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 2v5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 3.219 124.444 121.223 0.005 0.000 2.559 2 L HA 0.086 4.425 4.340 -0.002 0.000 0.274 2 L C 0.837 177.716 176.870 0.015 0.000 1.205 2 L CA 0.118 54.965 54.840 0.011 0.000 0.907 2 L CB 0.026 42.092 42.059 0.011 0.000 1.153 2 L HN 0.839 nan 8.230 nan 0.000 0.490 3 D N 2.623 123.035 120.400 0.019 0.000 2.084 3 D HA -0.092 4.547 4.640 -0.002 0.000 0.196 3 D C 0.565 176.878 176.300 0.023 0.000 0.985 3 D CA 1.478 55.490 54.000 0.019 0.000 0.826 3 D CB 0.409 41.222 40.800 0.021 0.000 0.978 3 D HN 0.484 nan 8.370 nan 0.000 0.456 4 K N -0.466 119.952 120.400 0.031 0.000 2.543 4 K HA 0.406 4.725 4.320 -0.002 0.000 0.255 4 K C -1.543 175.079 176.600 0.036 0.000 0.934 4 K CA -0.831 55.474 56.287 0.031 0.000 0.810 4 K CB 1.427 33.947 32.500 0.033 0.000 1.315 4 K HN 0.196 nan 8.250 nan 0.000 0.433 5 I N 0.227 120.814 120.570 0.027 0.000 2.828 5 I HA 0.535 4.704 4.170 -0.002 0.000 0.302 5 I C -1.172 174.953 176.117 0.014 0.000 1.101 5 I CA -1.043 60.272 61.300 0.024 0.000 1.031 5 I CB 2.185 40.203 38.000 0.030 0.000 1.231 5 I HN 0.192 nan 8.210 nan 0.000 0.427 6 V N 5.838 125.752 119.914 0.001 0.000 2.432 6 V HA 0.331 4.450 4.120 -0.002 0.000 0.275 6 V C 0.291 176.400 176.094 0.026 0.000 1.043 6 V CA -0.278 62.023 62.300 0.001 0.000 0.925 6 V CB 1.236 33.039 31.823 -0.034 0.000 0.985 6 V HN 0.510 nan 8.190 nan 0.000 0.466 7 I N 4.721 125.307 120.570 0.027 0.000 2.269 7 I HA 0.296 4.465 4.170 -0.002 0.000 0.293 7 I C 1.012 177.132 176.117 0.005 0.000 1.106 7 I CA -0.026 61.271 61.300 -0.005 0.000 1.248 7 I CB 0.989 38.959 38.000 -0.051 0.000 1.444 7 I HN 0.680 nan 8.210 nan 0.000 0.497 8 A N 6.045 128.878 122.820 0.023 0.000 3.074 8 A HA 0.273 4.591 4.320 -0.002 0.000 0.251 8 A C 0.235 177.782 177.584 -0.063 0.000 1.695 8 A CA 0.122 52.177 52.037 0.030 0.000 1.343 8 A CB -0.674 18.391 19.000 0.108 0.000 1.078 8 A HN 0.770 nan 8.150 nan 0.000 0.644 9 N N -0.024 118.581 118.700 -0.159 0.000 3.378 9 N HA 0.432 5.171 4.740 -0.002 0.000 0.294 9 N C -0.918 174.269 175.510 -0.538 0.000 1.544 9 N CA -0.451 52.365 53.050 -0.389 0.000 0.872 9 N CB 1.398 39.700 38.487 -0.308 0.000 1.670 9 N HN 0.636 nan 8.380 nan 0.000 0.551 10 R N -0.872 119.242 120.500 -0.644 0.000 2.885 10 R HA 0.748 5.087 4.340 -0.002 0.000 0.260 10 R C 0.628 176.590 176.300 -0.563 0.000 1.107 10 R CA -0.010 55.729 56.100 -0.601 0.000 0.978 10 R CB 0.225 30.014 30.300 -0.851 0.000 1.227 10 R HN 0.640 nan 8.270 nan 0.000 0.473 11 G N 1.094 109.528 108.800 -0.610 0.000 2.582 11 G HA2 -0.483 3.476 3.960 -0.002 0.000 0.288 11 G HA3 -0.483 3.476 3.960 -0.002 0.000 0.288 11 G C 0.700 175.192 174.900 -0.680 0.000 1.247 11 G CA 1.087 45.536 45.100 -1.084 0.000 0.972 11 G HN 1.002 nan 8.290 nan 0.000 0.557 12 E N -0.278 119.719 120.200 -0.339 0.000 2.077 12 E HA 0.029 4.378 4.350 -0.002 0.000 0.193 12 E C 2.482 178.971 176.600 -0.184 0.000 0.989 12 E CA 2.065 58.410 56.400 -0.092 0.000 0.800 12 E CB -0.198 29.505 29.700 0.006 0.000 0.746 12 E HN 0.752 nan 8.360 nan 0.000 0.452 13 I N 0.814 121.227 120.570 -0.262 0.000 2.394 13 I HA -0.020 4.149 4.170 -0.002 0.000 0.251 13 I C 2.197 178.067 176.117 -0.412 0.000 1.136 13 I CA 1.203 62.303 61.300 -0.334 0.000 1.425 13 I CB -0.611 36.973 38.000 -0.693 0.000 1.079 13 I HN 0.249 nan 8.210 nan 0.000 0.425 14 A N -0.088 122.411 122.820 -0.534 0.000 1.930 14 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 14 A C 2.199 179.469 177.584 -0.523 0.000 1.175 14 A CA 1.763 53.378 52.037 -0.702 0.000 0.627 14 A CB -0.961 17.256 19.000 -1.305 0.000 0.815 14 A HN 0.471 nan 8.150 nan 0.000 0.443 15 L N -0.384 120.627 121.223 -0.353 0.000 2.109 15 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 15 L C 2.349 179.156 176.870 -0.105 0.000 1.086 15 L CA 2.209 56.975 54.840 -0.123 0.000 0.760 15 L CB -0.614 41.416 42.059 -0.049 0.000 0.910 15 L HN 0.396 nan 8.230 nan 0.000 0.437 16 R N 0.228 120.652 120.500 -0.127 0.000 2.083 16 R HA -0.154 4.184 4.340 -0.002 0.000 0.237 16 R C 2.117 178.352 176.300 -0.109 0.000 1.137 16 R CA 2.355 58.408 56.100 -0.077 0.000 0.951 16 R CB -0.812 29.473 30.300 -0.025 0.000 0.851 16 R HN 0.516 nan 8.270 nan 0.000 0.434 17 I N 0.228 120.672 120.570 -0.210 0.000 2.252 17 I HA -0.219 3.949 4.170 -0.002 0.000 0.245 17 I C 2.344 178.379 176.117 -0.135 0.000 1.102 17 I CA 1.039 62.189 61.300 -0.250 0.000 1.385 17 I CB -0.334 37.386 38.000 -0.467 0.000 1.064 17 I HN 0.220 nan 8.210 nan 0.000 0.414 18 L N 0.914 122.073 121.223 -0.107 0.000 2.042 18 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 18 L C 2.816 179.674 176.870 -0.019 0.000 1.076 18 L CA 1.668 56.488 54.840 -0.033 0.000 0.749 18 L CB -0.282 41.790 42.059 0.022 0.000 0.893 18 L HN 0.085 nan 8.230 nan 0.000 0.432 19 R N -0.437 120.050 120.500 -0.022 0.000 2.081 19 R HA -0.145 4.193 4.340 -0.002 0.000 0.235 19 R C 2.337 178.633 176.300 -0.006 0.000 1.131 19 R CA 1.309 57.405 56.100 -0.007 0.000 0.960 19 R CB -0.602 29.696 30.300 -0.003 0.000 0.856 19 R HN 0.554 nan 8.270 nan 0.000 0.436 20 A N 0.583 123.394 122.820 -0.016 0.000 1.902 20 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 20 A C 2.402 179.984 177.584 -0.003 0.000 1.181 20 A CA 1.484 53.516 52.037 -0.008 0.000 0.623 20 A CB -0.852 18.139 19.000 -0.015 0.000 0.818 20 A HN 0.454 nan 8.150 nan 0.000 0.443 21 C N -0.764 118.531 119.300 -0.008 0.000 2.413 21 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 21 C C 2.712 177.704 174.990 0.003 0.000 1.228 21 C CA 1.373 60.391 59.018 0.001 0.000 1.731 21 C CB -1.080 26.660 27.740 -0.000 0.000 2.042 21 C HN 0.627 nan 8.230 nan 0.000 0.468 22 K N 0.478 120.880 120.400 0.003 0.000 2.063 22 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 22 K C 1.934 178.537 176.600 0.005 0.000 1.048 22 K CA 1.548 57.838 56.287 0.005 0.000 0.928 22 K CB -0.243 32.260 32.500 0.005 0.000 0.713 22 K HN 0.591 nan 8.250 nan 0.000 0.442 23 E N 0.355 120.558 120.200 0.005 0.000 2.160 23 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 23 E C 1.616 178.219 176.600 0.006 0.000 0.991 23 E CA 0.871 57.274 56.400 0.006 0.000 0.810 23 E CB 0.059 29.764 29.700 0.007 0.000 0.742 23 E HN 0.267 nan 8.360 nan 0.000 0.466 24 L N -0.799 120.428 121.223 0.005 0.000 2.592 24 L HA 0.174 4.513 4.340 -0.002 0.000 0.227 24 L C 1.192 178.066 176.870 0.005 0.000 1.127 24 L CA 0.228 55.071 54.840 0.005 0.000 0.884 24 L CB 0.332 42.395 42.059 0.005 0.000 1.065 24 L HN 0.248 nan 8.230 nan 0.000 0.457 25 G N 1.241 110.044 108.800 0.006 0.000 2.147 25 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.244 25 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.244 25 G C 0.158 175.062 174.900 0.007 0.000 1.005 25 G CA -0.174 44.930 45.100 0.006 0.000 0.713 25 G HN 0.301 nan 8.290 nan 0.000 0.515 26 I N 0.615 121.190 120.570 0.008 0.000 2.371 26 I HA 0.227 4.395 4.170 -0.002 0.000 0.290 26 I C 0.952 177.076 176.117 0.012 0.000 1.028 26 I CA -0.568 60.738 61.300 0.011 0.000 1.345 26 I CB 0.926 38.934 38.000 0.012 0.000 1.407 26 I HN -0.002 nan 8.210 nan 0.000 0.501 27 K N 4.236 124.644 120.400 0.013 0.000 2.436 27 K HA 0.136 4.455 4.320 -0.002 0.000 0.275 27 K C 0.135 176.744 176.600 0.016 0.000 0.999 27 K CA 0.092 56.387 56.287 0.014 0.000 0.980 27 K CB 0.428 32.937 32.500 0.015 0.000 0.919 27 K HN 0.675 nan 8.250 nan 0.000 0.484 28 T N -1.509 113.054 114.554 0.015 0.000 2.797 28 T HA 0.459 4.807 4.350 -0.002 0.000 0.279 28 T C -0.393 174.320 174.700 0.021 0.000 0.991 28 T CA -0.992 61.120 62.100 0.020 0.000 0.979 28 T CB 1.195 70.078 68.868 0.025 0.000 0.943 28 T HN 0.126 nan 8.240 nan 0.000 0.444 29 V N 2.573 122.502 119.914 0.024 0.000 2.350 29 V HA 0.677 4.796 4.120 -0.002 0.000 0.285 29 V C 0.433 176.554 176.094 0.046 0.000 1.014 29 V CA -1.030 61.284 62.300 0.022 0.000 0.831 29 V CB 0.956 32.782 31.823 0.004 0.000 1.000 29 V HN 1.230 nan 8.190 nan 0.000 0.433 30 A N 5.574 128.429 122.820 0.058 0.000 2.279 30 A HA 0.668 4.987 4.320 -0.002 0.000 0.306 30 A C 0.016 177.669 177.584 0.117 0.000 1.300 30 A CA -0.420 51.683 52.037 0.110 0.000 0.925 30 A CB 0.463 19.457 19.000 -0.009 0.000 1.152 30 A HN 1.153 nan 8.150 nan 0.000 0.544 31 V N 2.293 122.268 119.914 0.101 0.000 2.546 31 V HA 0.783 4.901 4.120 -0.002 0.000 0.284 31 V C -0.304 175.858 176.094 0.113 0.000 1.050 31 V CA -0.273 62.033 62.300 0.010 0.000 0.981 31 V CB 0.298 32.092 31.823 -0.048 0.000 0.990 31 V HN 1.122 nan 8.190 nan 0.000 0.474 32 H N 1.244 120.278 119.070 -0.060 0.000 3.046 32 H HA 0.761 5.315 4.556 -0.002 0.000 0.361 32 H C -0.250 174.934 175.328 -0.241 0.000 1.235 32 H CA -0.167 55.848 56.048 -0.056 0.000 1.146 32 H CB 1.012 30.795 29.762 0.034 0.000 1.859 32 H HN 0.933 nan 8.280 nan 0.000 0.548 33 S N 0.586 116.182 115.700 -0.174 0.000 2.614 33 S HA 0.115 4.584 4.470 -0.002 0.000 0.265 33 S C 1.246 175.934 174.600 0.146 0.000 1.303 33 S CA -0.111 58.013 58.200 -0.128 0.000 1.000 33 S CB 0.907 64.066 63.200 -0.069 0.000 0.935 33 S HN 1.082 nan 8.310 nan 0.000 0.551 34 S N 0.761 116.492 115.700 0.050 0.000 2.442 34 S HA -0.053 4.416 4.470 -0.002 0.000 0.236 34 S C 1.739 176.413 174.600 0.123 0.000 1.007 34 S CA 0.572 58.826 58.200 0.091 0.000 0.965 34 S CB -0.996 62.213 63.200 0.014 0.000 0.773 34 S HN 1.122 nan 8.310 nan 0.000 0.504 35 A N 0.965 123.870 122.820 0.143 0.000 2.167 35 A HA 0.142 4.461 4.320 -0.002 0.000 0.214 35 A C 1.229 178.971 177.584 0.263 0.000 1.151 35 A CA 0.828 52.994 52.037 0.215 0.000 0.735 35 A CB -0.107 19.065 19.000 0.286 0.000 0.802 35 A HN 0.411 nan 8.150 nan 0.000 0.467 36 D N -0.992 119.560 120.400 0.253 0.000 2.538 36 D HA 0.165 4.804 4.640 -0.002 0.000 0.231 36 D C 1.438 177.725 176.300 -0.023 0.000 1.229 36 D CA -0.073 54.052 54.000 0.209 0.000 0.828 36 D CB 0.099 41.061 40.800 0.271 0.000 1.035 36 D HN 0.360 nan 8.370 nan 0.000 0.495 37 R N 0.236 120.695 120.500 -0.069 0.000 2.120 37 R HA -0.043 4.296 4.340 -0.002 0.000 0.234 37 R C 0.367 176.567 176.300 -0.168 0.000 1.123 37 R CA 0.860 56.786 56.100 -0.291 0.000 0.975 37 R CB 0.206 30.469 30.300 -0.062 0.000 0.866 37 R HN 0.055 nan 8.270 nan 0.000 0.446 38 D N 0.521 120.943 120.400 0.037 0.000 2.427 38 D HA 0.108 4.746 4.640 -0.002 0.000 0.224 38 D C 0.046 176.514 176.300 0.281 0.000 1.157 38 D CA 0.026 54.120 54.000 0.157 0.000 0.828 38 D CB 0.273 41.230 40.800 0.261 0.000 0.974 38 D HN 0.113 nan 8.370 nan 0.000 0.498 39 L N 1.249 122.566 121.223 0.156 0.000 2.485 39 L HA 0.013 4.352 4.340 -0.002 0.000 0.275 39 L C 2.053 178.952 176.870 0.049 0.000 1.207 39 L CA 0.076 54.999 54.840 0.138 0.000 0.855 39 L CB 1.120 43.226 42.059 0.079 0.000 1.114 39 L HN -0.134 nan 8.230 nan 0.000 0.485 40 K N 2.122 122.586 120.400 0.107 0.000 2.044 40 K HA -0.239 4.080 4.320 -0.002 0.000 0.210 40 K C 2.053 178.653 176.600 0.000 0.000 1.049 40 K CA 1.908 58.215 56.287 0.033 0.000 0.927 40 K CB -0.085 32.456 32.500 0.069 0.000 0.713 40 K HN 0.811 nan 8.250 nan 0.000 0.443 41 H N -0.464 118.580 119.070 -0.043 0.000 2.423 41 H HA -0.043 4.511 4.556 -0.002 0.000 0.297 41 H C 1.900 177.199 175.328 -0.047 0.000 1.075 41 H CA 1.233 57.249 56.048 -0.055 0.000 1.342 41 H CB -0.541 29.173 29.762 -0.080 0.000 1.395 41 H HN 0.016 nan 8.280 nan 0.000 0.530 42 V N 1.904 121.318 119.914 -0.832 0.000 2.343 42 V HA -0.230 3.888 4.120 -0.002 0.000 0.247 42 V C 3.074 179.008 176.094 -0.267 0.000 1.051 42 V CA 1.553 63.502 62.300 -0.585 0.000 1.036 42 V CB -0.605 30.891 31.823 -0.546 0.000 0.654 42 V HN 0.295 nan 8.190 nan 0.000 0.451 43 L N -0.884 120.221 121.223 -0.196 0.000 2.275 43 L HA -0.074 4.264 4.340 -0.002 0.000 0.215 43 L C 1.973 178.789 176.870 -0.090 0.000 1.119 43 L CA 1.129 55.896 54.840 -0.122 0.000 0.790 43 L CB -0.279 41.711 42.059 -0.115 0.000 0.919 43 L HN 0.325 nan 8.230 nan 0.000 0.443 44 L N -0.875 120.300 121.223 -0.081 0.000 2.616 44 L HA 0.273 4.612 4.340 -0.002 0.000 0.229 44 L C 1.164 178.016 176.870 -0.030 0.000 1.110 44 L CA -0.487 54.327 54.840 -0.043 0.000 0.884 44 L CB -0.017 42.030 42.059 -0.019 0.000 1.115 44 L HN 0.062 nan 8.230 nan 0.000 0.481 45 A N -0.140 122.652 122.820 -0.047 0.000 2.322 45 A HA 0.140 4.459 4.320 -0.002 0.000 0.269 45 A C 0.602 178.178 177.584 -0.015 0.000 1.094 45 A CA -0.390 51.634 52.037 -0.022 0.000 0.807 45 A CB 0.372 19.355 19.000 -0.029 0.000 1.047 45 A HN 0.112 nan 8.150 nan 0.000 0.487 46 D N 0.399 120.798 120.400 -0.002 0.000 2.117 46 D HA -0.026 4.613 4.640 -0.002 0.000 0.198 46 D C 0.247 176.547 176.300 0.001 0.000 0.982 46 D CA 1.464 55.464 54.000 0.000 0.000 0.828 46 D CB 0.271 41.074 40.800 0.005 0.000 0.967 46 D HN 0.736 nan 8.370 nan 0.000 0.464 47 E N -0.709 119.493 120.200 0.004 0.000 2.317 47 E HA 0.411 4.760 4.350 -0.002 0.000 0.270 47 E C -0.705 175.903 176.600 0.014 0.000 0.885 47 E CA -0.563 55.841 56.400 0.007 0.000 0.760 47 E CB 2.528 32.232 29.700 0.007 0.000 1.227 47 E HN -0.035 nan 8.360 nan 0.000 0.434 48 T N -1.741 112.828 114.554 0.025 0.000 2.876 48 T HA 0.669 5.018 4.350 -0.002 0.000 0.289 48 T C -0.753 173.964 174.700 0.028 0.000 1.014 48 T CA -0.721 61.418 62.100 0.065 0.000 0.986 48 T CB 1.252 70.194 68.868 0.123 0.000 1.021 48 T HN 0.136 nan 8.240 nan 0.000 0.458 49 V N 1.818 121.711 119.914 -0.034 0.000 2.525 49 V HA 0.422 4.540 4.120 -0.002 0.000 0.299 49 V C 0.254 176.090 176.094 -0.429 0.000 1.034 49 V CA -1.189 61.022 62.300 -0.149 0.000 0.863 49 V CB 1.457 33.210 31.823 -0.117 0.000 0.999 49 V HN 1.281 nan 8.190 nan 0.000 0.423 50 C N 6.839 125.849 119.300 -0.483 0.000 2.555 50 C HA 0.431 4.890 4.460 -0.002 0.000 0.385 50 C C 1.638 176.410 174.990 -0.363 0.000 1.296 50 C CA -0.240 58.395 59.018 -0.640 0.000 1.757 50 C CB -1.296 26.236 27.740 -0.346 0.000 2.445 50 C HN 0.886 nan 8.230 nan 0.000 0.571 51 I N 4.272 124.615 120.570 -0.378 0.000 3.956 51 I HA 0.533 4.702 4.170 -0.002 0.000 0.333 51 I C 0.827 176.802 176.117 -0.236 0.000 1.302 51 I CA 0.382 61.520 61.300 -0.271 0.000 1.122 51 I CB -0.467 37.369 38.000 -0.273 0.000 1.013 51 I HN 0.770 nan 8.210 nan 0.000 0.405 52 G N 1.502 110.161 108.800 -0.235 0.000 2.337 52 G HA2 0.211 4.170 3.960 -0.002 0.000 0.298 52 G HA3 0.211 4.170 3.960 -0.002 0.000 0.298 52 G C -3.338 171.463 174.900 -0.166 0.000 1.335 52 G CA -0.743 44.249 45.100 -0.180 0.000 0.875 52 G HN -0.100 nan 8.290 nan 0.000 0.579 53 P HA 0.425 nan 4.420 nan 0.000 0.277 53 P C 1.261 178.462 177.300 -0.166 0.000 1.276 53 P CA 0.713 63.734 63.100 -0.131 0.000 0.788 53 P CB 0.803 32.433 31.700 -0.117 0.000 1.114 54 A N 0.337 123.005 122.820 -0.253 0.000 1.884 54 A HA -0.083 4.235 4.320 -0.002 0.000 0.219 54 A C -1.086 176.314 177.584 -0.306 0.000 1.197 54 A CA 1.609 53.398 52.037 -0.414 0.000 0.637 54 A CB -2.727 15.551 19.000 -1.202 0.000 0.827 54 A HN 0.543 nan 8.150 nan 0.000 0.450 55 P HA 0.146 nan 4.420 nan 0.000 0.264 55 P C 0.559 177.886 177.300 0.045 0.000 1.193 55 P CA 0.428 63.477 63.100 -0.085 0.000 0.763 55 P CB 0.892 32.556 31.700 -0.061 0.000 0.810 56 S N 1.995 117.816 115.700 0.202 0.000 2.383 56 S HA -0.141 4.328 4.470 -0.002 0.000 0.229 56 S C 1.910 176.586 174.600 0.126 0.000 1.030 56 S CA 1.008 59.379 58.200 0.285 0.000 1.002 56 S CB -0.736 62.781 63.200 0.529 0.000 0.829 56 S HN 0.412 nan 8.310 nan 0.000 0.467 57 V N 1.567 121.538 119.914 0.096 0.000 2.453 57 V HA -0.165 3.954 4.120 -0.002 0.000 0.252 57 V C 1.780 177.871 176.094 -0.005 0.000 1.068 57 V CA 1.717 64.045 62.300 0.047 0.000 1.070 57 V CB -0.269 31.578 31.823 0.040 0.000 0.664 57 V HN 0.334 nan 8.190 nan 0.000 0.461 58 K N -0.691 119.690 120.400 -0.032 0.000 2.358 58 K HA 0.189 4.507 4.320 -0.002 0.000 0.197 58 K C 1.569 178.087 176.600 -0.137 0.000 1.025 58 K CA 