177.584 -0.130 0.000 1.190 305 A CA 1.768 53.701 52.037 -0.174 0.000 0.617 305 A CB -0.587 18.489 19.000 0.127 0.000 0.827 305 A HN 2.234 nan 8.150 nan 0.000 0.443 306 A N -2.877 119.915 122.820 -0.046 0.000 2.574 306 A HA 0.544 4.863 4.320 -0.001 0.000 0.297 306 A C -1.054 176.515 177.584 -0.026 0.000 1.062 306 A CA 0.184 52.232 52.037 0.019 0.000 0.686 306 A CB 1.008 20.081 19.000 0.122 0.000 1.285 306 A HN 1.144 nan 8.150 nan 0.000 0.403 307 C N 2.343 121.661 119.300 0.030 0.000 2.705 307 C HA 0.810 5.270 4.460 -0.001 0.000 0.369 307 C C -1.927 173.161 174.990 0.162 0.000 1.069 307 C CA -0.607 58.407 59.018 -0.006 0.000 1.260 307 C CB -0.205 27.537 27.740 0.002 0.000 1.764 307 C HN 1.391 nan 8.230 nan 0.000 0.469 308 Y N 3.173 123.517 120.300 0.074 0.000 2.581 308 Y HA 0.827 5.376 4.550 -0.001 0.000 0.337 308 Y C -0.302 175.445 175.900 -0.254 0.000 1.108 308 Y CA -0.551 57.508 58.100 -0.068 0.000 1.033 308 Y CB 0.539 38.921 38.460 -0.131 0.000 1.318 308 Y HN 0.865 nan 8.280 nan 0.000 0.459 309 A N 2.066 124.526 122.820 -0.600 0.000 2.287 309 A HA 0.457 4.776 4.320 -0.001 0.000 0.273 309 A C -0.536 176.926 177.584 -0.204 0.000 1.091 309 A CA -0.601 50.999 52.037 -0.727 0.000 0.817 309 A CB 0.381 18.607 19.000 -1.291 0.000 1.069 309 A HN 0.760 nan 8.150 nan 0.000 0.492 310 N N 1.120 119.756 118.700 -0.106 0.000 2.558 310 N HA 0.326 5.066 4.740 -0.001 0.000 0.242 310 N C -2.472 173.062 175.510 0.040 0.000 0.979 310 N CA -2.070 50.983 53.050 0.006 0.000 0.931 310 N CB 1.560 40.078 38.487 0.052 0.000 1.122 310 N HN 0.259 nan 8.380 nan 0.000 0.508 311 P HA 0.107 nan 4.420 nan 0.000 0.258 311 P C 0.678 178.058 177.300 0.132 0.000 1.416 311 P CA 0.032 63.203 63.100 0.118 0.000 0.927 311 P CB 0.014 31.774 31.700 0.101 0.000 1.444 312 S N 0.238 115.999 115.700 0.103 0.000 2.368 312 S HA -0.178 4.291 4.470 -0.001 0.000 0.225 312 S C 1.860 176.535 174.600 0.124 0.000 1.030 312 S CA 0.839 59.095 58.200 0.094 0.000 0.999 312 S CB -1.556 61.688 63.200 0.074 0.000 0.844 312 S HN 0.096 nan 8.310 nan 0.000 0.459 313 L N 2.264 123.589 121.223 0.170 0.000 2.042 313 L HA 0.047 4.386 4.340 -0.001 0.000 0.210 313 L C 2.689 179.676 176.870 0.194 0.000 1.076 313 L CA 1.781 56.755 54.840 0.223 0.000 0.749 313 L CB -1.174 41.065 42.059 0.301 0.000 0.893 313 L HN 0.362 nan 8.230 nan 0.000 0.432 314 A N -1.098 121.838 122.820 0.194 0.000 1.933 314 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 314 A C 2.306 179.938 177.584 0.080 0.000 1.175 314 A CA 1.769 53.825 52.037 0.033 0.000 0.628 314 A CB -0.707 18.439 19.000 0.244 0.000 0.814 314 A HN 0.681 nan 8.150 nan 0.000 0.444 315 Q N -0.426 119.456 119.800 0.138 0.000 2.084 315 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 315 Q C 1.995 178.024 176.000 0.047 0.000 0.978 315 Q CA 2.040 57.893 55.803 0.084 0.000 0.844 315 Q CB -0.195 28.569 28.738 0.044 0.000 0.898 315 Q HN 0.659 nan 8.270 nan 0.000 0.426 316 E N 