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 2v58_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 0.005 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 3.329 124.556 121.223 0.006 0.000 2.540 2 L HA 0.082 4.421 4.340 -0.002 0.000 0.276 2 L C 0.866 177.745 176.870 0.015 0.000 1.212 2 L CA 0.192 55.039 54.840 0.012 0.000 0.893 2 L CB 0.083 42.149 42.059 0.013 0.000 1.138 2 L HN 0.841 nan 8.230 nan 0.000 0.491 3 D N 2.229 122.641 120.400 0.020 0.000 2.123 3 D HA -0.069 4.570 4.640 -0.002 0.000 0.200 3 D C 0.495 176.808 176.300 0.022 0.000 0.976 3 D CA 1.361 55.373 54.000 0.020 0.000 0.831 3 D CB 0.419 41.232 40.800 0.022 0.000 0.974 3 D HN 0.473 nan 8.370 nan 0.000 0.469 4 K N -0.314 120.104 120.400 0.029 0.000 2.561 4 K HA 0.367 4.686 4.320 -0.002 0.000 0.254 4 K C -1.575 175.043 176.600 0.031 0.000 0.942 4 K CA -0.789 55.515 56.287 0.028 0.000 0.818 4 K CB 1.325 33.843 32.500 0.030 0.000 1.306 4 K HN 0.178 nan 8.250 nan 0.000 0.435 5 I N 0.169 120.752 120.570 0.021 0.000 2.785 5 I HA 0.549 4.718 4.170 -0.002 0.000 0.302 5 I C -1.057 175.064 176.117 0.006 0.000 1.069 5 I CA -1.080 60.230 61.300 0.016 0.000 1.045 5 I CB 2.168 40.182 38.000 0.024 0.000 1.236 5 I HN 0.168 nan 8.210 nan 0.000 0.429 6 V N 5.744 125.652 119.914 -0.011 0.000 2.432 6 V HA 0.316 4.435 4.120 -0.002 0.000 0.275 6 V C 0.322 176.427 176.094 0.019 0.000 1.043 6 V CA -0.270 62.025 62.300 -0.008 0.000 0.925 6 V CB 1.147 32.942 31.823 -0.046 0.000 0.985 6 V HN 0.501 nan 8.190 nan 0.000 0.466 7 I N 4.835 125.419 120.570 0.023 0.000 2.278 7 I HA 0.289 4.458 4.170 -0.002 0.000 0.296 7 I C 0.992 177.112 176.117 0.005 0.000 1.121 7 I CA 0.037 61.332 61.300 -0.008 0.000 1.267 7 I CB 0.887 38.856 38.000 -0.051 0.000 1.447 7 I HN 0.674 nan 8.210 nan 0.000 0.509 8 A N 6.162 128.995 122.820 0.021 0.000 3.118 8 A HA 0.318 4.637 4.320 -0.002 0.000 0.256 8 A C 0.198 177.758 177.584 -0.041 0.000 1.667 8 A CA 0.026 52.084 52.037 0.034 0.000 1.338 8 A CB -0.587 18.481 19.000 0.113 0.000 1.127 8 A HN 0.776 nan 8.150 nan 0.000 0.634 9 N N 0.051 118.672 118.700 -0.132 0.000 3.449 9 N HA 0.425 5.164 4.740 -0.002 0.000 0.312 9 N C -0.915 174.304 175.510 -0.485 0.000 1.557 9 N CA -0.383 52.464 53.050 -0.338 0.000 0.864 9 N CB 1.275 39.594 38.487 -0.280 0.000 1.799 9 N HN 0.643 nan 8.380 nan 0.000 0.554 10 R N -0.961 119.186 120.500 -0.589 0.000 2.870 10 R HA 0.717 5.056 4.340 -0.002 0.000 0.262 10 R C 0.584 176.564 176.300 -0.533 0.000 1.112 10 R CA -0.016 55.751 56.100 -0.554 0.000 0.976 10 R CB 0.141 29.951 30.300 -0.817 0.000 1.261 10 R HN 0.666 nan 8.270 nan 0.000 0.453 11 G N 0.987 109.437 108.800 -0.583 0.000 2.582 11 G HA2 -0.472 3.487 3.960 -0.002 0.000 0.288 11 G HA3 -0.472 3.487 3.960 -0.002 0.000 0.288 11 G C 0.672 175.180 174.900 -0.653 0.000 1.247 11 G CA 1.080 45.569 45.100 -1.018 0.000 0.972 11 G HN 1.001 nan 8.290 nan 0.000 0.557 12 E N -0.288 119.719 120.200 -0.321 0.000 2.072 12 E HA 0.062 4.411 4.350 -0.002 0.000 0.191 12 E C 2.495 178.992 176.600 -0.171 0.000 0.985 12 E CA 1.983 58.331 56.400 -0.087 0.000 0.801 12 E CB -0.182 29.522 29.700 0.006 0.000 0.750 12 E HN 0.757 nan 8.360 nan 0.000 0.452 13 I N 0.828 121.253 120.570 -0.242 0.000 2.394 13 I HA -0.031 4.137 4.170 -0.002 0.000 0.251 13 I C 2.198 178.082 176.117 -0.389 0.000 1.136 13 I CA 1.220 62.339 61.300 -0.300 0.000 1.425 13 I CB -0.556 37.079 38.000 -0.608 0.000 1.079 13 I HN 0.246 nan 8.210 nan 0.000 0.425 14 A N -0.037 122.476 122.820 -0.512 0.000 1.930 14 A HA -0.169 4.149 4.320 -0.002 0.000 0.217 14 A C 2.203 179.468 177.584 -0.532 0.000 1.175 14 A CA 1.768 53.388 52.037 -0.695 0.000 0.627 14 A CB -1.001 17.240 19.000 -1.265 0.000 0.815 14 A HN 0.472 nan 8.150 nan 0.000 0.443 15 L N -0.223 120.789 121.223 -0.352 0.000 2.056 15 L HA -0.072 4.267 4.340 -0.002 0.000 0.207 15 L C 2.380 179.186 176.870 -0.107 0.000 1.078 15 L CA 2.379 57.145 54.840 -0.123 0.000 0.749 15 L CB -0.647 41.383 42.059 -0.048 0.000 0.901 15 L HN 0.413 nan 8.230 nan 0.000 0.433 16 R N 0.144 120.567 120.500 -0.127 0.000 2.083 16 R HA -0.160 4.179 4.340 -0.002 0.000 0.237 16 R C 2.138 178.372 176.300 -0.110 0.000 1.137 16 R CA 2.333 58.386 56.100 -0.077 0.000 0.951 16 R CB -0.828 29.460 30.300 -0.021 0.000 0.851 16 R HN 0.519 nan 8.270 nan 0.000 0.434 17 I N 0.237 120.680 120.570 -0.211 0.000 2.226 17 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 17 I C 2.345 178.377 176.117 -0.141 0.000 1.100 17 I CA 1.119 62.266 61.300 -0.256 0.000 1.374 17 I CB -0.318 37.405 38.000 -0.462 0.000 1.057 17 I HN 0.236 nan 8.210 nan 0.000 0.413 18 L N 0.844 122.002 121.223 -0.110 0.000 2.012 18 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 18 L C 2.810 179.668 176.870 -0.021 0.000 1.073 18 L CA 1.688 56.507 54.840 -0.035 0.000 0.748 18 L CB -0.283 41.788 42.059 0.020 0.000 0.891 18 L HN 0.094 nan 8.230 nan 0.000 0.431 19 R N -0.402 120.084 120.500 -0.023 0.000 2.073 19 R HA -0.160 4.178 4.340 -0.002 0.000 0.234 19 R C 2.358 178.653 176.300 -0.008 0.000 1.134 19 R CA 1.377 57.472 56.100 -0.008 0.000 0.952 19 R CB -0.662 29.636 30.300 -0.003 0.000 0.850 19 R HN 0.561 nan 8.270 nan 0.000 0.433 20 A N 0.643 123.452 122.820 -0.019 0.000 1.908 20 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 20 A C 2.418 179.998 177.584 -0.007 0.000 1.181 20 A CA 1.638 53.668 52.037 -0.012 0.000 0.627 20 A CB -0.938 18.049 19.000 -0.022 0.000 0.818 20 A HN 0.479 nan 8.150 nan 0.000 0.445 21 C N -0.791 118.502 119.300 -0.012 0.000 2.432 21 C HA -0.089 4.370 4.460 -0.002 0.000 0.277 21 C C 2.713 177.704 174.990 0.002 0.000 1.249 21 C CA 1.326 60.343 59.018 -0.002 0.000 1.725 21 C CB -1.069 26.669 27.740 -0.003 0.000 2.028 21 C HN 0.615 nan 8.230 nan 0.000 0.477 22 K N 0.529 120.930 120.400 0.002 0.000 2.103 22 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 22 K C 1.892 178.496 176.600 0.005 0.000 1.048 22 K CA 1.429 57.718 56.287 0.005 0.000 0.930 22 K CB -0.226 32.277 32.500 0.005 0.000 0.716 22 K HN 0.612 nan 8.250 nan 0.000 0.444 23 E N 0.379 120.582 120.200 0.005 0.000 2.204 23 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 23 E C 1.483 178.086 176.600 0.006 0.000 0.989 23 E CA 0.768 57.171 56.400 0.006 0.000 0.824 23 E CB 0.093 29.797 29.700 0.007 0.000 0.756 23 E HN 0.256 nan 8.360 nan 0.000 0.477 24 L N -0.633 120.594 121.223 0.005 0.000 2.607 24 L HA 0.222 4.561 4.340 -0.002 0.000 0.228 24 L C 1.148 178.021 176.870 0.006 0.000 1.123 24 L CA 0.129 54.972 54.840 0.005 0.000 0.890 24 L CB 0.396 42.458 42.059 0.006 0.000 1.103 24 L HN 0.215 nan 8.230 nan 0.000 0.468 25 G N 1.263 110.066 108.800 0.006 0.000 2.160 25 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.251 25 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.251 25 G C 0.171 175.076 174.900 0.008 0.000 1.008 25 G CA -0.094 45.010 45.100 0.006 0.000 0.724 25 G HN 0.319 nan 8.290 nan 0.000 0.514 26 I N 0.628 121.203 120.570 0.008 0.000 2.371 26 I HA 0.241 4.410 4.170 -0.002 0.000 0.290 26 I C 0.937 177.061 176.117 0.011 0.000 1.028 26 I CA -0.512 60.795 61.300 0.010 0.000 1.345 26 I CB 0.892 38.899 38.000 0.012 0.000 1.407 26 I HN -0.006 nan 8.210 nan 0.000 0.501 27 K N 4.269 124.676 120.400 0.013 0.000 2.382 27 K HA 0.203 4.522 4.320 -0.002 0.000 0.275 27 K C 0.096 176.705 176.600 0.015 0.000 1.009 27 K CA -0.115 56.180 56.287 0.013 0.000 0.970 27 K CB 0.480 32.988 32.500 0.014 0.000 0.934 27 K HN 0.675 nan 8.250 nan 0.000 0.479 28 T N -1.641 112.922 114.554 0.015 0.000 2.823 28 T HA 0.453 4.801 4.350 -0.002 0.000 0.279 28 T C -0.345 174.368 174.700 0.022 0.000 0.998 28 T CA -0.979 61.134 62.100 0.021 0.000 0.994 28 T CB 1.184 70.069 68.868 0.028 0.000 0.960 28 T HN 0.137 nan 8.240 nan 0.000 0.448 29 V N 2.438 122.367 119.914 0.024 0.000 2.350 29 V HA 0.677 4.795 4.120 -0.002 0.000 0.285 29 V C 0.344 176.467 176.094 0.049 0.000 1.014 29 V CA -1.024 61.289 62.300 0.022 0.000 0.831 29 V CB 0.998 32.821 31.823 0.000 0.000 1.000 29 V HN 1.228 nan 8.190 nan 0.000 0.433 30 A N 5.536 128.394 122.820 0.064 0.000 2.294 30 A HA 0.675 4.994 4.320 -0.002 0.000 0.316 30 A C -0.017 177.646 177.584 0.131 0.000 1.359 30 A CA -0.454 51.657 52.037 0.123 0.000 0.956 30 A CB 0.506 19.507 19.000 0.002 0.000 1.155 30 A HN 1.158 nan 8.150 nan 0.000 0.544 31 V N 2.279 122.257 119.914 0.107 0.000 2.498 31 V HA 0.755 4.874 4.120 -0.002 0.000 0.279 31 V C -0.308 175.847 176.094 0.102 0.000 1.048 31 V CA -0.238 62.066 62.300 0.005 0.000 0.967 31 V CB 0.104 31.894 31.823 -0.055 0.000 0.988 31 V HN 1.073 nan 8.190 nan 0.000 0.473 32 H N 1.461 120.492 119.070 -0.065 0.000 3.012 32 H HA 0.776 5.330 4.556 -0.003 0.000 0.367 32 H C -0.145 175.033 175.328 -0.251 0.000 1.211 32 H CA -0.177 55.837 56.048 -0.058 0.000 1.139 32 H CB 1.044 30.826 29.762 0.033 0.000 1.838 32 H HN 0.910 nan 8.280 nan 0.000 0.550 33 S N 0.603 116.182 115.700 -0.201 0.000 2.608 33 S HA 0.082 4.551 4.470 -0.002 0.000 0.261 33 S C 1.249 175.922 174.600 0.121 0.000 1.314 33 S CA -0.103 58.007 58.200 -0.151 0.000 0.992 33 S CB 0.822 63.990 63.200 -0.053 0.000 0.935 33 S HN 1.054 nan 8.310 nan 0.000 0.564 34 S N 0.474 116.197 115.700 0.038 0.000 2.447 34 S HA -0.015 4.453 4.470 -0.002 0.000 0.233 34 S C 1.708 176.377 174.600 0.115 0.000 1.006 34 S CA 0.483 58.732 58.200 0.082 0.000 0.957 34 S CB -0.944 62.260 63.200 0.007 0.000 0.773 34 S HN 1.104 nan 8.310 nan 0.000 0.507 35 A N 1.013 123.914 122.820 0.134 0.000 2.169 35 A HA 0.159 4.478 4.320 -0.002 0.000 0.212 35 A C 1.191 178.922 177.584 0.245 0.000 1.153 35 A CA 0.730 52.884 52.037 0.195 0.000 0.756 35 A CB -0.088 19.061 19.000 0.249 0.000 0.813 35 A HN 0.405 nan 8.150 nan 0.000 0.471 36 D N -0.842 119.705 120.400 0.245 0.000 2.501 36 D HA 0.156 4.795 4.640 -0.002 0.000 0.226 36 D C 1.430 177.725 176.300 -0.008 0.000 1.198 36 D CA -0.072 54.051 54.000 0.205 0.000 0.830 36 D CB 0.077 41.035 40.800 0.263 0.000 1.014 36 D HN 0.361 nan 8.370 nan 0.000 0.496 37 R N 0.313 120.784 120.500 -0.048 0.000 2.127 37 R HA -0.069 4.270 4.340 -0.002 0.000 0.238 37 R C 0.300 176.507 176.300 -0.155 0.000 1.134 37 R CA 0.914 56.860 56.100 -0.256 0.000 0.975 37 R CB 0.166 30.435 30.300 -0.052 0.000 0.865 37 R HN 0.044 nan 8.270 nan 0.000 0.447 38 D N 0.311 120.735 120.400 0.041 0.000 2.388 38 D HA 0.109 4.747 4.640 -0.002 0.000 0.221 38 D C 0.078 176.549 176.300 0.286 0.000 1.133 38 D CA 0.021 54.119 54.000 0.163 0.000 0.831 38 D CB 0.211 41.169 40.800 0.263 0.000 0.962 38 D HN 0.101 nan 8.370 nan 0.000 0.502 39 L N 1.248 122.568 121.223 0.161 0.000 2.490 39 L HA 0.008 4.347 4.340 -0.002 0.000 0.274 39 L C 2.041 178.949 176.870 0.063 0.000 1.201 39 L CA 0.066 54.989 54.840 0.140 0.000 0.869 39 L CB 1.075 43.178 42.059 0.073 0.000 1.123 39 L HN -0.113 nan 8.230 nan 0.000 0.484 40 K N 2.357 122.835 120.400 0.130 0.000 2.044 40 K HA -0.252 4.067 4.320 -0.002 0.000 0.210 40 K C 2.081 178.690 176.600 0.016 0.000 1.049 40 K CA 1.988 58.314 56.287 0.066 0.000 0.927 40 K CB -0.102 32.458 32.500 0.100 0.000 0.713 40 K HN 0.822 nan 8.250 nan 0.000 0.443 41 H N -0.391 118.660 119.070 -0.032 0.000 2.389 41 H HA -0.052 4.502 4.556 -0.003 0.000 0.299 41 H C 1.916 177.220 175.328 -0.040 0.000 1.081 41 H CA 1.337 57.357 56.048 -0.047 0.000 1.345 41 H CB -0.558 29.160 29.762 -0.074 0.000 1.393 41 H HN 0.050 nan 8.280 nan 0.000 0.520 42 V N 2.040 121.465 119.914 -0.816 0.000 2.287 42 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 42 V C 3.113 179.052 176.094 -0.259 0.000 1.053 42 V CA 1.743 63.699 62.300 -0.573 0.000 1.027 42 V CB -0.634 30.867 31.823 -0.537 0.000 0.646 42 V HN 0.309 nan 8.190 nan 0.000 0.447 43 L N -0.957 120.156 121.223 -0.184 0.000 2.275 43 L HA -0.097 4.242 4.340 -0.002 0.000 0.215 43 L C 2.107 178.928 176.870 -0.082 0.000 1.119 43 L CA 1.160 55.932 54.840 -0.113 0.000 0.790 43 L CB -0.383 41.616 42.059 -0.101 0.000 0.919 43 L HN 0.317 nan 8.230 nan 0.000 0.443 44 L N -0.610 120.569 121.223 -0.073 0.000 2.554 44 L HA 0.226 4.564 4.340 -0.002 0.000 0.225 44 L C 1.361 178.215 176.870 -0.026 0.000 1.104 44 L CA -0.474 54.344 54.840 -0.037 0.000 0.866 44 L CB -0.117 41.935 42.059 -0.012 0.000 1.047 44 L HN 0.094 nan 8.230 nan 0.000 0.468 45 A N -0.003 122.792 122.820 -0.042 0.000 2.386 45 A HA 0.039 4.357 4.320 -0.002 0.000 0.248 45 A C 0.716 178.293 177.584 -0.012 0.000 1.082 45 A CA -0.258 51.768 52.037 -0.018 0.000 0.789 45 A CB 0.252 19.235 19.000 -0.027 0.000 1.025 45 A HN 0.149 nan 8.150 nan 0.000 0.490 46 D N 0.376 120.776 120.400 0.000 0.000 2.149 46 D HA -0.017 4.621 4.640 -0.002 0.000 0.201 46 D C 0.246 176.547 176.300 0.002 0.000 0.972 46 D CA 1.418 55.419 54.000 0.001 0.000 0.835 46 D CB 0.286 41.090 40.800 0.006 0.000 0.966 46 D HN 0.736 nan 8.370 nan 0.000 0.476 47 E N -0.629 119.574 120.200 0.005 0.000 2.340 47 E HA 0.375 4.724 4.350 -0.002 0.000 0.273 47 E C -0.778 175.832 176.600 0.016 0.000 0.891 47 E CA -0.537 55.868 56.400 0.008 0.000 0.757 47 E CB 2.545 32.249 29.700 0.007 0.000 1.231 47 E HN -0.049 nan 8.360 nan 0.000 0.439 48 T N -1.626 112.944 114.554 0.027 0.000 2.876 48 T HA 0.658 5.006 4.350 -0.002 0.000 0.289 48 T C -0.732 173.991 174.700 0.037 0.000 1.014 48 T CA -0.714 61.428 62.100 0.071 0.000 0.986 48 T CB 1.237 70.178 68.868 0.122 0.000 1.021 48 T HN 0.130 nan 8.240 nan 0.000 0.458 49 V N 2.161 122.060 119.914 -0.026 0.000 2.482 49 V HA 0.397 4.516 4.120 -0.002 0.000 0.295 49 V C 0.207 176.043 176.094 -0.430 0.000 1.026 49 V CA -1.168 61.044 62.300 -0.147 0.000 0.856 49 V CB 1.411 33.165 31.823 -0.115 0.000 1.001 49 V HN 1.272 nan 8.190 nan 0.000 0.424 50 C N 7.016 126.027 119.300 -0.483 0.000 2.555 50 C HA 0.415 4.873 4.460 -0.002 0.000 0.385 50 C C 1.710 176.478 174.990 -0.370 0.000 1.296 50 C CA -0.286 58.339 59.018 -0.654 0.000 1.757 50 C CB -1.319 26.214 27.740 -0.344 0.000 2.445 50 C HN 0.883 nan 8.230 nan 0.000 0.571 51 I N 4.293 124.630 120.570 -0.388 0.000 3.883 51 I HA 0.506 4.675 4.170 -0.002 0.000 0.326 51 I C 0.880 176.853 176.117 -0.239 0.000 1.283 51 I CA 0.469 61.602 61.300 -0.278 0.000 1.161 51 I CB -0.445 37.384 38.000 -0.284 0.000 1.012 51 I HN 0.755 nan 8.210 nan 0.000 0.421 52 G N 1.413 110.069 108.800 -0.241 0.000 2.341 52 G HA2 0.227 4.186 3.960 -0.002 0.000 0.293 52 G HA3 0.227 4.186 3.960 -0.002 0.000 0.293 52 G C -3.282 171.518 174.900 -0.167 0.000 1.298 52 G CA -0.733 44.257 45.100 -0.183 0.000 0.868 52 G HN -0.109 nan 8.290 nan 0.000 0.540 53 P HA 0.391 nan 4.420 nan 0.000 0.275 53 P C 1.216 178.420 177.300 -0.160 0.000 1.270 53 P CA 0.744 63.766 63.100 -0.130 0.000 0.791 53 P CB 0.720 32.350 31.700 -0.117 0.000 1.089 54 A N 0.122 122.797 122.820 -0.241 0.000 1.883 54 A HA -0.038 4.280 4.320 -0.002 0.000 0.217 54 A C -1.111 176.303 177.584 -0.284 0.000 1.186 54 A CA 1.466 53.280 52.037 -0.372 0.000 0.624 54 A CB -2.629 15.734 19.000 -1.062 0.000 0.822 54 A HN 0.532 nan 8.150 nan 0.000 0.444 55 P HA 0.136 nan 4.420 nan 0.000 0.264 55 P C 0.575 177.908 177.300 0.056 0.000 1.193 55 P CA 0.411 63.462 63.100 -0.081 0.000 0.763 55 P CB 0.857 32.524 31.700 -0.055 0.000 0.810 56 S N 1.940 117.769 115.700 0.214 0.000 2.400 56 S HA -0.139 4.330 4.470 -0.002 0.000 0.232 56 S C 1.866 176.546 174.600 0.133 0.000 1.025 56 S CA 1.010 59.393 58.200 0.305 0.000 0.993 56 S CB -0.659 62.861 63.200 0.534 0.000 0.808 56 S HN 0.405 nan 8.310 nan 0.000 0.478 57 V N 1.288 121.259 119.914 0.094 0.000 2.594 57 V HA -0.077 4.041 4.120 -0.002 0.000 0.253 57 V C 1.731 177.820 176.094 -0.008 0.000 1.069 57 V CA 1.571 63.899 62.300 0.046 0.000 1.082 57 V CB -0.242 31.607 31.823 0.043 0.000 0.680 57 V HN 0.312 nan 8.190 nan 0.000 0.469 58 K N -0.656 119.722 120.400 -0.036 0.000 2.358 58 K HA 0.199 4.518 4.320 -0.002 