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 2w6o_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 EKKLG 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 3.002 124.231 121.223 0.010 0.000 2.540 2 L HA 0.046 4.482 4.340 0.160 0.000 0.276 2 L C 0.874 177.757 176.870 0.021 0.000 1.212 2 L CA 0.363 55.213 54.840 0.017 0.000 0.893 2 L CB 0.113 42.184 42.059 0.020 0.000 1.138 2 L HN 0.870 nan 8.230 nan 0.000 0.491 3 D N 2.414 122.829 120.400 0.025 0.000 2.084 3 D HA -0.095 4.641 4.640 0.160 0.000 0.196 3 D C 0.550 176.868 176.300 0.031 0.000 0.985 3 D CA 1.404 55.419 54.000 0.025 0.000 0.826 3 D CB 0.374 41.189 40.800 0.025 0.000 0.978 3 D HN 0.445 nan 8.370 nan 0.000 0.456 4 K N -0.115 120.310 120.400 0.042 0.000 2.588 4 K HA 0.319 4.735 4.320 0.160 0.000 0.250 4 K C -1.490 175.144 176.600 0.056 0.000 0.972 4 K CA -0.744 55.571 56.287 0.046 0.000 0.821 4 K CB 1.191 33.721 32.500 0.050 0.000 1.249 4 K HN 0.227 nan 8.250 nan 0.000 0.442 5 I N 0.736 121.333 120.570 0.045 0.000 2.797 5 I HA 0.587 4.853 4.170 0.160 0.000 0.307 5 I C -1.095 175.040 176.117 0.031 0.000 1.033 5 I CA -0.971 60.353 61.300 0.042 0.000 1.071 5 I CB 2.114 40.139 38.000 0.042 0.000 1.255 5 I HN 0.193 nan 8.210 nan 0.000 0.445 6 V N 5.844 125.765 119.914 0.012 0.000 2.439 6 V HA 0.355 4.572 4.120 0.160 0.000 0.282 6 V C 0.228 176.344 176.094 0.037 0.000 1.039 6 V CA -0.372 61.935 62.300 0.012 0.000 0.913 6 V CB 1.403 33.205 31.823 -0.035 0.000 0.983 6 V HN 0.526 nan 8.190 nan 0.000 0.460 7 I N 4.557 125.156 120.570 0.048 0.000 2.276 7 I HA 0.292 4.558 4.170 0.160 0.000 0.290 7 I C 1.069 177.214 176.117 0.046 0.000 1.109 7 I CA -0.098 61.217 61.300 0.024 0.000 1.229 7 I CB 1.088 39.078 38.000 -0.015 0.000 1.452 7 I HN 0.699 nan 8.210 nan 0.000 0.497 8 A N 5.895 128.752 122.820 0.062 0.000 2.958 8 A HA 0.195 4.611 4.320 0.160 0.000 0.247 8 A C 0.349 177.962 177.584 0.049 0.000 1.679 8 A CA 0.248 52.333 52.037 0.080 0.000 1.345 8 A CB -0.731 18.350 19.000 0.134 0.000 1.013 8 A HN 0.768 nan 8.150 nan 0.000 0.641 9 N N -0.182 118.509 118.700 -0.015 0.000 3.439 9 N HA 0.499 5.335 4.740 0.160 0.000 0.313 9 N C -0.678 174.665 175.510 -0.278 0.000 1.598 9 N CA -0.437 52.537 53.050 -0.126 0.000 0.830 9 N CB 1.438 39.805 38.487 -0.199 0.000 1.849 9 N HN 0.612 nan 8.380 nan 0.000 0.598 10 R N -1.213 119.040 120.500 -0.410 0.000 2.870 10 R HA 0.721 5.157 4.340 0.160 0.000 0.262 10 R C 0.529 176.529 176.300 -0.499 0.000 1.112 10 R CA -0.091 55.736 56.100 -0.455 0.000 0.976 10 R CB 0.034 29.899 30.300 -0.724 0.000 1.261 10 R HN 0.664 nan 8.270 nan 0.000 0.453 11 G N 0.844 109.293 108.800 -0.585 0.000 2.547 11 G HA2 -0.447 3.609 3.960 0.160 0.000 0.271 11 G HA3 -0.447 3.609 3.960 0.160 0.000 0.271 11 G C 0.606 175.166 174.900 -0.566 0.000 1.209 11 G CA 0.977 45.547 45.100 -0.884 0.000 0.959 11 G HN 0.970 nan 8.290 nan 0.000 0.563 12 E N -0.377 119.689 120.200 -0.222 0.000 2.112 12 E HA 0.162 4.609 4.350 0.160 0.000 0.190 12 E C 2.483 178.987 176.600 -0.160 0.000 0.979 12 E CA 1.734 58.103 56.400 -0.052 0.000 0.814 12 E CB -0.163 29.544 29.700 0.013 0.000 0.762 12 E HN 0.710 nan 8.360 nan 0.000 0.460 13 I N 1.012 121.442 120.570 -0.234 0.000 2.394 13 I HA -0.020 4.246 4.170 0.160 0.000 0.251 13 I C 2.163 178.039 176.117 -0.402 0.000 1.136 13 I CA 1.065 62.180 61.300 -0.309 0.000 1.425 13 I CB -0.661 36.984 38.000 -0.592 0.000 1.079 13 I HN 0.240 nan 8.210 nan 0.000 0.425 14 A N 0.138 122.647 122.820 -0.519 0.000 1.877 14 A HA -0.206 4.210 4.320 0.160 0.000 0.216 14 A C 2.244 179.481 177.584 -0.578 0.000 1.186 14 A CA 1.954 53.564 52.037 -0.712 0.000 0.620 14 A CB -1.175 17.070 19.000 -1.260 0.000 0.822 14 A HN 0.469 nan 8.150 nan 0.000 0.443 15 L N -0.116 120.857 121.223 -0.416 0.000 2.012 15 L HA -0.162 4.274 4.340 0.160 0.000 0.210 15 L C 2.413 179.214 176.870 -0.115 0.000 1.073 15 L CA 2.667 57.426 54.840 -0.135 0.000 0.748 15 L CB -0.731 41.297 42.059 -0.052 0.000 0.891 15 L HN 0.431 nan 8.230 nan 0.000 0.431 16 R N 0.137 120.555 120.500 -0.136 0.000 2.112 16 R HA -0.191 4.245 4.340 0.160 0.000 0.242 16 R C 2.137 178.368 176.300 -0.115 0.000 1.137 16 R CA 2.507 58.556 56.100 -0.085 0.000 0.944 16 R CB -0.938 29.342 30.300 -0.034 0.000 0.857 16 R HN 0.553 nan 8.270 nan 0.000 0.435 17 I N 0.183 120.625 120.570 -0.212 0.000 2.493 17 I HA -0.172 4.094 4.170 0.160 0.000 0.254 17 I C 2.208 178.247 176.117 -0.130 0.000 1.160 17 I CA 0.672 61.828 61.300 -0.240 0.000 1.445 17 I CB -0.198 37.530 38.000 -0.453 0.000 1.086 17 I HN 0.213 nan 8.210 nan 0.000 0.433 18 L N 0.768 121.931 121.223 -0.100 0.000 2.046 18 L HA -0.213 4.224 4.340 0.160 0.000 0.208 18 L C 2.718 179.581 176.870 -0.012 0.000 1.077 18 L CA 1.690 56.515 54.840 -0.024 0.000 0.747 18 L CB -0.258 41.822 42.059 0.035 0.000 0.896 18 L HN 0.070 nan 8.230 nan 0.000 0.432 19 R N -0.463 120.027 120.500 -0.017 0.000 2.073 19 R HA -0.116 4.320 4.340 0.160 0.000 0.234 19 R C 2.363 178.660 176.300 -0.005 0.000 1.134 19 R CA 1.318 57.416 56.100 -0.003 0.000 0.952 19 R CB -0.697 29.604 30.300 0.002 0.000 0.850 19 R HN 0.536 nan 8.270 nan 0.000 0.433 20 A N 0.756 123.566 122.820 -0.017 0.000 1.865 20 A HA -0.236 4.180 4.320 0.160 0.000 0.217 20 A C 2.415 179.996 177.584 -0.005 0.000 1.191 20 A CA 1.761 53.791 52.037 -0.012 0.000 0.623 20 A CB -1.093 17.891 19.000 -0.027 0.000 0.826 20 A HN 0.491 nan 8.150 nan 0.000 0.444 21 C N -0.791 118.504 119.300 -0.009 0.000 2.413 21 C HA -0.122 4.434 4.460 0.160 0.000 0.277 21 C C 2.722 177.716 174.990 0.006 0.000 1.228 21 C CA 1.384 60.404 59.018 0.003 0.000 1.731 21 C CB -1.176 26.567 27.740 0.004 0.000 2.042 21 C HN 0.632 nan 8.230 nan 0.000 0.468 22 K N 0.527 120.930 120.400 0.006 0.000 2.074 22 K HA -0.213 4.204 4.320 0.160 0.000 0.209 22 K C 1.878 178.483 176.600 0.009 0.000 1.048 22 K CA 1.744 58.037 56.287 0.009 0.000 0.926 22 K CB -0.280 32.226 32.500 0.010 0.000 0.713 22 K HN 0.608 nan 8.250 nan 0.000 0.444 23 E N 0.384 120.589 120.200 0.008 0.000 2.204 23 E HA -0.133 4.313 4.350 0.160 0.000 0.195 23 E C 1.576 178.181 176.600 0.008 0.000 0.990 23 E CA 0.722 57.127 56.400 0.009 0.000 0.821 23 E CB 0.079 29.784 29.700 0.009 0.000 0.750 23 E HN 0.249 nan 8.360 nan 0.000 0.477 24 L N -0.724 120.504 121.223 0.007 0.000 2.592 24 L HA 0.176 4.612 4.340 0.160 0.000 0.227 24 L C 1.191 178.066 176.870 0.008 0.000 1.127 24 L CA 0.222 55.066 54.840 0.007 0.000 0.884 24 L CB 0.347 42.410 42.059 0.007 0.000 1.065 24 L HN 0.260 nan 8.230 nan 0.000 0.457 25 G N 0.995 109.800 108.800 0.009 0.000 2.143 25 G HA2 -0.277 3.779 3.960 0.160 0.000 0.248 25 G HA3 -0.277 3.779 3.960 0.160 0.000 0.248 25 G C 0.159 175.066 174.900 0.011 0.000 0.991 25 G CA -0.146 44.960 45.100 0.009 0.000 0.689 25 G HN 0.290 nan 8.290 nan 0.000 0.522 26 I N 0.495 121.073 120.570 0.013 0.000 2.365 26 I HA 0.295 4.561 4.170 0.160 0.000 0.291 26 I C 0.779 176.907 176.117 0.018 0.000 1.004 26 I CA -0.655 60.655 61.300 0.016 0.000 1.311 26 I CB 1.167 39.177 38.000 0.017 0.000 1.401 26 I HN -0.044 nan 8.210 nan 0.000 0.491 27 K N 4.113 124.525 120.400 0.021 0.000 2.350 27 K HA 0.249 4.666 4.320 0.160 0.000 0.279 27 K C -0.012 176.604 176.600 0.026 0.000 1.027 27 K CA -0.265 56.035 56.287 0.022 0.000 0.969 27 K CB 0.721 33.235 32.500 0.023 0.000 0.954 27 K HN 0.657 nan 8.250 nan 0.000 0.474 28 T N -1.464 113.105 114.554 0.026 0.000 2.859 28 T HA 0.489 4.935 4.350 0.160 0.000 0.281 28 T C -0.275 174.446 174.700 0.035 0.000 1.005 28 T CA -0.939 61.181 62.100 0.033 0.000 1.025 28 T CB 1.213 70.103 68.868 0.037 0.000 0.977 28 T HN 0.137 nan 8.240 nan 0.000 0.458 29 V N 2.013 121.952 119.914 0.042 0.000 2.407 29 V HA 0.693 4.909 4.120 0.160 0.000 0.291 29 V C 0.180 176.314 176.094 0.067 0.000 1.018 29 V CA -1.077 61.249 62.300 0.043 0.000 0.842 29 V CB 1.249 33.091 31.823 0.031 0.000 0.996 29 V HN 1.260 nan 8.190 nan 0.000 0.426 30 A N 5.204 128.067 122.820 0.072 0.000 2.260 30 A HA 0.727 5.143 4.320 0.160 0.000 0.312 30 A C -0.156 177.522 177.584 0.157 0.000 1.321 30 A CA -0.469 51.639 52.037 0.118 0.000 0.928 30 A CB 0.788 19.763 19.000 -0.042 0.000 1.158 30 A HN 1.264 nan 8.150 nan 0.000 0.542 31 V N 2.314 122.312 119.914 0.140 0.000 2.407 31 V HA 0.822 5.038 4.120 0.160 0.000 0.278 31 V C -0.452 175.715 176.094 0.121 0.000 1.037 31 V CA -0.368 61.953 62.300 0.035 0.000 0.900 31 V CB 0.204 32.008 31.823 -0.031 0.000 0.983 31 V HN 1.078 nan 8.190 nan 0.000 0.459 32 H N 1.719 120.763 119.070 -0.044 0.000 2.980 32 H HA 0.821 5.472 4.556 0.158 0.000 0.367 32 H C -0.008 175.169 175.328 -0.252 0.000 1.206 32 H CA -0.208 55.825 56.048 -0.025 0.000 1.126 32 H CB 1.137 30.933 29.762 0.057 0.000 1.838 32 H HN 0.845 nan 8.280 nan 0.000 0.552 33 S N 0.367 115.922 115.700 -0.242 0.000 2.617 33 S HA 0.075 4.642 4.470 0.160 0.000 0.259 33 S C 1.143 175.800 174.600 0.095 0.000 1.301 33 S CA -0.155 57.930 58.200 -0.192 0.000 0.984 33 S CB 0.749 63.898 63.200 -0.085 0.000 0.954 33 S HN 0.974 nan 8.310 nan 0.000 0.572 34 S N -0.328 115.390 115.700 0.030 0.000 2.481 34 S HA 0.093 4.659 4.470 0.160 0.000 0.231 34 S C 1.518 176.199 174.600 0.136 0.000 0.996 34 S CA 0.245 58.494 58.200 0.082 0.000 0.942 34 S CB -0.720 62.483 63.200 0.004 0.000 0.768 34 S HN 1.029 nan 8.310 nan 0.000 0.520 35 A N 0.878 123.805 122.820 0.178 0.000 2.238 35 A HA 0.240 4.656 4.320 0.160 0.000 0.210 35 A C 1.103 178.870 177.584 0.305 0.000 1.179 35 A CA 0.359 52.557 52.037 0.268 0.000 0.827 35 A CB 0.042 19.281 19.000 0.399 0.000 0.856 35 A HN 0.360 nan 8.150 nan 0.000 0.488 36 D N -0.734 119.840 120.400 0.289 0.000 2.462 36 D HA 0.150 4.887 4.640 0.160 0.000 0.221 36 D C 1.446 177.788 176.300 0.069 0.000 1.173 36 D CA -0.056 54.091 54.000 0.245 0.000 0.831 36 D CB 0.101 41.071 40.800 0.283 0.000 1.001 36 D HN 0.345 nan 8.370 nan 0.000 0.499 37 R N 0.362 120.876 120.500 0.024 0.000 2.159 37 R HA -0.073 4.363 4.340 0.160 0.000 0.237 37 R C 0.414 176.658 176.300 -0.094 0.000 1.131 37 R CA 0.906 56.894 56.100 -0.187 0.000 0.982 37 R CB 0.165 30.451 30.300 -0.024 0.000 0.868 37 R HN 0.028 nan 8.270 nan 0.000 0.453 38 D N 0.364 120.820 120.400 0.093 0.000 2.358 38 D HA 0.095 4.831 4.640 0.160 0.000 0.224 38 D C 0.015 176.528 176.300 0.355 0.000 1.123 38 D CA 0.070 54.205 54.000 0.224 0.000 0.833 38 D CB 0.172 41.159 40.800 0.311 0.000 0.946 38 D HN 0.107 nan 8.370 nan 0.000 0.505 39 L N 1.052 122.395 121.223 0.200 0.000 2.490 39 L HA 0.007 4.443 4.340 0.160 0.000 0.274 39 L C 2.026 178.936 176.870 0.067 0.000 1.201 39 L CA -0.031 54.886 54.840 0.128 0.000 0.869 39 L CB 0.855 42.956 42.059 0.071 0.000 1.123 39 L HN -0.154 nan 8.230 nan 0.000 0.484 40 K N 2.104 122.576 120.400 0.121 0.000 2.034 40 K HA -0.266 4.150 4.320 0.160 0.000 0.214 40 K C 2.164 178.776 176.600 0.020 0.000 1.051 40 K CA 2.119 58.451 56.287 0.075 0.000 0.931 40 K CB -0.131 32.435 32.500 0.110 0.000 0.715 40 K HN 0.829 nan 8.250 nan 0.000 0.446 41 H N -0.531 118.520 119.070 -0.033 0.000 2.423 41 H HA -0.042 4.615 4.556 0.169 0.000 0.297 41 H C 1.881 177.185 175.328 -0.040 0.000 1.075 41 H CA 1.389 57.411 56.048 -0.044 0.000 1.342 41 H CB -0.495 29.227 29.762 -0.066 0.000 1.395 41 H HN 0.095 nan 8.280 nan 0.000 0.530 42 V N 1.856 121.273 119.914 -0.829 0.000 2.343 42 V HA -0.233 3.983 4.120 0.160 0.000 0.247 42 V C 3.047 178.979 176.094 -0.270 0.000 1.051 42 V CA 1.582 63.537 62.300 -0.575 0.000 1.036 42 V CB -0.579 30.924 31.823 -0.533 0.000 0.654 42 V HN 0.289 nan 8.190 nan 0.000 0.451 43 L N -0.936 120.176 121.223 -0.185 0.000 2.291 43 L HA -0.089 4.347 4.340 0.160 0.000 0.214 43 L C 2.166 178.984 176.870 -0.087 0.000 1.120 43 L CA 1.113 55.884 54.840 -0.115 0.000 0.799 43 L CB -0.402 41.597 42.059 -0.100 0.000 0.925 43 L HN 0.303 nan 8.230 nan 0.000 0.446 44 L N -0.498 120.678 121.223 -0.080 0.000 2.307 44 L HA 0.177 4.613 4.340 0.160 0.000 0.211 44 L C 1.522 178.373 176.870 -0.031 0.000 1.099 44 L CA -0.331 54.485 54.840 -0.040 0.000 0.816 44 L CB -0.311 41.742 42.059 -0.011 0.000 0.952 44 L HN 0.108 nan 8.230 nan 0.000 0.455 45 A N 0.441 123.230 122.820 -0.051 0.000 2.520 45 A HA -0.055 4.361 4.320 0.160 0.000 0.235 45 A C 0.812 178.387 177.584 -0.014 0.000 1.065 45 A CA -0.075 51.949 52.037 -0.023 0.000 0.764 45 A CB 0.118 19.097 19.000 -0.035 0.000 1.002 45 A HN 0.235 nan 8.150 nan 0.000 0.502 46 D N 0.569 120.970 120.400 0.002 0.000 2.178 46 D HA -0.041 4.696 4.640 0.160 0.000 0.201 46 D C 0.269 176.572 176.300 0.006 0.000 0.980 46 D CA 1.464 55.466 54.000 0.004 0.000 0.842 46 D CB 0.236 41.042 40.800 0.011 0.000 0.948 46 D HN 0.746 nan 8.370 nan 0.000 0.472 47 E N -0.719 119.487 120.200 0.010 0.000 2.331 47 E HA 0.339 4.786 4.350 0.160 0.000 0.275 47 E C -0.842 175.774 176.600 0.026 0.000 0.895 47 E CA -0.515 55.895 56.400 0.017 0.000 0.753 47 E CB 2.512 32.225 29.700 0.021 0.000 1.216 47 E HN -0.042 nan 8.360 nan 0.000 0.434 48 T N -1.470 113.109 114.554 0.042 0.000 2.863 48 T HA 0.716 5.162 4.350 0.160 0.000 0.285 48 T C -0.637 174.111 174.700 0.081 0.000 1.009 48 T CA -0.692 61.466 62.100 0.097 0.000 0.989 48 T CB 1.280 70.224 68.868 0.126 0.000 1.004 48 T HN 0.133 nan 8.240 nan 0.000 0.455 49 V N 1.643 121.575 119.914 0.031 0.000 2.638 49 V HA 0.456 4.673 4.120 0.160 0.000 0.306 49 V C 0.142 175.998 176.094 -0.398 0.000 1.052 49 V CA -1.201 61.038 62.300 -0.103 0.000 0.885 49 V CB 1.630 33.402 31.823 -0.085 0.000 0.999 49 V HN 1.274 nan 8.190 nan 0.000 0.424 50 C N 6.351 125.400 119.300 -0.418 0.000 2.482 50 C HA 0.476 5.033 4.460 0.160 0.000 0.378 50 C C 1.632 176.409 174.990 -0.354 0.000 1.284 50 C CA -0.260 58.410 59.018 -0.581 0.000 1.826 50 C CB -1.170 26.381 27.740 -0.315 0.000 2.473 50 C HN 0.892 nan 8.230 nan 0.000 0.562 51 I N 4.170 124.507 120.570 -0.389 0.000 3.956 51 I HA 0.532 4.798 4.170 0.160 0.000 0.333 51 I C 0.859 176.819 176.117 -0.262 0.000 1.302 51 I CA 0.470 61.599 61.300 -0.285 0.000 1.122 51 I CB -0.452 37.377 38.000 -0.285 0.000 1.013 51 I HN 0.776 nan 8.210 nan 0.000 0.405 52 G N 1.397 110.036 108.800 -0.268 0.000 2.356 52 G HA2 0.163 4.219 3.960 0.160 0.000 0.288 52 G HA3 0.163 4.219 3.960 0.160 0.000 0.288 52 G C -3.225 171.562 174.900 -0.190 0.000 1.302 52 G CA -0.713 44.265 45.100 -0.203 0.000 0.887 52 G HN -0.081 nan 8.290 nan 0.000 0.521 53 P HA 0.355 nan 4.420 nan 0.000 0.272 53 P C 1.238 178.429 177.300 -0.181 0.000 1.254 53 P CA 0.819 63.832 63.100 -0.146 0.000 0.795 53 P CB 0.544 32.166 31.700 -0.130 0.000 1.022 54 A N 0.502 123.177 122.820 -0.242 0.000 1.917 54 A HA -0.052 4.365 4.320 0.160 0.000 0.219 54 A C -1.131 176.239 177.584 -0.357 0.000 1.182 54 A CA 1.441 53.242 52.037 -0.394 0.000 0.633 54 A CB -2.558 15.878 19.000 -0.939 0.000 0.819 54 A HN 0.542 nan 8.150 nan 0.000 0.448 55 P HA 0.198 nan 4.420 nan 0.000 0.271 55 P C 0.569 177.856 177.300 -0.022 0.000 1.216 55 P CA 0.256 63.254 63.100 -0.169 0.000 0.771 55 P CB 1.024 32.650 31.700 -0.123 0.000 0.864 56 S N 1.790 117.565 115.700 0.124 0.000 2.383 56 S HA -0.149 4.417 4.470 0.160 0.000 0.229 56 S C 1.880 176.506 174.600 0.043 0.000 1.030 56 S CA 1.194 59.522 58.200 0.212 0.000 1.002 56 S CB -0.825 62.609 63.200 0.390 0.000 0.829 56 S HN 0.429 nan 8.310 nan 0.000 0.467 57 V N 1.542 121.476 119.914 0.032 0.000 2.469 57 V HA -0.156 4.061 4.120 0.160 0.000 0.251 57 V C 1.634 177.698 176.094 -0.049 0.000 1.064 57 V CA 1.800 64.099 62.300 -0.002 0.000 1.066 57 V CB -0.328 31.497 31.823 0.004 0.000 0.667 