0.842 57.085 56.287 -0.073 0.000 1.104 58 K CB 0.751 33.209 32.500 -0.069 0.000 0.855 58 K HN 0.735 nan 8.250 nan 0.000 0.531 59 S N -0.895 114.699 115.700 -0.178 0.000 3.316 59 S HA 0.052 4.520 4.470 -0.002 0.000 0.174 59 S C 1.521 175.866 174.600 -0.424 0.000 0.734 59 S CA -0.233 57.737 58.200 -0.383 0.000 0.861 59 S CB -0.659 62.191 63.200 -0.583 0.000 1.009 59 S HN 0.083 nan 8.310 nan 0.000 0.728 60 Y N 2.085 122.236 120.300 -0.247 0.000 2.583 60 Y HA 0.431 4.979 4.550 -0.003 0.000 0.293 60 Y C 1.591 177.300 175.900 -0.319 0.000 1.157 60 Y CA 0.173 57.985 58.100 -0.480 0.000 1.315 60 Y CB -0.468 37.272 38.460 -1.199 0.000 1.021 60 Y HN 0.224 nan 8.280 nan 0.000 0.536 61 L N -0.753 120.447 121.223 -0.038 0.000 2.766 61 L HA 0.160 4.499 4.340 -0.002 0.000 0.242 61 L C 0.564 177.383 176.870 -0.084 0.000 1.136 61 L CA -0.142 54.682 54.840 -0.026 0.000 0.933 61 L CB 0.086 42.197 42.059 0.086 0.000 1.241 61 L HN -0.042 nan 8.230 nan 0.000 0.522 62 N N 1.721 120.357 118.700 -0.105 0.000 2.466 62 N HA 0.127 4.866 4.740 -0.002 0.000 0.263 62 N C 1.050 176.514 175.510 -0.077 0.000 1.178 62 N CA 0.213 53.212 53.050 -0.085 0.000 0.983 62 N CB 0.467 38.892 38.487 -0.105 0.000 1.331 62 N HN 0.216 nan 8.380 nan 0.000 0.500 63 I N 4.039 124.586 120.570 -0.039 0.000 2.127 63 I HA -0.213 3.956 4.170 -0.002 0.000 0.241 63 I C -0.664 175.515 176.117 0.103 0.000 1.075 63 I CA 1.095 62.432 61.300 0.063 0.000 1.334 63 I CB -1.004 37.094 38.000 0.164 0.000 1.040 63 I HN 0.392 nan 8.210 nan 0.000 0.405 64 P HA -0.188 nan 4.420 nan 0.000 0.215 64 P C 1.455 178.763 177.300 0.012 0.000 1.153 64 P CA 1.921 65.047 63.100 0.042 0.000 0.853 64 P CB -0.060 31.653 31.700 0.023 0.000 0.788 65 A N -0.845 121.963 122.820 -0.020 0.000 1.902 65 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 65 A C 2.193 179.740 177.584 -0.060 0.000 1.181 65 A CA 1.484 53.488 52.037 -0.056 0.000 0.623 65 A CB -1.587 17.356 19.000 -0.095 0.000 0.818 65 A HN 0.130 nan 8.150 nan 0.000 0.443 66 I N -0.575 119.973 120.570 -0.037 0.000 2.353 66 I HA -0.190 3.978 4.170 -0.002 0.000 0.248 66 I C 2.228 178.328 176.117 -0.030 0.000 1.119 66 I CA 1.000 62.289 61.300 -0.019 0.000 1.417 66 I CB -0.232 37.792 38.000 0.040 0.000 1.078 66 I HN 0.274 nan 8.210 nan 0.000 0.421 67 I N -0.004 120.571 120.570 0.009 0.000 2.252 67 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 67 I C 2.576 178.624 176.117 -0.115 0.000 1.102 67 I CA 1.152 62.404 61.300 -0.081 0.000 1.385 67 I CB -0.241 37.787 38.000 0.046 0.000 1.064 67 I HN 0.130 nan 8.210 nan 0.000 0.414 68 S N 0.760 116.436 115.700 -0.039 0.000 2.368 68 S HA -0.183 4.286 4.470 -0.002 0.000 0.225 68 S C 2.243 176.811 174.600 -0.053 0.000 1.030 68 S CA 1.370 59.556 58.200 -0.023 0.000 0.999 68 S CB -0.345 62.845 63.200 -0.016 0.000 0.844 68 S HN 0.550 nan 8.310 nan 0.000 0.459 69 A N 1.484 124.254 122.820 -0.084 0.000 1.933 69 A HA 0.118 4.437 4.320 -0.002 0.000 0.218 69 A C 2.346 179.862 177.584 -0.113 0.000 1.175 69 A CA 1.664 53.648 52.037 -0.088 0.000 0.628 69 A CB -1.018 17.926 19.000 -0.093 0.000 0.814 69 A HN 0.514 nan 8.150 nan 0.000 0.444 70 A N -0.219 122.466 122.820 -0.226 0.000 1.902 70 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 70 A C 1.956 179.436 177.584 -0.173 0.000 1.181 70 A CA 1.576 53.393 52.037 -0.367 0.000 0.623 70 A CB -0.487 17.949 19.000 -0.939 0.000 0.818 70 A HN 0.622 nan 8.150 nan 0.000 0.443 71 E N -0.289 119.872 120.200 -0.065 0.000 2.031 71 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 71 E C 1.951 178.615 176.600 0.107 0.000 0.994 71 E CA 1.658 58.182 56.400 0.206 0.000 0.800 71 E CB -0.427 29.400 29.700 0.211 0.000 0.752 71 E HN 0.867 nan 8.360 nan 0.000 0.447 72 I N -0.389 120.205 120.570 0.040 0.000 2.676 72 I HA -0.116 4.053 4.170 -0.002 0.000 0.259 72 I C 2.216 178.347 176.117 0.023 0.000 1.194 72 I CA 1.542 62.858 61.300 0.026 0.000 1.473 72 I CB -0.522 37.481 38.000 0.005 0.000 1.096 72 I HN -0.075 nan 8.210 nan 0.000 0.443 73 T N -2.411 112.154 114.554 0.019 0.000 3.081 73 T HA 0.422 4.771 4.350 -0.002 0.000 0.250 73 T C 1.643 176.367 174.700 0.040 0.000 1.100 73 T CA 0.225 62.336 62.100 0.018 0.000 1.038 73 T CB -0.281 68.588 68.868 0.001 0.000 0.962 73 T HN 0.792 nan 8.240 nan 0.000 0.516 74 G N 1.579 110.423 108.800 0.072 0.000 2.179 74 G HA2 -0.049 3.909 3.960 -0.002 0.000 0.257 74 G HA3 -0.049 3.909 3.960 -0.002 0.000 0.257 74 G C 0.283 175.250 174.900 0.113 0.000 1.010 74 G CA -0.057 45.101 45.100 0.098 0.000 0.736 74 G HN 1.164 nan 8.290 nan 0.000 0.513 75 A N -0.717 122.169 122.820 0.109 0.000 2.425 75 A HA 0.692 5.011 4.320 -0.002 0.000 0.242 75 A C 1.644 179.369 177.584 0.235 0.000 1.077 75 A CA 0.675 52.772 52.037 0.100 0.000 0.781 75 A CB 0.918 19.925 19.000 0.012 0.000 1.020 75 A HN 1.640 nan 8.150 nan 0.000 0.494 76 V N -1.762 118.266 119.914 0.190 0.000 3.661 76 V HA 0.632 4.751 4.120 -0.002 0.000 0.271 76 V C 0.556 176.796 176.094 0.243 0.000 1.315 76 V CA 0.847 63.287 62.300 0.234 0.000 1.072 76 V CB -0.942 30.943 31.823 0.104 0.000 0.830 76 V HN 1.689 nan 8.190 nan 0.000 0.443 77 A N 0.042 122.956 122.820 0.157 0.000 2.606 77 A HA 0.864 5.183 4.320 -0.002 0.000 0.293 77 A C -1.326 176.273 177.584 0.024 0.000 1.082 77 A CA -0.618 51.473 52.037 0.089 0.000 0.685 77 A CB 1.682 20.702 19.000 0.033 0.000 1.284 77 A HN 0.288 nan 8.150 nan 0.000 0.408 78 I N 1.907 122.475 120.570 -0.004 0.000 2.478 78 I HA 0.286 4.455 4.170 -0.002 0.000 0.287 78 I C -0.914 175.158 176.117 -0.076 0.000 1.042 78 I CA -0.496 60.804 61.300 -0.001 0.000 1.067 78 I CB 1.877 39.911 38.000 0.057 0.000 1.233 78 I HN 0.726 nan 8.210 nan 0.000 0.431 79 H N 8.745 127.747 119.070 -0.114 0.000 2.594 79 H HA 0.327 4.881 4.556 -0.002 0.000 0.304 79 H C -2.009 173.250 175.328 -0.116 0.000 1.068 79 H CA -2.229 53.714 56.048 -0.174 0.000 1.308 79 H CB 1.887 31.562 29.762 -0.145 0.000 1.409 79 H HN 0.329 nan 8.280 nan 0.000 0.460 80 P HA 0.086 nan 4.420 nan 0.000 0.245 80 P C 0.804 178.193 177.300 0.150 0.000 1.206 80 P CA 1.039 64.251 63.100 0.187 0.000 0.781 80 P CB 0.840 32.693 31.700 0.253 0.000 0.994 81 G N 0.836 109.756 108.800 0.201 0.000 2.527 81 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.268 81 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.268 81 G C -0.605 174.312 174.900 0.029 0.000 1.175 81 G CA 0.292 45.348 45.100 -0.074 0.000 0.962 81 G HN 0.423 nan 8.290 nan 0.000 0.560 82 Y N -1.037 119.300 120.300 0.062 0.000 2.621 82 Y HA 0.730 5.279 4.550 -0.003 0.000 0.334 82 Y C 1.081 176.993 175.900 0.021 0.000 1.074 82 Y CA -0.449 57.682 58.100 0.052 0.000 1.149 82 Y CB 0.669 39.146 38.460 0.028 0.000 1.302 82 Y HN 2.603 nan 8.280 nan 0.000 0.501 83 G N 0.842 109.800 108.800 0.263 0.000 2.601 83 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.252 83 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.252 83 G C 0.147 175.072 174.900 0.042 0.000 1.294 83 G CA 0.386 45.497 45.100 0.019 0.000 0.912 83 G HN 1.252 nan 8.290 nan 0.000 0.574 84 F N -1.649 118.345 119.950 0.074 0.000 2.923 84 F HA -0.331 4.195 4.527 -0.002 0.000 0.242 84 F C 2.267 178.083 175.800 0.027 0.000 1.463 84 F CA 2.477 60.500 58.000 0.038 0.000 1.856 84 F CB -1.152 37.846 39.000 -0.003 0.000 0.517 84 F HN 0.435 nan 8.300 nan 0.000 0.325 85 L N 0.324 121.680 121.223 0.221 0.000 2.769 85 L HA 0.156 4.495 4.340 -0.002 0.000 0.240 85 L C 1.786 178.834 176.870 0.296 0.000 1.163 85 L CA 0.563 55.460 54.840 0.095 0.000 0.962 85 L CB -0.107 41.723 42.059 -0.383 0.000 1.258 85 L HN 0.498 nan 8.230 nan 0.000 0.513 86 S N -0.743 115.138 115.700 0.301 0.000 2.423 86 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 86 S C 1.369 176.178 174.600 0.348 0.000 1.014 86 S CA 0.795 59.215 58.200 0.366 0.000 0.965 86 S CB -0.020 63.336 63.200 0.259 0.000 0.785 86 S HN 0.394 nan 8.310 nan 0.000 0.495 87 E N 1.293 121.633 120.200 0.233 0.000 2.501 87 E HA 0.229 4.577 4.350 -0.002 0.000 0.200 87 E C -0.427 176.249 176.600 0.128 0.000 1.016 87 E CA -0.182 56.317 56.400 0.164 0.000 0.921 87 E CB -0.132 29.634 29.700 0.110 0.000 1.034 87 E HN 0.417 nan 8.360 nan 0.000 0.468 88 N N 1.325 120.124 118.700 0.165 0.000 2.439 88 N HA 0.129 4.868 4.740 -0.002 0.000 0.243 88 N C 0.657 176.208 175.510 0.067 0.000 1.088 88 N CA 0.057 53.186 53.050 0.132 0.000 0.940 88 N CB 1.216 39.804 38.487 0.169 0.000 1.180 88 N HN -0.019 nan 8.380 nan 0.000 0.505 89 A N 4.266 127.091 122.820 0.009 0.000 1.969 89 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 89 A C 1.868 179.404 177.584 -0.080 0.000 1.169 89 A CA 1.012 53.007 52.037 -0.070 0.000 0.635 89 A CB -0.136 18.840 19.000 -0.039 0.000 0.810 89 A HN 0.628 nan 8.150 nan 0.000 0.445 90 N N -0.890 117.808 118.700 -0.003 0.000 2.188 90 N HA -0.114 4.624 4.740 -0.002 0.000 0.184 90 N C 1.423 176.952 175.510 0.031 0.000 1.018 90 N CA 1.382 54.439 53.050 0.012 0.000 0.858 90 N CB -0.594 37.921 38.487 0.047 0.000 0.989 90 N HN 0.619 nan 8.380 nan 0.000 0.426 91 F N 1.526 121.425 119.950 -0.085 0.000 2.075 91 F HA -0.159 4.367 4.527 -0.001 0.000 0.297 91 F C 2.185 177.870 175.800 -0.193 0.000 1.113 91 F CA 1.514 59.465 58.000 -0.081 0.000 1.218 91 F CB -0.146 38.844 39.000 -0.017 0.000 0.984 91 F HN 0.036 nan 8.300 nan 0.000 0.472 92 A N -0.054 122.387 122.820 -0.632 0.000 1.940 92 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 92 A C 2.154 179.396 177.584 -0.570 0.000 1.176 92 A CA 1.923 53.282 52.037 -1.130 0.000 0.631 92 A CB -1.063 17.032 19.000 -1.508 0.000 0.814 92 A HN 0.632 nan 8.150 nan 0.000 0.446 93 E N -0.411 119.585 120.200 -0.340 0.000 2.051 93 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 93 E C 2.205 178.716 176.600 -0.148 0.000 0.991 93 E CA 1.409 57.695 56.400 -0.190 0.000 0.799 93 E CB -0.189 29.440 29.700 -0.118 0.000 0.748 93 E HN 0.752 nan 8.360 nan 0.000 0.449 94 Q N -0.065 119.652 119.800 -0.139 0.000 2.096 94 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 94 Q C 2.368 178.318 176.000 -0.085 0.000 0.982 94 Q CA 1.668 57.425 55.803 -0.077 0.000 0.850 94 Q CB 0.017 28.750 28.738 -0.007 0.000 0.901 94 Q HN 0.234 nan 8.270 nan 0.000 0.422 95 V N 1.485 121.262 119.914 -0.228 0.000 2.255 95 V HA -0.271 3.847 4.120 -0.002 0.000 0.247 95 V C 2.195 178.311 176.094 0.036 0.000 1.051 95 V CA 1.928 64.159 62.300 -0.115 0.000 1.018 95 V CB -0.533 31.125 31.823 -0.276 0.000 0.641 95 V HN 0.354 nan 8.190 nan 0.000 0.445 96 E N -0.177 119.994 120.200 -0.047 0.000 2.077 96 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 96 E C 2.351 178.925 176.600 -0.044 0.000 0.989 96 E CA 0.948 57.330 56.400 -0.031 0.000 0.800 96 E CB -0.372 29.295 29.700 -0.055 0.000 0.746 96 E HN 0.462 nan 8.360 nan 0.000 0.452 97 R N 0.699 121.172 120.500 -0.046 0.000 2.105 97 R HA -0.072 4.267 4.340 -0.002 0.000 0.239 97 R C 2.020 178.298 176.300 -0.036 0.000 1.135 97 R CA 1.381 57.458 56.100 -0.039 0.000 0.967 97 R CB -0.003 30.279 30.300 -0.030 0.000 0.861 97 R HN -0.001 nan 8.270 nan 0.000 0.442 98 S N -1.246 114.455 115.700 0.002 0.000 2.603 98 S HA 0.104 4.573 4.470 -0.002 0.000 0.220 98 S C 1.014 175.463 174.600 -0.251 0.000 0.967 98 S CA 0.701 58.907 58.200 0.009 0.000 0.920 98 S CB 0.875 64.221 63.200 0.243 0.000 0.773 98 S HN 0.690 nan 8.310 nan 0.000 0.529 99 G N 0.682 109.329 108.800 -0.254 0.000 2.159 99 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.227 99 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.227 99 G C -0.111 174.487 174.900 -0.502 0.000 0.986 99 G CA -0.502 44.359 45.100 -0.398 0.000 0.651 99 G HN 0.415 nan 8.290 nan 0.000 0.523 100 F N 0.364 120.297 119.950 -0.028 0.000 2.432 100 F HA 0.725 5.251 4.527 -0.002 0.000 0.329 100 F C 1.028 176.818 175.800 -0.018 0.000 1.076 100 F CA -1.373 56.615 58.000 -0.021 0.000 1.018 100 F CB 1.000 39.991 39.000 -0.016 0.000 1.201 100 F HN -0.069 nan 8.300 nan 0.000 0.489 101 I N 2.489 123.165 120.570 0.177 0.000 2.416 101 I HA 0.069 4.238 4.170 -0.002 0.000 0.288 101 I C -0.512 175.670 176.117 0.108 0.000 1.051 101 I CA -0.136 61.222 61.300 0.097 0.000 1.375 101 I CB 0.414 38.438 38.000 0.040 0.000 1.407 101 I HN 0.437 nan 8.210 nan 0.000 0.516 102 F N 7.634 127.545 119.950 -0.064 0.000 2.411 102 F HA 0.446 4.971 4.527 -0.003 0.000 0.355 102 F C 0.245 175.976 175.800 -0.115 0.000 1.117 102 F CA -0.545 57.391 58.000 -0.105 0.000 1.139 102 F CB 0.568 39.478 39.000 -0.149 0.000 1.120 102 F HN 0.276 nan 8.300 nan 0.000 0.493 103 I N 7.199 127.364 120.570 -0.675 0.000 2.349 103 I HA 0.370 4.539 4.170 -0.002 0.000 0.302 103 I C 0.620 176.274 176.117 -0.771 0.000 1.180 103 I CA 0.608 61.534 61.300 -0.623 0.000 1.405 103 I CB -0.835 36.773 38.000 -0.653 0.000 1.474 103 I HN 0.800 nan 8.210 nan 0.000 0.632 104 G N 6.350 114.923 108.800 -0.379 0.000 2.335 104 G HA2 0.348 4.307 3.960 -0.002 0.000 0.291 104 G HA3 0.348 4.307 3.960 -0.002 0.000 0.291 104 G C -3.264 171.621 174.900 -0.024 0.000 1.261 104 G CA -0.672 44.347 45.100 -0.134 0.000 0.871 104 G HN 0.148 nan 8.290 nan 0.000 0.491 105 P HA 0.362 nan 4.420 nan 0.000 0.289 105 P C -0.540 176.736 177.300 -0.040 0.000 1.299 105 P CA -0.564 62.416 63.100 -0.201 0.000 0.766 105 P CB 0.466 31.949 31.700 -0.362 0.000 1.226 106 K N -0.253 120.095 120.400 -0.086 0.000 2.380 106 K HA 0.166 4.485 4.320 -0.002 0.000 0.267 106 K C 1.460 178.015 176.600 -0.074 0.000 0.990 106 K CA 0.123 56.373 56.287 -0.062 0.000 0.946 106 K CB -0.154 32.312 32.500 -0.057 0.000 0.937 106 K HN 0.461 nan 8.250 nan 0.000 0.491 107 A N 3.075 125.826 122.820 -0.115 0.000 1.978 107 A HA -0.212 4.106 4.320 -0.002 0.000 0.220 107 A C 1.842 179.384 177.584 -0.070 0.000 1.170 107 A CA 1.699 53.655 52.037 -0.135 0.000 0.636 107 A CB -0.340 18.562 19.000 -0.162 0.000 0.810 107 A HN 0.835 nan 8.150 nan 0.000 0.448 108 E N -0.832 119.338 120.200 -0.050 0.000 2.110 108 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 108 E C 2.013 178.609 176.600 -0.007 0.000 0.988 108 E CA 1.639 58.023 56.400 -0.026 0.000 0.804 108 E CB -0.350 29.337 29.700 -0.021 0.000 0.745 108 E HN 0.648 nan 8.360 nan 0.000 0.458 109 T N 1.404 115.957 114.554 -0.000 0.000 2.812 109 T HA -0.063 4.285 4.350 -0.002 0.000 0.264 109 T C 2.037 176.774 174.700 0.061 0.000 1.042 109 T CA 0.703 62.829 62.100 0.044 0.000 1.140 109 T CB -0.144 68.752 68.868 0.047 0.000 0.870 109 T HN 0.101 nan 8.240 nan 0.000 0.445 110 I N 0.762 121.354 120.570 0.036 0.000 2.208 110 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 110 I C 2.850 178.981 176.117 0.024 0.000 1.097 110 I CA 1.338 62.664 61.300 0.044 0.000 1.363 110 I CB -0.348 37.661 38.000 0.016 0.000 1.051 110 I HN 0.104 nan 8.210 nan 0.000 0.413 111 R N 0.683 121.185 120.500 0.003 0.000 2.092 111 R HA -0.168 4.171 4.340 -0.002 0.000 0.231 111 R C 2.344 178.645 176.300 0.001 0.000 1.119 111 R CA 1.145 57.244 56.100 -0.001 0.000 0.970 111 R CB -0.159 30.135 30.300 -0.010 0.000 0.864 111 R HN 0.207 nan 8.270 nan 0.000 0.440 112 L N 0.372 121.599 121.223 0.007 0.000 2.017 112 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 112 L C 1.937 178.810 176.870 0.004 0.000 1.073 112 L CA 1.790 56.633 54.840 0.006 0.000 0.745 112 L CB -0.174 41.894 42.059 0.014 0.000 0.894 112 L HN 0.206 nan 8.230 nan 0.000 0.432 113 M N -1.178 118.432 119.600 0.016 0.000 2.506 113 M HA 0.113 4.592 4.480 -0.002 0.000 0.260 113 M C 2.053 178.352 176.300 -0.001 0.000 1.104 113 M CA 1.040 56.347 55.300 0.012 0.000 1.112 113 M CB -1.641 30.965 32.600 0.010 0.000 1.401 113 M HN 0.396 nan 8.290 nan 0.000 0.473 114 G N -0.242 108.556 108.800 -0.003 0.000 2.650 114 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.214 114 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.214 114 G C 0.014 174.889 174.900 -0.042 