0.000 0.200 58 K C 1.415 177.929 176.600 -0.144 0.000 1.030 58 K CA 0.812 57.053 56.287 -0.077 0.000 1.097 58 K CB 0.795 33.252 32.500 -0.071 0.000 0.862 58 K HN 0.720 nan 8.250 nan 0.000 0.534 59 S N -1.119 114.467 115.700 -0.190 0.000 3.517 59 S HA 0.049 4.517 4.470 -0.002 0.000 0.173 59 S C 1.487 175.822 174.600 -0.441 0.000 0.785 59 S CA -0.269 57.693 58.200 -0.397 0.000 0.932 59 S CB -0.595 62.246 63.200 -0.599 0.000 1.213 59 S HN 0.076 nan 8.310 nan 0.000 0.772 60 Y N 2.131 122.274 120.300 -0.262 0.000 2.571 60 Y HA 0.419 4.967 4.550 -0.003 0.000 0.294 60 Y C 1.700 177.394 175.900 -0.344 0.000 1.141 60 Y CA 0.280 58.079 58.100 -0.502 0.000 1.308 60 Y CB -0.443 37.289 38.460 -1.215 0.000 1.002 60 Y HN 0.229 nan 8.280 nan 0.000 0.551 61 L N -0.608 120.585 121.223 -0.051 0.000 2.693 61 L HA 0.145 4.484 4.340 -0.002 0.000 0.235 61 L C 0.557 177.372 176.870 -0.093 0.000 1.127 61 L CA -0.132 54.689 54.840 -0.032 0.000 0.914 61 L CB 0.045 42.154 42.059 0.084 0.000 1.193 61 L HN -0.031 nan 8.230 nan 0.000 0.502 62 N N 1.588 120.218 118.700 -0.117 0.000 2.466 62 N HA 0.127 4.866 4.740 -0.002 0.000 0.263 62 N C 1.027 176.485 175.510 -0.086 0.000 1.178 62 N CA 0.204 53.198 53.050 -0.094 0.000 0.983 62 N CB 0.460 38.880 38.487 -0.111 0.000 1.331 62 N HN 0.199 nan 8.380 nan 0.000 0.500 63 I N 4.052 124.593 120.570 -0.048 0.000 2.127 63 I HA -0.201 3.968 4.170 -0.002 0.000 0.241 63 I C -0.668 175.509 176.117 0.100 0.000 1.075 63 I CA 1.060 62.391 61.300 0.053 0.000 1.334 63 I CB -0.953 37.139 38.000 0.154 0.000 1.040 63 I HN 0.397 nan 8.210 nan 0.000 0.405 64 P HA -0.182 nan 4.420 nan 0.000 0.216 64 P C 1.413 178.721 177.300 0.014 0.000 1.150 64 P CA 1.854 64.980 63.100 0.043 0.000 0.837 64 P CB -0.044 31.670 31.700 0.023 0.000 0.786 65 A N -1.007 121.801 122.820 -0.020 0.000 1.930 65 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 65 A C 2.180 179.728 177.584 -0.060 0.000 1.175 65 A CA 1.285 53.288 52.037 -0.056 0.000 0.627 65 A CB -1.495 17.447 19.000 -0.097 0.000 0.815 65 A HN 0.118 nan 8.150 nan 0.000 0.443 66 I N -0.465 120.084 120.570 -0.035 0.000 2.233 66 I HA -0.199 3.970 4.170 -0.002 0.000 0.243 66 I C 2.234 178.337 176.117 -0.022 0.000 1.093 66 I CA 1.097 62.388 61.300 -0.016 0.000 1.380 66 I CB -0.259 37.764 38.000 0.039 0.000 1.067 66 I HN 0.266 nan 8.210 nan 0.000 0.413 67 I N 0.077 120.662 120.570 0.026 0.000 2.226 67 I HA -0.267 3.901 4.170 -0.002 0.000 0.245 67 I C 2.567 178.627 176.117 -0.095 0.000 1.100 67 I CA 1.205 62.470 61.300 -0.059 0.000 1.374 67 I CB -0.303 37.741 38.000 0.073 0.000 1.057 67 I HN 0.139 nan 8.210 nan 0.000 0.413 68 S N 0.722 116.405 115.700 -0.028 0.000 2.382 68 S HA -0.158 4.311 4.470 -0.002 0.000 0.228 68 S C 2.250 176.819 174.600 -0.051 0.000 1.027 68 S CA 1.291 59.481 58.200 -0.017 0.000 0.991 68 S CB -0.321 62.872 63.200 -0.011 0.000 0.823 68 S HN 0.550 nan 8.310 nan 0.000 0.469 69 A N 1.558 124.329 122.820 -0.083 0.000 1.902 69 A HA 0.120 4.439 4.320 -0.002 0.000 0.217 69 A C 2.354 179.867 177.584 -0.119 0.000 1.181 69 A CA 1.648 53.630 52.037 -0.091 0.000 0.623 69 A CB -1.041 17.901 19.000 -0.097 0.000 0.818 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 A N -0.206 122.475 122.820 -0.231 0.000 1.902 70 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 70 A C 1.948 179.403 177.584 -0.215 0.000 1.181 70 A CA 1.636 53.437 52.037 -0.392 0.000 0.623 70 A CB -0.514 17.910 19.000 -0.961 0.000 0.818 70 A HN 0.634 nan 8.150 nan 0.000 0.443 71 E N -0.331 119.818 120.200 -0.084 0.000 2.031 71 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 71 E C 1.959 178.619 176.600 0.101 0.000 0.994 71 E CA 1.619 58.135 56.400 0.193 0.000 0.800 71 E CB -0.442 29.382 29.700 0.206 0.000 0.752 71 E HN 0.868 nan 8.360 nan 0.000 0.447 72 I N -0.282 120.309 120.570 0.035 0.000 2.493 72 I HA -0.150 4.018 4.170 -0.002 0.000 0.254 72 I C 2.318 178.447 176.117 0.020 0.000 1.160 72 I CA 1.692 63.006 61.300 0.023 0.000 1.445 72 I CB -0.663 37.338 38.000 0.002 0.000 1.086 72 I HN -0.051 nan 8.210 nan 0.000 0.433 73 T N -2.214 112.348 114.554 0.012 0.000 3.081 73 T HA 0.395 4.744 4.350 -0.002 0.000 0.255 73 T C 1.660 176.381 174.700 0.035 0.000 1.113 73 T CA 0.292 62.400 62.100 0.013 0.000 1.082 73 T CB -0.365 68.500 68.868 -0.004 0.000 0.939 73 T HN 0.875 nan 8.240 nan 0.000 0.506 74 G N 1.532 110.372 108.800 0.067 0.000 2.160 74 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.244 74 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.244 74 G C 0.236 175.202 174.900 0.110 0.000 1.022 74 G CA -0.092 45.066 45.100 0.098 0.000 0.741 74 G HN 1.130 nan 8.290 nan 0.000 0.508 75 A N -0.774 122.106 122.820 0.099 0.000 2.386 75 A HA 0.731 5.050 4.320 -0.002 0.000 0.248 75 A C 1.676 179.389 177.584 0.216 0.000 1.082 75 A CA 0.669 52.756 52.037 0.084 0.000 0.789 75 A CB 0.925 19.919 19.000 -0.011 0.000 1.025 75 A HN 1.634 nan 8.150 nan 0.000 0.490 76 V N -2.073 117.946 119.914 0.175 0.000 3.621 76 V HA 0.623 4.742 4.120 -0.002 0.000 0.263 76 V C 0.612 176.847 176.094 0.234 0.000 1.272 76 V CA 0.904 63.339 62.300 0.226 0.000 1.080 76 V CB -0.907 30.979 31.823 0.104 0.000 0.816 76 V HN 1.629 nan 8.190 nan 0.000 0.451 77 A N 0.010 122.911 122.820 0.135 0.000 2.587 77 A HA 0.874 5.193 4.320 -0.002 0.000 0.293 77 A C -1.271 176.316 177.584 0.004 0.000 1.087 77 A CA -0.670 51.411 52.037 0.073 0.000 0.692 77 A CB 1.749 20.763 19.000 0.024 0.000 1.291 77 A HN 0.293 nan 8.150 nan 0.000 0.407 78 I N 1.695 122.247 120.570 -0.029 0.000 2.447 78 I HA 0.295 4.464 4.170 -0.002 0.000 0.287 78 I C -0.894 175.153 176.117 -0.118 0.000 1.023 78 I CA -0.494 60.785 61.300 -0.034 0.000 1.083 78 I CB 1.887 39.898 38.000 0.019 0.000 1.245 78 I HN 0.709 nan 8.210 nan 0.000 0.434 79 H N 8.585 127.573 119.070 -0.136 0.000 2.556 79 H HA 0.332 4.887 4.556 -0.002 0.000 0.310 79 H C -2.032 173.216 175.328 -0.134 0.000 1.057 79 H CA -2.211 53.722 56.048 -0.192 0.000 1.264 79 H CB 2.002 31.674 29.762 -0.151 0.000 1.404 79 H HN 0.328 nan 8.280 nan 0.000 0.462 80 P HA 0.078 nan 4.420 nan 0.000 0.245 80 P C 0.852 178.238 177.300 0.144 0.000 1.206 80 P CA 1.014 64.211 63.100 0.161 0.000 0.781 80 P CB 0.820 32.646 31.700 0.210 0.000 0.994 81 G N 0.955 109.884 108.800 0.215 0.000 2.574 81 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.286 81 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.286 81 G C -0.521 174.412 174.900 0.055 0.000 1.212 81 G CA 0.485 45.565 45.100 -0.034 0.000 0.979 81 G HN 0.448 nan 8.290 nan 0.000 0.557 82 Y N -1.117 119.225 120.300 0.070 0.000 2.621 82 Y HA 0.712 5.260 4.550 -0.003 0.000 0.334 82 Y C 1.048 176.961 175.900 0.021 0.000 1.074 82 Y CA -0.472 57.662 58.100 0.057 0.000 1.149 82 Y CB 0.729 39.209 38.460 0.033 0.000 1.302 82 Y HN 2.574 nan 8.280 nan 0.000 0.501 83 G N 1.073 110.036 108.800 0.271 0.000 2.601 83 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.252 83 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.252 83 G C 0.179 175.110 174.900 0.051 0.000 1.294 83 G CA 0.495 45.613 45.100 0.031 0.000 0.912 83 G HN 1.288 nan 8.290 nan 0.000 0.574 84 F N -1.843 118.154 119.950 0.079 0.000 2.766 84 F HA -0.337 4.188 4.527 -0.003 0.000 0.232 84 F C 2.313 178.133 175.800 0.033 0.000 1.449 84 F CA 2.475 60.501 58.000 0.043 0.000 1.899 84 F CB -1.167 37.834 39.000 0.001 0.000 0.502 84 F HN 0.426 nan 8.300 nan 0.000 0.307 85 L N 0.229 121.592 121.223 0.235 0.000 2.728 85 L HA 0.136 4.475 4.340 -0.002 0.000 0.238 85 L C 1.894 178.952 176.870 0.315 0.000 1.143 85 L CA 0.602 55.510 54.840 0.113 0.000 0.937 85 L CB -0.089 41.762 42.059 -0.346 0.000 1.225 85 L HN 0.501 nan 8.230 nan 0.000 0.507 86 S N -0.498 115.391 115.700 0.315 0.000 2.419 86 S HA -0.124 4.345 4.470 -0.002 0.000 0.235 86 S C 1.332 176.149 174.600 0.362 0.000 1.019 86 S CA 0.971 59.397 58.200 0.376 0.000 0.982 86 S CB -0.072 63.287 63.200 0.264 0.000 0.789 86 S HN 0.414 nan 8.310 nan 0.000 0.490 87 E N 1.187 121.533 120.200 0.243 0.000 2.558 87 E HA 0.229 4.577 4.350 -0.002 0.000 0.205 87 E C -0.486 176.190 176.600 0.126 0.000 1.006 87 E CA -0.196 56.305 56.400 0.168 0.000 0.961 87 E CB -0.092 29.677 29.700 0.114 0.000 1.044 87 E HN 0.423 nan 8.360 nan 0.000 0.465 88 N N 1.331 120.130 118.700 0.164 0.000 2.439 88 N HA 0.140 4.879 4.740 -0.002 0.000 0.243 88 N C 0.682 176.224 175.510 0.054 0.000 1.088 88 N CA 0.061 53.188 53.050 0.129 0.000 0.940 88 N CB 1.232 39.823 38.487 0.174 0.000 1.180 88 N HN -0.020 nan 8.380 nan 0.000 0.505 89 A N 4.369 127.187 122.820 -0.004 0.000 1.933 89 A HA -0.157 4.161 4.320 -0.002 0.000 0.218 89 A C 1.856 179.387 177.584 -0.088 0.000 1.175 89 A CA 1.090 53.077 52.037 -0.084 0.000 0.628 89 A CB -0.198 18.772 19.000 -0.050 0.000 0.814 89 A HN 0.656 nan 8.150 nan 0.000 0.444 90 N N -0.881 117.814 118.700 -0.008 0.000 2.166 90 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 90 N C 1.429 176.961 175.510 0.038 0.000 1.019 90 N CA 1.491 54.549 53.050 0.013 0.000 0.856 90 N CB -0.622 37.895 38.487 0.049 0.000 0.993 90 N HN 0.639 nan 8.380 nan 0.000 0.426 91 F N 1.460 121.361 119.950 -0.082 0.000 2.102 91 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 91 F C 2.196 177.891 175.800 -0.175 0.000 1.105 91 F CA 1.385 59.344 58.000 -0.069 0.000 1.239 91 F CB -0.131 38.869 39.000 -0.000 0.000 0.991 91 F HN 0.033 nan 8.300 nan 0.000 0.474 92 A N -0.017 122.432 122.820 -0.619 0.000 1.940 92 A HA -0.269 4.050 4.320 -0.002 0.000 0.219 92 A C 2.125 179.395 177.584 -0.524 0.000 1.176 92 A CA 1.973 53.367 52.037 -1.072 0.000 0.631 92 A CB -1.053 17.120 19.000 -1.379 0.000 0.814 92 A HN 0.614 nan 8.150 nan 0.000 0.446 93 E N -0.495 119.515 120.200 -0.316 0.000 2.031 93 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 93 E C 2.266 178.786 176.600 -0.134 0.000 0.994 93 E CA 1.498 57.793 56.400 -0.175 0.000 0.800 93 E CB -0.162 29.474 29.700 -0.108 0.000 0.752 93 E HN 0.752 nan 8.360 nan 0.000 0.447 94 Q N -0.193 119.535 119.800 -0.120 0.000 2.124 94 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 94 Q C 2.341 178.303 176.000 -0.063 0.000 0.977 94 Q CA 1.463 57.232 55.803 -0.056 0.000 0.850 94 Q CB 0.059 28.806 28.738 0.016 0.000 0.901 94 Q HN 0.223 nan 8.270 nan 0.000 0.429 95 V N 1.463 121.261 119.914 -0.194 0.000 2.255 95 V HA -0.258 3.860 4.120 -0.002 0.000 0.247 95 V C 2.182 178.301 176.094 0.041 0.000 1.051 95 V CA 1.855 64.099 62.300 -0.093 0.000 1.018 95 V CB -0.474 31.194 31.823 -0.257 0.000 0.641 95 V HN 0.344 nan 8.190 nan 0.000 0.445 96 E N -0.193 119.982 120.200 -0.041 0.000 2.106 96 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 96 E C 2.340 178.913 176.600 -0.046 0.000 0.984 96 E CA 0.912 57.294 56.400 -0.030 0.000 0.806 96 E CB -0.345 29.323 29.700 -0.054 0.000 0.750 96 E HN 0.471 nan 8.360 nan 0.000 0.458 97 R N 0.669 121.142 120.500 -0.045 0.000 2.105 97 R HA -0.069 4.270 4.340 -0.002 0.000 0.239 97 R C 2.115 178.389 176.300 -0.043 0.000 1.135 97 R CA 1.414 57.489 56.100 -0.041 0.000 0.967 97 R CB 0.001 30.284 30.300 -0.028 0.000 0.861 97 R HN -0.005 nan 8.270 nan 0.000 0.442 98 S N -1.175 114.520 115.700 -0.007 0.000 2.561 98 S HA 0.077 4.545 4.470 -0.002 0.000 0.225 98 S C 1.030 175.449 174.600 -0.302 0.000 0.977 98 S CA 0.773 58.965 58.200 -0.015 0.000 0.926 98 S CB 0.773 64.115 63.200 0.237 0.000 0.769 98 S HN 0.697 nan 8.310 nan 0.000 0.533 99 G N 0.633 109.264 108.800 -0.282 0.000 2.144 99 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 99 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 99 G C -0.140 174.455 174.900 -0.509 0.000 0.988 99 G CA -0.493 44.365 45.100 -0.403 0.000 0.659 99 G HN 0.403 nan 8.290 nan 0.000 0.522 100 F N 0.243 120.176 119.950 -0.027 0.000 2.470 100 F HA 0.716 5.241 4.527 -0.002 0.000 0.329 100 F C 1.030 176.817 175.800 -0.020 0.000 1.072 100 F CA -1.433 56.554 58.000 -0.022 0.000 0.989 100 F CB 1.037 40.026 39.000 -0.018 0.000 1.193 100 F HN -0.061 nan 8.300 nan 0.000 0.481 101 I N 2.549 123.223 120.570 0.173 0.000 2.416 101 I HA 0.058 4.227 4.170 -0.002 0.000 0.288 101 I C -0.491 175.682 176.117 0.094 0.000 1.051 101 I CA -0.151 61.204 61.300 0.091 0.000 1.375 101 I CB 0.405 38.427 38.000 0.037 0.000 1.407 101 I HN 0.439 nan 8.210 nan 0.000 0.516 102 F N 7.679 127.586 119.950 -0.072 0.000 2.421 102 F HA 0.414 4.939 4.527 -0.003 0.000 0.358 102 F C 0.347 176.073 175.800 -0.123 0.000 1.115 102 F CA -0.515 57.416 58.000 -0.116 0.000 1.160 102 F CB 0.488 39.392 39.000 -0.159 0.000 1.123 102 F HN 0.276 nan 8.300 nan 0.000 0.508 103 I N 7.275 127.459 120.570 -0.642 0.000 2.453 103 I HA 0.351 4.519 4.170 -0.002 0.000 0.300 103 I C 0.673 176.372 176.117 -0.697 0.000 1.159 103 I CA 0.630 61.572 61.300 -0.596 0.000 1.379 103 I CB -0.913 36.682 38.000 -0.676 0.000 1.460 103 I HN 0.807 nan 8.210 nan 0.000 0.601 104 G N 6.633 115.260 108.800 -0.289 0.000 2.323 104 G HA2 0.286 4.244 3.960 -0.002 0.000 0.291 104 G HA3 0.286 4.244 3.960 -0.002 0.000 0.291 104 G C -3.284 171.620 174.900 0.006 0.000 1.278 104 G CA -0.746 44.316 45.100 -0.063 0.000 0.860 104 G HN 0.186 nan 8.290 nan 0.000 0.504 105 P HA 0.357 nan 4.420 nan 0.000 0.279 105 P C -0.509 176.752 177.300 -0.066 0.000 1.282 105 P CA -0.574 62.402 63.100 -0.207 0.000 0.788 105 P CB 0.457 31.919 31.700 -0.397 0.000 1.139 106 K N -0.039 120.298 120.400 -0.105 0.000 2.414 106 K HA 0.114 4.432 4.320 -0.002 0.000 0.272 106 K C 1.466 178.010 176.600 -0.093 0.000 0.993 106 K CA 0.225 56.464 56.287 -0.080 0.000 0.964 106 K CB -0.118 32.340 32.500 -0.069 0.000 0.925 106 K HN 0.475 nan 8.250 nan 0.000 0.487 107 A N 3.386 126.130 122.820 -0.127 0.000 1.940 107 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 107 A C 1.951 179.484 177.584 -0.084 0.000 1.176 107 A CA 1.802 53.749 52.037 -0.150 0.000 0.631 107 A CB -0.346 18.552 19.000 -0.170 0.000 0.814 107 A HN 0.859 nan 8.150 nan 0.000 0.446 108 E N -0.960 119.204 120.200 -0.061 0.000 2.085 108 E HA -0.158 4.190 4.350 -0.002 0.000 0.194 108 E C 2.069 178.659 176.600 -0.018 0.000 0.994 108 E CA 1.746 58.125 56.400 -0.035 0.000 0.801 108 E CB -0.281 29.402 29.700 -0.028 0.000 0.743 108 E HN 0.658 nan 8.360 nan 0.000 0.453 109 T N 1.032 115.578 114.554 -0.014 0.000 2.777 109 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 109 T C 1.967 176.692 174.700 0.043 0.000 1.040 109 T CA 0.789 62.905 62.100 0.026 0.000 1.141 109 T CB -0.135 68.746 68.868 0.022 0.000 0.868 109 T HN 0.112 nan 8.240 nan 0.000 0.444 110 I N 0.689 121.268 120.570 0.015 0.000 2.226 110 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 110 I C 2.831 178.954 176.117 0.010 0.000 1.100 110 I CA 1.237 62.552 61.300 0.025 0.000 1.374 110 I CB -0.349 37.646 38.000 -0.008 0.000 1.057 110 I HN 0.099 nan 8.210 nan 0.000 0.413 111 R N 0.796 121.291 120.500 -0.009 0.000 2.081 111 R HA -0.209 4.129 4.340 -0.002 0.000 0.235 111 R C 2.363 178.660 176.300 -0.005 0.000 1.131 111 R CA 1.494 57.588 56.100 -0.010 0.000 0.960 111 R CB -0.271 30.018 30.300 -0.017 0.000 0.856 111 R HN 0.222 nan 8.270 nan 0.000 0.436 112 L N 0.261 121.484 121.223 0.001 0.000 2.046 112 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 112 L C 1.909 178.779 176.870 0.001 0.000 1.077 112 L CA 1.785 56.625 54.840 0.001 0.000 0.747 112 L CB -0.209 41.855 42.059 0.009 0.000 0.896 112 L HN 0.214 nan 8.230 nan 0.000 0.432 113 M N -0.896 118.711 119.600 0.011 0.000 2.419 113 M HA 0.105 4.583 4.480 -0.002 0.000 0.264 113 M C 2.142 178.438 176.300 -0.007 0.000 1.082 113 M CA 1.115 56.419 55.300 0.007 0.000 1.119 113 M CB -1.914 30.694 32.600 0.013 0.000 1.398 113 M HN 0.392 nan 8.290 nan 0.000 0.453 114 G N -0.352 108.442 108.800 -0.010 0.000 2.572 114 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.216 