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 2w6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 2.994 124.222 121.223 0.008 0.000 2.462 2 L HA 0.155 4.494 4.340 -0.002 0.000 0.272 2 L C 0.868 177.748 176.870 0.018 0.000 1.166 2 L CA -0.015 54.834 54.840 0.014 0.000 0.880 2 L CB 0.105 42.174 42.059 0.015 0.000 1.142 2 L HN 0.833 nan 8.230 nan 0.000 0.473 3 D N 2.508 122.921 120.400 0.022 0.000 2.117 3 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 3 D C 0.540 176.854 176.300 0.025 0.000 0.987 3 D CA 1.527 55.540 54.000 0.022 0.000 0.829 3 D CB 0.397 41.211 40.800 0.023 0.000 0.961 3 D HN 0.486 nan 8.370 nan 0.000 0.460 4 K N -0.470 119.950 120.400 0.034 0.000 2.561 4 K HA 0.367 4.686 4.320 -0.002 0.000 0.254 4 K C -1.642 174.981 176.600 0.039 0.000 0.942 4 K CA -0.793 55.514 56.287 0.034 0.000 0.818 4 K CB 1.239 33.761 32.500 0.037 0.000 1.306 4 K HN 0.172 nan 8.250 nan 0.000 0.435 5 I N 0.363 120.950 120.570 0.029 0.000 2.730 5 I HA 0.516 4.685 4.170 -0.002 0.000 0.298 5 I C -1.055 175.070 176.117 0.014 0.000 1.089 5 I CA -1.071 60.244 61.300 0.025 0.000 1.041 5 I CB 2.165 40.184 38.000 0.031 0.000 1.235 5 I HN 0.172 nan 8.210 nan 0.000 0.423 6 V N 6.211 126.123 119.914 -0.004 0.000 2.461 6 V HA 0.290 4.409 4.120 -0.002 0.000 0.275 6 V C 0.370 176.477 176.094 0.022 0.000 1.047 6 V CA -0.173 62.125 62.300 -0.003 0.000 0.955 6 V CB 1.122 32.919 31.823 -0.043 0.000 0.988 6 V HN 0.512 nan 8.190 nan 0.000 0.471 7 I N 4.844 125.431 120.570 0.029 0.000 2.269 7 I HA 0.305 4.474 4.170 -0.002 0.000 0.293 7 I C 0.924 177.048 176.117 0.011 0.000 1.106 7 I CA -0.017 61.283 61.300 0.000 0.000 1.248 7 I CB 0.972 38.956 38.000 -0.027 0.000 1.444 7 I HN 0.680 nan 8.210 nan 0.000 0.497 8 A N 6.259 129.092 122.820 0.022 0.000 3.118 8 A HA 0.350 4.669 4.320 -0.002 0.000 0.256 8 A C 0.146 177.702 177.584 -0.047 0.000 1.667 8 A CA 0.022 52.080 52.037 0.034 0.000 1.338 8 A CB -0.563 18.506 19.000 0.115 0.000 1.127 8 A HN 0.774 nan 8.150 nan 0.000 0.634 9 N N 0.074 118.690 118.700 -0.141 0.000 3.387 9 N HA 0.400 5.139 4.740 -0.002 0.000 0.294 9 N C -1.029 174.187 175.510 -0.490 0.000 1.519 9 N CA -0.389 52.450 53.050 -0.353 0.000 0.875 9 N CB 1.263 39.575 38.487 -0.292 0.000 1.657 9 N HN 0.656 nan 8.380 nan 0.000 0.527 10 R N -0.823 119.313 120.500 -0.607 0.000 2.810 10 R HA 0.737 5.076 4.340 -0.002 0.000 0.266 10 R C 0.513 176.468 176.300 -0.575 0.000 1.061 10 R CA -0.050 55.702 56.100 -0.579 0.000 0.943 10 R CB 0.227 30.037 30.300 -0.818 0.000 1.237 10 R HN 0.693 nan 8.270 nan 0.000 0.459 11 G N 0.978 109.405 108.800 -0.621 0.000 2.564 11 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.273 11 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.273 11 G C 0.639 175.111 174.900 -0.714 0.000 1.242 11 G CA 0.981 45.443 45.100 -1.063 0.000 0.951 11 G HN 1.012 nan 8.290 nan 0.000 0.564 12 E N -0.350 119.619 120.200 -0.384 0.000 2.077 12 E HA 0.021 4.370 4.350 -0.002 0.000 0.193 12 E C 2.470 178.959 176.600 -0.185 0.000 0.989 12 E CA 2.114 58.446 56.400 -0.113 0.000 0.800 12 E CB -0.174 29.523 29.700 -0.006 0.000 0.746 12 E HN 0.816 nan 8.360 nan 0.000 0.452 13 I N 0.813 121.232 120.570 -0.251 0.000 2.315 13 I HA -0.034 4.135 4.170 -0.002 0.000 0.248 13 I C 2.213 178.088 176.117 -0.403 0.000 1.117 13 I CA 1.248 62.360 61.300 -0.312 0.000 1.404 13 I CB -0.647 36.968 38.000 -0.643 0.000 1.071 13 I HN 0.242 nan 8.210 nan 0.000 0.419 14 A N 0.049 122.547 122.820 -0.537 0.000 1.902 14 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 14 A C 2.229 179.492 177.584 -0.535 0.000 1.181 14 A CA 1.907 53.517 52.037 -0.712 0.000 0.623 14 A CB -1.070 17.138 19.000 -1.320 0.000 0.818 14 A HN 0.485 nan 8.150 nan 0.000 0.443 15 L N -0.259 120.738 121.223 -0.377 0.000 2.056 15 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 15 L C 2.387 179.192 176.870 -0.108 0.000 1.078 15 L CA 2.426 57.187 54.840 -0.132 0.000 0.749 15 L CB -0.640 41.385 42.059 -0.057 0.000 0.901 15 L HN 0.409 nan 8.230 nan 0.000 0.433 16 R N 0.178 120.602 120.500 -0.127 0.000 2.096 16 R HA -0.173 4.166 4.340 -0.002 0.000 0.240 16 R C 2.115 178.356 176.300 -0.099 0.000 1.139 16 R CA 2.393 58.450 56.100 -0.072 0.000 0.952 16 R CB -0.867 29.425 30.300 -0.013 0.000 0.854 16 R HN 0.533 nan 8.270 nan 0.000 0.436 17 I N 0.182 120.634 120.570 -0.196 0.000 2.252 17 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 17 I C 2.321 178.362 176.117 -0.127 0.000 1.102 17 I CA 1.041 62.199 61.300 -0.236 0.000 1.385 17 I CB -0.300 37.437 38.000 -0.439 0.000 1.064 17 I HN 0.227 nan 8.210 nan 0.000 0.414 18 L N 0.887 122.052 121.223 -0.097 0.000 2.042 18 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 18 L C 2.774 179.635 176.870 -0.016 0.000 1.076 18 L CA 1.692 56.516 54.840 -0.026 0.000 0.749 18 L CB -0.294 41.782 42.059 0.029 0.000 0.893 18 L HN 0.090 nan 8.230 nan 0.000 0.432 19 R N -0.330 120.159 120.500 -0.019 0.000 2.081 19 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 19 R C 2.355 178.653 176.300 -0.003 0.000 1.131 19 R CA 1.278 57.375 56.100 -0.005 0.000 0.960 19 R CB -0.647 29.653 30.300 -0.000 0.000 0.856 19 R HN 0.558 nan 8.270 nan 0.000 0.436 20 A N 0.754 123.567 122.820 -0.012 0.000 1.877 20 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 20 A C 2.419 180.003 177.584 -0.000 0.000 1.186 20 A CA 1.552 53.586 52.037 -0.004 0.000 0.620 20 A CB -0.891 18.103 19.000 -0.009 0.000 0.822 20 A HN 0.460 nan 8.150 nan 0.000 0.443 21 C N -0.640 118.656 119.300 -0.005 0.000 2.413 21 C HA -0.103 4.356 4.460 -0.002 0.000 0.276 21 C C 2.714 177.707 174.990 0.005 0.000 1.236 21 C CA 1.325 60.344 59.018 0.003 0.000 1.735 21 C CB -1.107 26.634 27.740 0.002 0.000 2.031 21 C HN 0.615 nan 8.230 nan 0.000 0.474 22 K N 0.635 121.037 120.400 0.004 0.000 2.063 22 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 22 K C 1.914 178.518 176.600 0.007 0.000 1.048 22 K CA 1.575 57.866 56.287 0.006 0.000 0.928 22 K CB -0.281 32.222 32.500 0.006 0.000 0.713 22 K HN 0.611 nan 8.250 nan 0.000 0.442 23 E N 0.552 120.757 120.200 0.007 0.000 2.118 23 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 23 E C 1.635 178.239 176.600 0.008 0.000 0.992 23 E CA 0.920 57.325 56.400 0.008 0.000 0.804 23 E CB 0.005 29.711 29.700 0.010 0.000 0.741 23 E HN 0.263 nan 8.360 nan 0.000 0.458 24 L N -0.638 120.590 121.223 0.008 0.000 2.592 24 L HA 0.181 4.520 4.340 -0.002 0.000 0.227 24 L C 1.253 178.128 176.870 0.007 0.000 1.127 24 L CA 0.233 55.077 54.840 0.008 0.000 0.884 24 L CB 0.266 42.330 42.059 0.008 0.000 1.065 24 L HN 0.285 nan 8.230 nan 0.000 0.457 25 G N 0.975 109.779 108.800 0.007 0.000 2.148 25 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.254 25 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.254 25 G C 0.258 175.164 174.900 0.009 0.000 0.981 25 G CA -0.162 44.943 45.100 0.007 0.000 0.670 25 G HN 0.310 nan 8.290 nan 0.000 0.528 26 I N 1.000 121.576 120.570 0.010 0.000 2.416 26 I HA 0.216 4.385 4.170 -0.002 0.000 0.288 26 I C 0.940 177.064 176.117 0.013 0.000 1.051 26 I CA -0.392 60.916 61.300 0.012 0.000 1.375 26 I CB 0.823 38.831 38.000 0.014 0.000 1.407 26 I HN -0.004 nan 8.210 nan 0.000 0.516 27 K N 4.392 124.800 120.400 0.014 0.000 2.382 27 K HA 0.205 4.523 4.320 -0.002 0.000 0.275 27 K C 0.110 176.720 176.600 0.016 0.000 1.009 27 K CA -0.091 56.205 56.287 0.014 0.000 0.970 27 K CB 0.549 33.059 32.500 0.015 0.000 0.934 27 K HN 0.676 nan 8.250 nan 0.000 0.479 28 T N -1.692 112.871 114.554 0.015 0.000 2.829 28 T HA 0.468 4.817 4.350 -0.002 0.000 0.280 28 T C -0.404 174.308 174.700 0.019 0.000 0.999 28 T CA -0.971 61.140 62.100 0.020 0.000 0.983 28 T CB 1.244 70.127 68.868 0.024 0.000 0.968 28 T HN 0.136 nan 8.240 nan 0.000 0.446 29 V N 2.348 122.276 119.914 0.024 0.000 2.350 29 V HA 0.687 4.806 4.120 -0.002 0.000 0.285 29 V C 0.363 176.484 176.094 0.046 0.000 1.014 29 V CA -1.033 61.281 62.300 0.022 0.000 0.831 29 V CB 1.034 32.861 31.823 0.006 0.000 1.000 29 V HN 1.232 nan 8.190 nan 0.000 0.433 30 A N 5.504 128.354 122.820 0.051 0.000 2.391 30 A HA 0.659 4.978 4.320 -0.002 0.000 0.316 30 A C 0.025 177.690 177.584 0.134 0.000 1.381 30 A CA -0.445 51.648 52.037 0.094 0.000 0.998 30 A CB 0.413 19.363 19.000 -0.084 0.000 1.147 30 A HN 1.177 nan 8.150 nan 0.000 0.545 31 V N 2.293 122.273 119.914 0.110 0.000 2.530 31 V HA 0.729 4.848 4.120 -0.002 0.000 0.282 31 V C -0.274 175.890 176.094 0.117 0.000 1.048 31 V CA -0.181 62.133 62.300 0.023 0.000 0.997 31 V CB -0.004 31.792 31.823 -0.045 0.000 0.987 31 V HN 1.055 nan 8.190 nan 0.000 0.477 32 H N 1.478 120.515 119.070 -0.054 0.000 3.016 32 H HA 0.783 5.338 4.556 -0.002 0.000 0.362 32 H C -0.125 175.064 175.328 -0.231 0.000 1.233 32 H CA -0.201 55.824 56.048 -0.040 0.000 1.124 32 H CB 1.097 30.882 29.762 0.039 0.000 1.850 32 H HN 0.909 nan 8.280 nan 0.000 0.549 33 S N 0.484 116.046 115.700 -0.230 0.000 2.608 33 S HA 0.081 4.550 4.470 -0.002 0.000 0.261 33 S C 1.210 175.864 174.600 0.090 0.000 1.314 33 S CA -0.117 57.974 58.200 -0.182 0.000 0.992 33 S CB 0.855 64.006 63.200 -0.082 0.000 0.935 33 S HN 1.032 nan 8.310 nan 0.000 0.564 34 S N 0.471 116.184 115.700 0.021 0.000 2.474 34 S HA 0.005 4.474 4.470 -0.002 0.000 0.235 34 S C 1.629 176.308 174.600 0.132 0.000 0.997 34 S CA 0.424 58.671 58.200 0.078 0.000 0.949 34 S CB -0.857 62.345 63.200 0.004 0.000 0.766 34 S HN 1.097 nan 8.310 nan 0.000 0.517 35 A N 0.905 123.822 122.820 0.162 0.000 2.218 35 A HA 0.196 4.515 4.320 -0.002 0.000 0.209 35 A C 1.150 178.909 177.584 0.291 0.000 1.168 35 A CA 0.543 52.720 52.037 0.235 0.000 0.804 35 A CB -0.016 19.167 19.000 0.305 0.000 0.834 35 A HN 0.383 nan 8.150 nan 0.000 0.482 36 D N -0.745 119.830 120.400 0.291 0.000 2.501 36 D HA 0.157 4.796 4.640 -0.002 0.000 0.226 36 D C 1.403 177.748 176.300 0.074 0.000 1.198 36 D CA -0.064 54.090 54.000 0.257 0.000 0.830 36 D CB 0.103 41.078 40.800 0.291 0.000 1.014 36 D HN 0.363 nan 8.370 nan 0.000 0.496 37 R N 0.266 120.789 120.500 0.040 0.000 2.152 37 R HA -0.056 4.283 4.340 -0.002 0.000 0.232 37 R C 0.422 176.659 176.300 -0.104 0.000 1.117 37 R CA 0.869 56.864 56.100 -0.175 0.000 0.981 37 R CB 0.198 30.494 30.300 -0.006 0.000 0.870 37 R HN 0.048 nan 8.270 nan 0.000 0.451 38 D N 0.382 120.831 120.400 0.082 0.000 2.368 38 D HA 0.094 4.733 4.640 -0.002 0.000 0.218 38 D C 0.181 176.658 176.300 0.294 0.000 1.112 38 D CA 0.031 54.149 54.000 0.197 0.000 0.834 38 D CB 0.252 41.234 40.800 0.304 0.000 0.953 38 D HN 0.111 nan 8.370 nan 0.000 0.505 39 L N 1.417 122.746 121.223 0.177 0.000 2.525 39 L HA -0.040 4.299 4.340 -0.002 0.000 0.278 39 L C 2.055 178.961 176.870 0.060 0.000 1.218 39 L CA 0.157 55.072 54.840 0.125 0.000 0.878 39 L CB 0.942 43.058 42.059 0.096 0.000 1.127 39 L HN -0.107 nan 8.230 nan 0.000 0.492 40 K N 2.555 123.022 120.400 0.111 0.000 2.044 40 K HA -0.257 4.062 4.320 -0.002 0.000 0.210 40 K C 2.090 178.694 176.600 0.006 0.000 1.049 40 K CA 2.048 58.366 56.287 0.052 0.000 0.927 40 K CB -0.114 32.435 32.500 0.082 0.000 0.713 40 K HN 0.836 nan 8.250 nan 0.000 0.443 41 H N -0.292 118.749 119.070 -0.048 0.000 2.423 41 H HA -0.050 4.505 4.556 -0.002 0.000 0.297 41 H C 1.931 177.225 175.328 -0.057 0.000 1.075 41 H CA 1.326 57.337 56.048 -0.061 0.000 1.342 41 H CB -0.606 29.105 29.762 -0.085 0.000 1.395 41 H HN 0.063 nan 8.280 nan 0.000 0.530 42 V N 2.014 121.427 119.914 -0.836 0.000 2.287 42 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 42 V C 3.104 179.025 176.094 -0.289 0.000 1.053 42 V CA 1.771 63.710 62.300 -0.603 0.000 1.027 42 V CB -0.657 30.832 31.823 -0.556 0.000 0.646 42 V HN 0.302 nan 8.190 nan 0.000 0.447 43 L N -0.938 120.163 121.223 -0.202 0.000 2.275 43 L HA -0.097 4.242 4.340 -0.002 0.000 0.215 43 L C 2.039 178.850 176.870 -0.099 0.000 1.119 43 L CA 1.120 55.883 54.840 -0.128 0.000 0.790 43 L CB -0.332 41.659 42.059 -0.114 0.000 0.919 43 L HN 0.325 nan 8.230 nan 0.000 0.443 44 L N -0.866 120.301 121.223 -0.093 0.000 2.590 44 L HA 0.260 4.598 4.340 -0.002 0.000 0.227 44 L C 1.296 178.141 176.870 -0.042 0.000 1.099 44 L CA -0.484 54.325 54.840 -0.052 0.000 0.872 44 L CB -0.036 42.008 42.059 -0.025 0.000 1.088 44 L HN 0.087 nan 8.230 nan 0.000 0.479 45 A N -0.013 122.768 122.820 -0.065 0.000 2.386 45 A HA 0.064 4.383 4.320 -0.002 0.000 0.248 45 A C 0.696 178.264 177.584 -0.026 0.000 1.082 45 A CA -0.292 51.722 52.037 -0.038 0.000 0.789 45 A CB 0.291 19.258 19.000 -0.056 0.000 1.025 45 A HN 0.134 nan 8.150 nan 0.000 0.490 46 D N 0.298 120.692 120.400 -0.009 0.000 2.144 46 D HA -0.025 4.614 4.640 -0.002 0.000 0.200 46 D C 0.261 176.559 176.300 -0.004 0.000 0.978 46 D CA 1.475 55.472 54.000 -0.005 0.000 0.833 46 D CB 0.277 41.079 40.800 0.002 0.000 0.961 46 D HN 0.731 nan 8.370 nan 0.000 0.470 47 E N -0.847 119.353 120.200 -0.001 0.000 2.340 47 E HA 0.377 4.726 4.350 -0.002 0.000 0.273 47 E C -0.790 175.816 176.600 0.010 0.000 0.891 47 E CA -0.552 55.850 56.400 0.004 0.000 0.757 47 E CB 2.572 32.277 29.700 0.008 0.000 1.231 47 E HN -0.041 nan 8.360 nan 0.000 0.439 48 T N -1.742 112.828 114.554 0.026 0.000 2.893 48 T HA 0.690 5.039 4.350 -0.002 0.000 0.291 48 T C -0.754 173.984 174.700 0.064 0.000 1.028 48 T CA -0.717 61.429 62.100 0.076 0.000 0.995 48 T CB 1.272 70.204 68.868 0.107 0.000 1.051 48 T HN 0.135 nan 8.240 nan 0.000 0.470 49 V N 1.800 121.731 119.914 0.028 0.000 2.569 49 V HA 0.411 4.529 4.120 -0.002 0.000 0.301 49 V C 0.210 176.090 176.094 -0.357 0.000 1.044 49 V CA -1.203 61.038 62.300 -0.098 0.000 0.874 49 V CB 1.384 33.154 31.823 -0.089 0.000 1.002 49 V HN 1.284 nan 8.190 nan 0.000 0.424 50 C N 6.962 126.003 119.300 -0.430 0.000 2.555 50 C HA 0.442 4.901 4.460 -0.002 0.000 0.385 50 C C 1.674 176.442 174.990 -0.370 0.000 1.296 50 C CA -0.254 58.376 59.018 -0.647 0.000 1.757 50 C CB -1.273 26.246 27.740 -0.369 0.000 2.445 50 C HN 0.896 nan 8.230 nan 0.000 0.571 51 I N 4.313 124.648 120.570 -0.392 0.000 3.956 51 I HA 0.527 4.696 4.170 -0.002 0.000 0.333 51 I C 0.834 176.803 176.117 -0.246 0.000 1.302 51 I CA 0.431 61.564 61.300 -0.279 0.000 1.122 51 I CB -0.443 37.390 38.000 -0.279 0.000 1.013 51 I HN 0.773 nan 8.210 nan 0.000 0.405 52 G N 1.542 110.192 108.800 -0.251 0.000 2.341 52 G HA2 0.204 4.163 3.960 -0.002 0.000 0.293 52 G HA3 0.204 4.163 3.960 -0.002 0.000 0.293 52 G C -3.309 171.485 174.900 -0.177 0.000 1.298 52 G CA -0.711 44.274 45.100 -0.192 0.000 0.868 52 G HN -0.089 nan 8.290 nan 0.000 0.540 53 P HA 0.412 nan 4.420 nan 0.000 0.277 53 P C 1.235 178.437 177.300 -0.163 0.000 1.276 53 P CA 0.735 63.754 63.100 -0.136 0.000 0.788 53 P CB 0.839 32.466 31.700 -0.123 0.000 1.114 54 A N 0.560 123.240 122.820 -0.233 0.000 1.884 54 A HA -0.081 4.238 4.320 -0.002 0.000 0.219 54 A C -1.085 176.337 177.584 -0.271 0.000 1.197 54 A CA 1.588 53.414 52.037 -0.351 0.000 0.637 54 A CB -2.719 15.645 19.000 -1.060 0.000 0.827 54 A HN 0.542 nan 8.150 nan 0.000 0.450 55 P HA 0.140 nan 4.420 nan 0.000 0.264 55 P C 0.589 177.916 177.300 0.045 0.000 1.193 55 P CA 0.434 63.472 63.100 -0.102 0.000 0.763 55 P CB 0.843 32.497 31.700 -0.077 0.000 0.810 56 S N 2.132 117.960 115.700 0.213 0.000 2.402 56 S HA -0.156 4.313 4.470 -0.002 0.000 0.233 56 S C 1.885 176.562 174.600 0.128 0.000 1.030 56 S CA 1.193 59.575 58.200 0.304 0.000 1.003 56 S CB -0.727 62.802 63.200 0.548 0.000 0.813 56 S HN 0.428 nan 8.310 nan 0.000 0.477 57 V N 1.405 121.374 119.914 0.092 0.000 2.469 57 V HA -0.128 3.991 4.120 -0.002 0.000 0.251 57 V C 1.759 177.845 176.094 -0.014 0.000 1.064 57 V CA 1.683 64.009 62.300 0.043 0.000 1.066 57 V CB -0.257 31.588 31.823 0.038 0.000 0.667 57 V HN 0.336 nan 8.190 nan 0.000 0.461 58 K N -0.616 119.758 120.400 -0.044 0.000 2.358 58 K HA 0.183 4.502 4.320 -0.002 0.000 0.197 58 K C 1.447 177.954 