0.000 1.136 114 G CA 0.068 45.154 45.100 -0.022 0.000 0.789 114 G HN 0.383 nan 8.290 nan 0.000 0.536 115 D N -0.396 119.985 120.400 -0.031 0.000 2.412 115 D HA 0.395 5.034 4.640 -0.002 0.000 0.224 115 D C 1.298 177.565 176.300 -0.055 0.000 1.093 115 D CA -0.540 53.436 54.000 -0.040 0.000 0.850 115 D CB 1.166 41.950 40.800 -0.027 0.000 1.046 115 D HN -0.227 nan 8.370 nan 0.000 0.507 116 K N 2.010 122.367 120.400 -0.072 0.000 2.097 116 K HA -0.040 4.279 4.320 -0.002 0.000 0.206 116 K C 1.783 178.217 176.600 -0.277 0.000 1.049 116 K CA 0.624 56.840 56.287 -0.119 0.000 0.933 116 K CB -0.318 32.160 32.500 -0.037 0.000 0.717 116 K HN 0.314 nan 8.250 nan 0.000 0.442 117 V N 0.435 120.158 119.914 -0.318 0.000 2.261 117 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 117 V C 2.007 178.005 176.094 -0.160 0.000 1.047 117 V CA 2.145 64.249 62.300 -0.325 0.000 1.015 117 V CB -0.515 31.193 31.823 -0.191 0.000 0.642 117 V HN 0.262 nan 8.190 nan 0.000 0.446 118 S N -0.071 115.573 115.700 -0.092 0.000 2.383 118 S HA -0.121 4.348 4.470 -0.002 0.000 0.227 118 S C 2.171 176.746 174.600 -0.041 0.000 1.026 118 S CA 1.269 59.437 58.200 -0.053 0.000 0.981 118 S CB -0.440 62.740 63.200 -0.033 0.000 0.818 118 S HN 0.643 nan 8.310 nan 0.000 0.472 119 A N 1.580 124.382 122.820 -0.030 0.000 1.877 119 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 119 A C 2.058 179.656 177.584 0.022 0.000 1.186 119 A CA 1.188 53.231 52.037 0.010 0.000 0.620 119 A CB -0.716 18.325 19.000 0.068 0.000 0.822 119 A HN 0.465 nan 8.150 nan 0.000 0.443 120 I N -0.141 120.459 120.570 0.051 0.000 2.127 120 I HA -0.312 3.857 4.170 -0.002 0.000 0.241 120 I C 2.984 179.092 176.117 -0.015 0.000 1.075 120 I CA 1.194 62.537 61.300 0.071 0.000 1.334 120 I CB -0.358 37.652 38.000 0.018 0.000 1.040 120 I HN 0.355 nan 8.210 nan 0.000 0.405 121 A N 0.583 123.381 122.820 -0.037 0.000 1.978 121 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 121 A C 2.490 180.050 177.584 -0.040 0.000 1.170 121 A CA 2.013 54.031 52.037 -0.032 0.000 0.636 121 A CB -0.810 18.171 19.000 -0.032 0.000 0.810 121 A HN 0.474 nan 8.150 nan 0.000 0.448 122 A N -1.044 121.744 122.820 -0.053 0.000 1.897 122 A HA -0.028 4.291 4.320 -0.002 0.000 0.215 122 A C 2.164 179.691 177.584 -0.095 0.000 1.181 122 A CA 1.779 53.780 52.037 -0.060 0.000 0.620 122 A CB -0.406 18.564 19.000 -0.051 0.000 0.821 122 A HN 0.424 nan 8.150 nan 0.000 0.443 123 M N -0.253 119.245 119.600 -0.170 0.000 2.099 123 M HA -0.067 4.411 4.480 -0.002 0.000 0.262 123 M C 2.089 178.303 176.300 -0.143 0.000 1.067 123 M CA 1.746 56.890 55.300 -0.260 0.000 1.124 123 M CB -1.263 30.938 32.600 -0.665 0.000 1.353 123 M HN 0.498 nan 8.290 nan 0.000 0.410 124 K N 0.640 120.993 120.400 -0.079 0.000 2.063 124 K HA -0.210 4.108 4.320 -0.002 0.000 0.208 124 K C 2.154 178.739 176.600 -0.024 0.000 1.048 124 K CA 1.517 57.793 56.287 -0.018 0.000 0.928 124 K CB -0.059 32.450 32.500 0.015 0.000 0.713 124 K HN 0.193 nan 8.250 nan 0.000 0.442 125 K N -0.093 120.287 120.400 -0.034 0.000 2.097 125 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 125 K C 1.736 178.312 176.600 -0.039 0.000 1.049 125 K CA 1.256 57.526 56.287 -0.029 0.000 0.933 125 K CB -0.097 32.387 32.500 -0.027 0.000 0.717 125 K HN 0.207 nan 8.250 nan 0.000 0.442 126 A N -0.144 122.641 122.820 -0.058 0.000 2.167 126 A HA 0.144 4.463 4.320 -0.002 0.000 0.214 126 A C 1.317 178.852 177.584 -0.083 0.000 1.151 126 A CA 1.092 53.089 52.037 -0.067 0.000 0.735 126 A CB -0.213 18.742 19.000 -0.075 0.000 0.802 126 A HN 0.573 nan 8.150 nan 0.000 0.467 127 G N -2.005 106.750 108.800 -0.074 0.000 2.163 127 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.213 127 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.213 127 G C 0.048 174.896 174.900 -0.087 0.000 0.991 127 G CA -0.058 44.996 45.100 -0.076 0.000 0.653 127 G HN 0.724 nan 8.290 nan 0.000 0.518 128 V N 3.044 122.908 119.914 -0.084 0.000 2.488 128 V HA 0.429 4.548 4.120 -0.002 0.000 0.277 128 V C -1.223 174.921 176.094 0.084 0.000 1.046 128 V CA -1.275 61.005 62.300 -0.033 0.000 0.986 128 V CB 1.258 33.016 31.823 -0.108 0.000 0.989 128 V HN 0.256 nan 8.190 nan 0.000 0.475 129 P HA 0.224 nan 4.420 nan 0.000 0.271 129 P C -0.633 176.893 177.300 0.377 0.000 1.226 129 P CA -0.075 63.164 63.100 0.232 0.000 0.765 129 P CB 0.687 32.503 31.700 0.194 0.000 0.835 130 C N 2.401 121.909 119.300 0.347 0.000 2.668 130 C HA 0.438 4.897 4.460 -0.002 0.000 0.355 130 C C 0.464 175.721 174.990 0.444 0.000 1.277 130 C CA -0.679 58.588 59.018 0.415 0.000 1.787 130 C CB 1.851 29.776 27.740 0.307 0.000 2.233 130 C HN 0.361 nan 8.230 nan 0.000 0.495 131 V N 2.895 123.024 119.914 0.360 0.000 2.585 131 V HA 0.146 4.264 4.120 -0.002 0.000 0.296 131 V C -2.052 174.133 176.094 0.151 0.000 1.035 131 V CA -0.618 61.802 62.300 0.200 0.000 1.084 131 V CB -0.122 31.761 31.823 0.100 0.000 0.953 131 V HN 0.757 nan 8.190 nan 0.000 0.483 132 P HA 0.300 nan 4.420 nan 0.000 0.261 132 P C 0.314 177.652 177.300 0.064 0.000 1.183 132 P CA 0.747 63.892 63.100 0.075 0.000 0.761 132 P CB 0.461 32.183 31.700 0.036 0.000 0.785 133 G N 0.669 109.516 108.800 0.077 0.000 2.706 133 G HA2 0.340 4.298 3.960 -0.002 0.000 0.307 133 G HA3 0.340 4.298 3.960 -0.002 0.000 0.307 133 G C 0.646 175.592 174.900 0.077 0.000 1.307 133 G CA -0.139 45.016 45.100 0.092 0.000 0.790 133 G HN 0.292 nan 8.290 nan 0.000 0.503 134 S N -0.411 115.349 115.700 0.099 0.000 2.481 134 S HA 0.040 4.509 4.470 -0.002 0.000 0.231 134 S C 0.513 175.149 174.600 0.061 0.000 0.996 134 S CA 1.226 59.471 58.200 0.076 0.000 0.942 134 S CB -0.172 63.086 63.200 0.097 0.000 0.768 134 S HN 0.631 nan 8.310 nan 0.000 0.520 135 D N 1.819 122.255 120.400 0.060 0.000 2.686 135 D HA -0.050 4.588 4.640 -0.002 0.000 0.235 135 D C 0.391 176.701 176.300 0.018 0.000 1.160 135 D CA 1.492 55.509 54.000 0.029 0.000 0.645 135 D CB -1.654 39.163 40.800 0.029 0.000 1.039 135 D HN 0.874 nan 8.370 nan 0.000 0.423 136 G N -0.645 108.168 108.800 0.022 0.000 2.347 136 G HA2 0.321 4.280 3.960 -0.002 0.000 0.303 136 G HA3 0.321 4.280 3.960 -0.002 0.000 0.303 136 G C -3.225 171.713 174.900 0.063 0.000 1.481 136 G CA -0.966 44.148 45.100 0.025 0.000 0.914 136 G HN -0.035 nan 8.290 nan 0.000 0.638 137 P HA 0.345 nan 4.420 nan 0.000 0.271 137 P C 0.091 177.438 177.300 0.078 0.000 1.216 137 P CA -0.154 62.999 63.100 0.088 0.000 0.776 137 P CB 0.902 32.641 31.700 0.064 0.000 0.881 138 L N 2.260 123.536 121.223 0.087 0.000 2.367 138 L HA 0.329 4.667 4.340 -0.002 0.000 0.275 138 L C 1.620 178.519 176.870 0.048 0.000 1.129 138 L CA -0.154 54.722 54.840 0.060 0.000 0.839 138 L CB 0.312 42.403 42.059 0.054 0.000 1.133 138 L HN 0.496 nan 8.230 nan 0.000 0.453 139 G N 1.291 110.113 108.800 0.038 0.000 2.494 139 G HA2 0.078 4.036 3.960 -0.002 0.000 0.270 139 G HA3 0.078 4.036 3.960 -0.002 0.000 0.270 139 G C 0.233 175.150 174.900 0.028 0.000 1.423 139 G CA -0.336 44.783 45.100 0.031 0.000 1.055 139 G HN 0.683 nan 8.290 nan 0.000 0.536 140 D N -0.718 119.697 120.400 0.024 0.000 2.349 140 D HA 0.034 4.673 4.640 -0.002 0.000 0.214 140 D C -0.068 176.244 176.300 0.019 0.000 1.063 140 D CA 0.123 54.135 54.000 0.021 0.000 0.847 140 D CB 0.472 41.282 40.800 0.018 0.000 0.933 140 D HN 0.196 nan 8.370 nan 0.000 0.513 141 D N 1.221 121.632 120.400 0.020 0.000 2.352 141 D HA 0.020 4.659 4.640 -0.002 0.000 0.245 141 D C 1.212 177.525 176.300 0.021 0.000 1.224 141 D CA -0.212 53.799 54.000 0.019 0.000 0.879 141 D CB 0.802 41.613 40.800 0.018 0.000 1.057 141 D HN -0.220 nan 8.370 nan 0.000 0.491 142 M N 2.242 121.854 119.600 0.021 0.000 2.492 142 M HA -0.060 4.419 4.480 -0.002 0.000 0.262 142 M C 0.987 177.303 176.300 0.027 0.000 1.090 142 M CA 0.611 55.925 55.300 0.024 0.000 1.110 142 M CB -0.185 32.429 32.600 0.023 0.000 1.407 142 M HN 0.401 nan 8.290 nan 0.000 0.470 143 D N 0.502 120.915 120.400 0.022 0.000 2.117 143 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 143 D C 1.904 178.216 176.300 0.021 0.000 0.982 143 D CA 1.094 55.108 54.000 0.022 0.000 0.828 143 D CB -0.017 40.794 40.800 0.018 0.000 0.967 143 D HN 0.358 nan 8.370 nan 0.000 0.464 144 K N 0.645 121.057 120.400 0.019 0.000 2.032 144 K HA -0.097 4.222 4.320 -0.002 0.000 0.209 144 K C 1.882 178.492 176.600 0.017 0.000 1.048 144 K CA 0.847 57.145 56.287 0.017 0.000 0.927 144 K CB 0.016 32.526 32.500 0.018 0.000 0.712 144 K HN 0.014 nan 8.250 nan 0.000 0.441 145 N N 0.838 119.550 118.700 0.021 0.000 2.166 145 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 145 N C 1.688 177.210 175.510 0.021 0.000 1.019 145 N CA 1.147 54.210 53.050 0.022 0.000 0.856 145 N CB -0.123 38.381 38.487 0.028 0.000 0.993 145 N HN 0.193 nan 8.380 nan 0.000 0.426 146 R N 0.545 121.067 120.500 0.036 0.000 2.115 146 R HA 0.082 4.421 4.340 -0.002 0.000 0.230 146 R C 2.144 178.457 176.300 0.021 0.000 1.111 146 R CA 1.045 57.177 56.100 0.054 0.000 0.976 146 R CB -0.175 30.167 30.300 0.069 0.000 0.870 146 R HN 0.179 nan 8.270 nan 0.000 0.445 147 A N 1.140 123.968 122.820 0.012 0.000 1.898 147 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 147 A C 2.090 179.662 177.584 -0.021 0.000 1.181 147 A CA 1.108 53.145 52.037 0.001 0.000 0.620 147 A CB -0.385 18.620 19.000 0.008 0.000 0.819 147 A HN 0.164 nan 8.150 nan 0.000 0.442 148 I N -0.232 120.325 120.570 -0.023 0.000 2.286 148 I HA -0.262 3.906 4.170 -0.002 0.000 0.248 148 I C 2.916 178.979 176.117 -0.090 0.000 1.115 148 I CA 1.029 62.308 61.300 -0.035 0.000 1.392 148 I CB -0.267 37.726 38.000 -0.012 0.000 1.065 148 I HN 0.352 nan 8.210 nan 0.000 0.418 149 A N 0.484 123.219 122.820 -0.142 0.000 1.930 149 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 149 A C 2.401 179.736 177.584 -0.414 0.000 1.175 149 A CA 1.569 53.394 52.037 -0.354 0.000 0.627 149 A CB -0.445 18.285 19.000 -0.450 0.000 0.815 149 A HN 0.312 nan 8.150 nan 0.000 0.443 150 K N -0.613 119.666 120.400 -0.202 0.000 2.026 150 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 150 K C 2.401 178.953 176.600 -0.080 0.000 1.048 150 K CA 1.132 57.359 56.287 -0.100 0.000 0.929 150 K CB -0.215 32.279 32.500 -0.011 0.000 0.713 150 K HN 0.316 nan 8.250 nan 0.000 0.439 151 R N 1.112 121.572 120.500 -0.065 0.000 2.080 151 R HA -0.138 4.201 4.340 -0.002 0.000 0.236 151 R C 2.231 178.502 176.300 -0.049 0.000 1.137 151 R CA 1.702 57.778 56.100 -0.040 0.000 0.943 151 R CB -0.559 29.726 30.300 -0.026 0.000 0.846 151 R HN 0.284 nan 8.270 nan 0.000 0.431 152 I N -0.512 120.010 120.570 -0.080 0.000 2.163 152 I HA -0.096 4.073 4.170 -0.002 0.000 0.240 152 I C 0.950 177.017 176.117 -0.085 0.000 1.081 152 I CA 1.259 62.514 61.300 -0.075 0.000 1.353 152 I CB -0.324 37.622 38.000 -0.090 0.000 1.054 152 I HN 0.477 nan 8.210 nan 0.000 0.407 153 G N -0.182 108.528 108.800 -0.150 0.000 3.225 153 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.686 153 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.686 153 G C -0.800 174.034 174.900 -0.110 0.000 1.105 153 G CA -1.017 44.021 45.100 -0.103 0.000 0.831 153 G HN 0.019 nan 8.290 nan 0.000 0.578 154 Y N 2.655 122.967 120.300 0.020 0.000 2.480 154 Y HA 0.416 4.965 4.550 -0.002 0.000 0.338 154 Y C -0.670 175.251 175.900 0.035 0.000 1.220 154 Y CA -0.748 57.366 58.100 0.024 0.000 1.430 154 Y CB 0.512 38.978 38.460 0.011 0.000 1.311 154 Y HN 0.519 nan 8.280 nan 0.000 0.575 155 P HA 0.235 nan 4.420 nan 0.000 0.274 155 P C -0.894 176.537 177.300 0.218 0.000 1.231 155 P CA -0.241 63.027 63.100 0.280 0.000 0.790 155 P CB 1.427 33.271 31.700 0.241 0.000 0.951 156 V N 0.190 120.223 119.914 0.198 0.000 3.113 156 V HA 0.704 4.822 4.120 -0.002 0.000 0.316 156 V C -0.432 175.715 176.094 0.088 0.000 1.125 156 V CA -1.174 61.185 62.300 0.098 0.000 1.026 156 V CB 2.073 33.877 31.823 -0.032 0.000 1.080 156 V HN 0.546 nan 8.190 nan 0.000 0.444 157 I N 1.473 122.084 120.570 0.067 0.000 2.582 157 I HA 0.563 4.731 4.170 -0.002 0.000 0.292 157 I C -1.344 174.734 176.117 -0.066 0.000 1.066 157 I CA -0.944 60.363 61.300 0.011 0.000 1.053 157 I CB 1.824 39.895 38.000 0.119 0.000 1.241 157 I HN 0.577 nan 8.210 nan 0.000 0.421 158 I N 6.846 127.359 120.570 -0.096 0.000 2.359 158 I HA 0.435 4.604 4.170 -0.002 0.000 0.294 158 I C -0.341 175.643 176.117 -0.222 0.000 0.987 158 I CA -0.502 60.711 61.300 -0.145 0.000 1.225 158 I CB 1.090 39.044 38.000 -0.078 0.000 1.366 158 I HN 0.532 nan 8.210 nan 0.000 0.466 159 K N 3.932 124.080 120.400 -0.420 0.000 2.422 159 K HA 0.714 5.033 4.320 -0.002 0.000 0.251 159 K C -0.659 175.738 176.600 -0.338 0.000 0.933 159 K CA -0.767 55.235 56.287 -0.475 0.000 0.798 159 K CB 2.763 34.778 32.500 -0.809 0.000 1.238 159 K HN 0.688 nan 8.250 nan 0.000 0.428 160 A N 1.108 123.875 122.820 -0.088 0.000 2.477 160 A HA 0.083 4.401 4.320 -0.002 0.000 0.246 160 A C 1.156 178.809 177.584 0.115 0.000 1.078 160 A CA 0.032 52.104 52.037 0.058 0.000 0.770 160 A CB 0.817 19.925 19.000 0.180 0.000 1.011 160 A HN 0.773 nan 8.150 nan 0.000 0.494 161 S N 1.926 117.736 115.700 0.184 0.000 2.414 161 S HA 0.005 4.473 4.470 -0.002 0.000 0.227 161 S C 1.635 176.221 174.600 -0.024 0.000 1.022 161 S CA 1.515 59.822 58.200 0.178 0.000 0.958 161 S CB -0.233 63.048 63.200 0.134 0.000 0.797 161 S HN 1.071 nan 8.310 nan 0.000 0.493 162 G N 0.111 108.832 108.800 -0.131 0.000 3.141 162 G HA2 0.466 4.425 3.960 -0.002 0.000 0.218 162 G HA3 0.466 4.425 3.960 -0.002 0.000 0.218 162 G C 0.461 174.868 174.900 -0.822 0.000 1.170 162 G CA 0.219 45.141 45.100 -0.297 0.000 0.769 162 G HN 0.586 nan 8.290 nan 0.000 0.546 163 G N -1.270 106.980 108.800 -0.917 0.000 2.613 163 G HA2 0.663 4.622 3.960 -0.002 0.000 0.303 163 G HA3 0.663 4.622 3.960 -0.002 0.000 0.303 163 G C -0.311 174.317 174.900 -0.453 0.000 1.312 163 G CA -0.246 44.118 45.100 -1.227 0.000 1.036 163 G HN 0.723 nan 8.290 nan 0.000 0.513 164 G N -3.467 105.180 108.800 -0.255 0.000 2.579 164 G HA2 0.560 4.519 3.960 -0.002 0.000 0.292 164 G HA3 0.560 4.519 3.960 -0.002 0.000 0.292 164 G C 0.319 175.177 174.900 -0.070 0.000 1.484 164 G CA 0.531 45.557 45.100 -0.124 0.000 0.813 164 G HN 2.051 nan 8.290 nan 0.000 0.515 165 G N -1.119 107.626 108.800 -0.091 0.000 2.160 165 G HA2 0.290 4.248 3.960 -0.002 0.000 0.251 165 G HA3 0.290 4.248 3.960 -0.002 0.000 0.251 165 G C 1.795 176.512 174.900 -0.305 0.000 1.008 165 G CA 1.272 46.308 45.100 -0.107 0.000 0.724 165 G HN 2.817 nan 8.290 nan 0.000 0.514 166 G N -1.273 107.286 108.800 -0.402 0.000 2.184 166 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.264 166 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.264 166 G C 0.510 175.223 174.900 -0.312 0.000 0.975 166 G CA 0.933 45.633 45.100 -0.666 0.000 0.642 166 G HN 1.139 nan 8.290 nan 0.000 0.536 167 R N 0.434 120.861 120.500 -0.121 0.000 2.421 167 R HA 0.429 4.768 4.340 -0.002 0.000 0.305 167 R C 1.271 177.616 176.300 0.075 0.000 1.039 167 R CA 0.613 56.727 56.100 0.024 0.000 1.003 167 R CB 0.259 30.652 30.300 0.155 0.000 0.959 167 R HN 1.379 nan 8.270 nan 0.000 0.427 168 G N 4.166 112.986 108.800 0.033 0.000 2.381 168 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.281 168 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.281 168 G C -0.151 174.756 174.900 0.012 0.000 0.984 168 G CA 0.479 45.600 45.100 0.035 0.000 1.339 168 G HN 0.672 nan 8.290 nan 0.000 0.485 169 M N 0.160 119.747 119.600 -0.023 0.000 2.322 169 M HA 0.774 5.253 4.480 -0.002 0.000 0.285 169 M C -0.553 175.721 176.300 -0.044 0.000 1.119 169 M CA -1.181 54.090 55.300 -0.049 0.000 0.953 169 M CB 1.941 34.498 32.600 -0.071 0.000 1.701 169 M HN 0.371 nan 8.290 nan 0.000 0.479 170 R N 1.940 122.403 120.500 -0.062 0.000 2.686 170 R HA 0.810 5.149 4.340 -0.002 0.000 0.286 170 R C -1.237 174.992 