57 V HN 0.422 nan 8.190 nan 0.000 0.461 58 K N -0.455 119.900 120.400 -0.075 0.000 2.367 58 K HA 0.134 4.551 4.320 0.160 0.000 0.194 58 K C 1.631 178.133 176.600 -0.164 0.000 1.027 58 K CA 0.763 56.988 56.287 -0.104 0.000 1.075 58 K CB 0.363 32.803 32.500 -0.099 0.000 0.845 58 K HN 0.705 nan 8.250 nan 0.000 0.529 59 S N -0.673 114.899 115.700 -0.215 0.000 3.214 59 S HA 0.028 4.594 4.470 0.160 0.000 0.182 59 S C 1.515 175.837 174.600 -0.463 0.000 0.728 59 S CA -0.297 57.665 58.200 -0.397 0.000 0.814 59 S CB -0.642 62.219 63.200 -0.565 0.000 0.859 59 S HN 0.103 nan 8.310 nan 0.000 0.647 60 Y N 1.864 121.964 120.300 -0.334 0.000 2.571 60 Y HA 0.396 5.045 4.550 0.165 0.000 0.294 60 Y C 1.665 177.278 175.900 -0.479 0.000 1.141 60 Y CA 0.312 58.072 58.100 -0.568 0.000 1.308 60 Y CB -0.397 37.329 38.460 -1.224 0.000 1.002 60 Y HN 0.217 nan 8.280 nan 0.000 0.551 61 L N -0.176 120.933 121.223 -0.190 0.000 2.728 61 L HA 0.135 4.572 4.340 0.160 0.000 0.238 61 L C 0.558 177.345 176.870 -0.138 0.000 1.143 61 L CA -0.070 54.694 54.840 -0.128 0.000 0.937 61 L CB 0.066 42.116 42.059 -0.015 0.000 1.225 61 L HN 0.031 nan 8.230 nan 0.000 0.507 62 N N 1.323 119.925 118.700 -0.162 0.000 2.719 62 N HA 0.176 5.012 4.740 0.160 0.000 0.243 62 N C 1.071 176.522 175.510 -0.099 0.000 1.104 62 N CA 0.045 53.023 53.050 -0.120 0.000 0.981 62 N CB 0.610 39.018 38.487 -0.131 0.000 1.290 62 N HN 0.202 nan 8.380 nan 0.000 0.513 63 I N 3.544 124.079 120.570 -0.058 0.000 2.091 63 I HA -0.222 4.044 4.170 0.160 0.000 0.239 63 I C -0.676 175.508 176.117 0.112 0.000 1.061 63 I CA 1.207 62.550 61.300 0.071 0.000 1.317 63 I CB -1.188 36.926 38.000 0.189 0.000 1.031 63 I HN 0.367 nan 8.210 nan 0.000 0.401 64 P HA -0.200 nan 4.420 nan 0.000 0.216 64 P C 1.478 178.791 177.300 0.023 0.000 1.153 64 P CA 2.022 65.151 63.100 0.048 0.000 0.858 64 P CB -0.075 31.639 31.700 0.023 0.000 0.789 65 A N -0.892 121.920 122.820 -0.015 0.000 1.902 65 A HA -0.182 4.234 4.320 0.160 0.000 0.217 65 A C 2.213 179.772 177.584 -0.042 0.000 1.181 65 A CA 1.498 53.508 52.037 -0.046 0.000 0.623 65 A CB -1.639 17.305 19.000 -0.093 0.000 0.818 65 A HN 0.120 nan 8.150 nan 0.000 0.443 66 I N -0.645 119.912 120.570 -0.023 0.000 2.226 66 I HA -0.251 4.015 4.170 0.160 0.000 0.245 66 I C 2.254 178.364 176.117 -0.011 0.000 1.100 66 I CA 1.344 62.643 61.300 -0.003 0.000 1.374 66 I CB -0.244 37.790 38.000 0.055 0.000 1.057 66 I HN 0.279 nan 8.210 nan 0.000 0.413 67 I N -0.076 120.511 120.570 0.029 0.000 2.252 67 I HA -0.246 4.020 4.170 0.160 0.000 0.245 67 I C 2.540 178.675 176.117 0.030 0.000 1.102 67 I CA 1.150 62.439 61.300 -0.018 0.000 1.385 67 I CB -0.259 37.790 38.000 0.080 0.000 1.064 67 I HN 0.119 nan 8.210 nan 0.000 0.414 68 S N 0.909 116.631 115.700 0.037 0.000 2.370 68 S HA -0.230 4.337 4.470 0.160 0.000 0.226 68 S C 2.265 176.878 174.600 0.021 0.000 1.033 68 S CA 1.392 59.614 58.200 0.037 0.000 1.011 68 S CB -0.557 62.650 63.200 0.013 0.000 0.852 68 S HN 0.553 nan 8.310 nan 0.000 0.457 69 A N 1.647 124.457 122.820 -0.016 0.000 1.898 69 A HA 0.191 4.607 4.320 0.160 0.000 0.216 69 A C 2.390 179.961 177.584 -0.021 0.000 1.181 69 A CA 1.593 53.613 52.037 -0.028 0.000 0.620 69 A CB -1.102 17.864 19.000 -0.056 0.000 0.819 69 A HN 0.532 nan 8.150 nan 0.000 0.442 70 A N -0.403 122.368 122.820 -0.081 0.000 1.933 70 A HA -0.149 4.267 4.320 0.160 0.000 0.218 70 A C 1.920 179.595 177.584 0.151 0.000 1.175 70 A CA 1.735 53.694 52.037 -0.130 0.000 0.628 70 A CB -0.442 18.135 19.000 -0.704 0.000 0.814 70 A HN 0.628 nan 8.150 nan 0.000 0.444 71 E N -0.583 119.751 120.200 0.224 0.000 2.028 71 E HA -0.120 4.326 4.350 0.160 0.000 0.191 71 E C 1.925 178.606 176.600 0.134 0.000 0.988 71 E CA 1.126 57.683 56.400 0.263 0.000 0.799 71 E CB -0.211 29.612 29.700 0.205 0.000 0.755 71 E HN 0.672 nan 8.360 nan 0.000 0.447 72 I N 1.020 121.639 120.570 0.081 0.000 2.286 72 I HA -0.231 4.036 4.170 0.160 0.000 0.248 72 I C 2.109 178.255 176.117 0.048 0.000 1.115 72 I CA 1.660 62.989 61.300 0.049 0.000 1.392 72 I CB -0.080 37.936 38.000 0.026 0.000 1.065 72 I HN 0.231 nan 8.210 nan 0.000 0.418 73 T N -2.036 112.551 114.554 0.054 0.000 3.088 73 T HA 0.189 4.635 4.350 0.160 0.000 0.259 73 T C 1.413 176.151 174.700 0.064 0.000 1.122 73 T CA 0.433 62.562 62.100 0.048 0.000 1.095 73 T CB 0.007 68.897 68.868 0.038 0.000 0.930 73 T HN 0.597 nan 8.240 nan 0.000 0.508 74 G N 1.327 110.183 108.800 0.093 0.000 2.182 74 G HA2 0.022 4.078 3.960 0.160 0.000 0.248 74 G HA3 0.022 4.078 3.960 0.160 0.000 0.248 74 G C 0.187 175.162 174.900 0.124 0.000 1.042 74 G CA -0.152 45.005 45.100 0.095 0.000 0.775 74 G HN 1.110 nan 8.290 nan 0.000 0.501 75 A N -0.877 122.053 122.820 0.183 0.000 2.332 75 A HA 0.794 5.210 4.320 0.160 0.000 0.258 75 A C 1.628 179.405 177.584 0.322 0.000 1.087 75 A CA 0.530 52.681 52.037 0.189 0.000 0.802 75 A CB 1.024 20.090 19.000 0.110 0.000 1.042 75 A HN 1.576 nan 8.150 nan 0.000 0.489 76 V N -2.440 117.617 119.914 0.239 0.000 3.523 76 V HA 0.621 4.837 4.120 0.160 0.000 0.255 76 V C 0.650 176.928 176.094 0.307 0.000 1.226 76 V CA 0.817 63.263 62.300 0.244 0.000 1.092 76 V CB -0.930 30.953 31.823 0.100 0.000 0.817 76 V HN 1.565 nan 8.190 nan 0.000 0.458 77 A N 0.078 123.021 122.820 0.206 0.000 2.572 77 A HA 0.866 5.282 4.320 0.160 0.000 0.295 77 A C -1.209 176.384 177.584 0.015 0.000 1.072 77 A CA -0.605 51.501 52.037 0.114 0.000 0.691 77 A CB 1.769 20.798 19.000 0.048 0.000 1.291 77 A HN 0.265 nan 8.150 nan 0.000 0.404 78 I N 2.313 122.865 120.570 -0.031 0.000 2.439 78 I HA 0.259 4.526 4.170 0.160 0.000 0.285 78 I C -0.885 175.183 176.117 -0.080 0.000 1.021 78 I CA -0.479 60.797 61.300 -0.040 0.000 1.091 78 I CB 1.664 39.642 38.000 -0.036 0.000 1.242 78 I HN 0.711 nan 8.210 nan 0.000 0.439 79 H N 9.023 128.027 119.070 -0.111 0.000 2.594 79 H HA 0.313 4.943 4.556 0.123 0.000 0.304 79 H C -1.998 173.271 175.328 -0.099 0.000 1.068 79 H CA -2.103 53.847 56.048 -0.164 0.000 1.308 79 H CB 1.873 31.552 29.762 -0.138 0.000 1.409 79 H HN 0.337 nan 8.280 nan 0.000 0.460 80 P HA 0.096 nan 4.420 nan 0.000 0.255 80 P C 0.909 178.300 177.300 0.152 0.000 1.248 80 P CA 0.894 64.109 63.100 0.191 0.000 0.807 80 P CB 0.798 32.654 31.700 0.260 0.000 1.150 81 G N 1.211 110.154 108.800 0.239 0.000 2.622 81 G HA2 -0.271 3.785 3.960 0.160 0.000 0.307 81 G HA3 -0.271 3.785 3.960 0.160 0.000 0.307 81 G C -0.413 174.506 174.900 0.031 0.000 1.226 81 G CA 0.784 45.866 45.100 -0.031 0.000 0.997 81 G HN 0.468 nan 8.290 nan 0.000 0.551 82 Y N -1.404 118.902 120.300 0.011 0.000 2.633 82 Y HA 0.694 5.283 4.550 0.066 0.000 0.339 82 Y C 1.047 176.888 175.900 -0.098 0.000 1.045 82 Y CA -0.515 57.576 58.100 -0.014 0.000 1.098 82 Y CB 0.680 39.125 38.460 -0.026 0.000 1.296 82 Y HN 2.477 nan 8.280 nan 0.000 0.494 83 G N 1.204 110.115 108.800 0.185 0.000 2.578 83 G HA2 -0.303 3.753 3.960 0.160 0.000 0.275 83 G HA3 -0.303 3.753 3.960 0.160 0.000 0.275 83 G C 0.298 175.187 174.900 -0.018 0.000 1.271 83 G CA 0.670 45.745 45.100 -0.042 0.000 0.941 83 G HN 1.302 nan 8.290 nan 0.000 0.564 84 F N -1.902 118.085 119.950 0.062 0.000 2.766 84 F HA -0.339 4.286 4.527 0.164 0.000 0.232 84 F C 2.318 178.125 175.800 0.011 0.000 1.449 84 F CA 2.170 60.183 58.000 0.022 0.000 1.899 84 F CB -1.096 37.892 39.000 -0.020 0.000 0.502 84 F HN 0.392 nan 8.300 nan 0.000 0.307 85 L N 0.362 121.710 121.223 0.208 0.000 2.728 85 L HA 0.101 4.538 4.340 0.160 0.000 0.238 85 L C 1.940 178.962 176.870 0.253 0.000 1.143 85 L CA 0.590 55.469 54.840 0.064 0.000 0.937 85 L CB -0.093 41.714 42.059 -0.422 0.000 1.225 85 L HN 0.499 nan 8.230 nan 0.000 0.507 86 S N -0.376 115.484 115.700 0.267 0.000 2.399 86 S HA -0.143 4.423 4.470 0.160 0.000 0.231 86 S C 1.160 175.965 174.600 0.341 0.000 1.022 86 S CA 0.890 59.288 58.200 0.330 0.000 0.983 86 S CB -0.136 63.200 63.200 0.227 0.000 0.803 86 S HN 0.496 nan 8.310 nan 0.000 0.480 87 E N 1.470 121.813 120.200 0.239 0.000 2.651 87 E HA 0.246 4.692 4.350 0.160 0.000 0.213 87 E C -0.735 175.961 176.600 0.160 0.000 1.028 87 E CA -0.274 56.240 56.400 0.190 0.000 1.183 87 E CB -0.022 29.766 29.700 0.147 0.000 1.188 87 E HN 0.338 nan 8.360 nan 0.000 0.444 88 N N 1.141 119.951 118.700 0.183 0.000 2.546 88 N HA 0.186 5.022 4.740 0.160 0.000 0.238 88 N C 0.552 176.117 175.510 0.092 0.000 0.984 88 N CA -0.016 53.122 53.050 0.147 0.000 0.935 88 N CB 1.428 40.015 38.487 0.167 0.000 1.122 88 N HN 0.099 nan 8.380 nan 0.000 0.510 89 A N 4.127 126.972 122.820 0.041 0.000 1.940 89 A HA -0.181 4.235 4.320 0.160 0.000 0.219 89 A C 1.759 179.309 177.584 -0.057 0.000 1.176 89 A CA 1.272 53.290 52.037 -0.032 0.000 0.631 89 A CB -0.158 18.837 19.000 -0.009 0.000 0.814 89 A HN 0.668 nan 8.150 nan 0.000 0.446 90 N N -1.087 117.619 118.700 0.010 0.000 2.188 90 N HA -0.096 4.740 4.740 0.160 0.000 0.184 90 N C 1.461 176.991 175.510 0.034 0.000 1.018 90 N CA 1.246 54.304 53.050 0.014 0.000 0.858 90 N CB -0.630 37.884 38.487 0.045 0.000 0.989 90 N HN 0.615 nan 8.380 nan 0.000 0.426 91 F N 1.907 121.812 119.950 -0.075 0.000 2.046 91 F HA -0.238 4.375 4.527 0.142 0.000 0.297 91 F C 2.300 177.970 175.800 -0.217 0.000 1.123 91 F CA 1.686 59.638 58.000 -0.081 0.000 1.199 91 F CB -0.193 38.800 39.000 -0.012 0.000 0.972 91 F HN 0.054 nan 8.300 nan 0.000 0.474 92 A N -0.108 122.376 122.820 -0.559 0.000 1.917 92 A HA -0.333 4.083 4.320 0.160 0.000 0.219 92 A C 2.082 179.302 177.584 -0.607 0.000 1.182 92 A CA 2.130 53.483 52.037 -1.140 0.000 0.633 92 A CB -1.193 17.021 19.000 -1.309 0.000 0.819 92 A HN 0.646 nan 8.150 nan 0.000 0.448 93 E N -0.994 119.000 120.200 -0.343 0.000 2.085 93 E HA -0.305 4.141 4.350 0.160 0.000 0.194 93 E C 2.171 178.674 176.600 -0.162 0.000 0.994 93 E CA 1.656 57.937 56.400 -0.198 0.000 0.801 93 E CB -0.138 29.492 29.700 -0.116 0.000 0.743 93 E HN 0.647 nan 8.360 nan 0.000 0.453 94 Q N 0.086 119.785 119.800 -0.168 0.000 2.083 94 Q HA -0.077 4.360 4.340 0.160 0.000 0.198 94 Q C 2.063 178.002 176.000 -0.102 0.000 0.969 94 Q CA 1.495 57.238 55.803 -0.100 0.000 0.838 94 Q CB -0.220 28.494 28.738 -0.041 0.000 0.900 94 Q HN 0.228 nan 8.270 nan 0.000 0.436 95 V N 1.492 121.256 119.914 -0.251 0.000 2.250 95 V HA -0.314 3.902 4.120 0.160 0.000 0.250 95 V C 2.266 178.398 176.094 0.063 0.000 1.060 95 V CA 2.411 64.642 62.300 -0.115 0.000 1.030 95 V CB -0.649 30.996 31.823 -0.296 0.000 0.643 95 V HN 0.475 nan 8.190 nan 0.000 0.445 96 E N -0.461 119.716 120.200 -0.039 0.000 2.077 96 E HA -0.215 4.231 4.350 0.160 0.000 0.193 96 E C 2.430 179.015 176.600 -0.026 0.000 0.989 96 E CA 0.831 57.223 56.400 -0.014 0.000 0.800 96 E CB -0.325 29.344 29.700 -0.052 0.000 0.746 96 E HN 0.389 nan 8.360 nan 0.000 0.452 97 R N 0.772 121.250 120.500 -0.037 0.000 2.081 97 R HA -0.024 4.412 4.340 0.160 0.000 0.235 97 R C 2.220 178.500 176.300 -0.032 0.000 1.131 97 R CA 0.852 56.931 56.100 -0.035 0.000 0.960 97 R CB -0.278 30.003 30.300 -0.033 0.000 0.856 97 R HN 0.019 nan 8.270 nan 0.000 0.436 98 S N -1.011 114.691 115.700 0.004 0.000 2.547 98 S HA 0.014 4.580 4.470 0.160 0.000 0.235 98 S C 1.142 175.606 174.600 -0.226 0.000 0.980 98 S CA 0.917 59.110 58.200 -0.011 0.000 0.941 98 S CB 0.289 63.619 63.200 0.216 0.000 0.763 98 S HN 0.686 nan 8.310 nan 0.000 0.532 99 G N 0.313 109.007 108.800 -0.177 0.000 2.159 99 G HA2 -0.224 3.832 3.960 0.160 0.000 0.227 99 G HA3 -0.224 3.832 3.960 0.160 0.000 0.227 99 G C 0.011 174.734 174.900 -0.295 0.000 0.986 99 G CA -0.400 44.548 45.100 -0.253 0.000 0.651 99 G HN 0.416 nan 8.290 nan 0.000 0.523 100 F N 0.544 120.478 119.950 -0.027 0.000 2.378 100 F HA 0.639 5.264 4.527 0.163 0.000 0.319 100 F C 1.407 177.203 175.800 -0.006 0.000 1.155 100 F CA -0.903 57.088 58.000 -0.015 0.000 1.157 100 F CB 0.617 39.610 39.000 -0.012 0.000 1.252 100 F HN -0.062 nan 8.300 nan 0.000 0.550 101 I N 2.231 122.921 120.570 0.199 0.000 2.416 101 I HA 0.048 4.314 4.170 0.160 0.000 0.288 101 I C -0.477 175.719 176.117 0.132 0.000 1.051 101 I CA -0.172 61.199 61.300 0.118 0.000 1.375 101 I CB 0.455 38.487 38.000 0.052 0.000 1.407 101 I HN 0.408 nan 8.210 nan 0.000 0.516 102 F N 7.667 127.591 119.950 -0.043 0.000 2.411 102 F HA 0.410 5.028 4.527 0.152 0.000 0.355 102 F C 0.311 176.045 175.800 -0.111 0.000 1.117 102 F CA -0.501 57.445 58.000 -0.090 0.000 1.139 102 F CB 0.606 39.534 39.000 -0.120 0.000 1.120 102 F HN 0.285 nan 8.300 nan 0.000 0.493 103 I N 7.288 127.430 120.570 -0.714 0.000 2.270 103 I HA 0.382 4.648 4.170 0.160 0.000 0.300 103 I C 0.589 176.213 176.117 -0.823 0.000 1.186 103 I CA 0.484 61.388 61.300 -0.659 0.000 1.431 103 I CB -0.912 36.675 38.000 -0.689 0.000 1.485 103 I HN 0.818 nan 8.210 nan 0.000 0.650 104 G N 6.152 114.674 108.800 -0.464 0.000 2.333 104 G HA2 0.196 4.253 3.960 0.160 0.000 0.288 104 G HA3 0.196 4.253 3.960 0.160 0.000 0.288 104 G C -3.326 171.583 174.900 0.013 0.000 1.286 104 G CA -0.821 44.139 45.100 -0.234 0.000 0.865 104 G HN 0.112 nan 8.290 nan 0.000 0.506 105 P HA 0.328 nan 4.420 nan 0.000 0.274 105 P C -0.471 176.834 177.300 0.010 0.000 1.256 105 P CA -0.441 62.573 63.100 -0.143 0.000 0.795 105 P CB 0.518 32.063 31.700 -0.258 0.000 1.038 106 K N 0.414 120.776 120.400 -0.062 0.000 2.319 106 K HA 0.196 4.612 4.320 0.160 0.000 0.265 106 K C 1.473 178.027 176.600 -0.077 0.000 1.000 106 K CA -0.050 56.203 56.287 -0.056 0.000 0.943 106 K CB 0.097 32.568 32.500 -0.049 0.000 0.950 106 K HN 0.450 nan 8.250 nan 0.000 0.485 107 A N 2.784 125.531 122.820 -0.121 0.000 1.917 107 A HA -0.238 4.178 4.320 0.160 0.000 0.219 107 A C 1.970 179.519 177.584 -0.058 0.000 1.182 107 A CA 1.820 53.780 52.037 -0.129 0.000 0.633 107 A CB -0.400 18.514 19.000 -0.144 0.000 0.819 107 A HN 0.860 nan 8.150 nan 0.000 0.448 108 E N -0.968 119.209 120.200 -0.038 0.000 2.058 108 E HA -0.167 4.279 4.350 0.160 0.000 0.194 108 E C 2.138 178.743 176.600 0.008 0.000 0.997 108 E CA 1.772 58.165 56.400 -0.013 0.000 0.801 108 E CB -0.361 29.333 29.700 -0.010 0.000 0.746 108 E HN 0.684 nan 8.360 nan 0.000 0.450 109 T N 1.378 115.941 114.554 0.015 0.000 2.746 109 T HA -0.123 4.323 4.350 0.160 0.000 0.267 109 T C 2.003 176.750 174.700 0.078 0.000 1.039 109 T CA 0.928 63.063 62.100 0.058 0.000 1.142 109 T CB -0.191 68.717 68.868 0.066 0.000 0.866 109 T HN 0.128 nan 8.240 nan 0.000 0.444 110 I N 0.486 121.089 120.570 0.055 0.000 2.286 110 I HA -0.143 4.123 4.170 0.160 0.000 0.248 110 I C 2.863 179.013 176.117 0.055 0.000 1.115 110 I CA 1.205 62.547 61.300 0.070 0.000 1.392 110 I CB -0.326 37.703 38.000 0.049 0.000 1.065 110 I HN 0.102 nan 8.210 nan 0.000 0.418 111 R N 0.607 121.126 120.500 0.032 0.000 2.073 111 R HA -0.160 4.276 4.340 0.160 0.000 0.229 111 R C 2.329 178.648 176.300 0.032 0.000 1.120 111 R CA 1.165 57.283 56.100 0.029 0.000 0.967 111 R CB -0.189 30.120 30.300 0.015 0.000 0.862 111 R HN 0.189 nan 8.270 nan 0.000 0.436 112 L N 0.433 121.675 121.223 0.032 0.000 1.989 112 L HA -0.162 4.274 4.340 0.160 0.000 0.211 112 L C 1.753 178.645 176.870 0.036 0.000 1.071 112 L CA 1.870 56.727 54.840 0.028 0.000 0.749 112 L CB -0.202 41.875 42.059 0.030 0.000 0.890 112 L HN 0.193 nan 8.230 nan 0.000 0.431 113 M N -0.985 118.647 119.600 0.054 0.000 2.618 113 M HA 0.174 4.751 4.480 0.160 0.000 0.240 113 M C 1.809 178.146 176.300 0.062 0.000 1.123 113 M CA 0.846 56.185 55.300 0.065 0.000 1.060 113 M CB -1.411 31.227 32.600 0.064 0.000 1.535 113 M HN 0.412 nan 8.290 nan 0.000 0.507 114 G N -0.123 108.710 