114 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.216 114 G C 0.292 175.163 174.900 -0.049 0.000 1.133 114 G CA 0.128 45.209 45.100 -0.031 0.000 0.791 114 G HN 0.391 nan 8.290 nan 0.000 0.538 115 D N -0.023 120.356 120.400 -0.034 0.000 2.479 115 D HA 0.302 4.941 4.640 -0.002 0.000 0.218 115 D C 1.266 177.535 176.300 -0.052 0.000 1.131 115 D CA -0.499 53.478 54.000 -0.039 0.000 0.916 115 D CB 1.023 41.807 40.800 -0.027 0.000 1.022 115 D HN -0.194 nan 8.370 nan 0.000 0.515 116 K N 1.769 122.133 120.400 -0.061 0.000 2.152 116 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 116 K C 1.835 178.275 176.600 -0.267 0.000 1.048 116 K CA 0.662 56.887 56.287 -0.102 0.000 0.933 116 K CB -0.249 32.250 32.500 -0.000 0.000 0.721 116 K HN 0.281 nan 8.250 nan 0.000 0.447 117 V N 0.227 119.959 119.914 -0.304 0.000 2.261 117 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 117 V C 2.004 178.001 176.094 -0.161 0.000 1.047 117 V CA 2.115 64.219 62.300 -0.327 0.000 1.015 117 V CB -0.494 31.216 31.823 -0.189 0.000 0.642 117 V HN 0.259 nan 8.190 nan 0.000 0.446 118 S N -0.078 115.567 115.700 -0.092 0.000 2.402 118 S HA -0.106 4.363 4.470 -0.002 0.000 0.229 118 S C 2.175 176.750 174.600 -0.041 0.000 1.021 118 S CA 1.233 59.401 58.200 -0.053 0.000 0.974 118 S CB -0.421 62.759 63.200 -0.033 0.000 0.800 118 S HN 0.636 nan 8.310 nan 0.000 0.484 119 A N 1.710 124.512 122.820 -0.030 0.000 1.858 119 A HA -0.060 4.258 4.320 -0.002 0.000 0.216 119 A C 2.057 179.656 177.584 0.025 0.000 1.190 119 A CA 1.273 53.316 52.037 0.011 0.000 0.617 119 A CB -0.768 18.275 19.000 0.071 0.000 0.827 119 A HN 0.466 nan 8.150 nan 0.000 0.443 120 I N -0.154 120.454 120.570 0.063 0.000 2.208 120 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 120 I C 2.968 179.080 176.117 -0.008 0.000 1.097 120 I CA 1.110 62.462 61.300 0.087 0.000 1.363 120 I CB -0.316 37.703 38.000 0.031 0.000 1.051 120 I HN 0.372 nan 8.210 nan 0.000 0.413 121 A N 0.634 123.433 122.820 -0.035 0.000 1.902 121 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 121 A C 2.531 180.092 177.584 -0.038 0.000 1.181 121 A CA 1.957 53.975 52.037 -0.032 0.000 0.623 121 A CB -0.855 18.125 19.000 -0.034 0.000 0.818 121 A HN 0.444 nan 8.150 nan 0.000 0.443 122 A N -1.085 121.705 122.820 -0.050 0.000 1.898 122 A HA -0.073 4.245 4.320 -0.002 0.000 0.216 122 A C 2.158 179.689 177.584 -0.089 0.000 1.181 122 A CA 1.919 53.923 52.037 -0.056 0.000 0.620 122 A CB -0.429 18.542 19.000 -0.048 0.000 0.819 122 A HN 0.424 nan 8.150 nan 0.000 0.442 123 M N -0.376 119.128 119.600 -0.160 0.000 2.156 123 M HA -0.055 4.424 4.480 -0.002 0.000 0.264 123 M C 2.062 178.281 176.300 -0.136 0.000 1.067 123 M CA 1.719 56.870 55.300 -0.248 0.000 1.131 123 M CB -1.218 30.989 32.600 -0.654 0.000 1.368 123 M HN 0.520 nan 8.290 nan 0.000 0.416 124 K N 0.595 120.951 120.400 -0.073 0.000 2.057 124 K HA -0.202 4.116 4.320 -0.002 0.000 0.207 124 K C 2.148 178.735 176.600 -0.020 0.000 1.049 124 K CA 1.474 57.753 56.287 -0.014 0.000 0.931 124 K CB -0.042 32.469 32.500 0.017 0.000 0.714 124 K HN 0.181 nan 8.250 nan 0.000 0.440 125 K N 0.002 120.384 120.400 -0.029 0.000 2.097 125 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 125 K C 1.762 178.342 176.600 -0.034 0.000 1.049 125 K CA 1.313 57.585 56.287 -0.025 0.000 0.933 125 K CB -0.128 32.358 32.500 -0.023 0.000 0.717 125 K HN 0.218 nan 8.250 nan 0.000 0.442 126 A N -0.127 122.663 122.820 -0.050 0.000 2.168 126 A HA 0.120 4.439 4.320 -0.002 0.000 0.215 126 A C 1.410 178.950 177.584 -0.072 0.000 1.152 126 A CA 1.199 53.201 52.037 -0.059 0.000 0.716 126 A CB -0.303 18.657 19.000 -0.067 0.000 0.794 126 A HN 0.595 nan 8.150 nan 0.000 0.465 127 G N -2.128 106.634 108.800 -0.063 0.000 2.163 127 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.213 127 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.213 127 G C 0.084 174.942 174.900 -0.069 0.000 0.991 127 G CA -0.049 45.014 45.100 -0.063 0.000 0.653 127 G HN 0.731 nan 8.290 nan 0.000 0.518 128 V N 3.262 123.135 119.914 -0.069 0.000 2.508 128 V HA 0.389 4.508 4.120 -0.002 0.000 0.281 128 V C -1.158 174.993 176.094 0.095 0.000 1.041 128 V CA -1.093 61.195 62.300 -0.020 0.000 1.016 128 V CB 1.131 32.898 31.823 -0.092 0.000 0.984 128 V HN 0.267 nan 8.190 nan 0.000 0.478 129 P HA 0.201 nan 4.420 nan 0.000 0.271 129 P C -0.580 176.945 177.300 0.376 0.000 1.226 129 P CA -0.058 63.184 63.100 0.237 0.000 0.765 129 P CB 0.638 32.458 31.700 0.201 0.000 0.835 130 C N 2.487 121.992 119.300 0.343 0.000 2.668 130 C HA 0.443 4.902 4.460 -0.002 0.000 0.355 130 C C 0.480 175.739 174.990 0.448 0.000 1.277 130 C CA -0.662 58.602 59.018 0.410 0.000 1.787 130 C CB 1.873 29.796 27.740 0.304 0.000 2.233 130 C HN 0.357 nan 8.230 nan 0.000 0.495 131 V N 2.860 122.994 119.914 0.367 0.000 2.572 131 V HA 0.158 4.277 4.120 -0.002 0.000 0.291 131 V C -2.060 174.128 176.094 0.158 0.000 1.039 131 V CA -0.678 61.752 62.300 0.216 0.000 1.055 131 V CB -0.004 31.886 31.823 0.112 0.000 0.969 131 V HN 0.759 nan 8.190 nan 0.000 0.482 132 P HA 0.290 nan 4.420 nan 0.000 0.261 132 P C 0.291 177.632 177.300 0.067 0.000 1.183 132 P CA 0.750 63.896 63.100 0.078 0.000 0.761 132 P CB 0.422 32.145 31.700 0.038 0.000 0.785 133 G N 0.698 109.545 108.800 0.079 0.000 2.706 133 G HA2 0.351 4.310 3.960 -0.002 0.000 0.307 133 G HA3 0.351 4.310 3.960 -0.002 0.000 0.307 133 G C 0.691 175.638 174.900 0.077 0.000 1.307 133 G CA -0.073 45.083 45.100 0.093 0.000 0.790 133 G HN 0.303 nan 8.290 nan 0.000 0.503 134 S N -0.657 115.102 115.700 0.099 0.000 2.453 134 S HA 0.036 4.504 4.470 -0.002 0.000 0.231 134 S C 0.500 175.136 174.600 0.060 0.000 1.005 134 S CA 1.311 59.557 58.200 0.076 0.000 0.949 134 S CB -0.183 63.076 63.200 0.098 0.000 0.774 134 S HN 0.640 nan 8.310 nan 0.000 0.510 135 D N 1.810 122.245 120.400 0.058 0.000 2.737 135 D HA -0.024 4.614 4.640 -0.002 0.000 0.238 135 D C 0.389 176.699 176.300 0.016 0.000 1.157 135 D CA 1.520 55.537 54.000 0.027 0.000 0.694 135 D CB -1.651 39.166 40.800 0.030 0.000 1.021 135 D HN 0.958 nan 8.370 nan 0.000 0.420 136 G N -0.567 108.240 108.800 0.013 0.000 2.347 136 G HA2 0.246 4.205 3.960 -0.002 0.000 0.321 136 G HA3 0.246 4.205 3.960 -0.002 0.000 0.321 136 G C -3.195 171.739 174.900 0.057 0.000 1.412 136 G CA -0.867 44.243 45.100 0.017 0.000 0.990 136 G HN 0.015 nan 8.290 nan 0.000 0.637 137 P HA 0.416 nan 4.420 nan 0.000 0.271 137 P C 0.058 177.404 177.300 0.078 0.000 1.218 137 P CA -0.222 62.931 63.100 0.089 0.000 0.780 137 P CB 0.871 32.610 31.700 0.065 0.000 0.901 138 L N 1.861 123.136 121.223 0.087 0.000 2.349 138 L HA 0.406 4.745 4.340 -0.002 0.000 0.275 138 L C 1.559 178.458 176.870 0.047 0.000 1.115 138 L CA -0.191 54.685 54.840 0.061 0.000 0.820 138 L CB 0.504 42.596 42.059 0.055 0.000 1.135 138 L HN 0.496 nan 8.230 nan 0.000 0.445 139 G N 0.917 109.739 108.800 0.037 0.000 2.543 139 G HA2 0.124 4.083 3.960 -0.002 0.000 0.267 139 G HA3 0.124 4.083 3.960 -0.002 0.000 0.267 139 G C 0.120 175.037 174.900 0.027 0.000 1.406 139 G CA -0.299 44.820 45.100 0.031 0.000 1.048 139 G HN 0.657 nan 8.290 nan 0.000 0.548 140 D N -0.678 119.735 120.400 0.023 0.000 2.360 140 D HA 0.048 4.686 4.640 -0.002 0.000 0.210 140 D C 0.027 176.338 176.300 0.018 0.000 1.047 140 D CA 0.083 54.095 54.000 0.020 0.000 0.854 140 D CB 0.442 41.252 40.800 0.018 0.000 0.936 140 D HN 0.207 nan 8.370 nan 0.000 0.514 141 D N 1.338 121.750 120.400 0.019 0.000 2.359 141 D HA -0.002 4.636 4.640 -0.002 0.000 0.250 141 D C 1.226 177.538 176.300 0.020 0.000 1.264 141 D CA -0.165 53.846 54.000 0.018 0.000 0.911 141 D CB 0.745 41.555 40.800 0.017 0.000 1.056 141 D HN -0.201 nan 8.370 nan 0.000 0.499 142 M N 2.283 121.895 119.600 0.020 0.000 2.394 142 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 142 M C 1.065 177.381 176.300 0.025 0.000 1.073 142 M CA 0.706 56.020 55.300 0.023 0.000 1.111 142 M CB -0.253 32.360 32.600 0.022 0.000 1.401 142 M HN 0.392 nan 8.290 nan 0.000 0.448 143 D N 0.376 120.789 120.400 0.021 0.000 2.117 143 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 143 D C 1.916 178.228 176.300 0.020 0.000 0.982 143 D CA 1.086 55.099 54.000 0.021 0.000 0.828 143 D CB -0.024 40.786 40.800 0.017 0.000 0.967 143 D HN 0.386 nan 8.370 nan 0.000 0.464 144 K N 0.527 120.938 120.400 0.019 0.000 2.057 144 K HA -0.058 4.261 4.320 -0.002 0.000 0.206 144 K C 1.848 178.458 176.600 0.016 0.000 1.050 144 K CA 0.626 56.923 56.287 0.017 0.000 0.935 144 K CB 0.050 32.560 32.500 0.017 0.000 0.715 144 K HN 0.007 nan 8.250 nan 0.000 0.439 145 N N 0.982 119.694 118.700 0.021 0.000 2.188 145 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 145 N C 1.685 177.208 175.510 0.021 0.000 1.018 145 N CA 1.052 54.115 53.050 0.022 0.000 0.858 145 N CB -0.099 38.405 38.487 0.029 0.000 0.989 145 N HN 0.177 nan 8.380 nan 0.000 0.426 146 R N 0.588 121.108 120.500 0.034 0.000 2.092 146 R HA 0.055 4.394 4.340 -0.002 0.000 0.231 146 R C 2.124 178.433 176.300 0.014 0.000 1.119 146 R CA 1.140 57.269 56.100 0.049 0.000 0.970 146 R CB -0.209 30.130 30.300 0.064 0.000 0.864 146 R HN 0.177 nan 8.270 nan 0.000 0.440 147 A N 1.055 123.880 122.820 0.008 0.000 1.930 147 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 147 A C 2.090 179.659 177.584 -0.024 0.000 1.175 147 A CA 1.130 53.165 52.037 -0.003 0.000 0.627 147 A CB -0.388 18.615 19.000 0.005 0.000 0.815 147 A HN 0.174 nan 8.150 nan 0.000 0.443 148 I N -0.255 120.300 120.570 -0.024 0.000 2.179 148 I HA -0.263 3.905 4.170 -0.002 0.000 0.242 148 I C 2.944 179.007 176.117 -0.090 0.000 1.088 148 I CA 1.082 62.361 61.300 -0.035 0.000 1.357 148 I CB -0.298 37.696 38.000 -0.011 0.000 1.051 148 I HN 0.342 nan 8.210 nan 0.000 0.409 149 A N 0.473 123.209 122.820 -0.140 0.000 1.933 149 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 149 A C 2.386 179.718 177.584 -0.420 0.000 1.175 149 A CA 1.752 53.581 52.037 -0.346 0.000 0.628 149 A CB -0.479 18.259 19.000 -0.438 0.000 0.814 149 A HN 0.353 nan 8.150 nan 0.000 0.444 150 K N -0.640 119.629 120.400 -0.218 0.000 2.025 150 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 150 K C 2.386 178.930 176.600 -0.093 0.000 1.049 150 K CA 1.074 57.286 56.287 -0.124 0.000 0.933 150 K CB -0.208 32.275 32.500 -0.029 0.000 0.714 150 K HN 0.316 nan 8.250 nan 0.000 0.438 151 R N 1.161 121.618 120.500 -0.072 0.000 2.091 151 R HA -0.115 4.223 4.340 -0.002 0.000 0.238 151 R C 2.125 178.394 176.300 -0.052 0.000 1.136 151 R CA 1.544 57.617 56.100 -0.044 0.000 0.959 151 R CB -0.426 29.859 30.300 -0.026 0.000 0.856 151 R HN 0.306 nan 8.270 nan 0.000 0.437 152 I N -0.395 120.125 120.570 -0.083 0.000 2.233 152 I HA -0.042 4.127 4.170 -0.002 0.000 0.243 152 I C 0.915 176.978 176.117 -0.091 0.000 1.093 152 I CA 1.095 62.348 61.300 -0.078 0.000 1.380 152 I CB -0.307 37.640 38.000 -0.089 0.000 1.067 152 I HN 0.426 nan 8.210 nan 0.000 0.413 153 G N 0.073 108.775 108.800 -0.162 0.000 3.209 153 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.686 153 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.686 153 G C -0.785 174.042 174.900 -0.122 0.000 1.065 153 G CA -0.991 44.037 45.100 -0.120 0.000 0.812 153 G HN 0.025 nan 8.290 nan 0.000 0.573 154 Y N 2.618 122.930 120.300 0.019 0.000 2.397 154 Y HA 0.433 4.982 4.550 -0.002 0.000 0.335 154 Y C -0.686 175.234 175.900 0.034 0.000 1.213 154 Y CA -0.773 57.341 58.100 0.024 0.000 1.391 154 Y CB 0.561 39.029 38.460 0.012 0.000 1.293 154 Y HN 0.528 nan 8.280 nan 0.000 0.557 155 P HA 0.271 nan 4.420 nan 0.000 0.278 155 P C -0.960 176.479 177.300 0.233 0.000 1.238 155 P CA -0.313 62.961 63.100 0.289 0.000 0.794 155 P CB 1.530 33.382 31.700 0.254 0.000 0.955 156 V N 0.525 120.568 119.914 0.214 0.000 3.103 156 V HA 0.682 4.801 4.120 -0.002 0.000 0.318 156 V C -0.396 175.741 176.094 0.073 0.000 1.114 156 V CA -1.180 61.186 62.300 0.111 0.000 1.020 156 V CB 2.052 33.873 31.823 -0.003 0.000 1.085 156 V HN 0.540 nan 8.190 nan 0.000 0.446 157 I N 1.967 122.570 120.570 0.056 0.000 2.498 157 I HA 0.536 4.704 4.170 -0.002 0.000 0.290 157 I C -1.154 174.920 176.117 -0.072 0.000 1.032 157 I CA -0.931 60.358 61.300 -0.017 0.000 1.073 157 I CB 1.650 39.700 38.000 0.083 0.000 1.251 157 I HN 0.575 nan 8.210 nan 0.000 0.426 158 I N 7.190 127.697 120.570 -0.104 0.000 2.342 158 I HA 0.395 4.563 4.170 -0.002 0.000 0.291 158 I C -0.204 175.775 176.117 -0.231 0.000 1.010 158 I CA -0.414 60.795 61.300 -0.150 0.000 1.308 158 I CB 0.900 38.848 38.000 -0.086 0.000 1.400 158 I HN 0.532 nan 8.210 nan 0.000 0.488 159 K N 3.968 124.102 120.400 -0.444 0.000 2.371 159 K HA 0.727 5.046 4.320 -0.002 0.000 0.251 159 K C -0.643 175.710 176.600 -0.411 0.000 0.934 159 K CA -0.748 55.229 56.287 -0.516 0.000 0.798 159 K CB 2.743 34.736 32.500 -0.844 0.000 1.204 159 K HN 0.699 nan 8.250 nan 0.000 0.427 160 A N 1.147 123.887 122.820 -0.133 0.000 2.409 160 A HA 0.116 4.435 4.320 -0.002 0.000 0.262 160 A C 1.166 178.805 177.584 0.091 0.000 1.113 160 A CA -0.100 51.952 52.037 0.026 0.000 0.790 160 A CB 0.969 20.061 19.000 0.153 0.000 1.046 160 A HN 0.779 nan 8.150 nan 0.000 0.496 161 S N 2.170 117.981 115.700 0.186 0.000 2.402 161 S HA -0.063 4.406 4.470 -0.002 0.000 0.229 161 S C 1.703 176.288 174.600 -0.026 0.000 1.021 161 S CA 1.847 60.157 58.200 0.183 0.000 0.974 161 S CB -0.280 63.000 63.200 0.133 0.000 0.800 161 S HN 1.065 nan 8.310 nan 0.000 0.484 162 G N 0.031 108.743 108.800 -0.148 0.000 2.985 162 G HA2 0.420 4.378 3.960 -0.002 0.000 0.209 162 G HA3 0.420 4.378 3.960 -0.002 0.000 0.209 162 G C 0.597 174.899 174.900 -0.996 0.000 1.165 162 G CA 0.282 45.145 45.100 -0.395 0.000 0.776 162 G HN 0.597 nan 8.290 nan 0.000 0.541 163 G N -0.822 107.492 108.800 -0.808 0.000 2.531 163 G HA2 0.623 4.582 3.960 -0.002 0.000 0.253 163 G HA3 0.623 4.582 3.960 -0.002 0.000 0.253 163 G C 0.148 174.847 174.900 -0.335 0.000 1.439 163 G CA -0.046 44.600 45.100 -0.756 0.000 1.056 163 G HN 1.128 nan 8.290 nan 0.000 0.555 164 G N -4.195 104.502 108.800 -0.172 0.000 2.337 164 G HA2 0.495 4.454 3.960 -0.002 0.000 0.310 164 G HA3 0.495 4.454 3.960 -0.002 0.000 0.310 164 G C 0.494 175.353 174.900 -0.068 0.000 1.534 164 G CA 0.467 45.507 45.100 -0.100 0.000 0.982 164 G HN 2.200 nan 8.290 nan 0.000 0.672 165 G N -0.962 107.811 108.800 -0.046 0.000 2.225 165 G HA2 0.350 4.308 3.960 -0.002 0.000 0.267 165 G HA3 0.350 4.308 3.960 -0.002 0.000 0.267 165 G C 2.037 176.890 174.900 -0.079 0.000 1.024 165 G CA 1.437 46.526 45.100 -0.019 0.000 0.784 165 G HN 2.998 nan 8.290 nan 0.000 0.507 166 G N -1.814 106.882 108.800 -0.173 0.000 2.141 166 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.242 166 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.242 166 G C 0.326 174.916 174.900 -0.516 0.000 0.982 166 G CA 0.646 45.420 45.100 -0.543 0.000 0.662 166 G HN 0.941 nan 8.290 nan 0.000 0.527 167 R N 0.167 120.550 120.500 -0.195 0.000 2.254 167 R HA 0.493 4.831 4.340 -0.002 0.000 0.318 167 R C 1.073 177.409 176.300 0.060 0.000 1.031 167 R CA 0.301 56.382 56.100 -0.032 0.000 0.905 167 R CB 1.055 31.435 30.300 0.134 0.000 1.050 167 R HN 1.332 nan 8.270 nan 0.000 0.456 168 G N 3.660 112.492 108.800 0.054 0.000 2.417 168 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.291 168 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.291 168 G C -0.197 174.705 174.900 0.003 0.000 1.094 168 G CA 0.431 45.581 45.100 0.083 0.000 1.146 168 G HN 0.619 nan 8.290 nan 0.000 0.519 169 M N -0.980 118.594 119.600 -0.043 0.000 2.470 169 M HA 0.906 5.385 4.480 -0.002 0.000 0.285 169 M C -0.536 175.729 176.300 -0.059 0.000 1.213 169 M CA -1.290 53.969 55.300 -0.068 0.000 0.901 169 M CB 2.209 34.763 32.600 -0.076 0.000 1.718 169 M HN 0.529 nan 8.290 