176.600 -0.155 0.000 1.025 58 K CA 0.801 57.037 56.287 -0.085 0.000 1.104 58 K CB 0.695 33.148 32.500 -0.078 0.000 0.855 58 K HN 0.741 nan 8.250 nan 0.000 0.531 59 S N -1.125 114.450 115.700 -0.207 0.000 3.517 59 S HA 0.037 4.506 4.470 -0.002 0.000 0.173 59 S C 1.514 175.831 174.600 -0.472 0.000 0.785 59 S CA -0.267 57.680 58.200 -0.421 0.000 0.932 59 S CB -0.609 62.211 63.200 -0.633 0.000 1.213 59 S HN 0.075 nan 8.310 nan 0.000 0.772 60 Y N 2.266 122.398 120.300 -0.280 0.000 2.574 60 Y HA 0.384 4.932 4.550 -0.003 0.000 0.294 60 Y C 1.768 177.451 175.900 -0.362 0.000 1.142 60 Y CA 0.366 58.148 58.100 -0.530 0.000 1.314 60 Y CB -0.501 37.184 38.460 -1.291 0.000 0.991 60 Y HN 0.237 nan 8.280 nan 0.000 0.555 61 L N -0.562 120.622 121.223 -0.066 0.000 2.693 61 L HA 0.142 4.481 4.340 -0.002 0.000 0.235 61 L C 0.578 177.386 176.870 -0.103 0.000 1.127 61 L CA -0.131 54.684 54.840 -0.042 0.000 0.914 61 L CB 0.001 42.107 42.059 0.079 0.000 1.193 61 L HN -0.021 nan 8.230 nan 0.000 0.502 62 N N 1.622 120.245 118.700 -0.127 0.000 2.508 62 N HA 0.141 4.880 4.740 -0.002 0.000 0.253 62 N C 1.000 176.455 175.510 -0.092 0.000 1.145 62 N CA 0.181 53.171 53.050 -0.101 0.000 0.973 62 N CB 0.518 38.935 38.487 -0.117 0.000 1.305 62 N HN 0.200 nan 8.380 nan 0.000 0.506 63 I N 4.136 124.673 120.570 -0.056 0.000 2.127 63 I HA -0.191 3.978 4.170 -0.002 0.000 0.241 63 I C -0.676 175.495 176.117 0.091 0.000 1.075 63 I CA 0.988 62.312 61.300 0.039 0.000 1.334 63 I CB -0.984 37.100 38.000 0.140 0.000 1.040 63 I HN 0.395 nan 8.210 nan 0.000 0.405 64 P HA -0.223 nan 4.420 nan 0.000 0.215 64 P C 1.464 178.770 177.300 0.010 0.000 1.157 64 P CA 2.072 65.195 63.100 0.037 0.000 0.874 64 P CB -0.059 31.651 31.700 0.017 0.000 0.790 65 A N -1.109 121.696 122.820 -0.025 0.000 1.930 65 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 65 A C 2.217 179.765 177.584 -0.061 0.000 1.175 65 A CA 1.372 53.374 52.037 -0.058 0.000 0.627 65 A CB -1.556 17.386 19.000 -0.098 0.000 0.815 65 A HN 0.120 nan 8.150 nan 0.000 0.443 66 I N -0.445 120.101 120.570 -0.040 0.000 2.202 66 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 66 I C 2.247 178.347 176.117 -0.028 0.000 1.091 66 I CA 1.222 62.510 61.300 -0.019 0.000 1.368 66 I CB -0.260 37.762 38.000 0.037 0.000 1.058 66 I HN 0.281 nan 8.210 nan 0.000 0.410 67 I N -0.122 120.457 120.570 0.015 0.000 2.315 67 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 67 I C 2.598 178.665 176.117 -0.084 0.000 1.117 67 I CA 1.042 62.302 61.300 -0.067 0.000 1.404 67 I CB -0.282 37.753 38.000 0.057 0.000 1.071 67 I HN 0.133 nan 8.210 nan 0.000 0.419 68 S N 0.777 116.463 115.700 -0.024 0.000 2.370 68 S HA -0.193 4.276 4.470 -0.002 0.000 0.226 68 S C 2.279 176.854 174.600 -0.041 0.000 1.033 68 S CA 1.441 59.634 58.200 -0.012 0.000 1.011 68 S CB -0.338 62.855 63.200 -0.011 0.000 0.852 68 S HN 0.550 nan 8.310 nan 0.000 0.457 69 A N 1.517 124.294 122.820 -0.072 0.000 1.902 69 A HA 0.050 4.369 4.320 -0.002 0.000 0.217 69 A C 2.354 179.877 177.584 -0.102 0.000 1.181 69 A CA 1.804 53.794 52.037 -0.079 0.000 0.623 69 A CB -1.109 17.839 19.000 -0.087 0.000 0.818 69 A HN 0.525 nan 8.150 nan 0.000 0.443 70 A N -0.270 122.423 122.820 -0.211 0.000 1.902 70 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 70 A C 1.948 179.445 177.584 -0.145 0.000 1.181 70 A CA 1.702 53.524 52.037 -0.358 0.000 0.623 70 A CB -0.562 17.858 19.000 -0.967 0.000 0.818 70 A HN 0.643 nan 8.150 nan 0.000 0.443 71 E N -0.385 119.804 120.200 -0.019 0.000 2.031 71 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 71 E C 1.962 178.634 176.600 0.120 0.000 0.994 71 E CA 1.618 58.158 56.400 0.234 0.000 0.800 71 E CB -0.456 29.378 29.700 0.223 0.000 0.752 71 E HN 0.876 nan 8.360 nan 0.000 0.447 72 I N -0.318 120.282 120.570 0.051 0.000 2.394 72 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 72 I C 2.324 178.460 176.117 0.031 0.000 1.136 72 I CA 1.746 63.066 61.300 0.033 0.000 1.425 72 I CB -0.682 37.323 38.000 0.009 0.000 1.079 72 I HN -0.054 nan 8.210 nan 0.000 0.425 73 T N -2.057 112.513 114.554 0.027 0.000 3.081 73 T HA 0.379 4.728 4.350 -0.002 0.000 0.255 73 T C 1.657 176.386 174.700 0.047 0.000 1.113 73 T CA 0.278 62.394 62.100 0.026 0.000 1.082 73 T CB -0.449 68.424 68.868 0.009 0.000 0.939 73 T HN 0.891 nan 8.240 nan 0.000 0.506 74 G N 1.522 110.371 108.800 0.082 0.000 2.176 74 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.252 74 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.252 74 G C 0.257 175.231 174.900 0.122 0.000 1.024 74 G CA -0.065 45.098 45.100 0.105 0.000 0.755 74 G HN 1.138 nan 8.290 nan 0.000 0.507 75 A N -0.860 122.037 122.820 0.128 0.000 2.366 75 A HA 0.727 5.046 4.320 -0.002 0.000 0.249 75 A C 1.678 179.416 177.584 0.257 0.000 1.084 75 A CA 0.707 52.813 52.037 0.115 0.000 0.794 75 A CB 0.910 19.920 19.000 0.017 0.000 1.034 75 A HN 1.641 nan 8.150 nan 0.000 0.491 76 V N -2.380 117.655 119.914 0.202 0.000 3.635 76 V HA 0.634 4.753 4.120 -0.002 0.000 0.266 76 V C 0.571 176.824 176.094 0.265 0.000 1.316 76 V CA 0.901 63.347 62.300 0.244 0.000 1.060 76 V CB -0.879 31.008 31.823 0.107 0.000 0.820 76 V HN 1.688 nan 8.190 nan 0.000 0.447 77 A N 0.004 122.923 122.820 0.164 0.000 2.609 77 A HA 0.870 5.189 4.320 -0.002 0.000 0.291 77 A C -1.320 176.272 177.584 0.014 0.000 1.096 77 A CA -0.649 51.443 52.037 0.091 0.000 0.684 77 A CB 1.711 20.732 19.000 0.035 0.000 1.282 77 A HN 0.291 nan 8.150 nan 0.000 0.412 78 I N 1.757 122.314 120.570 -0.021 0.000 2.478 78 I HA 0.285 4.454 4.170 -0.002 0.000 0.287 78 I C -0.936 175.118 176.117 -0.105 0.000 1.042 78 I CA -0.488 60.796 61.300 -0.027 0.000 1.067 78 I CB 1.853 39.864 38.000 0.019 0.000 1.233 78 I HN 0.720 nan 8.210 nan 0.000 0.431 79 H N 8.780 127.770 119.070 -0.133 0.000 2.594 79 H HA 0.330 4.885 4.556 -0.002 0.000 0.304 79 H C -2.014 173.235 175.328 -0.132 0.000 1.068 79 H CA -2.258 53.676 56.048 -0.190 0.000 1.308 79 H CB 1.909 31.581 29.762 -0.148 0.000 1.409 79 H HN 0.328 nan 8.280 nan 0.000 0.460 80 P HA 0.073 nan 4.420 nan 0.000 0.245 80 P C 0.838 178.226 177.300 0.147 0.000 1.206 80 P CA 1.018 64.222 63.100 0.173 0.000 0.781 80 P CB 0.743 32.570 31.700 0.212 0.000 0.994 81 G N 0.942 109.864 108.800 0.204 0.000 2.574 81 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.286 81 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.286 81 G C -0.497 174.426 174.900 0.038 0.000 1.212 81 G CA 0.461 45.523 45.100 -0.064 0.000 0.979 81 G HN 0.442 nan 8.290 nan 0.000 0.557 82 Y N -1.239 119.099 120.300 0.063 0.000 2.621 82 Y HA 0.715 5.263 4.550 -0.002 0.000 0.334 82 Y C 1.097 177.004 175.900 0.011 0.000 1.074 82 Y CA -0.444 57.686 58.100 0.049 0.000 1.149 82 Y CB 0.591 39.066 38.460 0.024 0.000 1.302 82 Y HN 2.562 nan 8.280 nan 0.000 0.501 83 G N 0.838 109.792 108.800 0.257 0.000 2.601 83 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.261 83 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.261 83 G C 0.160 175.079 174.900 0.032 0.000 1.289 83 G CA 0.495 45.600 45.100 0.008 0.000 0.920 83 G HN 1.288 nan 8.290 nan 0.000 0.571 84 F N -1.845 118.149 119.950 0.074 0.000 2.923 84 F HA -0.332 4.193 4.527 -0.002 0.000 0.242 84 F C 2.289 178.107 175.800 0.030 0.000 1.463 84 F CA 2.396 60.419 58.000 0.039 0.000 1.856 84 F CB -1.177 37.822 39.000 -0.001 0.000 0.517 84 F HN 0.428 nan 8.300 nan 0.000 0.325 85 L N 0.368 121.727 121.223 0.226 0.000 2.700 85 L HA 0.137 4.476 4.340 -0.002 0.000 0.234 85 L C 1.868 178.929 176.870 0.319 0.000 1.156 85 L CA 0.584 55.486 54.840 0.104 0.000 0.946 85 L CB -0.176 41.645 42.059 -0.396 0.000 1.216 85 L HN 0.513 nan 8.230 nan 0.000 0.493 86 S N -0.615 115.272 115.700 0.312 0.000 2.402 86 S HA -0.098 4.371 4.470 -0.002 0.000 0.229 86 S C 1.362 176.176 174.600 0.357 0.000 1.021 86 S CA 0.833 59.256 58.200 0.371 0.000 0.974 86 S CB -0.039 63.316 63.200 0.259 0.000 0.800 86 S HN 0.397 nan 8.310 nan 0.000 0.484 87 E N 1.458 121.802 120.200 0.241 0.000 2.499 87 E HA 0.227 4.576 4.350 -0.002 0.000 0.199 87 E C -0.460 176.221 176.600 0.134 0.000 1.016 87 E CA -0.175 56.328 56.400 0.171 0.000 0.933 87 E CB -0.113 29.656 29.700 0.115 0.000 1.050 87 E HN 0.437 nan 8.360 nan 0.000 0.462 88 N N 1.223 120.027 118.700 0.174 0.000 2.469 88 N HA 0.152 4.891 4.740 -0.002 0.000 0.239 88 N C 0.652 176.206 175.510 0.072 0.000 1.053 88 N CA 0.042 53.175 53.050 0.137 0.000 0.937 88 N CB 1.266 39.858 38.487 0.175 0.000 1.163 88 N HN -0.041 nan 8.380 nan 0.000 0.509 89 A N 4.386 127.214 122.820 0.013 0.000 1.933 89 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 89 A C 1.835 179.373 177.584 -0.078 0.000 1.175 89 A CA 1.154 53.152 52.037 -0.063 0.000 0.628 89 A CB -0.221 18.757 19.000 -0.037 0.000 0.814 89 A HN 0.662 nan 8.150 nan 0.000 0.444 90 N N -0.906 117.792 118.700 -0.003 0.000 2.166 90 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 90 N C 1.424 176.955 175.510 0.034 0.000 1.019 90 N CA 1.424 54.481 53.050 0.011 0.000 0.856 90 N CB -0.639 37.876 38.487 0.046 0.000 0.993 90 N HN 0.631 nan 8.380 nan 0.000 0.426 91 F N 1.496 121.395 119.950 -0.084 0.000 2.075 91 F HA -0.185 4.342 4.527 -0.001 0.000 0.297 91 F C 2.201 177.878 175.800 -0.205 0.000 1.113 91 F CA 1.495 59.447 58.000 -0.079 0.000 1.218 91 F CB -0.134 38.862 39.000 -0.006 0.000 0.984 91 F HN 0.048 nan 8.300 nan 0.000 0.472 92 A N -0.062 122.376 122.820 -0.637 0.000 1.908 92 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 92 A C 2.112 179.349 177.584 -0.578 0.000 1.181 92 A CA 1.987 53.323 52.037 -1.168 0.000 0.627 92 A CB -1.096 17.037 19.000 -1.445 0.000 0.818 92 A HN 0.607 nan 8.150 nan 0.000 0.445 93 E N -0.517 119.479 120.200 -0.340 0.000 2.038 93 E HA -0.266 4.083 4.350 -0.002 0.000 0.195 93 E C 2.280 178.792 176.600 -0.146 0.000 1.000 93 E CA 1.596 57.883 56.400 -0.189 0.000 0.803 93 E CB -0.159 29.472 29.700 -0.115 0.000 0.750 93 E HN 0.762 nan 8.360 nan 0.000 0.448 94 Q N -0.241 119.481 119.800 -0.130 0.000 2.084 94 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 94 Q C 2.331 178.285 176.000 -0.076 0.000 0.978 94 Q CA 1.531 57.295 55.803 -0.065 0.000 0.844 94 Q CB 0.027 28.772 28.738 0.011 0.000 0.898 94 Q HN 0.212 nan 8.270 nan 0.000 0.426 95 V N 1.464 121.248 119.914 -0.217 0.000 2.255 95 V HA -0.263 3.856 4.120 -0.002 0.000 0.247 95 V C 2.187 178.298 176.094 0.028 0.000 1.051 95 V CA 1.875 64.103 62.300 -0.120 0.000 1.018 95 V CB -0.490 31.159 31.823 -0.290 0.000 0.641 95 V HN 0.354 nan 8.190 nan 0.000 0.445 96 E N -0.098 120.070 120.200 -0.053 0.000 2.077 96 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 96 E C 2.386 178.964 176.600 -0.037 0.000 0.989 96 E CA 0.950 57.332 56.400 -0.030 0.000 0.800 96 E CB -0.333 29.332 29.700 -0.059 0.000 0.746 96 E HN 0.523 nan 8.360 nan 0.000 0.452 97 R N 0.576 121.052 120.500 -0.041 0.000 2.105 97 R HA -0.052 4.287 4.340 -0.002 0.000 0.239 97 R C 2.319 178.603 176.300 -0.026 0.000 1.135 97 R CA 1.310 57.390 56.100 -0.033 0.000 0.967 97 R CB -0.146 30.139 30.300 -0.025 0.000 0.861 97 R HN 0.017 nan 8.270 nan 0.000 0.442 98 S N -1.039 114.672 115.700 0.018 0.000 2.555 98 S HA 0.042 4.511 4.470 -0.002 0.000 0.230 98 S C 1.195 175.683 174.600 -0.187 0.000 0.978 98 S CA 0.850 59.073 58.200 0.039 0.000 0.934 98 S CB 0.656 64.014 63.200 0.263 0.000 0.766 98 S HN 0.684 nan 8.310 nan 0.000 0.533 99 G N 0.480 109.161 108.800 -0.199 0.000 2.144 99 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 99 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 99 G C -0.104 174.525 174.900 -0.452 0.000 0.988 99 G CA -0.498 44.399 45.100 -0.339 0.000 0.659 99 G HN 0.403 nan 8.290 nan 0.000 0.522 100 F N 0.250 120.185 119.950 -0.025 0.000 2.440 100 F HA 0.716 5.242 4.527 -0.001 0.000 0.328 100 F C 1.102 176.893 175.800 -0.015 0.000 1.070 100 F CA -1.315 56.675 58.000 -0.018 0.000 1.011 100 F CB 0.969 39.961 39.000 -0.013 0.000 1.226 100 F HN -0.069 nan 8.300 nan 0.000 0.491 101 I N 2.320 123.002 120.570 0.187 0.000 2.416 101 I HA 0.075 4.244 4.170 -0.002 0.000 0.288 101 I C -0.580 175.600 176.117 0.106 0.000 1.051 101 I CA -0.179 61.182 61.300 0.101 0.000 1.375 101 I CB 0.486 38.513 38.000 0.045 0.000 1.407 101 I HN 0.419 nan 8.210 nan 0.000 0.516 102 F N 7.643 127.554 119.950 -0.066 0.000 2.411 102 F HA 0.438 4.964 4.527 -0.002 0.000 0.355 102 F C 0.230 175.956 175.800 -0.123 0.000 1.117 102 F CA -0.528 57.405 58.000 -0.113 0.000 1.139 102 F CB 0.627 39.534 39.000 -0.155 0.000 1.120 102 F HN 0.272 nan 8.300 nan 0.000 0.493 103 I N 7.086 127.254 120.570 -0.669 0.000 2.278 103 I HA 0.405 4.574 4.170 -0.002 0.000 0.300 103 I C 0.582 176.272 176.117 -0.711 0.000 1.174 103 I CA 0.535 61.471 61.300 -0.608 0.000 1.347 103 I CB -0.769 36.829 38.000 -0.669 0.000 1.473 103 I HN 0.792 nan 8.210 nan 0.000 0.595 104 G N 6.291 114.899 108.800 -0.319 0.000 2.323 104 G HA2 0.295 4.254 3.960 -0.002 0.000 0.291 104 G HA3 0.295 4.254 3.960 -0.002 0.000 0.291 104 G C -3.287 171.613 174.900 -0.000 0.000 1.278 104 G CA -0.758 44.286 45.100 -0.093 0.000 0.860 104 G HN 0.154 nan 8.290 nan 0.000 0.504 105 P HA 0.339 nan 4.420 nan 0.000 0.279 105 P C -0.472 176.798 177.300 -0.049 0.000 1.282 105 P CA -0.536 62.446 63.100 -0.197 0.000 0.788 105 P CB 0.437 31.930 31.700 -0.345 0.000 1.139 106 K N 0.005 120.349 120.400 -0.094 0.000 2.414 106 K HA 0.129 4.448 4.320 -0.002 0.000 0.272 106 K C 1.463 178.009 176.600 -0.089 0.000 0.993 106 K CA 0.208 56.451 56.287 -0.074 0.000 0.964 106 K CB -0.089 32.372 32.500 -0.066 0.000 0.925 106 K HN 0.462 nan 8.250 nan 0.000 0.487 107 A N 3.276 126.017 122.820 -0.131 0.000 1.948 107 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 107 A C 1.980 179.515 177.584 -0.081 0.000 1.177 107 A CA 1.866 53.813 52.037 -0.151 0.000 0.636 107 A CB -0.352 18.542 19.000 -0.175 0.000 0.815 107 A HN 0.868 nan 8.150 nan 0.000 0.449 108 E N -1.071 119.093 120.200 -0.060 0.000 2.118 108 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 108 E C 2.054 178.644 176.600 -0.016 0.000 0.992 108 E CA 1.741 58.120 56.400 -0.034 0.000 0.804 108 E CB -0.193 29.490 29.700 -0.028 0.000 0.741 108 E HN 0.675 nan 8.360 nan 0.000 0.458 109 T N 0.824 115.371 114.554 -0.011 0.000 2.812 109 T HA -0.058 4.291 4.350 -0.002 0.000 0.264 109 T C 1.939 176.667 174.700 0.047 0.000 1.042 109 T CA 0.678 62.796 62.100 0.030 0.000 1.140 109 T CB -0.113 68.774 68.868 0.032 0.000 0.870 109 T HN 0.112 nan 8.240 nan 0.000 0.445 110 I N 0.826 121.410 120.570 0.024 0.000 2.208 110 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 110 I C 2.839 178.966 176.117 0.016 0.000 1.097 110 I CA 1.358 62.678 61.300 0.035 0.000 1.363 110 I CB -0.343 37.661 38.000 0.007 0.000 1.051 110 I HN 0.112 nan 8.210 nan 0.000 0.413 111 R N 0.700 121.197 120.500 -0.004 0.000 2.081 111 R HA -0.206 4.133 4.340 -0.002 0.000 0.235 111 R C 2.359 178.655 176.300 -0.006 0.000 1.131 111 R CA 1.449 57.544 56.100 -0.008 0.000 0.960 111 R CB -0.282 30.009 30.300 -0.015 0.000 0.856 111 R HN 0.208 nan 8.270 nan 0.000 0.436 112 L N 0.377 121.599 121.223 -0.001 0.000 2.042 112 L HA -0.171 4.167 4.340 -0.002 0.000 0.210 112 L C 1.872 178.738 176.870 -0.006 0.000 1.076 112 L CA 1.862 56.700 54.840 -0.004 0.000 0.749 112 L CB -0.259 41.802 42.059 0.003 0.000 0.893 112 L HN 0.231 nan 8.230 nan 0.000 0.432 113 M N -1.018 118.585 119.600 0.006 0.000 2.506 113 M HA 0.128 4.607 4.480 -0.002 0.000 0.260 113 M C 2.095 178.389 176.300 -0.010 0.000 1.104 113 M CA 1.047 56.348 55.300 0.001 0.000 1.112 113 M CB -1.813 30.789 32.600 0.004 0.000 1.401 113 M HN 0.393 nan 8.290 nan 0.000 0.473 114 G N -0.300 108.493 108.800 -0.012 0.000 2.623 114 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.214 114 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.214 