108.800 0.054 0.000 2.986 114 G HA2 -0.025 4.031 3.960 0.160 0.000 0.213 114 G HA3 -0.025 4.031 3.960 0.160 0.000 0.213 114 G C -0.214 174.705 174.900 0.031 0.000 1.156 114 G CA -0.113 45.017 45.100 0.050 0.000 0.763 114 G HN 0.427 nan 8.290 nan 0.000 0.547 115 D N -0.382 120.033 120.400 0.025 0.000 2.392 115 D HA 0.431 5.167 4.640 0.160 0.000 0.228 115 D C 1.352 177.652 176.300 0.000 0.000 1.074 115 D CA -0.568 53.437 54.000 0.009 0.000 0.838 115 D CB 1.050 41.855 40.800 0.008 0.000 1.067 115 D HN -0.266 nan 8.370 nan 0.000 0.511 116 K N 2.080 122.477 120.400 -0.006 0.000 2.103 116 K HA -0.064 4.352 4.320 0.160 0.000 0.207 116 K C 1.703 178.207 176.600 -0.159 0.000 1.048 116 K CA 0.663 56.934 56.287 -0.027 0.000 0.930 116 K CB -0.399 32.130 32.500 0.047 0.000 0.716 116 K HN 0.359 nan 8.250 nan 0.000 0.444 117 V N 1.082 120.879 119.914 -0.196 0.000 2.295 117 V HA -0.249 3.967 4.120 0.160 0.000 0.246 117 V C 2.271 178.294 176.094 -0.117 0.000 1.049 117 V CA 2.169 64.330 62.300 -0.232 0.000 1.024 117 V CB -0.724 31.016 31.823 -0.138 0.000 0.648 117 V HN 0.478 nan 8.190 nan 0.000 0.447 118 S N 0.619 116.283 115.700 -0.060 0.000 2.428 118 S HA -0.049 4.517 4.470 0.160 0.000 0.230 118 S C 2.020 176.602 174.600 -0.030 0.000 1.014 118 S CA 1.168 59.347 58.200 -0.035 0.000 0.957 118 S CB -0.287 62.904 63.200 -0.015 0.000 0.784 118 S HN 0.536 nan 8.310 nan 0.000 0.499 119 A N 2.010 124.825 122.820 -0.008 0.000 1.873 119 A HA 0.187 4.603 4.320 0.160 0.000 0.215 119 A C 2.183 179.749 177.584 -0.031 0.000 1.186 119 A CA 1.288 53.341 52.037 0.027 0.000 0.616 119 A CB -0.840 18.250 19.000 0.151 0.000 0.823 119 A HN 0.539 nan 8.150 nan 0.000 0.442 120 I N -0.116 120.469 120.570 0.023 0.000 2.361 120 I HA -0.266 4.000 4.170 0.160 0.000 0.251 120 I C 2.832 178.901 176.117 -0.080 0.000 1.133 120 I CA 0.999 62.300 61.300 0.002 0.000 1.413 120 I CB -0.111 37.892 38.000 0.006 0.000 1.073 120 I HN 0.362 nan 8.210 nan 0.000 0.424 121 A N 0.325 123.100 122.820 -0.076 0.000 1.929 121 A HA -0.036 4.380 4.320 0.160 0.000 0.216 121 A C 2.503 180.042 177.584 -0.075 0.000 1.176 121 A CA 1.448 53.447 52.037 -0.064 0.000 0.628 121 A CB -0.714 18.256 19.000 -0.051 0.000 0.816 121 A HN 0.391 nan 8.150 nan 0.000 0.444 122 A N -0.947 121.821 122.820 -0.086 0.000 1.969 122 A HA -0.044 4.372 4.320 0.160 0.000 0.218 122 A C 2.121 179.622 177.584 -0.138 0.000 1.169 122 A CA 1.737 53.722 52.037 -0.087 0.000 0.635 122 A CB -0.415 18.546 19.000 -0.064 0.000 0.810 122 A HN 0.408 nan 8.150 nan 0.000 0.445 123 M N -0.438 119.021 119.600 -0.236 0.000 2.156 123 M HA -0.042 4.535 4.480 0.160 0.000 0.264 123 M C 2.016 178.202 176.300 -0.191 0.000 1.067 123 M CA 1.399 56.497 55.300 -0.336 0.000 1.131 123 M CB -1.075 31.072 32.600 -0.756 0.000 1.368 123 M HN 0.405 nan 8.290 nan 0.000 0.416 124 K N 0.253 120.578 120.400 -0.124 0.000 2.097 124 K HA -0.154 4.262 4.320 0.160 0.000 0.205 124 K C 2.131 178.697 176.600 -0.056 0.000 1.050 124 K CA 1.067 57.318 56.287 -0.060 0.000 0.938 124 K CB 0.020 32.502 32.500 -0.031 0.000 0.718 124 K HN 0.191 nan 8.250 nan 0.000 0.442 125 K N -0.021 120.341 120.400 -0.063 0.000 2.097 125 K HA -0.062 4.354 4.320 0.160 0.000 0.205 125 K C 1.702 178.267 176.600 -0.058 0.000 1.050 125 K CA 1.078 57.335 56.287 -0.050 0.000 0.938 125 K CB 0.036 32.510 32.500 -0.043 0.000 0.718 125 K HN 0.104 nan 8.250 nan 0.000 0.442 126 A N -0.010 122.762 122.820 -0.081 0.000 2.169 126 A HA 0.149 4.566 4.320 0.160 0.000 0.212 126 A C 1.126 178.647 177.584 -0.106 0.000 1.153 126 A CA 1.012 52.994 52.037 -0.091 0.000 0.756 126 A CB -0.097 18.838 19.000 -0.108 0.000 0.813 126 A HN 0.477 nan 8.150 nan 0.000 0.471 127 G N -1.409 107.333 108.800 -0.097 0.000 2.141 127 G HA2 -0.120 3.936 3.960 0.160 0.000 0.195 127 G HA3 -0.120 3.936 3.960 0.160 0.000 0.195 127 G C -0.091 174.743 174.900 -0.110 0.000 1.012 127 G CA -0.064 44.984 45.100 -0.086 0.000 0.696 127 G HN 0.720 nan 8.290 nan 0.000 0.508 128 V N 2.505 122.348 119.914 -0.118 0.000 2.406 128 V HA 0.421 4.637 4.120 0.160 0.000 0.272 128 V C -1.210 174.903 176.094 0.031 0.000 1.043 128 V CA -1.502 60.741 62.300 -0.095 0.000 0.915 128 V CB 1.364 33.080 31.823 -0.177 0.000 0.988 128 V HN 0.268 nan 8.190 nan 0.000 0.466 129 P HA 0.112 nan 4.420 nan 0.000 0.264 129 P C -0.539 176.941 177.300 0.301 0.000 1.193 129 P CA 0.109 63.304 63.100 0.160 0.000 0.763 129 P CB 0.417 32.191 31.700 0.123 0.000 0.810 130 C N 2.340 121.818 119.300 0.295 0.000 2.822 130 C HA 0.419 4.975 4.460 0.160 0.000 0.341 130 C C 0.398 175.669 174.990 0.468 0.000 1.301 130 C CA -0.708 58.544 59.018 0.389 0.000 1.706 130 C CB 1.942 29.847 27.740 0.275 0.000 2.178 130 C HN 0.355 nan 8.230 nan 0.000 0.481 131 V N 2.942 123.087 119.914 0.386 0.000 2.585 131 V HA 0.144 4.360 4.120 0.160 0.000 0.296 131 V C -2.020 174.173 176.094 0.165 0.000 1.035 131 V CA -0.569 61.857 62.300 0.209 0.000 1.084 131 V CB -0.065 31.808 31.823 0.083 0.000 0.953 131 V HN 0.755 nan 8.190 nan 0.000 0.483 132 P HA 0.284 nan 4.420 nan 0.000 0.261 132 P C 0.299 177.645 177.300 0.076 0.000 1.173 132 P CA 0.763 63.916 63.100 0.089 0.000 0.760 132 P CB 0.438 32.172 31.700 0.057 0.000 0.783 133 G N 0.440 109.287 108.800 0.078 0.000 2.619 133 G HA2 0.345 4.401 3.960 0.160 0.000 0.305 133 G HA3 0.345 4.401 3.960 0.160 0.000 0.305 133 G C 0.619 175.562 174.900 0.072 0.000 1.330 133 G CA -0.077 45.079 45.100 0.094 0.000 0.789 133 G HN 0.315 nan 8.290 nan 0.000 0.487 134 S N -0.691 115.065 115.700 0.094 0.000 2.515 134 S HA 0.040 4.606 4.470 0.160 0.000 0.231 134 S C 0.595 175.221 174.600 0.044 0.000 0.987 134 S CA 1.310 59.550 58.200 0.067 0.000 0.936 134 S CB -0.152 63.103 63.200 0.092 0.000 0.766 134 S HN 0.638 nan 8.310 nan 0.000 0.528 135 D N 1.487 121.906 120.400 0.031 0.000 2.708 135 D HA -0.055 4.681 4.640 0.160 0.000 0.236 135 D C 0.398 176.696 176.300 -0.004 0.000 1.146 135 D CA 1.525 55.526 54.000 0.002 0.000 0.662 135 D CB -1.576 39.230 40.800 0.009 0.000 1.059 135 D HN 0.908 nan 8.370 nan 0.000 0.428 136 G N -1.235 107.563 108.800 -0.004 0.000 2.356 136 G HA2 0.318 4.374 3.960 0.160 0.000 0.300 136 G HA3 0.318 4.374 3.960 0.160 0.000 0.300 136 G C -3.155 171.772 174.900 0.045 0.000 1.331 136 G CA -0.725 44.378 45.100 0.004 0.000 0.905 136 G HN -0.006 nan 8.290 nan 0.000 0.587 137 P HA 0.428 nan 4.420 nan 0.000 0.272 137 P C -0.118 177.223 177.300 0.068 0.000 1.240 137 P CA -0.238 62.907 63.100 0.076 0.000 0.791 137 P CB 0.825 32.556 31.700 0.051 0.000 0.978 138 L N 0.752 122.017 121.223 0.070 0.000 2.334 138 L HA 0.483 4.919 4.340 0.160 0.000 0.277 138 L C 1.450 178.341 176.870 0.035 0.000 1.075 138 L CA -0.438 54.431 54.840 0.048 0.000 0.804 138 L CB 0.770 42.853 42.059 0.041 0.000 1.174 138 L HN 0.462 nan 8.230 nan 0.000 0.438 139 G N 0.379 109.196 108.800 0.028 0.000 2.543 139 G HA2 0.155 4.211 3.960 0.160 0.000 0.290 139 G HA3 0.155 4.211 3.960 0.160 0.000 0.290 139 G C 0.025 174.938 174.900 0.021 0.000 1.310 139 G CA -0.379 44.735 45.100 0.023 0.000 1.025 139 G HN 0.671 nan 8.290 nan 0.000 0.502 140 D N -0.847 119.564 120.400 0.019 0.000 2.340 140 D HA 0.034 4.770 4.640 0.160 0.000 0.220 140 D C 0.212 176.522 176.300 0.016 0.000 1.039 140 D CA 0.199 54.209 54.000 0.017 0.000 0.866 140 D CB 0.365 41.175 40.800 0.016 0.000 0.913 140 D HN 0.270 nan 8.370 nan 0.000 0.523 141 D N 1.040 121.450 120.400 0.016 0.000 2.352 141 D HA 0.000 4.737 4.640 0.160 0.000 0.245 141 D C 1.030 177.340 176.300 0.017 0.000 1.224 141 D CA -0.172 53.837 54.000 0.016 0.000 0.879 141 D CB 0.779 41.588 40.800 0.015 0.000 1.057 141 D HN -0.185 nan 8.370 nan 0.000 0.491 142 M N 2.494 122.105 119.600 0.018 0.000 2.558 142 M HA -0.040 4.536 4.480 0.160 0.000 0.255 142 M C 0.765 177.079 176.300 0.024 0.000 1.113 142 M CA 0.385 55.698 55.300 0.022 0.000 1.097 142 M CB -0.185 32.428 32.600 0.022 0.000 1.426 142 M HN 0.330 nan 8.290 nan 0.000 0.488 143 D N 0.598 121.011 120.400 0.020 0.000 2.103 143 D HA -0.098 4.638 4.640 0.160 0.000 0.199 143 D C 1.965 178.276 176.300 0.019 0.000 0.978 143 D CA 1.026 55.039 54.000 0.020 0.000 0.829 143 D CB -0.039 40.771 40.800 0.017 0.000 0.981 143 D HN 0.290 nan 8.370 nan 0.000 0.464 144 K N 0.366 120.776 120.400 0.016 0.000 2.009 144 K HA -0.119 4.297 4.320 0.160 0.000 0.210 144 K C 1.734 178.342 176.600 0.012 0.000 1.049 144 K CA 1.096 57.391 56.287 0.013 0.000 0.929 144 K CB -0.001 32.508 32.500 0.014 0.000 0.714 144 K HN 0.044 nan 8.250 nan 0.000 0.440 145 N N 0.573 119.283 118.700 0.016 0.000 2.244 145 N HA -0.112 4.725 4.740 0.160 0.000 0.183 145 N C 1.652 177.170 175.510 0.014 0.000 1.016 145 N CA 0.992 54.051 53.050 0.015 0.000 0.866 145 N CB -0.157 38.343 38.487 0.022 0.000 0.980 145 N HN 0.186 nan 8.380 nan 0.000 0.430 146 R N 0.437 120.955 120.500 0.031 0.000 2.115 146 R HA 0.109 4.545 4.340 0.160 0.000 0.230 146 R C 1.960 178.271 176.300 0.018 0.000 1.111 146 R CA 1.065 57.197 56.100 0.053 0.000 0.976 146 R CB -0.110 30.233 30.300 0.072 0.000 0.870 146 R HN 0.187 nan 8.270 nan 0.000 0.445 147 A N 0.820 123.644 122.820 0.007 0.000 1.970 147 A HA -0.025 4.391 4.320 0.160 0.000 0.216 147 A C 2.033 179.600 177.584 -0.029 0.000 1.170 147 A CA 0.690 52.724 52.037 -0.005 0.000 0.645 147 A CB -0.212 18.790 19.000 0.004 0.000 0.816 147 A HN 0.130 nan 8.150 nan 0.000 0.447 148 I N -0.082 120.469 120.570 -0.031 0.000 2.226 148 I HA -0.280 3.986 4.170 0.160 0.000 0.245 148 I C 2.979 179.036 176.117 -0.100 0.000 1.100 148 I CA 1.044 62.319 61.300 -0.042 0.000 1.374 148 I CB -0.335 37.653 38.000 -0.019 0.000 1.057 148 I HN 0.353 nan 8.210 nan 0.000 0.413 149 A N 0.944 123.668 122.820 -0.161 0.000 1.908 149 A HA -0.297 4.119 4.320 0.160 0.000 0.218 149 A C 2.384 179.711 177.584 -0.429 0.000 1.181 149 A CA 2.230 54.032 52.037 -0.391 0.000 0.627 149 A CB -0.600 18.077 19.000 -0.538 0.000 0.818 149 A HN 0.413 nan 8.150 nan 0.000 0.445 150 K N -0.747 119.518 120.400 -0.224 0.000 2.057 150 K HA -0.173 4.243 4.320 0.160 0.000 0.207 150 K C 2.322 178.873 176.600 -0.082 0.000 1.049 150 K CA 1.328 57.549 56.287 -0.109 0.000 0.931 150 K CB -0.227 32.261 32.500 -0.019 0.000 0.714 150 K HN 0.300 nan 8.250 nan 0.000 0.440 151 R N 0.976 121.435 120.500 -0.068 0.000 2.120 151 R HA -0.106 4.330 4.340 0.160 0.000 0.234 151 R C 1.954 178.230 176.300 -0.041 0.000 1.123 151 R CA 1.616 57.692 56.100 -0.039 0.000 0.975 151 R CB -0.228 30.057 30.300 -0.025 0.000 0.866 151 R HN 0.376 nan 8.270 nan 0.000 0.446 152 I N -1.267 119.260 120.570 -0.072 0.000 2.556 152 I HA 0.147 4.413 4.170 0.160 0.000 0.251 152 I C 0.716 176.794 176.117 -0.065 0.000 1.105 152 I CA 0.723 61.988 61.300 -0.058 0.000 1.436 152 I CB 0.068 38.030 38.000 -0.063 0.000 1.139 152 I HN 0.267 nan 8.210 nan 0.000 0.438 153 G N 0.784 109.509 108.800 -0.125 0.000 3.444 153 G HA2 -0.153 3.904 3.960 0.160 0.000 0.685 153 G HA3 -0.153 3.904 3.960 0.160 0.000 0.685 153 G C -0.762 174.098 174.900 -0.066 0.000 1.145 153 G CA -1.030 44.023 45.100 -0.079 0.000 0.973 153 G HN 0.001 nan 8.290 nan 0.000 0.525 154 Y N 2.423 122.737 120.300 0.025 0.000 2.683 154 Y HA 0.324 4.970 4.550 0.160 0.000 0.340 154 Y C -0.512 175.414 175.900 0.042 0.000 1.245 154 Y CA -0.210 57.907 58.100 0.029 0.000 1.485 154 Y CB 0.213 38.681 38.460 0.014 0.000 1.328 154 Y HN 0.520 nan 8.280 nan 0.000 0.603 155 P HA 0.195 nan 4.420 nan 0.000 0.271 155 P C -0.895 176.542 177.300 0.228 0.000 1.218 155 P CA -0.161 63.112 63.100 0.287 0.000 0.780 155 P CB 1.184 33.038 31.700 0.258 0.000 0.901 156 V N 0.283 120.318 119.914 0.202 0.000 3.113 156 V HA 0.690 4.906 4.120 0.160 0.000 0.316 156 V C -0.384 175.752 176.094 0.070 0.000 1.125 156 V CA -1.198 61.155 62.300 0.088 0.000 1.026 156 V CB 2.166 33.959 31.823 -0.052 0.000 1.080 156 V HN 0.544 nan 8.190 nan 0.000 0.444 157 I N 2.296 122.893 120.570 0.045 0.000 2.468 157 I HA 0.499 4.765 4.170 0.160 0.000 0.285 157 I C -0.986 175.079 176.117 -0.085 0.000 1.039 157 I CA -0.813 60.479 61.300 -0.014 0.000 1.074 157 I CB 1.328 39.369 38.000 0.069 0.000 1.228 157 I HN 0.586 nan 8.210 nan 0.000 0.436 158 I N 7.439 127.945 120.570 -0.106 0.000 2.471 158 I HA 0.268 4.534 4.170 0.160 0.000 0.286 158 I C 0.171 176.138 176.117 -0.251 0.000 1.079 158 I CA 0.051 61.252 61.300 -0.166 0.000 1.398 158 I CB 0.228 38.167 38.000 -0.102 0.000 1.403 158 I HN 0.582 nan 8.210 nan 0.000 0.530 159 K N 3.948 124.064 120.400 -0.473 0.000 2.340 159 K HA 0.793 5.210 4.320 0.160 0.000 0.244 159 K C -0.622 175.691 176.600 -0.480 0.000 0.973 159 K CA -0.843 55.120 56.287 -0.540 0.000 0.828 159 K CB 2.491 34.492 32.500 -0.832 0.000 1.226 159 K HN 0.681 nan 8.250 nan 0.000 0.437 160 A N 0.558 123.215 122.820 -0.273 0.000 2.310 160 A HA 0.200 4.617 4.320 0.160 0.000 0.299 160 A C 0.930 178.493 177.584 -0.034 0.000 1.147 160 A CA -0.244 51.698 52.037 -0.158 0.000 0.818 160 A CB 1.232 20.121 19.000 -0.184 0.000 1.096 160 A HN 0.721 nan 8.150 nan 0.000 0.495 161 S N 1.696 117.435 115.700 0.064 0.000 2.436 161 S HA -0.004 4.562 4.470 0.160 0.000 0.228 161 S C 1.670 176.246 174.600 -0.040 0.000 1.014 161 S CA 1.755 60.036 58.200 0.136 0.000 0.950 161 S CB -0.245 63.027 63.200 0.120 0.000 0.784 161 S HN 1.006 nan 8.310 nan 0.000 0.504 162 G N 0.236 108.919 108.800 -0.196 0.000 2.492 162 G HA2 0.347 4.403 3.960 0.160 0.000 0.214 162 G HA3 0.347 4.403 3.960 0.160 0.000 0.214 162 G C 0.831 175.254 174.900 -0.794 0.000 1.147 162 G CA 0.414 45.285 45.100 -0.382 0.000 0.809 162 G HN 0.607 nan 8.290 nan 0.000 0.533 163 G N -0.486 107.768 108.800 -0.910 0.000 2.580 163 G HA2 0.540 4.597 3.960 0.160 0.000 0.225 163 G HA3 0.540 4.597 3.960 0.160 0.000 0.225 163 G C 0.302 175.023 174.900 -0.299 0.000 1.521 163 G CA 0.347 44.935 45.100 -0.853 0.000 1.068 163 G HN 1.327 nan 8.290 nan 0.000 0.564 164 G N -4.349 104.363 108.800 -0.147 0.000 2.353 164 G HA2 0.495 4.552 3.960 0.160 0.000 0.308 164 G HA3 0.495 4.552 3.960 0.160 0.000 0.308 164 G C 0.407 175.275 174.900 -0.053 0.000 1.418 164 G CA 0.380 45.434 45.100 -0.077 0.000 0.966 164 G HN 2.155 nan 8.290 nan 0.000 0.638 165 G N -0.989 107.766 108.800 -0.074 0.000 2.393 165 G HA2 0.350 4.407 3.960 0.160 0.000 0.299 165 G HA3 0.350 4.407 3.960 0.160 0.000 0.299 165 G C 2.133 176.943 174.900 -0.150 0.000 0.990 165 G CA 1.554 46.602 45.100 -0.088 0.000 1.118 165 G HN 2.940 nan 8.290 nan 0.000 0.513 166 G N -1.173 107.456 108.800 -0.285 0.000 2.205 166 G HA2 -0.317 3.739 3.960 0.160 0.000 0.261 166 G HA3 -0.317 3.739 3.960 0.160 0.000 0.261 166 G C 0.623 175.473 174.900 -0.083 0.000 0.980 166 G CA 0.704 45.610 45.100 -0.323 0.000 0.632 166 G HN 0.982 nan 8.290 nan 0.000 0.533 167 R N 0.802 121.287 120.500 -0.025 0.000 2.242 167 R HA 0.447 4.883 4.340 0.160 0.000 0.334 167 R C 1.160 177.485 176.300 0.041 0.000 1.071 167 R CA 0.509 56.650 56.100 0.068 0.000 0.922 167 R CB 0.364 30.775 30.300 0.184 0.000 1.023 167 R HN 1.344 nan 8.270 nan 0.000 0.458 168 G N 4.145 112.978 108.800 0.055 0.000 2.392 168 G HA2 -0.259 3.797 3.960 0.160 0.000 0.290 168 G HA3 -0.259 3.797 3.960 0.160 0.000 0.290 168 G C -0.120 174.751 174.900 -0.049 0.000 1.032 168 G CA 0.562 45.678 45.100 0.027 0.000 1.269 168 G HN 0.663 nan 8.290 nan 0.000 0.511 169 M N -0.825 118.741 119.600 -0.056 0.000 2.333 169 M HA 0.757 5.334 4.480 0.160 0.000 0.286 169 M C -0.729 175.528 176.300 -0.072 0.000 1.113 169 M CA -1.210 54.033 55.300 -0.095 0.000 0.959 169 M CB 1.810 34.330 32.600 -0.134 