176.300 -0.118 0.000 0.969 170 R CA -1.103 54.950 56.100 -0.078 0.000 0.898 170 R CB 2.113 32.377 30.300 -0.060 0.000 1.183 170 R HN 0.562 nan 8.270 nan 0.000 0.456 171 V N 2.570 122.363 119.914 -0.202 0.000 2.614 171 V HA 0.191 4.309 4.120 -0.002 0.000 0.291 171 V C 0.126 176.122 176.094 -0.163 0.000 1.049 171 V CA -0.431 61.680 62.300 -0.315 0.000 1.038 171 V CB 1.290 32.742 31.823 -0.618 0.000 0.980 171 V HN 0.506 nan 8.190 nan 0.000 0.481 172 V N 6.054 125.926 119.914 -0.070 0.000 2.487 172 V HA 0.480 4.599 4.120 -0.002 0.000 0.298 172 V C 0.559 176.697 176.094 0.073 0.000 1.028 172 V CA -0.662 61.647 62.300 0.016 0.000 0.860 172 V CB 1.606 33.504 31.823 0.125 0.000 0.991 172 V HN 0.839 nan 8.190 nan 0.000 0.427 173 R N 2.383 122.831 120.500 -0.087 0.000 2.437 173 R HA 0.509 4.848 4.340 -0.002 0.000 0.257 173 R C 0.605 176.606 176.300 -0.497 0.000 0.927 173 R CA 0.292 56.309 56.100 -0.139 0.000 1.078 173 R CB 1.419 31.660 30.300 -0.099 0.000 1.161 173 R HN 0.858 nan 8.270 nan 0.000 0.529 174 G N -0.549 107.769 108.800 -0.803 0.000 2.547 174 G HA2 0.031 3.990 3.960 -0.002 0.000 0.291 174 G HA3 0.031 3.990 3.960 -0.002 0.000 0.291 174 G C -0.788 173.693 174.900 -0.698 0.000 1.471 174 G CA -0.610 43.878 45.100 -1.020 0.000 0.798 174 G HN -0.205 nan 8.290 nan 0.000 0.504 175 D N 0.315 120.453 120.400 -0.436 0.000 2.158 175 D HA -0.133 4.505 4.640 -0.002 0.000 0.197 175 D C 2.688 178.953 176.300 -0.058 0.000 0.995 175 D CA 1.826 55.783 54.000 -0.072 0.000 0.846 175 D CB -0.126 40.681 40.800 0.011 0.000 0.941 175 D HN 0.550 nan 8.370 nan 0.000 0.456 176 A N 0.336 123.097 122.820 -0.098 0.000 2.024 176 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 176 A C 1.855 179.408 177.584 -0.052 0.000 1.164 176 A CA 1.469 53.468 52.037 -0.063 0.000 0.643 176 A CB -0.215 18.743 19.000 -0.070 0.000 0.806 176 A HN 0.093 nan 8.150 nan 0.000 0.451 177 E N -1.429 118.731 120.200 -0.067 0.000 2.476 177 E HA 0.158 4.507 4.350 -0.002 0.000 0.199 177 E C 1.517 178.108 176.600 -0.015 0.000 1.021 177 E CA -0.162 56.210 56.400 -0.047 0.000 0.907 177 E CB 0.042 29.702 29.700 -0.067 0.000 0.974 177 E HN 0.442 nan 8.360 nan 0.000 0.489 178 L N 0.811 122.041 121.223 0.012 0.000 1.994 178 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 178 L C 2.031 178.920 176.870 0.033 0.000 1.071 178 L CA 2.080 56.954 54.840 0.056 0.000 0.745 178 L CB -0.815 41.316 42.059 0.121 0.000 0.892 178 L HN 0.142 nan 8.230 nan 0.000 0.431 179 A N -1.287 121.547 122.820 0.023 0.000 1.865 179 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 179 A C 2.324 179.912 177.584 0.007 0.000 1.191 179 A CA 2.004 54.051 52.037 0.016 0.000 0.623 179 A CB -0.803 18.205 19.000 0.012 0.000 0.826 179 A HN 0.630 nan 8.150 nan 0.000 0.444 180 Q N -0.425 119.375 119.800 -0.000 0.000 2.124 180 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 180 Q C 2.412 178.407 176.000 -0.008 0.000 0.977 180 Q CA 1.739 57.538 55.803 -0.006 0.000 0.850 180 Q CB -0.110 28.620 28.738 -0.012 0.000 0.901 180 Q HN 0.675 nan 8.270 nan 0.000 0.429 181 S N 0.646 116.341 115.700 -0.008 0.000 2.356 181 S HA -0.131 4.338 4.470 -0.002 0.000 0.223 181 S C 1.922 176.516 174.600 -0.009 0.000 1.032 181 S CA 1.025 59.218 58.200 -0.013 0.000 1.005 181 S CB -0.235 62.957 63.200 -0.014 0.000 0.867 181 S HN 0.331 nan 8.310 nan 0.000 0.449 182 I N 1.141 121.711 120.570 -0.000 0.000 2.127 182 I HA -0.223 3.945 4.170 -0.002 0.000 0.241 182 I C 2.724 178.843 176.117 0.004 0.000 1.075 182 I CA 1.321 62.623 61.300 0.003 0.000 1.334 182 I CB -0.488 37.520 38.000 0.013 0.000 1.040 182 I HN 0.293 nan 8.210 nan 0.000 0.405 183 S N 0.531 116.234 115.700 0.004 0.000 2.359 183 S HA -0.216 4.253 4.470 -0.002 0.000 0.224 183 S C 2.121 176.721 174.600 -0.000 0.000 1.035 183 S CA 1.586 59.788 58.200 0.004 0.000 1.018 183 S CB -0.166 63.035 63.200 0.002 0.000 0.876 183 S HN 0.277 nan 8.310 nan 0.000 0.448 184 M N 0.270 119.866 119.600 -0.006 0.000 2.099 184 M HA -0.067 4.412 4.480 -0.002 0.000 0.262 184 M C 2.373 178.668 176.300 -0.008 0.000 1.067 184 M CA 1.682 56.976 55.300 -0.010 0.000 1.124 184 M CB -0.957 31.634 32.600 -0.014 0.000 1.353 184 M HN 0.306 nan 8.290 nan 0.000 0.410 185 T N 0.005 114.555 114.554 -0.006 0.000 2.720 185 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 185 T C 1.821 176.534 174.700 0.021 0.000 1.037 185 T CA 1.328 63.429 62.100 0.002 0.000 1.144 185 T CB -0.342 68.519 68.868 -0.013 0.000 0.864 185 T HN 0.356 nan 8.240 nan 0.000 0.444 186 R N 0.760 121.272 120.500 0.019 0.000 2.073 186 R HA -0.056 4.282 4.340 -0.002 0.000 0.234 186 R C 2.643 178.957 176.300 0.022 0.000 1.134 186 R CA 1.461 57.581 56.100 0.032 0.000 0.952 186 R CB -0.443 29.873 30.300 0.027 0.000 0.850 186 R HN 0.389 nan 8.270 nan 0.000 0.433 187 A N 0.855 123.678 122.820 0.004 0.000 1.902 187 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 187 A C 1.865 179.429 177.584 -0.033 0.000 1.181 187 A CA 1.560 53.590 52.037 -0.011 0.000 0.623 187 A CB -0.366 18.626 19.000 -0.013 0.000 0.818 187 A HN 0.481 nan 8.150 nan 0.000 0.443 188 E N -0.321 119.857 120.200 -0.037 0.000 2.150 188 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 188 E C 2.217 178.731 176.600 -0.145 0.000 0.985 188 E CA 0.750 57.101 56.400 -0.081 0.000 0.814 188 E CB -0.222 29.445 29.700 -0.056 0.000 0.752 188 E HN 0.629 nan 8.360 nan 0.000 0.466 189 A N 1.608 124.409 122.820 -0.031 0.000 1.897 189 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 189 A C 2.049 179.634 177.584 0.001 0.000 1.181 189 A CA 1.310 53.392 52.037 0.075 0.000 0.620 189 A CB -0.270 18.881 19.000 0.251 0.000 0.821 189 A HN 0.033 nan 8.150 nan 0.000 0.443 190 K N -0.266 120.135 120.400 0.001 0.000 2.057 190 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 190 K C 2.117 178.678 176.600 -0.066 0.000 1.049 190 K CA 1.225 57.510 56.287 -0.004 0.000 0.931 190 K CB -0.288 32.215 32.500 0.004 0.000 0.714 190 K HN 0.374 nan 8.250 nan 0.000 0.440 191 A N 0.518 123.268 122.820 -0.116 0.000 1.930 191 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 191 A C 2.140 179.593 177.584 -0.218 0.000 1.175 191 A CA 1.726 53.682 52.037 -0.134 0.000 0.627 191 A CB -0.402 18.527 19.000 -0.118 0.000 0.815 191 A HN 0.459 nan 8.150 nan 0.000 0.443 192 A N -1.702 120.856 122.820 -0.437 0.000 1.956 192 A HA 0.405 4.724 4.320 -0.002 0.000 0.212 192 A C 1.395 178.604 177.584 -0.625 0.000 1.188 192 A CA 0.868 52.490 52.037 -0.691 0.000 0.675 192 A CB -0.165 18.126 19.000 -1.181 0.000 0.845 192 A HN 0.517 nan 8.150 nan 0.000 0.455 193 F N -1.550 118.409 119.950 0.014 0.000 2.746 193 F HA 0.307 4.834 4.527 0.000 0.000 0.320 193 F C 1.176 176.988 175.800 0.020 0.000 1.097 193 F CA 0.257 58.269 58.000 0.019 0.000 1.195 193 F CB 0.227 39.240 39.000 0.022 0.000 1.056 193 F HN -0.018 nan 8.300 nan 0.000 0.562 194 S N 1.481 117.237 115.700 0.094 0.000 3.419 194 S HA -0.275 4.193 4.470 -0.002 0.000 0.350 194 S C -0.229 174.433 174.600 0.102 0.000 1.128 194 S CA 0.897 59.141 58.200 0.073 0.000 0.999 194 S CB -1.416 61.819 63.200 0.058 0.000 0.923 194 S HN 0.567 nan 8.310 nan 0.000 0.522 195 N N 1.127 119.920 118.700 0.155 0.000 2.519 195 N HA 0.312 5.051 4.740 -0.002 0.000 0.286 195 N C -0.334 175.269 175.510 0.154 0.000 1.079 195 N CA -0.570 52.566 53.050 0.143 0.000 0.878 195 N CB 1.321 39.898 38.487 0.151 0.000 1.375 195 N HN 0.148 nan 8.380 nan 0.000 0.514 196 D N 2.913 123.374 120.400 0.101 0.000 2.319 196 D HA 0.005 4.644 4.640 -0.002 0.000 0.230 196 D C 0.374 176.728 176.300 0.090 0.000 1.094 196 D CA -0.106 53.947 54.000 0.089 0.000 0.856 196 D CB -0.177 40.656 40.800 0.056 0.000 0.915 196 D HN 0.484 nan 8.370 nan 0.000 0.517 197 M N 1.744 121.405 119.600 0.101 0.000 2.217 197 M HA 0.189 4.668 4.480 -0.002 0.000 0.352 197 M C -0.624 175.753 176.300 0.129 0.000 1.376 197 M CA -0.259 55.101 55.300 0.101 0.000 1.107 197 M CB 0.810 33.464 32.600 0.091 0.000 1.723 197 M HN -0.015 nan 8.290 nan 0.000 0.461 198 V N 3.688 123.676 119.914 0.124 0.000 3.040 198 V HA 0.805 4.924 4.120 -0.002 0.000 0.312 198 V C -1.373 174.834 176.094 0.189 0.000 1.115 198 V CA -0.802 61.567 62.300 0.115 0.000 0.998 198 V CB 1.598 33.441 31.823 0.034 0.000 1.042 198 V HN 0.924 nan 8.190 nan 0.000 0.433 199 Y N 1.005 121.318 120.300 0.021 0.000 2.669 199 Y HA 0.877 5.426 4.550 -0.001 0.000 0.335 199 Y C -0.687 175.226 175.900 0.020 0.000 1.116 199 Y CA -1.796 56.316 58.100 0.020 0.000 1.081 199 Y CB 2.126 40.598 38.460 0.020 0.000 1.297 199 Y HN 0.861 nan 8.280 nan 0.000 0.484 200 M N 1.371 121.054 119.600 0.139 0.000 2.464 200 M HA 0.498 4.977 4.480 -0.002 0.000 0.308 200 M C -1.796 174.571 176.300 0.111 0.000 1.127 200 M CA -0.258 55.061 55.300 0.033 0.000 0.913 200 M CB 2.342 34.956 32.600 0.024 0.000 1.689 200 M HN 0.959 nan 8.290 nan 0.000 0.445 201 E N 1.877 122.108 120.200 0.052 0.000 2.340 201 E HA 0.289 4.637 4.350 -0.002 0.000 0.273 201 E C -1.597 175.031 176.600 0.046 0.000 0.891 201 E CA -1.010 55.440 56.400 0.083 0.000 0.757 201 E CB 2.526 32.296 29.700 0.116 0.000 1.231 201 E HN 0.466 nan 8.360 nan 0.000 0.439 202 K N 1.882 122.292 120.400 0.018 0.000 2.491 202 K HA -0.068 4.251 4.320 -0.002 0.000 0.279 202 K C -1.220 175.399 176.600 0.031 0.000 1.026 202 K CA 0.276 56.562 56.287 -0.001 0.000 1.070 202 K CB 0.034 32.496 32.500 -0.063 0.000 0.887 202 K HN 0.379 nan 8.250 nan 0.000 0.481 203 Y N 5.958 126.237 120.300 -0.036 0.000 2.436 203 Y HA 0.221 4.770 4.550 -0.001 0.000 0.343 203 Y C -0.705 175.177 175.900 -0.029 0.000 1.008 203 Y CA -0.455 57.634 58.100 -0.019 0.000 1.241 203 Y CB 0.349 38.816 38.460 0.012 0.000 1.153 203 Y HN 0.460 nan 8.280 nan 0.000 0.521 204 L N 7.207 128.072 121.223 -0.596 0.000 2.265 204 L HA 0.219 4.558 4.340 -0.002 0.000 0.288 204 L C 1.146 177.610 176.870 -0.676 0.000 1.058 204 L CA -0.426 54.118 54.840 -0.493 0.000 0.809 204 L CB 1.115 42.965 42.059 -0.348 0.000 1.179 204 L HN 0.685 nan 8.230 nan 0.000 0.429 205 E N 2.286 122.283 120.200 -0.338 0.000 2.046 205 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 205 E C 0.114 176.741 176.600 0.045 0.000 0.982 205 E CA 1.322 57.644 56.400 -0.129 0.000 0.800 205 E CB 0.122 29.836 29.700 0.024 0.000 0.756 205 E HN 0.650 nan 8.360 nan 0.000 0.449 206 N N 0.861 119.572 118.700 0.018 0.000 2.672 206 N HA 0.149 4.888 4.740 -0.002 0.000 0.295 206 N C -2.680 172.833 175.510 0.004 0.000 1.924 206 N CA -0.704 52.400 53.050 0.090 0.000 0.851 206 N CB 1.596 40.151 38.487 0.114 0.000 1.281 206 N HN 0.054 nan 8.380 nan 0.000 0.494 207 P HA 0.313 nan 4.420 nan 0.000 0.279 207 P C -0.493 176.827 177.300 0.034 0.000 1.276 207 P CA -0.423 62.672 63.100 -0.007 0.000 0.801 207 P CB 1.478 33.175 31.700 -0.005 0.000 1.127 208 R N -0.979 119.603 120.500 0.136 0.000 2.598 208 R HA 0.359 4.698 4.340 -0.002 0.000 0.279 208 R C 0.331 176.790 176.300 0.265 0.000 0.984 208 R CA -0.594 55.616 56.100 0.183 0.000 0.999 208 R CB 0.702 31.139 30.300 0.228 0.000 1.114 208 R HN 0.607 nan 8.270 nan 0.000 0.493 209 H N 1.966 121.104 119.070 0.114 0.000 2.685 209 H HA 0.298 4.853 4.556 -0.002 0.000 0.286 209 H C -1.217 174.207 175.328 0.160 0.000 1.102 209 H CA -0.564 55.564 56.048 0.133 0.000 1.254 209 H CB 0.597 30.409 29.762 0.083 0.000 1.397 209 H HN 0.119 nan 8.280 nan 0.000 0.473 210 V N 6.667 126.704 119.914 0.204 0.000 2.444 210 V HA 0.163 4.282 4.120 -0.002 0.000 0.294 210 V C -0.341 175.901 176.094 0.247 0.000 1.022 210 V CA -0.720 61.679 62.300 0.166 0.000 0.850 210 V CB 1.629 33.575 31.823 0.206 0.000 0.992 210 V HN 0.809 nan 8.190 nan 0.000 0.426 211 E N 5.556 125.822 120.200 0.110 0.000 2.256 211 E HA 0.651 5.000 4.350 -0.002 0.000 0.267 211 E C -1.466 175.245 176.600 0.186 0.000 0.892 211 E CA -0.971 55.537 56.400 0.179 0.000 0.775 211 E CB 2.628 32.331 29.700 0.005 0.000 1.207 211 E HN 0.371 nan 8.360 nan 0.000 0.420 212 I N 2.306 123.046 120.570 0.283 0.000 2.336 212 I HA 0.150 4.319 4.170 -0.002 0.000 0.292 212 I C -0.044 176.211 176.117 0.231 0.000 0.991 212 I CA -0.678 60.745 61.300 0.204 0.000 1.227 212 I CB 1.124 39.212 38.000 0.148 0.000 1.366 212 I HN 0.704 nan 8.210 nan 0.000 0.466 213 Q N 6.157 126.057 119.800 0.167 0.000 2.286 213 Q HA 0.473 4.812 4.340 -0.002 0.000 0.257 213 Q C -0.849 175.260 176.000 0.182 0.000 0.941 213 Q CA -0.243 55.657 55.803 0.162 0.000 0.912 213 Q CB 1.227 30.035 28.738 0.118 0.000 1.192 213 Q HN 0.539 nan 8.270 nan 0.000 0.410 214 V N 1.826 121.859 119.914 0.199 0.000 2.960 214 V HA 0.759 4.878 4.120 -0.002 0.000 0.315 214 V C -0.961 175.235 176.094 0.170 0.000 1.087 214 V CA -1.052 61.364 62.300 0.193 0.000 0.982 214 V CB 1.957 33.934 31.823 0.256 0.000 1.039 214 V HN 0.748 nan 8.190 nan 0.000 0.437 215 L N 2.287 123.599 121.223 0.148 0.000 2.408 215 L HA 0.930 5.268 4.340 -0.002 0.000 0.268 215 L C -0.218 176.742 176.870 0.150 0.000 0.986 215 L CA -0.656 54.267 54.840 0.140 0.000 0.820 215 L CB 2.118 44.221 42.059 0.073 0.000 1.303 215 L HN 1.078 nan 8.230 nan 0.000 0.411 216 A N 1.694 124.620 122.820 0.177 0.000 2.398 216 A HA 0.708 5.027 4.320 -0.002 0.000 0.301 216 A C -1.325 176.296 177.584 0.062 0.000 1.041 216 A CA -0.639 51.483 52.037 0.143 0.000 0.711 216 A CB 1.437 20.585 19.000 0.247 0.000 1.240 216 A HN 0.719 nan 8.150 nan 0.000 0.420 217 D N 0.871 121.292 120.400 0.034 0.000 2.564 217 D HA 0.510 5.149 4.640 -0.002 0.000 0.273 217 D C 1.027 177.326 176.300 -0.003 0.000 1.192 217 D CA 0.122 54.125 54.000 0.005 0.000 1.080 217 D CB 0.486 41.287 40.800 0.001 0.000 1.160 217 D HN 0.411 nan 8.370 nan 0.000 0.607 218 G N -1.692 107.100 108.800 -0.013 0.000 2.985 218 G HA2 -0.030 3.928 3.960 -0.002 0.000 0.209 218 G HA3 -0.030 3.928 3.960 -0.002 0.000 0.209 218 G C 0.703 175.599 174.900 -0.008 0.000 1.165 218 G CA 0.008 45.100 45.100 -0.015 0.000 0.776 218 G HN 0.291 nan 8.290 nan 0.000 0.541 219 Q N -0.613 119.185 119.800 -0.004 0.000 2.247 219 Q HA 0.366 4.704 4.340 -0.002 0.000 0.204 219 Q C 1.565 177.566 176.000 0.002 0.000 0.872 219 Q CA 0.545 56.347 55.803 -0.002 0.000 0.951 219 Q CB 0.839 29.575 28.738 -0.004 0.000 1.099 219 Q HN 0.370 nan 8.270 nan 0.000 0.501 220 G N 0.167 108.972 108.800 0.008 0.000 2.175 220 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.244 220 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.244 220 G C -0.210 174.700 174.900 0.018 0.000 0.982 220 G CA -0.334 44.773 45.100 0.013 0.000 0.641 220 G HN 0.272 nan 8.290 nan 0.000 0.527 221 N N 1.164 119.874 118.700 0.017 0.000 2.444 221 N HA 0.618 5.357 4.740 -0.002 0.000 0.271 221 N C -0.030 175.502 175.510 0.036 0.000 1.069 221 N CA 0.801 53.861 53.050 0.017 0.000 0.965 221 N CB 1.676 40.166 38.487 0.005 0.000 1.092 221 N HN 0.903 nan 8.380 nan 0.000 0.476 222 A N 2.686 125.530 122.820 0.041 0.000 2.402 222 A HA 0.652 4.971 4.320 -0.002 0.000 0.291 222 A C -0.269 177.348 177.584 0.054 0.000 1.051 222 A CA -0.777 51.301 52.037 0.068 0.000 0.716 222 A CB 0.662 19.716 19.000 0.090 0.000 1.223 222 A HN 0.702 nan 8.150 nan 0.000 0.425 223 I N -0.451 120.150 120.570 0.052 0.000 3.002 223 I HA 0.906 5.074 4.170 -0.002 0.000 0.310 223 I C -0.875 175.283 176.117 0.067 0.000 1.087 223 I CA -1.302 60.002 61.300 0.008 0.000 1.017 223 I CB 2.115 40.062 38.000 -0.089 0.000 1.226 223 I HN 0.699 nan 8.210 nan 0.000 0.443 224 Y N 2.271 122.545 120.300 -0.045 0.000 2.409 224 Y HA 0.796 5.345 4.550 -0.002 0.000 0.339 224 Y C -1.139 174.739 175.900 -0.037 0.000 1.033 224 Y CA -1.578 56.495 58.100 -0.045 0.000 1.094 224 Y CB 1.387 39.789 38.460 -0.096 0.000 1.210 224 Y HN 0.485 nan 8.280 nan 0.000 0.456 225 L N 4.593 125.848 121.223 0.054 0.000 2.892 225 L HA 0.679 5.018 4.340 -0.002 0.000 0.251 225 L C 0.564 177.468 176.870 0.057 0.000 1.339 225 L CA 