nan 0.000 0.469 170 R N 0.816 121.269 120.500 -0.080 0.000 2.626 170 R HA 0.776 5.114 4.340 -0.002 0.000 0.274 170 R C -1.839 174.372 176.300 -0.148 0.000 1.031 170 R CA -1.062 54.980 56.100 -0.096 0.000 0.898 170 R CB 1.683 31.940 30.300 -0.072 0.000 1.222 170 R HN 0.543 nan 8.270 nan 0.000 0.455 171 V N 2.449 122.221 119.914 -0.235 0.000 2.614 171 V HA 0.253 4.371 4.120 -0.002 0.000 0.291 171 V C 0.008 175.993 176.094 -0.181 0.000 1.049 171 V CA -0.447 61.641 62.300 -0.353 0.000 1.038 171 V CB 1.359 32.799 31.823 -0.639 0.000 0.980 171 V HN 0.530 nan 8.190 nan 0.000 0.481 172 V N 6.217 126.075 119.914 -0.094 0.000 2.448 172 V HA 0.462 4.580 4.120 -0.002 0.000 0.295 172 V C 0.620 176.743 176.094 0.049 0.000 1.025 172 V CA -0.601 61.697 62.300 -0.003 0.000 0.859 172 V CB 1.524 33.408 31.823 0.102 0.000 0.988 172 V HN 0.844 nan 8.190 nan 0.000 0.431 173 R N 2.501 122.941 120.500 -0.099 0.000 2.437 173 R HA 0.481 4.820 4.340 -0.002 0.000 0.257 173 R C 0.647 176.637 176.300 -0.517 0.000 0.927 173 R CA 0.321 56.331 56.100 -0.150 0.000 1.078 173 R CB 1.387 31.627 30.300 -0.100 0.000 1.161 173 R HN 0.824 nan 8.270 nan 0.000 0.529 174 G N -0.601 107.735 108.800 -0.775 0.000 2.601 174 G HA2 0.063 4.021 3.960 -0.002 0.000 0.291 174 G HA3 0.063 4.021 3.960 -0.002 0.000 0.291 174 G C -0.799 173.689 174.900 -0.687 0.000 1.456 174 G CA -0.578 43.926 45.100 -0.994 0.000 0.804 174 G HN -0.215 nan 8.290 nan 0.000 0.499 175 D N 0.323 120.468 120.400 -0.425 0.000 2.158 175 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 175 D C 2.662 178.928 176.300 -0.056 0.000 0.995 175 D CA 1.742 55.704 54.000 -0.063 0.000 0.846 175 D CB -0.096 40.716 40.800 0.020 0.000 0.941 175 D HN 0.515 nan 8.370 nan 0.000 0.456 176 A N 0.283 123.045 122.820 -0.097 0.000 2.070 176 A HA -0.168 4.150 4.320 -0.002 0.000 0.220 176 A C 1.810 179.361 177.584 -0.055 0.000 1.159 176 A CA 1.407 53.406 52.037 -0.064 0.000 0.656 176 A CB -0.174 18.784 19.000 -0.070 0.000 0.800 176 A HN 0.090 nan 8.150 nan 0.000 0.453 177 E N -1.503 118.653 120.200 -0.072 0.000 2.489 177 E HA 0.172 4.520 4.350 -0.002 0.000 0.204 177 E C 1.483 178.070 176.600 -0.021 0.000 1.006 177 E CA -0.195 56.174 56.400 -0.052 0.000 0.936 177 E CB 0.074 29.730 29.700 -0.073 0.000 1.002 177 E HN 0.424 nan 8.360 nan 0.000 0.488 178 L N 0.887 122.113 121.223 0.005 0.000 2.017 178 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 178 L C 2.035 178.922 176.870 0.029 0.000 1.073 178 L CA 2.091 56.961 54.840 0.051 0.000 0.745 178 L CB -0.779 41.350 42.059 0.117 0.000 0.894 178 L HN 0.148 nan 8.230 nan 0.000 0.432 179 A N -1.133 121.700 122.820 0.020 0.000 1.851 179 A HA -0.323 3.996 4.320 -0.002 0.000 0.216 179 A C 2.337 179.924 177.584 0.005 0.000 1.195 179 A CA 2.086 54.132 52.037 0.014 0.000 0.622 179 A CB -0.881 18.125 19.000 0.010 0.000 0.831 179 A HN 0.639 nan 8.150 nan 0.000 0.444 180 Q N -0.489 119.309 119.800 -0.003 0.000 2.084 180 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 180 Q C 2.287 178.280 176.000 -0.011 0.000 0.978 180 Q CA 1.770 57.568 55.803 -0.009 0.000 0.844 180 Q CB -0.128 28.601 28.738 -0.015 0.000 0.898 180 Q HN 0.626 nan 8.270 nan 0.000 0.426 181 S N 0.430 116.122 115.700 -0.013 0.000 2.382 181 S HA -0.115 4.354 4.470 -0.002 0.000 0.228 181 S C 1.822 176.413 174.600 -0.014 0.000 1.027 181 S CA 1.044 59.233 58.200 -0.018 0.000 0.991 181 S CB -0.166 63.022 63.200 -0.021 0.000 0.823 181 S HN 0.364 nan 8.310 nan 0.000 0.469 182 I N 0.835 121.403 120.570 -0.003 0.000 2.202 182 I HA -0.163 4.006 4.170 -0.002 0.000 0.242 182 I C 2.690 178.808 176.117 0.001 0.000 1.091 182 I CA 1.112 62.412 61.300 -0.000 0.000 1.368 182 I CB -0.408 37.599 38.000 0.011 0.000 1.058 182 I HN 0.295 nan 8.210 nan 0.000 0.410 183 S N 0.700 116.401 115.700 0.001 0.000 2.370 183 S HA -0.212 4.257 4.470 -0.002 0.000 0.226 183 S C 2.147 176.745 174.600 -0.003 0.000 1.033 183 S CA 1.515 59.716 58.200 0.001 0.000 1.011 183 S CB -0.158 63.042 63.200 -0.000 0.000 0.852 183 S HN 0.268 nan 8.310 nan 0.000 0.457 184 M N 0.436 120.031 119.600 -0.009 0.000 2.132 184 M HA -0.077 4.401 4.480 -0.002 0.000 0.263 184 M C 2.349 178.641 176.300 -0.013 0.000 1.065 184 M CA 1.770 57.062 55.300 -0.014 0.000 1.122 184 M CB -0.913 31.675 32.600 -0.019 0.000 1.365 184 M HN 0.339 nan 8.290 nan 0.000 0.411 185 T N -0.142 114.404 114.554 -0.012 0.000 2.746 185 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 185 T C 1.788 176.497 174.700 0.014 0.000 1.039 185 T CA 1.343 63.439 62.100 -0.006 0.000 1.142 185 T CB -0.364 68.492 68.868 -0.020 0.000 0.866 185 T HN 0.368 nan 8.240 nan 0.000 0.444 186 R N 0.908 121.417 120.500 0.015 0.000 2.083 186 R HA -0.076 4.263 4.340 -0.002 0.000 0.237 186 R C 2.648 178.960 176.300 0.020 0.000 1.137 186 R CA 1.520 57.636 56.100 0.028 0.000 0.951 186 R CB -0.483 29.831 30.300 0.023 0.000 0.851 186 R HN 0.391 nan 8.270 nan 0.000 0.434 187 A N 0.854 123.676 122.820 0.002 0.000 1.902 187 A HA -0.181 4.137 4.320 -0.002 0.000 0.217 187 A C 1.906 179.470 177.584 -0.032 0.000 1.181 187 A CA 1.629 53.659 52.037 -0.012 0.000 0.623 187 A CB -0.422 18.569 19.000 -0.015 0.000 0.818 187 A HN 0.503 nan 8.150 nan 0.000 0.443 188 E N -0.300 119.877 120.200 -0.038 0.000 2.110 188 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 188 E C 2.281 178.800 176.600 -0.136 0.000 0.988 188 E CA 0.917 57.269 56.400 -0.081 0.000 0.804 188 E CB -0.265 29.398 29.700 -0.060 0.000 0.745 188 E HN 0.624 nan 8.360 nan 0.000 0.458 189 A N 1.585 124.391 122.820 -0.024 0.000 1.930 189 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 189 A C 2.051 179.654 177.584 0.032 0.000 1.175 189 A CA 1.441 53.533 52.037 0.091 0.000 0.627 189 A CB -0.308 18.844 19.000 0.254 0.000 0.815 189 A HN 0.052 nan 8.150 nan 0.000 0.443 190 K N -0.277 120.130 120.400 0.013 0.000 2.057 190 K HA -0.073 4.245 4.320 -0.002 0.000 0.207 190 K C 2.103 178.674 176.600 -0.047 0.000 1.049 190 K CA 1.200 57.491 56.287 0.007 0.000 0.931 190 K CB -0.292 32.213 32.500 0.009 0.000 0.714 190 K HN 0.363 nan 8.250 nan 0.000 0.440 191 A N 0.541 123.303 122.820 -0.096 0.000 1.968 191 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 191 A C 2.147 179.614 177.584 -0.196 0.000 1.169 191 A CA 1.661 53.627 52.037 -0.118 0.000 0.638 191 A CB -0.412 18.524 19.000 -0.108 0.000 0.812 191 A HN 0.462 nan 8.150 nan 0.000 0.446 192 A N -1.762 120.825 122.820 -0.388 0.000 1.956 192 A HA 0.400 4.718 4.320 -0.002 0.000 0.212 192 A C 1.446 178.678 177.584 -0.587 0.000 1.188 192 A CA 0.878 52.523 52.037 -0.652 0.000 0.675 192 A CB -0.182 18.123 19.000 -1.158 0.000 0.845 192 A HN 0.501 nan 8.150 nan 0.000 0.455 193 F N -1.308 118.649 119.950 0.012 0.000 2.746 193 F HA 0.259 4.786 4.527 0.000 0.000 0.320 193 F C 1.120 176.931 175.800 0.018 0.000 1.097 193 F CA 0.302 58.312 58.000 0.017 0.000 1.195 193 F CB 0.358 39.369 39.000 0.019 0.000 1.056 193 F HN -0.008 nan 8.300 nan 0.000 0.562 194 S N 1.671 117.439 115.700 0.113 0.000 3.533 194 S HA -0.270 4.199 4.470 -0.002 0.000 0.347 194 S C -0.317 174.347 174.600 0.107 0.000 1.101 194 S CA 0.930 59.180 58.200 0.084 0.000 1.009 194 S CB -1.477 61.762 63.200 0.065 0.000 0.916 194 S HN 0.581 nan 8.310 nan 0.000 0.496 195 N N 0.984 119.776 118.700 0.153 0.000 2.571 195 N HA 0.296 5.035 4.740 -0.002 0.000 0.286 195 N C -0.396 175.204 175.510 0.150 0.000 1.138 195 N CA -0.475 52.658 53.050 0.138 0.000 0.859 195 N CB 1.289 39.861 38.487 0.140 0.000 1.414 195 N HN 0.123 nan 8.380 nan 0.000 0.529 196 D N 2.882 123.342 120.400 0.100 0.000 2.328 196 D HA 0.022 4.660 4.640 -0.002 0.000 0.221 196 D C 0.514 176.865 176.300 0.086 0.000 1.072 196 D CA -0.130 53.923 54.000 0.088 0.000 0.850 196 D CB -0.145 40.688 40.800 0.056 0.000 0.922 196 D HN 0.518 nan 8.370 nan 0.000 0.516 197 M N 1.884 121.540 119.600 0.093 0.000 2.246 197 M HA 0.164 4.643 4.480 -0.002 0.000 0.350 197 M C -0.635 175.738 176.300 0.121 0.000 1.406 197 M CA -0.155 55.202 55.300 0.095 0.000 1.089 197 M CB 0.662 33.314 32.600 0.087 0.000 1.782 197 M HN -0.026 nan 8.290 nan 0.000 0.457 198 V N 3.853 123.836 119.914 0.115 0.000 3.001 198 V HA 0.808 4.927 4.120 -0.002 0.000 0.314 198 V C -1.269 174.931 176.094 0.176 0.000 1.099 198 V CA -0.835 61.526 62.300 0.101 0.000 0.989 198 V CB 1.553 33.389 31.823 0.022 0.000 1.040 198 V HN 0.922 nan 8.190 nan 0.000 0.434 199 Y N 0.843 121.155 120.300 0.020 0.000 2.669 199 Y HA 0.874 5.424 4.550 -0.002 0.000 0.335 199 Y C -0.672 175.241 175.900 0.021 0.000 1.116 199 Y CA -1.776 56.336 58.100 0.020 0.000 1.081 199 Y CB 2.134 40.607 38.460 0.021 0.000 1.297 199 Y HN 0.857 nan 8.280 nan 0.000 0.484 200 M N 1.374 121.067 119.600 0.155 0.000 2.465 200 M HA 0.507 4.985 4.480 -0.002 0.000 0.316 200 M C -1.805 174.575 176.300 0.132 0.000 1.121 200 M CA -0.244 55.086 55.300 0.051 0.000 0.934 200 M CB 2.355 34.976 32.600 0.035 0.000 1.692 200 M HN 0.964 nan 8.290 nan 0.000 0.444 201 E N 1.807 122.052 120.200 0.075 0.000 2.367 201 E HA 0.305 4.654 4.350 -0.002 0.000 0.273 201 E C -1.618 175.018 176.600 0.060 0.000 0.903 201 E CA -1.052 55.408 56.400 0.099 0.000 0.764 201 E CB 2.493 32.274 29.700 0.135 0.000 1.252 201 E HN 0.462 nan 8.360 nan 0.000 0.446 202 K N 1.677 122.095 120.400 0.030 0.000 2.472 202 K HA -0.051 4.268 4.320 -0.002 0.000 0.280 202 K C -1.236 175.392 176.600 0.047 0.000 1.028 202 K CA 0.233 56.525 56.287 0.009 0.000 1.045 202 K CB 0.044 32.510 32.500 -0.056 0.000 0.902 202 K HN 0.375 nan 8.250 nan 0.000 0.478 203 Y N 5.988 126.268 120.300 -0.032 0.000 2.436 203 Y HA 0.214 4.763 4.550 -0.002 0.000 0.343 203 Y C -0.661 175.221 175.900 -0.030 0.000 1.008 203 Y CA -0.553 57.536 58.100 -0.017 0.000 1.241 203 Y CB 0.357 38.825 38.460 0.012 0.000 1.153 203 Y HN 0.451 nan 8.280 nan 0.000 0.521 204 L N 7.116 128.008 121.223 -0.552 0.000 2.281 204 L HA 0.192 4.531 4.340 -0.002 0.000 0.285 204 L C 1.166 177.624 176.870 -0.687 0.000 1.074 204 L CA -0.401 54.151 54.840 -0.480 0.000 0.817 204 L CB 1.147 43.007 42.059 -0.331 0.000 1.168 204 L HN 0.692 nan 8.230 nan 0.000 0.434 205 E N 2.314 122.292 120.200 -0.369 0.000 2.046 205 E HA -0.093 4.256 4.350 -0.002 0.000 0.190 205 E C 0.131 176.728 176.600 -0.004 0.000 0.982 205 E CA 1.288 57.571 56.400 -0.196 0.000 0.800 205 E CB 0.163 29.841 29.700 -0.037 0.000 0.756 205 E HN 0.642 nan 8.360 nan 0.000 0.449 206 N N 0.856 119.555 118.700 -0.001 0.000 2.703 206 N HA 0.147 4.886 4.740 -0.002 0.000 0.283 206 N C -2.687 172.832 175.510 0.015 0.000 1.851 206 N CA -0.712 52.396 53.050 0.097 0.000 0.826 206 N CB 1.662 40.210 38.487 0.103 0.000 1.239 206 N HN 0.049 nan 8.380 nan 0.000 0.495 207 P HA 0.312 nan 4.420 nan 0.000 0.280 207 P C -0.581 176.745 177.300 0.042 0.000 1.272 207 P CA -0.434 62.663 63.100 -0.004 0.000 0.819 207 P CB 1.501 33.195 31.700 -0.010 0.000 1.122 208 R N -0.633 119.951 120.500 0.140 0.000 2.540 208 R HA 0.344 4.682 4.340 -0.002 0.000 0.287 208 R C 0.360 176.829 176.300 0.282 0.000 0.980 208 R CA -0.572 55.647 56.100 0.198 0.000 0.966 208 R CB 0.697 31.152 30.300 0.259 0.000 1.106 208 R HN 0.609 nan 8.270 nan 0.000 0.480 209 H N 2.336 121.481 119.070 0.124 0.000 2.741 209 H HA 0.280 4.834 4.556 -0.002 0.000 0.282 209 H C -1.116 174.314 175.328 0.170 0.000 1.122 209 H CA -0.569 55.563 56.048 0.140 0.000 1.293 209 H CB 0.571 30.382 29.762 0.081 0.000 1.415 209 H HN 0.127 nan 8.280 nan 0.000 0.472 210 V N 6.617 126.690 119.914 0.265 0.000 2.444 210 V HA 0.167 4.286 4.120 -0.002 0.000 0.294 210 V C -0.423 175.825 176.094 0.257 0.000 1.022 210 V CA -0.726 61.693 62.300 0.198 0.000 0.850 210 V CB 1.665 33.638 31.823 0.249 0.000 0.992 210 V HN 0.820 nan 8.190 nan 0.000 0.426 211 E N 5.452 125.722 120.200 0.116 0.000 2.238 211 E HA 0.658 5.006 4.350 -0.002 0.000 0.267 211 E C -1.471 175.234 176.600 0.176 0.000 0.887 211 E CA -0.973 55.533 56.400 0.176 0.000 0.769 211 E CB 2.597 32.304 29.700 0.010 0.000 1.187 211 E HN 0.359 nan 8.360 nan 0.000 0.416 212 I N 2.321 123.054 120.570 0.273 0.000 2.336 212 I HA 0.151 4.320 4.170 -0.002 0.000 0.292 212 I C -0.040 176.207 176.117 0.217 0.000 0.991 212 I CA -0.666 60.748 61.300 0.190 0.000 1.227 212 I CB 1.117 39.197 38.000 0.133 0.000 1.366 212 I HN 0.711 nan 8.210 nan 0.000 0.466 213 Q N 6.239 126.133 119.800 0.156 0.000 2.286 213 Q HA 0.481 4.820 4.340 -0.002 0.000 0.257 213 Q C -0.875 175.227 176.000 0.169 0.000 0.941 213 Q CA -0.270 55.625 55.803 0.153 0.000 0.912 213 Q CB 1.235 30.041 28.738 0.113 0.000 1.192 213 Q HN 0.536 nan 8.270 nan 0.000 0.410 214 V N 1.952 121.976 119.914 0.184 0.000 2.960 214 V HA 0.765 4.883 4.120 -0.002 0.000 0.315 214 V C -0.961 175.228 176.094 0.159 0.000 1.087 214 V CA -1.027 61.378 62.300 0.175 0.000 0.982 214 V CB 1.928 33.883 31.823 0.220 0.000 1.039 214 V HN 0.758 nan 8.190 nan 0.000 0.437 215 L N 2.433 123.740 121.223 0.140 0.000 2.431 215 L HA 0.938 5.276 4.340 -0.002 0.000 0.266 215 L C -0.238 176.719 176.870 0.146 0.000 0.978 215 L CA -0.654 54.269 54.840 0.138 0.000 0.822 215 L CB 2.133 44.237 42.059 0.074 0.000 1.310 215 L HN 1.086 nan 8.230 nan 0.000 0.409 216 A N 1.617 124.543 122.820 0.176 0.000 2.422 216 A HA 0.721 5.039 4.320 -0.002 0.000 0.302 216 A C -1.409 176.218 177.584 0.071 0.000 1.041 216 A CA -0.638 51.486 52.037 0.144 0.000 0.708 216 A CB 1.584 20.731 19.000 0.245 0.000 1.257 216 A HN 0.723 nan 8.150 nan 0.000 0.414 217 D N 0.682 121.106 120.400 0.040 0.000 2.564 217 D HA 0.522 5.161 4.640 -0.002 0.000 0.273 217 D C 1.018 177.319 176.300 0.002 0.000 1.192 217 D CA 0.128 54.134 54.000 0.011 0.000 1.080 217 D CB 0.491 41.294 40.800 0.005 0.000 1.160 217 D HN 0.437 nan 8.370 nan 0.000 0.607 218 G N -1.698 107.097 108.800 -0.009 0.000 3.042 218 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.212 218 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.212 218 G C 0.805 175.701 174.900 -0.006 0.000 1.166 218 G CA 0.010 45.103 45.100 -0.012 0.000 0.767 218 G HN 0.287 nan 8.290 nan 0.000 0.546 219 Q N -0.606 119.193 119.800 -0.002 0.000 2.319 219 Q HA 0.348 4.687 4.340 -0.002 0.000 0.202 219 Q C 1.663 177.664 176.000 0.003 0.000 0.896 219 Q CA 0.632 56.434 55.803 -0.001 0.000 0.942 219 Q CB 0.715 29.451 28.738 -0.003 0.000 1.083 219 Q HN 0.398 nan 8.270 nan 0.000 0.510 220 G N 0.042 108.847 108.800 0.009 0.000 2.176 220 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.232 220 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.232 220 G C -0.226 174.685 174.900 0.018 0.000 0.986 220 G CA -0.346 44.763 45.100 0.014 0.000 0.643 220 G HN 0.254 nan 8.290 nan 0.000 0.522 221 N N 1.131 119.841 118.700 0.017 0.000 2.472 221 N HA 0.614 5.353 4.740 -0.002 0.000 0.277 221 N C -0.009 175.521 175.510 0.034 0.000 1.081 221 N CA 0.822 53.881 53.050 0.016 0.000 0.973 221 N CB 1.677 40.166 38.487 0.004 0.000 1.105 221 N HN 0.905 nan 8.380 nan 0.000 0.470 222 A N 2.632 125.474 122.820 0.036 0.000 2.402 222 A HA 0.629 4.947 4.320 -0.002 0.000 0.291 222 A C -0.272 177.338 177.584 0.043 0.000 1.051 222 A CA -0.787 51.286 52.037 0.061 0.000 0.716 222 A CB 0.625 19.674 19.000 0.082 0.000 1.223 222 A HN 0.696 nan 8.150 nan 0.000 0.425 223 I N -0.261 120.332 120.570 0.038 0.000 2.740 223 I HA 0.878 5.047 4.170 -0.002 0.000 0.303 223 I C -0.791 175.353 176.117 0.044 0.000 1.044 223 I CA -1.240 60.052 61.300 -0.013 0.000 1.064 223 I CB 2.032 39.975 38.000 -0.095 0.000 1.249 223 I HN 0.705 nan 8.210 nan 0.000 0.433 224 Y N 2.856 123.125 120.300 -0.051 0.000 2.387 224 Y HA 0.791 5.339 4.550 -0.002 0.000 0.336 224 Y C -1.130 174.744 175.900 -0.043 0.000 1.067 224 Y CA -1.503 56.565 58.100 -0.054 0.000 1.114 224 Y CB 1.388 39.784 38.460 -0.106 0.000 1.208 224 Y HN 0.496 nan 8.280 nan 0.000 0.458 225 L N 