0.000 1.776 169 M HN 0.615 nan 8.290 nan 0.000 0.492 170 R N 1.268 121.719 120.500 -0.082 0.000 2.771 170 R HA 0.885 5.321 4.340 0.160 0.000 0.274 170 R C -1.771 174.456 176.300 -0.121 0.000 0.987 170 R CA -1.055 54.995 56.100 -0.083 0.000 0.908 170 R CB 1.982 32.245 30.300 -0.060 0.000 1.213 170 R HN 0.524 nan 8.270 nan 0.000 0.468 171 V N 1.989 121.792 119.914 -0.186 0.000 2.583 171 V HA 0.321 4.537 4.120 0.160 0.000 0.287 171 V C -0.218 175.778 176.094 -0.164 0.000 1.051 171 V CA -0.509 61.615 62.300 -0.293 0.000 1.010 171 V CB 1.456 32.926 31.823 -0.589 0.000 0.988 171 V HN 0.525 nan 8.190 nan 0.000 0.478 172 V N 6.091 125.954 119.914 -0.085 0.000 2.531 172 V HA 0.460 4.676 4.120 0.160 0.000 0.301 172 V C 0.595 176.713 176.094 0.039 0.000 1.034 172 V CA -0.585 61.714 62.300 -0.002 0.000 0.865 172 V CB 1.601 33.485 31.823 0.102 0.000 0.995 172 V HN 0.838 nan 8.190 nan 0.000 0.424 173 R N 2.448 122.883 120.500 -0.108 0.000 2.307 173 R HA 0.406 4.842 4.340 0.160 0.000 0.200 173 R C 0.786 176.771 176.300 -0.525 0.000 0.893 173 R CA 0.524 56.526 56.100 -0.164 0.000 1.042 173 R CB 1.266 31.502 30.300 -0.107 0.000 1.059 173 R HN 0.789 nan 8.270 nan 0.000 0.530 174 G N -0.642 107.753 108.800 -0.675 0.000 2.866 174 G HA2 0.117 4.173 3.960 0.160 0.000 0.289 174 G HA3 0.117 4.173 3.960 0.160 0.000 0.289 174 G C -0.616 173.857 174.900 -0.712 0.000 1.396 174 G CA -0.455 44.146 45.100 -0.831 0.000 0.848 174 G HN -0.205 nan 8.290 nan 0.000 0.515 175 D N -0.169 120.007 120.400 -0.373 0.000 2.149 175 D HA -0.039 4.697 4.640 0.160 0.000 0.201 175 D C 2.626 178.898 176.300 -0.046 0.000 0.972 175 D CA 1.301 55.258 54.000 -0.071 0.000 0.835 175 D CB -0.006 40.803 40.800 0.014 0.000 0.966 175 D HN 0.370 nan 8.370 nan 0.000 0.476 176 A N 0.944 123.716 122.820 -0.080 0.000 1.972 176 A HA -0.178 4.238 4.320 0.160 0.000 0.219 176 A C 1.865 179.424 177.584 -0.042 0.000 1.169 176 A CA 1.383 53.390 52.037 -0.050 0.000 0.635 176 A CB -0.260 18.707 19.000 -0.055 0.000 0.810 176 A HN 0.079 nan 8.150 nan 0.000 0.446 177 E N -0.895 119.269 120.200 -0.061 0.000 2.442 177 E HA 0.104 4.550 4.350 0.160 0.000 0.195 177 E C 1.549 178.140 176.600 -0.015 0.000 1.030 177 E CA 0.035 56.409 56.400 -0.044 0.000 0.869 177 E CB -0.090 29.571 29.700 -0.065 0.000 0.857 177 E HN 0.481 nan 8.360 nan 0.000 0.505 178 L N 0.554 121.782 121.223 0.010 0.000 2.093 178 L HA -0.007 4.429 4.340 0.160 0.000 0.208 178 L C 2.024 178.913 176.870 0.032 0.000 1.085 178 L CA 1.575 56.448 54.840 0.054 0.000 0.755 178 L CB -0.588 41.548 42.059 0.130 0.000 0.904 178 L HN 0.134 nan 8.230 nan 0.000 0.435 179 A N -1.047 121.786 122.820 0.022 0.000 1.865 179 A HA -0.302 4.114 4.320 0.160 0.000 0.217 179 A C 2.319 179.908 177.584 0.008 0.000 1.191 179 A CA 2.067 54.114 52.037 0.015 0.000 0.623 179 A CB -0.738 18.268 19.000 0.011 0.000 0.826 179 A HN 0.596 nan 8.150 nan 0.000 0.444 180 Q N -0.676 119.125 119.800 0.001 0.000 2.079 180 Q HA -0.106 4.331 4.340 0.160 0.000 0.200 180 Q C 2.385 178.382 176.000 -0.004 0.000 0.974 180 Q CA 1.599 57.400 55.803 -0.003 0.000 0.840 180 Q CB -0.073 28.660 28.738 -0.008 0.000 0.898 180 Q HN 0.641 nan 8.270 nan 0.000 0.430 181 S N 0.418 116.114 115.700 -0.007 0.000 2.382 181 S HA -0.114 4.452 4.470 0.160 0.000 0.228 181 S C 1.817 176.410 174.600 -0.012 0.000 1.027 181 S CA 0.902 59.094 58.200 -0.013 0.000 0.991 181 S CB -0.158 63.032 63.200 -0.017 0.000 0.823 181 S HN 0.333 nan 8.310 nan 0.000 0.469 182 I N 0.702 121.269 120.570 -0.004 0.000 2.179 182 I HA -0.163 4.103 4.170 0.160 0.000 0.242 182 I C 2.583 178.699 176.117 -0.002 0.000 1.088 182 I CA 1.083 62.380 61.300 -0.005 0.000 1.357 182 I CB -0.285 37.718 38.000 0.005 0.000 1.051 182 I HN 0.251 nan 8.210 nan 0.000 0.409 183 S N -0.078 115.623 115.700 0.003 0.000 2.453 183 S HA -0.042 4.524 4.470 0.160 0.000 0.231 183 S C 2.014 176.618 174.600 0.006 0.000 1.005 183 S CA 0.945 59.148 58.200 0.006 0.000 0.949 183 S CB -0.058 63.147 63.200 0.007 0.000 0.774 183 S HN 0.261 nan 8.310 nan 0.000 0.510 184 M N 0.093 119.694 119.600 0.001 0.000 2.193 184 M HA -0.034 4.542 4.480 0.160 0.000 0.265 184 M C 2.093 178.395 176.300 0.004 0.000 1.071 184 M CA 1.269 56.570 55.300 0.003 0.000 1.140 184 M CB -0.547 32.052 32.600 -0.002 0.000 1.369 184 M HN 0.232 nan 8.290 nan 0.000 0.423 185 T N -0.280 114.270 114.554 -0.007 0.000 2.915 185 T HA -0.105 4.341 4.350 0.160 0.000 0.269 185 T C 1.747 176.447 174.700 -0.000 0.000 1.071 185 T CA 0.991 63.083 62.100 -0.013 0.000 1.132 185 T CB -0.247 68.595 68.868 -0.043 0.000 0.878 185 T HN 0.343 nan 8.240 nan 0.000 0.479 186 R N 0.810 121.313 120.500 0.004 0.000 2.075 186 R HA 0.041 4.477 4.340 0.160 0.000 0.232 186 R C 2.543 178.862 176.300 0.031 0.000 1.126 186 R CA 1.286 57.396 56.100 0.016 0.000 0.963 186 R CB -0.310 30.000 30.300 0.015 0.000 0.858 186 R HN 0.368 nan 8.270 nan 0.000 0.435 187 A N 0.553 123.390 122.820 0.029 0.000 1.898 187 A HA -0.094 4.322 4.320 0.160 0.000 0.214 187 A C 1.853 179.466 177.584 0.048 0.000 1.183 187 A CA 1.108 53.166 52.037 0.034 0.000 0.622 187 A CB -0.327 18.688 19.000 0.025 0.000 0.824 187 A HN 0.409 nan 8.150 nan 0.000 0.444 188 E N -0.189 120.040 120.200 0.048 0.000 2.118 188 E HA -0.183 4.264 4.350 0.160 0.000 0.195 188 E C 2.199 178.873 176.600 0.123 0.000 0.992 188 E CA 1.094 57.535 56.400 0.068 0.000 0.804 188 E CB -0.223 29.511 29.700 0.057 0.000 0.741 188 E HN 0.624 nan 8.360 nan 0.000 0.458 189 A N 1.046 123.944 122.820 0.130 0.000 1.970 189 A HA -0.128 4.288 4.320 0.160 0.000 0.216 189 A C 1.970 179.684 177.584 0.217 0.000 1.170 189 A CA 1.012 53.179 52.037 0.217 0.000 0.645 189 A CB -0.176 18.877 19.000 0.089 0.000 0.816 189 A HN 0.013 nan 8.150 nan 0.000 0.447 190 K N -0.198 120.276 120.400 0.123 0.000 2.280 190 K HA -0.034 4.382 4.320 0.160 0.000 0.202 190 K C 2.004 178.654 176.600 0.082 0.000 1.047 190 K CA 0.888 57.232 56.287 0.095 0.000 0.942 190 K CB -0.228 32.309 32.500 0.061 0.000 0.739 190 K HN 0.433 nan 8.250 nan 0.000 0.457 191 A N 0.788 123.655 122.820 0.078 0.000 1.826 191 A HA -0.027 4.389 4.320 0.160 0.000 0.214 191 A C 2.208 179.790 177.584 -0.004 0.000 1.212 191 A CA 1.732 53.791 52.037 0.036 0.000 0.605 191 A CB -0.751 18.267 19.000 0.030 0.000 0.861 191 A HN 0.373 nan 8.150 nan 0.000 0.447 192 A N -2.610 120.186 122.820 -0.041 0.000 2.147 192 A HA 0.425 4.842 4.320 0.160 0.000 0.211 192 A C 1.521 178.847 177.584 -0.430 0.000 1.160 192 A CA 0.670 52.541 52.037 -0.276 0.000 0.781 192 A CB -0.271 18.459 19.000 -0.450 0.000 0.842 192 A HN 0.445 nan 8.150 nan 0.000 0.475 193 F N -1.023 118.942 119.950 0.024 0.000 2.727 193 F HA 0.190 4.809 4.527 0.153 0.000 0.302 193 F C 1.081 176.897 175.800 0.027 0.000 1.107 193 F CA 0.620 58.637 58.000 0.028 0.000 1.277 193 F CB 0.333 39.352 39.000 0.031 0.000 1.079 193 F HN 0.025 nan 8.300 nan 0.000 0.594 194 S N 1.792 117.594 115.700 0.170 0.000 3.706 194 S HA -0.233 4.333 4.470 0.160 0.000 0.363 194 S C -0.508 174.163 174.600 0.120 0.000 0.999 194 S CA 0.515 58.782 58.200 0.112 0.000 1.143 194 S CB -1.641 61.605 63.200 0.076 0.000 0.902 194 S HN 0.526 nan 8.310 nan 0.000 0.476 195 N N 0.901 119.685 118.700 0.140 0.000 2.503 195 N HA 0.220 5.056 4.740 0.160 0.000 0.287 195 N C -0.421 175.136 175.510 0.078 0.000 1.096 195 N CA -0.405 52.703 53.050 0.097 0.000 0.936 195 N CB 1.404 39.944 38.487 0.088 0.000 1.570 195 N HN 0.216 nan 8.380 nan 0.000 0.504 196 D N 2.551 122.985 120.400 0.057 0.000 2.349 196 D HA 0.028 4.764 4.640 0.160 0.000 0.214 196 D C 0.627 176.949 176.300 0.037 0.000 1.063 196 D CA -0.125 53.903 54.000 0.047 0.000 0.847 196 D CB 0.295 41.120 40.800 0.041 0.000 0.933 196 D HN 0.408 nan 8.370 nan 0.000 0.513 197 M N 2.049 121.673 119.600 0.040 0.000 2.269 197 M HA 0.112 4.688 4.480 0.160 0.000 0.350 197 M C -0.532 175.803 176.300 0.058 0.000 1.429 197 M CA 0.106 55.436 55.300 0.050 0.000 1.063 197 M CB 0.727 33.359 32.600 0.054 0.000 1.841 197 M HN -0.033 nan 8.290 nan 0.000 0.455 198 V N 3.621 123.576 119.914 0.068 0.000 3.040 198 V HA 0.781 4.997 4.120 0.160 0.000 0.312 198 V C -1.350 174.827 176.094 0.138 0.000 1.115 198 V CA -0.903 61.426 62.300 0.047 0.000 0.998 198 V CB 1.696 33.499 31.823 -0.034 0.000 1.042 198 V HN 0.897 nan 8.190 nan 0.000 0.433 199 Y N 0.575 120.870 120.300 -0.009 0.000 2.705 199 Y HA 0.885 5.529 4.550 0.158 0.000 0.332 199 Y C -0.613 175.286 175.900 -0.001 0.000 1.157 199 Y CA -1.792 56.306 58.100 -0.002 0.000 1.091 199 Y CB 2.093 40.555 38.460 0.003 0.000 1.301 199 Y HN 0.835 nan 8.280 nan 0.000 0.488 200 M N 1.290 120.992 119.600 0.170 0.000 2.395 200 M HA 0.479 5.055 4.480 0.160 0.000 0.307 200 M C -1.725 174.660 176.300 0.142 0.000 1.091 200 M CA -0.192 55.142 55.300 0.057 0.000 0.919 200 M CB 2.220 34.836 32.600 0.027 0.000 1.662 200 M HN 0.925 nan 8.290 nan 0.000 0.440 201 E N 1.882 122.130 120.200 0.079 0.000 2.367 201 E HA 0.314 4.760 4.350 0.160 0.000 0.273 201 E C -1.602 175.031 176.600 0.055 0.000 0.903 201 E CA -1.051 55.412 56.400 0.104 0.000 0.764 201 E CB 2.503 32.297 29.700 0.156 0.000 1.252 201 E HN 0.456 nan 8.360 nan 0.000 0.446 202 K N 1.560 121.977 120.400 0.028 0.000 2.484 202 K HA -0.044 4.372 4.320 0.160 0.000 0.280 202 K C -1.248 175.381 176.600 0.048 0.000 1.013 202 K CA 0.242 56.535 56.287 0.010 0.000 1.029 202 K CB 0.071 32.539 32.500 -0.053 0.000 0.902 202 K HN 0.381 nan 8.250 nan 0.000 0.481 203 Y N 5.971 126.253 120.300 -0.030 0.000 2.404 203 Y HA 0.258 4.904 4.550 0.159 0.000 0.344 203 Y C -0.761 175.126 175.900 -0.022 0.000 0.995 203 Y CA -0.638 57.455 58.100 -0.011 0.000 1.201 203 Y CB 0.336 38.809 38.460 0.022 0.000 1.151 203 Y HN 0.469 nan 8.280 nan 0.000 0.517 204 L N 6.906 127.844 121.223 -0.476 0.000 2.319 204 L HA 0.177 4.614 4.340 0.160 0.000 0.280 204 L C 1.234 177.733 176.870 -0.617 0.000 1.099 204 L CA -0.384 54.199 54.840 -0.429 0.000 0.828 204 L CB 0.965 42.837 42.059 -0.312 0.000 1.150 204 L HN 0.675 nan 8.230 nan 0.000 0.442 205 E N 1.958 121.963 120.200 -0.326 0.000 2.047 205 E HA -0.076 4.370 4.350 0.160 0.000 0.191 205 E C 0.087 176.666 176.600 -0.035 0.000 0.987 205 E CA 1.241 57.529 56.400 -0.187 0.000 0.799 205 E CB 0.141 29.814 29.700 -0.045 0.000 0.752 205 E HN 0.586 nan 8.360 nan 0.000 0.449 206 N N 0.671 119.368 118.700 -0.005 0.000 2.687 206 N HA 0.194 5.031 4.740 0.160 0.000 0.275 206 N C -2.660 172.881 175.510 0.053 0.000 1.789 206 N CA -0.777 52.334 53.050 0.102 0.000 0.806 206 N CB 1.778 40.316 38.487 0.085 0.000 1.256 206 N HN 0.073 nan 8.380 nan 0.000 0.500 207 P HA 0.333 nan 4.420 nan 0.000 0.279 207 P C -0.025 177.336 177.300 0.102 0.000 1.252 207 P CA -0.335 62.791 63.100 0.042 0.000 0.811 207 P CB 1.812 33.532 31.700 0.034 0.000 1.035 208 R N 0.204 120.807 120.500 0.171 0.000 2.543 208 R HA 0.322 4.758 4.340 0.160 0.000 0.268 208 R C 0.502 176.972 176.300 0.284 0.000 1.067 208 R CA -0.548 55.695 56.100 0.238 0.000 1.142 208 R CB 0.453 30.944 30.300 0.318 0.000 1.110 208 R HN 0.612 nan 8.270 nan 0.000 0.549 209 H N 1.863 121.037 119.070 0.173 0.000 2.691 209 H HA 0.285 4.933 4.556 0.153 0.000 0.281 209 H C -1.476 173.962 175.328 0.182 0.000 1.121 209 H CA -0.336 55.815 56.048 0.172 0.000 1.254 209 H CB 0.479 30.308 29.762 0.111 0.000 1.390 209 H HN 0.139 nan 8.280 nan 0.000 0.491 210 V N 6.404 126.359 119.914 0.068 0.000 2.495 210 V HA 0.260 4.476 4.120 0.160 0.000 0.298 210 V C -0.267 175.912 176.094 0.143 0.000 1.031 210 V CA -0.727 61.645 62.300 0.120 0.000 0.871 210 V CB 1.844 33.730 31.823 0.105 0.000 0.988 210 V HN 0.800 nan 8.190 nan 0.000 0.432 211 E N 5.120 125.403 120.200 0.139 0.000 2.343 211 E HA 0.696 5.142 4.350 0.160 0.000 0.270 211 E C -1.642 175.076 176.600 0.197 0.000 0.895 211 E CA -1.001 55.519 56.400 0.200 0.000 0.767 211 E CB 2.685 32.459 29.700 0.123 0.000 1.248 211 E HN 0.345 nan 8.360 nan 0.000 0.440 212 I N 1.835 122.568 120.570 0.271 0.000 2.404 212 I HA 0.207 4.473 4.170 0.160 0.000 0.293 212 I C -0.247 176.007 176.117 0.228 0.000 0.992 212 I CA -0.789 60.633 61.300 0.204 0.000 1.149 212 I CB 1.331 39.424 38.000 0.156 0.000 1.315 212 I HN 0.702 nan 8.210 nan 0.000 0.446 213 Q N 5.702 125.609 119.800 0.178 0.000 2.279 213 Q HA 0.522 4.958 4.340 0.160 0.000 0.256 213 Q C -0.940 175.174 176.000 0.190 0.000 0.937 213 Q CA -0.325 55.575 55.803 0.161 0.000 0.933 213 Q CB 1.297 30.109 28.738 0.123 0.000 1.189 213 Q HN 0.545 nan 8.270 nan 0.000 0.417 214 V N 2.109 122.133 119.914 0.183 0.000 2.864 214 V HA 0.736 4.952 4.120 0.160 0.000 0.314 214 V C -0.939 175.250 176.094 0.159 0.000 1.073 214 V CA -0.989 61.427 62.300 0.192 0.000 0.956 214 V CB 1.824 33.806 31.823 0.264 0.000 1.023 214 V HN 0.775 nan 8.190 nan 0.000 0.435 215 L N 2.684 123.994 121.223 0.146 0.000 2.370 215 L HA 0.990 5.426 4.340 0.160 0.000 0.266 215 L C -0.138 176.822 176.870 0.151 0.000 1.002 215 L CA -0.681 54.241 54.840 0.137 0.000 0.818 215 L CB 2.175 44.278 42.059 0.074 0.000 1.325 215 L HN 1.103 nan 8.230 nan 0.000 0.418 216 A N 1.226 124.143 122.820 0.161 0.000 2.517 216 A HA 0.613 5.029 4.320 0.160 0.000 0.297 216 A C -1.481 176.141 177.584 0.064 0.000 1.050 216 A CA -0.785 51.334 52.037 0.137 0.000 0.694 216 A CB 1.496 20.639 19.000 0.237 0.000 1.277 216 A HN 0.723 nan 8.150 nan 0.000 0.400 217 D N 0.862 121.285 120.400 0.037 0.000 2.433 217 D HA 0.416 5.152 4.640 0.160 0.000 0.255 217 D C 1.186 177.485 176.300 -0.002 0.000 1.226 217 D CA 0.195 54.199 54.000 0.007 0.000 1.015 217 D CB 0.323 41.126 40.800 0.005 0.000 1.091 217 D HN 0.531 nan 8.370 nan 0.000 0.527 218 G N -1.722 107.069 108.800 -0.016 0.000 3.061 218 G HA2 -0.060 3.997 3.960 0.160 0.000 0.208 218 G HA3 -0.060 3.997 3.960 0.160 0.000 0.208 218 G C 0.323 175.222 174.900 -0.003 0.000 1.175 218 G CA -0.070 45.019 45.100 -0.018 0.000 0.812 218 G HN 0.468 nan 8.290 nan 0.000 0.523 219 Q N -0.790 119.013 119.800 0.006 0.000 2.089 219 Q HA 0.356 4.792 4.340 0.160 0.000 0.248 219 Q C 1.180 177.188 176.000 0.012 0.000 0.828 219 Q CA 0.021 55.828 55.803 0.006 0.000 1.102 219 Q CB 1.196 29.936 28.738 0.002 0.000 1.221 219 Q HN 0.307 nan 8.270 nan 0.000 0.455 220 G N 1.282 110.095 108.800 0.021 0.000 2.176 220 G HA2 -0.214 3.842 3.960 0.160 0.000 0.253 220 G HA3 -0.214 3.842 3.960 0.160 0.000 0.253 220 G C -0.154 174.761 174.900 0.025 0.000 0.979 220 G CA -0.245 44.868 45.100 0.023 0.000 0.641 220 G HN 0.322 nan 8.290 nan 0.000 0.530 221 N N 0.725 119.441 118.700 0.028 0.000 2.405 221 N HA 0.754 5.590 4.740 0.160 0.000 0.299 221 N C -0.138 175.402 175.510 0.050 0.000 1.075 221 N CA 0.566 53.634 53.050 0.030 0.000 0.884 221 N CB 1.984 40.482 38.487 0.018 0.000 1.194 221 N HN 0.999 nan 8.380 nan 0.000 0.491 222 A N 1.329 124.181 122.820 0.055 0.000 2.566 222 A HA 0.712 5.128 4.320 0.160 0.000 0.297 222 A C -0.822 176.805 177.584 0.071 0.000 1.059 222 A CA -0.722 51.364 52.037 0.083 0.000 0.691 222 A CB 1.058 20.122 19.000 0.107 0.000 1.282 222 A HN 0.662 nan 8.150 nan 0.000 0.401 223 I N -1.194 119.422 120.570 0.077 0.000 3.145 223 I HA 0.905 5.172 4.170 0.160 0.000 0.313 223 I C -0.889 175.299 176.117 0.117 0.000 1.122 223 I CA -1.287 60.041 61.300 0.047 0.000 0.987 223 I CB 2.158 40.127 38.000 -0.052 0.000 1.236 223 I HN 0.806 nan 8.210 nan 0.000 0.453 224 Y N 1.847 122.140 120.300 -0.011 0.000 2.468 224 Y HA 0.815 5.458 4.550 0.155 0.000 0.342 224 Y C -1.369 174.525 175.900 -0.010 0.000 1.021 224 Y CA -1.631 56.465 58.100 -0.006 