0.498 120.730 120.200 0.054 0.000 2.031 316 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 316 E C 1.563 178.185 176.600 0.036 0.000 0.994 316 E CA 2.059 58.489 56.400 0.050 0.000 0.800 316 E CB 0.029 29.773 29.700 0.073 0.000 0.752 316 E HN 0.526 nan 8.360 nan 0.000 0.447 317 E N -0.486 119.723 120.200 0.015 0.000 2.216 317 E HA 0.063 4.412 4.350 -0.001 0.000 0.192 317 E C 2.048 178.582 176.600 -0.109 0.000 0.973 317 E CA 0.351 56.747 56.400 -0.007 0.000 0.851 317 E CB 0.197 29.965 29.700 0.112 0.000 0.804 317 E HN 0.302 nan 8.360 nan 0.000 0.477 318 L N -0.078 121.004 121.223 -0.235 0.000 2.529 318 L HA 0.175 4.514 4.340 -0.001 0.000 0.223 318 L C 1.177 178.049 176.870 0.003 0.000 1.113 318 L CA 0.374 55.100 54.840 -0.190 0.000 0.861 318 L CB 0.129 42.000 42.059 -0.312 0.000 1.012 318 L HN 0.255 nan 8.230 nan 0.000 0.461 319 G N 0.210 109.028 108.800 0.030 0.000 2.198 319 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 319 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 319 G C -0.393 174.577 174.900 0.116 0.000 1.025 319 G CA 0.306 45.441 45.100 0.058 0.000 0.769 319 G HN 0.452 nan 8.290 nan 0.000 0.507 320 W N 0.591 121.849 121.300 -0.069 0.000 2.632 320 W HA 0.725 5.384 4.660 -0.001 0.000 0.328 320 W C -0.232 176.267 176.519 -0.033 0.000 1.044 320 W CA -0.286 57.031 57.345 -0.048 0.000 1.225 320 W CB 1.888 31.309 29.460 -0.064 0.000 1.396 320 W HN 0.174 nan 8.180 nan 0.000 0.499 321 T N 4.018 118.012 114.554 -0.932 0.000 2.916 321 T HA 0.583 4.932 4.350 -0.001 0.000 0.305 321 T C -0.636 173.208 174.700 -1.426 0.000 1.119 321 T CA -0.602 60.885 62.100 -1.022 0.000 1.008 321 T CB 1.470 70.077 68.868 -0.435 0.000 1.129 321 T HN 0.591 nan 8.240 nan 0.000 0.480 322 A N 1.317 123.420 122.820 -1.196 0.000 2.451 322 A HA 0.616 4.935 4.320 -0.001 0.000 0.266 322 A C 1.295 178.671 177.584 -0.347 0.000 1.119 322 A CA 0.116 51.772 52.037 -0.635 0.000 0.786 322 A CB -0.076 18.768 19.000 -0.260 0.000 1.061 322 A HN 1.053 nan 8.150 nan 0.000 0.503 323 A N 3.320 125.990 122.820 -0.249 0.000 1.956 323 A HA 0.330 4.649 4.320 -0.001 0.000 0.212 323 A C 0.786 178.313 177.584 -0.094 0.000 1.188 323 A CA 0.317 52.255 52.037 -0.166 0.000 0.675 323 A CB -0.219 18.688 19.000 -0.155 0.000 0.845 323 A HN 0.730 nan 8.150 nan 0.000 0.455 324 L N 0.940 122.120 121.223 -0.071 0.000 2.319 324 L HA 0.497 4.836 4.340 -0.001 0.000 0.280 324 L C 0.942 177.855 176.870 0.071 0.000 1.099 324 L CA -0.571 54.257 54.840 -0.019 0.000 0.828 324 L CB 0.782 42.774 42.059 -0.111 0.000 1.150 324 L HN 0.279 nan 8.230 nan 0.000 0.442 325 G N 1.451 110.292 108.800 0.068 0.000 2.543 325 G HA2 0.294 4.254 3.960 -0.001 0.000 0.290 325 G HA3 0.294 4.254 3.960 -0.001 0.000 0.290 325 G C 0.658 175.626 174.900 0.114 0.000 1.310 325 G CA -0.692 44.467 45.100 0.098 0.000 1.025 325 G HN 0.560 nan 8.290 nan 0.000 0.502 326 L N -0.252 121.029 121.223 0.097 0.000 1.997 326 L HA -0.152 4.188 