0.185 55.017 54.840 -0.013 0.000 0.900 225 L CB -0.176 41.883 42.059 0.001 0.000 1.246 225 L HN 1.155 nan 8.230 nan 0.000 0.524 226 A N 0.654 123.555 122.820 0.136 0.000 6.082 226 A HA -0.142 4.177 4.320 -0.002 0.000 0.269 226 A C 0.251 177.882 177.584 0.078 0.000 2.078 226 A CA 1.158 53.267 52.037 0.121 0.000 0.711 226 A CB -0.609 18.424 19.000 0.055 0.000 1.114 226 A HN 0.589 nan 8.150 nan 0.000 0.371 227 E N 0.542 120.763 120.200 0.034 0.000 2.359 227 E HA 0.789 5.137 4.350 -0.002 0.000 0.266 227 E C -0.683 175.922 176.600 0.008 0.000 0.920 227 E CA -0.895 55.520 56.400 0.025 0.000 0.788 227 E CB 1.348 31.052 29.700 0.006 0.000 1.279 227 E HN 0.759 nan 8.360 nan 0.000 0.438 228 R N 0.619 121.126 120.500 0.013 0.000 2.621 228 R HA 0.338 4.677 4.340 -0.002 0.000 0.292 228 R C -1.010 175.285 176.300 -0.008 0.000 0.969 228 R CA -0.860 55.236 56.100 -0.006 0.000 0.887 228 R CB 1.535 31.833 30.300 -0.004 0.000 1.180 228 R HN 0.508 nan 8.270 nan 0.000 0.450 229 D N 1.866 122.269 120.400 0.005 0.000 2.274 229 D HA 0.176 4.815 4.640 -0.002 0.000 0.239 229 D C -0.319 176.012 176.300 0.052 0.000 1.104 229 D CA -0.350 53.668 54.000 0.030 0.000 0.840 229 D CB 1.168 41.995 40.800 0.045 0.000 1.100 229 D HN 0.550 nan 8.370 nan 0.000 0.477 230 C N 2.721 122.050 119.300 0.048 0.000 2.849 230 C HA 0.182 4.641 4.460 -0.002 0.000 0.271 230 C C 1.987 177.093 174.990 0.193 0.000 1.519 230 C CA -0.438 58.638 59.018 0.096 0.000 1.783 230 C CB -1.094 26.666 27.740 0.033 0.000 2.869 230 C HN 0.547 nan 8.230 nan 0.000 0.527 231 S N 1.171 116.976 115.700 0.175 0.000 2.402 231 S HA -0.092 4.376 4.470 -0.002 0.000 0.229 231 S C 0.983 175.658 174.600 0.125 0.000 1.021 231 S CA 0.848 59.142 58.200 0.157 0.000 0.974 231 S CB -0.229 63.052 63.200 0.134 0.000 0.800 231 S HN 0.634 nan 8.310 nan 0.000 0.484 232 M N 3.291 122.976 119.600 0.142 0.000 2.685 232 M HA 0.146 4.625 4.480 -0.002 0.000 0.316 232 M C -0.412 175.934 176.300 0.076 0.000 1.523 232 M CA -0.113 55.265 55.300 0.130 0.000 1.472 232 M CB -0.889 31.794 32.600 0.138 0.000 1.525 232 M HN 0.256 nan 8.290 nan 0.000 0.471 233 Q N 2.287 122.115 119.800 0.046 0.000 2.553 233 Q HA 0.722 5.060 4.340 -0.002 0.000 0.293 233 Q C -1.238 174.728 176.000 -0.057 0.000 1.038 233 Q CA -1.027 54.775 55.803 -0.001 0.000 0.777 233 Q CB 1.477 30.216 28.738 0.002 0.000 1.487 233 Q HN 0.553 nan 8.270 nan 0.000 0.426 234 R N 0.575 121.016 120.500 -0.099 0.000 2.515 234 R HA 0.463 4.802 4.340 -0.002 0.000 0.291 234 R C -0.937 175.262 176.300 -0.168 0.000 1.046 234 R CA -0.479 55.521 56.100 -0.167 0.000 0.914 234 R CB 0.862 31.007 30.300 -0.259 0.000 1.191 234 R HN 0.841 nan 8.270 nan 0.000 0.435 235 R N 4.031 124.408 120.500 -0.206 0.000 3.333 235 R HA -0.185 4.153 4.340 -0.002 0.000 0.256 235 R C -0.659 175.586 176.300 -0.091 0.000 1.010 235 R CA 1.175 57.164 56.100 -0.186 0.000 0.680 235 R CB -1.732 28.514 30.300 -0.090 0.000 1.102 235 R HN 0.928 nan 8.270 nan 0.000 0.440 236 H N -3.214 115.841 119.070 -0.026 0.000 2.862 236 H HA -0.176 4.378 4.556 -0.003 0.000 0.290 236 H C -0.221 175.096 175.328 -0.019 0.000 1.211 236 H CA 1.428 57.461 56.048 -0.026 0.000 1.140 236 H CB -1.047 28.703 29.762 -0.019 0.000 1.341 236 H HN 0.529 nan 8.280 nan 0.000 0.392 237 Q N 0.978 120.796 119.800 0.030 0.000 2.320 237 Q HA 0.353 4.691 4.340 -0.002 0.000 0.268 237 Q C -0.436 175.571 176.000 0.011 0.000 1.023 237 Q CA -0.584 55.231 55.803 0.021 0.000 0.744 237 Q CB 1.250 29.992 28.738 0.007 0.000 1.246 237 Q HN 0.178 nan 8.270 nan 0.000 0.462 238 K N 1.304 121.722 120.400 0.030 0.000 2.469 238 K HA 0.066 4.385 4.320 -0.002 0.000 0.274 238 K C 0.059 176.673 176.600 0.023 0.000 0.983 238 K CA 0.052 56.362 56.287 0.040 0.000 0.974 238 K CB 0.852 33.383 32.500 0.050 0.000 0.913 238 K HN 0.396 nan 8.250 nan 0.000 0.493 239 V N 1.539 121.470 119.914 0.029 0.000 3.058 239 V HA 0.041 4.159 4.120 -0.002 0.000 0.233 239 V C -0.053 176.055 176.094 0.024 0.000 1.255 239 V CA 0.092 62.406 62.300 0.023 0.000 1.267 239 V CB 1.128 32.959 31.823 0.013 0.000 1.049 239 V HN 0.444 nan 8.190 nan 0.000 0.486 240 V N 1.198 121.131 119.914 0.031 0.000 2.656 240 V HA 0.631 4.749 4.120 -0.002 0.000 0.307 240 V C -1.098 175.047 176.094 0.085 0.000 1.051 240 V CA -0.522 61.804 62.300 0.043 0.000 0.893 240 V CB 1.963 33.784 31.823 -0.003 0.000 0.999 240 V HN 0.469 nan 8.190 nan 0.000 0.426 241 E N 2.469 122.720 120.200 0.085 0.000 2.312 241 E HA 0.733 5.082 4.350 -0.002 0.000 0.267 241 E C -1.017 175.644 176.600 0.102 0.000 0.894 241 E CA -0.818 55.632 56.400 0.083 0.000 0.773 241 E CB 2.514 32.237 29.700 0.039 0.000 1.241 241 E HN 0.873 nan 8.360 nan 0.000 0.432 242 E N 0.200 120.452 120.200 0.088 0.000 2.390 242 E HA 0.843 5.192 4.350 -0.002 0.000 0.277 242 E C -1.588 174.979 176.600 -0.055 0.000 0.939 242 E CA -1.468 54.970 56.400 0.063 0.000 0.769 242 E CB 1.888 31.710 29.700 0.204 0.000 1.251 242 E HN 0.436 nan 8.360 nan 0.000 0.450 243 A N 2.198 124.884 122.820 -0.223 0.000 2.455 243 A HA 0.679 4.998 4.320 -0.002 0.000 0.300 243 A C -2.756 174.475 177.584 -0.587 0.000 1.040 243 A CA -1.558 50.321 52.037 -0.265 0.000 0.697 243 A CB 1.588 20.518 19.000 -0.116 0.000 1.265 243 A HN 0.537 nan 8.150 nan 0.000 0.407 244 P HA 0.406 nan 4.420 nan 0.000 0.277 244 P C -0.068 177.179 177.300 -0.088 0.000 1.276 244 P CA -0.136 62.874 63.100 -0.151 0.000 0.788 244 P CB 0.740 32.408 31.700 -0.054 0.000 1.114 245 A N 0.717 123.513 122.820 -0.041 0.000 2.362 245 A HA 0.449 4.768 4.320 -0.002 0.000 0.276 245 A C -2.151 175.420 177.584 -0.021 0.000 1.153 245 A CA -1.488 50.532 52.037 -0.030 0.000 0.813 245 A CB -1.309 17.639 19.000 -0.086 0.000 1.081 245 A HN 0.348 nan 8.150 nan 0.000 0.507 246 P HA 0.233 nan 4.420 nan 0.000 0.262 246 P C 1.166 178.429 177.300 -0.061 0.000 1.182 246 P CA 1.862 64.940 63.100 -0.038 0.000 0.761 246 P CB 0.723 32.371 31.700 -0.088 0.000 0.795 247 G N 2.848 111.615 108.800 -0.056 0.000 2.268 247 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.240 247 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.240 247 G C 0.163 175.039 174.900 -0.040 0.000 1.010 247 G CA -0.451 44.629 45.100 -0.035 0.000 0.618 247 G HN 0.482 nan 8.290 nan 0.000 0.516 248 I N 3.601 124.121 120.570 -0.084 0.000 2.505 248 I HA 0.283 4.451 4.170 -0.002 0.000 0.287 248 I C 1.457 177.562 176.117 -0.019 0.000 1.104 248 I CA 0.344 61.594 61.300 -0.084 0.000 1.387 248 I CB -0.210 37.716 38.000 -0.124 0.000 1.404 248 I HN 0.388 nan 8.210 nan 0.000 0.528 249 T N 4.830 119.388 114.554 0.006 0.000 2.882 249 T HA 0.294 4.642 4.350 -0.002 0.000 0.287 249 T C -1.702 173.016 174.700 0.030 0.000 1.014 249 T CA -1.603 60.507 62.100 0.017 0.000 1.049 249 T CB 1.081 69.961 68.868 0.020 0.000 1.001 249 T HN 0.307 nan 8.240 nan 0.000 0.525 250 P HA -0.102 nan 4.420 nan 0.000 0.217 250 P C 1.121 178.454 177.300 0.055 0.000 1.148 250 P CA 1.063 64.193 63.100 0.050 0.000 0.828 250 P CB 0.040 31.769 31.700 0.048 0.000 0.783 251 E N -0.680 119.548 120.200 0.046 0.000 2.072 251 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 251 E C 2.047 178.689 176.600 0.070 0.000 0.985 251 E CA 0.893 57.324 56.400 0.051 0.000 0.801 251 E CB -1.034 28.685 29.700 0.032 0.000 0.750 251 E HN 0.208 nan 8.360 nan 0.000 0.452 252 L N 0.392 121.658 121.223 0.070 0.000 2.056 252 L HA -0.140 4.198 4.340 -0.002 0.000 0.207 252 L C 2.703 179.620 176.870 0.079 0.000 1.078 252 L CA 1.203 56.118 54.840 0.125 0.000 0.749 252 L CB -0.262 41.902 42.059 0.175 0.000 0.901 252 L HN 0.094 nan 8.230 nan 0.000 0.433 253 R N 0.252 120.769 120.500 0.029 0.000 2.083 253 R HA -0.251 4.087 4.340 -0.002 0.000 0.237 253 R C 2.435 178.666 176.300 -0.115 0.000 1.137 253 R CA 1.916 57.993 56.100 -0.037 0.000 0.951 253 R CB -0.188 30.138 30.300 0.043 0.000 0.851 253 R HN 0.156 nan 8.270 nan 0.000 0.434 254 R N -0.823 119.669 120.500 -0.013 0.000 2.080 254 R HA -0.235 4.104 4.340 -0.002 0.000 0.236 254 R C 2.261 178.455 176.300 -0.178 0.000 1.137 254 R CA 2.147 58.225 56.100 -0.037 0.000 0.943 254 R CB -0.650 29.686 30.300 0.059 0.000 0.846 254 R HN 0.373 nan 8.270 nan 0.000 0.431 255 Y N 0.228 120.412 120.300 -0.194 0.000 2.097 255 Y HA -0.262 4.286 4.550 -0.002 0.000 0.282 255 Y C 1.991 177.687 175.900 -0.340 0.000 1.152 255 Y CA 2.045 60.024 58.100 -0.203 0.000 1.136 255 Y CB -0.214 38.179 38.460 -0.111 0.000 0.975 255 Y HN 0.162 nan 8.280 nan 0.000 0.498 256 I N 0.253 120.608 120.570 -0.359 0.000 2.480 256 I HA 0.042 4.211 4.170 -0.002 0.000 0.251 256 I C 2.430 178.087 176.117 -0.766 0.000 1.124 256 I CA 1.499 62.392 61.300 -0.679 0.000 1.444 256 I CB -0.892 36.381 38.000 -1.212 0.000 1.098 256 I HN 0.292 nan 8.210 nan 0.000 0.428 257 G N -0.283 107.981 108.800 -0.892 0.000 2.421 257 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.216 257 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.216 257 G C 1.558 175.703 174.900 -1.259 0.000 1.171 257 G CA 0.758 45.028 45.100 -1.384 0.000 0.775 257 G HN 0.454 nan 8.290 nan 0.000 0.543 258 E N -0.058 119.555 120.200 -0.979 0.000 2.153 258 E HA -0.088 4.260 4.350 -0.002 0.000 0.194 258 E C 2.730 179.092 176.600 -0.396 0.000 0.988 258 E CA 0.543 56.666 56.400 -0.463 0.000 0.811 258 E CB -0.052 29.468 29.700 -0.300 0.000 0.746 258 E HN 0.319 nan 8.360 nan 0.000 0.466 259 R N -0.264 119.937 120.500 -0.498 0.000 2.115 259 R HA -0.047 4.291 4.340 -0.002 0.000 0.226 259 R C 2.365 178.397 176.300 -0.446 0.000 1.100 259 R CA 1.034 56.875 56.100 -0.431 0.000 0.980 259 R CB -0.155 29.860 30.300 -0.474 0.000 0.875 259 R HN 0.224 nan 8.270 nan 0.000 0.445 260 C N -0.321 118.621 119.300 -0.597 0.000 2.446 260 C HA 0.022 4.481 4.460 -0.002 0.000 0.277 260 C C 2.839 177.459 174.990 -0.616 0.000 1.275 260 C CA 0.721 59.158 59.018 -0.968 0.000 1.727 260 C CB -0.805 26.278 27.740 -1.095 0.000 2.010 260 C HN 0.586 nan 8.230 nan 0.000 0.486 261 A N 0.423 123.054 122.820 -0.315 0.000 1.902 261 A HA -0.193 4.125 4.320 -0.002 0.000 0.217 261 A C 2.282 179.818 177.584 -0.079 0.000 1.181 261 A CA 1.749 53.731 52.037 -0.091 0.000 0.623 261 A CB -0.549 18.477 19.000 0.044 0.000 0.818 261 A HN 0.554 nan 8.150 nan 0.000 0.443 262 K N 0.140 120.460 120.400 -0.134 0.000 2.057 262 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 262 K C 2.170 178.722 176.600 -0.080 0.000 1.049 262 K CA 1.473 57.699 56.287 -0.102 0.000 0.931 262 K CB -0.493 31.926 32.500 -0.136 0.000 0.714 262 K HN 0.364 nan 8.250 nan 0.000 0.440 263 A N 0.950 123.694 122.820 -0.126 0.000 1.908 263 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 263 A C 2.664 180.284 177.584 0.059 0.000 1.181 263 A CA 1.814 53.820 52.037 -0.052 0.000 0.627 263 A CB -1.070 17.883 19.000 -0.079 0.000 0.818 263 A HN 0.531 nan 8.150 nan 0.000 0.445 264 C N -1.243 118.117 119.300 0.100 0.000 2.413 264 C HA -0.097 4.362 4.460 -0.002 0.000 0.276 264 C C 2.728 177.804 174.990 0.143 0.000 1.236 264 C CA 1.138 60.264 59.018 0.180 0.000 1.735 264 C CB -1.375 26.485 27.740 0.199 0.000 2.031 264 C HN 0.471 nan 8.230 nan 0.000 0.474 265 V N 1.224 121.183 119.914 0.076 0.000 2.343 265 V HA -0.200 3.919 4.120 -0.002 0.000 0.247 265 V C 2.075 178.193 176.094 0.041 0.000 1.051 265 V CA 2.317 64.648 62.300 0.052 0.000 1.036 265 V CB -0.744 31.093 31.823 0.022 0.000 0.654 265 V HN 0.455 nan 8.190 nan 0.000 0.451 266 D N 0.389 120.805 120.400 0.027 0.000 2.144 266 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 266 D C 1.875 178.193 176.300 0.031 0.000 0.984 266 D CA 1.757 55.767 54.000 0.016 0.000 0.834 266 D CB -0.213 40.585 40.800 -0.004 0.000 0.955 266 D HN 0.661 nan 8.370 nan 0.000 0.465 267 I N -3.640 116.965 120.570 0.058 0.000 3.793 267 I HA 0.301 4.470 4.170 -0.002 0.000 0.315 267 I C 0.996 177.166 176.117 0.088 0.000 1.275 267 I CA 0.396 61.739 61.300 0.072 0.000 1.214 267 I CB -0.123 37.931 38.000 0.090 0.000 1.018 267 I HN -0.019 nan 8.210 nan 0.000 0.439 268 G N 1.873 110.727 108.800 0.089 0.000 2.314 268 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.292 268 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.292 268 G C -0.114 174.843 174.900 0.094 0.000 1.059 268 G CA 0.284 45.427 45.100 0.073 0.000 0.982 268 G HN 0.680 nan 8.290 nan 0.000 0.505 269 Y N 0.288 120.607 120.300 0.031 0.000 2.397 269 Y HA 0.546 5.094 4.550 -0.002 0.000 0.335 269 Y C 0.888 176.808 175.900 0.033 0.000 1.213 269 Y CA -0.031 58.090 58.100 0.036 0.000 1.391 269 Y CB 0.639 39.138 38.460 0.064 0.000 1.293 269 Y HN 0.447 nan 8.280 nan 0.000 0.557 270 R N 3.396 123.487 120.500 -0.682 0.000 2.621 270 R HA 0.555 4.893 4.340 -0.002 0.000 0.284 270 R C -0.408 175.606 176.300 -0.477 0.000 0.998 270 R CA 0.184 56.056 56.100 -0.379 0.000 0.895 270 R CB 1.436 31.597 30.300 -0.231 0.000 1.195 270 R HN 1.032 nan 8.270 nan 0.000 0.450 271 G N 1.632 110.342 108.800 -0.151 0.000 2.587 271 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.212 271 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.212 271 G C -0.882 174.091 174.900 0.122 0.000 1.327 271 G CA -0.392 44.671 45.100 -0.063 0.000 0.898 271 G HN 0.866 nan 8.290 nan 0.000 0.551 272 A N -0.411 122.475 122.820 0.110 0.000 2.371 272 A HA 0.889 5.207 4.320 -0.002 0.000 0.257 272 A C 0.892 178.658 177.584 0.303 0.000 1.089 272 A CA 1.245 53.386 52.037 0.174 0.000 0.794 272 A CB 0.830 19.879 19.000 0.082 0.000 1.029 272 A HN 2.562 nan 8.150 nan 0.000 0.488 273 G N -0.390 108.554 108.800 0.241 0.000 2.677 273 G HA2 0.596 4.555 3.960 -0.002 0.000 0.291 273 G HA3 0.596 4.555 3.960 -0.002 0.000 0.291 273 G C -1.129 173.792 174.900 0.034 0.000 1.435 273 G CA -0.370 44.786 45.100 0.094 0.000 0.826 273 G HN 0.803 nan 8.290 nan 0.000 0.491 274 T N 0.713 115.231 114.554 -0.060 0.000 2.879 274 T HA 0.481 4.830 4.350 -0.002 0.000 0.290 274 T C -1.273 173.376 174.700 -0.085 0.000 0.993 274 T CA -0.220 61.895 62.100 0.025 0.000 0.975 274 T CB 1.059 69.953 68.868 0.043 0.000 0.981 274 T HN 0.286 nan 8.240 nan 0.000 0.439 275 F N 2.461 122.431 119.950 0.033 0.000 2.371 275 F HA 0.324 4.850 4.527 -0.002 0.000 0.363 275 F C 1.117 176.879 175.800 -0.063 0.000 1.122 275 F CA -0.813 57.209 58.000 0.036 0.000 1.129 275 F CB 0.703 39.773 39.000 0.116 0.000 1.173 275 F HN 0.443 nan 8.300 nan 0.000 0.489 276 E N 3.773 123.903 120.200 -0.116 0.000 2.283 276 E HA 0.411 4.760 4.350 -0.002 0.000 0.278 276 E C -1.160 175.264 176.600 -0.293 0.000 1.027 276 E CA -0.307 56.032 56.400 -0.102 0.000 0.843 276 E CB 1.220 30.895 29.700 -0.041 0.000 1.062 276 E HN 0.353 nan 8.360 nan 0.000 0.401 277 F N 1.532 121.625 119.950 0.239 0.000 2.576 277 F HA 0.360 4.886 4.527 -0.002 0.000 0.313 277 F C -0.257 175.772 175.800 0.382 0.000 1.078 277 F CA -0.939 57.270 58.000 0.349 0.000 0.921 277 F CB 1.186 40.509 39.000 0.537 0.000 1.232 277 F HN 0.167 nan 8.300 nan 0.000 0.459 278 L N 3.031 124.581 121.223 0.546 0.000 2.276 278 L HA 0.354 4.693 4.340 -0.002 0.000 0.286 278 L C -0.976 176.192 176.870 0.496 0.000 1.061 278 L CA -0.427 54.671 54.840 0.431 0.000 0.807 278 L CB 0.938 43.152 42.059 0.258 0.000 1.177 278 L HN 0.517 nan 8.230 nan 0.000 0.429 279 F N 3.768 123.816 119.950 0.164 0.000 2.402 279 F HA 0.494 5.019 4.527 -0.002 0.000 0.355 279 F C -0.150 175.633 175.800 -0.028 0.000 1.123 279 F CA -0.185 57.769 58.000 -0.076 0.000 1.021 279 F CB 1.050 39.871 39.000 -0.299 0.000 1.160 279 F HN 0.472 nan 8.300 nan 0.000 0.451 280 E N 4.606 124.504 120.200 -0.502 0.000 2.343 280 E HA 0.231 4.580 4.350 -0.002 0.000 0.278 280 E C -0.762 175.571 176.600 -0.445 0.000 0.910 280 E CA -0.697 55.496 56.400 -0.346 0.000 0.757 280 E CB 1.152 30.803 29.700 -0.082 0.000 1.218 280 E HN 0.705 nan 8.360 nan 0.000 0.435 281 N N 2.373 120.857 118.700 -0.360 0.000 2.716 281 N HA -0.251 