114 G C 0.276 175.143 174.900 -0.054 0.000 1.138 114 G CA 0.058 45.138 45.100 -0.033 0.000 0.794 114 G HN 0.395 nan 8.290 nan 0.000 0.535 115 D N 0.022 120.397 120.400 -0.040 0.000 2.428 115 D HA 0.295 4.934 4.640 -0.002 0.000 0.221 115 D C 1.195 177.460 176.300 -0.059 0.000 1.123 115 D CA -0.505 53.468 54.000 -0.046 0.000 0.869 115 D CB 1.216 41.996 40.800 -0.032 0.000 1.032 115 D HN -0.207 nan 8.370 nan 0.000 0.506 116 K N 2.132 122.491 120.400 -0.069 0.000 2.097 116 K HA -0.047 4.272 4.320 -0.002 0.000 0.206 116 K C 1.842 178.275 176.600 -0.279 0.000 1.049 116 K CA 0.658 56.879 56.287 -0.110 0.000 0.933 116 K CB -0.278 32.220 32.500 -0.004 0.000 0.717 116 K HN 0.303 nan 8.250 nan 0.000 0.442 117 V N 0.284 120.005 119.914 -0.323 0.000 2.261 117 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 117 V C 2.008 177.999 176.094 -0.171 0.000 1.047 117 V CA 2.087 64.183 62.300 -0.341 0.000 1.015 117 V CB -0.524 31.175 31.823 -0.208 0.000 0.642 117 V HN 0.241 nan 8.190 nan 0.000 0.446 118 S N -0.041 115.598 115.700 -0.102 0.000 2.402 118 S HA -0.094 4.374 4.470 -0.002 0.000 0.229 118 S C 2.193 176.758 174.600 -0.058 0.000 1.021 118 S CA 1.218 59.380 58.200 -0.065 0.000 0.974 118 S CB -0.416 62.759 63.200 -0.042 0.000 0.800 118 S HN 0.634 nan 8.310 nan 0.000 0.484 119 A N 1.639 124.431 122.820 -0.048 0.000 1.877 119 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 119 A C 2.054 179.619 177.584 -0.031 0.000 1.186 119 A CA 1.255 53.281 52.037 -0.018 0.000 0.620 119 A CB -0.726 18.307 19.000 0.055 0.000 0.822 119 A HN 0.472 nan 8.150 nan 0.000 0.443 120 I N -0.254 120.322 120.570 0.010 0.000 2.226 120 I HA -0.293 3.875 4.170 -0.002 0.000 0.245 120 I C 2.968 179.054 176.117 -0.052 0.000 1.100 120 I CA 1.083 62.397 61.300 0.024 0.000 1.374 120 I CB -0.294 37.705 38.000 -0.002 0.000 1.057 120 I HN 0.366 nan 8.210 nan 0.000 0.413 121 A N 0.598 123.381 122.820 -0.062 0.000 1.933 121 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 121 A C 2.517 180.066 177.584 -0.060 0.000 1.175 121 A CA 1.893 53.899 52.037 -0.052 0.000 0.628 121 A CB -0.811 18.161 19.000 -0.047 0.000 0.814 121 A HN 0.443 nan 8.150 nan 0.000 0.444 122 A N -0.954 121.821 122.820 -0.075 0.000 1.898 122 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 122 A C 2.158 179.674 177.584 -0.114 0.000 1.181 122 A CA 1.916 53.906 52.037 -0.078 0.000 0.620 122 A CB -0.441 18.517 19.000 -0.069 0.000 0.819 122 A HN 0.418 nan 8.150 nan 0.000 0.442 123 M N -0.256 119.224 119.600 -0.201 0.000 2.132 123 M HA -0.083 4.396 4.480 -0.002 0.000 0.263 123 M C 2.070 178.278 176.300 -0.154 0.000 1.065 123 M CA 1.894 57.025 55.300 -0.281 0.000 1.122 123 M CB -1.257 30.919 32.600 -0.708 0.000 1.365 123 M HN 0.555 nan 8.290 nan 0.000 0.411 124 K N 0.665 121.007 120.400 -0.097 0.000 2.026 124 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 124 K C 2.151 178.730 176.600 -0.034 0.000 1.048 124 K CA 1.611 57.878 56.287 -0.033 0.000 0.929 124 K CB -0.094 32.405 32.500 -0.002 0.000 0.713 124 K HN 0.187 nan 8.250 nan 0.000 0.439 125 K N 0.003 120.378 120.400 -0.042 0.000 2.103 125 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 125 K C 1.714 178.288 176.600 -0.042 0.000 1.048 125 K CA 1.389 57.655 56.287 -0.035 0.000 0.930 125 K CB -0.160 32.320 32.500 -0.033 0.000 0.716 125 K HN 0.253 nan 8.250 nan 0.000 0.444 126 A N -0.127 122.657 122.820 -0.059 0.000 2.167 126 A HA 0.148 4.467 4.320 -0.002 0.000 0.214 126 A C 1.389 178.926 177.584 -0.077 0.000 1.151 126 A CA 1.055 53.053 52.037 -0.065 0.000 0.735 126 A CB -0.313 18.645 19.000 -0.071 0.000 0.802 126 A HN 0.598 nan 8.150 nan 0.000 0.467 127 G N -1.909 106.850 108.800 -0.068 0.000 2.159 127 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.227 127 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.227 127 G C 0.106 174.960 174.900 -0.076 0.000 0.986 127 G CA 0.004 45.062 45.100 -0.069 0.000 0.651 127 G HN 0.738 nan 8.290 nan 0.000 0.523 128 V N 3.059 122.930 119.914 -0.071 0.000 2.555 128 V HA 0.414 4.533 4.120 -0.002 0.000 0.286 128 V C -1.155 174.988 176.094 0.083 0.000 1.044 128 V CA -1.115 61.172 62.300 -0.021 0.000 1.026 128 V CB 1.238 33.018 31.823 -0.072 0.000 0.981 128 V HN 0.263 nan 8.190 nan 0.000 0.480 129 P HA 0.241 nan 4.420 nan 0.000 0.276 129 P C -0.649 176.858 177.300 0.346 0.000 1.235 129 P CA -0.104 63.120 63.100 0.206 0.000 0.772 129 P CB 0.701 32.493 31.700 0.154 0.000 0.871 130 C N 2.389 121.876 119.300 0.313 0.000 2.668 130 C HA 0.474 4.933 4.460 -0.002 0.000 0.355 130 C C 0.470 175.719 174.990 0.433 0.000 1.277 130 C CA -0.644 58.606 59.018 0.387 0.000 1.787 130 C CB 1.899 29.806 27.740 0.280 0.000 2.233 130 C HN 0.352 nan 8.230 nan 0.000 0.495 131 V N 2.711 122.844 119.914 0.364 0.000 2.614 131 V HA 0.188 4.307 4.120 -0.002 0.000 0.291 131 V C -2.073 174.122 176.094 0.167 0.000 1.049 131 V CA -0.768 61.672 62.300 0.233 0.000 1.038 131 V CB 0.174 32.060 31.823 0.106 0.000 0.980 131 V HN 0.763 nan 8.190 nan 0.000 0.481 132 P HA 0.339 nan 4.420 nan 0.000 0.262 132 P C 0.255 177.597 177.300 0.070 0.000 1.182 132 P CA 0.687 63.837 63.100 0.083 0.000 0.761 132 P CB 0.471 32.199 31.700 0.046 0.000 0.795 133 G N 0.495 109.342 108.800 0.078 0.000 2.634 133 G HA2 0.333 4.292 3.960 -0.002 0.000 0.309 133 G HA3 0.333 4.292 3.960 -0.002 0.000 0.309 133 G C 0.629 175.574 174.900 0.076 0.000 1.299 133 G CA -0.071 45.084 45.100 0.092 0.000 0.798 133 G HN 0.305 nan 8.290 nan 0.000 0.490 134 S N -0.543 115.216 115.700 0.098 0.000 2.481 134 S HA 0.037 4.506 4.470 -0.002 0.000 0.231 134 S C 0.515 175.150 174.600 0.058 0.000 0.996 134 S CA 1.276 59.520 58.200 0.074 0.000 0.942 134 S CB -0.193 63.066 63.200 0.097 0.000 0.768 134 S HN 0.650 nan 8.310 nan 0.000 0.520 135 D N 1.893 122.326 120.400 0.055 0.000 2.735 135 D HA -0.035 4.604 4.640 -0.002 0.000 0.235 135 D C 0.397 176.704 176.300 0.011 0.000 1.175 135 D CA 1.539 55.552 54.000 0.021 0.000 0.683 135 D CB -1.640 39.174 40.800 0.023 0.000 1.008 135 D HN 0.913 nan 8.370 nan 0.000 0.416 136 G N -0.587 108.220 108.800 0.012 0.000 2.353 136 G HA2 0.296 4.254 3.960 -0.002 0.000 0.308 136 G HA3 0.296 4.254 3.960 -0.002 0.000 0.308 136 G C -3.255 171.679 174.900 0.057 0.000 1.418 136 G CA -0.942 44.167 45.100 0.016 0.000 0.966 136 G HN -0.004 nan 8.290 nan 0.000 0.638 137 P HA 0.440 nan 4.420 nan 0.000 0.275 137 P C 0.033 177.380 177.300 0.078 0.000 1.228 137 P CA -0.292 62.861 63.100 0.089 0.000 0.786 137 P CB 0.931 32.670 31.700 0.065 0.000 0.927 138 L N 1.881 123.156 121.223 0.088 0.000 2.331 138 L HA 0.416 4.755 4.340 -0.002 0.000 0.278 138 L C 1.549 178.448 176.870 0.048 0.000 1.106 138 L CA -0.201 54.675 54.840 0.061 0.000 0.824 138 L CB 0.363 42.455 42.059 0.055 0.000 1.142 138 L HN 0.483 nan 8.230 nan 0.000 0.443 139 G N 0.973 109.795 108.800 0.038 0.000 2.543 139 G HA2 0.111 4.070 3.960 -0.002 0.000 0.267 139 G HA3 0.111 4.070 3.960 -0.002 0.000 0.267 139 G C 0.194 175.111 174.900 0.028 0.000 1.406 139 G CA -0.318 44.801 45.100 0.032 0.000 1.048 139 G HN 0.653 nan 8.290 nan 0.000 0.548 140 D N -0.637 119.777 120.400 0.024 0.000 2.349 140 D HA 0.014 4.653 4.640 -0.002 0.000 0.215 140 D C 0.164 176.476 176.300 0.020 0.000 1.016 140 D CA 0.201 54.214 54.000 0.022 0.000 0.870 140 D CB 0.305 41.117 40.800 0.019 0.000 0.917 140 D HN 0.206 nan 8.370 nan 0.000 0.524 141 D N 1.280 121.692 120.400 0.020 0.000 2.348 141 D HA -0.025 4.614 4.640 -0.002 0.000 0.259 141 D C 1.259 177.572 176.300 0.021 0.000 1.296 141 D CA -0.134 53.877 54.000 0.019 0.000 0.931 141 D CB 0.644 41.455 40.800 0.018 0.000 1.067 141 D HN -0.180 nan 8.370 nan 0.000 0.503 142 M N 2.250 121.863 119.600 0.021 0.000 2.394 142 M HA -0.092 4.387 4.480 -0.002 0.000 0.264 142 M C 1.072 177.388 176.300 0.027 0.000 1.073 142 M CA 0.760 56.075 55.300 0.025 0.000 1.111 142 M CB -0.264 32.350 32.600 0.024 0.000 1.401 142 M HN 0.377 nan 8.290 nan 0.000 0.448 143 D N 0.392 120.806 120.400 0.023 0.000 2.097 143 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 143 D C 1.944 178.257 176.300 0.022 0.000 0.984 143 D CA 1.092 55.106 54.000 0.023 0.000 0.826 143 D CB -0.094 40.717 40.800 0.019 0.000 0.973 143 D HN 0.369 nan 8.370 nan 0.000 0.460 144 K N 0.620 121.032 120.400 0.019 0.000 2.063 144 K HA -0.102 4.216 4.320 -0.002 0.000 0.208 144 K C 1.877 178.487 176.600 0.017 0.000 1.048 144 K CA 0.780 57.078 56.287 0.017 0.000 0.928 144 K CB -0.053 32.458 32.500 0.018 0.000 0.713 144 K HN 0.037 nan 8.250 nan 0.000 0.442 145 N N 1.013 119.726 118.700 0.021 0.000 2.120 145 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 145 N C 1.756 177.278 175.510 0.020 0.000 1.024 145 N CA 1.142 54.205 53.050 0.022 0.000 0.852 145 N CB -0.197 38.307 38.487 0.029 0.000 1.003 145 N HN 0.193 nan 8.380 nan 0.000 0.424 146 R N 0.648 121.170 120.500 0.036 0.000 2.091 146 R HA -0.011 4.327 4.340 -0.002 0.000 0.238 146 R C 2.180 178.492 176.300 0.020 0.000 1.136 146 R CA 1.291 57.423 56.100 0.054 0.000 0.959 146 R CB -0.293 30.048 30.300 0.069 0.000 0.856 146 R HN 0.202 nan 8.270 nan 0.000 0.437 147 A N 1.097 123.925 122.820 0.013 0.000 1.902 147 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 147 A C 2.120 179.691 177.584 -0.021 0.000 1.181 147 A CA 1.256 53.293 52.037 0.001 0.000 0.623 147 A CB -0.456 18.549 19.000 0.008 0.000 0.818 147 A HN 0.192 nan 8.150 nan 0.000 0.443 148 I N -0.242 120.314 120.570 -0.023 0.000 2.179 148 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 148 I C 2.982 179.042 176.117 -0.094 0.000 1.088 148 I CA 1.106 62.384 61.300 -0.036 0.000 1.357 148 I CB -0.366 37.626 38.000 -0.014 0.000 1.051 148 I HN 0.349 nan 8.210 nan 0.000 0.409 149 A N 0.558 123.290 122.820 -0.148 0.000 1.940 149 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 149 A C 2.401 179.729 177.584 -0.426 0.000 1.176 149 A CA 1.943 53.760 52.037 -0.367 0.000 0.631 149 A CB -0.548 18.162 19.000 -0.484 0.000 0.814 149 A HN 0.363 nan 8.150 nan 0.000 0.446 150 K N -0.708 119.565 120.400 -0.211 0.000 2.026 150 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 150 K C 2.411 178.963 176.600 -0.080 0.000 1.048 150 K CA 1.177 57.402 56.287 -0.102 0.000 0.929 150 K CB -0.239 32.256 32.500 -0.008 0.000 0.713 150 K HN 0.334 nan 8.250 nan 0.000 0.439 151 R N 1.139 121.601 120.500 -0.064 0.000 2.094 151 R HA -0.157 4.182 4.340 -0.002 0.000 0.239 151 R C 2.207 178.478 176.300 -0.047 0.000 1.137 151 R CA 1.854 57.930 56.100 -0.039 0.000 0.943 151 R CB -0.583 29.702 30.300 -0.025 0.000 0.850 151 R HN 0.314 nan 8.270 nan 0.000 0.433 152 I N -0.335 120.188 120.570 -0.079 0.000 2.252 152 I HA -0.094 4.075 4.170 -0.002 0.000 0.245 152 I C 0.955 177.024 176.117 -0.079 0.000 1.102 152 I CA 1.138 62.395 61.300 -0.073 0.000 1.385 152 I CB -0.351 37.596 38.000 -0.088 0.000 1.064 152 I HN 0.486 nan 8.210 nan 0.000 0.414 153 G N 0.102 108.822 108.800 -0.134 0.000 3.322 153 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.686 153 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.686 153 G C -0.648 174.200 174.900 -0.087 0.000 1.015 153 G CA -0.973 44.077 45.100 -0.084 0.000 0.826 153 G HN 0.039 nan 8.290 nan 0.000 0.538 154 Y N 2.747 123.060 120.300 0.022 0.000 2.457 154 Y HA 0.393 4.942 4.550 -0.002 0.000 0.341 154 Y C -0.613 175.310 175.900 0.037 0.000 1.240 154 Y CA -0.533 57.583 58.100 0.027 0.000 1.437 154 Y CB 0.417 38.885 38.460 0.015 0.000 1.328 154 Y HN 0.529 nan 8.280 nan 0.000 0.588 155 P HA 0.207 nan 4.420 nan 0.000 0.275 155 P C -0.942 176.497 177.300 0.232 0.000 1.228 155 P CA -0.198 63.076 63.100 0.291 0.000 0.786 155 P CB 1.323 33.170 31.700 0.245 0.000 0.927 156 V N 0.728 120.769 119.914 0.211 0.000 3.103 156 V HA 0.684 4.803 4.120 -0.002 0.000 0.318 156 V C -0.382 175.765 176.094 0.087 0.000 1.114 156 V CA -1.191 61.171 62.300 0.103 0.000 1.020 156 V CB 2.114 33.917 31.823 -0.033 0.000 1.085 156 V HN 0.531 nan 8.190 nan 0.000 0.446 157 I N 1.939 122.550 120.570 0.068 0.000 2.498 157 I HA 0.532 4.701 4.170 -0.002 0.000 0.290 157 I C -1.226 174.854 176.117 -0.060 0.000 1.032 157 I CA -0.891 60.416 61.300 0.012 0.000 1.073 157 I CB 1.650 39.723 38.000 0.121 0.000 1.251 157 I HN 0.569 nan 8.210 nan 0.000 0.426 158 I N 7.167 127.683 120.570 -0.089 0.000 2.365 158 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 158 I C -0.186 175.799 176.117 -0.220 0.000 1.004 158 I CA -0.417 60.800 61.300 -0.140 0.000 1.311 158 I CB 0.950 38.906 38.000 -0.074 0.000 1.401 158 I HN 0.531 nan 8.210 nan 0.000 0.491 159 K N 3.840 123.982 120.400 -0.429 0.000 2.422 159 K HA 0.719 5.038 4.320 -0.002 0.000 0.251 159 K C -0.654 175.727 176.600 -0.366 0.000 0.933 159 K CA -0.728 55.262 56.287 -0.495 0.000 0.798 159 K CB 2.672 34.665 32.500 -0.845 0.000 1.238 159 K HN 0.702 nan 8.250 nan 0.000 0.428 160 A N 1.186 123.951 122.820 -0.092 0.000 2.409 160 A HA 0.102 4.421 4.320 -0.002 0.000 0.262 160 A C 1.168 178.823 177.584 0.117 0.000 1.113 160 A CA -0.045 52.032 52.037 0.067 0.000 0.790 160 A CB 0.885 20.017 19.000 0.221 0.000 1.046 160 A HN 0.780 nan 8.150 nan 0.000 0.496 161 S N 2.238 118.058 115.700 0.200 0.000 2.402 161 S HA -0.058 4.411 4.470 -0.002 0.000 0.229 161 S C 1.718 176.299 174.600 -0.032 0.000 1.021 161 S CA 1.793 60.103 58.200 0.184 0.000 0.974 161 S CB -0.289 62.989 63.200 0.131 0.000 0.800 161 S HN 1.064 nan 8.310 nan 0.000 0.484 162 G N 0.026 108.732 108.800 -0.157 0.000 2.920 162 G HA2 0.415 4.374 3.960 -0.002 0.000 0.208 162 G HA3 0.415 4.374 3.960 -0.002 0.000 0.208 162 G C 0.593 174.862 174.900 -1.052 0.000 1.159 162 G CA 0.303 45.146 45.100 -0.429 0.000 0.784 162 G HN 0.598 nan 8.290 nan 0.000 0.535 163 G N -0.903 107.409 108.800 -0.814 0.000 2.630 163 G HA2 0.651 4.610 3.960 -0.002 0.000 0.223 163 G HA3 0.651 4.610 3.960 -0.002 0.000 0.223 163 G C 0.174 174.897 174.900 -0.296 0.000 1.434 163 G CA -0.071 44.592 45.100 -0.727 0.000 1.057 163 G HN 1.163 nan 8.290 nan 0.000 0.570 164 G N -4.104 104.620 108.800 -0.128 0.000 2.333 164 G HA2 0.485 4.444 3.960 -0.002 0.000 0.330 164 G HA3 0.485 4.444 3.960 -0.002 0.000 0.330 164 G C 0.514 175.385 174.900 -0.048 0.000 1.465 164 G CA 0.458 45.512 45.100 -0.076 0.000 0.996 164 G HN 2.237 nan 8.290 nan 0.000 0.655 165 G N -1.088 107.687 108.800 -0.042 0.000 2.305 165 G HA2 0.349 4.308 3.960 -0.002 0.000 0.287 165 G HA3 0.349 4.308 3.960 -0.002 0.000 0.287 165 G C 2.141 176.993 174.900 -0.080 0.000 1.036 165 G CA 1.403 46.489 45.100 -0.023 0.000 0.887 165 G HN 3.001 nan 8.290 nan 0.000 0.505 166 G N -1.690 106.992 108.800 -0.197 0.000 2.199 166 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.254 166 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.254 166 G C 0.554 175.247 174.900 -0.345 0.000 0.982 166 G CA 0.833 45.590 45.100 -0.571 0.000 0.632 166 G HN 0.959 nan 8.290 nan 0.000 0.529 167 R N 0.379 120.818 120.500 -0.102 0.000 2.390 167 R HA 0.476 4.815 4.340 -0.002 0.000 0.291 167 R C 1.137 177.497 176.300 0.100 0.000 1.070 167 R CA 0.478 56.604 56.100 0.043 0.000 1.014 167 R CB 0.819 31.225 30.300 0.176 0.000 1.007 167 R HN 1.359 nan 8.270 nan 0.000 0.466 168 G N 3.378 112.253 108.800 0.124 0.000 2.368 168 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.290 168 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.290 168 G C -0.213 174.708 174.900 0.036 0.000 1.098 168 G CA 0.482 45.675 45.100 0.154 0.000 1.073 168 G HN 0.596 nan 8.290 nan 0.000 0.511 169 M N -1.425 118.167 119.600 -0.013 0.000 2.562 169 M HA 0.825 5.304 4.480 -0.002 0.000 0.281 169 M C -0.703 175.571 176.300 -0.043 0.000 1.195 169 M CA -1.289 53.980 55.300 -0.052 0.000 0.888 169 M CB 1.936 34.489 32.600 -0.078 0.000 1.731 169 M HN 0.616 nan 8.290 nan 0.000 0.493 170 R N 0.559 121.024 120.500 -0.058 0.000 2.668 170 R HA 