0.000 1.079 224 Y CB 1.449 39.883 38.460 -0.044 0.000 1.226 224 Y HN 0.424 nan 8.280 nan 0.000 0.460 225 L N 4.472 125.726 121.223 0.053 0.000 2.679 225 L HA 0.711 5.148 4.340 0.160 0.000 0.238 225 L C 0.659 177.570 176.870 0.068 0.000 1.330 225 L CA 0.186 55.012 54.840 -0.023 0.000 0.935 225 L CB -0.174 41.886 42.059 0.001 0.000 1.243 225 L HN 1.143 nan 8.230 nan 0.000 0.484 226 A N 0.466 123.377 122.820 0.151 0.000 6.069 226 A HA -0.123 4.294 4.320 0.160 0.000 0.278 226 A C 0.496 178.152 177.584 0.120 0.000 2.017 226 A CA 1.380 53.518 52.037 0.169 0.000 0.717 226 A CB -0.678 18.369 19.000 0.078 0.000 1.159 226 A HN 0.660 nan 8.150 nan 0.000 0.378 227 E N 0.372 120.610 120.200 0.062 0.000 2.393 227 E HA 0.818 5.264 4.350 0.160 0.000 0.265 227 E C -0.545 176.080 176.600 0.042 0.000 0.941 227 E CA -0.888 55.540 56.400 0.047 0.000 0.801 227 E CB 1.362 31.066 29.700 0.006 0.000 1.313 227 E HN 0.789 nan 8.360 nan 0.000 0.435 228 R N 0.143 120.683 120.500 0.065 0.000 2.744 228 R HA 0.371 4.807 4.340 0.160 0.000 0.279 228 R C -1.026 175.335 176.300 0.103 0.000 0.977 228 R CA -0.844 55.296 56.100 0.067 0.000 0.906 228 R CB 1.688 32.037 30.300 0.082 0.000 1.197 228 R HN 0.555 nan 8.270 nan 0.000 0.463 229 D N 1.250 121.711 120.400 0.103 0.000 2.193 229 D HA 0.267 5.003 4.640 0.160 0.000 0.244 229 D C -0.614 175.794 176.300 0.179 0.000 1.064 229 D CA -0.355 53.733 54.000 0.148 0.000 0.845 229 D CB 1.455 42.323 40.800 0.113 0.000 1.148 229 D HN 0.595 nan 8.370 nan 0.000 0.464 230 C N 2.936 122.383 119.300 0.245 0.000 3.025 230 C HA 0.215 4.771 4.460 0.160 0.000 0.240 230 C C 1.655 176.684 174.990 0.064 0.000 2.061 230 C CA -0.541 58.559 59.018 0.136 0.000 1.571 230 C CB -0.999 26.785 27.740 0.073 0.000 3.075 230 C HN 0.516 nan 8.230 nan 0.000 0.479 231 S N 0.799 116.582 115.700 0.140 0.000 2.414 231 S HA -0.015 4.551 4.470 0.160 0.000 0.227 231 S C 0.881 175.524 174.600 0.071 0.000 1.022 231 S CA 0.632 58.904 58.200 0.120 0.000 0.958 231 S CB -0.161 63.133 63.200 0.157 0.000 0.797 231 S HN 0.627 nan 8.310 nan 0.000 0.493 232 M N 3.493 123.148 119.600 0.091 0.000 2.522 232 M HA 0.124 4.700 4.480 0.160 0.000 0.333 232 M C -0.242 176.062 176.300 0.006 0.000 1.632 232 M CA 0.224 55.570 55.300 0.076 0.000 1.293 232 M CB -0.791 31.856 32.600 0.080 0.000 1.857 232 M HN 0.361 nan 8.290 nan 0.000 0.456 233 Q N 3.738 123.526 119.800 -0.020 0.000 2.522 233 Q HA 0.580 5.016 4.340 0.160 0.000 0.285 233 Q C -1.522 174.412 176.000 -0.111 0.000 0.982 233 Q CA -1.189 54.570 55.803 -0.073 0.000 0.805 233 Q CB 1.644 30.324 28.738 -0.097 0.000 1.457 233 Q HN 0.660 nan 8.270 nan 0.000 0.394 234 R N 1.176 121.591 120.500 -0.141 0.000 2.532 234 R HA 0.420 4.857 4.340 0.160 0.000 0.297 234 R C -0.771 175.407 176.300 -0.204 0.000 0.984 234 R CA -0.467 55.514 56.100 -0.198 0.000 0.884 234 R CB 1.146 31.302 30.300 -0.241 0.000 1.182 234 R HN 0.887 nan 8.270 nan 0.000 0.442 235 R N 4.070 124.421 120.500 -0.248 0.000 3.184 235 R HA -0.217 4.220 4.340 0.160 0.000 0.242 235 R C -0.539 175.681 176.300 -0.133 0.000 0.907 235 R CA 1.188 57.156 56.100 -0.220 0.000 0.618 235 R CB -1.508 28.720 30.300 -0.121 0.000 1.016 235 R HN 0.880 nan 8.270 nan 0.000 0.469 236 H N -3.308 115.729 119.070 -0.054 0.000 2.958 236 H HA -0.202 4.450 4.556 0.159 0.000 0.274 236 H C 0.007 175.289 175.328 -0.078 0.000 1.184 236 H CA 1.587 57.599 56.048 -0.059 0.000 1.143 236 H CB -0.924 28.820 29.762 -0.031 0.000 1.297 236 H HN 0.550 nan 8.280 nan 0.000 0.356 237 Q N 1.117 120.896 119.800 -0.034 0.000 2.333 237 Q HA 0.370 4.806 4.340 0.160 0.000 0.265 237 Q C -0.379 175.574 176.000 -0.079 0.000 0.989 237 Q CA -0.634 55.138 55.803 -0.051 0.000 0.842 237 Q CB 1.039 29.749 28.738 -0.047 0.000 1.262 237 Q HN 0.161 nan 8.270 nan 0.000 0.451 238 K N 1.767 122.111 120.400 -0.094 0.000 2.489 238 K HA 0.044 4.460 4.320 0.160 0.000 0.278 238 K C 0.003 176.565 176.600 -0.063 0.000 1.000 238 K CA 0.034 56.264 56.287 -0.095 0.000 1.012 238 K CB 0.771 33.205 32.500 -0.112 0.000 0.903 238 K HN 0.437 nan 8.250 nan 0.000 0.485 239 V N 2.317 122.203 119.914 -0.047 0.000 3.371 239 V HA 0.068 4.284 4.120 0.160 0.000 0.246 239 V C -0.136 175.945 176.094 -0.022 0.000 1.303 239 V CA 0.054 62.336 62.300 -0.030 0.000 1.156 239 V CB 1.213 33.017 31.823 -0.031 0.000 0.929 239 V HN 0.460 nan 8.190 nan 0.000 0.459 240 V N 0.634 120.539 119.914 -0.015 0.000 2.888 240 V HA 0.601 4.817 4.120 0.160 0.000 0.309 240 V C -1.372 174.752 176.094 0.050 0.000 1.114 240 V CA -0.619 61.686 62.300 0.008 0.000 0.940 240 V CB 2.494 34.297 31.823 -0.032 0.000 1.021 240 V HN 0.441 nan 8.190 nan 0.000 0.426 241 E N 2.141 122.383 120.200 0.070 0.000 2.393 241 E HA 0.792 5.238 4.350 0.160 0.000 0.273 241 E C -1.244 175.426 176.600 0.117 0.000 0.918 241 E CA -0.931 55.521 56.400 0.087 0.000 0.773 241 E CB 2.683 32.410 29.700 0.047 0.000 1.275 241 E HN 0.862 nan 8.360 nan 0.000 0.451 242 E N -0.157 120.111 120.200 0.113 0.000 2.392 242 E HA 0.816 5.262 4.350 0.160 0.000 0.279 242 E C -1.687 174.905 176.600 -0.014 0.000 0.964 242 E CA -1.399 55.057 56.400 0.094 0.000 0.777 242 E CB 1.714 31.546 29.700 0.221 0.000 1.249 242 E HN 0.472 nan 8.360 nan 0.000 0.449 243 A N 2.193 124.912 122.820 -0.169 0.000 2.422 243 A HA 0.759 5.176 4.320 0.160 0.000 0.302 243 A C -2.741 174.488 177.584 -0.591 0.000 1.041 243 A CA -1.611 50.286 52.037 -0.234 0.000 0.708 243 A CB 1.614 20.557 19.000 -0.094 0.000 1.257 243 A HN 0.533 nan 8.150 nan 0.000 0.414 244 P HA 0.455 nan 4.420 nan 0.000 0.282 244 P C -0.165 177.073 177.300 -0.104 0.000 1.287 244 P CA -0.255 62.745 63.100 -0.166 0.000 0.792 244 P CB 0.851 32.509 31.700 -0.070 0.000 1.163 245 A N 0.715 123.516 122.820 -0.032 0.000 2.409 245 A HA 0.430 4.846 4.320 0.160 0.000 0.267 245 A C -2.131 175.460 177.584 0.011 0.000 1.127 245 A CA -1.372 50.663 52.037 -0.004 0.000 0.795 245 A CB -1.398 17.572 19.000 -0.049 0.000 1.061 245 A HN 0.346 nan 8.150 nan 0.000 0.502 246 P HA 0.263 nan 4.420 nan 0.000 0.264 246 P C 1.139 178.430 177.300 -0.015 0.000 1.193 246 P CA 1.751 64.853 63.100 0.004 0.000 0.763 246 P CB 0.790 32.455 31.700 -0.058 0.000 0.810 247 G N 3.068 111.857 108.800 -0.017 0.000 2.284 247 G HA2 -0.202 3.854 3.960 0.160 0.000 0.230 247 G HA3 -0.202 3.854 3.960 0.160 0.000 0.230 247 G C 0.156 175.062 174.900 0.010 0.000 1.021 247 G CA -0.491 44.612 45.100 0.005 0.000 0.619 247 G HN 0.479 nan 8.290 nan 0.000 0.510 248 I N 3.580 124.131 120.570 -0.032 0.000 2.517 248 I HA 0.285 4.551 4.170 0.160 0.000 0.285 248 I C 1.494 177.614 176.117 0.004 0.000 1.106 248 I CA 0.682 61.956 61.300 -0.044 0.000 1.402 248 I CB -0.079 37.861 38.000 -0.101 0.000 1.399 248 I HN 0.431 nan 8.210 nan 0.000 0.535 249 T N 4.506 119.075 114.554 0.025 0.000 2.874 249 T HA 0.341 4.787 4.350 0.160 0.000 0.281 249 T C -1.762 172.962 174.700 0.041 0.000 0.994 249 T CA -1.637 60.480 62.100 0.030 0.000 1.015 249 T CB 1.352 70.238 68.868 0.030 0.000 1.028 249 T HN 0.314 nan 8.240 nan 0.000 0.523 250 P HA -0.023 nan 4.420 nan 0.000 0.218 250 P C 1.095 178.432 177.300 0.062 0.000 1.149 250 P CA 0.883 64.017 63.100 0.056 0.000 0.817 250 P CB 0.062 31.792 31.700 0.050 0.000 0.785 251 E N -0.416 119.815 120.200 0.050 0.000 2.031 251 E HA -0.119 4.327 4.350 0.160 0.000 0.193 251 E C 2.058 178.704 176.600 0.076 0.000 0.994 251 E CA 0.919 57.350 56.400 0.052 0.000 0.800 251 E CB -1.146 28.570 29.700 0.027 0.000 0.752 251 E HN 0.175 nan 8.360 nan 0.000 0.447 252 L N 0.438 121.711 121.223 0.083 0.000 2.046 252 L HA -0.185 4.251 4.340 0.160 0.000 0.208 252 L C 2.685 179.630 176.870 0.124 0.000 1.077 252 L CA 1.282 56.213 54.840 0.151 0.000 0.747 252 L CB -0.246 41.917 42.059 0.172 0.000 0.896 252 L HN 0.119 nan 8.230 nan 0.000 0.432 253 R N 0.243 120.779 120.500 0.061 0.000 2.080 253 R HA -0.253 4.183 4.340 0.160 0.000 0.236 253 R C 2.452 178.702 176.300 -0.084 0.000 1.137 253 R CA 1.976 58.076 56.100 -0.001 0.000 0.943 253 R CB -0.241 30.101 30.300 0.070 0.000 0.846 253 R HN 0.174 nan 8.270 nan 0.000 0.431 254 R N -0.774 119.735 120.500 0.016 0.000 2.083 254 R HA -0.232 4.204 4.340 0.160 0.000 0.237 254 R C 2.233 178.443 176.300 -0.150 0.000 1.137 254 R CA 2.035 58.133 56.100 -0.004 0.000 0.951 254 R CB -0.602 29.750 30.300 0.086 0.000 0.851 254 R HN 0.406 nan 8.270 nan 0.000 0.434 255 Y N 0.426 120.622 120.300 -0.172 0.000 2.053 255 Y HA -0.293 4.354 4.550 0.162 0.000 0.277 255 Y C 2.073 177.771 175.900 -0.337 0.000 1.159 255 Y CA 2.090 60.074 58.100 -0.193 0.000 1.125 255 Y CB -0.303 38.094 38.460 -0.105 0.000 0.969 255 Y HN 0.150 nan 8.280 nan 0.000 0.492 256 I N 0.715 120.963 120.570 -0.537 0.000 2.439 256 I HA -0.053 4.213 4.170 0.160 0.000 0.251 256 I C 2.416 178.014 176.117 -0.864 0.000 1.139 256 I CA 1.679 62.451 61.300 -0.881 0.000 1.438 256 I CB -0.934 36.302 38.000 -1.274 0.000 1.085 256 I HN 0.363 nan 8.210 nan 0.000 0.427 257 G N -0.386 107.847 108.800 -0.945 0.000 2.418 257 G HA2 -0.239 3.818 3.960 0.160 0.000 0.217 257 G HA3 -0.239 3.818 3.960 0.160 0.000 0.217 257 G C 1.573 175.767 174.900 -1.176 0.000 1.158 257 G CA 0.768 44.969 45.100 -1.498 0.000 0.771 257 G HN 0.466 nan 8.290 nan 0.000 0.545 258 E N -0.143 119.543 120.200 -0.856 0.000 2.110 258 E HA -0.079 4.367 4.350 0.160 0.000 0.193 258 E C 2.705 179.066 176.600 -0.399 0.000 0.988 258 E CA 0.538 56.684 56.400 -0.424 0.000 0.804 258 E CB -0.037 29.502 29.700 -0.268 0.000 0.745 258 E HN 0.271 nan 8.360 nan 0.000 0.458 259 R N -0.007 120.167 120.500 -0.543 0.000 2.066 259 R HA -0.100 4.337 4.340 0.160 0.000 0.232 259 R C 2.434 178.435 176.300 -0.498 0.000 1.131 259 R CA 1.488 57.288 56.100 -0.499 0.000 0.955 259 R CB -0.384 29.553 30.300 -0.605 0.000 0.851 259 R HN 0.222 nan 8.270 nan 0.000 0.432 260 C N -0.284 118.645 119.300 -0.618 0.000 2.413 260 C HA -0.099 4.457 4.460 0.160 0.000 0.276 260 C C 2.819 177.541 174.990 -0.446 0.000 1.248 260 C CA 0.784 59.298 59.018 -0.840 0.000 1.742 260 C CB -1.066 26.236 27.740 -0.731 0.000 2.017 260 C HN 0.642 nan 8.230 nan 0.000 0.481 261 A N 0.314 122.997 122.820 -0.228 0.000 1.883 261 A HA -0.231 4.185 4.320 0.160 0.000 0.217 261 A C 2.294 179.844 177.584 -0.057 0.000 1.186 261 A CA 2.003 54.018 52.037 -0.038 0.000 0.624 261 A CB -0.602 18.434 19.000 0.060 0.000 0.822 261 A HN 0.611 nan 8.150 nan 0.000 0.444 262 K N -0.119 120.204 120.400 -0.128 0.000 2.026 262 K HA -0.124 4.292 4.320 0.160 0.000 0.208 262 K C 2.200 178.746 176.600 -0.091 0.000 1.048 262 K CA 1.412 57.637 56.287 -0.103 0.000 0.929 262 K CB -0.452 31.965 32.500 -0.139 0.000 0.713 262 K HN 0.363 nan 8.250 nan 0.000 0.439 263 A N 0.992 123.715 122.820 -0.162 0.000 1.948 263 A HA -0.209 4.207 4.320 0.160 0.000 0.220 263 A C 2.567 180.179 177.584 0.048 0.000 1.177 263 A CA 1.871 53.843 52.037 -0.108 0.000 0.636 263 A CB -1.035 17.808 19.000 -0.262 0.000 0.815 263 A HN 0.561 nan 8.150 nan 0.000 0.449 264 C N -1.306 118.054 119.300 0.100 0.000 2.422 264 C HA -0.039 4.517 4.460 0.160 0.000 0.279 264 C C 2.670 177.750 174.990 0.150 0.000 1.305 264 C CA 0.992 60.129 59.018 0.199 0.000 1.757 264 C CB -1.268 26.607 27.740 0.226 0.000 1.962 264 C HN 0.479 nan 8.230 nan 0.000 0.499 265 V N 1.047 121.007 119.914 0.077 0.000 2.488 265 V HA -0.128 4.088 4.120 0.160 0.000 0.246 265 V C 1.957 178.075 176.094 0.040 0.000 1.046 265 V CA 2.002 64.334 62.300 0.052 0.000 1.053 265 V CB -0.624 31.213 31.823 0.023 0.000 0.679 265 V HN 0.435 nan 8.190 nan 0.000 0.458 266 D N 0.580 120.995 120.400 0.026 0.000 2.183 266 D HA -0.025 4.711 4.640 0.160 0.000 0.203 266 D C 1.857 178.175 176.300 0.029 0.000 0.969 266 D CA 1.342 55.349 54.000 0.012 0.000 0.842 266 D CB -0.027 40.764 40.800 -0.014 0.000 0.957 266 D HN 0.643 nan 8.370 nan 0.000 0.484 267 I N -3.928 116.679 120.570 0.061 0.000 3.883 267 I HA 0.359 4.625 4.170 0.160 0.000 0.326 267 I C 1.072 177.247 176.117 0.096 0.000 1.283 267 I CA 0.250 61.596 61.300 0.077 0.000 1.161 267 I CB 0.108 38.169 38.000 0.102 0.000 1.012 267 I HN -0.051 nan 8.210 nan 0.000 0.421 268 G N 1.665 110.523 108.800 0.096 0.000 2.246 268 G HA2 -0.357 3.700 3.960 0.160 0.000 0.273 268 G HA3 -0.357 3.700 3.960 0.160 0.000 0.273 268 G C -0.031 174.927 174.900 0.097 0.000 1.055 268 G CA 0.196 45.343 45.100 0.078 0.000 0.851 268 G HN 0.648 nan 8.290 nan 0.000 0.500 269 Y N 0.430 120.753 120.300 0.039 0.000 2.597 269 Y HA 0.443 5.060 4.550 0.112 0.000 0.336 269 Y C 0.959 176.881 175.900 0.036 0.000 1.216 269 Y CA 0.269 58.394 58.100 0.041 0.000 1.463 269 Y CB 0.519 39.016 38.460 0.063 0.000 1.303 269 Y HN 0.386 nan 8.280 nan 0.000 0.576 270 R N 4.068 124.159 120.500 -0.683 0.000 2.575 270 R HA 0.542 4.978 4.340 0.160 0.000 0.293 270 R C -0.207 175.819 176.300 -0.456 0.000 0.983 270 R CA 0.214 56.086 56.100 -0.381 0.000 0.887 270 R CB 1.214 31.382 30.300 -0.220 0.000 1.184 270 R HN 1.017 nan 8.270 nan 0.000 0.445 271 G N 1.931 110.632 108.800 -0.165 0.000 2.615 271 G HA2 -0.087 3.970 3.960 0.160 0.000 0.218 271 G HA3 -0.087 3.970 3.960 0.160 0.000 0.218 271 G C -0.779 174.186 174.900 0.109 0.000 1.339 271 G CA -0.370 44.685 45.100 -0.075 0.000 0.884 271 G HN 0.869 nan 8.290 nan 0.000 0.559 272 A N -0.544 122.343 122.820 0.112 0.000 2.322 272 A HA 0.944 5.360 4.320 0.160 0.000 0.269 272 A C 0.888 178.657 177.584 0.308 0.000 1.094 272 A CA 1.126 53.272 52.037 0.181 0.000 0.807 272 A CB 0.981 20.033 19.000 0.086 0.000 1.047 272 A HN 2.630 nan 8.150 nan 0.000 0.487 273 G N -0.581 108.328 108.800 0.182 0.000 2.632 273 G HA2 0.571 4.627 3.960 0.160 0.000 0.292 273 G HA3 0.571 4.627 3.960 0.160 0.000 0.292 273 G C -1.108 173.725 174.900 -0.112 0.000 1.465 273 G CA -0.325 44.757 45.100 -0.029 0.000 0.824 273 G HN 0.866 nan 8.290 nan 0.000 0.509 274 T N 0.540 114.975 114.554 -0.199 0.000 2.861 274 T HA 0.567 5.013 4.350 0.160 0.000 0.287 274 T C -1.187 173.351 174.700 -0.270 0.000 1.003 274 T CA -0.291 61.748 62.100 -0.102 0.000 0.977 274 T CB 1.339 70.208 68.868 0.001 0.000 0.996 274 T HN 0.300 nan 8.240 nan 0.000 0.448 275 F N 2.048 121.983 119.950 -0.025 0.000 2.361 275 F HA 0.336 4.980 4.527 0.195 0.000 0.364 275 F C 1.040 176.669 175.800 -0.284 0.000 1.120 275 F CA -0.839 57.096 58.000 -0.109 0.000 1.102 275 F CB 0.824 39.809 39.000 -0.027 0.000 1.183 275 F HN 0.445 nan 8.300 nan 0.000 0.476 276 E N 4.025 124.040 120.200 -0.309 0.000 2.200 276 E HA 0.365 4.811 4.350 0.160 0.000 0.283 276 E C -1.220 175.045 176.600 -0.558 0.000 1.015 276 E CA -0.357 55.846 56.400 -0.328 0.000 0.819 276 E CB 1.093 30.667 29.700 -0.209 0.000 1.081 276 E HN 0.337 nan 8.360 nan 0.000 0.397 277 F N 2.043 121.938 119.950 -0.092 0.000 2.520 277 F HA 0.345 4.971 4.527 0.165 0.000 0.322 277 F C 0.131 175.972 175.800 0.067 0.000 1.103 277 F CA -0.949 57.103 58.000 0.087 0.000 0.926 277 F CB 1.000 40.193 39.000 0.321 0.000 1.154 277 F HN 0.170 nan 8.300 nan 0.000 0.453 278 L N 2.986 124.413 121.223 0.340 0.000 2.397 278 L HA 0.285 4.721 4.340 0.160 0.000 0.271 278 L C -0.841 176.317 176.870 0.480 0.000 1.148 278 L CA -0.213 54.819 54.840 0.319 0.000 0.825 278 L CB 0.798 42.984 42.059 0.211 0.000 1.117 278 L HN 0.584 nan 8.230 nan 0.000 0.456 279 F N 3.170 123.213 119.950 0.156 0.000 2.496 279 F HA 0.447 5.071 4.527 0.161 0.000 0.341 279 F C -0.299 175.502 175.800 0.001 0.000 1.134 279 F CA -0.273 57.718 58.000 -0.014 0.000 0.968 279 F CB 1.081 39.993 39.000 -0.147 0.000 1.205 279 F HN 0.460 nan 8.300 nan 0.000 0.436 