4.488 4.740 -0.002 0.000 0.250 281 N C 0.518 175.798 175.510 -0.384 0.000 1.033 281 N CA 1.418 54.304 53.050 -0.274 0.000 0.727 281 N CB -1.096 37.310 38.487 -0.136 0.000 0.950 281 N HN 0.973 nan 8.380 nan 0.000 0.541 282 G N -1.029 107.368 108.800 -0.670 0.000 2.175 282 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.265 282 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.265 282 G C -0.163 174.376 174.900 -0.601 0.000 0.979 282 G CA 0.859 45.622 45.100 -0.562 0.000 0.663 282 G HN 0.529 nan 8.290 nan 0.000 0.533 283 E N -0.751 118.961 120.200 -0.814 0.000 2.195 283 E HA 0.628 4.977 4.350 -0.002 0.000 0.271 283 E C -0.624 175.555 176.600 -0.702 0.000 0.923 283 E CA -0.764 55.275 56.400 -0.601 0.000 0.790 283 E CB 1.275 30.673 29.700 -0.503 0.000 1.155 283 E HN 0.137 nan 8.360 nan 0.000 0.402 284 F N 1.410 121.149 119.950 -0.351 0.000 2.404 284 F HA 0.334 4.859 4.527 -0.002 0.000 0.339 284 F C -0.294 175.322 175.800 -0.306 0.000 1.105 284 F CA -0.517 57.386 58.000 -0.161 0.000 1.087 284 F CB 0.868 39.700 39.000 -0.280 0.000 1.143 284 F HN 0.305 nan 8.300 nan 0.000 0.491 285 Y N 3.177 123.858 120.300 0.636 0.000 2.322 285 Y HA 0.259 4.808 4.550 -0.002 0.000 0.324 285 Y C -0.489 175.772 175.900 0.603 0.000 1.027 285 Y CA -1.270 57.145 58.100 0.525 0.000 1.179 285 Y CB 1.157 39.781 38.460 0.273 0.000 1.136 285 Y HN 0.480 nan 8.280 nan 0.000 0.449 286 F N 5.486 125.727 119.950 0.485 0.000 2.538 286 F HA 0.230 4.756 4.527 -0.001 0.000 0.371 286 F C 0.826 176.659 175.800 0.054 0.000 1.087 286 F CA 0.022 58.002 58.000 -0.033 0.000 1.250 286 F CB 0.639 39.584 39.000 -0.091 0.000 1.110 286 F HN 0.568 nan 8.300 nan 0.000 0.570 287 I N 1.063 121.163 120.570 -0.783 0.000 3.443 287 I HA 0.349 4.518 4.170 -0.002 0.000 0.277 287 I C -0.462 175.128 176.117 -0.878 0.000 1.169 287 I CA -0.016 60.960 61.300 -0.539 0.000 1.419 287 I CB 0.016 37.898 38.000 -0.197 0.000 1.331 287 I HN 0.574 nan 8.210 nan 0.000 0.458 288 E N 1.213 120.649 120.200 -1.274 0.000 2.416 288 E HA 0.443 4.792 4.350 -0.002 0.000 0.280 288 E C -1.490 174.787 176.600 -0.538 0.000 1.055 288 E CA -0.934 55.004 56.400 -0.770 0.000 0.825 288 E CB 2.069 31.591 29.700 -0.297 0.000 1.312 288 E HN 0.137 nan 8.360 nan 0.000 0.452 289 M N 2.051 121.573 119.600 -0.130 0.000 2.321 289 M HA 0.406 4.884 4.480 -0.002 0.000 0.315 289 M C -1.713 174.511 176.300 -0.127 0.000 1.052 289 M CA -0.758 54.451 55.300 -0.152 0.000 0.936 289 M CB 1.675 34.126 32.600 -0.250 0.000 1.639 289 M HN 0.488 nan 8.290 nan 0.000 0.433 290 N N 2.653 121.281 118.700 -0.121 0.000 2.419 290 N HA 0.255 4.993 4.740 -0.002 0.000 0.277 290 N C 0.446 175.956 175.510 -0.000 0.000 1.006 290 N CA -0.093 52.937 53.050 -0.033 0.000 0.923 290 N CB 1.694 40.181 38.487 -0.000 0.000 1.140 290 N HN 0.675 nan 8.380 nan 0.000 0.488 291 T N -1.658 112.950 114.554 0.091 0.000 3.086 291 T HA 0.074 4.423 4.350 -0.002 0.000 0.250 291 T C 0.799 175.626 174.700 0.212 0.000 1.074 291 T CA -0.078 62.158 62.100 0.226 0.000 0.988 291 T CB 0.240 69.264 68.868 0.260 0.000 0.988 291 T HN 0.539 nan 8.240 nan 0.000 0.530 292 R N 0.007 120.599 120.500 0.155 0.000 2.607 292 R HA 0.728 5.066 4.340 -0.002 0.000 0.261 292 R C -0.392 175.984 176.300 0.126 0.000 1.051 292 R CA -1.093 55.092 56.100 0.142 0.000 1.110 292 R CB 0.443 30.845 30.300 0.170 0.000 1.158 292 R HN 0.084 nan 8.270 nan 0.000 0.543 293 I N 0.861 121.500 120.570 0.115 0.000 2.696 293 I HA -0.023 4.146 4.170 -0.002 0.000 0.284 293 I C -0.143 176.086 176.117 0.188 0.000 1.129 293 I CA 0.514 61.869 61.300 0.092 0.000 1.410 293 I CB 0.838 38.829 38.000 -0.016 0.000 1.399 293 I HN 0.546 nan 8.210 nan 0.000 0.579 294 Q N 4.102 124.013 119.800 0.186 0.000 2.306 294 Q HA 0.322 4.661 4.340 -0.002 0.000 0.269 294 Q C 1.014 177.132 176.000 0.197 0.000 1.053 294 Q CA -0.917 54.975 55.803 0.149 0.000 0.879 294 Q CB 1.781 30.555 28.738 0.061 0.000 1.344 294 Q HN 0.541 nan 8.270 nan 0.000 0.464 295 V N 1.181 120.955 119.914 -0.233 0.000 2.250 295 V HA -0.300 3.819 4.120 -0.002 0.000 0.250 295 V C 1.882 177.965 176.094 -0.019 0.000 1.060 295 V CA 2.446 64.585 62.300 -0.270 0.000 1.030 295 V CB -0.620 30.936 31.823 -0.446 0.000 0.643 295 V HN 0.857 nan 8.190 nan 0.000 0.445 296 E N 0.971 121.156 120.200 -0.026 0.000 2.463 296 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 296 E C 1.757 178.343 176.600 -0.024 0.000 1.083 296 E CA 0.577 56.956 56.400 -0.035 0.000 0.872 296 E CB -0.867 28.822 29.700 -0.018 0.000 0.966 296 E HN 0.927 nan 8.360 nan 0.000 0.491 297 H N 1.109 120.193 119.070 0.025 0.000 2.426 297 H HA 0.011 4.565 4.556 -0.002 0.000 0.298 297 H C -0.971 174.375 175.328 0.029 0.000 1.107 297 H CA 1.073 57.143 56.048 0.037 0.000 1.298 297 H CB -1.627 28.171 29.762 0.060 0.000 1.377 297 H HN 0.160 nan 8.280 nan 0.000 0.519 298 P HA -0.143 nan 4.420 nan 0.000 0.218 298 P C 2.271 179.518 177.300 -0.088 0.000 1.148 298 P CA 1.893 64.823 63.100 -0.284 0.000 0.822 298 P CB -0.262 31.255 31.700 -0.305 0.000 0.784 299 V N -3.853 116.028 119.914 -0.056 0.000 2.515 299 V HA -0.192 3.927 4.120 -0.002 0.000 0.250 299 V C 1.915 178.007 176.094 -0.002 0.000 1.058 299 V CA 2.421 64.715 62.300 -0.011 0.000 1.064 299 V CB -2.174 29.644 31.823 -0.008 0.000 0.675 299 V HN 0.048 nan 8.190 nan 0.000 0.461 300 T N 0.618 115.177 114.554 0.008 0.000 2.777 300 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 300 T C 1.803 176.516 174.700 0.021 0.000 1.040 300 T CA 1.980 64.094 62.100 0.023 0.000 1.141 300 T CB -0.327 68.573 68.868 0.054 0.000 0.868 300 T HN 0.706 nan 8.240 nan 0.000 0.444 301 E N 0.858 121.075 120.200 0.028 0.000 2.118 301 E HA -0.106 4.243 4.350 -0.002 0.000 0.195 301 E C 2.225 178.806 176.600 -0.031 0.000 0.992 301 E CA 0.960 57.369 56.400 0.016 0.000 0.804 301 E CB -0.164 29.559 29.700 0.039 0.000 0.741 301 E HN 0.389 nan 8.360 nan 0.000 0.458 302 M N 0.429 120.005 119.600 -0.040 0.000 2.175 302 M HA -0.081 4.398 4.480 -0.002 0.000 0.264 302 M C 2.555 178.767 176.300 -0.146 0.000 1.063 302 M CA 1.231 56.460 55.300 -0.119 0.000 1.119 302 M CB -0.815 31.779 32.600 -0.010 0.000 1.377 302 M HN 0.215 nan 8.290 nan 0.000 0.415 303 I N -2.331 118.242 120.570 0.005 0.000 3.578 303 I HA 0.027 4.196 4.170 -0.002 0.000 0.295 303 I C 1.588 177.721 176.117 0.028 0.000 1.280 303 I CA 1.030 62.374 61.300 0.073 0.000 1.347 303 I CB -0.472 37.574 38.000 0.078 0.000 1.051 303 I HN 0.208 nan 8.210 nan 0.000 0.460 304 T N -3.905 110.643 114.554 -0.010 0.000 2.958 304 T HA 0.459 4.808 4.350 -0.002 0.000 0.256 304 T C 1.611 176.296 174.700 -0.026 0.000 0.983 304 T CA 0.461 62.553 62.100 -0.014 0.000 0.924 304 T CB 0.607 69.460 68.868 -0.024 0.000 1.136 304 T HN 0.533 nan 8.240 nan 0.000 0.506 305 G N 1.259 110.033 108.800 -0.045 0.000 2.205 305 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.261 305 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.261 305 G C 0.091 174.976 174.900 -0.025 0.000 0.980 305 G CA 0.050 45.124 45.100 -0.044 0.000 0.632 305 G HN 0.753 nan 8.290 nan 0.000 0.533 306 V N 2.021 121.925 119.914 -0.017 0.000 2.432 306 V HA 0.364 4.483 4.120 -0.002 0.000 0.271 306 V C 0.298 176.402 176.094 0.016 0.000 1.046 306 V CA -0.488 61.809 62.300 -0.005 0.000 0.945 306 V CB 1.708 33.525 31.823 -0.011 0.000 0.992 306 V HN 0.346 nan 8.190 nan 0.000 0.471 307 D N 4.707 125.118 120.400 0.018 0.000 2.374 307 D HA 0.166 4.805 4.640 -0.002 0.000 0.240 307 D C 0.932 177.255 176.300 0.037 0.000 1.229 307 D CA -0.025 53.996 54.000 0.036 0.000 0.895 307 D CB 1.195 42.010 40.800 0.025 0.000 1.046 307 D HN 0.468 nan 8.370 nan 0.000 0.498 308 L N 4.044 125.304 121.223 0.061 0.000 2.156 308 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 308 L C 2.149 179.016 176.870 -0.005 0.000 1.095 308 L CA 0.440 55.301 54.840 0.035 0.000 0.770 308 L CB -0.060 42.035 42.059 0.059 0.000 0.914 308 L HN 0.527 nan 8.230 nan 0.000 0.439 309 I N -0.121 120.439 120.570 -0.018 0.000 2.286 309 I HA -0.206 3.962 4.170 -0.002 0.000 0.245 309 I C 2.335 178.462 176.117 0.018 0.000 1.104 309 I CA 1.328 62.620 61.300 -0.014 0.000 1.397 309 I CB -0.798 37.170 38.000 -0.052 0.000 1.072 309 I HN 0.249 nan 8.210 nan 0.000 0.417 310 K N 0.685 121.093 120.400 0.013 0.000 2.097 310 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 310 K C 2.017 178.621 176.600 0.005 0.000 1.049 310 K CA 1.021 57.315 56.287 0.011 0.000 0.933 310 K CB 0.016 32.522 32.500 0.010 0.000 0.717 310 K HN 0.211 nan 8.250 nan 0.000 0.442 311 E N 1.092 121.295 120.200 0.005 0.000 2.077 311 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 311 E C 2.044 178.639 176.600 -0.009 0.000 0.989 311 E CA 1.224 57.625 56.400 0.001 0.000 0.800 311 E CB -0.093 29.611 29.700 0.007 0.000 0.746 311 E HN 0.398 nan 8.360 nan 0.000 0.452 312 Q N 0.187 119.980 119.800 -0.012 0.000 2.077 312 Q HA -0.145 4.194 4.340 -0.002 0.000 0.206 312 Q C 2.496 178.459 176.000 -0.061 0.000 0.989 312 Q CA 1.271 57.045 55.803 -0.048 0.000 0.853 312 Q CB -0.240 28.465 28.738 -0.055 0.000 0.907 312 Q HN 0.271 nan 8.270 nan 0.000 0.418 313 L N -0.055 121.154 121.223 -0.024 0.000 2.093 313 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 313 L C 2.520 179.377 176.870 -0.022 0.000 1.085 313 L CA 1.085 55.914 54.840 -0.020 0.000 0.755 313 L CB -0.354 41.712 42.059 0.011 0.000 0.904 313 L HN 0.131 nan 8.230 nan 0.000 0.435 314 R N 0.248 120.738 120.500 -0.016 0.000 2.073 314 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 314 R C 2.338 178.625 176.300 -0.021 0.000 1.134 314 R CA 1.451 57.542 56.100 -0.015 0.000 0.952 314 R CB -0.492 29.803 30.300 -0.010 0.000 0.850 314 R HN 0.273 nan 8.270 nan 0.000 0.433 315 I N 0.792 121.346 120.570 -0.027 0.000 2.151 315 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 315 I C 2.597 178.688 176.117 -0.043 0.000 1.080 315 I CA 1.523 62.804 61.300 -0.033 0.000 1.339 315 I CB -0.422 37.556 38.000 -0.038 0.000 1.039 315 I HN 0.228 nan 8.210 nan 0.000 0.409 316 A N 0.448 123.234 122.820 -0.056 0.000 1.969 316 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 316 A C 2.413 179.976 177.584 -0.036 0.000 1.169 316 A CA 1.580 53.582 52.037 -0.059 0.000 0.635 316 A CB -0.664 18.284 19.000 -0.086 0.000 0.810 316 A HN 0.444 nan 8.150 nan 0.000 0.445 317 A N -1.829 120.975 122.820 -0.027 0.000 2.206 317 A HA 0.387 4.706 4.320 -0.002 0.000 0.211 317 A C 1.788 179.362 177.584 -0.017 0.000 1.158 317 A CA 1.305 53.331 52.037 -0.017 0.000 0.761 317 A CB -0.819 18.173 19.000 -0.012 0.000 0.801 317 A HN 1.869 nan 8.150 nan 0.000 0.473 318 G N -1.415 107.373 108.800 -0.020 0.000 2.131 318 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.223 318 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.223 318 G C -0.032 174.859 174.900 -0.015 0.000 0.990 318 G CA 0.190 45.279 45.100 -0.018 0.000 0.671 318 G HN 0.599 nan 8.290 nan 0.000 0.521 319 Q N 0.592 120.384 119.800 -0.014 0.000 2.259 319 Q HA 0.474 4.813 4.340 -0.002 0.000 0.246 319 Q C -2.159 173.834 176.000 -0.011 0.000 0.920 319 Q CA -1.705 54.092 55.803 -0.011 0.000 0.895 319 Q CB 1.575 30.307 28.738 -0.010 0.000 1.220 319 Q HN 0.268 nan 8.270 nan 0.000 0.439 320 P HA 0.089 nan 4.420 nan 0.000 0.276 320 P C -0.561 176.734 177.300 -0.008 0.000 1.252 320 P CA -0.416 62.678 63.100 -0.008 0.000 0.802 320 P CB 0.552 32.247 31.700 -0.008 0.000 1.035 321 L N 1.014 122.233 121.223 -0.007 0.000 2.601 321 L HA -0.061 4.278 4.340 -0.002 0.000 0.277 321 L C 1.841 178.702 176.870 -0.014 0.000 1.219 321 L CA 0.341 55.175 54.840 -0.009 0.000 0.915 321 L CB -0.187 41.866 42.059 -0.009 0.000 1.160 321 L HN 0.522 nan 8.230 nan 0.000 0.494 322 S N 4.301 119.993 115.700 -0.014 0.000 2.515 322 S HA 0.019 4.488 4.470 -0.002 0.000 0.231 322 S C 0.501 175.088 174.600 -0.022 0.000 0.987 322 S CA -0.006 58.185 58.200 -0.015 0.000 0.936 322 S CB -0.119 63.075 63.200 -0.011 0.000 0.766 322 S HN 0.536 nan 8.310 nan 0.000 0.528 323 I N -1.689 118.862 120.570 -0.032 0.000 2.785 323 I HA 0.664 4.832 4.170 -0.002 0.000 0.302 323 I C -0.944 175.137 176.117 -0.060 0.000 1.069 323 I CA -1.221 60.050 61.300 -0.048 0.000 1.045 323 I CB 1.939 39.901 38.000 -0.063 0.000 1.236 323 I HN -0.107 nan 8.210 nan 0.000 0.429 324 K N 2.267 122.624 120.400 -0.071 0.000 2.132 324 K HA 0.298 4.617 4.320 -0.002 0.000 0.241 324 K C 0.550 177.071 176.600 -0.132 0.000 1.000 324 K CA -0.580 55.659 56.287 -0.080 0.000 0.911 324 K CB 1.352 33.817 32.500 -0.059 0.000 1.093 324 K HN 0.547 nan 8.250 nan 0.000 0.460 325 Q N 1.437 121.154 119.800 -0.139 0.000 2.050 325 Q HA -0.185 4.153 4.340 -0.002 0.000 0.202 325 Q C 1.030 176.884 176.000 -0.244 0.000 0.980 325 Q CA 1.874 57.547 55.803 -0.217 0.000 0.840 325 Q CB 0.081 28.712 28.738 -0.177 0.000 0.898 325 Q HN 0.566 nan 8.270 nan 0.000 0.424 326 E N -0.207 119.898 120.200 -0.158 0.000 2.401 326 E HA -0.165 4.184 4.350 -0.002 0.000 0.199 326 E C 1.230 177.693 176.600 -0.228 0.000 1.023 326 E CA 0.790 57.111 56.400 -0.131 0.000 0.859 326 E CB 0.068 29.745 29.700 -0.037 0.000 0.780 326 E HN 0.542 nan 8.360 nan 0.000 0.523 327 E N 0.171 120.213 120.200 -0.264 0.000 2.447 327 E HA 0.024 4.373 4.350 -0.002 0.000 0.195 327 E C -0.108 176.186 176.600 -0.509 0.000 1.028 327 E CA -0.055 56.173 56.400 -0.286 0.000 0.876 327 E CB 0.799 30.425 29.700 -0.123 0.000 0.885 327 E HN -0.045 nan 8.360 nan 0.000 0.500 328 V N 3.246 122.832 119.914 -0.547 0.000 2.408 328 V HA 0.088 4.207 4.120 -0.002 0.000 0.267 328 V C -0.298 175.446 176.094 -0.583 0.000 1.047 328 V CA -0.131 61.897 62.300 -0.453 0.000 0.937 328 V CB 0.321 31.933 31.823 -0.352 0.000 0.999 328 V HN 0.208 nan 8.190 nan 0.000 0.472 329 H N 3.045 122.081 119.070 -0.056 0.000 2.689 329 H HA 0.364 4.918 4.556 -0.002 0.000 0.346 329 H C -0.617 174.703 175.328 -0.013 0.000 1.037 329 H CA -0.736 55.293 56.048 -0.030 0.000 1.234 329 H CB 2.128 31.881 29.762 -0.015 0.000 1.572 329 H HN 0.363 nan 8.280 nan 0.000 0.524 330 V N 4.295 124.277 119.914 0.113 0.000 2.421 330 V HA 0.072 4.191 4.120 -0.002 0.000 0.271 330 V C 0.829 176.983 176.094 0.099 0.000 1.031 330 V CA 0.320 62.669 62.300 0.081 0.000 1.032 330 V CB -0.131 31.728 31.823 0.060 0.000 1.009 330 V HN 0.541 nan 8.190 nan 0.000 0.477 331 R N 4.017 124.586 120.500 0.115 0.000 2.480 331 R HA 0.613 4.952 4.340 -0.002 0.000 0.306 331 R C 0.496 176.943 176.300 0.245 0.000 0.958 331 R CA 0.534 56.722 56.100 0.145 0.000 0.861 331 R CB 1.552 31.933 30.300 0.135 0.000 1.171 331 R HN 0.963 nan 8.270 nan 0.000 0.445 332 G N 2.225 111.127 108.800 0.171 0.000 2.598 332 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.244 332 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.244 332 G C -1.184 173.741 174.900 0.041 0.000 1.302 332 G CA 0.122 45.254 45.100 0.054 0.000 0.903 332 G HN 0.811 nan 8.290 nan 0.000 0.575 333 H N -0.762 118.137 119.070 -0.285 0.000 2.894 333 H HA 0.693 5.248 4.556 -0.002 0.000 0.367 333 H C -0.056 175.197 175.328 -0.126 0.000 1.144 333 H CA 0.350 56.310 56.048 -0.147 0.000 1.180 333 H CB 1.624 31.289 29.762 -0.162 0.000 1.758 333 H HN 1.362 nan 8.280 nan 0.000 0.541 334 A N 3.585 126.363 122.820 -0.070 0.000 2.393 334 A HA 0.675 4.993 4.320 -0.002 0.000 0.306 334 A C -1.439 176.204 177.584 0.098 0.000 1.050 334 A CA -0.587 51.504 52.037 0.090 0.000 0.724 334 A CB 1.349 20.424 19.000 0.126 0.000 1.248 334 A HN 0.426 nan 8.150 nan 0.000 0.424 335 V N 1.549 121.555 119.914 0.154 0.000 2.604 335 V HA 0.534 4.652 4.120 -0.002 0.000 0.305 335 V C -0.194 175.974 176.094 0.123 0.000 1.043 335 V CA -0.527 61.877 62.300 0.174 0.000 0.888 335 V CB 1.745 33.712 31.823 0.240 0.000 0.995 335 V HN 0.975 nan 8.190 nan 0.000 0.429 336 E N 2.646 122.906 120.200 0.101 0.000 2.176 336 E HA 0.484 4.832 