4.340 -0.001 0.000 0.216 326 L C 2.303 179.151 176.870 -0.037 0.000 1.074 326 L CA 2.545 57.373 54.840 -0.020 0.000 0.763 326 L CB -0.561 41.350 42.059 -0.247 0.000 0.890 326 L HN 0.522 nan 8.230 nan 0.000 0.434 327 D N -0.987 119.396 120.400 -0.028 0.000 2.123 327 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 327 D C 2.326 178.645 176.300 0.031 0.000 0.992 327 D CA 0.888 54.878 54.000 -0.017 0.000 0.833 327 D CB -0.197 40.591 40.800 -0.019 0.000 0.954 327 D HN 0.238 nan 8.370 nan 0.000 0.455 328 R N 0.163 120.703 120.500 0.067 0.000 2.073 328 R HA 0.014 4.353 4.340 -0.001 0.000 0.234 328 R C 2.432 178.846 176.300 0.189 0.000 1.134 328 R CA 0.638 56.810 56.100 0.120 0.000 0.952 328 R CB -0.728 29.645 30.300 0.121 0.000 0.850 328 R HN 0.318 nan 8.270 nan 0.000 0.433 329 M N -0.552 119.160 119.600 0.187 0.000 2.082 329 M HA -0.256 4.223 4.480 -0.001 0.000 0.258 329 M C 2.586 178.897 176.300 0.019 0.000 1.069 329 M CA 1.721 57.060 55.300 0.066 0.000 1.102 329 M CB -0.405 32.213 32.600 0.030 0.000 1.336 329 M HN 0.144 nan 8.290 nan 0.000 0.404 330 C N 0.102 119.413 119.300 0.017 0.000 2.453 330 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 330 C C 2.431 177.484 174.990 0.105 0.000 1.262 330 C CA 0.850 59.880 59.018 0.021 0.000 1.718 330 C CB -1.070 26.641 27.740 -0.047 0.000 2.031 330 C HN 0.555 nan 8.230 nan 0.000 0.480 331 E N 1.064 121.327 120.200 0.105 0.000 2.085 331 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 331 E C 1.580 178.297 176.600 0.195 0.000 0.994 331 E CA 1.469 57.965 56.400 0.160 0.000 0.801 331 E CB -0.170 29.599 29.700 0.116 0.000 0.743 331 E HN 0.607 nan 8.360 nan 0.000 0.453 332 D N 0.424 120.927 120.400 0.171 0.000 2.117 332 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 332 D C 1.946 178.359 176.300 0.188 0.000 0.982 332 D CA 0.510 54.619 54.000 0.182 0.000 0.828 332 D CB -0.263 40.684 40.800 0.245 0.000 0.967 332 D HN 0.060 nan 8.370 nan 0.000 0.464 333 L N 0.560 121.878 121.223 0.159 0.000 2.012 333 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 333 L C 2.095 179.113 176.870 0.247 0.000 1.073 333 L CA 1.703 56.663 54.840 0.199 0.000 0.748 333 L CB -0.918 41.220 42.059 0.133 0.000 0.891 333 L HN 0.266 nan 8.230 nan 0.000 0.431 334 W N 0.894 122.220 121.300 0.044 0.000 2.335 334 W HA -0.287 4.372 4.660 -0.001 0.000 0.311 334 W C 2.661 179.189 176.519 0.014 0.000 1.213 334 W CA 1.896 59.244 57.345 0.006 0.000 1.274 334 W CB -0.167 29.286 29.460 -0.012 0.000 1.148 334 W HN 0.268 nan 8.180 nan 0.000 0.498 335 R N 0.498 120.983 120.500 -0.026 0.000 2.083 335 R HA -0.268 4.071 4.340 -0.001 0.000 0.237 335 R C 2.441 178.665 176.300 -0.127 0.000 1.137 335 R CA 2.332 58.357 56.100 -0.125 0.000 0.951 335 R CB -1.549 28.776 30.300 0.041 0.000 0.851 335 R HN 0.458 nan 8.270 nan 0.000 0.434 336 W N 1.574 122.782 121.300 -0.153 0.000 2.355 336 W HA -0.273 4.386 4.660 -0.001 0.000 0.309 336 W C 1.762 178.124 