280 E N 4.284 124.208 120.200 -0.460 0.000 2.331 280 E HA 0.245 4.691 4.350 0.160 0.000 0.275 280 E C -0.663 175.666 176.600 -0.450 0.000 0.895 280 E CA -0.716 55.469 56.400 -0.358 0.000 0.753 280 E CB 1.367 31.020 29.700 -0.077 0.000 1.216 280 E HN 0.719 nan 8.360 nan 0.000 0.434 281 N N 1.804 120.275 118.700 -0.383 0.000 2.710 281 N HA -0.253 4.584 4.740 0.160 0.000 0.249 281 N C 0.544 175.853 175.510 -0.335 0.000 1.059 281 N CA 1.489 54.376 53.050 -0.271 0.000 0.720 281 N CB -1.216 37.192 38.487 -0.132 0.000 0.983 281 N HN 0.949 nan 8.380 nan 0.000 0.544 282 G N -1.413 107.034 108.800 -0.588 0.000 2.148 282 G HA2 -0.314 3.742 3.960 0.160 0.000 0.254 282 G HA3 -0.314 3.742 3.960 0.160 0.000 0.254 282 G C -0.242 174.411 174.900 -0.412 0.000 0.981 282 G CA 0.725 45.559 45.100 -0.443 0.000 0.670 282 G HN 0.474 nan 8.290 nan 0.000 0.528 283 E N -0.717 119.154 120.200 -0.548 0.000 2.227 283 E HA 0.688 5.134 4.350 0.160 0.000 0.268 283 E C -0.468 175.820 176.600 -0.521 0.000 0.907 283 E CA -0.765 55.366 56.400 -0.448 0.000 0.786 283 E CB 1.310 30.759 29.700 -0.418 0.000 1.191 283 E HN 0.142 nan 8.360 nan 0.000 0.411 284 F N 1.125 120.921 119.950 -0.257 0.000 2.425 284 F HA 0.396 5.020 4.527 0.162 0.000 0.331 284 F C -0.333 175.266 175.800 -0.335 0.000 1.085 284 F CA -0.585 57.349 58.000 -0.109 0.000 1.028 284 F CB 0.987 39.843 39.000 -0.241 0.000 1.177 284 F HN 0.284 nan 8.300 nan 0.000 0.487 285 Y N 2.214 122.868 120.300 0.590 0.000 2.332 285 Y HA 0.238 4.883 4.550 0.158 0.000 0.325 285 Y C -0.430 175.785 175.900 0.526 0.000 1.054 285 Y CA -1.452 56.938 58.100 0.483 0.000 1.119 285 Y CB 0.890 39.507 38.460 0.261 0.000 1.168 285 Y HN 0.476 nan 8.280 nan 0.000 0.439 286 F N 5.562 125.785 119.950 0.455 0.000 2.629 286 F HA 0.124 4.742 4.527 0.151 0.000 0.369 286 F C 0.946 176.760 175.800 0.024 0.000 1.125 286 F CA 0.646 58.611 58.000 -0.057 0.000 1.330 286 F CB 0.634 39.595 39.000 -0.065 0.000 1.071 286 F HN 0.586 nan 8.300 nan 0.000 0.595 287 I N 0.346 120.366 120.570 -0.917 0.000 4.770 287 I HA 0.375 4.641 4.170 0.160 0.000 0.327 287 I C -0.869 174.769 176.117 -0.798 0.000 1.271 287 I CA -0.132 60.820 61.300 -0.580 0.000 1.320 287 I CB 0.374 38.245 38.000 -0.215 0.000 1.319 287 I HN 0.604 nan 8.210 nan 0.000 0.462 288 E N 1.578 121.020 120.200 -1.263 0.000 2.419 288 E HA 0.327 4.773 4.350 0.160 0.000 0.285 288 E C -1.764 174.514 176.600 -0.537 0.000 1.079 288 E CA -0.811 55.124 56.400 -0.775 0.000 0.864 288 E CB 1.608 31.139 29.700 -0.283 0.000 1.216 288 E HN 0.190 nan 8.360 nan 0.000 0.428 289 M N 2.989 122.541 119.600 -0.080 0.000 2.180 289 M HA 0.374 4.951 4.480 0.160 0.000 0.350 289 M C -1.303 174.927 176.300 -0.116 0.000 1.125 289 M CA -0.727 54.506 55.300 -0.111 0.000 1.031 289 M CB 1.003 33.511 32.600 -0.154 0.000 1.623 289 M HN 0.468 nan 8.290 nan 0.000 0.451 290 N N 3.821 122.438 118.700 -0.137 0.000 2.415 290 N HA 0.114 4.951 4.740 0.160 0.000 0.246 290 N C -0.160 175.330 175.510 -0.033 0.000 1.078 290 N CA 0.000 53.020 53.050 -0.051 0.000 0.942 290 N CB 0.927 39.400 38.487 -0.023 0.000 1.140 290 N HN 0.582 nan 8.380 nan 0.000 0.501 291 T N 0.527 115.118 114.554 0.063 0.000 4.309 291 T HA 0.351 4.797 4.350 0.160 0.000 0.242 291 T C 0.384 175.220 174.700 0.227 0.000 1.142 291 T CA -0.599 61.638 62.100 0.227 0.000 1.042 291 T CB -0.698 68.334 68.868 0.274 0.000 1.366 291 T HN 0.700 nan 8.240 nan 0.000 0.942 292 R N -0.949 119.659 120.500 0.179 0.000 2.829 292 R HA 0.535 4.971 4.340 0.160 0.000 0.283 292 R C -1.373 175.002 176.300 0.126 0.000 1.013 292 R CA -1.206 54.980 56.100 0.144 0.000 0.848 292 R CB 0.001 30.395 30.300 0.157 0.000 1.291 292 R HN 0.140 nan 8.270 nan 0.000 0.496 293 I N 1.046 121.692 120.570 0.127 0.000 2.892 293 I HA 0.032 4.299 4.170 0.160 0.000 0.287 293 I C -0.273 175.952 176.117 0.180 0.000 1.205 293 I CA 0.773 62.148 61.300 0.125 0.000 1.409 293 I CB 0.649 38.701 38.000 0.085 0.000 1.367 293 I HN 0.512 nan 8.210 nan 0.000 0.597 294 Q N 3.885 123.782 119.800 0.162 0.000 2.297 294 Q HA 0.318 4.754 4.340 0.160 0.000 0.268 294 Q C 0.906 176.961 176.000 0.091 0.000 1.045 294 Q CA -0.896 54.955 55.803 0.081 0.000 0.861 294 Q CB 1.998 30.762 28.738 0.043 0.000 1.344 294 Q HN 0.588 nan 8.270 nan 0.000 0.452 295 V N 1.240 120.979 119.914 -0.292 0.000 2.282 295 V HA -0.278 3.938 4.120 0.160 0.000 0.249 295 V C 1.841 177.891 176.094 -0.073 0.000 1.057 295 V CA 2.361 64.455 62.300 -0.343 0.000 1.032 295 V CB -0.517 30.994 31.823 -0.521 0.000 0.645 295 V HN 0.840 nan 8.190 nan 0.000 0.447 296 E N 0.855 121.017 120.200 -0.063 0.000 2.445 296 E HA -0.164 4.282 4.350 0.160 0.000 0.189 296 E C 1.742 178.317 176.600 -0.042 0.000 1.069 296 E CA 0.468 56.833 56.400 -0.058 0.000 0.871 296 E CB -0.828 28.857 29.700 -0.025 0.000 0.991 296 E HN 0.910 nan 8.360 nan 0.000 0.481 297 H N 1.402 120.484 119.070 0.020 0.000 2.357 297 H HA -0.051 4.606 4.556 0.168 0.000 0.296 297 H C -0.961 174.385 175.328 0.030 0.000 1.108 297 H CA 1.447 57.516 56.048 0.036 0.000 1.273 297 H CB -1.894 27.900 29.762 0.052 0.000 1.367 297 H HN 0.169 nan 8.280 nan 0.000 0.498 298 P HA -0.137 nan 4.420 nan 0.000 0.219 298 P C 2.207 179.458 177.300 -0.083 0.000 1.146 298 P CA 1.836 64.760 63.100 -0.293 0.000 0.808 298 P CB -0.279 31.220 31.700 -0.334 0.000 0.779 299 V N -3.570 116.312 119.914 -0.053 0.000 2.343 299 V HA -0.233 3.984 4.120 0.160 0.000 0.247 299 V C 1.995 178.097 176.094 0.013 0.000 1.051 299 V CA 2.537 64.837 62.300 -0.000 0.000 1.036 299 V CB -2.351 29.476 31.823 0.006 0.000 0.654 299 V HN 0.061 nan 8.190 nan 0.000 0.451 300 T N 0.402 114.971 114.554 0.025 0.000 2.746 300 T HA -0.171 4.275 4.350 0.160 0.000 0.267 300 T C 1.822 176.542 174.700 0.032 0.000 1.039 300 T CA 2.055 64.177 62.100 0.036 0.000 1.142 300 T CB -0.385 68.522 68.868 0.065 0.000 0.866 300 T HN 0.697 nan 8.240 nan 0.000 0.444 301 E N 0.873 121.098 120.200 0.043 0.000 2.070 301 E HA -0.137 4.309 4.350 0.160 0.000 0.197 301 E C 2.307 178.897 176.600 -0.017 0.000 1.004 301 E CA 1.119 57.538 56.400 0.031 0.000 0.805 301 E CB -0.216 29.520 29.700 0.060 0.000 0.744 301 E HN 0.390 nan 8.360 nan 0.000 0.451 302 M N 0.444 120.028 119.600 -0.026 0.000 2.159 302 M HA -0.111 4.466 4.480 0.160 0.000 0.263 302 M C 2.604 178.822 176.300 -0.137 0.000 1.063 302 M CA 1.261 56.499 55.300 -0.103 0.000 1.110 302 M CB -0.884 31.713 32.600 -0.005 0.000 1.374 302 M HN 0.234 nan 8.290 nan 0.000 0.411 303 I N -2.384 118.194 120.570 0.013 0.000 3.419 303 I HA -0.001 4.265 4.170 0.160 0.000 0.286 303 I C 1.738 177.873 176.117 0.031 0.000 1.268 303 I CA 1.188 62.536 61.300 0.079 0.000 1.414 303 I CB -0.456 37.596 38.000 0.086 0.000 1.074 303 I HN 0.219 nan 8.210 nan 0.000 0.457 304 T N -3.744 110.807 114.554 -0.006 0.000 2.955 304 T HA 0.461 4.907 4.350 0.160 0.000 0.251 304 T C 1.616 176.301 174.700 -0.025 0.000 1.002 304 T CA 0.492 62.586 62.100 -0.011 0.000 0.970 304 T CB 0.593 69.449 68.868 -0.019 0.000 1.091 304 T HN 0.559 nan 8.240 nan 0.000 0.495 305 G N 1.180 109.957 108.800 -0.038 0.000 2.176 305 G HA2 -0.227 3.830 3.960 0.160 0.000 0.253 305 G HA3 -0.227 3.830 3.960 0.160 0.000 0.253 305 G C 0.049 174.936 174.900 -0.021 0.000 0.979 305 G CA -0.017 45.061 45.100 -0.037 0.000 0.641 305 G HN 0.759 nan 8.290 nan 0.000 0.530 306 V N 1.884 121.791 119.914 -0.012 0.000 2.432 306 V HA 0.364 4.580 4.120 0.160 0.000 0.271 306 V C 0.305 176.410 176.094 0.019 0.000 1.046 306 V CA -0.593 61.706 62.300 -0.002 0.000 0.945 306 V CB 1.693 33.512 31.823 -0.006 0.000 0.992 306 V HN 0.320 nan 8.190 nan 0.000 0.471 307 D N 4.643 125.053 120.400 0.016 0.000 2.383 307 D HA 0.149 4.885 4.640 0.160 0.000 0.245 307 D C 0.991 177.305 176.300 0.022 0.000 1.263 307 D CA 0.118 54.135 54.000 0.028 0.000 0.936 307 D CB 1.010 41.820 40.800 0.018 0.000 1.053 307 D HN 0.471 nan 8.370 nan 0.000 0.507 308 L N 3.949 125.193 121.223 0.036 0.000 2.046 308 L HA -0.185 4.251 4.340 0.160 0.000 0.208 308 L C 2.210 179.063 176.870 -0.028 0.000 1.077 308 L CA 0.583 55.429 54.840 0.009 0.000 0.747 308 L CB -0.137 41.936 42.059 0.023 0.000 0.896 308 L HN 0.512 nan 8.230 nan 0.000 0.432 309 I N 0.010 120.542 120.570 -0.062 0.000 2.226 309 I HA -0.272 3.995 4.170 0.160 0.000 0.245 309 I C 2.402 178.519 176.117 -0.001 0.000 1.100 309 I CA 1.605 62.877 61.300 -0.047 0.000 1.374 309 I CB -0.973 36.972 38.000 -0.091 0.000 1.057 309 I HN 0.279 nan 8.210 nan 0.000 0.413 310 K N 0.565 120.964 120.400 -0.002 0.000 2.057 310 K HA -0.153 4.264 4.320 0.160 0.000 0.206 310 K C 2.018 178.618 176.600 0.001 0.000 1.050 310 K CA 0.975 57.263 56.287 0.003 0.000 0.935 310 K CB -0.021 32.481 32.500 0.004 0.000 0.715 310 K HN 0.210 nan 8.250 nan 0.000 0.439 311 E N 1.153 121.352 120.200 -0.001 0.000 2.085 311 E HA -0.238 4.208 4.350 0.160 0.000 0.194 311 E C 2.020 178.613 176.600 -0.011 0.000 0.994 311 E CA 1.289 57.687 56.400 -0.003 0.000 0.801 311 E CB -0.195 29.507 29.700 0.002 0.000 0.743 311 E HN 0.394 nan 8.360 nan 0.000 0.453 312 Q N 0.041 119.833 119.800 -0.013 0.000 2.152 312 Q HA -0.129 4.308 4.340 0.160 0.000 0.206 312 Q C 2.416 178.382 176.000 -0.057 0.000 0.985 312 Q CA 1.082 56.860 55.803 -0.043 0.000 0.863 312 Q CB -0.137 28.581 28.738 -0.034 0.000 0.904 312 Q HN 0.293 nan 8.270 nan 0.000 0.422 313 L N -0.380 120.831 121.223 -0.020 0.000 2.109 313 L HA -0.122 4.314 4.340 0.160 0.000 0.207 313 L C 2.436 179.294 176.870 -0.020 0.000 1.086 313 L CA 0.827 55.658 54.840 -0.016 0.000 0.760 313 L CB -0.299 41.767 42.059 0.012 0.000 0.910 313 L HN 0.122 nan 8.230 nan 0.000 0.437 314 R N 0.296 120.787 120.500 -0.015 0.000 2.075 314 R HA -0.097 4.339 4.340 0.160 0.000 0.232 314 R C 2.294 178.582 176.300 -0.019 0.000 1.126 314 R CA 1.342 57.434 56.100 -0.013 0.000 0.963 314 R CB -0.393 29.901 30.300 -0.008 0.000 0.858 314 R HN 0.303 nan 8.270 nan 0.000 0.435 315 I N 0.654 121.209 120.570 -0.025 0.000 2.286 315 I HA -0.244 4.022 4.170 0.160 0.000 0.248 315 I C 2.594 178.686 176.117 -0.041 0.000 1.115 315 I CA 1.181 62.463 61.300 -0.030 0.000 1.392 315 I CB -0.336 37.644 38.000 -0.034 0.000 1.065 315 I HN 0.180 nan 8.210 nan 0.000 0.418 316 A N 0.683 123.470 122.820 -0.054 0.000 1.898 316 A HA -0.089 4.327 4.320 0.160 0.000 0.216 316 A C 2.412 179.977 177.584 -0.030 0.000 1.181 316 A CA 1.592 53.595 52.037 -0.057 0.000 0.620 316 A CB -0.762 18.187 19.000 -0.086 0.000 0.819 316 A HN 0.409 nan 8.150 nan 0.000 0.442 317 A N -1.717 121.089 122.820 -0.022 0.000 2.248 317 A HA 0.363 4.779 4.320 0.160 0.000 0.210 317 A C 1.847 179.424 177.584 -0.011 0.000 1.174 317 A CA 1.348 53.379 52.037 -0.011 0.000 0.750 317 A CB -1.099 17.897 19.000 -0.007 0.000 0.780 317 A HN 1.932 nan 8.150 nan 0.000 0.478 318 G N -1.614 107.176 108.800 -0.015 0.000 2.157 318 G HA2 -0.256 3.801 3.960 0.160 0.000 0.248 318 G HA3 -0.256 3.801 3.960 0.160 0.000 0.248 318 G C 0.074 174.968 174.900 -0.011 0.000 0.979 318 G CA 0.221 45.313 45.100 -0.014 0.000 0.650 318 G HN 0.624 nan 8.290 nan 0.000 0.529 319 Q N 1.511 121.304 119.800 -0.011 0.000 2.289 319 Q HA 0.297 4.733 4.340 0.160 0.000 0.273 319 Q C -1.887 174.108 176.000 -0.008 0.000 1.029 319 Q CA -1.095 54.703 55.803 -0.008 0.000 0.896 319 Q CB 0.974 29.708 28.738 -0.007 0.000 1.182 319 Q HN 0.339 nan 8.270 nan 0.000 0.385 320 P HA -0.018 nan 4.420 nan 0.000 0.272 320 P C -0.344 176.954 177.300 -0.004 0.000 1.223 320 P CA -0.079 63.018 63.100 -0.004 0.000 0.784 320 P CB 0.663 32.361 31.700 -0.003 0.000 0.923 321 L N 2.060 123.282 121.223 -0.001 0.000 2.654 321 L HA -0.072 4.364 4.340 0.160 0.000 0.271 321 L C 1.963 178.828 176.870 -0.008 0.000 1.169 321 L CA 0.361 55.199 54.840 -0.003 0.000 0.947 321 L CB -0.110 41.949 42.059 0.001 0.000 1.232 321 L HN 0.553 nan 8.230 nan 0.000 0.486 322 S N 4.777 120.470 115.700 -0.011 0.000 2.461 322 S HA 0.016 4.582 4.470 0.160 0.000 0.228 322 S C 0.757 175.345 174.600 -0.020 0.000 1.005 322 S CA -0.111 58.081 58.200 -0.013 0.000 0.942 322 S CB -0.012 63.181 63.200 -0.011 0.000 0.776 322 S HN 0.525 nan 8.310 nan 0.000 0.514 323 I N 0.669 121.223 120.570 -0.027 0.000 2.312 323 I HA 0.557 4.823 4.170 0.160 0.000 0.290 323 I C -0.651 175.434 176.117 -0.053 0.000 1.008 323 I CA -0.939 60.335 61.300 -0.044 0.000 1.226 323 I CB 0.689 38.656 38.000 -0.055 0.000 1.371 323 I HN -0.081 nan 8.210 nan 0.000 0.468 324 K N 3.888 124.253 120.400 -0.058 0.000 2.202 324 K HA 0.118 4.534 4.320 0.160 0.000 0.264 324 K C 0.962 177.501 176.600 -0.103 0.000 1.010 324 K CA -0.359 55.891 56.287 -0.061 0.000 0.940 324 K CB 0.917 33.390 32.500 -0.044 0.000 0.983 324 K HN 0.449 nan 8.250 nan 0.000 0.475 325 Q N 1.848 121.587 119.800 -0.101 0.000 2.096 325 Q HA -0.248 4.188 4.340 0.160 0.000 0.208 325 Q C 0.812 176.698 176.000 -0.191 0.000 0.993 325 Q CA 1.882 57.589 55.803 -0.161 0.000 0.862 325 Q CB -0.016 28.663 28.738 -0.098 0.000 0.915 325 Q HN 0.635 nan 8.270 nan 0.000 0.416 326 E N -0.549 119.579 120.200 -0.119 0.000 2.516 326 E HA -0.124 4.322 4.350 0.160 0.000 0.199 326 E C 1.092 177.583 176.600 -0.182 0.000 1.069 326 E CA 0.361 56.702 56.400 -0.098 0.000 0.876 326 E CB 0.099 29.788 29.700 -0.018 0.000 0.843 326 E HN 0.498 nan 8.360 nan 0.000 0.530 327 E N -0.263 119.788 120.200 -0.248 0.000 2.400 327 E HA 0.012 4.458 4.350 0.160 0.000 0.195 327 E C -0.103 176.150 176.600 -0.578 0.000 1.012 327 E CA -0.008 56.207 56.400 -0.308 0.000 0.875 327 E CB 0.825 30.436 29.700 -0.148 0.000 0.859 327 E HN -0.043 nan 8.360 nan 0.000 0.498 328 V N 3.487 123.081 119.914 -0.534 0.000 2.405 328 V HA 0.066 4.283 4.120 0.160 0.000 0.264 328 V C -0.317 175.467 176.094 -0.517 0.000 1.048 328 V CA -0.099 61.938 62.300 -0.437 0.000 0.966 328 V CB 0.087 31.711 31.823 -0.332 0.000 1.015 328 V HN 0.202 nan 8.190 nan 0.000 0.477 329 H N 3.028 122.067 119.070 -0.052 0.000 2.489 329 H HA 0.418 5.072 4.556 0.162 0.000 0.343 329 H C -0.371 174.949 175.328 -0.013 0.000 1.086 329 H CA -0.782 55.249 56.048 -0.028 0.000 1.198 329 H CB 2.078 31.833 29.762 -0.012 0.000 1.490 329 H HN 0.372 nan 8.280 nan 0.000 0.504 330 V N 3.978 123.963 119.914 0.118 0.000 2.585 330 V HA 0.089 4.305 4.120 0.160 0.000 0.296 330 V C 0.727 176.883 176.094 0.103 0.000 1.035 330 V CA 0.368 62.719 62.300 0.085 0.000 1.084 330 V CB 0.299 32.160 31.823 0.064 0.000 0.953 330 V HN 0.657 nan 8.190 nan 0.000 0.483 331 R N 3.590 124.160 120.500 0.115 0.000 2.510 331 R HA 0.573 5.010 4.340 0.160 0.000 0.287 331 R C 0.189 176.630 176.300 0.234 0.000 1.084 331 R CA 0.455 56.639 56.100 0.141 0.000 0.934 331 R CB 1.554 31.934 30.300 0.134 0.000 1.201 331 R HN 1.094 nan 8.270 nan 0.000 0.431 332 G N 2.304 111.198 108.800 0.157 0.000 2.598 332 G HA2 -0.306 3.750 3.960 0.160 0.000 0.244 332 G HA3 -0.306 3.750 3.960 0.160 0.000 0.244 332 G C -1.158 173.780 174.900 0.064 0.000 1.302 332 G CA 0.292 45.422 45.100 0.050 0.000 0.903 332 G HN 0.891 nan 8.290 nan 0.000 0.575 333 H N -0.939 118.004 119.070 -0.213 0.000 3.038 333 H HA 0.670 5.324 4.556 0.163 0.000 0.362 333 H C -0.170 175.107 175.328 -0.085 0.000 1.167 333 H CA 0.284 56.269 56.048 -0.106 0.000 1.197 333 H CB 1.576 31.258 29.762 -0.134 0.000 1.840 333 H HN 1.449 nan 8.280 nan 0.000 0.540 334 A N 3.609 126.446 122.820 0.028 0.000 2.422 334 A HA 0.665 5.081 4.320 0.160 0.000 0.302 334 A C -1.478 176.193 177.584 0.145 0.000 1.041 334 A CA -0.559 51.558 52.037 0.133 0.000 0.708 334 A CB 1.363 20.449 19.000 0.143 0.000 1.257 334 A HN 