0.806 5.144 4.340 -0.002 0.000 0.272 170 R C -1.814 174.422 176.300 -0.106 0.000 1.019 170 R CA -1.056 55.004 56.100 -0.068 0.000 0.894 170 R CB 1.839 32.109 30.300 -0.050 0.000 1.228 170 R HN 0.514 nan 8.270 nan 0.000 0.460 171 V N 2.238 122.045 119.914 -0.178 0.000 2.583 171 V HA 0.283 4.402 4.120 -0.002 0.000 0.287 171 V C -0.028 175.973 176.094 -0.156 0.000 1.051 171 V CA -0.473 61.653 62.300 -0.289 0.000 1.010 171 V CB 1.388 32.851 31.823 -0.599 0.000 0.988 171 V HN 0.524 nan 8.190 nan 0.000 0.478 172 V N 6.051 125.921 119.914 -0.074 0.000 2.487 172 V HA 0.471 4.590 4.120 -0.002 0.000 0.298 172 V C 0.594 176.726 176.094 0.064 0.000 1.028 172 V CA -0.616 61.693 62.300 0.015 0.000 0.860 172 V CB 1.604 33.503 31.823 0.126 0.000 0.991 172 V HN 0.837 nan 8.190 nan 0.000 0.427 173 R N 2.370 122.826 120.500 -0.073 0.000 2.437 173 R HA 0.491 4.830 4.340 -0.002 0.000 0.257 173 R C 0.632 176.670 176.300 -0.437 0.000 0.927 173 R CA 0.349 56.378 56.100 -0.118 0.000 1.078 173 R CB 1.385 31.631 30.300 -0.090 0.000 1.161 173 R HN 0.848 nan 8.270 nan 0.000 0.529 174 G N -0.676 107.699 108.800 -0.708 0.000 2.576 174 G HA2 0.040 3.999 3.960 -0.002 0.000 0.290 174 G HA3 0.040 3.999 3.960 -0.002 0.000 0.290 174 G C -0.795 173.667 174.900 -0.730 0.000 1.442 174 G CA -0.583 43.899 45.100 -1.029 0.000 0.792 174 G HN -0.208 nan 8.290 nan 0.000 0.491 175 D N 0.149 120.262 120.400 -0.479 0.000 2.158 175 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 175 D C 2.700 178.964 176.300 -0.061 0.000 0.995 175 D CA 1.837 55.787 54.000 -0.083 0.000 0.846 175 D CB -0.163 40.638 40.800 0.002 0.000 0.941 175 D HN 0.524 nan 8.370 nan 0.000 0.456 176 A N 0.408 123.167 122.820 -0.101 0.000 1.978 176 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 176 A C 1.818 179.372 177.584 -0.050 0.000 1.170 176 A CA 1.558 53.557 52.037 -0.063 0.000 0.636 176 A CB -0.257 18.701 19.000 -0.070 0.000 0.810 176 A HN 0.141 nan 8.150 nan 0.000 0.448 177 E N -1.293 118.868 120.200 -0.065 0.000 2.481 177 E HA 0.176 4.525 4.350 -0.002 0.000 0.198 177 E C 1.458 178.052 176.600 -0.010 0.000 1.027 177 E CA -0.183 56.191 56.400 -0.043 0.000 0.900 177 E CB 0.065 29.729 29.700 -0.060 0.000 0.993 177 E HN 0.440 nan 8.360 nan 0.000 0.482 178 L N 1.001 122.234 121.223 0.017 0.000 1.994 178 L HA -0.116 4.222 4.340 -0.002 0.000 0.208 178 L C 2.071 178.964 176.870 0.038 0.000 1.071 178 L CA 2.114 56.992 54.840 0.064 0.000 0.745 178 L CB -0.771 41.368 42.059 0.132 0.000 0.892 178 L HN 0.156 nan 8.230 nan 0.000 0.431 179 A N -1.259 121.577 122.820 0.028 0.000 1.865 179 A HA -0.301 4.018 4.320 -0.002 0.000 0.217 179 A C 2.333 179.923 177.584 0.011 0.000 1.191 179 A CA 1.990 54.039 52.037 0.020 0.000 0.623 179 A CB -0.804 18.206 19.000 0.016 0.000 0.826 179 A HN 0.640 nan 8.150 nan 0.000 0.444 180 Q N -0.502 119.300 119.800 0.004 0.000 2.124 180 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 180 Q C 2.331 178.329 176.000 -0.004 0.000 0.977 180 Q CA 1.659 57.460 55.803 -0.002 0.000 0.850 180 Q CB -0.111 28.622 28.738 -0.008 0.000 0.901 180 Q HN 0.635 nan 8.270 nan 0.000 0.429 181 S N 0.424 116.122 115.700 -0.004 0.000 2.368 181 S HA -0.123 4.345 4.470 -0.002 0.000 0.225 181 S C 1.822 176.419 174.600 -0.005 0.000 1.030 181 S CA 1.021 59.217 58.200 -0.008 0.000 0.999 181 S CB -0.155 63.040 63.200 -0.007 0.000 0.844 181 S HN 0.354 nan 8.310 nan 0.000 0.459 182 I N 0.734 121.306 120.570 0.005 0.000 2.202 182 I HA -0.155 4.014 4.170 -0.002 0.000 0.242 182 I C 2.679 178.801 176.117 0.007 0.000 1.091 182 I CA 1.098 62.402 61.300 0.006 0.000 1.368 182 I CB -0.435 37.574 38.000 0.016 0.000 1.058 182 I HN 0.296 nan 8.210 nan 0.000 0.410 183 S N 0.818 116.522 115.700 0.007 0.000 2.359 183 S HA -0.220 4.249 4.470 -0.002 0.000 0.224 183 S C 2.153 176.755 174.600 0.003 0.000 1.035 183 S CA 1.555 59.759 58.200 0.007 0.000 1.018 183 S CB -0.167 63.036 63.200 0.005 0.000 0.876 183 S HN 0.271 nan 8.310 nan 0.000 0.448 184 M N 0.397 119.996 119.600 -0.003 0.000 2.099 184 M HA -0.076 4.403 4.480 -0.002 0.000 0.262 184 M C 2.389 178.685 176.300 -0.006 0.000 1.067 184 M CA 1.781 57.077 55.300 -0.007 0.000 1.124 184 M CB -1.018 31.575 32.600 -0.011 0.000 1.353 184 M HN 0.330 nan 8.290 nan 0.000 0.410 185 T N -0.044 114.508 114.554 -0.004 0.000 2.720 185 T HA -0.170 4.178 4.350 -0.002 0.000 0.268 185 T C 1.821 176.534 174.700 0.021 0.000 1.037 185 T CA 1.324 63.425 62.100 0.003 0.000 1.144 185 T CB -0.355 68.507 68.868 -0.010 0.000 0.864 185 T HN 0.356 nan 8.240 nan 0.000 0.444 186 R N 0.789 121.301 120.500 0.021 0.000 2.083 186 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 186 R C 2.660 178.974 176.300 0.023 0.000 1.137 186 R CA 1.555 57.675 56.100 0.033 0.000 0.951 186 R CB -0.486 29.831 30.300 0.028 0.000 0.851 186 R HN 0.398 nan 8.270 nan 0.000 0.434 187 A N 0.896 123.719 122.820 0.006 0.000 1.877 187 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 187 A C 1.914 179.481 177.584 -0.028 0.000 1.186 187 A CA 1.680 53.713 52.037 -0.008 0.000 0.620 187 A CB -0.472 18.522 19.000 -0.011 0.000 0.822 187 A HN 0.490 nan 8.150 nan 0.000 0.443 188 E N -0.347 119.832 120.200 -0.035 0.000 2.110 188 E HA -0.115 4.233 4.350 -0.002 0.000 0.193 188 E C 2.238 178.755 176.600 -0.139 0.000 0.988 188 E CA 0.992 57.345 56.400 -0.078 0.000 0.804 188 E CB -0.261 29.404 29.700 -0.057 0.000 0.745 188 E HN 0.634 nan 8.360 nan 0.000 0.458 189 A N 1.366 124.166 122.820 -0.033 0.000 1.929 189 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 189 A C 2.030 179.630 177.584 0.027 0.000 1.176 189 A CA 1.291 53.367 52.037 0.066 0.000 0.628 189 A CB -0.259 18.897 19.000 0.259 0.000 0.816 189 A HN 0.044 nan 8.150 nan 0.000 0.444 190 K N -0.199 120.210 120.400 0.014 0.000 2.057 190 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 190 K C 2.122 178.697 176.600 -0.042 0.000 1.049 190 K CA 1.178 57.472 56.287 0.011 0.000 0.931 190 K CB -0.287 32.220 32.500 0.013 0.000 0.714 190 K HN 0.364 nan 8.250 nan 0.000 0.440 191 A N 0.697 123.462 122.820 -0.091 0.000 1.898 191 A HA -0.035 4.284 4.320 -0.002 0.000 0.216 191 A C 2.207 179.681 177.584 -0.183 0.000 1.181 191 A CA 1.768 53.738 52.037 -0.111 0.000 0.620 191 A CB -0.525 18.412 19.000 -0.105 0.000 0.819 191 A HN 0.459 nan 8.150 nan 0.000 0.442 192 A N -1.834 120.761 122.820 -0.376 0.000 1.943 192 A HA 0.365 4.684 4.320 -0.002 0.000 0.213 192 A C 1.512 178.782 177.584 -0.523 0.000 1.181 192 A CA 0.912 52.581 52.037 -0.613 0.000 0.653 192 A CB -0.253 18.083 19.000 -1.107 0.000 0.833 192 A HN 0.508 nan 8.150 nan 0.000 0.451 193 F N -1.233 118.729 119.950 0.020 0.000 2.706 193 F HA 0.248 4.775 4.527 0.001 0.000 0.313 193 F C 1.117 176.932 175.800 0.024 0.000 1.096 193 F CA 0.202 58.217 58.000 0.024 0.000 1.219 193 F CB 0.317 39.333 39.000 0.027 0.000 1.051 193 F HN -0.028 nan 8.300 nan 0.000 0.568 194 S N 2.051 117.823 115.700 0.119 0.000 3.486 194 S HA -0.277 4.191 4.470 -0.002 0.000 0.371 194 S C -0.348 174.318 174.600 0.110 0.000 1.001 194 S CA 0.867 59.119 58.200 0.087 0.000 1.164 194 S CB -1.398 61.841 63.200 0.065 0.000 0.911 194 S HN 0.586 nan 8.310 nan 0.000 0.472 195 N N 0.873 119.664 118.700 0.151 0.000 2.629 195 N HA 0.225 4.964 4.740 -0.002 0.000 0.277 195 N C -0.506 175.097 175.510 0.156 0.000 1.188 195 N CA -0.493 52.641 53.050 0.141 0.000 0.835 195 N CB 1.139 39.716 38.487 0.150 0.000 1.420 195 N HN 0.121 nan 8.380 nan 0.000 0.542 196 D N 2.799 123.262 120.400 0.105 0.000 2.319 196 D HA 0.030 4.669 4.640 -0.002 0.000 0.230 196 D C 0.438 176.794 176.300 0.094 0.000 1.094 196 D CA -0.159 53.898 54.000 0.095 0.000 0.856 196 D CB -0.132 40.704 40.800 0.061 0.000 0.915 196 D HN 0.517 nan 8.370 nan 0.000 0.517 197 M N 1.808 121.469 119.600 0.103 0.000 2.217 197 M HA 0.185 4.664 4.480 -0.002 0.000 0.352 197 M C -0.572 175.806 176.300 0.131 0.000 1.376 197 M CA -0.263 55.098 55.300 0.102 0.000 1.107 197 M CB 0.812 33.466 32.600 0.091 0.000 1.723 197 M HN -0.016 nan 8.290 nan 0.000 0.461 198 V N 3.814 123.803 119.914 0.125 0.000 3.001 198 V HA 0.821 4.940 4.120 -0.002 0.000 0.314 198 V C -1.395 174.814 176.094 0.191 0.000 1.099 198 V CA -0.765 61.604 62.300 0.116 0.000 0.989 198 V CB 1.681 33.524 31.823 0.033 0.000 1.040 198 V HN 0.931 nan 8.190 nan 0.000 0.434 199 Y N 0.936 121.250 120.300 0.024 0.000 2.669 199 Y HA 0.864 5.413 4.550 -0.001 0.000 0.335 199 Y C -0.694 175.219 175.900 0.022 0.000 1.116 199 Y CA -1.747 56.366 58.100 0.021 0.000 1.081 199 Y CB 2.112 40.585 38.460 0.021 0.000 1.297 199 Y HN 0.889 nan 8.280 nan 0.000 0.484 200 M N 1.509 121.195 119.600 0.143 0.000 2.465 200 M HA 0.511 4.990 4.480 -0.002 0.000 0.316 200 M C -1.724 174.647 176.300 0.119 0.000 1.121 200 M CA -0.201 55.122 55.300 0.038 0.000 0.934 200 M CB 2.215 34.831 32.600 0.026 0.000 1.692 200 M HN 0.959 nan 8.290 nan 0.000 0.444 201 E N 1.809 122.044 120.200 0.059 0.000 2.369 201 E HA 0.325 4.674 4.350 -0.002 0.000 0.270 201 E C -1.588 175.041 176.600 0.049 0.000 0.909 201 E CA -1.046 55.407 56.400 0.088 0.000 0.775 201 E CB 2.384 32.156 29.700 0.121 0.000 1.270 201 E HN 0.480 nan 8.360 nan 0.000 0.445 202 K N 1.516 121.931 120.400 0.025 0.000 2.484 202 K HA -0.055 4.264 4.320 -0.002 0.000 0.280 202 K C -1.251 175.376 176.600 0.045 0.000 1.013 202 K CA 0.222 56.514 56.287 0.008 0.000 1.029 202 K CB 0.083 32.551 32.500 -0.054 0.000 0.902 202 K HN 0.385 nan 8.250 nan 0.000 0.481 203 Y N 6.096 126.378 120.300 -0.029 0.000 2.436 203 Y HA 0.215 4.764 4.550 -0.001 0.000 0.343 203 Y C -0.641 175.244 175.900 -0.025 0.000 1.008 203 Y CA -0.561 57.533 58.100 -0.011 0.000 1.241 203 Y CB 0.299 38.772 38.460 0.021 0.000 1.153 203 Y HN 0.456 nan 8.280 nan 0.000 0.521 204 L N 6.942 127.842 121.223 -0.537 0.000 2.319 204 L HA 0.147 4.485 4.340 -0.002 0.000 0.280 204 L C 1.201 177.679 176.870 -0.652 0.000 1.099 204 L CA -0.329 54.225 54.840 -0.476 0.000 0.828 204 L CB 0.959 42.806 42.059 -0.352 0.000 1.150 204 L HN 0.683 nan 8.230 nan 0.000 0.442 205 E N 2.386 122.392 120.200 -0.323 0.000 2.046 205 E HA -0.082 4.267 4.350 -0.002 0.000 0.190 205 E C 0.144 176.749 176.600 0.009 0.000 0.982 205 E CA 1.299 57.608 56.400 -0.152 0.000 0.800 205 E CB 0.131 29.820 29.700 -0.017 0.000 0.756 205 E HN 0.652 nan 8.360 nan 0.000 0.449 206 N N 1.071 119.776 118.700 0.009 0.000 2.723 206 N HA 0.161 4.900 4.740 -0.002 0.000 0.290 206 N C -2.680 172.847 175.510 0.029 0.000 1.882 206 N CA -0.743 52.367 53.050 0.101 0.000 0.851 206 N CB 1.628 40.179 38.487 0.107 0.000 1.234 206 N HN 0.051 nan 8.380 nan 0.000 0.491 207 P HA 0.317 nan 4.420 nan 0.000 0.280 207 P C -0.531 176.800 177.300 0.053 0.000 1.272 207 P CA -0.440 62.662 63.100 0.003 0.000 0.819 207 P CB 1.546 33.238 31.700 -0.014 0.000 1.122 208 R N -0.606 119.975 120.500 0.135 0.000 2.598 208 R HA 0.378 4.716 4.340 -0.002 0.000 0.279 208 R C 0.092 176.529 176.300 0.229 0.000 0.984 208 R CA -0.651 55.561 56.100 0.186 0.000 0.999 208 R CB 0.520 30.964 30.300 0.240 0.000 1.114 208 R HN 0.612 nan 8.270 nan 0.000 0.493 209 H N 1.278 120.428 119.070 0.133 0.000 2.705 209 H HA 0.325 4.880 4.556 -0.002 0.000 0.291 209 H C -1.175 174.260 175.328 0.180 0.000 1.085 209 H CA -0.424 55.714 56.048 0.150 0.000 1.357 209 H CB 0.559 30.380 29.762 0.098 0.000 1.419 209 H HN 0.109 nan 8.280 nan 0.000 0.462 210 V N 6.789 126.805 119.914 0.170 0.000 2.443 210 V HA 0.214 4.333 4.120 -0.002 0.000 0.293 210 V C -0.553 175.706 176.094 0.275 0.000 1.021 210 V CA -0.791 61.664 62.300 0.258 0.000 0.848 210 V CB 1.365 33.343 31.823 0.259 0.000 0.998 210 V HN 0.904 nan 8.190 nan 0.000 0.424 211 E N 5.538 125.897 120.200 0.266 0.000 2.227 211 E HA 0.682 5.031 4.350 -0.002 0.000 0.268 211 E C -1.439 175.314 176.600 0.255 0.000 0.907 211 E CA -0.974 55.594 56.400 0.280 0.000 0.786 211 E CB 2.638 32.502 29.700 0.272 0.000 1.191 211 E HN 0.365 nan 8.360 nan 0.000 0.411 212 I N 2.249 123.004 120.570 0.309 0.000 2.336 212 I HA 0.155 4.324 4.170 -0.002 0.000 0.292 212 I C -0.075 176.193 176.117 0.252 0.000 0.991 212 I CA -0.720 60.712 61.300 0.219 0.000 1.227 212 I CB 1.182 39.262 38.000 0.133 0.000 1.366 212 I HN 0.710 nan 8.210 nan 0.000 0.466 213 Q N 6.029 125.945 119.800 0.194 0.000 2.288 213 Q HA 0.473 4.811 4.340 -0.002 0.000 0.258 213 Q C -0.825 175.291 176.000 0.194 0.000 0.957 213 Q CA -0.248 55.666 55.803 0.186 0.000 0.919 213 Q CB 1.165 29.990 28.738 0.146 0.000 1.185 213 Q HN 0.540 nan 8.270 nan 0.000 0.408 214 V N 1.866 121.905 119.914 0.208 0.000 3.046 214 V HA 0.766 4.884 4.120 -0.002 0.000 0.316 214 V C -0.920 175.280 176.094 0.178 0.000 1.104 214 V CA -1.051 61.366 62.300 0.195 0.000 1.006 214 V CB 1.927 33.894 31.823 0.240 0.000 1.058 214 V HN 0.745 nan 8.190 nan 0.000 0.440 215 L N 2.115 123.431 121.223 0.155 0.000 2.436 215 L HA 0.912 5.251 4.340 -0.002 0.000 0.268 215 L C -0.278 176.684 176.870 0.153 0.000 0.974 215 L CA -0.673 54.256 54.840 0.149 0.000 0.826 215 L CB 2.112 44.221 42.059 0.083 0.000 1.291 215 L HN 1.065 nan 8.230 nan 0.000 0.406 216 A N 1.652 124.580 122.820 0.180 0.000 2.374 216 A HA 0.712 5.031 4.320 -0.002 0.000 0.305 216 A C -1.287 176.337 177.584 0.066 0.000 1.053 216 A CA -0.643 51.480 52.037 0.143 0.000 0.726 216 A CB 1.395 20.538 19.000 0.239 0.000 1.229 216 A HN 0.722 nan 8.150 nan 0.000 0.431 217 D N 0.909 121.331 120.400 0.038 0.000 2.529 217 D HA 0.494 5.133 4.640 -0.002 0.000 0.273 217 D C 1.024 177.325 176.300 0.000 0.000 1.197 217 D CA 0.088 54.094 54.000 0.009 0.000 1.070 217 D CB 0.625 41.428 40.800 0.005 0.000 1.134 217 D HN 0.394 nan 8.370 nan 0.000 0.590 218 G N -1.559 107.235 108.800 -0.010 0.000 2.985 218 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.209 218 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.209 218 G C 0.769 175.665 174.900 -0.006 0.000 1.165 218 G CA -0.006 45.087 45.100 -0.013 0.000 0.776 218 G HN 0.300 nan 8.290 nan 0.000 0.541 219 Q N -0.539 119.260 119.800 -0.002 0.000 2.319 219 Q HA 0.344 4.683 4.340 -0.002 0.000 0.202 219 Q C 1.686 177.688 176.000 0.003 0.000 0.896 219 Q CA 0.587 56.390 55.803 -0.001 0.000 0.942 219 Q CB 0.629 29.366 28.738 -0.002 0.000 1.083 219 Q HN 0.393 nan 8.270 nan 0.000 0.510 220 G N 0.128 108.933 108.800 0.009 0.000 2.176 220 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.253 220 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.253 220 G C -0.204 174.707 174.900 0.019 0.000 0.979 220 G CA -0.219 44.890 45.100 0.015 0.000 0.641 220 G HN 0.284 nan 8.290 nan 0.000 0.530 221 N N 1.064 119.775 118.700 0.018 0.000 2.514 221 N HA 0.613 5.352 4.740 -0.002 0.000 0.277 221 N C 0.061 175.593 175.510 0.037 0.000 1.126 221 N CA 0.837 53.898 53.050 0.018 0.000 0.978 221 N CB 1.683 40.174 38.487 0.007 0.000 1.106 221 N HN 0.941 nan 8.380 nan 0.000 0.461 222 A N 2.145 124.989 122.820 0.040 0.000 2.427 222 A HA 0.695 5.014 4.320 -0.002 0.000 0.298 222 A C -0.344 177.269 177.584 0.048 0.000 1.036 222 A CA -0.787 51.289 52.037 0.067 0.000 0.701 222 A CB 0.882 19.937 19.000 0.091 0.000 1.250 222 A HN 0.703 nan 8.150 nan 0.000 0.412 223 I N -0.623 119.975 120.570 0.047 0.000 2.934 223 I HA 0.882 5.051 4.170 -0.002 0.000 0.306 223 I C -0.981 175.168 176.117 0.053 0.000 1.110 223 I CA -1.266 60.029 61.300 -0.009 0.000 1.019 223 I CB 2.175 40.117 38.000 -0.096 0.000 1.227 223 I HN 0.731 nan 8.210 nan 0.000 0.434 224 Y N 2.515 122.790 120.300 -0.042 0.000 2.409 224 Y HA 0.796 5.345 4.550 -0.002 0.000 0.339 224 Y C -1.200 174.681 175.900 -0.031 0.000 1.033 224 Y CA -1.589 56.486 58.100 -0.042 0.000 1.094 224 Y CB 1.382 39.785 38.460 -0.095 0.000 1.210 224 Y HN 0.461 nan 8.280 nan 0.000 0.456 225 L N 4.765 126.031 121.223 0.071 0.000 2.825 225 L HA 0.684 5.023 4.340 -0.002 0.000 0.236 225 L C 0.621 177.539 176.870 0.081 