4.350 -0.002 0.000 0.267 336 E C -1.546 175.096 176.600 0.070 0.000 0.893 336 E CA -0.456 55.987 56.400 0.072 0.000 0.761 336 E CB 1.563 31.281 29.700 0.030 0.000 1.133 336 E HN 0.761 nan 8.360 nan 0.000 0.409 337 C N 4.915 124.262 119.300 0.078 0.000 2.264 337 C HA 0.431 4.890 4.460 -0.002 0.000 0.324 337 C C 0.246 175.284 174.990 0.080 0.000 1.267 337 C CA -0.715 58.344 59.018 0.068 0.000 1.618 337 C CB -0.075 27.710 27.740 0.074 0.000 2.278 337 C HN 0.720 nan 8.230 nan 0.000 0.499 338 R N 2.991 123.525 120.500 0.057 0.000 2.442 338 R HA 0.357 4.696 4.340 -0.002 0.000 0.291 338 R C -0.358 175.997 176.300 0.092 0.000 1.069 338 R CA -0.009 56.126 56.100 0.057 0.000 1.022 338 R CB 0.391 30.712 30.300 0.036 0.000 0.976 338 R HN 0.548 nan 8.270 nan 0.000 0.443 339 I N 3.410 124.048 120.570 0.114 0.000 2.330 339 I HA 0.210 4.379 4.170 -0.002 0.000 0.289 339 I C -0.186 176.007 176.117 0.126 0.000 1.001 339 I CA -0.513 60.881 61.300 0.157 0.000 1.193 339 I CB 1.082 39.249 38.000 0.279 0.000 1.345 339 I HN 0.592 nan 8.210 nan 0.000 0.461 340 N N 3.972 122.744 118.700 0.119 0.000 2.362 340 N HA 0.558 5.297 4.740 -0.002 0.000 0.298 340 N C -0.183 175.388 175.510 0.102 0.000 1.048 340 N CA -0.629 52.487 53.050 0.109 0.000 0.858 340 N CB 2.171 40.722 38.487 0.108 0.000 1.218 340 N HN 0.698 nan 8.380 nan 0.000 0.488 341 A N 2.471 125.349 122.820 0.097 0.000 2.797 341 A HA 0.150 4.469 4.320 -0.002 0.000 0.296 341 A C -0.123 177.498 177.584 0.060 0.000 1.580 341 A CA 0.047 52.129 52.037 0.076 0.000 1.277 341 A CB -0.715 18.329 19.000 0.074 0.000 1.101 341 A HN 0.802 nan 8.150 nan 0.000 0.562 342 E N 1.031 121.261 120.200 0.050 0.000 2.383 342 E HA 0.448 4.796 4.350 -0.002 0.000 0.275 342 E C -1.335 175.256 176.600 -0.016 0.000 0.918 342 E CA -0.975 55.448 56.400 0.037 0.000 0.764 342 E CB 0.981 30.733 29.700 0.086 0.000 1.252 342 E HN 0.301 nan 8.360 nan 0.000 0.449 343 D N 2.170 122.539 120.400 -0.051 0.000 2.351 343 D HA 0.104 4.743 4.640 -0.002 0.000 0.251 343 D C -1.269 174.870 176.300 -0.268 0.000 1.137 343 D CA -2.050 51.879 54.000 -0.117 0.000 0.879 343 D CB 1.197 41.938 40.800 -0.098 0.000 1.181 343 D HN 0.197 nan 8.370 nan 0.000 0.448 344 P HA -0.113 nan 4.420 nan 0.000 0.218 344 P C 0.104 177.018 177.300 -0.644 0.000 1.149 344 P CA 1.291 64.145 63.100 -0.410 0.000 0.817 344 P CB 0.223 31.799 31.700 -0.208 0.000 0.785 345 N N -0.993 117.456 118.700 -0.418 0.000 2.402 345 N HA -0.037 4.702 4.740 -0.002 0.000 0.174 345 N C 1.645 176.995 175.510 -0.267 0.000 1.027 345 N CA 1.257 54.121 53.050 -0.311 0.000 0.891 345 N CB -0.217 38.181 38.487 -0.148 0.000 1.016 345 N HN 0.221 nan 8.380 nan 0.000 0.439 346 T N -3.026 111.384 114.554 -0.241 0.000 3.015 346 T HA 0.152 4.501 4.350 -0.002 0.000 0.250 346 T C 0.540 175.297 174.700 0.095 0.000 1.057 346 T CA -0.102 61.970 62.100 -0.046 0.000 1.066 346 T CB -0.230 68.626 68.868 -0.019 0.000 0.959 346 T HN 0.137 nan 8.240 nan 0.000 0.488 347 F N 0.114 120.067 119.950 0.005 0.000 2.871 347 F HA -0.165 4.359 4.527 -0.005 0.000 0.326 347 F C 0.378 176.185 175.800 0.011 0.000 0.675 347 F CA -0.137 57.869 58.000 0.009 0.000 1.188 347 F CB -2.245 36.760 39.000 0.008 0.000 1.567 347 F HN 0.260 nan 8.300 nan 0.000 0.325 348 L N 1.369 122.659 121.223 0.112 0.000 2.436 348 L HA 0.311 4.650 4.340 -0.002 0.000 0.265 348 L C -1.632 175.268 176.870 0.050 0.000 1.168 348 L CA -1.793 53.091 54.840 0.073 0.000 0.815 348 L CB 0.253 42.334 42.059 0.038 0.000 1.109 348 L HN -0.355 nan 8.230 nan 0.000 0.462 349 P HA -0.074 nan 4.420 nan 0.000 0.264 349 P C -0.701 176.605 177.300 0.010 0.000 1.183 349 P CA 0.292 63.413 63.100 0.035 0.000 0.763 349 P CB 0.571 32.286 31.700 0.026 0.000 0.807 350 S N 3.569 119.276 115.700 0.011 0.000 2.130 350 S HA 0.379 4.848 4.470 -0.002 0.000 0.165 350 S C -2.377 172.218 174.600 -0.007 0.000 1.677 350 S CA -1.697 56.500 58.200 -0.006 0.000 1.227 350 S CB -0.174 63.022 63.200 -0.007 0.000 1.115 350 S HN 0.224 nan 8.310 nan 0.000 0.452 351 P HA 0.698 nan 4.420 nan 0.000 0.277 351 P C 0.359 177.629 177.300 -0.050 0.000 1.271 351 P CA 0.101 63.178 63.100 -0.038 0.000 0.795 351 P CB 0.899 32.552 31.700 -0.077 0.000 1.101 352 G N -0.911 107.848 108.800 -0.067 0.000 2.369 352 G HA2 0.107 4.066 3.960 -0.002 0.000 0.293 352 G HA3 0.107 4.066 3.960 -0.002 0.000 0.293 352 G C -1.731 173.114 174.900 -0.091 0.000 1.301 352 G CA -0.811 44.247 45.100 -0.069 0.000 0.913 352 G HN 0.657 nan 8.290 nan 0.000 0.540 353 K N 0.184 120.538 120.400 -0.075 0.000 2.227 353 K HA 0.588 4.907 4.320 -0.002 0.000 0.280 353 K C 0.157 176.732 176.600 -0.041 0.000 1.041 353 K CA -0.657 55.579 56.287 -0.085 0.000 0.905 353 K CB 0.528 32.991 32.500 -0.060 0.000 1.068 353 K HN 0.371 nan 8.250 nan 0.000 0.470 354 I N 4.660 125.206 120.570 -0.041 0.000 2.396 354 I HA -0.027 4.141 4.170 -0.002 0.000 0.289 354 I C 1.557 177.700 176.117 0.044 0.000 1.056 354 I CA -0.095 61.215 61.300 0.018 0.000 1.365 354 I CB 1.311 39.326 38.000 0.024 0.000 1.407 354 I HN 0.829 nan 8.210 nan 0.000 0.509 355 T N 2.822 117.412 114.554 0.061 0.000 3.033 355 T HA 0.093 4.442 4.350 -0.002 0.000 0.248 355 T C 0.865 175.623 174.700 0.096 0.000 1.040 355 T CA 0.057 62.196 62.100 0.066 0.000 1.133 355 T CB 0.229 69.124 68.868 0.045 0.000 0.895 355 T HN 0.542 nan 8.240 nan 0.000 0.465 356 R N -0.203 120.366 120.500 0.115 0.000 2.538 356 R HA 0.612 4.951 4.340 -0.002 0.000 0.292 356 R C -2.244 174.187 176.300 0.218 0.000 1.008 356 R CA -1.046 55.135 56.100 0.135 0.000 0.896 356 R CB 1.523 31.869 30.300 0.077 0.000 1.187 356 R HN 0.321 nan 8.270 nan 0.000 0.440 357 F N 3.482 123.475 119.950 0.072 0.000 2.547 357 F HA 0.433 4.959 4.527 -0.002 0.000 0.316 357 F C -1.461 174.395 175.800 0.094 0.000 1.121 357 F CA -0.668 57.372 58.000 0.068 0.000 0.911 357 F CB 1.654 40.702 39.000 0.080 0.000 1.179 357 F HN 0.716 nan 8.300 nan 0.000 0.443 358 H N 4.233 122.700 119.070 -1.006 0.000 2.840 358 H HA 0.708 5.263 4.556 -0.002 0.000 0.340 358 H C -1.342 173.228 175.328 -1.264 0.000 1.004 358 H CA -0.389 55.086 56.048 -0.955 0.000 1.288 358 H CB 1.667 31.165 29.762 -0.439 0.000 1.607 358 H HN 0.883 nan 8.280 nan 0.000 0.522 359 A N 6.077 127.944 122.820 -1.588 0.000 2.316 359 A HA 0.507 4.826 4.320 -0.002 0.000 0.284 359 A C -2.390 174.685 177.584 -0.849 0.000 1.115 359 A CA -1.469 49.834 52.037 -1.222 0.000 0.812 359 A CB 0.069 18.558 19.000 -0.851 0.000 1.064 359 A HN 0.630 nan 8.150 nan 0.000 0.489 360 P HA 0.502 nan 4.420 nan 0.000 0.276 360 P C 0.137 177.346 177.300 -0.152 0.000 1.252 360 P CA 0.069 63.012 63.100 -0.262 0.000 0.802 360 P CB 1.515 33.112 31.700 -0.173 0.000 1.035 361 G N -1.726 107.044 108.800 -0.051 0.000 3.086 361 G HA2 0.737 4.695 3.960 -0.002 0.000 0.282 361 G HA3 0.737 4.695 3.960 -0.002 0.000 0.282 361 G C -0.506 174.427 174.900 0.056 0.000 1.343 361 G CA -0.546 44.560 45.100 0.011 0.000 0.895 361 G HN 0.825 nan 8.290 nan 0.000 0.557 362 G N -1.917 106.936 108.800 0.089 0.000 2.434 362 G HA2 0.381 4.340 3.960 -0.002 0.000 0.671 362 G HA3 0.381 4.340 3.960 -0.002 0.000 0.671 362 G C -0.922 174.110 174.900 0.221 0.000 1.280 362 G CA -0.367 44.813 45.100 0.133 0.000 0.975 362 G HN 1.395 nan 8.290 nan 0.000 0.510 363 F N 2.199 122.180 119.950 0.053 0.000 2.504 363 F HA 0.493 5.018 4.527 -0.002 0.000 0.369 363 F C 1.571 177.430 175.800 0.098 0.000 1.082 363 F CA 0.547 58.588 58.000 0.069 0.000 1.216 363 F CB 0.653 39.691 39.000 0.063 0.000 1.108 363 F HN 2.192 nan 8.300 nan 0.000 0.554 364 G N 3.882 112.709 108.800 0.044 0.000 2.148 364 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.254 364 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.254 364 G C -0.511 174.438 174.900 0.081 0.000 0.981 364 G CA 0.193 45.275 45.100 -0.031 0.000 0.670 364 G HN 0.763 nan 8.290 nan 0.000 0.528 365 V N 0.686 120.668 119.914 0.113 0.000 2.370 365 V HA 0.687 4.806 4.120 -0.002 0.000 0.283 365 V C 0.532 176.709 176.094 0.138 0.000 1.023 365 V CA -0.570 61.801 62.300 0.119 0.000 0.857 365 V CB 1.622 33.508 31.823 0.105 0.000 0.985 365 V HN 0.457 nan 8.190 nan 0.000 0.443 366 R N 4.971 125.563 120.500 0.154 0.000 2.476 366 R HA 0.328 4.667 4.340 -0.002 0.000 0.305 366 R C -1.453 174.997 176.300 0.251 0.000 0.965 366 R CA -0.572 55.625 56.100 0.162 0.000 0.867 366 R CB 1.397 31.755 30.300 0.096 0.000 1.176 366 R HN 0.854 nan 8.270 nan 0.000 0.447 367 W N 6.582 127.908 121.300 0.043 0.000 2.329 367 W HA 0.327 4.985 4.660 -0.003 0.000 0.312 367 W C -1.228 175.324 176.519 0.055 0.000 1.054 367 W CA -0.600 56.778 57.345 0.056 0.000 1.245 367 W CB 1.617 31.119 29.460 0.070 0.000 1.255 367 W HN 0.525 nan 8.180 nan 0.000 0.436 368 E N 4.908 124.812 120.200 -0.494 0.000 2.121 368 E HA 0.259 4.608 4.350 -0.002 0.000 0.255 368 E C -0.996 175.137 176.600 -0.777 0.000 0.906 368 E CA -0.150 55.965 56.400 -0.476 0.000 0.745 368 E CB 1.782 31.335 29.700 -0.244 0.000 1.155 368 E HN 0.306 nan 8.360 nan 0.000 0.424 369 S N 1.349 116.600 115.700 -0.747 0.000 2.543 369 S HA 0.171 4.640 4.470 -0.002 0.000 0.274 369 S C 0.303 174.754 174.600 -0.248 0.000 1.149 369 S CA -0.653 57.191 58.200 -0.593 0.000 0.866 369 S CB 0.598 63.199 63.200 -0.999 0.000 1.111 369 S HN 0.606 nan 8.310 nan 0.000 0.457 370 H N 3.160 122.078 119.070 -0.253 0.000 2.551 370 H HA 0.271 4.826 4.556 -0.003 0.000 0.266 370 H C 1.085 176.247 175.328 -0.275 0.000 0.964 370 H CA 0.246 56.171 56.048 -0.205 0.000 1.180 370 H CB -0.715 28.920 29.762 -0.212 0.000 1.408 370 H HN 0.669 nan 8.280 nan 0.000 0.563 371 I N -0.107 119.994 120.570 -0.781 0.000 2.836 371 I HA 0.320 4.488 4.170 -0.002 0.000 0.285 371 I C -0.545 175.219 176.117 -0.589 0.000 1.174 371 I CA -0.775 60.031 61.300 -0.823 0.000 1.405 371 I CB 0.550 38.132 38.000 -0.696 0.000 1.385 371 I HN 0.068 nan 8.210 nan 0.000 0.594 372 Y N 2.762 122.781 120.300 -0.468 0.000 2.670 372 Y HA 0.749 5.298 4.550 -0.001 0.000 0.334 372 Y C -0.569 175.345 175.900 0.024 0.000 1.185 372 Y CA -1.547 56.429 58.100 -0.206 0.000 1.053 372 Y CB 0.446 38.885 38.460 -0.034 0.000 1.298 372 Y HN 0.807 nan 8.280 nan 0.000 0.459 373 A N 1.011 124.058 122.820 0.379 0.000 2.491 373 A HA 0.472 4.791 4.320 -0.002 0.000 0.261 373 A C 1.329 179.084 177.584 0.284 0.000 1.101 373 A CA 0.926 53.139 52.037 0.293 0.000 0.772 373 A CB -1.285 17.888 19.000 0.289 0.000 1.043 373 A HN 2.228 nan 8.150 nan 0.000 0.501 374 G N 0.872 109.757 108.800 0.143 0.000 2.232 374 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.226 374 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.226 374 G C 0.174 175.085 174.900 0.018 0.000 0.996 374 G CA 0.300 45.476 45.100 0.127 0.000 0.626 374 G HN 1.452 nan 8.290 nan 0.000 0.509 375 Y N 2.995 123.067 120.300 -0.380 0.000 2.442 375 Y HA 0.536 5.086 4.550 -0.002 0.000 0.330 375 Y C 0.422 176.169 175.900 -0.255 0.000 1.129 375 Y CA 0.744 58.496 58.100 -0.580 0.000 1.365 375 Y CB 0.945 38.656 38.460 -1.248 0.000 1.233 375 Y HN 0.065 nan 8.280 nan 0.000 0.529 376 T N 6.752 120.764 114.554 -0.902 0.000 2.749 376 T HA 0.305 4.654 4.350 -0.002 0.000 0.287 376 T C -0.664 173.478 174.700 -0.930 0.000 0.970 376 T CA -0.632 61.075 62.100 -0.657 0.000 0.980 376 T CB 0.472 69.143 68.868 -0.328 0.000 0.924 376 T HN 0.467 nan 8.240 nan 0.000 0.456 377 V N 7.675 127.314 119.914 -0.459 0.000 2.421 377 V HA 0.169 4.287 4.120 -0.002 0.000 0.271 377 V C -1.926 174.120 176.094 -0.081 0.000 1.031 377 V CA -1.537 60.673 62.300 -0.149 0.000 1.032 377 V CB -0.095 31.740 31.823 0.019 0.000 1.009 377 V HN 0.694 nan 8.190 nan 0.000 0.477 378 P HA 0.219 nan 4.420 nan 0.000 0.275 378 P C -1.937 175.316 177.300 -0.078 0.000 1.228 378 P CA -1.576 61.557 63.100 0.054 0.000 0.786 378 P CB 0.253 32.176 31.700 0.372 0.000 0.927 379 P HA -0.046 nan 4.420 nan 0.000 0.241 379 P C 0.479 177.506 177.300 -0.455 0.000 1.191 379 P CA 1.115 63.957 63.100 -0.430 0.000 0.771 379 P CB -0.049 31.320 31.700 -0.551 0.000 0.929 380 Y N -1.527 118.576 120.300 -0.328 0.000 2.544 380 Y HA 0.056 4.605 4.550 -0.002 0.000 0.286 380 Y C 1.091 176.623 175.900 -0.613 0.000 1.141 380 Y CA 0.200 57.941 58.100 -0.599 0.000 1.299 380 Y CB -0.355 37.544 38.460 -0.935 0.000 1.030 380 Y HN -0.058 nan 8.280 nan 0.000 0.543 381 Y N -1.325 119.118 120.300 0.238 0.000 2.833 381 Y HA 0.328 4.878 4.550 0.000 0.000 0.319 381 Y C -0.052 175.923 175.900 0.125 0.000 1.254 381 Y CA -2.124 56.104 58.100 0.213 0.000 1.138 381 Y CB 0.101 38.717 38.460 0.261 0.000 1.352 381 Y HN -0.348 nan 8.280 nan 0.000 0.546 382 D N -0.211 120.357 120.400 0.280 0.000 2.378 382 D HA 0.055 4.694 4.640 -0.002 0.000 0.238 382 D C 0.962 177.359 176.300 0.163 0.000 1.180 382 D CA 0.711 54.806 54.000 0.158 0.000 0.895 382 D CB 0.903 41.765 40.800 0.104 0.000 1.192 382 D HN 0.544 nan 8.370 nan 0.000 0.438 383 S N 2.115 117.887 115.700 0.120 0.000 2.496 383 S HA -0.055 4.413 4.470 -0.002 0.000 0.224 383 S C 1.112 175.785 174.600 0.123 0.000 0.996 383 S CA -0.140 58.129 58.200 0.115 0.000 0.927 383 S CB -0.155 63.102 63.200 0.095 0.000 0.774 383 S HN 0.559 nan 8.310 nan 0.000 0.524 384 M N 2.838 122.510 119.600 0.119 0.000 2.251 384 M HA 0.267 4.746 4.480 -0.002 0.000 0.346 384 M C 0.508 176.898 176.300 0.150 0.000 1.499 384 M CA -0.018 55.349 55.300 0.113 0.000 1.128 384 M CB 0.406 33.056 32.600 0.084 0.000 1.809 384 M HN 0.508 nan 8.290 nan 0.000 0.464 385 I N 1.416 122.061 120.570 0.125 0.000 4.139 385 I HA 0.573 4.742 4.170 -0.002 0.000 0.335 385 I C 0.507 176.599 176.117 -0.042 0.000 1.327 385 I CA -0.303 61.061 61.300 0.106 0.000 1.112 385 I CB 0.405 38.441 38.000 0.061 0.000 1.058 385 I HN 0.633 nan 8.210 nan 0.000 0.396 386 G N 1.010 109.778 108.800 -0.053 0.000 2.547 386 G HA2 0.537 4.496 3.960 -0.002 0.000 0.291 386 G HA3 0.537 4.496 3.960 -0.002 0.000 0.291 386 G C -1.969 172.793 174.900 -0.230 0.000 1.471 386 G CA -0.874 44.034 45.100 -0.320 0.000 0.798 386 G HN 0.046 nan 8.290 nan 0.000 0.504 387 K N -0.065 120.088 120.400 -0.413 0.000 2.471 387 K HA 0.543 4.862 4.320 -0.002 0.000 0.252 387 K C -1.350 175.228 176.600 -0.037 0.000 0.938 387 K CA -0.714 55.486 56.287 -0.146 0.000 0.796 387 K CB 2.650 35.078 32.500 -0.121 0.000 1.161 387 K HN 0.330 nan 8.250 nan 0.000 0.425 388 L N 5.127 126.476 121.223 0.210 0.000 2.280 388 L HA 0.526 4.865 4.340 -0.002 0.000 0.287 388 L C -1.497 175.481 176.870 0.180 0.000 1.023 388 L CA -0.476 54.568 54.840 0.339 0.000 0.819 388 L CB 0.639 42.935 42.059 0.395 0.000 1.212 388 L HN 0.526 nan 8.230 nan 0.000 0.420 389 I N 4.983 125.647 120.570 0.156 0.000 2.389 389 I HA 0.419 4.588 4.170 -0.002 0.000 0.288 389 I C -0.683 175.509 176.117 0.125 0.000 0.999 389 I CA -0.028 61.337 61.300 0.108 0.000 1.129 389 I CB 1.582 39.616 38.000 0.057 0.000 1.288 389 I HN 0.490 nan 8.210 nan 0.000 0.444 390 C N 5.492 124.866 119.300 0.123 0.000 2.369 390 C HA 0.512 4.971 4.460 -0.002 0.000 0.322 390 C C -0.558 174.511 174.990 0.133 0.000 1.258 390 C CA -0.843 58.245 59.018 0.116 0.000 1.487 390 C CB 0.736 28.531 27.740 0.091 0.000 2.165 390 C HN 0.680 nan 8.230 nan 0.000 0.483 391 Y N 1.903 122.191 120.300 -0.019 0.000 2.409 391 Y HA 0.757 5.306 4.550 -0.002 0.000 0.339 391 Y C 0.186 176.027 175.900 -0.098 0.000 1.033 391 Y CA 0.070 58.145 58.100 -0.042 0.000 1.094 391 Y CB 1.403 39.825 38.460 -0.063 0.000 1.210 391 Y HN 0.813 nan 8.280 nan 0.000 0.456 392 G N 3.577 111.853 108.800 -0.873 0.000 2.694 392 G HA2 0.230 4.189 3.960 -0.002 0.000 0.290 392 G HA3 0.230 4.189 3.960 -0.002 0.000 0.290 392 G C -0.353 174.002 174.900 -0.908 0.000 1.386 392 G CA -0.611 44.054 45.100 -0.724 0.000 0.872 392 G HN 0.661 nan 8.290 nan 0.000 0.475 393 E N -0.613 119.315 120.200 -0.453 0.000 2.338 393 E HA -0.089 4.260 4.350 -0.002 0.000 0.197 