4.819 126.087 121.223 0.074 0.000 2.784 225 L HA 0.667 5.006 4.340 -0.002 0.000 0.241 225 L C 0.515 177.426 176.870 0.069 0.000 1.352 225 L CA 0.213 55.054 54.840 0.003 0.000 0.911 225 L CB -0.086 41.979 42.059 0.010 0.000 1.227 225 L HN 1.163 nan 8.230 nan 0.000 0.501 226 A N 0.613 123.521 122.820 0.146 0.000 6.082 226 A HA -0.131 4.188 4.320 -0.002 0.000 0.269 226 A C 0.277 177.903 177.584 0.070 0.000 2.078 226 A CA 1.183 53.291 52.037 0.117 0.000 0.711 226 A CB -0.591 18.440 19.000 0.052 0.000 1.114 226 A HN 0.599 nan 8.150 nan 0.000 0.371 227 E N 0.452 120.666 120.200 0.023 0.000 2.378 227 E HA 0.800 5.149 4.350 -0.002 0.000 0.265 227 E C -0.656 175.945 176.600 0.001 0.000 0.932 227 E CA -0.902 55.505 56.400 0.012 0.000 0.795 227 E CB 1.311 31.001 29.700 -0.017 0.000 1.296 227 E HN 0.775 nan 8.360 nan 0.000 0.438 228 R N 0.485 120.990 120.500 0.008 0.000 2.621 228 R HA 0.329 4.668 4.340 -0.002 0.000 0.292 228 R C -1.066 175.231 176.300 -0.005 0.000 0.969 228 R CA -0.874 55.221 56.100 -0.008 0.000 0.887 228 R CB 1.560 31.857 30.300 -0.006 0.000 1.180 228 R HN 0.506 nan 8.270 nan 0.000 0.450 229 D N 1.809 122.214 120.400 0.008 0.000 2.317 229 D HA 0.161 4.800 4.640 -0.002 0.000 0.234 229 D C -0.249 176.081 176.300 0.050 0.000 1.112 229 D CA -0.342 53.680 54.000 0.037 0.000 0.840 229 D CB 1.122 41.956 40.800 0.057 0.000 1.078 229 D HN 0.539 nan 8.370 nan 0.000 0.486 230 C N 2.684 122.005 119.300 0.036 0.000 2.863 230 C HA 0.173 4.631 4.460 -0.002 0.000 0.284 230 C C 2.027 177.103 174.990 0.144 0.000 1.426 230 C CA -0.405 58.646 59.018 0.055 0.000 1.782 230 C CB -1.081 26.634 27.740 -0.042 0.000 2.554 230 C HN 0.558 nan 8.230 nan 0.000 0.566 231 S N 1.151 116.943 115.700 0.153 0.000 2.423 231 S HA -0.084 4.384 4.470 -0.002 0.000 0.231 231 S C 0.955 175.626 174.600 0.119 0.000 1.014 231 S CA 0.826 59.114 58.200 0.148 0.000 0.965 231 S CB -0.231 63.052 63.200 0.138 0.000 0.785 231 S HN 0.621 nan 8.310 nan 0.000 0.495 232 M N 3.277 122.958 119.600 0.134 0.000 2.685 232 M HA 0.164 4.642 4.480 -0.002 0.000 0.316 232 M C -0.448 175.892 176.300 0.067 0.000 1.523 232 M CA -0.139 55.233 55.300 0.120 0.000 1.472 232 M CB -0.857 31.817 32.600 0.123 0.000 1.525 232 M HN 0.247 nan 8.290 nan 0.000 0.471 233 Q N 2.405 122.229 119.800 0.039 0.000 2.511 233 Q HA 0.686 5.025 4.340 -0.002 0.000 0.289 233 Q C -1.313 174.656 176.000 -0.052 0.000 1.021 233 Q CA -0.981 54.821 55.803 -0.001 0.000 0.785 233 Q CB 1.386 30.127 28.738 0.005 0.000 1.472 233 Q HN 0.564 nan 8.270 nan 0.000 0.411 234 R N 0.794 121.242 120.500 -0.087 0.000 2.502 234 R HA 0.478 4.817 4.340 -0.002 0.000 0.298 234 R C -0.886 175.328 176.300 -0.144 0.000 1.018 234 R CA -0.457 55.553 56.100 -0.149 0.000 0.899 234 R CB 0.809 30.966 30.300 -0.238 0.000 1.181 234 R HN 0.835 nan 8.270 nan 0.000 0.444 235 R N 4.543 124.942 120.500 -0.169 0.000 3.333 235 R HA -0.192 4.146 4.340 -0.002 0.000 0.256 235 R C -0.630 175.654 176.300 -0.027 0.000 1.010 235 R CA 1.098 57.119 56.100 -0.131 0.000 0.680 235 R CB -1.877 28.388 30.300 -0.058 0.000 1.102 235 R HN 0.964 nan 8.270 nan 0.000 0.440 236 H N -3.507 115.551 119.070 -0.019 0.000 2.992 236 H HA -0.169 4.385 4.556 -0.003 0.000 0.266 236 H C -0.090 175.234 175.328 -0.006 0.000 1.200 236 H CA 1.517 57.557 56.048 -0.014 0.000 1.135 236 H CB -0.918 28.840 29.762 -0.008 0.000 1.282 236 H HN 0.548 nan 8.280 nan 0.000 0.351 237 Q N 1.223 121.050 119.800 0.045 0.000 2.339 237 Q HA 0.362 4.700 4.340 -0.002 0.000 0.268 237 Q C -0.470 175.540 176.000 0.017 0.000 1.027 237 Q CA -0.577 55.245 55.803 0.031 0.000 0.759 237 Q CB 1.115 29.864 28.738 0.018 0.000 1.244 237 Q HN 0.162 nan 8.270 nan 0.000 0.464 238 K N 1.615 122.034 120.400 0.031 0.000 2.436 238 K HA 0.072 4.391 4.320 -0.002 0.000 0.275 238 K C 0.019 176.631 176.600 0.020 0.000 0.999 238 K CA -0.010 56.297 56.287 0.033 0.000 0.980 238 K CB 0.905 33.425 32.500 0.033 0.000 0.919 238 K HN 0.416 nan 8.250 nan 0.000 0.484 239 V N 1.862 121.790 119.914 0.024 0.000 2.996 239 V HA 0.037 4.156 4.120 -0.002 0.000 0.235 239 V C -0.035 176.070 176.094 0.019 0.000 1.205 239 V CA 0.160 62.473 62.300 0.021 0.000 1.225 239 V CB 1.150 32.981 31.823 0.014 0.000 0.995 239 V HN 0.446 nan 8.190 nan 0.000 0.484 240 V N 1.270 121.198 119.914 0.023 0.000 2.656 240 V HA 0.601 4.720 4.120 -0.002 0.000 0.307 240 V C -1.119 175.019 176.094 0.074 0.000 1.051 240 V CA -0.550 61.770 62.300 0.034 0.000 0.893 240 V CB 1.940 33.753 31.823 -0.017 0.000 0.999 240 V HN 0.473 nan 8.190 nan 0.000 0.426 241 E N 2.708 122.953 120.200 0.075 0.000 2.277 241 E HA 0.736 5.085 4.350 -0.002 0.000 0.266 241 E C -0.964 175.694 176.600 0.097 0.000 0.901 241 E CA -0.823 55.621 56.400 0.074 0.000 0.782 241 E CB 2.387 32.104 29.700 0.028 0.000 1.228 241 E HN 0.863 nan 8.360 nan 0.000 0.424 242 E N 0.183 120.435 120.200 0.087 0.000 2.408 242 E HA 0.850 5.199 4.350 -0.002 0.000 0.275 242 E C -1.525 175.042 176.600 -0.054 0.000 0.935 242 E CA -1.534 54.904 56.400 0.064 0.000 0.775 242 E CB 1.939 31.764 29.700 0.208 0.000 1.277 242 E HN 0.431 nan 8.360 nan 0.000 0.455 243 A N 2.094 124.783 122.820 -0.218 0.000 2.455 243 A HA 0.669 4.987 4.320 -0.002 0.000 0.300 243 A C -2.759 174.479 177.584 -0.577 0.000 1.040 243 A CA -1.563 50.315 52.037 -0.264 0.000 0.697 243 A CB 1.559 20.490 19.000 -0.116 0.000 1.265 243 A HN 0.531 nan 8.150 nan 0.000 0.407 244 P HA 0.404 nan 4.420 nan 0.000 0.277 244 P C -0.048 177.190 177.300 -0.103 0.000 1.276 244 P CA -0.122 62.879 63.100 -0.165 0.000 0.788 244 P CB 0.742 32.403 31.700 -0.065 0.000 1.114 245 A N 0.890 123.682 122.820 -0.047 0.000 2.409 245 A HA 0.440 4.758 4.320 -0.002 0.000 0.267 245 A C -2.140 175.437 177.584 -0.012 0.000 1.127 245 A CA -1.433 50.589 52.037 -0.026 0.000 0.795 245 A CB -1.338 17.614 19.000 -0.081 0.000 1.061 245 A HN 0.354 nan 8.150 nan 0.000 0.502 246 P HA 0.244 nan 4.420 nan 0.000 0.265 246 P C 1.131 178.405 177.300 -0.042 0.000 1.193 246 P CA 1.788 64.878 63.100 -0.016 0.000 0.765 246 P CB 0.723 32.384 31.700 -0.065 0.000 0.823 247 G N 2.761 111.536 108.800 -0.042 0.000 2.225 247 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.254 247 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.254 247 G C 0.196 175.079 174.900 -0.029 0.000 0.988 247 G CA -0.463 44.624 45.100 -0.022 0.000 0.625 247 G HN 0.486 nan 8.290 nan 0.000 0.527 248 I N 3.381 123.905 120.570 -0.078 0.000 2.436 248 I HA 0.247 4.416 4.170 -0.002 0.000 0.289 248 I C 1.481 177.586 176.117 -0.021 0.000 1.083 248 I CA 0.529 61.775 61.300 -0.089 0.000 1.372 248 I CB -0.011 37.908 38.000 -0.133 0.000 1.408 248 I HN 0.364 nan 8.210 nan 0.000 0.516 249 T N 4.718 119.274 114.554 0.003 0.000 2.882 249 T HA 0.268 4.616 4.350 -0.002 0.000 0.287 249 T C -1.705 173.011 174.700 0.027 0.000 1.014 249 T CA -1.543 60.566 62.100 0.015 0.000 1.049 249 T CB 1.089 69.969 68.868 0.019 0.000 1.001 249 T HN 0.306 nan 8.240 nan 0.000 0.525 250 P HA -0.086 nan 4.420 nan 0.000 0.217 250 P C 1.143 178.475 177.300 0.053 0.000 1.148 250 P CA 1.047 64.176 63.100 0.048 0.000 0.828 250 P CB 0.048 31.777 31.700 0.047 0.000 0.783 251 E N -0.637 119.589 120.200 0.044 0.000 2.047 251 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 251 E C 2.048 178.688 176.600 0.067 0.000 0.987 251 E CA 0.903 57.333 56.400 0.050 0.000 0.799 251 E CB -1.035 28.684 29.700 0.031 0.000 0.752 251 E HN 0.194 nan 8.360 nan 0.000 0.449 252 L N 0.458 121.720 121.223 0.065 0.000 2.046 252 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 252 L C 2.709 179.625 176.870 0.077 0.000 1.077 252 L CA 1.244 56.156 54.840 0.120 0.000 0.747 252 L CB -0.262 41.898 42.059 0.168 0.000 0.896 252 L HN 0.098 nan 8.230 nan 0.000 0.432 253 R N 0.261 120.773 120.500 0.019 0.000 2.083 253 R HA -0.245 4.094 4.340 -0.002 0.000 0.237 253 R C 2.447 178.653 176.300 -0.156 0.000 1.137 253 R CA 1.893 57.955 56.100 -0.062 0.000 0.951 253 R CB -0.196 30.119 30.300 0.025 0.000 0.851 253 R HN 0.166 nan 8.270 nan 0.000 0.434 254 R N -0.783 119.696 120.500 -0.035 0.000 2.083 254 R HA -0.232 4.106 4.340 -0.002 0.000 0.237 254 R C 2.233 178.420 176.300 -0.189 0.000 1.137 254 R CA 2.078 58.146 56.100 -0.053 0.000 0.951 254 R CB -0.625 29.712 30.300 0.061 0.000 0.851 254 R HN 0.367 nan 8.270 nan 0.000 0.434 255 Y N 0.335 120.514 120.300 -0.202 0.000 2.070 255 Y HA -0.266 4.283 4.550 -0.002 0.000 0.280 255 Y C 2.011 177.703 175.900 -0.348 0.000 1.148 255 Y CA 2.071 60.047 58.100 -0.205 0.000 1.125 255 Y CB -0.294 38.102 38.460 -0.108 0.000 0.975 255 Y HN 0.149 nan 8.280 nan 0.000 0.492 256 I N 0.452 120.826 120.570 -0.326 0.000 2.500 256 I HA -0.017 4.151 4.170 -0.002 0.000 0.252 256 I C 2.423 178.083 176.117 -0.761 0.000 1.142 256 I CA 1.584 62.487 61.300 -0.663 0.000 1.451 256 I CB -0.972 36.277 38.000 -1.251 0.000 1.093 256 I HN 0.327 nan 8.210 nan 0.000 0.430 257 G N -0.345 107.909 108.800 -0.910 0.000 2.421 257 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 257 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 257 G C 1.563 175.772 174.900 -1.151 0.000 1.171 257 G CA 0.730 44.984 45.100 -1.410 0.000 0.775 257 G HN 0.456 nan 8.290 nan 0.000 0.543 258 E N 0.008 119.675 120.200 -0.888 0.000 2.118 258 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 258 E C 2.733 179.114 176.600 -0.364 0.000 0.992 258 E CA 0.618 56.778 56.400 -0.400 0.000 0.804 258 E CB -0.066 29.474 29.700 -0.267 0.000 0.741 258 E HN 0.314 nan 8.360 nan 0.000 0.458 259 R N -0.225 119.992 120.500 -0.471 0.000 2.115 259 R HA -0.058 4.281 4.340 -0.002 0.000 0.226 259 R C 2.381 178.426 176.300 -0.425 0.000 1.100 259 R CA 1.093 56.947 56.100 -0.409 0.000 0.980 259 R CB -0.192 29.843 30.300 -0.442 0.000 0.875 259 R HN 0.224 nan 8.270 nan 0.000 0.445 260 C N -0.351 118.604 119.300 -0.575 0.000 2.446 260 C HA 0.016 4.475 4.460 -0.002 0.000 0.277 260 C C 2.835 177.483 174.990 -0.571 0.000 1.275 260 C CA 0.733 59.189 59.018 -0.936 0.000 1.727 260 C CB -0.798 26.285 27.740 -1.095 0.000 2.010 260 C HN 0.591 nan 8.230 nan 0.000 0.486 261 A N 0.321 122.965 122.820 -0.292 0.000 1.930 261 A HA -0.184 4.134 4.320 -0.002 0.000 0.217 261 A C 2.284 179.826 177.584 -0.071 0.000 1.175 261 A CA 1.694 53.680 52.037 -0.085 0.000 0.627 261 A CB -0.526 18.501 19.000 0.045 0.000 0.815 261 A HN 0.555 nan 8.150 nan 0.000 0.443 262 K N 0.171 120.499 120.400 -0.121 0.000 2.057 262 K HA -0.078 4.240 4.320 -0.002 0.000 0.207 262 K C 2.145 178.704 176.600 -0.068 0.000 1.049 262 K CA 1.372 57.606 56.287 -0.089 0.000 0.931 262 K CB -0.453 31.975 32.500 -0.119 0.000 0.714 262 K HN 0.353 nan 8.250 nan 0.000 0.440 263 A N 0.957 123.714 122.820 -0.105 0.000 1.902 263 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 263 A C 2.642 180.264 177.584 0.064 0.000 1.181 263 A CA 1.760 53.777 52.037 -0.034 0.000 0.623 263 A CB -1.057 17.916 19.000 -0.045 0.000 0.818 263 A HN 0.518 nan 8.150 nan 0.000 0.443 264 C N -1.241 118.116 119.300 0.094 0.000 2.413 264 C HA -0.091 4.368 4.460 -0.002 0.000 0.276 264 C C 2.745 177.817 174.990 0.137 0.000 1.248 264 C CA 1.148 60.266 59.018 0.167 0.000 1.742 264 C CB -1.329 26.517 27.740 0.176 0.000 2.017 264 C HN 0.475 nan 8.230 nan 0.000 0.481 265 V N 1.161 121.119 119.914 0.073 0.000 2.295 265 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 265 V C 2.107 178.226 176.094 0.042 0.000 1.049 265 V CA 2.342 64.672 62.300 0.051 0.000 1.024 265 V CB -0.772 31.064 31.823 0.021 0.000 0.648 265 V HN 0.442 nan 8.190 nan 0.000 0.447 266 D N 0.444 120.861 120.400 0.028 0.000 2.123 266 D HA -0.146 4.493 4.640 -0.002 0.000 0.196 266 D C 1.853 178.171 176.300 0.031 0.000 0.992 266 D CA 1.931 55.941 54.000 0.017 0.000 0.833 266 D CB -0.245 40.554 40.800 -0.001 0.000 0.954 266 D HN 0.672 nan 8.370 nan 0.000 0.455 267 I N -3.882 116.722 120.570 0.058 0.000 3.793 267 I HA 0.311 4.480 4.170 -0.002 0.000 0.315 267 I C 1.031 177.198 176.117 0.083 0.000 1.275 267 I CA 0.400 61.741 61.300 0.068 0.000 1.214 267 I CB -0.102 37.950 38.000 0.086 0.000 1.018 267 I HN -0.011 nan 8.210 nan 0.000 0.439 268 G N 1.759 110.610 108.800 0.086 0.000 2.314 268 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.292 268 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.292 268 G C -0.084 174.871 174.900 0.091 0.000 1.059 268 G CA 0.232 45.374 45.100 0.070 0.000 0.982 268 G HN 0.663 nan 8.290 nan 0.000 0.505 269 Y N 0.266 120.583 120.300 0.029 0.000 2.480 269 Y HA 0.525 5.074 4.550 -0.003 0.000 0.338 269 Y C 0.914 176.833 175.900 0.033 0.000 1.220 269 Y CA 0.112 58.233 58.100 0.035 0.000 1.430 269 Y CB 0.611 39.109 38.460 0.064 0.000 1.311 269 Y HN 0.434 nan 8.280 nan 0.000 0.575 270 R N 3.354 123.484 120.500 -0.618 0.000 2.604 270 R HA 0.546 4.884 4.340 -0.002 0.000 0.281 270 R C -0.508 175.524 176.300 -0.447 0.000 1.020 270 R CA 0.188 56.084 56.100 -0.339 0.000 0.899 270 R CB 1.397 31.569 30.300 -0.213 0.000 1.205 270 R HN 1.033 nan 8.270 nan 0.000 0.450 271 G N 1.640 110.367 108.800 -0.122 0.000 2.582 271 G HA2 0.023 3.982 3.960 -0.002 0.000 0.222 271 G HA3 0.023 3.982 3.960 -0.002 0.000 0.222 271 G C -0.915 174.084 174.900 0.166 0.000 1.311 271 G CA -0.419 44.661 45.100 -0.033 0.000 0.915 271 G HN 0.854 nan 8.290 nan 0.000 0.528 272 A N -0.532 122.374 122.820 0.144 0.000 2.371 272 A HA 0.905 5.224 4.320 -0.002 0.000 0.257 272 A C 0.913 178.695 177.584 0.331 0.000 1.089 272 A CA 1.226 53.382 52.037 0.198 0.000 0.794 272 A CB 0.860 19.920 19.000 0.100 0.000 1.029 272 A HN 2.575 nan 8.150 nan 0.000 0.488 273 G N -0.582 108.361 108.800 0.238 0.000 2.677 273 G HA2 0.583 4.542 3.960 -0.002 0.000 0.291 273 G HA3 0.583 4.542 3.960 -0.002 0.000 0.291 273 G C -1.145 173.780 174.900 0.042 0.000 1.435 273 G CA -0.363 44.789 45.100 0.087 0.000 0.826 273 G HN 0.806 nan 8.290 nan 0.000 0.491 274 T N 0.890 115.424 114.554 -0.034 0.000 2.881 274 T HA 0.453 4.801 4.350 -0.002 0.000 0.291 274 T C -1.169 173.510 174.700 -0.035 0.000 0.990 274 T CA -0.220 61.908 62.100 0.047 0.000 0.976 274 T CB 0.911 69.809 68.868 0.050 0.000 0.970 274 T HN 0.284 nan 8.240 nan 0.000 0.438 275 F N 2.555 122.530 119.950 0.043 0.000 2.413 275 F HA 0.294 4.820 4.527 -0.002 0.000 0.359 275 F C 1.176 176.953 175.800 -0.039 0.000 1.122 275 F CA -0.764 57.271 58.000 0.059 0.000 1.160 275 F CB 0.571 39.654 39.000 0.138 0.000 1.146 275 F HN 0.451 nan 8.300 nan 0.000 0.514 276 E N 3.850 123.995 120.200 -0.093 0.000 2.259 276 E HA 0.371 4.720 4.350 -0.002 0.000 0.281 276 E C -1.075 175.369 176.600 -0.260 0.000 1.027 276 E CA -0.251 56.103 56.400 -0.076 0.000 0.838 276 E CB 1.083 30.777 29.700 -0.010 0.000 1.066 276 E HN 0.349 nan 8.360 nan 0.000 0.401 277 F N 1.563 121.667 119.950 0.256 0.000 2.577 277 F HA 0.386 4.912 4.527 -0.002 0.000 0.318 277 F C -0.137 175.904 175.800 0.402 0.000 1.065 277 F CA -0.966 57.248 58.000 0.356 0.000 0.929 277 F CB 1.128 40.432 39.000 0.506 0.000 1.237 277 F HN 0.166 nan 8.300 nan 0.000 0.468 278 L N 2.460 124.031 121.223 0.581 0.000 2.292 278 L HA 0.361 4.699 4.340 -0.002 0.000 0.284 278 L C -1.050 176.141 176.870 0.536 0.000 1.065 278 L CA -0.445 54.671 54.840 0.460 0.000 0.806 278 L CB 1.062 43.298 42.059 0.295 0.000 1.175 278 L HN 0.515 nan 8.230 nan 0.000 0.431 279 F N 3.637 123.707 119.950 0.200 0.000 2.403 279 F HA 0.464 4.990 4.527 -0.003 0.000 0.355 279 F C -0.206 175.588 175.800 -0.010 0.000 1.119 279 F CA -0.201 57.778 58.000 -0.035 0.000 1.007 279 F CB 1.002 39.891 39.000 -0.185 0.000 1.194 279 F HN 0.468 nan 8.300 nan 0.000 0.443 280 E N 4.961 124.858 120.200 -0.505 0.000 2.304 280 E HA 0.230 4.579 4.350 -0.002 0.000 0.277 280 E C -0.800 175.532 176.600 -0.446 0.000 0.898 280 E CA -0.643 55.536 56.400 -0.369 0.000 0.764 280 E CB 1.033 30.674 