0.000 1.301 225 L CA 0.319 55.163 54.840 0.007 0.000 0.977 225 L CB -0.193 41.877 42.059 0.019 0.000 1.300 225 L HN 1.150 nan 8.230 nan 0.000 0.486 226 A N 0.473 123.386 122.820 0.155 0.000 6.082 226 A HA -0.113 4.206 4.320 -0.002 0.000 0.269 226 A C 0.331 177.977 177.584 0.102 0.000 2.078 226 A CA 1.232 53.353 52.037 0.139 0.000 0.711 226 A CB -0.659 18.384 19.000 0.071 0.000 1.114 226 A HN 0.609 nan 8.150 nan 0.000 0.371 227 E N 0.340 120.577 120.200 0.063 0.000 2.410 227 E HA 0.791 5.140 4.350 -0.002 0.000 0.269 227 E C -0.761 175.879 176.600 0.066 0.000 0.937 227 E CA -0.904 55.535 56.400 0.066 0.000 0.793 227 E CB 1.319 31.039 29.700 0.033 0.000 1.314 227 E HN 0.800 nan 8.360 nan 0.000 0.447 228 R N 0.521 121.085 120.500 0.105 0.000 2.621 228 R HA 0.366 4.705 4.340 -0.002 0.000 0.292 228 R C -0.910 175.482 176.300 0.152 0.000 0.969 228 R CA -0.868 55.295 56.100 0.104 0.000 0.887 228 R CB 1.626 31.993 30.300 0.112 0.000 1.180 228 R HN 0.519 nan 8.270 nan 0.000 0.450 229 D N 1.690 122.167 120.400 0.128 0.000 2.249 229 D HA 0.182 4.821 4.640 -0.002 0.000 0.246 229 D C -0.396 175.998 176.300 0.157 0.000 1.114 229 D CA -0.275 53.824 54.000 0.164 0.000 0.854 229 D CB 1.237 42.115 40.800 0.130 0.000 1.132 229 D HN 0.577 nan 8.370 nan 0.000 0.461 230 C N 2.790 122.194 119.300 0.174 0.000 2.859 230 C HA 0.183 4.642 4.460 -0.002 0.000 0.256 230 C C 1.854 176.830 174.990 -0.023 0.000 1.660 230 C CA -0.501 58.515 59.018 -0.002 0.000 1.755 230 C CB -1.064 26.535 27.740 -0.235 0.000 3.127 230 C HN 0.530 nan 8.230 nan 0.000 0.494 231 S N 0.955 116.717 115.700 0.104 0.000 2.428 231 S HA -0.054 4.415 4.470 -0.002 0.000 0.230 231 S C 0.874 175.516 174.600 0.070 0.000 1.014 231 S CA 0.770 59.035 58.200 0.108 0.000 0.957 231 S CB -0.189 63.095 63.200 0.139 0.000 0.784 231 S HN 0.622 nan 8.310 nan 0.000 0.499 232 M N 3.016 122.661 119.600 0.075 0.000 2.429 232 M HA 0.192 4.671 4.480 -0.002 0.000 0.334 232 M C -0.471 175.830 176.300 0.002 0.000 1.560 232 M CA 0.448 55.787 55.300 0.066 0.000 1.291 232 M CB -0.659 31.979 32.600 0.062 0.000 1.754 232 M HN 0.122 nan 8.290 nan 0.000 0.456 233 Q N 2.743 122.535 119.800 -0.014 0.000 2.456 233 Q HA 0.629 4.968 4.340 -0.002 0.000 0.283 233 Q C -1.050 174.892 176.000 -0.096 0.000 1.084 233 Q CA -1.035 54.733 55.803 -0.058 0.000 0.801 233 Q CB 3.014 31.715 28.738 -0.061 0.000 1.434 233 Q HN 0.599 nan 8.270 nan 0.000 0.419 234 R N 1.149 121.571 120.500 -0.129 0.000 2.532 234 R HA 0.341 4.680 4.340 -0.002 0.000 0.297 234 R C -0.763 175.418 176.300 -0.197 0.000 0.984 234 R CA -0.367 55.614 56.100 -0.199 0.000 0.884 234 R CB 0.875 31.012 30.300 -0.271 0.000 1.182 234 R HN 0.675 nan 8.270 nan 0.000 0.442 235 R N 4.552 124.896 120.500 -0.259 0.000 3.322 235 R HA -0.217 4.122 4.340 -0.002 0.000 0.253 235 R C -0.565 175.633 176.300 -0.171 0.000 0.987 235 R CA 1.205 57.148 56.100 -0.262 0.000 0.666 235 R CB -1.833 28.398 30.300 -0.115 0.000 1.072 235 R HN 0.994 nan 8.270 nan 0.000 0.447 236 H N -4.109 114.947 119.070 -0.023 0.000 3.395 236 H HA -0.184 4.371 4.556 -0.003 0.000 0.222 236 H C 0.197 175.501 175.328 -0.040 0.000 1.099 236 H CA 1.643 57.681 56.048 -0.017 0.000 1.182 236 H CB -0.907 28.859 29.762 0.007 0.000 1.188 236 H HN 0.489 nan 8.280 nan 0.000 0.317 237 Q N 1.707 121.510 119.800 0.005 0.000 2.303 237 Q HA 0.352 4.691 4.340 -0.002 0.000 0.257 237 Q C -0.186 175.781 176.000 -0.055 0.000 0.941 237 Q CA -0.402 55.387 55.803 -0.023 0.000 0.931 237 Q CB 0.922 29.645 28.738 -0.025 0.000 1.215 237 Q HN 0.184 nan 8.270 nan 0.000 0.437 238 K N 1.624 121.978 120.400 -0.076 0.000 2.436 238 K HA 0.063 4.382 4.320 -0.002 0.000 0.275 238 K C 0.003 176.568 176.600 -0.059 0.000 0.999 238 K CA -0.108 56.127 56.287 -0.087 0.000 0.980 238 K CB 0.845 33.272 32.500 -0.122 0.000 0.919 238 K HN 0.418 nan 8.250 nan 0.000 0.484 239 V N 1.815 121.701 119.914 -0.046 0.000 3.090 239 V HA 0.040 4.159 4.120 -0.002 0.000 0.237 239 V C -0.040 176.036 176.094 -0.029 0.000 1.209 239 V CA 0.150 62.432 62.300 -0.030 0.000 1.209 239 V CB 1.182 32.988 31.823 -0.028 0.000 0.971 239 V HN 0.452 nan 8.190 nan 0.000 0.477 240 V N 1.103 120.999 119.914 -0.031 0.000 2.656 240 V HA 0.621 4.740 4.120 -0.002 0.000 0.307 240 V C -1.154 174.953 176.094 0.023 0.000 1.051 240 V CA -0.569 61.721 62.300 -0.018 0.000 0.893 240 V CB 2.025 33.801 31.823 -0.078 0.000 0.999 240 V HN 0.454 nan 8.190 nan 0.000 0.426 241 E N 2.468 122.694 120.200 0.042 0.000 2.288 241 E HA 0.721 5.070 4.350 -0.002 0.000 0.268 241 E C -1.001 175.660 176.600 0.101 0.000 0.885 241 E CA -0.818 55.618 56.400 0.061 0.000 0.767 241 E CB 2.463 32.175 29.700 0.021 0.000 1.220 241 E HN 0.868 nan 8.360 nan 0.000 0.427 242 E N 0.279 120.545 120.200 0.110 0.000 2.408 242 E HA 0.862 5.211 4.350 -0.002 0.000 0.275 242 E C -1.500 175.090 176.600 -0.015 0.000 0.935 242 E CA -1.532 54.923 56.400 0.092 0.000 0.775 242 E CB 1.954 31.794 29.700 0.235 0.000 1.277 242 E HN 0.432 nan 8.360 nan 0.000 0.455 243 A N 1.951 124.659 122.820 -0.187 0.000 2.455 243 A HA 0.655 4.974 4.320 -0.002 0.000 0.300 243 A C -2.755 174.480 177.584 -0.583 0.000 1.040 243 A CA -1.570 50.325 52.037 -0.237 0.000 0.697 243 A CB 1.543 20.491 19.000 -0.086 0.000 1.265 243 A HN 0.533 nan 8.150 nan 0.000 0.407 244 P HA 0.375 nan 4.420 nan 0.000 0.275 244 P C -0.041 177.211 177.300 -0.080 0.000 1.270 244 P CA -0.065 62.947 63.100 -0.146 0.000 0.791 244 P CB 0.681 32.351 31.700 -0.049 0.000 1.089 245 A N 0.833 123.644 122.820 -0.014 0.000 2.362 245 A HA 0.460 4.779 4.320 -0.002 0.000 0.276 245 A C -2.166 175.423 177.584 0.009 0.000 1.153 245 A CA -1.525 50.517 52.037 0.008 0.000 0.813 245 A CB -1.240 17.741 19.000 -0.031 0.000 1.081 245 A HN 0.348 nan 8.150 nan 0.000 0.507 246 P HA 0.243 nan 4.420 nan 0.000 0.265 246 P C 1.122 178.399 177.300 -0.038 0.000 1.193 246 P CA 1.794 64.892 63.100 -0.004 0.000 0.765 246 P CB 0.722 32.391 31.700 -0.052 0.000 0.823 247 G N 2.729 111.505 108.800 -0.039 0.000 2.225 247 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.254 247 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.254 247 G C 0.173 175.052 174.900 -0.034 0.000 0.988 247 G CA -0.453 44.633 45.100 -0.024 0.000 0.625 247 G HN 0.478 nan 8.290 nan 0.000 0.527 248 I N 3.320 123.842 120.570 -0.081 0.000 2.436 248 I HA 0.273 4.441 4.170 -0.002 0.000 0.289 248 I C 1.488 177.594 176.117 -0.018 0.000 1.083 248 I CA 0.260 61.507 61.300 -0.089 0.000 1.372 248 I CB -0.188 37.741 38.000 -0.118 0.000 1.408 248 I HN 0.354 nan 8.210 nan 0.000 0.516 249 T N 4.815 119.373 114.554 0.005 0.000 2.868 249 T HA 0.281 4.630 4.350 -0.002 0.000 0.292 249 T C -1.691 173.027 174.700 0.031 0.000 1.028 249 T CA -1.524 60.587 62.100 0.018 0.000 1.059 249 T CB 1.008 69.888 68.868 0.021 0.000 0.991 249 T HN 0.307 nan 8.240 nan 0.000 0.531 250 P HA -0.085 nan 4.420 nan 0.000 0.217 250 P C 1.107 178.441 177.300 0.056 0.000 1.148 250 P CA 1.056 64.188 63.100 0.052 0.000 0.828 250 P CB 0.050 31.781 31.700 0.051 0.000 0.783 251 E N -0.759 119.469 120.200 0.048 0.000 2.046 251 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 251 E C 2.063 178.704 176.600 0.069 0.000 0.982 251 E CA 0.790 57.222 56.400 0.053 0.000 0.800 251 E CB -1.032 28.690 29.700 0.036 0.000 0.756 251 E HN 0.180 nan 8.360 nan 0.000 0.449 252 L N 0.549 121.810 121.223 0.064 0.000 2.017 252 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 252 L C 2.709 179.627 176.870 0.079 0.000 1.073 252 L CA 1.372 56.278 54.840 0.110 0.000 0.745 252 L CB -0.270 41.877 42.059 0.146 0.000 0.894 252 L HN 0.117 nan 8.230 nan 0.000 0.432 253 R N 0.247 120.763 120.500 0.027 0.000 2.094 253 R HA -0.267 4.072 4.340 -0.002 0.000 0.239 253 R C 2.437 178.651 176.300 -0.144 0.000 1.137 253 R CA 2.118 58.190 56.100 -0.046 0.000 0.943 253 R CB -0.245 30.078 30.300 0.039 0.000 0.850 253 R HN 0.178 nan 8.270 nan 0.000 0.433 254 R N -0.878 119.604 120.500 -0.030 0.000 2.081 254 R HA -0.216 4.123 4.340 -0.002 0.000 0.235 254 R C 2.212 178.400 176.300 -0.187 0.000 1.131 254 R CA 1.917 57.986 56.100 -0.052 0.000 0.960 254 R CB -0.575 29.764 30.300 0.065 0.000 0.856 254 R HN 0.378 nan 8.270 nan 0.000 0.436 255 Y N 0.446 120.625 120.300 -0.202 0.000 2.070 255 Y HA -0.272 4.277 4.550 -0.002 0.000 0.280 255 Y C 2.016 177.707 175.900 -0.349 0.000 1.148 255 Y CA 2.078 60.053 58.100 -0.207 0.000 1.125 255 Y CB -0.347 38.044 38.460 -0.115 0.000 0.975 255 Y HN 0.136 nan 8.280 nan 0.000 0.492 256 I N 0.581 120.983 120.570 -0.281 0.000 2.353 256 I HA -0.054 4.115 4.170 -0.002 0.000 0.248 256 I C 2.438 178.105 176.117 -0.750 0.000 1.119 256 I CA 1.701 62.628 61.300 -0.621 0.000 1.417 256 I CB -1.098 36.189 38.000 -1.188 0.000 1.078 256 I HN 0.346 nan 8.210 nan 0.000 0.421 257 G N -0.324 107.938 108.800 -0.896 0.000 2.421 257 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 257 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 257 G C 1.570 175.749 174.900 -1.203 0.000 1.171 257 G CA 0.794 45.039 45.100 -1.426 0.000 0.775 257 G HN 0.477 nan 8.290 nan 0.000 0.543 258 E N 0.008 119.662 120.200 -0.909 0.000 2.110 258 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 258 E C 2.739 179.118 176.600 -0.369 0.000 0.988 258 E CA 0.560 56.714 56.400 -0.410 0.000 0.804 258 E CB -0.069 29.468 29.700 -0.271 0.000 0.745 258 E HN 0.319 nan 8.360 nan 0.000 0.458 259 R N -0.157 120.059 120.500 -0.474 0.000 2.115 259 R HA -0.068 4.271 4.340 -0.002 0.000 0.230 259 R C 2.377 178.424 176.300 -0.421 0.000 1.111 259 R CA 1.111 56.967 56.100 -0.407 0.000 0.976 259 R CB -0.217 29.822 30.300 -0.434 0.000 0.870 259 R HN 0.223 nan 8.270 nan 0.000 0.445 260 C N -0.347 118.607 119.300 -0.577 0.000 2.446 260 C HA 0.018 4.477 4.460 -0.002 0.000 0.277 260 C C 2.850 177.513 174.990 -0.545 0.000 1.275 260 C CA 0.708 59.165 59.018 -0.934 0.000 1.727 260 C CB -0.809 26.278 27.740 -1.087 0.000 2.010 260 C HN 0.596 nan 8.230 nan 0.000 0.486 261 A N 0.436 123.093 122.820 -0.272 0.000 1.902 261 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 261 A C 2.287 179.835 177.584 -0.060 0.000 1.181 261 A CA 1.825 53.822 52.037 -0.066 0.000 0.623 261 A CB -0.565 18.467 19.000 0.054 0.000 0.818 261 A HN 0.570 nan 8.150 nan 0.000 0.443 262 K N 0.072 120.404 120.400 -0.113 0.000 2.026 262 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 262 K C 2.181 178.746 176.600 -0.058 0.000 1.048 262 K CA 1.466 57.703 56.287 -0.083 0.000 0.929 262 K CB -0.481 31.949 32.500 -0.117 0.000 0.713 262 K HN 0.357 nan 8.250 nan 0.000 0.439 263 A N 1.007 123.773 122.820 -0.090 0.000 1.908 263 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 263 A C 2.652 180.283 177.584 0.080 0.000 1.181 263 A CA 1.821 53.847 52.037 -0.017 0.000 0.627 263 A CB -1.077 17.913 19.000 -0.016 0.000 0.818 263 A HN 0.539 nan 8.150 nan 0.000 0.445 264 C N -1.299 118.072 119.300 0.119 0.000 2.413 264 C HA -0.098 4.361 4.460 -0.002 0.000 0.276 264 C C 2.742 177.819 174.990 0.143 0.000 1.236 264 C CA 1.161 60.290 59.018 0.185 0.000 1.735 264 C CB -1.348 26.513 27.740 0.201 0.000 2.031 264 C HN 0.477 nan 8.230 nan 0.000 0.474 265 V N 1.149 121.110 119.914 0.079 0.000 2.295 265 V HA -0.211 3.907 4.120 -0.002 0.000 0.246 265 V C 2.086 178.205 176.094 0.043 0.000 1.049 265 V CA 2.360 64.692 62.300 0.054 0.000 1.024 265 V CB -0.762 31.076 31.823 0.024 0.000 0.648 265 V HN 0.452 nan 8.190 nan 0.000 0.447 266 D N 0.368 120.785 120.400 0.029 0.000 2.149 266 D HA -0.130 4.508 4.640 -0.002 0.000 0.198 266 D C 1.789 178.106 176.300 0.028 0.000 0.990 266 D CA 1.844 55.854 54.000 0.016 0.000 0.839 266 D CB -0.217 40.582 40.800 -0.002 0.000 0.948 266 D HN 0.697 nan 8.370 nan 0.000 0.460 267 I N -4.093 116.510 120.570 0.054 0.000 3.883 267 I HA 0.361 4.530 4.170 -0.002 0.000 0.326 267 I C 1.110 177.274 176.117 0.079 0.000 1.283 267 I CA 0.263 61.600 61.300 0.062 0.000 1.161 267 I CB 0.100 38.144 38.000 0.073 0.000 1.012 267 I HN -0.030 nan 8.210 nan 0.000 0.421 268 G N 1.414 110.262 108.800 0.081 0.000 2.295 268 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.287 268 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.287 268 G C 0.005 174.956 174.900 0.084 0.000 1.055 268 G CA 0.278 45.418 45.100 0.066 0.000 0.922 268 G HN 0.651 nan 8.290 nan 0.000 0.503 269 Y N 0.208 120.525 120.300 0.027 0.000 2.578 269 Y HA 0.448 4.997 4.550 -0.002 0.000 0.339 269 Y C 0.970 176.889 175.900 0.032 0.000 1.231 269 Y CA 0.382 58.502 58.100 0.034 0.000 1.461 269 Y CB 0.538 39.035 38.460 0.061 0.000 1.323 269 Y HN 0.429 nan 8.280 nan 0.000 0.590 270 R N 3.491 123.615 120.500 -0.627 0.000 2.564 270 R HA 0.540 4.878 4.340 -0.002 0.000 0.284 270 R C -0.449 175.586 176.300 -0.441 0.000 1.031 270 R CA 0.221 56.113 56.100 -0.347 0.000 0.904 270 R CB 1.291 31.459 30.300 -0.220 0.000 1.199 270 R HN 1.026 nan 8.270 nan 0.000 0.443 271 G N 1.829 110.552 108.800 -0.127 0.000 2.548 271 G HA2 0.016 3.974 3.960 -0.002 0.000 0.208 271 G HA3 0.016 3.974 3.960 -0.002 0.000 0.208 271 G C -0.880 174.111 174.900 0.152 0.000 1.308 271 G CA -0.426 44.650 45.100 -0.040 0.000 0.924 271 G HN 0.868 nan 8.290 nan 0.000 0.540 272 A N -0.426 122.476 122.820 0.137 0.000 2.371 272 A HA 0.868 5.187 4.320 -0.002 0.000 0.257 272 A C 0.920 178.714 177.584 0.351 0.000 1.089 272 A CA 1.319 53.476 52.037 0.201 0.000 0.794 272 A CB 0.734 19.797 19.000 0.105 0.000 1.029 272 A HN 2.562 nan 8.150 nan 0.000 0.488 273 G N -0.452 108.509 108.800 0.269 0.000 2.677 273 G HA2 0.586 4.544 3.960 -0.002 0.000 0.291 273 G HA3 0.586 4.544 3.960 -0.002 0.000 0.291 273 G C -1.130 173.804 174.900 0.057 0.000 1.435 273 G CA -0.365 44.799 45.100 0.108 0.000 0.826 273 G HN 0.782 nan 8.290 nan 0.000 0.491 274 T N 0.890 115.433 114.554 -0.018 0.000 2.881 274 T HA 0.466 4.814 4.350 -0.002 0.000 0.291 274 T C -1.190 173.500 174.700 -0.016 0.000 0.990 274 T CA -0.193 61.953 62.100 0.076 0.000 0.976 274 T CB 0.863 69.789 68.868 0.097 0.000 0.970 274 T HN 0.279 nan 8.240 nan 0.000 0.438 275 F N 2.489 122.456 119.950 0.028 0.000 2.390 275 F HA 0.304 4.830 4.527 -0.002 0.000 0.361 275 F C 1.162 176.879 175.800 -0.139 0.000 1.124 275 F CA -0.821 57.174 58.000 -0.008 0.000 1.149 275 F CB 0.594 39.646 39.000 0.086 0.000 1.160 275 F HN 0.446 nan 8.300 nan 0.000 0.501 276 E N 3.907 123.969 120.200 -0.229 0.000 2.229 276 E HA 0.362 4.711 4.350 -0.002 0.000 0.283 276 E C -1.104 175.157 176.600 -0.565 0.000 1.030 276 E CA -0.268 55.941 56.400 -0.318 0.000 0.836 276 E CB 1.006 30.526 29.700 -0.300 0.000 1.068 276 E HN 0.343 nan 8.360 nan 0.000 0.401 277 F N 1.812 121.708 119.950 -0.090 0.000 2.561 277 F HA 0.386 4.912 4.527 -0.002 0.000 0.321 277 F C -0.041 175.785 175.800 0.042 0.000 1.065 277 F CA -0.965 57.090 58.000 0.090 0.000 0.934 277 F CB 1.087 40.312 39.000 0.374 0.000 1.215 277 F HN 0.164 nan 8.300 nan 0.000 0.471 278 L N 2.552 123.981 121.223 0.344 0.000 2.312 278 L HA 0.370 4.709 4.340 -0.002 0.000 0.281 278 L C -1.010 176.117 176.870 0.429 0.000 1.070 278 L CA -0.462 54.552 54.840 0.290 0.000 0.805 278 L CB 1.094 43.258 42.059 0.175 0.000 1.174 278 L HN 0.528 nan 8.230 nan 0.000 0.434 279 F N 3.487 123.501 119.950 0.108 0.000 2.449 279 F HA 0.496 5.022 4.527 -0.002 0.000 0.342 279 F C -0.254 175.523 175.800 -0.038 0.000 1.127 279 F CA -0.193 57.752 58.000 -0.090 0.000 0.975 279 F CB 1.166 40.000 39.000 -0.277 0.000 1.146 279 F HN 0.476 nan 8.300 nan 0.000 0.444 280 E N 4.756 124.632 120.200 -0.540 0.000 2.335 280 E HA 0.208 4.557 4.350 -0.002 0.000 0.280 280 E C -0.911 175.424 176.600 -0.442 0.000 0.918 280 E CA -0.685 55.494 56.400 -0.369 0.000 0.765 280 E CB 1.111 30.740 29.700 -0.119 0.000 1.218 280 E HN 0.730 nan 8.360 nan 0.000 0.425 281 N N 2.410 120.888 118.700 -0.369 0.000 2.716 281 N HA -0.240 4.499 4.740 -0.002 0.000 0.250 281 N C 0.542 175.818 175.510 -0.389 0.000 1.033 281 N CA 1.584 54.466 53.050 -0.281 0.000 0.727 281 N CB -1.352 37.047 38.487 -0.146 0.000 0.950 281 N HN 0.974 nan 8.380 nan 0.000 0.541 282 G N -1.191 107.192 108.800 -0.695 0.000 2.155 282 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.257 282 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.257 282 G C -0.262 174.290 174.900 -0.580 0.000 0.983 282 G CA 0.796 45.544 45.100 -0.585 0.000 0.676 282 G HN 0.554 nan 8.290 nan 0.000 0.528 283 E N -0.800 118.930 120.200 -0.783 0.000 2.238 283 E HA 0.614 4.963 4.350 -0.002 0.000 0.267 283 E C -0.698 175.515 176.600 -0.645 0.000 0.887 283 E CA -0.834 55.226 56.400 -0.567 0.000 0.769 283 E CB 1.428 30.848 29.700 -0.467 0.000 1.187 283 E HN 0.123 nan 8.360 nan 0.000 0.416 284 F N 1.247 121.009 119.950 -0.314 0.000 2.399 284 F HA 0.341 4.867 4.527 -0.002 0.000 0.334 284 F C -0.274 175.320 175.800 -0.343 0.000 1.097 284 F CA -0.473 57.430 58.000 -0.162 0.000 1.076 284 F CB 0.801 39.601 39.000 -0.334 0.000 1.162 284 F HN 0.313 nan 8.300 nan 0.000 0.495 285 Y N 2.800 123.449 120.300 0.581 0.000 2.322 285 Y HA 0.258 4.807 4.550 -0.002 0.000 0.324 285 Y C -0.482 175.739 175.900 0.535 0.000 1.027 285 Y CA -1.377 57.011 58.100 0.480 0.000 1.179 285 Y CB 1.030 39.632 38.460 0.237 0.000 1.136 285 Y HN 0.476 nan 8.280 nan 0.000 0.449 286 F N 5.579 125.795 119.950 0.444 0.000 2.578 286 F HA 0.220 4.747 4.527 -0.001 0.000 0.376 286 F C 0.872 176.666 175.800 -0.009 0.000 1.085 286 F CA 0.088 58.027 58.000 -0.102 0.000 1.260 286 F CB 0.640 39.562 39.000 -0.129 0.000 1.095 286 F HN 0.579 nan 8.300 nan 0.000 0.573 287 I N 0.863 120.902 120.570 -0.884 0.000 3.812 287 I HA 0.364 4.533 4.170 -0.002 0.000 0.292 287 I C -0.643 174.938 176.117 -0.893 0.000 1.206 287 I CA -0.069 60.875 61.300 -0.594 0.000 1.370 287 I CB 0.140 37.989 38.000 -0.252 0.000 1.328 287 I HN 0.564 nan 8.210 nan 0.000 0.453 288 E N 1.461 120.856 120.200 -1.340 0.000 2.416 288 E HA 0.442 4.791 4.350 -0.002 0.000 0.280 288 E C -1.446 174.786 176.600 -0.613 0.000 1.055 288 E CA -0.908 55.003 56.400 -0.816 0.000 0.825 288 E CB 2.069 31.576 29.700 -0.322 0.000 1.312 288 E HN 0.175 nan 8.360 nan 0.000 0.452 289 M N 2.094 121.591 119.600 -0.172 0.000 2.311 289 M HA 0.418 4.897 4.480 -0.002 0.000 0.325 289 M C -1.723 174.497 176.300 -0.134 0.000 1.061 289 M CA -0.687 54.502 55.300 -0.186 0.000 0.957 289 M CB 1.609 34.027 32.600 -0.304 0.000 1.646 289 M HN 0.475 nan 8.290 nan 0.000 0.434 290 N N 2.516 121.149 118.700 -0.112 0.000 2.421 290 N HA 0.269 5.008 4.740 -0.002 0.000 0.285 290 N C 0.419 175.940 175.510 0.018 0.000 1.027 290 N CA -0.104 52.933 53.050 -0.021 0.000 0.918 290 N CB 1.804 40.300 38.487 0.015 0.000 1.152 290 N HN 0.725 nan 8.380 nan 0.000 0.485 291 T N -1.847 112.769 114.554 0.104 0.000 3.060 291 T HA 0.050 4.399 4.350 -0.002 0.000 0.249 291 T C 0.834 175.663 174.700 0.216 0.000 1.079 291 T CA -0.020 62.220 62.100 0.234 0.000 1.013 291 T CB 0.295 69.314 68.868 0.253 0.000 0.975 291 T HN 0.549 nan 8.240 nan 0.000 0.518 292 R N 0.166 120.764 120.500 0.163 0.000 2.553 292 R HA 0.674 5.013 4.340 -0.002 0.000 0.263 292 R C -0.301 176.082 176.300 0.140 0.000 1.066 292 R CA -1.038 55.155 56.100 0.154 0.000 1.135 292 R CB 0.381 30.789 30.300 0.179 0.000 1.148 292 R HN 0.118 nan 8.270 nan 0.000 0.558 293 I N 0.979 121.626 120.570 0.128 0.000 2.692 293 I HA -0.042 4.127 4.170 -0.002 0.000 0.284 293 I C -0.141 176.093 176.117 0.194 0.000 1.159 293 I CA 0.587 61.948 61.300 0.103 0.000 1.423 293 I CB 0.791 38.786 38.000 -0.008 0.000 1.380 293 I HN 0.541 nan 8.210 nan 0.000 0.580 294 Q N 4.327 124.240 119.800 0.188 0.000 2.241 294 Q HA 0.307 4.646 4.340 -0.002 0.000 0.262 294 Q C 1.066 177.165 176.000 0.164 0.000 1.014 294 Q CA -0.900 54.987 55.803 0.140 0.000 0.885 294 Q CB 1.865 30.645 28.738 0.070 0.000 1.311 294 Q HN 0.571 nan 8.270 nan 0.000 0.461 295 V N 1.233 120.997 119.914 -0.249 0.000 2.277 295 V HA -0.309 3.810 4.120 -0.002 0.000 0.253 295 V C 1.872 177.925 176.094 -0.068 0.000 1.067 295 V CA 2.452 64.557 62.300 -0.324 0.000 1.047 295 V CB -0.612 30.902 31.823 -0.514 0.000 0.649 295 V HN 0.857 nan 8.190 nan 0.000 0.447 296 E N 0.773 120.945 120.200 -0.046 0.000 2.445 296 E HA -0.149 4.200 4.350 -0.002 0.000 0.189 296 E C 1.761 178.354 176.600 -0.012 0.000 1.069 296 E CA 0.514 56.889 56.400 -0.042 0.000 0.871 296 E CB -0.810 28.876 29.700 -0.022 0.000 0.991 296 E HN 0.921 nan 8.360 nan 0.000 0.481 297 H N 1.206 120.295 119.070 0.031 0.000 2.426 297 H HA 0.001 4.556 4.556 -0.002 0.000 0.298 297 H C -0.964 174.389 175.328 0.043 0.000 1.107 297 H CA 1.171 57.249 56.048 0.050 0.000 1.298 297 H CB -1.663 28.140 29.762 0.069 0.000 1.377 297 H HN 0.156 nan 8.280 nan 0.000 0.519 298 P HA -0.151 nan 4.420 nan 0.000 0.216 298 P C 2.310 179.571 177.300 -0.066 0.000 1.150 298 P CA 2.008 64.953 63.100 -0.257 0.000 0.837 298 P CB -0.282 31.248 31.700 -0.284 0.000 0.786 299 V N -3.527 116.365 119.914 -0.037 0.000 2.392 299 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 299 V C 1.926 178.036 176.094 0.026 0.000 1.059 299 V CA 2.590 64.897 62.300 0.012 0.000 1.051 299 V CB -2.296 29.535 31.823 0.013 0.000 0.658 299 V HN 0.072 nan 8.190 nan 0.000 0.455 300 T N 0.457 115.034 114.554 0.038 0.000 2.777 300 T HA -0.116 4.232 4.350 -0.002 0.000 0.266 300 T C 1.810 176.540 174.700 0.050 0.000 1.040 300 T CA 1.901 64.033 62.100 0.053 0.000 1.141 300 T CB -0.331 68.588 68.868 0.084 0.000 0.868 300 T HN 0.708 nan 8.240 nan 0.000 0.444 301 E N 0.865 121.099 120.200 0.056 0.000 2.118 301 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 301 E C 2.207 178.808 176.600 0.001 0.000 0.992 301 E CA 0.962 57.387 56.400 0.042 0.000 0.804 301 E CB -0.165 29.572 29.700 0.061 0.000 0.741 301 E HN 0.370 nan 8.360 nan 0.000 0.458 302 M N 0.418 120.018 119.600 0.001 0.000 2.175 302 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 302 M C 2.562 178.835 176.300 -0.046 0.000 1.063 302 M CA 1.246 56.517 55.300 -0.048 0.000 1.119 302 M CB -0.835 31.810 32.600 0.075 0.000 1.377 302 M HN 0.223 nan 8.290 nan 0.000 0.415 303 I N -2.332 118.284 120.570 0.077 0.000 3.578 303 I HA 0.023 4.192 4.170 -0.002 0.000 0.295 303 I C 1.643 177.801 176.117 0.068 0.000 1.280 303 I CA 1.091 62.471 61.300 0.133 0.000 1.347 303 I CB -0.461 37.602 38.000 0.105 0.000 1.051 303 I HN 0.224 nan 8.210 nan 0.000 0.460 304 T N -3.771 110.799 114.554 0.026 0.000 2.955 304 T HA 0.433 4.782 4.350 -0.002 0.000 0.251 304 T C 1.640 176.342 174.700 0.002 0.000 1.002 304 T CA 0.494 62.604 62.100 0.016 0.000 0.970 304 T CB 0.492 69.363 68.868 0.004 0.000 1.091 304 T HN 0.554 nan 8.240 nan 0.000 0.495 305 G N 1.211 110.001 108.800 -0.017 0.000 2.179 305 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.260 305 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.260 305 G C 0.062 174.959 174.900 -0.005 0.000 0.977 305 G CA 0.088 45.175 45.100 -0.022 0.000 0.641 305 G HN 0.766 nan 8.290 nan 0.000 0.533 306 V N 1.701 121.618 119.914 0.005 0.000 2.406 306 V HA 0.392 4.511 4.120 -0.002 0.000 0.272 306 V C 0.228 176.342 176.094 0.033 0.000 1.043 306 V CA -0.686 61.622 62.300 0.013 0.000 0.915 306 V CB 1.743 33.571 31.823 0.008 0.000 0.988 306 V HN 0.334 nan 8.190 nan 0.000 0.466 307 D N 4.510 124.929 120.400 0.032 0.000 2.352 307 D HA 0.183 4.822 4.640 -0.002 0.000 0.245 307 D C 0.841 177.169 176.300 0.047 0.000 1.224 307 D CA 0.027 54.055 54.000 0.048 0.000 0.879 307 D CB 1.310 42.130 40.800 0.034 0.000 1.057 307 D HN 0.450 nan 8.370 nan 0.000 0.491 308 L N 4.226 125.491 121.223 0.069 0.000 2.179 308 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 308 L C 2.195 179.064 176.870 -0.002 0.000 1.096 308 L CA 0.294 55.157 54.840 0.039 0.000 0.779 308 L CB -0.050 42.044 42.059 0.058 0.000 0.922 308 L HN 0.514 nan 8.230 nan 0.000 0.443 309 I N 0.176 120.734 120.570 -0.020 0.000 2.202 309 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 309 I C 2.385 178.516 176.117 0.023 0.000 1.091 309 I CA 1.525 62.819 61.300 -0.010 0.000 1.368 309 I CB -0.848 37.127 38.000 -0.042 0.000 1.058 309 I HN 0.260 nan 8.210 nan 0.000 0.410 310 K N 0.541 120.952 120.400 0.019 0.000 2.103 310 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 310 K C 2.021 178.628 176.600 0.012 0.000 1.048 310 K CA 1.095 57.392 56.287 0.017 0.000 0.930 310 K CB -0.013 32.497 32.500 0.016 0.000 0.716 310 K HN 0.236 nan 8.250 nan 0.000 0.444 311 E N 1.049 121.256 120.200 0.012 0.000 2.077 311 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 311 E C 2.062 178.662 176.600 -0.001 0.000 0.989 311 E CA 1.243 57.648 56.400 0.008 0.000 0.800 311 E CB -0.120 29.589 29.700 0.015 0.000 0.746 311 E HN 0.396 nan 8.360 nan 0.000 0.452 312 Q N 0.182 119.980 119.800 -0.004 0.000 2.077 312 Q HA -0.144 4.195 4.340 -0.002 0.000 0.206 312 Q C 2.499 178.468 176.000 -0.051 0.000 0.989 312 Q CA 1.197 56.978 55.803 -0.038 0.000 0.853 312 Q CB -0.214 28.498 28.738 -0.042 0.000 0.907 312 Q HN 0.284 nan 8.270 nan 0.000 0.418 313 L N -0.108 121.106 121.223 -0.015 0.000 2.056 313 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 313 L C 2.530 179.390 176.870 -0.015 0.000 1.078 313 L CA 1.113 55.946 54.840 -0.011 0.000 0.749 313 L CB -0.369 41.700 42.059 0.018 0.000 0.901 313 L HN 0.151 nan 8.230 nan 0.000 0.433 314 R N 0.235 120.730 120.500 -0.009 0.000 2.073 314 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 314 R C 2.313 178.604 176.300 -0.015 0.000 1.134 314 R CA 1.451 57.546 56.100 -0.009 0.000 0.952 314 R CB -0.486 29.812 30.300 -0.004 0.000 0.850 314 R HN 0.260 nan 8.270 nan 0.000 0.433 315 I N 0.793 121.351 120.570 -0.020 0.000 2.118 315 I HA -0.331 3.838 4.170 -0.002 0.000 0.241 315 I C 2.620 178.715 176.117 -0.036 0.000 1.070 315 I CA 1.581 62.865 61.300 -0.027 0.000 1.327 315 I CB -0.459 37.523 38.000 -0.030 0.000 1.034 315 I HN 0.232 nan 8.210 nan 0.000 0.405 316 A N 0.450 123.240 122.820 -0.050 0.000 1.978 316 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 316 A C 2.401 179.967 177.584 -0.030 0.000 1.170 316 A CA 1.809 53.815 52.037 -0.052 0.000 0.636 316 A CB -0.752 18.201 19.000 -0.078 0.000 0.810 316 A HN 0.469 nan 8.150 nan 0.000 0.448 317 A N -2.089 120.718 122.820 -0.022 0.000 2.167 317 A HA 0.397 4.716 4.320 -0.002 0.000 0.214 317 A C 1.792 179.368 177.584 -0.013 0.000 1.151 317 A CA 1.306 53.336 52.037 -0.013 0.000 0.735 317 A CB -0.736 18.259 19.000 -0.008 0.000 0.802 317 A HN 1.881 nan 8.150 nan 0.000 0.467 318 G N -1.465 107.325 108.800 -0.016 0.000 2.144 318 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.218 318 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.218 318 G C -0.034 174.860 174.900 -0.011 0.000 0.988 318 G CA 0.118 45.210 45.100 -0.014 0.000 0.659 318 G HN 0.583 nan 8.290 nan 0.000 0.522 319 Q N 1.056 120.850 119.800 -0.010 0.000 2.293 319 Q HA 0.444 4.782 4.340 -0.002 0.000 0.251 319 Q C -2.049 173.947 176.000 -0.007 0.000 0.930 319 Q CA -1.641 54.157 55.803 -0.007 0.000 0.893 319 Q CB 1.655 30.390 28.738 -0.006 0.000 1.215 319 Q HN 0.296 nan 8.270 nan 0.000 0.425 320 P HA 0.054 nan 4.420 nan 0.000 0.274 320 P C -0.432 176.866 177.300 -0.004 0.000 1.256 320 P CA -0.313 62.784 63.100 -0.004 0.000 0.795 320 P CB 0.652 32.349 31.700 -0.005 0.000 1.038 321 L N 0.957 122.178 121.223 -0.002 0.000 2.559 321 L HA -0.061 4.278 4.340 -0.002 0.000 0.282 321 L C 2.004 178.869 176.870 -0.008 0.000 1.232 321 L CA 0.283 55.121 54.840 -0.003 0.000 0.885 321 L CB -0.183 41.874 42.059 -0.004 0.000 1.131 321 L HN 0.511 nan 8.230 nan 0.000 0.498 322 S N 3.650 119.346 115.700 -0.007 0.000 2.515 322 S HA 0.033 4.502 4.470 -0.002 0.000 0.231 322 S C 0.448 175.040 174.600 -0.014 0.000 0.987 322 S CA -0.022 58.173 58.200 -0.008 0.000 0.936 322 S CB -0.136 63.062 63.200 -0.004 0.000 0.766 322 S HN 0.513 nan 8.310 nan 0.000 0.528 323 I N -1.554 119.002 120.570 -0.023 0.000 2.730 323 I HA 0.657 4.826 4.170 -0.002 0.000 0.298 323 I C -0.963 175.123 176.117 -0.052 0.000 1.089 323 I CA -1.288 59.989 61.300 -0.038 0.000 1.041 323 I CB 1.844 39.813 38.000 -0.050 0.000 1.235 323 I HN -0.118 nan 8.210 nan 0.000 0.423 324 K N 2.467 122.830 120.400 -0.062 0.000 2.090 324 K HA 0.272 4.591 4.320 -0.002 0.000 0.249 324 K C 0.646 177.170 176.600 -0.127 0.000 0.995 324 K CA -0.510 55.732 56.287 -0.074 0.000 0.914 324 K CB 1.193 33.660 32.500 -0.055 0.000 1.057 324 K HN 0.540 nan 8.250 nan 0.000 0.462 325 Q N 1.445 121.162 119.800 -0.139 0.000 2.096 325 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 325 Q C 1.177 177.030 176.000 -0.246 0.000 0.982 325 Q CA 1.836 57.505 55.803 -0.223 0.000 0.850 325 Q CB 0.061 28.686 28.738 -0.188 0.000 0.901 325 Q HN 0.568 nan 8.270 nan 0.000 0.422 326 E N -0.323 119.781 120.200 -0.161 0.000 2.333 326 E HA -0.173 4.176 4.350 -0.002 0.000 0.198 326 E C 1.113 177.584 176.600 -0.216 0.000 1.007 326 E CA 0.868 57.185 56.400 -0.138 0.000 0.845 326 E CB 0.096 29.769 29.700 -0.045 0.000 0.766 326 E HN 0.534 nan 8.360 nan 0.000 0.507 327 E N -0.052 120.011 120.200 -0.230 0.000 2.474 327 E HA 0.032 4.381 4.350 -0.002 0.000 0.194 327 E C -0.214 176.143 176.600 -0.405 0.000 1.041 327 E CA -0.116 56.156 56.400 -0.214 0.000 0.874 327 E CB 0.916 30.569 29.700 -0.078 0.000 0.914 327 E HN -0.060 nan 8.360 nan 0.000 0.498 328 V N 3.157 122.768 119.914 -0.504 0.000 2.408 328 V HA 0.097 4.216 4.120 -0.002 0.000 0.267 328 V C -0.275 175.474 176.094 -0.575 0.000 1.047 328 V CA -0.180 61.869 62.300 -0.419 0.000 0.937 328 V CB 0.335 31.956 31.823 -0.337 0.000 0.999 328 V HN 0.214 nan 8.190 nan 0.000 0.472 329 H N 3.104 122.149 119.070 -0.042 0.000 2.689 329 H HA 0.373 4.928 4.556 -0.002 0.000 0.346 329 H C -0.637 174.691 175.328 0.001 0.000 1.037 329 H CA -0.684 55.353 56.048 -0.018 0.000 1.234 329 H CB 2.161 31.920 29.762 -0.005 0.000 1.572 329 H HN 0.375 nan 8.280 nan 0.000 0.524 330 V N 4.277 124.263 119.914 0.121 0.000 2.446 330 V HA 0.104 4.223 4.120 -0.002 0.000 0.276 330 V C 0.771 176.931 176.094 0.111 0.000 1.030 330 V CA 0.237 62.592 62.300 0.093 0.000 1.033 330 V CB 0.163 32.028 31.823 0.069 0.000 0.993 330 V HN 0.588 nan 8.190 nan 0.000 0.477 331 R N 3.976 124.553 120.500 0.128 0.000 2.532 331 R HA 0.612 4.951 4.340 -0.002 0.000 0.297 331 R C 0.377 176.818 176.300 0.235 0.000 0.984 331 R CA 0.502 56.693 56.100 0.151 0.000 0.884 331 R CB 1.617 32.004 30.300 0.146 0.000 1.182 331 R HN 1.008 nan 8.270 nan 0.000 0.442 332 G N 2.260 111.143 108.800 0.138 0.000 2.598 332 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.244 332 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.244 332 G C -1.189 173.700 174.900 -0.019 0.000 1.302 332 G CA 0.216 45.306 45.100 -0.017 0.000 0.903 332 G HN 0.855 nan 8.290 nan 0.000 0.575 333 H N -0.860 117.997 119.070 -0.356 0.000 2.974 333 H HA 0.685 5.240 4.556 -0.002 0.000 0.366 333 H C -0.087 175.138 175.328 -0.173 0.000 1.155 333 H CA 0.365 56.306 56.048 -0.178 0.000 1.186 333 H CB 1.573 31.234 29.762 -0.168 0.000 1.799 333 H HN 1.412 nan 8.280 nan 0.000 0.541 334 A N 3.462 126.251 122.820 -0.052 0.000 2.414 334 A HA 0.697 5.016 4.320 -0.002 0.000 0.306 334 A C -1.431 176.226 177.584 0.121 0.000 1.054 334 A CA -0.583 51.511 52.037 0.095 0.000 0.724 334 A CB 1.447 20.532 19.000 0.141 0.000 1.267 334 A HN 0.419 nan 8.150 nan 0.000 0.418 335 V N 1.294 121.306 119.914 0.163 0.000 2.680 335 V HA 0.564 4.683 4.120 -0.002 0.000 0.309 335 V C -0.214 175.952 176.094 0.120 0.000 1.052 335 V CA -0.540 61.867 62.300 0.177 0.000 0.908 335 V CB 1.791 33.762 31.823 0.246 0.000 1.001 335 V HN 0.980 nan 8.190 nan 0.000 0.431 336 E N 2.435 122.690 120.200 0.092 0.000 2.187 336 E HA 0.506 4.855 4.350 -0.002 0.000 0.268 336 E