176.519 -0.260 0.000 1.206 336 W CA 1.617 58.869 57.345 -0.155 0.000 1.284 336 W CB -0.281 29.134 29.460 -0.074 0.000 1.145 336 W HN 0.244 nan 8.180 nan 0.000 0.502 337 Q N 1.336 120.800 119.800 -0.560 0.000 2.061 337 Q HA -0.248 4.091 4.340 -0.001 0.000 0.204 337 Q C 2.382 177.922 176.000 -0.767 0.000 0.984 337 Q CA 2.669 58.050 55.803 -0.704 0.000 0.846 337 Q CB -0.646 27.864 28.738 -0.379 0.000 0.902 337 Q HN 0.279 nan 8.270 nan 0.000 0.421 338 K N -0.602 119.250 120.400 -0.914 0.000 2.025 338 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 338 K C 2.113 178.396 176.600 -0.528 0.000 1.049 338 K CA 1.524 57.301 56.287 -0.850 0.000 0.933 338 K CB 0.008 31.832 32.500 -1.127 0.000 0.714 338 K HN 0.338 nan 8.250 nan 0.000 0.438 339 Q N -0.251 119.277 119.800 -0.454 0.000 2.297 339 Q HA -0.015 4.324 4.340 -0.001 0.000 0.204 339 Q C -0.042 175.734 176.000 -0.374 0.000 0.962 339 Q CA 0.659 56.273 55.803 -0.315 0.000 0.879 339 Q CB 0.263 28.895 28.738 -0.177 0.000 0.947 339 Q HN 0.275 nan 8.270 nan 0.000 0.462 340 N N 0.359 118.697 118.700 -0.603 0.000 2.733 340 N HA 0.125 4.865 4.740 -0.001 0.000 0.271 340 N C -2.345 172.715 175.510 -0.751 0.000 1.720 340 N CA -0.860 51.759 53.050 -0.719 0.000 0.803 340 N CB 1.375 39.187 38.487 -1.125 0.000 1.208 340 N HN 0.019 nan 8.380 nan 0.000 0.498 341 P HA -0.086 nan 4.420 nan 0.000 0.218 341 P C 0.713 177.790 177.300 -0.372 0.000 1.146 341 P CA 1.345 64.195 63.100 -0.416 0.000 0.820 341 P CB 0.407 31.930 31.700 -0.295 0.000 0.778 342 S N -1.574 113.902 115.700 -0.373 0.000 2.664 342 S HA 0.482 4.951 4.470 -0.001 0.000 0.245 342 S C 0.988 175.373 174.600 -0.359 0.000 1.019 342 S CA 0.112 58.127 58.200 -0.308 0.000 0.996 342 S CB 0.226 63.287 63.200 -0.232 0.000 0.878 342 S HN 0.487 nan 8.310 nan 0.000 0.493 343 G N 2.048 110.524 108.800 -0.541 0.000 2.539 343 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.256 343 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.256 343 G C -0.405 174.185 174.900 -0.516 0.000 1.233 343 G CA -0.470 44.281 45.100 -0.581 0.000 0.936 343 G HN 0.321 nan 8.290 nan 0.000 0.571 344 F N 1.742 121.616 119.950 -0.127 0.000 2.450 344 F HA 0.558 5.084 4.527 -0.001 0.000 0.339 344 F C 1.469 176.780 175.800 -0.815 0.000 1.146 344 F CA 1.362 59.194 58.000 -0.280 0.000 1.267 344 F CB 1.163 40.115 39.000 -0.080 0.000 1.178 344 F HN 1.293 nan 8.300 nan 0.000 0.585 345 G N -0.705 107.886 108.800 -0.347 0.000 2.512 345 G HA2 0.441 4.400 3.960 -0.001 0.000 0.181 345 G HA3 0.441 4.400 3.960 -0.001 0.000 0.181 345 G C -0.437 174.517 174.900 0.090 0.000 1.173 345 G CA -0.159 44.763 45.100 -0.296 0.000 0.988 345 G HN 0.818 nan 8.290 nan 0.000 0.485 346 T N 0.000 114.590 114.554 0.061 0.000 3.816 346 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 346 T CA 0.000 62.142 62.100 0.070 0.000 1.349 346 T CB 0.000 68.894 68.868 0.043 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658