29.700 -0.100 0.000 1.216 280 E HN 0.704 nan 8.360 nan 0.000 0.419 281 N N 2.624 121.078 118.700 -0.410 0.000 2.727 281 N HA -0.221 4.517 4.740 -0.002 0.000 0.249 281 N C 0.482 175.751 175.510 -0.401 0.000 1.048 281 N CA 1.456 54.325 53.050 -0.303 0.000 0.714 281 N CB -1.270 37.126 38.487 -0.152 0.000 0.959 281 N HN 0.984 nan 8.380 nan 0.000 0.544 282 G N -1.030 107.350 108.800 -0.700 0.000 2.168 282 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.257 282 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.257 282 G C -0.225 174.366 174.900 -0.516 0.000 0.997 282 G CA 0.862 45.645 45.100 -0.528 0.000 0.708 282 G HN 0.543 nan 8.290 nan 0.000 0.520 283 E N -0.865 118.890 120.200 -0.741 0.000 2.238 283 E HA 0.622 4.971 4.350 -0.002 0.000 0.267 283 E C -0.660 175.547 176.600 -0.655 0.000 0.887 283 E CA -0.777 55.289 56.400 -0.557 0.000 0.769 283 E CB 1.385 30.812 29.700 -0.455 0.000 1.187 283 E HN 0.130 nan 8.360 nan 0.000 0.416 284 F N 1.293 121.053 119.950 -0.316 0.000 2.399 284 F HA 0.366 4.891 4.527 -0.003 0.000 0.334 284 F C -0.303 175.317 175.800 -0.299 0.000 1.097 284 F CA -0.556 57.357 58.000 -0.145 0.000 1.076 284 F CB 0.906 39.741 39.000 -0.274 0.000 1.162 284 F HN 0.312 nan 8.300 nan 0.000 0.495 285 Y N 2.842 123.536 120.300 0.656 0.000 2.322 285 Y HA 0.255 4.804 4.550 -0.002 0.000 0.324 285 Y C -0.538 175.714 175.900 0.586 0.000 1.027 285 Y CA -1.251 57.169 58.100 0.532 0.000 1.179 285 Y CB 1.122 39.751 38.460 0.282 0.000 1.136 285 Y HN 0.483 nan 8.280 nan 0.000 0.449 286 F N 5.553 125.782 119.950 0.464 0.000 2.538 286 F HA 0.241 4.767 4.527 -0.002 0.000 0.371 286 F C 0.861 176.688 175.800 0.045 0.000 1.087 286 F CA 0.035 57.997 58.000 -0.064 0.000 1.250 286 F CB 0.649 39.569 39.000 -0.133 0.000 1.110 286 F HN 0.572 nan 8.300 nan 0.000 0.570 287 I N 0.921 121.022 120.570 -0.782 0.000 3.565 287 I HA 0.361 4.530 4.170 -0.002 0.000 0.287 287 I C -0.659 174.968 176.117 -0.815 0.000 1.193 287 I CA -0.056 60.933 61.300 -0.518 0.000 1.402 287 I CB 0.116 38.002 38.000 -0.189 0.000 1.284 287 I HN 0.567 nan 8.210 nan 0.000 0.454 288 E N 1.366 120.804 120.200 -1.271 0.000 2.396 288 E HA 0.437 4.785 4.350 -0.002 0.000 0.280 288 E C -1.460 174.802 176.600 -0.564 0.000 1.065 288 E CA -0.887 55.063 56.400 -0.749 0.000 0.831 288 E CB 1.965 31.494 29.700 -0.285 0.000 1.272 288 E HN 0.158 nan 8.360 nan 0.000 0.443 289 M N 2.117 121.631 119.600 -0.143 0.000 2.383 289 M HA 0.422 4.901 4.480 -0.002 0.000 0.325 289 M C -1.683 174.544 176.300 -0.121 0.000 1.092 289 M CA -0.715 54.493 55.300 -0.154 0.000 0.961 289 M CB 1.625 34.066 32.600 -0.264 0.000 1.672 289 M HN 0.499 nan 8.290 nan 0.000 0.438 290 N N 2.312 120.946 118.700 -0.109 0.000 2.421 290 N HA 0.273 5.012 4.740 -0.002 0.000 0.285 290 N C 0.445 175.964 175.510 0.015 0.000 1.027 290 N CA -0.093 52.944 53.050 -0.023 0.000 0.918 290 N CB 1.846 40.338 38.487 0.007 0.000 1.152 290 N HN 0.724 nan 8.380 nan 0.000 0.485 291 T N -1.810 112.804 114.554 0.100 0.000 3.037 291 T HA 0.027 4.375 4.350 -0.002 0.000 0.251 291 T C 0.888 175.713 174.700 0.207 0.000 1.079 291 T CA -0.001 62.233 62.100 0.224 0.000 1.067 291 T CB 0.361 69.375 68.868 0.244 0.000 0.948 291 T HN 0.564 nan 8.240 nan 0.000 0.496 292 R N 0.326 120.922 120.500 0.160 0.000 2.583 292 R HA 0.592 4.931 4.340 -0.002 0.000 0.268 292 R C -0.208 176.173 176.300 0.134 0.000 1.101 292 R CA -0.928 55.264 56.100 0.152 0.000 1.180 292 R CB 0.216 30.624 30.300 0.180 0.000 1.128 292 R HN 0.148 nan 8.270 nan 0.000 0.568 293 I N 0.880 121.524 120.570 0.124 0.000 2.634 293 I HA -0.014 4.155 4.170 -0.002 0.000 0.284 293 I C -0.134 176.097 176.117 0.190 0.000 1.124 293 I CA 0.456 61.815 61.300 0.097 0.000 1.417 293 I CB 0.940 38.934 38.000 -0.010 0.000 1.396 293 I HN 0.577 nan 8.210 nan 0.000 0.571 294 Q N 4.130 124.043 119.800 0.187 0.000 2.297 294 Q HA 0.330 4.669 4.340 -0.002 0.000 0.269 294 Q C 1.003 177.110 176.000 0.179 0.000 1.051 294 Q CA -0.917 54.972 55.803 0.143 0.000 0.869 294 Q CB 1.912 30.684 28.738 0.057 0.000 1.346 294 Q HN 0.554 nan 8.270 nan 0.000 0.457 295 V N 1.188 120.957 119.914 -0.242 0.000 2.278 295 V HA -0.297 3.821 4.120 -0.002 0.000 0.251 295 V C 1.818 177.879 176.094 -0.055 0.000 1.062 295 V CA 2.418 64.547 62.300 -0.286 0.000 1.038 295 V CB -0.584 30.959 31.823 -0.466 0.000 0.646 295 V HN 0.853 nan 8.190 nan 0.000 0.447 296 E N 0.907 121.079 120.200 -0.047 0.000 2.445 296 E HA -0.147 4.201 4.350 -0.002 0.000 0.189 296 E C 1.712 178.295 176.600 -0.029 0.000 1.069 296 E CA 0.455 56.825 56.400 -0.050 0.000 0.871 296 E CB -0.806 28.875 29.700 -0.031 0.000 0.991 296 E HN 0.923 nan 8.360 nan 0.000 0.481 297 H N 0.923 120.003 119.070 0.016 0.000 2.422 297 H HA 0.040 4.595 4.556 -0.003 0.000 0.298 297 H C -0.967 174.376 175.328 0.025 0.000 1.098 297 H CA 0.907 56.973 56.048 0.031 0.000 1.315 297 H CB -1.552 28.242 29.762 0.053 0.000 1.382 297 H HN 0.151 nan 8.280 nan 0.000 0.523 298 P HA -0.146 nan 4.420 nan 0.000 0.218 298 P C 2.267 179.517 177.300 -0.083 0.000 1.148 298 P CA 1.910 64.845 63.100 -0.274 0.000 0.822 298 P CB -0.253 31.266 31.700 -0.301 0.000 0.784 299 V N -3.750 116.131 119.914 -0.055 0.000 2.427 299 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 299 V C 1.919 178.013 176.094 0.001 0.000 1.051 299 V CA 2.476 64.770 62.300 -0.010 0.000 1.048 299 V CB -2.238 29.580 31.823 -0.010 0.000 0.666 299 V HN 0.057 nan 8.190 nan 0.000 0.456 300 T N 0.573 115.134 114.554 0.012 0.000 2.777 300 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 300 T C 1.808 176.524 174.700 0.026 0.000 1.040 300 T CA 1.999 64.115 62.100 0.027 0.000 1.141 300 T CB -0.342 68.560 68.868 0.056 0.000 0.868 300 T HN 0.703 nan 8.240 nan 0.000 0.444 301 E N 0.790 121.010 120.200 0.034 0.000 2.085 301 E HA -0.112 4.236 4.350 -0.002 0.000 0.194 301 E C 2.217 178.802 176.600 -0.026 0.000 0.994 301 E CA 0.976 57.388 56.400 0.021 0.000 0.801 301 E CB -0.164 29.563 29.700 0.044 0.000 0.743 301 E HN 0.370 nan 8.360 nan 0.000 0.453 302 M N 0.371 119.952 119.600 -0.031 0.000 2.175 302 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 302 M C 2.553 178.788 176.300 -0.109 0.000 1.063 302 M CA 1.256 56.496 55.300 -0.101 0.000 1.119 302 M CB -0.835 31.776 32.600 0.018 0.000 1.377 302 M HN 0.225 nan 8.290 nan 0.000 0.415 303 I N -2.473 118.117 120.570 0.034 0.000 3.419 303 I HA 0.016 4.184 4.170 -0.002 0.000 0.286 303 I C 1.805 177.949 176.117 0.045 0.000 1.268 303 I CA 1.157 62.517 61.300 0.100 0.000 1.414 303 I CB -0.513 37.537 38.000 0.083 0.000 1.074 303 I HN 0.222 nan 8.210 nan 0.000 0.457 304 T N -3.426 111.131 114.554 0.005 0.000 2.969 304 T HA 0.434 4.782 4.350 -0.002 0.000 0.250 304 T C 1.675 176.366 174.700 -0.015 0.000 1.021 304 T CA 0.540 62.639 62.100 -0.001 0.000 1.003 304 T CB 0.457 69.317 68.868 -0.013 0.000 1.040 304 T HN 0.577 nan 8.240 nan 0.000 0.492 305 G N 1.106 109.884 108.800 -0.036 0.000 2.179 305 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.260 305 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.260 305 G C 0.061 174.949 174.900 -0.020 0.000 0.977 305 G CA 0.051 45.127 45.100 -0.040 0.000 0.641 305 G HN 0.756 nan 8.290 nan 0.000 0.533 306 V N 1.764 121.671 119.914 -0.011 0.000 2.432 306 V HA 0.377 4.496 4.120 -0.002 0.000 0.271 306 V C 0.288 176.393 176.094 0.019 0.000 1.046 306 V CA -0.641 61.659 62.300 -0.000 0.000 0.945 306 V CB 1.742 33.562 31.823 -0.005 0.000 0.992 306 V HN 0.335 nan 8.190 nan 0.000 0.471 307 D N 4.554 124.966 120.400 0.019 0.000 2.374 307 D HA 0.167 4.806 4.640 -0.002 0.000 0.240 307 D C 0.919 177.240 176.300 0.035 0.000 1.229 307 D CA 0.031 54.052 54.000 0.035 0.000 0.895 307 D CB 1.215 42.029 40.800 0.024 0.000 1.046 307 D HN 0.458 nan 8.370 nan 0.000 0.498 308 L N 4.161 125.417 121.223 0.056 0.000 2.109 308 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 308 L C 2.209 179.073 176.870 -0.010 0.000 1.086 308 L CA 0.440 55.297 54.840 0.029 0.000 0.760 308 L CB -0.097 41.991 42.059 0.049 0.000 0.910 308 L HN 0.524 nan 8.230 nan 0.000 0.437 309 I N 0.068 120.619 120.570 -0.031 0.000 2.252 309 I HA -0.248 3.920 4.170 -0.002 0.000 0.245 309 I C 2.387 178.513 176.117 0.015 0.000 1.102 309 I CA 1.502 62.788 61.300 -0.023 0.000 1.385 309 I CB -0.859 37.102 38.000 -0.064 0.000 1.064 309 I HN 0.272 nan 8.210 nan 0.000 0.414 310 K N 0.549 120.956 120.400 0.010 0.000 2.097 310 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 310 K C 2.026 178.631 176.600 0.008 0.000 1.049 310 K CA 1.019 57.313 56.287 0.011 0.000 0.933 310 K CB 0.015 32.520 32.500 0.010 0.000 0.717 310 K HN 0.233 nan 8.250 nan 0.000 0.442 311 E N 1.050 121.255 120.200 0.008 0.000 2.077 311 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 311 E C 2.053 178.653 176.600 -0.001 0.000 0.989 311 E CA 1.203 57.606 56.400 0.005 0.000 0.800 311 E CB -0.102 29.604 29.700 0.011 0.000 0.746 311 E HN 0.390 nan 8.360 nan 0.000 0.452 312 Q N 0.220 120.019 119.800 -0.001 0.000 2.077 312 Q HA -0.152 4.187 4.340 -0.002 0.000 0.206 312 Q C 2.492 178.466 176.000 -0.043 0.000 0.989 312 Q CA 1.251 57.036 55.803 -0.029 0.000 0.853 312 Q CB -0.230 28.493 28.738 -0.025 0.000 0.907 312 Q HN 0.273 nan 8.270 nan 0.000 0.418 313 L N -0.115 121.103 121.223 -0.009 0.000 2.093 313 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 313 L C 2.529 179.390 176.870 -0.014 0.000 1.085 313 L CA 1.067 55.903 54.840 -0.007 0.000 0.755 313 L CB -0.323 41.747 42.059 0.019 0.000 0.904 313 L HN 0.138 nan 8.230 nan 0.000 0.435 314 R N 0.147 120.642 120.500 -0.009 0.000 2.073 314 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 314 R C 2.315 178.606 176.300 -0.015 0.000 1.134 314 R CA 1.417 57.512 56.100 -0.009 0.000 0.952 314 R CB -0.437 29.860 30.300 -0.005 0.000 0.850 314 R HN 0.282 nan 8.270 nan 0.000 0.433 315 I N 0.642 121.200 120.570 -0.020 0.000 2.163 315 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 315 I C 2.591 178.687 176.117 -0.035 0.000 1.085 315 I CA 1.461 62.746 61.300 -0.025 0.000 1.347 315 I CB -0.399 37.585 38.000 -0.028 0.000 1.044 315 I HN 0.217 nan 8.210 nan 0.000 0.408 316 A N 0.503 123.295 122.820 -0.046 0.000 1.972 316 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 316 A C 2.427 179.993 177.584 -0.029 0.000 1.169 316 A CA 1.681 53.688 52.037 -0.050 0.000 0.635 316 A CB -0.727 18.228 19.000 -0.074 0.000 0.810 316 A HN 0.445 nan 8.150 nan 0.000 0.446 317 A N -1.908 120.899 122.820 -0.022 0.000 2.168 317 A HA 0.378 4.696 4.320 -0.002 0.000 0.215 317 A C 1.806 179.382 177.584 -0.013 0.000 1.152 317 A CA 1.373 53.402 52.037 -0.013 0.000 0.716 317 A CB -0.811 18.184 19.000 -0.008 0.000 0.794 317 A HN 1.896 nan 8.150 nan 0.000 0.465 318 G N -1.560 107.230 108.800 -0.016 0.000 2.134 318 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.209 318 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.209 318 G C -0.051 174.842 174.900 -0.012 0.000 0.993 318 G CA 0.152 45.244 45.100 -0.015 0.000 0.669 318 G HN 0.589 nan 8.290 nan 0.000 0.519 319 Q N 0.839 120.633 119.800 -0.011 0.000 2.259 319 Q HA 0.470 4.808 4.340 -0.002 0.000 0.246 319 Q C -2.042 173.953 176.000 -0.008 0.000 0.920 319 Q CA -1.731 54.067 55.803 -0.008 0.000 0.895 319 Q CB 1.805 30.539 28.738 -0.007 0.000 1.220 319 Q HN 0.289 nan 8.270 nan 0.000 0.439 320 P HA 0.057 nan 4.420 nan 0.000 0.274 320 P C -0.526 176.771 177.300 -0.006 0.000 1.256 320 P CA -0.268 62.828 63.100 -0.006 0.000 0.795 320 P CB 0.651 32.347 31.700 -0.006 0.000 1.038 321 L N 1.019 122.239 121.223 -0.005 0.000 2.525 321 L HA -0.041 4.297 4.340 -0.002 0.000 0.278 321 L C 2.015 178.878 176.870 -0.012 0.000 1.218 321 L CA 0.194 55.030 54.840 -0.007 0.000 0.878 321 L CB -0.166 41.889 42.059 -0.007 0.000 1.127 321 L HN 0.495 nan 8.230 nan 0.000 0.492 322 S N 3.601 119.294 115.700 -0.012 0.000 2.481 322 S HA 0.035 4.504 4.470 -0.002 0.000 0.231 322 S C 0.482 175.070 174.600 -0.020 0.000 0.996 322 S CA 0.004 58.196 58.200 -0.013 0.000 0.942 322 S CB -0.158 63.037 63.200 -0.009 0.000 0.768 322 S HN 0.517 nan 8.310 nan 0.000 0.520 323 I N -1.634 118.918 120.570 -0.029 0.000 2.828 323 I HA 0.661 4.830 4.170 -0.002 0.000 0.302 323 I C -0.880 175.201 176.117 -0.059 0.000 1.101 323 I CA -1.234 60.039 61.300 -0.046 0.000 1.031 323 I CB 1.883 39.847 38.000 -0.059 0.000 1.231 323 I HN -0.115 nan 8.210 nan 0.000 0.427 324 K N 2.188 122.545 120.400 -0.071 0.000 2.132 324 K HA 0.296 4.615 4.320 -0.002 0.000 0.241 324 K C 0.583 177.101 176.600 -0.137 0.000 1.000 324 K CA -0.579 55.658 56.287 -0.082 0.000 0.911 324 K CB 1.222 33.684 32.500 -0.063 0.000 1.093 324 K HN 0.529 nan 8.250 nan 0.000 0.460 325 Q N 1.331 121.042 119.800 -0.148 0.000 2.084 325 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 325 Q C 1.075 176.920 176.000 -0.258 0.000 0.978 325 Q CA 1.828 57.492 55.803 -0.232 0.000 0.844 325 Q CB 0.116 28.736 28.738 -0.197 0.000 0.898 325 Q HN 0.537 nan 8.270 nan 0.000 0.426 326 E N -0.245 119.851 120.200 -0.174 0.000 2.409 326 E HA -0.156 4.193 4.350 -0.002 0.000 0.198 326 E C 1.211 177.657 176.600 -0.256 0.000 1.024 326 E CA 0.739 57.044 56.400 -0.159 0.000 0.861 326 E CB 0.101 29.769 29.700 -0.054 0.000 0.788 326 E HN 0.532 nan 8.360 nan 0.000 0.521 327 E N 0.167 120.212 120.200 -0.258 0.000 2.447 327 E HA 0.025 4.373 4.350 -0.002 0.000 0.195 327 E C -0.108 176.239 176.600 -0.422 0.000 1.028 327 E CA -0.089 56.161 56.400 -0.250 0.000 0.876 327 E CB 0.818 30.455 29.700 -0.104 0.000 0.885 327 E HN -0.068 nan 8.360 nan 0.000 0.500 328 V N 3.174 122.793 119.914 -0.491 0.000 2.408 328 V HA 0.074 4.192 4.120 -0.002 0.000 0.267 328 V C -0.317 175.447 176.094 -0.551 0.000 1.047 328 V CA -0.051 62.003 62.300 -0.410 0.000 0.937 328 V CB 0.270 31.889 31.823 -0.341 0.000 0.999 328 V HN 0.216 nan 8.190 nan 0.000 0.472 329 H N 3.075 122.113 119.070 -0.053 0.000 2.667 329 H HA 0.383 4.937 4.556 -0.002 0.000 0.353 329 H C -0.609 174.714 175.328 -0.009 0.000 1.072 329 H CA -0.685 55.347 56.048 -0.027 0.000 1.214 329 H CB 2.161 31.915 29.762 -0.012 0.000 1.600 329 H HN 0.362 nan 8.280 nan 0.000 0.527 330 V N 4.199 124.185 119.914 0.121 0.000 2.479 330 V HA 0.133 4.252 4.120 -0.002 0.000 0.281 330 V C 0.733 176.888 176.094 0.101 0.000 1.031 330 V CA 0.216 62.568 62.300 0.086 0.000 1.038 330 V CB 0.273 32.134 31.823 0.062 0.000 0.981 330 V HN 0.577 nan 8.190 nan 0.000 0.478 331 R N 3.736 124.307 120.500 0.117 0.000 2.532 331 R HA 0.601 4.939 4.340 -0.002 0.000 0.297 331 R C 0.395 176.829 176.300 0.223 0.000 0.984 331 R CA 0.494 56.679 56.100 0.142 0.000 0.884 331 R CB 1.658 32.042 30.300 0.141 0.000 1.182 331 R HN 1.003 nan 8.270 nan 0.000 0.442 332 G N 2.260 111.138 108.800 0.129 0.000 2.601 332 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.252 332 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.252 332 G C -1.141 173.763 174.900 0.007 0.000 1.294 332 G CA 0.258 45.349 45.100 -0.014 0.000 0.912 332 G HN 0.831 nan 8.290 nan 0.000 0.574 333 H N -0.849 118.044 119.070 -0.295 0.000 2.974 333 H HA 0.677 5.231 4.556 -0.002 0.000 0.366 333 H C -0.105 175.152 175.328 -0.119 0.000 1.155 333 H CA 0.344 56.304 56.048 -0.147 0.000 1.186 333 H CB 1.571 31.239 29.762 -0.158 0.000 1.799 333 H HN 1.374 nan 8.280 nan 0.000 0.541 334 A N 3.587 126.377 122.820 -0.051 0.000 2.371 334 A HA 0.681 4.999 4.320 -0.002 0.000 0.311 334 A C -1.420 176.230 177.584 0.110 0.000 1.068 334 A CA -0.587 51.509 52.037 0.098 0.000 0.744 334 A CB 1.366 20.442 19.000 0.126 0.000 1.239 334 A HN 0.417 nan 8.150 nan 0.000 0.435 335 V N 1.566 121.577 119.914 0.161 0.000 2.604 335 V HA 0.529 4.647 4.120 -0.002 0.000 0.305 335 V C -0.191 175.979 176.094 0.125 0.000 1.043 335 V CA -0.526 61.881 62.300 0.178 0.000 0.888 