C -1.608 175.021 176.600 0.048 0.000 0.896 336 E CA -0.447 55.989 56.400 0.060 0.000 0.766 336 E CB 1.662 31.374 29.700 0.020 0.000 1.142 336 E HN 0.757 nan 8.360 nan 0.000 0.408 337 C N 4.650 123.985 119.300 0.058 0.000 2.281 337 C HA 0.454 4.913 4.460 -0.002 0.000 0.325 337 C C 0.137 175.163 174.990 0.060 0.000 1.282 337 C CA -0.734 58.311 59.018 0.046 0.000 1.640 337 C CB 0.121 27.895 27.740 0.056 0.000 2.288 337 C HN 0.721 nan 8.230 nan 0.000 0.507 338 R N 3.073 123.592 120.500 0.033 0.000 2.389 338 R HA 0.397 4.736 4.340 -0.002 0.000 0.295 338 R C -0.396 175.949 176.300 0.075 0.000 1.075 338 R CA -0.084 56.037 56.100 0.034 0.000 1.005 338 R CB 0.409 30.712 30.300 0.006 0.000 0.987 338 R HN 0.550 nan 8.270 nan 0.000 0.452 339 I N 3.272 123.905 120.570 0.106 0.000 2.321 339 I HA 0.215 4.384 4.170 -0.002 0.000 0.291 339 I C -0.214 175.975 176.117 0.120 0.000 0.998 339 I CA -0.565 60.826 61.300 0.151 0.000 1.227 339 I CB 1.033 39.204 38.000 0.284 0.000 1.368 339 I HN 0.589 nan 8.210 nan 0.000 0.466 340 N N 3.746 122.511 118.700 0.107 0.000 2.321 340 N HA 0.589 5.328 4.740 -0.002 0.000 0.299 340 N C -0.300 175.264 175.510 0.089 0.000 1.048 340 N CA -0.596 52.511 53.050 0.095 0.000 0.836 340 N CB 2.155 40.696 38.487 0.090 0.000 1.269 340 N HN 0.713 nan 8.380 nan 0.000 0.486 341 A N 2.246 125.116 122.820 0.084 0.000 2.671 341 A HA 0.248 4.567 4.320 -0.002 0.000 0.306 341 A C -0.226 177.385 177.584 0.046 0.000 1.473 341 A CA -0.037 52.038 52.037 0.062 0.000 1.155 341 A CB -0.599 18.438 19.000 0.061 0.000 1.123 341 A HN 0.790 nan 8.150 nan 0.000 0.545 342 E N 1.775 121.994 120.200 0.032 0.000 2.390 342 E HA 0.325 4.674 4.350 -0.002 0.000 0.277 342 E C -1.559 175.017 176.600 -0.041 0.000 0.939 342 E CA -0.970 55.439 56.400 0.015 0.000 0.769 342 E CB 1.185 30.922 29.700 0.062 0.000 1.251 342 E HN 0.346 nan 8.360 nan 0.000 0.450 343 D N 2.610 122.966 120.400 -0.074 0.000 2.351 343 D HA 0.068 4.706 4.640 -0.002 0.000 0.251 343 D C -1.281 174.842 176.300 -0.295 0.000 1.137 343 D CA -1.912 52.008 54.000 -0.135 0.000 0.879 343 D CB 1.407 42.144 40.800 -0.105 0.000 1.181 343 D HN 0.252 nan 8.370 nan 0.000 0.448 344 P HA -0.089 nan 4.420 nan 0.000 0.222 344 P C 0.255 177.174 177.300 -0.635 0.000 1.147 344 P CA 1.125 63.966 63.100 -0.432 0.000 0.790 344 P CB 0.458 32.026 31.700 -0.220 0.000 0.780 345 N N -0.926 117.516 118.700 -0.430 0.000 2.499 345 N HA -0.039 4.700 4.740 -0.002 0.000 0.182 345 N C 1.711 177.075 175.510 -0.243 0.000 1.034 345 N CA 1.158 54.025 53.050 -0.305 0.000 0.882 345 N CB -0.363 38.039 38.487 -0.142 0.000 1.125 345 N HN 0.147 nan 8.380 nan 0.000 0.436 346 T N -2.340 112.098 114.554 -0.194 0.000 3.054 346 T HA 0.101 4.450 4.350 -0.002 0.000 0.259 346 T C 0.477 175.250 174.700 0.122 0.000 1.092 346 T CA 0.046 62.136 62.100 -0.016 0.000 1.121 346 T CB -0.408 68.454 68.868 -0.011 0.000 0.912 346 T HN 0.184 nan 8.240 nan 0.000 0.489 347 F N 0.104 120.050 119.950 -0.006 0.000 3.006 347 F HA -0.159 4.366 4.527 -0.005 0.000 0.289 347 F C 0.342 176.141 175.800 -0.002 0.000 0.772 347 F CA -0.126 57.872 58.000 -0.004 0.000 1.162 347 F CB -2.285 36.711 39.000 -0.007 0.000 1.382 347 F HN 0.266 nan 8.300 nan 0.000 0.406 348 L N 1.086 122.366 121.223 0.096 0.000 2.395 348 L HA 0.372 4.711 4.340 -0.002 0.000 0.269 348 L C -1.687 175.205 176.870 0.036 0.000 1.133 348 L CA -1.896 52.980 54.840 0.060 0.000 0.812 348 L CB 0.467 42.543 42.059 0.029 0.000 1.125 348 L HN -0.350 nan 8.230 nan 0.000 0.452 349 P HA -0.073 nan 4.420 nan 0.000 0.264 349 P C -0.665 176.633 177.300 -0.003 0.000 1.183 349 P CA 0.233 63.345 63.100 0.021 0.000 0.763 349 P CB 0.593 32.301 31.700 0.013 0.000 0.807 350 S N 3.671 119.370 115.700 -0.002 0.000 2.150 350 S HA 0.382 4.851 4.470 -0.002 0.000 0.171 350 S C -2.333 172.255 174.600 -0.020 0.000 1.620 350 S CA -1.713 56.476 58.200 -0.018 0.000 1.190 350 S CB -0.282 62.907 63.200 -0.018 0.000 1.102 350 S HN 0.199 nan 8.310 nan 0.000 0.464 351 P HA 0.722 nan 4.420 nan 0.000 0.277 351 P C 0.419 177.680 177.300 -0.065 0.000 1.271 351 P CA 0.108 63.176 63.100 -0.053 0.000 0.795 351 P CB 0.939 32.584 31.700 -0.091 0.000 1.101 352 G N -0.827 107.922 108.800 -0.085 0.000 2.362 352 G HA2 0.093 4.052 3.960 -0.002 0.000 0.288 352 G HA3 0.093 4.052 3.960 -0.002 0.000 0.288 352 G C -1.683 173.150 174.900 -0.111 0.000 1.305 352 G CA -0.815 44.233 45.100 -0.086 0.000 0.910 352 G HN 0.659 nan 8.290 nan 0.000 0.518 353 K N 0.346 120.693 120.400 -0.088 0.000 2.276 353 K HA 0.572 4.891 4.320 -0.002 0.000 0.285 353 K C 0.310 176.878 176.600 -0.052 0.000 1.062 353 K CA -0.606 55.624 56.287 -0.095 0.000 0.918 353 K CB 0.392 32.853 32.500 -0.064 0.000 1.055 353 K HN 0.368 nan 8.250 nan 0.000 0.477 354 I N 4.848 125.385 120.570 -0.055 0.000 2.517 354 I HA -0.052 4.117 4.170 -0.002 0.000 0.285 354 I C 1.547 177.689 176.117 0.042 0.000 1.106 354 I CA 0.003 61.309 61.300 0.010 0.000 1.402 354 I CB 1.202 39.212 38.000 0.018 0.000 1.399 354 I HN 0.841 nan 8.210 nan 0.000 0.535 355 T N 2.955 117.545 114.554 0.060 0.000 3.033 355 T HA 0.111 4.460 4.350 -0.002 0.000 0.248 355 T C 0.854 175.612 174.700 0.096 0.000 1.040 355 T CA 0.038 62.177 62.100 0.065 0.000 1.133 355 T CB 0.266 69.160 68.868 0.043 0.000 0.895 355 T HN 0.543 nan 8.240 nan 0.000 0.465 356 R N -0.242 120.328 120.500 0.116 0.000 2.574 356 R HA 0.623 4.962 4.340 -0.002 0.000 0.288 356 R C -2.291 174.139 176.300 0.216 0.000 1.004 356 R CA -1.042 55.139 56.100 0.134 0.000 0.895 356 R CB 1.723 32.067 30.300 0.072 0.000 1.191 356 R HN 0.320 nan 8.270 nan 0.000 0.444 357 F N 3.182 123.175 119.950 0.072 0.000 2.569 357 F HA 0.443 4.969 4.527 -0.002 0.000 0.312 357 F C -1.587 174.273 175.800 0.099 0.000 1.109 357 F CA -0.600 57.441 58.000 0.068 0.000 0.919 357 F CB 1.770 40.819 39.000 0.082 0.000 1.211 357 F HN 0.711 nan 8.300 nan 0.000 0.446 358 H N 4.054 122.442 119.070 -1.137 0.000 2.934 358 H HA 0.703 5.258 4.556 -0.002 0.000 0.340 358 H C -1.345 173.217 175.328 -1.276 0.000 1.008 358 H CA -0.322 55.116 56.048 -1.017 0.000 1.317 358 H CB 1.716 31.201 29.762 -0.462 0.000 1.670 358 H HN 0.910 nan 8.280 nan 0.000 0.516 359 A N 6.069 127.956 122.820 -1.554 0.000 2.327 359 A HA 0.480 4.799 4.320 -0.002 0.000 0.283 359 A C -2.334 174.780 177.584 -0.783 0.000 1.127 359 A CA -1.406 49.936 52.037 -1.159 0.000 0.810 359 A CB -0.044 18.507 19.000 -0.748 0.000 1.066 359 A HN 0.614 nan 8.150 nan 0.000 0.492 360 P HA 0.452 nan 4.420 nan 0.000 0.274 360 P C 0.191 177.414 177.300 -0.128 0.000 1.237 360 P CA 0.143 63.101 63.100 -0.237 0.000 0.793 360 P CB 1.359 32.969 31.700 -0.150 0.000 0.977 361 G N -1.505 107.271 108.800 -0.040 0.000 3.022 361 G HA2 0.737 4.696 3.960 -0.002 0.000 0.284 361 G HA3 0.737 4.696 3.960 -0.002 0.000 0.284 361 G C -0.506 174.431 174.900 0.063 0.000 1.375 361 G CA -0.540 44.572 45.100 0.019 0.000 0.902 361 G HN 0.820 nan 8.290 nan 0.000 0.538 362 G N -1.959 106.896 108.800 0.092 0.000 2.462 362 G HA2 0.367 4.326 3.960 -0.002 0.000 0.685 362 G HA3 0.367 4.326 3.960 -0.002 0.000 0.685 362 G C -0.740 174.296 174.900 0.225 0.000 1.295 362 G CA -0.443 44.738 45.100 0.135 0.000 0.941 362 G HN 1.331 nan 8.290 nan 0.000 0.554 363 F N 2.191 122.174 119.950 0.055 0.000 2.578 363 F HA 0.440 4.966 4.527 -0.002 0.000 0.381 363 F C 1.719 177.580 175.800 0.101 0.000 1.069 363 F CA 0.948 58.991 58.000 0.071 0.000 1.231 363 F CB 0.515 39.555 39.000 0.067 0.000 1.086 363 F HN 2.188 nan 8.300 nan 0.000 0.564 364 G N 3.772 112.636 108.800 0.106 0.000 2.162 364 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.260 364 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.260 364 G C -0.386 174.577 174.900 0.106 0.000 0.976 364 G CA 0.184 45.295 45.100 0.020 0.000 0.655 364 G HN 0.749 nan 8.290 nan 0.000 0.533 365 V N 0.769 120.761 119.914 0.129 0.000 2.394 365 V HA 0.695 4.814 4.120 -0.002 0.000 0.282 365 V C 0.546 176.726 176.094 0.144 0.000 1.031 365 V CA -0.495 61.883 62.300 0.130 0.000 0.881 365 V CB 1.629 33.522 31.823 0.115 0.000 0.982 365 V HN 0.453 nan 8.190 nan 0.000 0.451 366 R N 5.036 125.631 120.500 0.159 0.000 2.483 366 R HA 0.290 4.629 4.340 -0.002 0.000 0.303 366 R C -1.412 175.033 176.300 0.242 0.000 0.987 366 R CA -0.555 55.641 56.100 0.161 0.000 0.881 366 R CB 1.276 31.634 30.300 0.097 0.000 1.177 366 R HN 0.869 nan 8.270 nan 0.000 0.451 367 W N 6.811 128.139 121.300 0.046 0.000 2.294 367 W HA 0.309 4.967 4.660 -0.003 0.000 0.314 367 W C -1.175 175.380 176.519 0.060 0.000 1.044 367 W CA -0.585 56.796 57.345 0.059 0.000 1.284 367 W CB 1.486 30.990 29.460 0.073 0.000 1.231 367 W HN 0.515 nan 8.180 nan 0.000 0.419 368 E N 4.833 124.738 120.200 -0.493 0.000 2.070 368 E HA 0.238 4.587 4.350 -0.002 0.000 0.261 368 E C -0.904 175.230 176.600 -0.775 0.000 0.926 368 E CA -0.083 56.029 56.400 -0.479 0.000 0.760 368 E CB 1.695 31.243 29.700 -0.253 0.000 1.133 368 E HN 0.318 nan 8.360 nan 0.000 0.420 369 S N 1.522 116.786 115.700 -0.727 0.000 2.543 369 S HA 0.152 4.621 4.470 -0.002 0.000 0.274 369 S C 0.303 174.774 174.600 -0.214 0.000 1.149 369 S CA -0.676 57.195 58.200 -0.548 0.000 0.866 369 S CB 0.557 63.198 63.200 -0.932 0.000 1.111 369 S HN 0.602 nan 8.310 nan 0.000 0.457 370 H N 3.384 122.310 119.070 -0.240 0.000 2.551 370 H HA 0.259 4.813 4.556 -0.002 0.000 0.266 370 H C 1.050 176.210 175.328 -0.279 0.000 0.964 370 H CA 0.269 56.195 56.048 -0.203 0.000 1.180 370 H CB -0.795 28.834 29.762 -0.222 0.000 1.408 370 H HN 0.674 nan 8.280 nan 0.000 0.563 371 I N -0.104 120.008 120.570 -0.763 0.000 2.754 371 I HA 0.317 4.486 4.170 -0.002 0.000 0.285 371 I C -0.601 175.158 176.117 -0.597 0.000 1.166 371 I CA -0.818 60.008 61.300 -0.790 0.000 1.417 371 I CB 0.509 38.132 38.000 -0.628 0.000 1.382 371 I HN 0.048 nan 8.210 nan 0.000 0.588 372 Y N 3.069 123.099 120.300 -0.451 0.000 2.638 372 Y HA 0.771 5.320 4.550 -0.001 0.000 0.335 372 Y C -0.421 175.486 175.900 0.011 0.000 1.155 372 Y CA -1.570 56.394 58.100 -0.226 0.000 1.046 372 Y CB 0.482 38.914 38.460 -0.047 0.000 1.303 372 Y HN 0.828 nan 8.280 nan 0.000 0.460 373 A N 1.084 124.124 122.820 0.366 0.000 2.524 373 A HA 0.445 4.763 4.320 -0.002 0.000 0.250 373 A C 1.405 179.154 177.584 0.274 0.000 1.078 373 A CA 0.961 53.172 52.037 0.291 0.000 0.761 373 A CB -1.273 17.903 19.000 0.293 0.000 1.012 373 A HN 2.247 nan 8.150 nan 0.000 0.500 374 G N 0.632 109.518 108.800 0.142 0.000 2.195 374 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.246 374 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.246 374 G C 0.172 175.085 174.900 0.023 0.000 0.984 374 G CA 0.497 45.670 45.100 0.121 0.000 0.633 374 G HN 1.609 nan 8.290 nan 0.000 0.525 375 Y N 2.761 122.840 120.300 -0.368 0.000 2.442 375 Y HA 0.542 5.091 4.550 -0.001 0.000 0.330 375 Y C 0.503 176.246 175.900 -0.262 0.000 1.129 375 Y CA 0.574 58.318 58.100 -0.594 0.000 1.365 375 Y CB 0.929 38.652 38.460 -1.228 0.000 1.233 375 Y HN 0.066 nan 8.280 nan 0.000 0.529 376 T N 6.779 120.803 114.554 -0.884 0.000 2.744 376 T HA 0.315 4.664 4.350 -0.002 0.000 0.291 376 T C -0.682 173.403 174.700 -1.026 0.000 0.957 376 T CA -0.593 61.092 62.100 -0.693 0.000 1.002 376 T CB 0.449 69.115 68.868 -0.337 0.000 0.919 376 T HN 0.465 nan 8.240 nan 0.000 0.468 377 V N 7.927 127.513 119.914 -0.548 0.000 2.415 377 V HA 0.197 4.316 4.120 -0.002 0.000 0.267 377 V C -1.916 174.112 176.094 -0.110 0.000 1.042 377 V CA -1.621 60.545 62.300 -0.222 0.000 1.000 377 V CB 0.140 31.945 31.823 -0.029 0.000 1.015 377 V HN 0.699 nan 8.190 nan 0.000 0.478 378 P HA 0.236 nan 4.420 nan 0.000 0.274 378 P C -1.984 175.242 177.300 -0.125 0.000 1.231 378 P CA -1.690 61.423 63.100 0.022 0.000 0.790 378 P CB 0.227 32.132 31.700 0.341 0.000 0.951 379 P HA -0.043 nan 4.420 nan 0.000 0.241 379 P C 0.430 177.429 177.300 -0.501 0.000 1.191 379 P CA 1.145 63.958 63.100 -0.478 0.000 0.771 379 P CB -0.066 31.279 31.700 -0.592 0.000 0.929 380 Y N -1.692 118.407 120.300 -0.335 0.000 2.523 380 Y HA 0.100 4.649 4.550 -0.002 0.000 0.279 380 Y C 1.102 176.626 175.900 -0.628 0.000 1.139 380 Y CA 0.036 57.773 58.100 -0.606 0.000 1.296 380 Y CB -0.260 37.621 38.460 -0.966 0.000 1.045 380 Y HN -0.075 nan 8.280 nan 0.000 0.538 381 Y N -1.448 118.993 120.300 0.234 0.000 2.805 381 Y HA 0.234 4.784 4.550 0.001 0.000 0.321 381 Y C 0.227 176.200 175.900 0.121 0.000 1.203 381 Y CA -1.952 56.276 58.100 0.213 0.000 1.165 381 Y CB 0.265 38.878 38.460 0.254 0.000 1.371 381 Y HN -0.286 nan 8.280 nan 0.000 0.564 382 D N 0.265 120.830 120.400 0.275 0.000 2.382 382 D HA -0.024 4.615 4.640 -0.002 0.000 0.240 382 D C 0.966 177.355 176.300 0.149 0.000 1.146 382 D CA 0.607 54.694 54.000 0.146 0.000 0.897 382 D CB 1.324 42.174 40.800 0.085 0.000 1.197 382 D HN 0.684 nan 8.370 nan 0.000 0.432 383 S N 2.762 118.526 115.700 0.106 0.000 2.489 383 S HA -0.086 4.383 4.470 -0.002 0.000 0.228 383 S C 1.310 175.976 174.600 0.109 0.000 0.995 383 S CA -0.010 58.250 58.200 0.100 0.000 0.934 383 S CB -0.039 63.208 63.200 0.079 0.000 0.771 383 S HN 0.562 nan 8.310 nan 0.000 0.522 384 M N 2.745 122.408 119.600 0.105 0.000 2.251 384 M HA 0.261 4.740 4.480 -0.002 0.000 0.346 384 M C 0.625 177.012 176.300 0.145 0.000 1.499 384 M CA -0.065 55.295 55.300 0.101 0.000 1.128 384 M CB 0.404 33.044 32.600 0.067 0.000 1.809 384 M HN 0.493 nan 8.290 nan 0.000 0.464 385 I N 1.453 122.102 120.570 0.132 0.000 4.035 385 I HA 0.545 4.714 4.170 -0.002 0.000 0.321 385 I C 0.635 176.759 176.117 0.012 0.000 1.289 385 I CA -0.208 61.174 61.300 0.137 0.000 1.236 385 I CB 0.373 38.425 38.000 0.086 0.000 1.076 385 I HN 0.616 nan 8.210 nan 0.000 0.418 386 G N 0.911 109.694 108.800 -0.029 0.000 2.608 386 G HA2 0.594 4.553 3.960 -0.002 0.000 0.291 386 G HA3 0.594 4.553 3.960 -0.002 0.000 0.291 386 G C -1.888 172.877 174.900 -0.224 0.000 1.425 386 G CA -0.828 44.087 45.100 -0.307 0.000 0.787 386 G HN 0.034 nan 8.290 nan 0.000 0.484 387 K N -0.113 120.045 120.400 -0.402 0.000 2.541 387 K HA 0.487 4.806 4.320 -0.002 0.000 0.250 387 K C -1.529 175.047 176.600 -0.040 0.000 0.950 387 K CA -0.718 55.482 56.287 -0.145 0.000 0.805 387 K CB 2.616 35.037 32.500 -0.131 0.000 1.166 387 K HN 0.303 nan 8.250 nan 0.000 0.430 388 L N 5.181 126.518 121.223 0.190 0.000 2.265 388 L HA 0.521 4.860 4.340 -0.002 0.000 0.289 388 L C -1.435 175.537 176.870 0.169 0.000 1.033 388 L CA -0.473 54.558 54.840 0.318 0.000 0.814 388 L CB 0.677 42.960 42.059 0.373 0.000 1.203 388 L HN 0.512 nan 8.230 nan 0.000 0.423 389 I N 4.991 125.651 120.570 0.150 0.000 2.389 389 I HA 0.421 4.590 4.170 -0.002 0.000 0.288 389 I C -0.694 175.499 176.117 0.127 0.000 0.999 389 I CA -0.044 61.320 61.300 0.107 0.000 1.129 389 I CB 1.606 39.640 38.000 0.057 0.000 1.288 389 I HN 0.485 nan 8.210 nan 0.000 0.444 390 C N 5.360 124.735 119.300 0.125 0.000 2.408 390 C HA 0.511 4.970 4.460 -0.002 0.000 0.321 390 C C -0.550 174.522 174.990 0.137 0.000 1.245 390 C CA -0.850 58.242 59.018 0.123 0.000 1.523 390 C CB 0.809 28.607 27.740 0.097 0.000 2.178 390 C HN 0.679 nan 8.230 nan 0.000 0.488 391 Y N 1.802 122.098 120.300 -0.006 0.000 2.409 391 Y HA 0.740 5.289 4.550 -0.002 0.000 0.339 391 Y C 0.211 176.061 175.900 -0.084 0.000 1.033 391 Y CA 0.108 58.190 58.100 -0.031 0.000 1.094 391 Y CB 1.358 39.784 38.460 -0.056 0.000 1.210 391 Y HN 0.818 nan 8.280 nan 0.000 0.456 392 G N 3.634 111.918 108.800 -0.861 0.000 2.694 392 G HA2 0.236 4.195 3.960 -0.002 0.000 0.290 392 G HA3 0.236 4.195 3.960 -0.002 0.000 0.290 392 G C -0.360 174.031 174.900 -0.848 0.000 1.386 392 G CA -0.686 44.016 45.100 -0.664 0.000 0.872 392 G HN 0.650 nan 8.290 nan 0.000 0.475 393 E N -0.527 119.427 120.200 -0.410 0.000 2.265 393 E HA -0.094 4.255 4.350 -0.002 0.000 0.196 393 E C 0.436 176.933 176.600 -0.172 0.000 0.996 393 E