0.409 nan 8.150 nan 0.000 0.414 335 V N 1.480 121.498 119.914 0.172 0.000 2.680 335 V HA 0.612 4.828 4.120 0.160 0.000 0.309 335 V C -0.163 176.006 176.094 0.124 0.000 1.052 335 V CA -0.542 61.865 62.300 0.179 0.000 0.908 335 V CB 1.823 33.788 31.823 0.236 0.000 1.001 335 V HN 0.976 nan 8.190 nan 0.000 0.431 336 E N 2.514 122.774 120.200 0.101 0.000 2.199 336 E HA 0.481 4.927 4.350 0.160 0.000 0.265 336 E C -1.652 174.982 176.600 0.057 0.000 0.882 336 E CA -0.467 55.972 56.400 0.066 0.000 0.759 336 E CB 1.729 31.442 29.700 0.023 0.000 1.148 336 E HN 0.739 nan 8.360 nan 0.000 0.412 337 C N 4.690 124.028 119.300 0.064 0.000 2.281 337 C HA 0.443 5.000 4.460 0.160 0.000 0.325 337 C C 0.292 175.315 174.990 0.055 0.000 1.282 337 C CA -0.689 58.360 59.018 0.051 0.000 1.640 337 C CB 0.013 27.789 27.740 0.060 0.000 2.288 337 C HN 0.733 nan 8.230 nan 0.000 0.507 338 R N 2.907 123.424 120.500 0.028 0.000 2.401 338 R HA 0.294 4.730 4.340 0.160 0.000 0.299 338 R C -0.324 176.010 176.300 0.057 0.000 1.064 338 R CA 0.044 56.157 56.100 0.023 0.000 1.000 338 R CB 0.313 30.613 30.300 -0.000 0.000 0.973 338 R HN 0.560 nan 8.270 nan 0.000 0.438 339 I N 3.896 124.511 120.570 0.075 0.000 2.307 339 I HA 0.179 4.445 4.170 0.160 0.000 0.289 339 I C -0.112 176.060 176.117 0.090 0.000 1.021 339 I CA -0.367 61.004 61.300 0.118 0.000 1.224 339 I CB 0.823 38.954 38.000 0.220 0.000 1.376 339 I HN 0.577 nan 8.210 nan 0.000 0.470 340 N N 3.953 122.706 118.700 0.088 0.000 2.361 340 N HA 0.581 5.417 4.740 0.160 0.000 0.302 340 N C -0.203 175.357 175.510 0.082 0.000 1.074 340 N CA -0.627 52.472 53.050 0.081 0.000 0.850 340 N CB 2.134 40.668 38.487 0.079 0.000 1.228 340 N HN 0.682 nan 8.380 nan 0.000 0.491 341 A N 2.418 125.284 122.820 0.077 0.000 2.671 341 A HA 0.219 4.636 4.320 0.160 0.000 0.306 341 A C -0.286 177.330 177.584 0.054 0.000 1.473 341 A CA -0.028 52.047 52.037 0.064 0.000 1.155 341 A CB -0.596 18.442 19.000 0.063 0.000 1.123 341 A HN 0.803 nan 8.150 nan 0.000 0.545 342 E N 1.387 121.615 120.200 0.047 0.000 2.392 342 E HA 0.275 4.721 4.350 0.160 0.000 0.279 342 E C -1.685 174.908 176.600 -0.012 0.000 0.964 342 E CA -1.025 55.398 56.400 0.039 0.000 0.777 342 E CB 0.872 30.629 29.700 0.096 0.000 1.249 342 E HN 0.199 nan 8.360 nan 0.000 0.449 343 D N 2.886 123.256 120.400 -0.050 0.000 2.434 343 D HA 0.044 4.780 4.640 0.160 0.000 0.252 343 D C -1.213 174.919 176.300 -0.279 0.000 1.185 343 D CA -1.861 52.063 54.000 -0.126 0.000 0.886 343 D CB 1.268 41.997 40.800 -0.119 0.000 1.148 343 D HN 0.250 nan 8.370 nan 0.000 0.483 344 P HA -0.080 nan 4.420 nan 0.000 0.226 344 P C 0.547 177.487 177.300 -0.601 0.000 1.153 344 P CA 0.854 63.729 63.100 -0.376 0.000 0.777 344 P CB 0.492 32.088 31.700 -0.174 0.000 0.794 345 N N -1.111 117.327 118.700 -0.437 0.000 2.356 345 N HA -0.015 4.822 4.740 0.160 0.000 0.178 345 N C 1.218 176.512 175.510 -0.360 0.000 1.075 345 N CA 1.089 53.927 53.050 -0.353 0.000 0.889 345 N CB 0.245 38.627 38.487 -0.176 0.000 0.999 345 N HN 0.168 nan 8.380 nan 0.000 0.464 346 T N -4.520 109.795 114.554 -0.397 0.000 2.966 346 T HA 0.194 4.640 4.350 0.160 0.000 0.254 346 T C 0.400 175.098 174.700 -0.003 0.000 0.961 346 T CA -0.244 61.764 62.100 -0.154 0.000 0.915 346 T CB 0.001 68.834 68.868 -0.059 0.000 1.186 346 T HN 0.056 nan 8.240 nan 0.000 0.505 347 F N 0.630 120.579 119.950 -0.001 0.000 2.914 347 F HA -0.170 4.454 4.527 0.161 0.000 0.304 347 F C 0.155 175.956 175.800 0.002 0.000 0.712 347 F CA -0.268 57.732 58.000 0.000 0.000 1.211 347 F CB -2.379 36.620 39.000 -0.002 0.000 1.515 347 F HN 0.257 nan 8.300 nan 0.000 0.350 348 L N 1.913 123.196 121.223 0.100 0.000 2.416 348 L HA 0.315 4.751 4.340 0.160 0.000 0.272 348 L C -1.746 175.151 176.870 0.044 0.000 1.161 348 L CA -1.793 53.084 54.840 0.063 0.000 0.845 348 L CB 0.098 42.173 42.059 0.028 0.000 1.119 348 L HN -0.323 nan 8.230 nan 0.000 0.464 349 P HA -0.027 nan 4.420 nan 0.000 0.265 349 P C -0.554 176.751 177.300 0.009 0.000 1.193 349 P CA 0.063 63.183 63.100 0.032 0.000 0.765 349 P CB 0.749 32.465 31.700 0.027 0.000 0.823 350 S N 4.127 119.833 115.700 0.010 0.000 2.457 350 S HA 0.372 4.938 4.470 0.160 0.000 0.216 350 S C -2.109 172.486 174.600 -0.008 0.000 1.392 350 S CA -1.805 56.392 58.200 -0.005 0.000 1.102 350 S CB -0.307 62.890 63.200 -0.005 0.000 1.114 350 S HN 0.251 nan 8.310 nan 0.000 0.484 351 P HA 0.661 nan 4.420 nan 0.000 0.286 351 P C 0.504 177.773 177.300 -0.052 0.000 1.293 351 P CA 0.137 63.210 63.100 -0.046 0.000 0.770 351 P CB 0.435 32.078 31.700 -0.095 0.000 1.206 352 G N -1.325 107.430 108.800 -0.075 0.000 2.331 352 G HA2 0.007 4.063 3.960 0.160 0.000 0.402 352 G HA3 0.007 4.063 3.960 0.160 0.000 0.402 352 G C -1.512 173.335 174.900 -0.089 0.000 1.275 352 G CA -0.676 44.379 45.100 -0.074 0.000 1.003 352 G HN 0.733 nan 8.290 nan 0.000 0.500 353 K N -0.248 120.110 120.400 -0.070 0.000 2.156 353 K HA 0.679 5.096 4.320 0.160 0.000 0.271 353 K C -0.020 176.563 176.600 -0.028 0.000 0.995 353 K CA -0.764 55.479 56.287 -0.073 0.000 0.890 353 K CB 0.715 33.184 32.500 -0.051 0.000 1.073 353 K HN 0.400 nan 8.250 nan 0.000 0.454 354 I N 4.440 124.998 120.570 -0.021 0.000 2.301 354 I HA 0.036 4.303 4.170 0.160 0.000 0.292 354 I C 1.397 177.551 176.117 0.062 0.000 1.046 354 I CA -0.268 61.052 61.300 0.032 0.000 1.282 354 I CB 1.461 39.482 38.000 0.035 0.000 1.409 354 I HN 0.841 nan 8.210 nan 0.000 0.484 355 T N 2.727 117.322 114.554 0.069 0.000 3.044 355 T HA 0.107 4.553 4.350 0.160 0.000 0.255 355 T C 0.865 175.623 174.700 0.096 0.000 1.073 355 T CA 0.164 62.306 62.100 0.070 0.000 1.125 355 T CB 0.228 69.125 68.868 0.047 0.000 0.908 355 T HN 0.535 nan 8.240 nan 0.000 0.480 356 R N -0.347 120.224 120.500 0.118 0.000 2.522 356 R HA 0.574 5.011 4.340 0.160 0.000 0.283 356 R C -2.331 174.097 176.300 0.214 0.000 1.074 356 R CA -0.960 55.223 56.100 0.137 0.000 0.925 356 R CB 1.568 31.913 30.300 0.076 0.000 1.205 356 R HN 0.309 nan 8.270 nan 0.000 0.436 357 F N 3.468 123.462 119.950 0.074 0.000 2.529 357 F HA 0.473 5.097 4.527 0.161 0.000 0.320 357 F C -1.387 174.472 175.800 0.098 0.000 1.118 357 F CA -0.638 57.403 58.000 0.069 0.000 0.915 357 F CB 1.623 40.671 39.000 0.080 0.000 1.161 357 F HN 0.705 nan 8.300 nan 0.000 0.445 358 H N 4.244 122.748 119.070 -0.943 0.000 2.934 358 H HA 0.677 5.330 4.556 0.162 0.000 0.340 358 H C -1.309 173.318 175.328 -1.170 0.000 1.008 358 H CA -0.387 55.127 56.048 -0.891 0.000 1.317 358 H CB 1.589 31.105 29.762 -0.410 0.000 1.670 358 H HN 0.893 nan 8.280 nan 0.000 0.516 359 A N 5.938 127.818 122.820 -1.567 0.000 2.316 359 A HA 0.485 4.901 4.320 0.160 0.000 0.284 359 A C -2.344 174.716 177.584 -0.874 0.000 1.115 359 A CA -1.447 49.819 52.037 -1.287 0.000 0.812 359 A CB -0.019 18.360 19.000 -1.035 0.000 1.064 359 A HN 0.619 nan 8.150 nan 0.000 0.489 360 P HA 0.430 nan 4.420 nan 0.000 0.274 360 P C 0.148 177.328 177.300 -0.199 0.000 1.231 360 P CA 0.171 63.088 63.100 -0.306 0.000 0.790 360 P CB 1.457 33.037 31.700 -0.200 0.000 0.951 361 G N -0.752 107.992 108.800 -0.093 0.000 3.176 361 G HA2 0.755 4.811 3.960 0.160 0.000 0.272 361 G HA3 0.755 4.811 3.960 0.160 0.000 0.272 361 G C -0.426 174.497 174.900 0.038 0.000 1.349 361 G CA -0.638 44.451 45.100 -0.017 0.000 0.953 361 G HN 0.813 nan 8.290 nan 0.000 0.559 362 G N -2.049 106.797 108.800 0.076 0.000 2.555 362 G HA2 0.343 4.399 3.960 0.160 0.000 0.686 362 G HA3 0.343 4.399 3.960 0.160 0.000 0.686 362 G C -0.564 174.466 174.900 0.216 0.000 1.275 362 G CA -0.487 44.687 45.100 0.123 0.000 0.871 362 G HN 1.268 nan 8.290 nan 0.000 0.603 363 F N 2.027 122.005 119.950 0.047 0.000 2.612 363 F HA 0.394 5.017 4.527 0.161 0.000 0.389 363 F C 1.804 177.659 175.800 0.091 0.000 1.055 363 F CA 1.292 59.331 58.000 0.066 0.000 1.232 363 F CB 0.450 39.487 39.000 0.061 0.000 1.044 363 F HN 2.203 nan 8.300 nan 0.000 0.560 364 G N 3.602 112.443 108.800 0.068 0.000 2.179 364 G HA2 -0.200 3.856 3.960 0.160 0.000 0.260 364 G HA3 -0.200 3.856 3.960 0.160 0.000 0.260 364 G C -0.328 174.627 174.900 0.092 0.000 0.977 364 G CA 0.123 45.217 45.100 -0.010 0.000 0.641 364 G HN 0.760 nan 8.290 nan 0.000 0.533 365 V N 1.045 121.030 119.914 0.118 0.000 2.370 365 V HA 0.678 4.894 4.120 0.160 0.000 0.279 365 V C 0.556 176.735 176.094 0.142 0.000 1.029 365 V CA -0.482 61.890 62.300 0.120 0.000 0.870 365 V CB 1.527 33.408 31.823 0.097 0.000 0.984 365 V HN 0.461 nan 8.190 nan 0.000 0.451 366 R N 4.828 125.424 120.500 0.160 0.000 2.513 366 R HA 0.376 4.812 4.340 0.160 0.000 0.301 366 R C -1.527 174.931 176.300 0.264 0.000 0.968 366 R CA -0.606 55.597 56.100 0.172 0.000 0.872 366 R CB 1.514 31.876 30.300 0.104 0.000 1.177 366 R HN 0.853 nan 8.270 nan 0.000 0.444 367 W N 6.508 127.830 121.300 0.038 0.000 2.475 367 W HA 0.344 5.106 4.660 0.171 0.000 0.320 367 W C -1.357 175.190 176.519 0.046 0.000 1.022 367 W CA -0.609 56.764 57.345 0.047 0.000 1.240 367 W CB 1.738 31.234 29.460 0.060 0.000 1.328 367 W HN 0.525 nan 8.180 nan 0.000 0.439 368 E N 4.692 124.585 120.200 -0.513 0.000 2.101 368 E HA 0.302 4.748 4.350 0.160 0.000 0.260 368 E C -0.994 175.135 176.600 -0.785 0.000 0.897 368 E CA -0.173 55.935 56.400 -0.487 0.000 0.744 368 E CB 1.935 31.483 29.700 -0.252 0.000 1.140 368 E HN 0.314 nan 8.360 nan 0.000 0.419 369 S N 1.450 116.700 115.700 -0.750 0.000 2.543 369 S HA 0.162 4.728 4.470 0.160 0.000 0.274 369 S C 0.196 174.617 174.600 -0.298 0.000 1.149 369 S CA -0.672 57.160 58.200 -0.613 0.000 0.866 369 S CB 0.589 63.219 63.200 -0.950 0.000 1.111 369 S HN 0.616 nan 8.310 nan 0.000 0.457 370 H N 3.050 121.956 119.070 -0.274 0.000 2.539 370 H HA 0.284 4.937 4.556 0.161 0.000 0.267 370 H C 0.864 175.997 175.328 -0.326 0.000 0.982 370 H CA 0.100 56.008 56.048 -0.234 0.000 1.146 370 H CB -0.669 28.947 29.762 -0.243 0.000 1.382 370 H HN 0.629 nan 8.280 nan 0.000 0.577 371 I N -0.390 119.744 120.570 -0.727 0.000 2.581 371 I HA 0.423 4.689 4.170 0.160 0.000 0.288 371 I C -0.647 175.106 176.117 -0.607 0.000 1.047 371 I CA -1.139 59.678 61.300 -0.804 0.000 1.374 371 I CB 0.910 38.476 38.000 -0.724 0.000 1.423 371 I HN 0.006 nan 8.210 nan 0.000 0.549 372 Y N 3.077 123.116 120.300 -0.435 0.000 2.715 372 Y HA 0.818 5.464 4.550 0.159 0.000 0.331 372 Y C -0.438 175.456 175.900 -0.010 0.000 1.197 372 Y CA -1.648 56.328 58.100 -0.208 0.000 1.079 372 Y CB 0.487 38.923 38.460 -0.040 0.000 1.298 372 Y HN 0.777 nan 8.280 nan 0.000 0.477 373 A N 0.703 123.753 122.820 0.384 0.000 2.454 373 A HA 0.486 4.903 4.320 0.160 0.000 0.260 373 A C 1.259 179.036 177.584 0.320 0.000 1.106 373 A CA 0.614 52.834 52.037 0.306 0.000 0.780 373 A CB -1.183 17.990 19.000 0.288 0.000 1.044 373 A HN 2.128 nan 8.150 nan 0.000 0.498 374 G N 0.703 109.610 108.800 0.178 0.000 2.194 374 G HA2 -0.256 3.800 3.960 0.160 0.000 0.236 374 G HA3 -0.256 3.800 3.960 0.160 0.000 0.236 374 G C 0.155 175.100 174.900 0.075 0.000 0.987 374 G CA 0.359 45.553 45.100 0.157 0.000 0.635 374 G HN 1.452 nan 8.290 nan 0.000 0.520 375 Y N 2.614 122.739 120.300 -0.292 0.000 2.411 375 Y HA 0.538 5.185 4.550 0.161 0.000 0.333 375 Y C 0.475 176.236 175.900 -0.232 0.000 1.186 375 Y CA 0.774 58.556 58.100 -0.530 0.000 1.381 375 Y CB 1.013 38.708 38.460 -1.276 0.000 1.273 375 Y HN 0.070 nan 8.280 nan 0.000 0.546 376 T N 6.434 120.403 114.554 -0.974 0.000 2.749 376 T HA 0.338 4.784 4.350 0.160 0.000 0.287 376 T C -0.799 173.366 174.700 -0.892 0.000 0.970 376 T CA -0.644 61.050 62.100 -0.677 0.000 0.980 376 T CB 0.575 69.225 68.868 -0.363 0.000 0.924 376 T HN 0.463 nan 8.240 nan 0.000 0.456 377 V N 7.549 127.239 119.914 -0.373 0.000 2.405 377 V HA 0.216 4.433 4.120 0.160 0.000 0.264 377 V C -1.978 174.069 176.094 -0.078 0.000 1.048 377 V CA -1.680 60.566 62.300 -0.089 0.000 0.966 377 V CB 0.075 31.920 31.823 0.035 0.000 1.015 377 V HN 0.691 nan 8.190 nan 0.000 0.477 378 P HA 0.284 nan 4.420 nan 0.000 0.274 378 P C -2.190 174.970 177.300 -0.234 0.000 1.237 378 P CA -1.716 61.316 63.100 -0.113 0.000 0.793 378 P CB 0.262 32.054 31.700 0.153 0.000 0.977 379 P HA 0.037 nan 4.420 nan 0.000 0.245 379 P C 0.462 177.510 177.300 -0.420 0.000 1.206 379 P CA 0.887 63.727 63.100 -0.435 0.000 0.781 379 P CB -0.178 31.265 31.700 -0.430 0.000 0.994 380 Y N -2.046 118.085 120.300 -0.281 0.000 2.516 380 Y HA 0.030 4.675 4.550 0.158 0.000 0.291 380 Y C 1.019 176.598 175.900 -0.534 0.000 1.131 380 Y CA 0.161 57.934 58.100 -0.545 0.000 1.281 380 Y CB -0.566 37.319 38.460 -0.958 0.000 1.013 380 Y HN -0.043 nan 8.280 nan 0.000 0.554 381 Y N -0.872 119.555 120.300 0.212 0.000 2.833 381 Y HA 0.293 4.940 4.550 0.162 0.000 0.323 381 Y C 0.265 176.236 175.900 0.117 0.000 1.220 381 Y CA -1.938 56.282 58.100 0.200 0.000 1.174 381 Y CB 0.267 38.860 38.460 0.222 0.000 1.404 381 Y HN -0.274 nan 8.280 nan 0.000 0.607 382 D N 0.095 120.663 120.400 0.280 0.000 2.382 382 D HA 0.022 4.758 4.640 0.160 0.000 0.240 382 D C 0.974 177.359 176.300 0.141 0.000 1.146 382 D CA 0.460 54.546 54.000 0.144 0.000 0.897 382 D CB 1.256 42.102 40.800 0.076 0.000 1.197 382 D HN 0.615 nan 8.370 nan 0.000 0.432 383 S N 1.296 117.056 115.700 0.100 0.000 2.461 383 S HA -0.083 4.483 4.470 0.160 0.000 0.228 383 S C 1.120 175.779 174.600 0.098 0.000 1.005 383 S CA 0.041 58.298 58.200 0.096 0.000 0.942 383 S CB 0.022 63.268 63.200 0.077 0.000 0.776 383 S HN 0.502 nan 8.310 nan 0.000 0.514 384 M N 2.698 122.351 119.600 0.087 0.000 2.268 384 M HA 0.219 4.795 4.480 0.160 0.000 0.349 384 M C 0.723 177.090 176.300 0.112 0.000 1.485 384 M CA 0.095 55.441 55.300 0.077 0.000 1.094 384 M CB 0.441 33.069 32.600 0.047 0.000 1.843 384 M HN 0.512 nan 8.290 nan 0.000 0.460 385 I N 1.267 121.886 120.570 0.083 0.000 4.139 385 I HA 0.542 4.808 4.170 0.160 0.000 0.320 385 I C 0.594 176.645 176.117 -0.109 0.000 1.290 385 I CA -0.203 61.129 61.300 0.053 0.000 1.253 385 I CB 0.517 38.522 38.000 0.008 0.000 1.122 385 I HN 0.622 nan 8.210 nan 0.000 0.421 386 G N 1.154 109.894 108.800 -0.101 0.000 2.646 386 G HA2 0.586 4.642 3.960 0.160 0.000 0.291 386 G HA3 0.586 4.642 3.960 0.160 0.000 0.291 386 G C -1.879 172.879 174.900 -0.236 0.000 1.445 386 G CA -0.752 44.153 45.100 -0.326 0.000 0.814 386 G HN 0.036 nan 8.290 nan 0.000 0.495 387 K N 0.027 120.193 120.400 -0.391 0.000 2.471 387 K HA 0.523 4.939 4.320 0.160 0.000 0.252 387 K C -1.429 175.116 176.600 -0.091 0.000 0.938 387 K CA -0.701 55.485 56.287 -0.167 0.000 0.796 387 K CB 2.655 35.070 32.500 -0.142 0.000 1.161 387 K HN 0.320 nan 8.250 nan 0.000 0.425 388 L N 4.857 126.166 121.223 0.143 0.000 2.296 388 L HA 0.563 4.999 4.340 0.160 0.000 0.286 388 L C -1.529 175.436 176.870 0.159 0.000 1.023 388 L CA -0.445 54.573 54.840 0.296 0.000 0.812 388 L CB 0.901 43.199 42.059 0.397 0.000 1.223 388 L HN 0.517 nan 8.230 nan 0.000 0.421 389 I N 4.914 125.571 120.570 0.146 0.000 2.447 389 I HA 0.389 4.655 4.170 0.160 0.000 0.287 389 I C -0.825 175.366 176.117 0.123 0.000 1.023 389 I CA -0.099 61.263 61.300 0.103 0.000 1.083 389 I CB 1.681 39.713 38.000 0.053 0.000 1.245 389 I HN 0.477 nan 8.210 nan 0.000 0.434 390 C N 5.507 124.879 119.300 0.121 0.000 2.322 390 C HA 0.513 5.070 4.460 0.160 0.000 0.324 390 C C -0.345 174.726 174.990 0.134 0.000 1.284 390 C CA -0.714 58.373 59.018 0.115 0.000 1.606 390 C CB 0.419 28.211 27.740 0.087 0.000 2.251 390 C HN 0.688 nan 8.230 nan 0.000 0.502 391 Y N 2.180 122.475 120.300 -0.009 0.000 2.457 391 Y HA 0.789 5.434 4.550 0.159 0.000 0.333 391 Y