335 V CB 1.734 33.705 31.823 0.247 0.000 0.995 335 V HN 0.978 nan 8.190 nan 0.000 0.429 336 E N 2.749 123.009 120.200 0.101 0.000 2.176 336 E HA 0.477 4.826 4.350 -0.002 0.000 0.267 336 E C -1.523 175.118 176.600 0.068 0.000 0.893 336 E CA -0.456 55.986 56.400 0.070 0.000 0.761 336 E CB 1.534 31.250 29.700 0.026 0.000 1.133 336 E HN 0.757 nan 8.360 nan 0.000 0.409 337 C N 5.009 124.356 119.300 0.078 0.000 2.264 337 C HA 0.429 4.888 4.460 -0.002 0.000 0.324 337 C C 0.224 175.262 174.990 0.080 0.000 1.267 337 C CA -0.719 58.340 59.018 0.069 0.000 1.618 337 C CB -0.091 27.695 27.740 0.078 0.000 2.278 337 C HN 0.713 nan 8.230 nan 0.000 0.499 338 R N 3.138 123.671 120.500 0.055 0.000 2.442 338 R HA 0.349 4.687 4.340 -0.002 0.000 0.291 338 R C -0.359 175.995 176.300 0.089 0.000 1.069 338 R CA -0.037 56.095 56.100 0.053 0.000 1.022 338 R CB 0.402 30.721 30.300 0.032 0.000 0.976 338 R HN 0.553 nan 8.270 nan 0.000 0.443 339 I N 3.446 124.083 120.570 0.112 0.000 2.312 339 I HA 0.199 4.368 4.170 -0.002 0.000 0.290 339 I C -0.172 176.019 176.117 0.124 0.000 1.008 339 I CA -0.530 60.863 61.300 0.155 0.000 1.226 339 I CB 0.993 39.161 38.000 0.280 0.000 1.371 339 I HN 0.571 nan 8.210 nan 0.000 0.468 340 N N 3.892 122.661 118.700 0.116 0.000 2.362 340 N HA 0.565 5.304 4.740 -0.002 0.000 0.298 340 N C -0.209 175.361 175.510 0.099 0.000 1.048 340 N CA -0.585 52.529 53.050 0.106 0.000 0.858 340 N CB 2.100 40.650 38.487 0.106 0.000 1.218 340 N HN 0.708 nan 8.380 nan 0.000 0.488 341 A N 2.419 125.296 122.820 0.095 0.000 2.671 341 A HA 0.212 4.531 4.320 -0.002 0.000 0.306 341 A C -0.190 177.430 177.584 0.059 0.000 1.473 341 A CA 0.018 52.100 52.037 0.075 0.000 1.155 341 A CB -0.657 18.388 19.000 0.076 0.000 1.123 341 A HN 0.802 nan 8.150 nan 0.000 0.545 342 E N 1.190 121.417 120.200 0.044 0.000 2.390 342 E HA 0.430 4.779 4.350 -0.002 0.000 0.277 342 E C -1.417 175.166 176.600 -0.028 0.000 0.939 342 E CA -0.954 55.463 56.400 0.028 0.000 0.769 342 E CB 0.945 30.689 29.700 0.074 0.000 1.251 342 E HN 0.301 nan 8.360 nan 0.000 0.450 343 D N 2.229 122.591 120.400 -0.063 0.000 2.351 343 D HA 0.123 4.762 4.640 -0.002 0.000 0.251 343 D C -1.279 174.853 176.300 -0.281 0.000 1.137 343 D CA -2.138 51.787 54.000 -0.125 0.000 0.879 343 D CB 1.236 41.976 40.800 -0.100 0.000 1.181 343 D HN 0.196 nan 8.370 nan 0.000 0.448 344 P HA -0.104 nan 4.420 nan 0.000 0.222 344 P C 0.077 177.003 177.300 -0.624 0.000 1.147 344 P CA 1.191 64.036 63.100 -0.425 0.000 0.790 344 P CB 0.250 31.822 31.700 -0.213 0.000 0.780 345 N N -0.851 117.605 118.700 -0.406 0.000 2.402 345 N HA -0.038 4.701 4.740 -0.002 0.000 0.174 345 N C 1.651 177.018 175.510 -0.238 0.000 1.027 345 N CA 1.304 54.184 53.050 -0.285 0.000 0.891 345 N CB -0.201 38.206 38.487 -0.135 0.000 1.016 345 N HN 0.203 nan 8.380 nan 0.000 0.439 346 T N -2.986 111.437 114.554 -0.218 0.000 3.015 346 T HA 0.163 4.512 4.350 -0.002 0.000 0.250 346 T C 0.514 175.293 174.700 0.131 0.000 1.057 346 T CA -0.131 61.957 62.100 -0.019 0.000 1.066 346 T CB -0.231 68.633 68.868 -0.006 0.000 0.959 346 T HN 0.154 nan 8.240 nan 0.000 0.488 347 F N 0.171 120.125 119.950 0.006 0.000 2.914 347 F HA -0.163 4.361 4.527 -0.005 0.000 0.304 347 F C 0.330 176.137 175.800 0.012 0.000 0.712 347 F CA -0.174 57.832 58.000 0.010 0.000 1.211 347 F CB -2.295 36.711 39.000 0.010 0.000 1.515 347 F HN 0.253 nan 8.300 nan 0.000 0.350 348 L N 1.467 122.756 121.223 0.110 0.000 2.417 348 L HA 0.313 4.652 4.340 -0.002 0.000 0.268 348 L C -1.662 175.237 176.870 0.048 0.000 1.158 348 L CA -1.798 53.084 54.840 0.071 0.000 0.819 348 L CB 0.263 42.344 42.059 0.036 0.000 1.112 348 L HN -0.346 nan 8.230 nan 0.000 0.458 349 P HA -0.049 nan 4.420 nan 0.000 0.265 349 P C -0.726 176.580 177.300 0.010 0.000 1.193 349 P CA 0.166 63.287 63.100 0.035 0.000 0.765 349 P CB 0.641 32.358 31.700 0.030 0.000 0.823 350 S N 3.660 119.367 115.700 0.011 0.000 2.269 350 S HA 0.386 4.854 4.470 -0.002 0.000 0.194 350 S C -2.346 172.251 174.600 -0.005 0.000 1.547 350 S CA -1.758 56.439 58.200 -0.006 0.000 1.186 350 S CB -0.224 62.971 63.200 -0.008 0.000 1.069 350 S HN 0.231 nan 8.310 nan 0.000 0.473 351 P HA 0.668 nan 4.420 nan 0.000 0.274 351 P C 0.338 177.611 177.300 -0.044 0.000 1.256 351 P CA 0.084 63.164 63.100 -0.034 0.000 0.795 351 P CB 0.945 32.600 31.700 -0.074 0.000 1.038 352 G N -0.673 108.091 108.800 -0.059 0.000 2.359 352 G HA2 0.145 4.103 3.960 -0.002 0.000 0.293 352 G HA3 0.145 4.103 3.960 -0.002 0.000 0.293 352 G C -1.781 173.069 174.900 -0.084 0.000 1.300 352 G CA -0.795 44.268 45.100 -0.062 0.000 0.888 352 G HN 0.653 nan 8.290 nan 0.000 0.541 353 K N 0.252 120.611 120.400 -0.068 0.000 2.227 353 K HA 0.597 4.915 4.320 -0.002 0.000 0.280 353 K C 0.088 176.669 176.600 -0.032 0.000 1.041 353 K CA -0.675 55.566 56.287 -0.077 0.000 0.905 353 K CB 0.580 33.048 32.500 -0.053 0.000 1.068 353 K HN 0.370 nan 8.250 nan 0.000 0.470 354 I N 4.690 125.244 120.570 -0.027 0.000 2.452 354 I HA -0.032 4.137 4.170 -0.002 0.000 0.287 354 I C 1.526 177.678 176.117 0.057 0.000 1.079 354 I CA -0.059 61.260 61.300 0.031 0.000 1.387 354 I CB 1.290 39.316 38.000 0.044 0.000 1.404 354 I HN 0.824 nan 8.210 nan 0.000 0.522 355 T N 2.781 117.377 114.554 0.069 0.000 3.039 355 T HA 0.109 4.457 4.350 -0.002 0.000 0.250 355 T C 0.841 175.601 174.700 0.100 0.000 1.052 355 T CA 0.035 62.178 62.100 0.072 0.000 1.125 355 T CB 0.235 69.133 68.868 0.049 0.000 0.908 355 T HN 0.541 nan 8.240 nan 0.000 0.473 356 R N -0.225 120.347 120.500 0.120 0.000 2.574 356 R HA 0.618 4.957 4.340 -0.002 0.000 0.288 356 R C -2.271 174.164 176.300 0.224 0.000 1.004 356 R CA -1.036 55.147 56.100 0.138 0.000 0.895 356 R CB 1.605 31.950 30.300 0.076 0.000 1.191 356 R HN 0.306 nan 8.270 nan 0.000 0.444 357 F N 3.264 123.261 119.950 0.079 0.000 2.556 357 F HA 0.465 4.990 4.527 -0.002 0.000 0.314 357 F C -1.496 174.371 175.800 0.112 0.000 1.106 357 F CA -0.613 57.434 58.000 0.078 0.000 0.911 357 F CB 1.761 40.816 39.000 0.092 0.000 1.190 357 F HN 0.718 nan 8.300 nan 0.000 0.448 358 H N 3.867 122.276 119.070 -1.102 0.000 2.966 358 H HA 0.706 5.261 4.556 -0.003 0.000 0.347 358 H C -1.459 173.096 175.328 -1.288 0.000 1.048 358 H CA -0.340 55.107 56.048 -1.001 0.000 1.295 358 H CB 1.753 31.243 29.762 -0.454 0.000 1.744 358 H HN 0.901 nan 8.280 nan 0.000 0.513 359 A N 5.848 127.754 122.820 -1.524 0.000 2.304 359 A HA 0.538 4.856 4.320 -0.002 0.000 0.301 359 A C -2.399 174.696 177.584 -0.815 0.000 1.132 359 A CA -1.515 49.810 52.037 -1.186 0.000 0.819 359 A CB 0.118 18.623 19.000 -0.824 0.000 1.094 359 A HN 0.610 nan 8.150 nan 0.000 0.492 360 P HA 0.478 nan 4.420 nan 0.000 0.274 360 P C 0.146 177.347 177.300 -0.164 0.000 1.246 360 P CA 0.110 63.046 63.100 -0.273 0.000 0.795 360 P CB 1.394 32.985 31.700 -0.182 0.000 1.006 361 G N -1.702 107.059 108.800 -0.065 0.000 2.921 361 G HA2 0.733 4.692 3.960 -0.002 0.000 0.291 361 G HA3 0.733 4.692 3.960 -0.002 0.000 0.291 361 G C -0.563 174.367 174.900 0.049 0.000 1.370 361 G CA -0.528 44.573 45.100 0.001 0.000 0.847 361 G HN 0.821 nan 8.290 nan 0.000 0.532 362 G N -1.931 106.920 108.800 0.084 0.000 2.408 362 G HA2 0.387 4.345 3.960 -0.002 0.000 0.682 362 G HA3 0.387 4.345 3.960 -0.002 0.000 0.682 362 G C -0.867 174.164 174.900 0.217 0.000 1.303 362 G CA -0.422 44.755 45.100 0.130 0.000 0.966 362 G HN 1.398 nan 8.290 nan 0.000 0.560 363 F N 2.192 122.173 119.950 0.052 0.000 2.543 363 F HA 0.466 4.992 4.527 -0.002 0.000 0.375 363 F C 1.618 177.477 175.800 0.098 0.000 1.075 363 F CA 0.771 58.812 58.000 0.069 0.000 1.225 363 F CB 0.561 39.599 39.000 0.063 0.000 1.099 363 F HN 2.182 nan 8.300 nan 0.000 0.561 364 G N 3.862 112.670 108.800 0.013 0.000 2.162 364 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.260 364 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.260 364 G C -0.449 174.495 174.900 0.073 0.000 0.976 364 G CA 0.166 45.241 45.100 -0.043 0.000 0.655 364 G HN 0.758 nan 8.290 nan 0.000 0.533 365 V N 0.891 120.868 119.914 0.105 0.000 2.370 365 V HA 0.660 4.779 4.120 -0.002 0.000 0.279 365 V C 0.579 176.754 176.094 0.134 0.000 1.029 365 V CA -0.544 61.825 62.300 0.115 0.000 0.870 365 V CB 1.577 33.461 31.823 0.101 0.000 0.984 365 V HN 0.450 nan 8.190 nan 0.000 0.451 366 R N 5.097 125.688 120.500 0.151 0.000 2.476 366 R HA 0.325 4.664 4.340 -0.002 0.000 0.305 366 R C -1.425 175.024 176.300 0.249 0.000 0.965 366 R CA -0.578 55.617 56.100 0.159 0.000 0.867 366 R CB 1.379 31.734 30.300 0.091 0.000 1.176 366 R HN 0.848 nan 8.270 nan 0.000 0.447 367 W N 6.484 127.809 121.300 0.041 0.000 2.361 367 W HA 0.322 4.980 4.660 -0.003 0.000 0.314 367 W C -1.215 175.336 176.519 0.054 0.000 1.041 367 W CA -0.601 56.776 57.345 0.054 0.000 1.241 367 W CB 1.649 31.151 29.460 0.069 0.000 1.279 367 W HN 0.521 nan 8.180 nan 0.000 0.436 368 E N 4.885 124.762 120.200 -0.537 0.000 2.121 368 E HA 0.252 4.600 4.350 -0.002 0.000 0.255 368 E C -1.004 175.132 176.600 -0.774 0.000 0.906 368 E CA -0.136 55.969 56.400 -0.492 0.000 0.745 368 E CB 1.737 31.280 29.700 -0.261 0.000 1.155 368 E HN 0.310 nan 8.360 nan 0.000 0.424 369 S N 1.354 116.615 115.700 -0.731 0.000 2.543 369 S HA 0.173 4.642 4.470 -0.002 0.000 0.274 369 S C 0.319 174.774 174.600 -0.241 0.000 1.149 369 S CA -0.649 57.215 58.200 -0.560 0.000 0.866 369 S CB 0.600 63.260 63.200 -0.899 0.000 1.111 369 S HN 0.599 nan 8.310 nan 0.000 0.457 370 H N 3.206 122.123 119.070 -0.255 0.000 2.551 370 H HA 0.267 4.822 4.556 -0.003 0.000 0.266 370 H C 1.046 176.190 175.328 -0.307 0.000 0.964 370 H CA 0.271 56.189 56.048 -0.216 0.000 1.180 370 H CB -0.713 28.915 29.762 -0.224 0.000 1.408 370 H HN 0.670 nan 8.280 nan 0.000 0.563 371 I N -0.064 120.005 120.570 -0.835 0.000 2.836 371 I HA 0.312 4.481 4.170 -0.002 0.000 0.285 371 I C -0.550 175.194 176.117 -0.621 0.000 1.174 371 I CA -0.778 59.997 61.300 -0.875 0.000 1.405 371 I CB 0.508 38.080 38.000 -0.714 0.000 1.385 371 I HN 0.066 nan 8.210 nan 0.000 0.594 372 Y N 2.834 122.866 120.300 -0.447 0.000 2.670 372 Y HA 0.760 5.309 4.550 -0.001 0.000 0.334 372 Y C -0.510 175.407 175.900 0.029 0.000 1.185 372 Y CA -1.605 56.372 58.100 -0.204 0.000 1.053 372 Y CB 0.522 38.958 38.460 -0.039 0.000 1.298 372 Y HN 0.800 nan 8.280 nan 0.000 0.459 373 A N 1.052 124.107 122.820 0.391 0.000 2.491 373 A HA 0.467 4.785 4.320 -0.002 0.000 0.261 373 A C 1.313 179.080 177.584 0.304 0.000 1.101 373 A CA 0.870 53.092 52.037 0.309 0.000 0.772 373 A CB -1.377 17.800 19.000 0.295 0.000 1.043 373 A HN 2.204 nan 8.150 nan 0.000 0.501 374 G N 0.917 109.818 108.800 0.168 0.000 2.195 374 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.224 374 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.224 374 G C 0.116 175.047 174.900 0.051 0.000 0.990 374 G CA 0.301 45.489 45.100 0.146 0.000 0.639 374 G HN 1.444 nan 8.290 nan 0.000 0.514 375 Y N 2.764 122.868 120.300 -0.327 0.000 2.377 375 Y HA 0.559 5.108 4.550 -0.002 0.000 0.330 375 Y C 0.416 176.172 175.900 -0.241 0.000 1.108 375 Y CA 0.569 58.339 58.100 -0.550 0.000 1.308 375 Y CB 1.043 38.785 38.460 -1.197 0.000 1.216 375 Y HN 0.056 nan 8.280 nan 0.000 0.518 376 T N 6.771 120.800 114.554 -0.875 0.000 2.744 376 T HA 0.319 4.668 4.350 -0.002 0.000 0.291 376 T C -0.692 173.450 174.700 -0.929 0.000 0.957 376 T CA -0.609 61.105 62.100 -0.644 0.000 1.002 376 T CB 0.436 69.109 68.868 -0.325 0.000 0.919 376 T HN 0.465 nan 8.240 nan 0.000 0.468 377 V N 7.697 127.340 119.914 -0.452 0.000 2.439 377 V HA 0.202 4.320 4.120 -0.002 0.000 0.271 377 V C -1.941 174.116 176.094 -0.062 0.000 1.040 377 V CA -1.649 60.566 62.300 -0.142 0.000 1.002 377 V CB 0.085 31.928 31.823 0.033 0.000 1.000 377 V HN 0.695 nan 8.190 nan 0.000 0.477 378 P HA 0.247 nan 4.420 nan 0.000 0.274 378 P C -1.987 175.288 177.300 -0.042 0.000 1.231 378 P CA -1.699 61.451 63.100 0.084 0.000 0.790 378 P CB 0.285 32.217 31.700 0.387 0.000 0.951 379 P HA -0.035 nan 4.420 nan 0.000 0.241 379 P C 0.429 177.463 177.300 -0.444 0.000 1.191 379 P CA 1.069 63.928 63.100 -0.403 0.000 0.771 379 P CB -0.030 31.349 31.700 -0.536 0.000 0.929 380 Y N -1.460 118.648 120.300 -0.320 0.000 2.544 380 Y HA 0.084 4.633 4.550 -0.002 0.000 0.286 380 Y C 1.061 176.602 175.900 -0.600 0.000 1.141 380 Y CA 0.167 57.922 58.100 -0.575 0.000 1.299 380 Y CB -0.365 37.566 38.460 -0.880 0.000 1.030 380 Y HN -0.065 nan 8.280 nan 0.000 0.543 381 Y N -1.269 119.173 120.300 0.237 0.000 2.833 381 Y HA 0.326 4.876 4.550 0.000 0.000 0.319 381 Y C -0.079 175.894 175.900 0.123 0.000 1.254 381 Y CA -2.204 56.022 58.100 0.211 0.000 1.138 381 Y CB 0.187 38.800 38.460 0.256 0.000 1.352 381 Y HN -0.337 nan 8.280 nan 0.000 0.546 382 D N -0.147 120.418 120.400 0.275 0.000 2.419 382 D HA 0.037 4.676 4.640 -0.002 0.000 0.236 382 D C 0.985 177.380 176.300 0.159 0.000 1.165 382 D CA 0.740 54.832 54.000 0.153 0.000 0.882 382 D CB 0.903 41.761 40.800 0.096 0.000 1.201 382 D HN 0.558 nan 8.370 nan 0.000 0.443 383 S N 2.610 118.381 115.700 0.118 0.000 2.489 383 S HA -0.085 4.384 4.470 -0.002 0.000 0.228 383 S C 1.133 175.806 174.600 0.122 0.000 0.995 383 S CA -0.081 58.188 58.200 0.113 0.000 0.934 383 S CB -0.166 63.090 63.200 0.093 0.000 0.771 383 S HN 0.578 nan 8.310 nan 0.000 0.522 384 M N 2.755 122.425 119.600 0.117 0.000 2.251 384 M HA 0.261 4.740 4.480 -0.002 0.000 0.346 384 M C 0.559 176.947 176.300 0.147 0.000 1.499 384 M CA -0.010 55.356 55.300 0.111 0.000 1.128 384 M CB 0.437 33.086 32.600 0.082 0.000 1.809 384 M HN 0.507 nan 8.290 nan 0.000 0.464 385 I N 1.431 122.076 120.570 0.126 0.000 4.181 385 I HA 0.561 4.730 4.170 -0.002 0.000 0.331 385 I C 0.545 176.646 176.117 -0.026 0.000 1.312 385 I CA -0.281 61.089 61.300 0.116 0.000 1.146 385 I CB 0.452 38.490 38.000 0.064 0.000 1.074 385 I HN 0.625 nan 8.210 nan 0.000 0.402 386 G N 0.979 109.752 108.800 -0.045 0.000 2.601 386 G HA2 0.580 4.539 3.960 -0.002 0.000 0.291 386 G HA3 0.580 4.539 3.960 -0.002 0.000 0.291 386 G C -1.930 172.833 174.900 -0.229 0.000 1.456 386 G CA -0.815 44.104 45.100 -0.302 0.000 0.804 386 G HN 0.032 nan 8.290 nan 0.000 0.499 387 K N -0.058 120.085 120.400 -0.430 0.000 2.507 387 K HA 0.518 4.837 4.320 -0.002 0.000 0.252 387 K C -1.420 175.136 176.600 -0.074 0.000 0.943 387 K CA -0.706 55.480 56.287 -0.168 0.000 0.808 387 K CB 2.580 34.996 32.500 -0.141 0.000 1.142 387 K HN 0.317 nan 8.250 nan 0.000 0.426 388 L N 5.216 126.560 121.223 0.202 0.000 2.265 388 L HA 0.536 4.875 4.340 -0.002 0.000 0.289 388 L C -1.483 175.497 176.870 0.183 0.000 1.033 388 L CA -0.481 54.570 54.840 0.351 0.000 0.814 388 L CB 0.710 43.017 42.059 0.414 0.000 1.203 388 L HN 0.522 nan 8.230 nan 0.000 0.423 389 I N 5.013 125.679 120.570 0.160 0.000 2.389 389 I HA 0.415 4.584 4.170 -0.002 0.000 0.288 389 I C -0.696 175.496 176.117 0.126 0.000 0.999 389 I CA -0.020 61.346 61.300 0.110 0.000 1.129 389 I CB 1.626 39.660 38.000 0.057 0.000 1.288 389 I HN 0.494 nan 8.210 nan 0.000 0.444 390 C N 5.444 124.819 119.300 0.125 0.000 2.408 390 C HA 0.532 4.991 4.460 -0.002 0.000 0.321 390 C C -0.540 174.532 174.990 0.138 0.000 1.245 390 C CA -0.816 58.274 59.018 0.119 0.000 1.523 390 C CB 0.821 28.618 27.740 0.094 0.000 2.178 390 C HN 0.683 nan 8.230 nan 0.000 0.488 391 Y N 1.769 122.057 120.300 -0.019 0.000 2.446 391 Y HA 0.774 5.322 4.550 -0.003 0.000 0.338 391 Y C 0.180 176.023 175.900 -0.096 0.000 1.055 391 Y CA 0.077 58.151 58.100 -0.043 0.000 1.101 391 Y CB 1.496 39.916 38.460 -0.068 0.000 1.221 391 Y HN 0.815 nan 8.280 nan 0.000 0.460 392 G N 3.339 111.603 108.800 -0.893 0.000 2.695 392 G HA2 0.228 4.186 3.960 -0.002 0.000 0.290 392 G HA3 0.228 4.186 3.960 -0.002 0.000 0.290 392 G C -0.402 173.971 174.900 -0.878 0.000 1.410 392 G CA -0.585 