CA 1.151 57.420 56.400 -0.218 0.000 0.832 393 E CB -0.226 29.428 29.700 -0.076 0.000 0.756 393 E HN 0.529 nan 8.360 nan 0.000 0.491 394 N N -0.991 117.595 118.700 -0.191 0.000 2.853 394 N HA 0.162 4.901 4.740 -0.002 0.000 0.258 394 N C 0.222 175.601 175.510 -0.218 0.000 1.444 394 N CA -0.794 52.163 53.050 -0.154 0.000 0.837 394 N CB 1.079 39.490 38.487 -0.126 0.000 1.489 394 N HN -0.168 nan 8.380 nan 0.000 0.529 395 R N -0.585 119.699 120.500 -0.359 0.000 2.091 395 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 395 R C 0.175 176.273 176.300 -0.336 0.000 1.136 395 R CA 1.957 57.682 56.100 -0.624 0.000 0.959 395 R CB -0.433 29.312 30.300 -0.925 0.000 0.856 395 R HN 0.627 nan 8.270 nan 0.000 0.437 396 D N -0.201 120.051 120.400 -0.246 0.000 2.123 396 D HA -0.141 4.498 4.640 -0.002 0.000 0.196 396 D C 1.917 178.152 176.300 -0.109 0.000 0.992 396 D CA 1.262 55.168 54.000 -0.157 0.000 0.833 396 D CB -0.180 40.545 40.800 -0.125 0.000 0.954 396 D HN 0.107 nan 8.370 nan 0.000 0.455 397 V N 1.348 121.190 119.914 -0.119 0.000 2.295 397 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 397 V C 2.541 178.582 176.094 -0.088 0.000 1.049 397 V CA 1.742 63.983 62.300 -0.098 0.000 1.024 397 V CB -0.868 30.882 31.823 -0.121 0.000 0.648 397 V HN 0.188 nan 8.190 nan 0.000 0.447 398 A N 0.106 122.859 122.820 -0.112 0.000 1.883 398 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 398 A C 2.183 179.781 177.584 0.023 0.000 1.186 398 A CA 2.240 54.249 52.037 -0.047 0.000 0.624 398 A CB -0.606 18.395 19.000 0.001 0.000 0.822 398 A HN 0.522 nan 8.150 nan 0.000 0.444 399 I N -0.440 120.142 120.570 0.020 0.000 2.252 399 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 399 I C 2.981 179.138 176.117 0.068 0.000 1.102 399 I CA 0.923 62.279 61.300 0.092 0.000 1.385 399 I CB -0.393 37.661 38.000 0.090 0.000 1.064 399 I HN 0.366 nan 8.210 nan 0.000 0.414 400 A N 0.928 123.762 122.820 0.024 0.000 1.865 400 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 400 A C 2.407 180.009 177.584 0.030 0.000 1.191 400 A CA 1.767 53.817 52.037 0.022 0.000 0.623 400 A CB -0.669 18.332 19.000 0.002 0.000 0.826 400 A HN 0.282 nan 8.150 nan 0.000 0.444 401 R N -1.928 118.586 120.500 0.023 0.000 2.105 401 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 401 R C 2.222 178.552 176.300 0.050 0.000 1.135 401 R CA 1.833 57.953 56.100 0.034 0.000 0.967 401 R CB -0.339 29.974 30.300 0.023 0.000 0.861 401 R HN 0.583 nan 8.270 nan 0.000 0.442 402 M N 1.116 120.754 119.600 0.062 0.000 2.086 402 M HA -0.155 4.324 4.480 -0.002 0.000 0.261 402 M C 1.560 177.896 176.300 0.059 0.000 1.067 402 M CA 1.808 57.153 55.300 0.074 0.000 1.116 402 M CB 0.003 32.660 32.600 0.096 0.000 1.348 402 M HN -0.109 nan 8.290 nan 0.000 0.407 403 K N -0.163 120.271 120.400 0.057 0.000 2.044 403 K HA -0.176 4.143 4.320 -0.002 0.000 0.210 403 K C 1.797 178.415 176.600 0.031 0.000 1.049 403 K CA 2.167 58.481 56.287 0.044 0.000 0.927 403 K CB -0.515 32.013 32.500 0.046 0.000 0.713 403 K HN 0.586 nan 8.250 nan 0.000 0.443 404 N N 0.289 119.007 118.700 0.031 0.000 2.120 404 N HA -0.152 4.587 4.740 -0.002 0.000 0.188 404 N C 1.888 177.407 175.510 0.015 0.000 1.024 404 N CA 0.824 53.888 53.050 0.023 0.000 0.852 404 N CB -0.126 38.378 38.487 0.028 0.000 1.003 404 N HN 0.185 nan 8.380 nan 0.000 0.424 405 A N 1.322 124.155 122.820 0.023 0.000 1.930 405 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 405 A C 2.148 179.722 177.584 -0.016 0.000 1.175 405 A CA 0.921 52.963 52.037 0.008 0.000 0.627 405 A CB -0.664 18.359 19.000 0.038 0.000 0.815 405 A HN 0.166 nan 8.150 nan 0.000 0.443 406 L N -0.642 120.585 121.223 0.007 0.000 2.131 406 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 406 L C 2.719 179.579 176.870 -0.017 0.000 1.092 406 L CA 1.067 55.908 54.840 0.001 0.000 0.759 406 L CB -0.350 41.722 42.059 0.022 0.000 0.903 406 L HN 0.412 nan 8.230 nan 0.000 0.435 407 Q N -0.348 119.445 119.800 -0.012 0.000 2.311 407 Q HA -0.140 4.199 4.340 -0.002 0.000 0.203 407 Q C 1.852 177.833 176.000 -0.031 0.000 0.954 407 Q CA 0.971 56.764 55.803 -0.016 0.000 0.885 407 Q CB 0.139 28.874 28.738 -0.006 0.000 0.963 407 Q HN 0.602 nan 8.270 nan 0.000 0.471 408 E N 0.215 120.392 120.200 -0.039 0.000 2.230 408 E HA -0.041 4.308 4.350 -0.002 0.000 0.192 408 E C 0.208 176.761 176.600 -0.080 0.000 0.987 408 E CA -0.240 56.136 56.400 -0.040 0.000 0.841 408 E CB 0.226 29.911 29.700 -0.026 0.000 0.783 408 E HN 0.030 nan 8.360 nan 0.000 0.481 409 L N 2.004 123.142 121.223 -0.142 0.000 2.477 409 L HA 0.107 4.446 4.340 -0.002 0.000 0.272 409 L C -0.616 176.164 176.870 -0.150 0.000 1.157 409 L CA 0.744 55.439 54.840 -0.241 0.000 0.889 409 L CB 0.235 42.144 42.059 -0.250 0.000 1.158 409 L HN -0.068 nan 8.230 nan 0.000 0.473 410 I N 7.030 127.489 120.570 -0.185 0.000 2.389 410 I HA 0.362 4.530 4.170 -0.002 0.000 0.288 410 I C -0.596 175.531 176.117 0.015 0.000 0.999 410 I CA -0.291 60.962 61.300 -0.078 0.000 1.129 410 I CB 1.264 39.221 38.000 -0.070 0.000 1.288 410 I HN 0.492 nan 8.210 nan 0.000 0.444 411 I N 5.400 126.026 120.570 0.093 0.000 2.583 411 I HA 0.284 4.453 4.170 -0.002 0.000 0.276 411 I C -1.104 175.078 176.117 0.109 0.000 1.089 411 I CA -0.490 60.923 61.300 0.189 0.000 1.103 411 I CB 1.028 39.159 38.000 0.219 0.000 1.209 411 I HN 0.410 nan 8.210 nan 0.000 0.484 412 D N 3.492 123.952 120.400 0.100 0.000 2.277 412 D HA 0.612 5.250 4.640 -0.002 0.000 0.250 412 D C 1.072 177.404 176.300 0.053 0.000 1.032 412 D CA 0.405 54.441 54.000 0.059 0.000 0.947 412 D CB 2.117 42.944 40.800 0.046 0.000 1.159 412 D HN 0.727 nan 8.370 nan 0.000 0.460 413 G N 0.188 109.005 108.800 0.029 0.000 2.254 413 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.225 413 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.225 413 G C 0.325 175.228 174.900 0.005 0.000 1.003 413 G CA 0.397 45.506 45.100 0.015 0.000 0.622 413 G HN 0.618 nan 8.290 nan 0.000 0.507 414 I N -2.375 118.203 120.570 0.013 0.000 2.934 414 I HA 0.798 4.967 4.170 -0.002 0.000 0.306 414 I C -0.356 175.768 176.117 0.012 0.000 1.110 414 I CA -1.609 59.695 61.300 0.006 0.000 1.019 414 I CB 1.769 39.773 38.000 0.007 0.000 1.227 414 I HN -0.089 nan 8.210 nan 0.000 0.434 415 K N 2.328 122.728 120.400 0.000 0.000 2.249 415 K HA 0.540 4.859 4.320 -0.002 0.000 0.280 415 K C -0.182 176.425 176.600 0.011 0.000 1.033 415 K CA -0.358 55.926 56.287 -0.005 0.000 0.946 415 K CB 1.471 33.954 32.500 -0.028 0.000 1.005 415 K HN 0.869 nan 8.250 nan 0.000 0.469 416 T N -1.809 112.755 114.554 0.017 0.000 2.864 416 T HA 0.211 4.560 4.350 -0.002 0.000 0.289 416 T C 0.325 175.042 174.700 0.028 0.000 1.082 416 T CA -1.021 61.103 62.100 0.040 0.000 1.009 416 T CB 0.974 69.886 68.868 0.075 0.000 1.234 416 T HN 0.587 nan 8.240 nan 0.000 0.526 417 N N 0.394 119.125 118.700 0.052 0.000 2.313 417 N HA 0.056 4.795 4.740 -0.002 0.000 0.207 417 N C 1.299 176.841 175.510 0.053 0.000 1.141 417 N CA -0.190 52.891 53.050 0.052 0.000 0.830 417 N CB -0.544 37.994 38.487 0.084 0.000 1.008 417 N HN 0.383 nan 8.380 nan 0.000 0.481 418 V N 0.820 120.766 119.914 0.052 0.000 2.332 418 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 418 V C 1.708 177.819 176.094 0.029 0.000 1.055 418 V CA 2.050 64.378 62.300 0.048 0.000 1.038 418 V CB -0.438 31.411 31.823 0.044 0.000 0.651 418 V HN 0.257 nan 8.190 nan 0.000 0.450 419 D N -0.215 120.197 120.400 0.019 0.000 2.117 419 D HA -0.149 4.489 4.640 -0.002 0.000 0.197 419 D C 1.958 178.268 176.300 0.016 0.000 0.987 419 D CA 1.160 55.167 54.000 0.011 0.000 0.829 419 D CB -0.331 40.470 40.800 0.001 0.000 0.961 419 D HN 0.362 nan 8.370 nan 0.000 0.460 420 L N 1.044 122.282 121.223 0.024 0.000 2.017 420 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 420 L C 2.033 178.915 176.870 0.020 0.000 1.073 420 L CA 1.711 56.573 54.840 0.038 0.000 0.745 420 L CB -0.627 41.479 42.059 0.078 0.000 0.894 420 L HN -0.089 nan 8.230 nan 0.000 0.432 421 Q N -0.110 119.700 119.800 0.016 0.000 2.061 421 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 421 Q C 2.387 178.372 176.000 -0.025 0.000 0.984 421 Q CA 2.330 58.126 55.803 -0.012 0.000 0.846 421 Q CB -0.469 28.277 28.738 0.012 0.000 0.902 421 Q HN 0.634 nan 8.270 nan 0.000 0.421 422 I N 0.319 120.889 120.570 0.002 0.000 2.208 422 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 422 I C 2.593 178.716 176.117 0.011 0.000 1.097 422 I CA 1.237 62.542 61.300 0.009 0.000 1.363 422 I CB -0.288 37.721 38.000 0.015 0.000 1.051 422 I HN 0.166 nan 8.210 nan 0.000 0.413 423 R N 0.627 121.134 120.500 0.013 0.000 2.091 423 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 423 R C 2.319 178.633 176.300 0.024 0.000 1.136 423 R CA 1.489 57.604 56.100 0.025 0.000 0.959 423 R CB -0.317 30.000 30.300 0.029 0.000 0.856 423 R HN 0.378 nan 8.270 nan 0.000 0.437 424 I N 0.264 120.819 120.570 -0.026 0.000 2.179 424 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 424 I C 2.234 178.252 176.117 -0.166 0.000 1.088 424 I CA 0.989 62.227 61.300 -0.104 0.000 1.357 424 I CB -0.250 37.619 38.000 -0.217 0.000 1.051 424 I HN 0.144 nan 8.210 nan 0.000 0.409 425 M N 0.305 119.825 119.600 -0.134 0.000 2.149 425 M HA -0.177 4.302 4.480 -0.002 0.000 0.261 425 M C 1.632 178.042 176.300 0.184 0.000 1.064 425 M CA 1.603 56.925 55.300 0.036 0.000 1.102 425 M CB -1.353 31.278 32.600 0.051 0.000 1.369 425 M HN 0.316 nan 8.290 nan 0.000 0.408 426 N N 0.535 119.302 118.700 0.112 0.000 2.398 426 N HA -0.042 4.697 4.740 -0.002 0.000 0.188 426 N C 0.192 175.784 175.510 0.136 0.000 1.122 426 N CA 0.126 53.244 53.050 0.114 0.000 0.866 426 N CB 0.225 38.755 38.487 0.072 0.000 0.970 426 N HN 0.392 nan 8.380 nan 0.000 0.462 427 D N 1.845 122.354 120.400 0.181 0.000 2.383 427 D HA -0.037 4.602 4.640 -0.002 0.000 0.252 427 D C 1.135 177.560 176.300 0.208 0.000 1.166 427 D CA 0.008 54.132 54.000 0.207 0.000 0.879 427 D CB 1.302 42.262 40.800 0.267 0.000 1.164 427 D HN 0.328 nan 8.370 nan 0.000 0.462 428 E N 3.411 123.700 120.200 0.148 0.000 2.150 428 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 428 E C 0.883 177.527 176.600 0.072 0.000 0.985 428 E CA 0.685 57.144 56.400 0.098 0.000 0.814 428 E CB -0.023 29.720 29.700 0.073 0.000 0.752 428 E HN 0.384 nan 8.360 nan 0.000 0.466 429 N N 0.623 119.354 118.700 0.051 0.000 2.171 429 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 429 N C 1.677 177.147 175.510 -0.067 0.000 1.021 429 N CA 1.058 54.056 53.050 -0.086 0.000 0.854 429 N CB -0.457 37.837 38.487 -0.321 0.000 0.994 429 N HN 0.230 nan 8.380 nan 0.000 0.426 430 F N 2.417 122.289 119.950 -0.130 0.000 2.126 430 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 430 F C 2.422 178.208 175.800 -0.023 0.000 1.096 430 F CA 1.492 59.455 58.000 -0.062 0.000 1.255 430 F CB -0.097 38.907 39.000 0.008 0.000 0.997 430 F HN 0.016 nan 8.300 nan 0.000 0.479 431 Q N -0.869 118.871 119.800 -0.100 0.000 2.135 431 Q HA -0.280 4.059 4.340 -0.002 0.000 0.204 431 Q C 2.276 178.158 176.000 -0.197 0.000 0.981 431 Q CA 1.668 57.360 55.803 -0.185 0.000 0.856 431 Q CB -0.591 28.143 28.738 -0.006 0.000 0.902 431 Q HN 0.604 nan 8.270 nan 0.000 0.425 432 H N -0.210 118.748 119.070 -0.186 0.000 2.357 432 H HA -0.008 4.547 4.556 -0.002 0.000 0.301 432 H C 0.675 175.880 175.328 -0.205 0.000 1.082 432 H CA 1.647 57.598 56.048 -0.162 0.000 1.342 432 H CB 0.176 29.871 29.762 -0.112 0.000 1.389 432 H HN 0.275 nan 8.280 nan 0.000 0.511 433 G N -1.968 106.737 108.800 -0.159 0.000 2.662 433 G HA2 0.100 4.058 3.960 -0.002 0.000 0.686 433 G HA3 0.100 4.058 3.960 -0.002 0.000 0.686 433 G C 0.604 175.495 174.900 -0.015 0.000 1.271 433 G CA 0.221 45.197 45.100 -0.207 0.000 0.816 433 G HN 1.035 nan 8.290 nan 0.000 0.608 434 G N -1.190 107.602 108.800 -0.013 0.000 2.176 434 G HA2 0.162 4.121 3.960 -0.002 0.000 0.252 434 G HA3 0.162 4.121 3.960 -0.002 0.000 0.252 434 G C 0.978 175.909 174.900 0.052 0.000 1.024 434 G CA 1.481 46.612 45.100 0.051 0.000 0.755 434 G HN 2.783 nan 8.290 nan 0.000 0.507 435 T N -0.715 113.842 114.554 0.006 0.000 2.932 435 T HA 0.432 4.781 4.350 -0.002 0.000 0.312 435 T C 0.847 175.591 174.700 0.072 0.000 1.071 435 T CA 0.243 62.317 62.100 -0.043 0.000 1.128 435 T CB 1.275 70.006 68.868 -0.228 0.000 0.984 435 T HN 0.983 nan 8.240 nan 0.000 0.549 436 N N 1.810 120.575 118.700 0.107 0.000 2.418 436 N HA 0.203 4.942 4.740 -0.002 0.000 0.283 436 N C 1.270 176.831 175.510 0.085 0.000 1.267 436 N CA -0.834 52.279 53.050 0.106 0.000 0.975 436 N CB 0.037 38.588 38.487 0.107 0.000 1.167 436 N HN 0.810 nan 8.380 nan 0.000 0.581 437 I N -4.083 116.456 120.570 -0.052 0.000 3.176 437 I HA -0.017 4.151 4.170 -0.002 0.000 0.275 437 I C 0.481 176.472 176.117 -0.210 0.000 1.298 437 I CA 0.956 62.174 61.300 -0.137 0.000 1.445 437 I CB -0.463 37.423 38.000 -0.191 0.000 1.075 437 I HN 0.404 nan 8.210 nan 0.000 0.482 438 H N -0.888 118.249 119.070 0.111 0.000 2.622 438 H HA 0.064 4.619 4.556 -0.002 0.000 0.269 438 H C 1.502 176.876 175.328 0.076 0.000 0.977 438 H CA 0.271 56.363 56.048 0.073 0.000 1.179 438 H CB -0.117 29.687 29.762 0.071 0.000 1.458 438 H HN 0.413 nan 8.280 nan 0.000 0.531 439 Y N 1.835 122.197 120.300 0.102 0.000 2.097 439 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 439 Y C 2.412 178.342 175.900 0.050 0.000 1.152 439 Y CA 1.243 59.392 58.100 0.082 0.000 1.136 439 Y CB -0.401 38.110 38.460 0.084 0.000 0.975 439 Y HN 0.106 nan 8.280 nan 0.000 0.498 440 L N 0.755 121.972 121.223 -0.011 0.000 2.012 440 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 440 L C 2.147 178.911 176.870 -0.178 0.000 1.073 440 L CA 2.168 56.941 54.840 -0.112 0.000 0.748 440 L CB -0.891 41.157 42.059 -0.018 0.000 0.891 440 L HN 0.320 nan 8.230 nan 0.000 0.431 441 E N -0.827 119.296 120.200 -0.128 0.000 2.153 441 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 441 E C 2.124 178.648 176.600 -0.127 0.000 0.988 441 E CA 1.157 57.480 56.400 -0.129 0.000 0.811 441 E CB 0.013 29.653 29.700 -0.100 0.000 0.746 441 E HN 0.347 nan 8.360 nan 0.000 0.466 442 K N 1.129 121.443 120.400 -0.144 0.000 2.025 442 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 442 K C 1.981 178.451 176.600 -0.216 0.000 1.049 442 K CA 1.113 57.307 56.287 -0.154 0.000 0.933 442 K CB -0.058 32.368 32.500 -0.123 0.000 0.714 442 K HN -0.084 nan 8.250 nan 0.000 0.438 443 K N 0.719 120.884 120.400 -0.391 0.000 2.032 443 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 443 K C 1.885 178.393 176.600 -0.153 0.000 1.048 443 K CA 1.491 57.575 56.287 -0.339 0.000 0.927 443 K CB -0.187 32.009 32.500 -0.506 0.000 0.712 443 K HN 0.091 nan 8.250 nan 0.000 0.441 444 L N 0.076 121.223 121.223 -0.126 0.000 2.201 444 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 444 L C 2.522 179.376 176.870 -0.027 0.000 1.105 444 L CA 1.164 55.979 54.840 -0.043 0.000 0.775 444 L CB -0.496 41.542 42.059 -0.034 0.000 0.913 444 L HN 0.449 nan 8.230 nan 0.000 0.440 445 G N -0.194 108.573 108.800 -0.055 0.000 2.464 445 G HA2 0.032 3.991 3.960 -0.002 0.000 0.217 445 G HA3 0.032 3.991 3.960 -0.002 0.000 0.217 445 G C 0.910 175.792 174.900 -0.029 0.000 1.138 445 G CA -0.135 44.943 45.100 -0.037 0.000 0.793 445 G HN 0.066 nan 8.290 nan 0.000 0.539 446 L N -0.340 120.857 121.223 -0.042 0.000 2.476 446 L HA 0.615 4.954 4.340 -0.002 0.000 0.255 446 L C 0.659 177.521 176.870 -0.015 0.000 1.218 446 L CA 0.168 54.991 54.840 -0.029 0.000 0.819 446 L CB 0.870 42.907 42.059 -0.037 0.000 1.119 446 L HN 0.435 nan 8.230 nan 0.000 0.485 447 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 447 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 447 Q CA 0.000 nan 55.803 nan 0.000 1.022 447 Q CB 0.000 nan 28.738 nan 0.000 1.108 447 Q HN 0.000 nan 8.270 nan 0.000 0.481