393 E C 0.395 176.889 176.600 -0.177 0.000 1.007 393 E CA 1.100 57.356 56.400 -0.240 0.000 0.849 393 E CB -0.232 29.421 29.700 -0.078 0.000 0.774 393 E HN 0.532 nan 8.360 nan 0.000 0.506 394 N N -1.134 117.447 118.700 -0.198 0.000 2.774 394 N HA 0.184 4.923 4.740 -0.002 0.000 0.264 394 N C 0.270 175.649 175.510 -0.218 0.000 1.415 394 N CA -0.807 52.148 53.050 -0.157 0.000 0.815 394 N CB 1.105 39.514 38.487 -0.130 0.000 1.514 394 N HN -0.173 nan 8.380 nan 0.000 0.523 395 R N -0.510 119.777 120.500 -0.355 0.000 2.083 395 R HA -0.153 4.186 4.340 -0.002 0.000 0.237 395 R C 0.257 176.355 176.300 -0.335 0.000 1.137 395 R CA 2.113 57.833 56.100 -0.634 0.000 0.951 395 R CB -0.476 29.282 30.300 -0.903 0.000 0.851 395 R HN 0.644 nan 8.270 nan 0.000 0.434 396 D N -0.257 119.996 120.400 -0.246 0.000 2.123 396 D HA -0.142 4.497 4.640 -0.002 0.000 0.196 396 D C 1.931 178.166 176.300 -0.107 0.000 0.992 396 D CA 1.342 55.249 54.000 -0.155 0.000 0.833 396 D CB -0.228 40.497 40.800 -0.125 0.000 0.954 396 D HN 0.115 nan 8.370 nan 0.000 0.455 397 V N 1.309 121.151 119.914 -0.120 0.000 2.407 397 V HA -0.227 3.891 4.120 -0.002 0.000 0.248 397 V C 2.506 178.543 176.094 -0.096 0.000 1.055 397 V CA 1.718 63.956 62.300 -0.103 0.000 1.049 397 V CB -0.809 30.936 31.823 -0.128 0.000 0.662 397 V HN 0.188 nan 8.190 nan 0.000 0.455 398 A N 0.084 122.833 122.820 -0.117 0.000 1.877 398 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 398 A C 2.181 179.778 177.584 0.022 0.000 1.186 398 A CA 1.977 53.984 52.037 -0.050 0.000 0.620 398 A CB -0.532 18.469 19.000 0.001 0.000 0.822 398 A HN 0.509 nan 8.150 nan 0.000 0.443 399 I N -0.261 120.321 120.570 0.020 0.000 2.179 399 I HA -0.274 3.894 4.170 -0.002 0.000 0.242 399 I C 2.983 179.140 176.117 0.067 0.000 1.088 399 I CA 1.068 62.425 61.300 0.096 0.000 1.357 399 I CB -0.397 37.664 38.000 0.102 0.000 1.051 399 I HN 0.354 nan 8.210 nan 0.000 0.409 400 A N 0.825 123.659 122.820 0.024 0.000 1.908 400 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 400 A C 2.404 180.003 177.584 0.025 0.000 1.181 400 A CA 1.591 53.640 52.037 0.021 0.000 0.627 400 A CB -0.589 18.412 19.000 0.001 0.000 0.818 400 A HN 0.316 nan 8.150 nan 0.000 0.445 401 R N -1.944 118.567 120.500 0.018 0.000 2.092 401 R HA -0.099 4.240 4.340 -0.002 0.000 0.231 401 R C 2.186 178.513 176.300 0.044 0.000 1.119 401 R CA 1.575 57.691 56.100 0.026 0.000 0.970 401 R CB -0.331 29.975 30.300 0.011 0.000 0.864 401 R HN 0.564 nan 8.270 nan 0.000 0.440 402 M N 1.353 120.987 119.600 0.057 0.000 2.086 402 M HA -0.157 4.321 4.480 -0.002 0.000 0.261 402 M C 1.619 177.951 176.300 0.053 0.000 1.067 402 M CA 1.821 57.163 55.300 0.069 0.000 1.116 402 M CB -0.032 32.623 32.600 0.092 0.000 1.348 402 M HN -0.129 nan 8.290 nan 0.000 0.407 403 K N -0.189 120.241 120.400 0.049 0.000 2.044 403 K HA -0.186 4.133 4.320 -0.002 0.000 0.210 403 K C 1.838 178.454 176.600 0.026 0.000 1.049 403 K CA 2.158 58.467 56.287 0.037 0.000 0.927 403 K CB -0.564 31.960 32.500 0.040 0.000 0.713 403 K HN 0.590 nan 8.250 nan 0.000 0.443 404 N N 0.328 119.044 118.700 0.026 0.000 2.120 404 N HA -0.157 4.582 4.740 -0.002 0.000 0.188 404 N C 1.916 177.433 175.510 0.012 0.000 1.024 404 N CA 0.818 53.880 53.050 0.019 0.000 0.852 404 N CB -0.134 38.368 38.487 0.024 0.000 1.003 404 N HN 0.192 nan 8.380 nan 0.000 0.424 405 A N 1.423 124.254 122.820 0.018 0.000 1.902 405 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 405 A C 2.131 179.703 177.584 -0.020 0.000 1.181 405 A CA 0.969 53.007 52.037 0.002 0.000 0.623 405 A CB -0.700 18.317 19.000 0.030 0.000 0.818 405 A HN 0.172 nan 8.150 nan 0.000 0.443 406 L N -0.618 120.607 121.223 0.004 0.000 2.191 406 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 406 L C 2.484 179.346 176.870 -0.014 0.000 1.103 406 L CA 0.904 55.745 54.840 0.001 0.000 0.769 406 L CB -0.293 41.779 42.059 0.021 0.000 0.908 406 L HN 0.417 nan 8.230 nan 0.000 0.438 407 Q N -0.548 119.245 119.800 -0.012 0.000 2.424 407 Q HA -0.059 4.279 4.340 -0.002 0.000 0.204 407 Q C 1.580 177.563 176.000 -0.029 0.000 0.933 407 Q CA 0.653 56.446 55.803 -0.016 0.000 0.929 407 Q CB 0.452 29.186 28.738 -0.007 0.000 1.037 407 Q HN 0.594 nan 8.270 nan 0.000 0.511 408 E N 0.084 120.262 120.200 -0.036 0.000 2.276 408 E HA 0.000 4.349 4.350 -0.002 0.000 0.193 408 E C 0.115 176.679 176.600 -0.060 0.000 0.983 408 E CA -0.252 56.130 56.400 -0.031 0.000 0.861 408 E CB 0.379 30.071 29.700 -0.013 0.000 0.817 408 E HN 0.012 nan 8.360 nan 0.000 0.485 409 L N 2.190 123.335 121.223 -0.129 0.000 2.534 409 L HA 0.110 4.449 4.340 -0.002 0.000 0.271 409 L C -0.658 176.133 176.870 -0.133 0.000 1.178 409 L CA 0.786 55.491 54.840 -0.224 0.000 0.907 409 L CB 0.133 42.055 42.059 -0.229 0.000 1.164 409 L HN -0.051 nan 8.230 nan 0.000 0.482 410 I N 7.023 127.496 120.570 -0.162 0.000 2.418 410 I HA 0.366 4.535 4.170 -0.002 0.000 0.287 410 I C -0.621 175.514 176.117 0.030 0.000 1.008 410 I CA -0.321 60.943 61.300 -0.061 0.000 1.104 410 I CB 1.314 39.281 38.000 -0.055 0.000 1.264 410 I HN 0.475 nan 8.210 nan 0.000 0.438 411 I N 5.270 125.905 120.570 0.108 0.000 2.583 411 I HA 0.294 4.463 4.170 -0.002 0.000 0.276 411 I C -1.084 175.104 176.117 0.118 0.000 1.089 411 I CA -0.510 60.912 61.300 0.202 0.000 1.103 411 I CB 1.002 39.144 38.000 0.236 0.000 1.209 411 I HN 0.405 nan 8.210 nan 0.000 0.484 412 D N 3.479 123.942 120.400 0.106 0.000 2.277 412 D HA 0.608 5.247 4.640 -0.002 0.000 0.250 412 D C 1.113 177.448 176.300 0.058 0.000 1.032 412 D CA 0.371 54.410 54.000 0.065 0.000 0.947 412 D CB 2.056 42.885 40.800 0.050 0.000 1.159 412 D HN 0.724 nan 8.370 nan 0.000 0.460 413 G N -0.100 108.721 108.800 0.035 0.000 2.258 413 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.233 413 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.233 413 G C 0.316 175.224 174.900 0.013 0.000 1.006 413 G CA 0.431 45.544 45.100 0.022 0.000 0.620 413 G HN 0.622 nan 8.290 nan 0.000 0.511 414 I N -2.598 117.985 120.570 0.022 0.000 3.074 414 I HA 0.794 4.963 4.170 -0.002 0.000 0.310 414 I C -0.387 175.743 176.117 0.021 0.000 1.153 414 I CA -1.628 59.682 61.300 0.016 0.000 0.993 414 I CB 1.750 39.761 38.000 0.019 0.000 1.237 414 I HN -0.091 nan 8.210 nan 0.000 0.443 415 K N 2.068 122.475 120.400 0.011 0.000 2.205 415 K HA 0.569 4.888 4.320 -0.002 0.000 0.279 415 K C -0.263 176.351 176.600 0.024 0.000 1.027 415 K CA -0.402 55.889 56.287 0.006 0.000 0.932 415 K CB 1.555 34.045 32.500 -0.016 0.000 1.032 415 K HN 0.871 nan 8.250 nan 0.000 0.466 416 T N -1.789 112.782 114.554 0.029 0.000 2.838 416 T HA 0.214 4.562 4.350 -0.002 0.000 0.292 416 T C 0.295 175.021 174.700 0.044 0.000 1.113 416 T CA -1.036 61.096 62.100 0.053 0.000 1.008 416 T CB 0.989 69.907 68.868 0.083 0.000 1.259 416 T HN 0.592 nan 8.240 nan 0.000 0.520 417 N N 0.454 119.196 118.700 0.070 0.000 2.313 417 N HA 0.058 4.797 4.740 -0.002 0.000 0.207 417 N C 1.263 176.815 175.510 0.069 0.000 1.141 417 N CA -0.225 52.870 53.050 0.075 0.000 0.830 417 N CB -0.476 38.077 38.487 0.111 0.000 1.008 417 N HN 0.379 nan 8.380 nan 0.000 0.481 418 V N 0.799 120.752 119.914 0.066 0.000 2.332 418 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 418 V C 1.637 177.753 176.094 0.037 0.000 1.055 418 V CA 1.993 64.328 62.300 0.058 0.000 1.038 418 V CB -0.422 31.434 31.823 0.055 0.000 0.651 418 V HN 0.248 nan 8.190 nan 0.000 0.450 419 D N -0.271 120.146 120.400 0.028 0.000 2.144 419 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 419 D C 1.909 178.223 176.300 0.024 0.000 0.984 419 D CA 1.044 55.056 54.000 0.019 0.000 0.834 419 D CB -0.242 40.564 40.800 0.010 0.000 0.955 419 D HN 0.382 nan 8.370 nan 0.000 0.465 420 L N 0.829 122.073 121.223 0.036 0.000 2.027 420 L HA -0.137 4.202 4.340 -0.002 0.000 0.206 420 L C 1.973 178.858 176.870 0.025 0.000 1.074 420 L CA 1.631 56.500 54.840 0.048 0.000 0.745 420 L CB -0.547 41.569 42.059 0.095 0.000 0.898 420 L HN -0.127 nan 8.230 nan 0.000 0.433 421 Q N -0.026 119.787 119.800 0.022 0.000 2.096 421 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 421 Q C 2.401 178.382 176.000 -0.031 0.000 0.982 421 Q CA 2.299 58.095 55.803 -0.011 0.000 0.850 421 Q CB -0.471 28.277 28.738 0.017 0.000 0.901 421 Q HN 0.623 nan 8.270 nan 0.000 0.422 422 I N 0.317 120.886 120.570 -0.002 0.000 2.163 422 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 422 I C 2.659 178.777 176.117 0.002 0.000 1.085 422 I CA 1.211 62.513 61.300 0.002 0.000 1.347 422 I CB -0.238 37.770 38.000 0.012 0.000 1.044 422 I HN 0.165 nan 8.210 nan 0.000 0.408 423 R N 0.534 121.038 120.500 0.007 0.000 2.091 423 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 423 R C 2.310 178.616 176.300 0.010 0.000 1.136 423 R CA 1.624 57.735 56.100 0.018 0.000 0.959 423 R CB -0.332 29.985 30.300 0.028 0.000 0.856 423 R HN 0.370 nan 8.270 nan 0.000 0.437 424 I N 0.189 120.734 120.570 -0.043 0.000 2.252 424 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 424 I C 2.232 178.201 176.117 -0.247 0.000 1.102 424 I CA 0.898 62.117 61.300 -0.136 0.000 1.385 424 I CB -0.197 37.658 38.000 -0.242 0.000 1.064 424 I HN 0.149 nan 8.210 nan 0.000 0.414 425 M N 0.211 119.691 119.600 -0.200 0.000 2.213 425 M HA -0.162 4.316 4.480 -0.002 0.000 0.263 425 M C 1.569 177.948 176.300 0.131 0.000 1.062 425 M CA 1.570 56.842 55.300 -0.047 0.000 1.105 425 M CB -1.277 31.326 32.600 0.006 0.000 1.385 425 M HN 0.280 nan 8.290 nan 0.000 0.417 426 N N 0.576 119.324 118.700 0.082 0.000 2.336 426 N HA -0.032 4.707 4.740 -0.002 0.000 0.189 426 N C 0.069 175.653 175.510 0.122 0.000 1.113 426 N CA 0.121 53.229 53.050 0.097 0.000 0.858 426 N CB 0.228 38.752 38.487 0.062 0.000 0.970 426 N HN 0.384 nan 8.380 nan 0.000 0.471 427 D N 1.788 122.285 120.400 0.162 0.000 2.348 427 D HA -0.036 4.602 4.640 -0.002 0.000 0.253 427 D C 1.230 177.652 176.300 0.203 0.000 1.161 427 D CA -0.013 54.106 54.000 0.197 0.000 0.876 427 D CB 1.345 42.297 40.800 0.253 0.000 1.160 427 D HN 0.329 nan 8.370 nan 0.000 0.459 428 E N 3.664 123.952 120.200 0.147 0.000 2.153 428 E HA -0.238 4.110 4.350 -0.002 0.000 0.194 428 E C 0.743 177.392 176.600 0.082 0.000 0.988 428 E CA 0.815 57.277 56.400 0.103 0.000 0.811 428 E CB -0.025 29.721 29.700 0.076 0.000 0.746 428 E HN 0.387 nan 8.360 nan 0.000 0.466 429 N N 0.388 119.124 118.700 0.060 0.000 2.171 429 N HA -0.098 4.641 4.740 -0.002 0.000 0.184 429 N C 1.666 177.129 175.510 -0.078 0.000 1.021 429 N CA 1.034 54.041 53.050 -0.073 0.000 0.854 429 N CB -0.436 37.889 38.487 -0.271 0.000 0.994 429 N HN 0.238 nan 8.380 nan 0.000 0.426 430 F N 2.374 122.234 119.950 -0.148 0.000 2.102 430 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 430 F C 2.425 178.202 175.800 -0.038 0.000 1.105 430 F CA 1.467 59.415 58.000 -0.086 0.000 1.239 430 F CB -0.135 38.858 39.000 -0.012 0.000 0.991 430 F HN -0.007 nan 8.300 nan 0.000 0.474 431 Q N -0.844 118.931 119.800 -0.040 0.000 2.181 431 Q HA -0.276 4.063 4.340 -0.002 0.000 0.205 431 Q C 2.273 178.168 176.000 -0.175 0.000 0.980 431 Q CA 1.632 57.353 55.803 -0.136 0.000 0.862 431 Q CB -0.557 28.198 28.738 0.029 0.000 0.905 431 Q HN 0.600 nan 8.270 nan 0.000 0.429 432 H N -0.251 118.716 119.070 -0.172 0.000 2.357 432 H HA -0.012 4.543 4.556 -0.002 0.000 0.301 432 H C 0.643 175.845 175.328 -0.209 0.000 1.082 432 H CA 1.615 57.568 56.048 -0.158 0.000 1.342 432 H CB 0.178 29.875 29.762 -0.109 0.000 1.389 432 H HN 0.284 nan 8.280 nan 0.000 0.511 433 G N -1.982 106.706 108.800 -0.186 0.000 2.663 433 G HA2 0.109 4.068 3.960 -0.002 0.000 0.686 433 G HA3 0.109 4.068 3.960 -0.002 0.000 0.686 433 G C 0.611 175.481 174.900 -0.050 0.000 1.246 433 G CA 0.208 45.165 45.100 -0.238 0.000 0.795 433 G HN 1.054 nan 8.290 nan 0.000 0.627 434 G N -1.201 107.569 108.800 -0.050 0.000 2.136 434 G HA2 0.174 4.133 3.960 -0.002 0.000 0.242 434 G HA3 0.174 4.133 3.960 -0.002 0.000 0.242 434 G C 0.868 175.784 174.900 0.026 0.000 0.989 434 G CA 1.327 46.438 45.100 0.018 0.000 0.682 434 G HN 2.765 nan 8.290 nan 0.000 0.522 435 T N -0.277 114.263 114.554 -0.022 0.000 2.919 435 T HA 0.479 4.828 4.350 -0.002 0.000 0.302 435 T C 0.830 175.562 174.700 0.052 0.000 1.031 435 T CA 0.135 62.203 62.100 -0.054 0.000 1.127 435 T CB 1.379 70.076 68.868 -0.285 0.000 0.952 435 T HN 0.890 nan 8.240 nan 0.000 0.540 436 N N 2.163 120.916 118.700 0.088 0.000 2.322 436 N HA 0.169 4.907 4.740 -0.002 0.000 0.270 436 N C 1.361 176.899 175.510 0.047 0.000 1.286 436 N CA -0.705 52.389 53.050 0.072 0.000 0.948 436 N CB -0.013 38.514 38.487 0.066 0.000 1.164 436 N HN 0.791 nan 8.380 nan 0.000 0.551 437 I N -4.291 116.217 120.570 -0.103 0.000 2.700 437 I HA -0.100 4.069 4.170 -0.002 0.000 0.261 437 I C 0.650 176.631 176.117 -0.227 0.000 1.219 437 I CA 1.173 62.353 61.300 -0.200 0.000 1.463 437 I CB -0.510 37.289 38.000 -0.335 0.000 1.092 437 I HN 0.415 nan 8.210 nan 0.000 0.452 438 H N -0.896 118.221 119.070 0.078 0.000 2.575 438 H HA 0.070 4.624 4.556 -0.002 0.000 0.267 438 H C 1.550 176.915 175.328 0.063 0.000 0.966 438 H CA 0.274 56.350 56.048 0.047 0.000 1.165 438 H CB -0.187 29.600 29.762 0.041 0.000 1.433 438 H HN 0.429 nan 8.280 nan 0.000 0.544 439 Y N 1.677 122.033 120.300 0.093 0.000 2.128 439 Y HA -0.241 4.308 4.550 -0.001 0.000 0.284 439 Y C 2.361 178.294 175.900 0.054 0.000 1.154 439 Y CA 1.208 59.355 58.100 0.078 0.000 1.149 439 Y CB -0.338 38.170 38.460 0.081 0.000 0.976 439 Y HN 0.113 nan 8.280 nan 0.000 0.505 440 L N 0.739 121.974 121.223 0.020 0.000 2.046 440 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 440 L C 2.117 178.899 176.870 -0.146 0.000 1.077 440 L CA 2.057 56.852 54.840 -0.076 0.000 0.747 440 L CB -0.855 41.210 42.059 0.011 0.000 0.896 440 L HN 0.309 nan 8.230 nan 0.000 0.432 441 E N -0.841 119.298 120.200 -0.103 0.000 2.110 441 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 441 E C 2.048 178.582 176.600 -0.110 0.000 0.988 441 E CA 0.995 57.332 56.400 -0.105 0.000 0.804 441 E CB 0.030 29.686 29.700 -0.073 0.000 0.745 441 E HN 0.285 nan 8.360 nan 0.000 0.458 442 K N 1.076 121.395 120.400 -0.134 0.000 2.097 442 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 442 K C 1.886 178.358 176.600 -0.214 0.000 1.050 442 K CA 1.011 57.206 56.287 -0.152 0.000 0.938 442 K CB -0.098 32.322 32.500 -0.134 0.000 0.718 442 K HN -0.051 nan 8.250 nan 0.000 0.442 443 K N 0.475 120.659 120.400 -0.359 0.000 2.057 443 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 443 K C 1.876 178.395 176.600 -0.135 0.000 1.050 443 K CA 1.031 57.130 56.287 -0.313 0.000 0.935 443 K CB -0.058 32.170 32.500 -0.454 0.000 0.715 443 K HN 0.040 nan 8.250 nan 0.000 0.439 444 L N 0.233 121.395 121.223 -0.103 0.000 2.141 444 L HA -0.063 4.276 4.340 -0.002 0.000 0.209 444 L C 2.542 179.405 176.870 -0.011 0.000 1.094 444 L CA 1.185 56.013 54.840 -0.020 0.000 0.763 444 L CB -0.572 41.488 42.059 0.001 0.000 0.908 444 L HN 0.408 nan 8.230 nan 0.000 0.437 445 G N 0.187 108.962 108.800 -0.042 0.000 2.432 445 G HA2 -0.082 3.876 3.960 -0.002 0.000 0.219 445 G HA3 -0.082 3.876 3.960 -0.002 0.000 0.219 445 G C 0.914 175.800 174.900 -0.023 0.000 1.135 445 G CA 0.156 45.239 45.100 -0.029 0.000 0.767 445 G HN 0.101 nan 8.290 nan 0.000 0.550 446 L N -0.423 120.779 121.223 -0.036 0.000 2.466 446 L HA 0.648 4.987 4.340 -0.002 0.000 0.257 446 L C 0.595 177.459 176.870 -0.010 0.000 1.189 446 L CA -0.011 54.814 54.840 -0.025 0.000 0.813 446 L CB 0.982 43.021 42.059 -0.033 0.000 1.118 446 L HN 0.450 nan 8.230 nan 0.000 0.471 447 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 447 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 447 Q CA 0.000 nan 55.803 nan 0.000 1.022 447 Q CB 0.000 nan 28.738 nan 0.000 1.108 447 Q HN 0.000 nan 8.270 nan 0.000 0.481