44.087 45.100 -0.714 0.000 0.844 392 G HN 0.646 nan 8.290 nan 0.000 0.478 393 E N -0.554 119.386 120.200 -0.432 0.000 2.265 393 E HA -0.103 4.246 4.350 -0.002 0.000 0.196 393 E C 0.447 176.939 176.600 -0.181 0.000 0.996 393 E CA 1.238 57.498 56.400 -0.234 0.000 0.832 393 E CB -0.239 29.412 29.700 -0.083 0.000 0.756 393 E HN 0.522 nan 8.360 nan 0.000 0.491 394 N N -1.001 117.582 118.700 -0.195 0.000 2.774 394 N HA 0.180 4.919 4.740 -0.002 0.000 0.264 394 N C 0.255 175.635 175.510 -0.217 0.000 1.415 394 N CA -0.818 52.138 53.050 -0.158 0.000 0.815 394 N CB 1.128 39.536 38.487 -0.131 0.000 1.514 394 N HN -0.173 nan 8.380 nan 0.000 0.523 395 R N -0.572 119.717 120.500 -0.353 0.000 2.091 395 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 395 R C 0.207 176.300 176.300 -0.344 0.000 1.136 395 R CA 1.984 57.701 56.100 -0.638 0.000 0.959 395 R CB -0.410 29.335 30.300 -0.925 0.000 0.856 395 R HN 0.630 nan 8.270 nan 0.000 0.437 396 D N -0.332 119.918 120.400 -0.250 0.000 2.117 396 D HA -0.131 4.507 4.640 -0.002 0.000 0.197 396 D C 1.901 178.134 176.300 -0.111 0.000 0.987 396 D CA 1.213 55.117 54.000 -0.161 0.000 0.829 396 D CB -0.128 40.595 40.800 -0.128 0.000 0.961 396 D HN 0.104 nan 8.370 nan 0.000 0.460 397 V N 1.260 121.102 119.914 -0.121 0.000 2.358 397 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 397 V C 2.506 178.545 176.094 -0.091 0.000 1.047 397 V CA 1.635 63.876 62.300 -0.099 0.000 1.035 397 V CB -0.751 31.000 31.823 -0.120 0.000 0.658 397 V HN 0.173 nan 8.190 nan 0.000 0.452 398 A N 0.070 122.821 122.820 -0.116 0.000 1.908 398 A HA -0.199 4.119 4.320 -0.002 0.000 0.218 398 A C 2.182 179.777 177.584 0.018 0.000 1.181 398 A CA 2.056 54.061 52.037 -0.053 0.000 0.627 398 A CB -0.545 18.451 19.000 -0.007 0.000 0.818 398 A HN 0.509 nan 8.150 nan 0.000 0.445 399 I N -0.394 120.183 120.570 0.013 0.000 2.252 399 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 399 I C 2.979 179.136 176.117 0.066 0.000 1.102 399 I CA 0.975 62.327 61.300 0.086 0.000 1.385 399 I CB -0.350 37.701 38.000 0.085 0.000 1.064 399 I HN 0.355 nan 8.210 nan 0.000 0.414 400 A N 0.863 123.697 122.820 0.023 0.000 1.908 400 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 400 A C 2.393 179.994 177.584 0.028 0.000 1.181 400 A CA 1.630 53.680 52.037 0.022 0.000 0.627 400 A CB -0.586 18.415 19.000 0.002 0.000 0.818 400 A HN 0.319 nan 8.150 nan 0.000 0.445 401 R N -1.947 118.566 120.500 0.022 0.000 2.092 401 R HA -0.086 4.252 4.340 -0.002 0.000 0.231 401 R C 2.187 178.515 176.300 0.047 0.000 1.119 401 R CA 1.561 57.679 56.100 0.031 0.000 0.970 401 R CB -0.339 29.972 30.300 0.018 0.000 0.864 401 R HN 0.560 nan 8.270 nan 0.000 0.440 402 M N 1.388 121.024 119.600 0.060 0.000 2.117 402 M HA -0.150 4.329 4.480 -0.002 0.000 0.262 402 M C 1.582 177.917 176.300 0.057 0.000 1.065 402 M CA 1.788 57.132 55.300 0.073 0.000 1.114 402 M CB 0.019 32.678 32.600 0.098 0.000 1.361 402 M HN -0.115 nan 8.290 nan 0.000 0.408 403 K N -0.232 120.201 120.400 0.054 0.000 2.032 403 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 403 K C 1.825 178.442 176.600 0.029 0.000 1.048 403 K CA 2.059 58.371 56.287 0.042 0.000 0.927 403 K CB -0.521 32.006 32.500 0.045 0.000 0.712 403 K HN 0.586 nan 8.250 nan 0.000 0.441 404 N N 0.507 119.224 118.700 0.028 0.000 2.120 404 N HA -0.159 4.580 4.740 -0.002 0.000 0.188 404 N C 1.929 177.445 175.510 0.011 0.000 1.024 404 N CA 0.838 53.900 53.050 0.020 0.000 0.852 404 N CB -0.137 38.366 38.487 0.025 0.000 1.003 404 N HN 0.181 nan 8.380 nan 0.000 0.424 405 A N 1.454 124.284 122.820 0.017 0.000 1.902 405 A HA -0.074 4.244 4.320 -0.002 0.000 0.217 405 A C 2.168 179.737 177.584 -0.025 0.000 1.181 405 A CA 0.995 53.032 52.037 -0.001 0.000 0.623 405 A CB -0.737 18.280 19.000 0.029 0.000 0.818 405 A HN 0.168 nan 8.150 nan 0.000 0.443 406 L N -0.624 120.600 121.223 0.002 0.000 2.131 406 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 406 L C 2.744 179.604 176.870 -0.018 0.000 1.092 406 L CA 1.061 55.900 54.840 -0.001 0.000 0.759 406 L CB -0.385 41.687 42.059 0.023 0.000 0.903 406 L HN 0.409 nan 8.230 nan 0.000 0.435 407 Q N -0.212 119.580 119.800 -0.013 0.000 2.230 407 Q HA -0.155 4.183 4.340 -0.002 0.000 0.202 407 Q C 1.879 177.860 176.000 -0.031 0.000 0.963 407 Q CA 1.092 56.886 55.803 -0.016 0.000 0.866 407 Q CB 0.063 28.797 28.738 -0.007 0.000 0.931 407 Q HN 0.613 nan 8.270 nan 0.000 0.452 408 E N 0.158 120.333 120.200 -0.041 0.000 2.230 408 E HA -0.039 4.310 4.350 -0.002 0.000 0.192 408 E C 0.193 176.744 176.600 -0.083 0.000 0.987 408 E CA -0.261 56.114 56.400 -0.042 0.000 0.841 408 E CB 0.202 29.883 29.700 -0.032 0.000 0.783 408 E HN 0.031 nan 8.360 nan 0.000 0.481 409 L N 2.140 123.276 121.223 -0.145 0.000 2.500 409 L HA 0.100 4.439 4.340 -0.002 0.000 0.272 409 L C -0.623 176.162 176.870 -0.142 0.000 1.149 409 L CA 0.744 55.442 54.840 -0.237 0.000 0.897 409 L CB 0.136 42.055 42.059 -0.234 0.000 1.178 409 L HN -0.059 nan 8.230 nan 0.000 0.473 410 I N 7.030 127.495 120.570 -0.174 0.000 2.389 410 I HA 0.363 4.532 4.170 -0.002 0.000 0.288 410 I C -0.551 175.582 176.117 0.025 0.000 0.999 410 I CA -0.273 60.986 61.300 -0.069 0.000 1.129 410 I CB 1.201 39.163 38.000 -0.064 0.000 1.288 410 I HN 0.479 nan 8.210 nan 0.000 0.444 411 I N 5.504 126.136 120.570 0.102 0.000 2.521 411 I HA 0.291 4.460 4.170 -0.002 0.000 0.277 411 I C -1.112 175.075 176.117 0.116 0.000 1.054 411 I CA -0.504 60.913 61.300 0.195 0.000 1.117 411 I CB 1.083 39.220 38.000 0.229 0.000 1.217 411 I HN 0.414 nan 8.210 nan 0.000 0.469 412 D N 3.611 124.075 120.400 0.107 0.000 2.268 412 D HA 0.621 5.259 4.640 -0.002 0.000 0.249 412 D C 1.057 177.393 176.300 0.061 0.000 1.008 412 D CA 0.339 54.379 54.000 0.066 0.000 0.939 412 D CB 2.128 42.959 40.800 0.051 0.000 1.170 412 D HN 0.734 nan 8.370 nan 0.000 0.468 413 G N 0.120 108.943 108.800 0.038 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 0.312 175.221 174.900 0.016 0.000 1.003 413 G CA 0.392 45.507 45.100 0.025 0.000 0.622 413 G HN 0.621 nan 8.290 nan 0.000 0.507 414 I N -2.379 118.206 120.570 0.025 0.000 2.934 414 I HA 0.795 4.963 4.170 -0.002 0.000 0.306 414 I C -0.349 175.781 176.117 0.022 0.000 1.110 414 I CA -1.611 59.700 61.300 0.018 0.000 1.019 414 I CB 1.760 39.774 38.000 0.023 0.000 1.227 414 I HN -0.090 nan 8.210 nan 0.000 0.434 415 K N 2.403 122.809 120.400 0.010 0.000 2.249 415 K HA 0.514 4.833 4.320 -0.002 0.000 0.280 415 K C -0.168 176.444 176.600 0.020 0.000 1.033 415 K CA -0.347 55.942 56.287 0.004 0.000 0.946 415 K CB 1.406 33.894 32.500 -0.019 0.000 1.005 415 K HN 0.864 nan 8.250 nan 0.000 0.469 416 T N -1.693 112.876 114.554 0.026 0.000 2.864 416 T HA 0.219 4.567 4.350 -0.002 0.000 0.289 416 T C 0.359 175.081 174.700 0.036 0.000 1.082 416 T CA -1.025 61.104 62.100 0.048 0.000 1.009 416 T CB 0.997 69.913 68.868 0.080 0.000 1.234 416 T HN 0.583 nan 8.240 nan 0.000 0.526 417 N N 0.358 119.095 118.700 0.062 0.000 2.276 417 N HA 0.066 4.805 4.740 -0.002 0.000 0.212 417 N C 1.257 176.804 175.510 0.062 0.000 1.127 417 N CA -0.233 52.855 53.050 0.063 0.000 0.834 417 N CB -0.521 38.025 38.487 0.098 0.000 1.014 417 N HN 0.377 nan 8.380 nan 0.000 0.491 418 V N 0.792 120.742 119.914 0.061 0.000 2.332 418 V HA -0.239 3.879 4.120 -0.002 0.000 0.248 418 V C 1.648 177.763 176.094 0.035 0.000 1.055 418 V CA 2.039 64.372 62.300 0.056 0.000 1.038 418 V CB -0.428 31.426 31.823 0.052 0.000 0.651 418 V HN 0.253 nan 8.190 nan 0.000 0.450 419 D N -0.223 120.191 120.400 0.025 0.000 2.144 419 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 419 D C 1.934 178.246 176.300 0.020 0.000 0.984 419 D CA 1.135 55.145 54.000 0.016 0.000 0.834 419 D CB -0.306 40.497 40.800 0.006 0.000 0.955 419 D HN 0.378 nan 8.370 nan 0.000 0.465 420 L N 0.923 122.163 121.223 0.029 0.000 2.017 420 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 420 L C 1.990 178.874 176.870 0.023 0.000 1.073 420 L CA 1.682 56.547 54.840 0.042 0.000 0.745 420 L CB -0.572 41.537 42.059 0.082 0.000 0.894 420 L HN -0.106 nan 8.230 nan 0.000 0.432 421 Q N -0.091 119.721 119.800 0.021 0.000 2.096 421 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 421 Q C 2.390 178.377 176.000 -0.023 0.000 0.982 421 Q CA 2.266 58.065 55.803 -0.007 0.000 0.850 421 Q CB -0.422 28.329 28.738 0.022 0.000 0.901 421 Q HN 0.636 nan 8.270 nan 0.000 0.422 422 I N 0.276 120.847 120.570 0.002 0.000 2.226 422 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 422 I C 2.552 178.673 176.117 0.006 0.000 1.100 422 I CA 1.107 62.411 61.300 0.007 0.000 1.374 422 I CB -0.235 37.774 38.000 0.014 0.000 1.057 422 I HN 0.144 nan 8.210 nan 0.000 0.413 423 R N 0.526 121.031 120.500 0.008 0.000 2.096 423 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 423 R C 2.292 178.598 176.300 0.011 0.000 1.127 423 R CA 1.385 57.496 56.100 0.019 0.000 0.968 423 R CB -0.277 30.038 30.300 0.025 0.000 0.861 423 R HN 0.386 nan 8.270 nan 0.000 0.440 424 I N 0.175 120.719 120.570 -0.045 0.000 2.286 424 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 424 I C 2.186 178.166 176.117 -0.228 0.000 1.104 424 I CA 0.864 62.078 61.300 -0.142 0.000 1.397 424 I CB -0.165 37.684 38.000 -0.252 0.000 1.072 424 I HN 0.121 nan 8.210 nan 0.000 0.417 425 M N 0.259 119.760 119.600 -0.166 0.000 2.202 425 M HA -0.166 4.312 4.480 -0.002 0.000 0.262 425 M C 1.579 177.973 176.300 0.156 0.000 1.063 425 M CA 1.558 56.864 55.300 0.010 0.000 1.097 425 M CB -1.336 31.289 32.600 0.041 0.000 1.382 425 M HN 0.270 nan 8.290 nan 0.000 0.413 426 N N 0.581 119.338 118.700 0.095 0.000 2.398 426 N HA -0.036 4.703 4.740 -0.002 0.000 0.188 426 N C 0.143 175.729 175.510 0.128 0.000 1.122 426 N CA 0.174 53.286 53.050 0.103 0.000 0.866 426 N CB 0.077 38.604 38.487 0.066 0.000 0.970 426 N HN 0.390 nan 8.380 nan 0.000 0.462 427 D N 1.698 122.199 120.400 0.169 0.000 2.383 427 D HA -0.040 4.598 4.640 -0.002 0.000 0.252 427 D C 1.153 177.578 176.300 0.208 0.000 1.166 427 D CA 0.008 54.129 54.000 0.202 0.000 0.879 427 D CB 1.298 42.254 40.800 0.260 0.000 1.164 427 D HN 0.343 nan 8.370 nan 0.000 0.462 428 E N 3.574 123.862 120.200 0.147 0.000 2.153 428 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 428 E C 0.857 177.504 176.600 0.079 0.000 0.988 428 E CA 0.739 57.200 56.400 0.101 0.000 0.811 428 E CB -0.034 29.709 29.700 0.071 0.000 0.746 428 E HN 0.384 nan 8.360 nan 0.000 0.466 429 N N 0.563 119.298 118.700 0.059 0.000 2.142 429 N HA -0.124 4.614 4.740 -0.002 0.000 0.186 429 N C 1.678 177.147 175.510 -0.068 0.000 1.023 429 N CA 1.154 54.158 53.050 -0.077 0.000 0.852 429 N CB -0.465 37.847 38.487 -0.293 0.000 0.998 429 N HN 0.249 nan 8.380 nan 0.000 0.424 430 F N 2.287 122.160 119.950 -0.129 0.000 2.134 430 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 430 F C 2.393 178.178 175.800 -0.024 0.000 1.097 430 F CA 1.393 59.354 58.000 -0.065 0.000 1.264 430 F CB -0.087 38.919 39.000 0.010 0.000 1.001 430 F HN 0.007 nan 8.300 nan 0.000 0.479 431 Q N -0.914 118.854 119.800 -0.055 0.000 2.170 431 Q HA -0.257 4.082 4.340 -0.002 0.000 0.203 431 Q C 2.238 178.133 176.000 -0.176 0.000 0.976 431 Q CA 1.513 57.225 55.803 -0.152 0.000 0.858 431 Q CB -0.539 28.209 28.738 0.016 0.000 0.907 431 Q HN 0.591 nan 8.270 nan 0.000 0.433 432 H N -0.156 118.810 119.070 -0.173 0.000 2.357 432 H HA -0.007 4.548 4.556 -0.002 0.000 0.301 432 H C 0.636 175.843 175.328 -0.202 0.000 1.082 432 H CA 1.568 57.523 56.048 -0.155 0.000 1.342 432 H CB 0.196 29.893 29.762 -0.108 0.000 1.389 432 H HN 0.280 nan 8.280 nan 0.000 0.511 433 G N -1.850 106.851 108.800 -0.165 0.000 2.699 433 G HA2 0.081 4.039 3.960 -0.002 0.000 0.686 433 G HA3 0.081 4.039 3.960 -0.002 0.000 0.686 433 G C 0.640 175.514 174.900 -0.044 0.000 1.301 433 G CA 0.214 45.183 45.100 -0.218 0.000 0.816 433 G HN 1.061 nan 8.290 nan 0.000 0.595 434 G N -1.324 107.455 108.800 -0.036 0.000 2.136 434 G HA2 0.177 4.136 3.960 -0.002 0.000 0.242 434 G HA3 0.177 4.136 3.960 -0.002 0.000 0.242 434 G C 0.957 175.878 174.900 0.036 0.000 0.989 434 G CA 1.358 46.476 45.100 0.031 0.000 0.682 434 G HN 2.826 nan 8.290 nan 0.000 0.522 435 T N -0.377 114.171 114.554 -0.009 0.000 2.926 435 T HA 0.472 4.821 4.350 -0.002 0.000 0.307 435 T C 0.802 175.540 174.700 0.064 0.000 1.059 435 T CA 0.231 62.305 62.100 -0.044 0.000 1.122 435 T CB 1.316 70.032 68.868 -0.253 0.000 0.972 435 T HN 0.938 nan 8.240 nan 0.000 0.545 436 N N 1.897 120.655 118.700 0.096 0.000 2.364 436 N HA 0.215 4.954 4.740 -0.002 0.000 0.264 436 N C 1.401 176.951 175.510 0.067 0.000 1.263 436 N CA -0.695 52.409 53.050 0.090 0.000 0.959 436 N CB 0.037 38.576 38.487 0.087 0.000 1.204 436 N HN 0.793 nan 8.380 nan 0.000 0.550 437 I N -4.122 116.404 120.570 -0.073 0.000 2.567 437 I HA -0.140 4.029 4.170 -0.002 0.000 0.257 437 I C 0.751 176.731 176.117 -0.227 0.000 1.184 437 I CA 1.236 62.425 61.300 -0.186 0.000 1.451 437 I CB -0.504 37.294 38.000 -0.336 0.000 1.089 437 I HN 0.429 nan 8.210 nan 0.000 0.441 438 H N -0.786 118.326 119.070 0.070 0.000 2.553 438 H HA 0.041 4.595 4.556 -0.003 0.000 0.265 438 H C 1.610 176.975 175.328 0.062 0.000 0.964 438 H CA 0.491 56.563 56.048 0.041 0.000 1.156 438 H CB -0.189 29.593 29.762 0.034 0.000 1.411 438 H HN 0.451 nan 8.280 nan 0.000 0.558 439 Y N 1.720 122.075 120.300 0.091 0.000 2.128 439 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 439 Y C 2.384 178.316 175.900 0.053 0.000 1.154 439 Y CA 1.161 59.307 58.100 0.077 0.000 1.149 439 Y CB -0.376 38.133 38.460 0.082 0.000 0.976 439 Y HN 0.108 nan 8.280 nan 0.000 0.505 440 L N 0.816 122.031 121.223 -0.013 0.000 2.017 440 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 440 L C 2.105 178.877 176.870 -0.164 0.000 1.073 440 L CA 2.103 56.878 54.840 -0.109 0.000 0.745 440 L CB -0.893 41.163 42.059 -0.005 0.000 0.894 440 L HN 0.326 nan 8.230 nan 0.000 0.432 441 E N -0.791 119.342 120.200 -0.112 0.000 2.110 441 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 441 E C 2.085 178.618 176.600 -0.112 0.000 0.988 441 E CA 1.118 57.454 56.400 -0.108 0.000 0.804 441 E CB 0.006 29.663 29.700 -0.071 0.000 0.745 441 E HN 0.331 nan 8.360 nan 0.000 0.458 442 K N 1.138 121.456 120.400 -0.136 0.000 2.057 442 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 442 K C 1.928 178.406 176.600 -0.203 0.000 1.050 442 K CA 0.978 57.178 56.287 -0.146 0.000 0.935 442 K CB -0.080 32.346 32.500 -0.123 0.000 0.715 442 K HN -0.070 nan 8.250 nan 0.000 0.439 443 K N 0.645 120.829 120.400 -0.360 0.000 2.032 443 K HA -0.126 4.192 4.320 -0.002 0.000 0.209 443 K C 1.825 178.343 176.600 -0.136 0.000 1.048 443 K CA 1.359 57.458 56.287 -0.313 0.000 0.927 443 K CB -0.125 32.101 32.500 -0.457 0.000 0.712 443 K HN 0.061 nan 8.250 nan 0.000 0.441 444 L N -0.038 121.122 121.223 -0.105 0.000 2.141 444 L HA -0.048 4.291 4.340 -0.002 0.000 0.209 444 L C 2.533 179.396 176.870 -0.012 0.000 1.094 444 L CA 1.102 55.928 54.840 -0.023 0.000 0.763 444 L CB -0.478 41.583 42.059 0.004 0.000 0.908 444 L HN 0.392 nan 8.230 nan 0.000 0.437 445 G N 0.105 108.880 108.800 -0.041 0.000 2.421 445 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.217 445 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.217 445 G C 0.857 175.744 174.900 -0.021 0.000 1.143 445 G CA 0.063 45.147 45.100 -0.026 0.000 0.784 445 G HN 0.090 nan 8.290 nan 0.000 0.541 446 L N -0.232 120.972 121.223 -0.033 0.000 2.421 446 L HA 0.686 5.024 4.340 -0.002 0.000 0.263 446 L C 0.532 177.396 176.870 -0.010 0.000 1.122 446 L CA -0.202 54.624 54.840 -0.022 0.000 0.804 446 L CB 1.257 43.299 42.059 -0.029 0.000 1.150 446 L HN 0.420 nan 8.230 nan 0.000 0.457 447 Q N 0.000 119.798 119.800 -0.003 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