C 0.263 176.113 175.900 -0.083 0.000 1.119 391 Y CA 0.181 58.263 58.100 -0.031 0.000 1.143 391 Y CB 1.414 39.842 38.460 -0.054 0.000 1.230 391 Y HN 0.801 nan 8.280 nan 0.000 0.469 392 G N 3.138 111.338 108.800 -1.001 0.000 2.660 392 G HA2 0.192 4.248 3.960 0.160 0.000 0.290 392 G HA3 0.192 4.248 3.960 0.160 0.000 0.290 392 G C -0.434 173.901 174.900 -0.941 0.000 1.432 392 G CA -0.424 44.183 45.100 -0.821 0.000 0.807 392 G HN 0.646 nan 8.290 nan 0.000 0.485 393 E N -0.416 119.499 120.200 -0.474 0.000 2.160 393 E HA -0.148 4.298 4.350 0.160 0.000 0.195 393 E C 0.649 177.136 176.600 -0.189 0.000 0.991 393 E CA 1.586 57.837 56.400 -0.248 0.000 0.810 393 E CB -0.245 29.399 29.700 -0.094 0.000 0.742 393 E HN 0.532 nan 8.360 nan 0.000 0.466 394 N N -1.017 117.565 118.700 -0.197 0.000 3.157 394 N HA 0.172 5.008 4.740 0.160 0.000 0.291 394 N C 0.347 175.732 175.510 -0.210 0.000 1.515 394 N CA -0.781 52.179 53.050 -0.150 0.000 0.807 394 N CB 1.042 39.459 38.487 -0.117 0.000 1.672 394 N HN -0.146 nan 8.380 nan 0.000 0.592 395 R N -0.776 119.535 120.500 -0.316 0.000 2.075 395 R HA -0.054 4.382 4.340 0.160 0.000 0.232 395 R C 0.192 176.288 176.300 -0.340 0.000 1.126 395 R CA 1.673 57.418 56.100 -0.592 0.000 0.963 395 R CB -0.385 29.399 30.300 -0.860 0.000 0.858 395 R HN 0.619 nan 8.270 nan 0.000 0.435 396 D N -0.080 120.177 120.400 -0.240 0.000 2.144 396 D HA -0.125 4.611 4.640 0.160 0.000 0.199 396 D C 1.923 178.156 176.300 -0.111 0.000 0.984 396 D CA 1.063 54.970 54.000 -0.155 0.000 0.834 396 D CB -0.052 40.675 40.800 -0.121 0.000 0.955 396 D HN 0.116 nan 8.370 nan 0.000 0.465 397 V N 1.600 121.440 119.914 -0.124 0.000 2.307 397 V HA -0.215 4.001 4.120 0.160 0.000 0.245 397 V C 2.604 178.638 176.094 -0.101 0.000 1.045 397 V CA 1.735 63.971 62.300 -0.106 0.000 1.024 397 V CB -0.792 30.951 31.823 -0.133 0.000 0.651 397 V HN 0.170 nan 8.190 nan 0.000 0.449 398 A N -0.104 122.639 122.820 -0.129 0.000 1.908 398 A HA -0.194 4.222 4.320 0.160 0.000 0.218 398 A C 2.182 179.766 177.584 0.000 0.000 1.181 398 A CA 2.035 54.030 52.037 -0.070 0.000 0.627 398 A CB -0.555 18.424 19.000 -0.035 0.000 0.818 398 A HN 0.514 nan 8.150 nan 0.000 0.445 399 I N -0.409 120.156 120.570 -0.009 0.000 2.202 399 I HA -0.239 4.027 4.170 0.160 0.000 0.242 399 I C 2.956 179.105 176.117 0.053 0.000 1.091 399 I CA 1.017 62.357 61.300 0.067 0.000 1.368 399 I CB -0.287 37.754 38.000 0.068 0.000 1.058 399 I HN 0.341 nan 8.210 nan 0.000 0.410 400 A N 0.525 123.353 122.820 0.014 0.000 1.933 400 A HA -0.222 4.194 4.320 0.160 0.000 0.218 400 A C 2.383 179.979 177.584 0.019 0.000 1.175 400 A CA 1.566 53.612 52.037 0.015 0.000 0.628 400 A CB -0.570 18.429 19.000 -0.002 0.000 0.814 400 A HN 0.285 nan 8.150 nan 0.000 0.444 401 R N -1.868 118.639 120.500 0.012 0.000 2.081 401 R HA -0.128 4.308 4.340 0.160 0.000 0.235 401 R C 2.208 178.531 176.300 0.038 0.000 1.131 401 R CA 1.804 57.917 56.100 0.021 0.000 0.960 401 R CB -0.319 29.986 30.300 0.009 0.000 0.856 401 R HN 0.548 nan 8.270 nan 0.000 0.436 402 M N 1.106 120.737 119.600 0.052 0.000 2.117 402 M HA -0.166 4.410 4.480 0.160 0.000 0.262 402 M C 1.569 177.897 176.300 0.048 0.000 1.065 402 M CA 1.794 57.132 55.300 0.064 0.000 1.114 402 M CB 0.007 32.660 32.600 0.087 0.000 1.361 402 M HN -0.078 nan 8.290 nan 0.000 0.408 403 K N -0.201 120.226 120.400 0.045 0.000 1.991 403 K HA -0.178 4.238 4.320 0.160 0.000 0.212 403 K C 1.794 178.407 176.600 0.022 0.000 1.049 403 K CA 2.236 58.543 56.287 0.034 0.000 0.932 403 K CB -0.520 32.001 32.500 0.036 0.000 0.717 403 K HN 0.563 nan 8.250 nan 0.000 0.441 404 N N 0.205 118.917 118.700 0.021 0.000 2.244 404 N HA -0.134 4.702 4.740 0.160 0.000 0.183 404 N C 1.779 177.292 175.510 0.005 0.000 1.016 404 N CA 0.714 53.772 53.050 0.013 0.000 0.866 404 N CB -0.057 38.440 38.487 0.017 0.000 0.980 404 N HN 0.199 nan 8.380 nan 0.000 0.430 405 A N 1.036 123.862 122.820 0.011 0.000 1.930 405 A HA -0.028 4.388 4.320 0.160 0.000 0.217 405 A C 2.081 179.650 177.584 -0.026 0.000 1.175 405 A CA 0.880 52.913 52.037 -0.006 0.000 0.627 405 A CB -0.543 18.468 19.000 0.020 0.000 0.815 405 A HN 0.158 nan 8.150 nan 0.000 0.443 406 L N -0.658 120.564 121.223 -0.001 0.000 2.201 406 L HA -0.162 4.274 4.340 0.160 0.000 0.212 406 L C 2.586 179.445 176.870 -0.018 0.000 1.105 406 L CA 0.830 55.667 54.840 -0.004 0.000 0.775 406 L CB -0.306 41.764 42.059 0.018 0.000 0.913 406 L HN 0.370 nan 8.230 nan 0.000 0.440 407 Q N -0.108 119.683 119.800 -0.015 0.000 2.378 407 Q HA -0.126 4.310 4.340 0.160 0.000 0.205 407 Q C 1.692 177.672 176.000 -0.032 0.000 0.954 407 Q CA 0.921 56.713 55.803 -0.018 0.000 0.901 407 Q CB 0.198 28.930 28.738 -0.010 0.000 0.981 407 Q HN 0.615 nan 8.270 nan 0.000 0.483 408 E N 0.065 120.239 120.200 -0.044 0.000 2.318 408 E HA -0.020 4.426 4.350 0.160 0.000 0.193 408 E C 0.190 176.739 176.600 -0.086 0.000 0.998 408 E CA -0.250 56.123 56.400 -0.045 0.000 0.859 408 E CB 0.290 29.967 29.700 -0.038 0.000 0.812 408 E HN 0.025 nan 8.360 nan 0.000 0.492 409 L N 1.874 123.010 121.223 -0.145 0.000 2.410 409 L HA 0.195 4.632 4.340 0.160 0.000 0.273 409 L C -0.670 176.114 176.870 -0.144 0.000 1.144 409 L CA 0.512 55.210 54.840 -0.238 0.000 0.863 409 L CB 0.357 42.287 42.059 -0.216 0.000 1.140 409 L HN -0.086 nan 8.230 nan 0.000 0.463 410 I N 6.900 127.360 120.570 -0.184 0.000 2.447 410 I HA 0.370 4.636 4.170 0.160 0.000 0.287 410 I C -0.746 175.384 176.117 0.023 0.000 1.023 410 I CA -0.265 60.994 61.300 -0.068 0.000 1.083 410 I CB 1.450 39.418 38.000 -0.053 0.000 1.245 410 I HN 0.491 nan 8.210 nan 0.000 0.434 411 I N 5.249 125.882 120.570 0.105 0.000 2.521 411 I HA 0.312 4.579 4.170 0.160 0.000 0.277 411 I C -1.099 175.087 176.117 0.115 0.000 1.054 411 I CA -0.516 60.902 61.300 0.196 0.000 1.117 411 I CB 1.052 39.192 38.000 0.233 0.000 1.217 411 I HN 0.397 nan 8.210 nan 0.000 0.469 412 D N 3.492 123.955 120.400 0.104 0.000 2.277 412 D HA 0.602 5.338 4.640 0.160 0.000 0.250 412 D C 1.063 177.396 176.300 0.056 0.000 1.032 412 D CA 0.404 54.442 54.000 0.063 0.000 0.947 412 D CB 2.107 42.937 40.800 0.050 0.000 1.159 412 D HN 0.744 nan 8.370 nan 0.000 0.460 413 G N 0.135 108.956 108.800 0.034 0.000 2.234 413 G HA2 -0.191 3.866 3.960 0.160 0.000 0.235 413 G HA3 -0.191 3.866 3.960 0.160 0.000 0.235 413 G C 0.312 175.220 174.900 0.012 0.000 0.997 413 G CA 0.403 45.516 45.100 0.022 0.000 0.623 413 G HN 0.611 nan 8.290 nan 0.000 0.514 414 I N -2.604 117.979 120.570 0.021 0.000 2.969 414 I HA 0.749 5.015 4.170 0.160 0.000 0.307 414 I C -0.381 175.747 176.117 0.020 0.000 1.149 414 I CA -1.603 59.706 61.300 0.015 0.000 1.008 414 I CB 1.734 39.744 38.000 0.017 0.000 1.232 414 I HN -0.087 nan 8.210 nan 0.000 0.435 415 K N 2.150 122.555 120.400 0.009 0.000 2.218 415 K HA 0.554 4.970 4.320 0.160 0.000 0.276 415 K C -0.185 176.427 176.600 0.021 0.000 1.022 415 K CA -0.324 55.965 56.287 0.004 0.000 0.946 415 K CB 1.380 33.870 32.500 -0.018 0.000 1.000 415 K HN 0.855 nan 8.250 nan 0.000 0.468 416 T N -1.824 112.744 114.554 0.024 0.000 2.883 416 T HA 0.180 4.626 4.350 0.160 0.000 0.296 416 T C 0.474 175.198 174.700 0.039 0.000 1.117 416 T CA -1.065 61.063 62.100 0.046 0.000 1.006 416 T CB 1.083 69.995 68.868 0.073 0.000 1.191 416 T HN 0.616 nan 8.240 nan 0.000 0.508 417 N N 0.909 119.646 118.700 0.061 0.000 2.461 417 N HA -0.033 4.804 4.740 0.160 0.000 0.188 417 N C 1.570 177.114 175.510 0.057 0.000 1.134 417 N CA 0.198 53.288 53.050 0.066 0.000 0.878 417 N CB -0.786 37.758 38.487 0.094 0.000 0.972 417 N HN 0.407 nan 8.380 nan 0.000 0.456 418 V N 1.486 121.435 119.914 0.058 0.000 2.313 418 V HA -0.280 3.937 4.120 0.160 0.000 0.253 418 V C 1.831 177.944 176.094 0.032 0.000 1.070 418 V CA 2.236 64.567 62.300 0.052 0.000 1.057 418 V CB -0.415 31.440 31.823 0.053 0.000 0.653 418 V HN 0.363 nan 8.190 nan 0.000 0.450 419 D N -0.823 119.590 120.400 0.023 0.000 2.277 419 D HA -0.060 4.676 4.640 0.160 0.000 0.208 419 D C 1.976 178.285 176.300 0.016 0.000 0.962 419 D CA 0.801 54.810 54.000 0.014 0.000 0.865 419 D CB 0.171 40.974 40.800 0.006 0.000 0.939 419 D HN 0.401 nan 8.370 nan 0.000 0.510 420 L N 1.341 122.580 121.223 0.027 0.000 2.027 420 L HA -0.166 4.271 4.340 0.160 0.000 0.206 420 L C 2.154 179.032 176.870 0.013 0.000 1.074 420 L CA 1.643 56.505 54.840 0.037 0.000 0.745 420 L CB -0.519 41.586 42.059 0.077 0.000 0.898 420 L HN -0.170 nan 8.230 nan 0.000 0.433 421 Q N 0.068 119.874 119.800 0.011 0.000 2.077 421 Q HA -0.230 4.206 4.340 0.160 0.000 0.206 421 Q C 2.399 178.381 176.000 -0.031 0.000 0.989 421 Q CA 2.464 58.257 55.803 -0.015 0.000 0.853 421 Q CB -0.586 28.160 28.738 0.012 0.000 0.907 421 Q HN 0.632 nan 8.270 nan 0.000 0.418 422 I N 0.320 120.886 120.570 -0.005 0.000 2.194 422 I HA -0.319 3.947 4.170 0.160 0.000 0.246 422 I C 2.719 178.833 176.117 -0.006 0.000 1.093 422 I CA 1.345 62.644 61.300 -0.002 0.000 1.355 422 I CB -0.291 37.714 38.000 0.007 0.000 1.046 422 I HN 0.173 nan 8.210 nan 0.000 0.413 423 R N 0.799 121.297 120.500 -0.003 0.000 2.115 423 R HA -0.089 4.348 4.340 0.160 0.000 0.230 423 R C 2.281 178.577 176.300 -0.007 0.000 1.111 423 R CA 1.145 57.249 56.100 0.007 0.000 0.976 423 R CB -0.058 30.253 30.300 0.018 0.000 0.870 423 R HN 0.363 nan 8.270 nan 0.000 0.445 424 I N 0.238 120.771 120.570 -0.062 0.000 2.353 424 I HA -0.258 4.008 4.170 0.160 0.000 0.248 424 I C 2.079 178.023 176.117 -0.290 0.000 1.119 424 I CA 0.744 61.946 61.300 -0.164 0.000 1.417 424 I CB -0.103 37.752 38.000 -0.242 0.000 1.078 424 I HN 0.175 nan 8.210 nan 0.000 0.421 425 M N 0.224 119.699 119.600 -0.208 0.000 2.159 425 M HA -0.162 4.414 4.480 0.160 0.000 0.263 425 M C 1.712 178.077 176.300 0.109 0.000 1.063 425 M CA 1.558 56.817 55.300 -0.068 0.000 1.110 425 M CB -1.407 31.195 32.600 0.004 0.000 1.374 425 M HN 0.232 nan 8.290 nan 0.000 0.411 426 N N 0.773 119.511 118.700 0.064 0.000 2.515 426 N HA -0.059 4.777 4.740 0.160 0.000 0.185 426 N C 0.269 175.848 175.510 0.116 0.000 1.109 426 N CA 0.241 53.343 53.050 0.087 0.000 0.903 426 N CB -0.235 38.285 38.487 0.055 0.000 0.969 426 N HN 0.427 nan 8.380 nan 0.000 0.450 427 D N 1.674 122.158 120.400 0.140 0.000 2.450 427 D HA -0.071 4.665 4.640 0.160 0.000 0.247 427 D C 0.942 177.357 176.300 0.191 0.000 1.162 427 D CA 0.139 54.246 54.000 0.178 0.000 0.879 427 D CB 1.060 41.993 40.800 0.222 0.000 1.163 427 D HN 0.376 nan 8.370 nan 0.000 0.472 428 E N 3.223 123.510 120.200 0.144 0.000 2.204 428 E HA -0.188 4.258 4.350 0.160 0.000 0.194 428 E C 0.827 177.481 176.600 0.090 0.000 0.989 428 E CA 0.558 57.021 56.400 0.105 0.000 0.824 428 E CB -0.004 29.745 29.700 0.081 0.000 0.756 428 E HN 0.384 nan 8.360 nan 0.000 0.477 429 N N 0.596 119.347 118.700 0.084 0.000 2.333 429 N HA -0.059 4.777 4.740 0.160 0.000 0.178 429 N C 1.464 176.940 175.510 -0.057 0.000 1.018 429 N CA 0.649 53.688 53.050 -0.020 0.000 0.882 429 N CB -0.327 38.078 38.487 -0.135 0.000 0.984 429 N HN 0.230 nan 8.380 nan 0.000 0.434 430 F N 2.081 121.939 119.950 -0.154 0.000 2.293 430 F HA -0.068 4.554 4.527 0.158 0.000 0.300 430 F C 2.181 177.947 175.800 -0.056 0.000 1.086 430 F CA 1.148 59.078 58.000 -0.117 0.000 1.375 430 F CB 0.159 39.122 39.000 -0.061 0.000 1.045 430 F HN -0.012 nan 8.300 nan 0.000 0.516 431 Q N -1.038 118.723 119.800 -0.065 0.000 2.137 431 Q HA -0.195 4.241 4.340 0.160 0.000 0.198 431 Q C 2.169 178.078 176.000 -0.152 0.000 0.960 431 Q CA 1.167 56.887 55.803 -0.139 0.000 0.847 431 Q CB -0.492 28.254 28.738 0.014 0.000 0.915 431 Q HN 0.565 nan 8.270 nan 0.000 0.448 432 H N 0.074 119.056 119.070 -0.147 0.000 2.389 432 H HA -0.024 4.628 4.556 0.160 0.000 0.299 432 H C 0.462 175.686 175.328 -0.174 0.000 1.081 432 H CA 1.556 57.526 56.048 -0.130 0.000 1.345 432 H CB 0.212 29.924 29.762 -0.083 0.000 1.393 432 H HN 0.281 nan 8.280 nan 0.000 0.520 433 G N -1.870 106.808 108.800 -0.204 0.000 2.675 433 G HA2 0.121 4.177 3.960 0.160 0.000 0.686 433 G HA3 0.121 4.177 3.960 0.160 0.000 0.686 433 G C 0.541 175.387 174.900 -0.091 0.000 1.215 433 G CA 0.133 45.078 45.100 -0.259 0.000 0.777 433 G HN 1.036 nan 8.290 nan 0.000 0.638 434 G N -0.753 108.012 108.800 -0.058 0.000 2.140 434 G HA2 0.242 4.298 3.960 0.160 0.000 0.211 434 G HA3 0.242 4.298 3.960 0.160 0.000 0.211 434 G C 0.844 175.770 174.900 0.043 0.000 1.013 434 G CA 1.167 46.284 45.100 0.028 0.000 0.705 434 G HN 2.816 nan 8.290 nan 0.000 0.508 435 T N -0.821 113.727 114.554 -0.009 0.000 2.898 435 T HA 0.531 4.978 4.350 0.160 0.000 0.301 435 T C 0.701 175.457 174.700 0.094 0.000 1.049 435 T CA 0.219 62.298 62.100 -0.035 0.000 1.095 435 T CB 1.487 70.151 68.868 -0.340 0.000 0.976 435 T HN 0.945 nan 8.240 nan 0.000 0.539 436 N N 1.260 120.054 118.700 0.156 0.000 2.448 436 N HA 0.289 5.125 4.740 0.160 0.000 0.274 436 N C 1.158 176.746 175.510 0.129 0.000 1.239 436 N CA -0.872 52.271 53.050 0.154 0.000 0.982 436 N CB 0.141 38.725 38.487 0.162 0.000 1.199 436 N HN 0.792 nan 8.380 nan 0.000 0.576 437 I N -4.063 116.516 120.570 0.015 0.000 3.083 437 I HA -0.025 4.241 4.170 0.160 0.000 0.273 437 I C 0.515 176.497 176.117 -0.226 0.000 1.297 437 I CA 0.955 62.194 61.300 -0.102 0.000 1.452 437 I CB -0.446 37.477 38.000 -0.128 0.000 1.078 437 I HN 0.437 nan 8.210 nan 0.000 0.484 438 H N -0.932 118.197 119.070 0.098 0.000 2.592 438 H HA 0.052 4.705 4.556 0.163 0.000 0.265 438 H C 1.516 176.878 175.328 0.057 0.000 0.955 438 H CA 0.451 56.532 56.048 0.054 0.000 1.175 438 H CB -0.105 29.687 29.762 0.050 0.000 1.433 438 H HN 0.440 nan 8.280 nan 0.000 0.537 439 Y N 1.685 122.047 120.300 0.104 0.000 2.128 439 Y HA -0.258 4.388 4.550 0.159 0.000 0.284 439 Y C 2.403 178.335 175.900 0.054 0.000 1.154 439 Y CA 1.163 59.315 58.100 0.087 0.000 1.149 439 Y CB -0.232 38.284 38.460 0.094 0.000 0.976 439 Y HN 0.094 nan 8.280 nan 0.000 0.505 440 L N 0.714 122.001 121.223 0.108 0.000 2.046 440 L HA -0.187 4.249 4.340 0.160 0.000 0.208 440 L C 2.028 178.846 176.870 -0.086 0.000 1.077 440 L CA 2.066 56.920 54.840 0.024 0.000 0.747 440 L CB -0.858 41.223 42.059 0.036 0.000 0.896 440 L HN 0.308 nan 8.230 nan 0.000 0.432 441 E N -0.876 119.276 120.200 -0.079 0.000 2.152 441 E HA -0.194 4.253 4.350 0.160 0.000 0.192 441 E C 2.115 178.654 176.600 -0.101 0.000 0.983 441 E CA 0.901 57.248 56.400 -0.089 0.000 0.818 441 E CB -0.019 29.635 29.700 -0.076 0.000 0.758 441 E HN 0.470 nan 8.360 nan 0.000 0.467 442 K N 0.966 121.284 120.400 -0.137 0.000 2.057 442 K HA -0.160 4.256 4.320 0.160 0.000 0.207 442 K C 2.172 178.635 176.600 -0.228 0.000 1.049 442 K CA 1.003 57.185 56.287 -0.175 0.000 0.931 442 K CB -0.061 32.317 32.500 -0.204 0.000 0.714 442 K HN -0.058 nan 8.250 nan 0.000 0.440 443 K N 1.111 121.299 120.400 -0.354 0.000 2.209 443 K HA -0.112 4.305 4.320 0.160 0.000 0.204 443 K C 1.852 178.387 176.600 -0.109 0.000 1.048 443 K CA 0.960 57.084 56.287 -0.273 0.000 0.940 443 K CB 0.147 32.467 32.500 -0.299 0.000 0.729 443 K HN 0.103 nan 8.250 nan 0.000 0.451 444 L N -0.771 120.404 121.223 -0.081 0.000 2.200 444 L HA 0.185 4.621 4.340 0.160 0.000 0.200 444 L C 1.115 177.979 176.870 -0.009 0.000 1.072 444 L CA 0.509 55.339 54.840 -0.016 0.000 0.787 444 L CB -0.050 42.016 42.059 0.012 0.000 0.957 444 L HN 0.463 nan 8.230 nan 0.000 0.459 445 G N 0.000 108.782 108.800 -0.029 0.000 5.446 445 G HA2 0.000 4.056 3.960 0.160 0.000 0.244 445 G HA3 0.000 4.056 3.960 0.160 0.000 0.244 445 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925