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 2w71_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 2.792 124.020 121.223 0.007 0.000 2.578 2 L HA 0.028 4.366 4.340 -0.003 0.000 0.279 2 L C 0.905 177.785 176.870 0.018 0.000 1.227 2 L CA 0.327 55.175 54.840 0.014 0.000 0.900 2 L CB -0.017 42.054 42.059 0.019 0.000 1.144 2 L HN 0.845 nan 8.230 nan 0.000 0.496 3 D N 2.384 122.796 120.400 0.021 0.000 2.117 3 D HA -0.101 4.537 4.640 -0.003 0.000 0.198 3 D C 0.559 176.876 176.300 0.028 0.000 0.982 3 D CA 1.423 55.436 54.000 0.021 0.000 0.828 3 D CB 0.378 41.190 40.800 0.020 0.000 0.967 3 D HN 0.502 nan 8.370 nan 0.000 0.464 4 K N -0.367 120.057 120.400 0.040 0.000 2.561 4 K HA 0.356 4.675 4.320 -0.003 0.000 0.254 4 K C -1.626 175.011 176.600 0.061 0.000 0.942 4 K CA -0.823 55.492 56.287 0.047 0.000 0.818 4 K CB 1.208 33.738 32.500 0.050 0.000 1.306 4 K HN 0.183 nan 8.250 nan 0.000 0.435 5 I N 0.329 120.929 120.570 0.050 0.000 2.785 5 I HA 0.557 4.725 4.170 -0.003 0.000 0.302 5 I C -1.114 175.026 176.117 0.038 0.000 1.069 5 I CA -1.067 60.263 61.300 0.051 0.000 1.045 5 I CB 2.194 40.222 38.000 0.046 0.000 1.236 5 I HN 0.193 nan 8.210 nan 0.000 0.429 6 V N 5.825 125.752 119.914 0.022 0.000 2.432 6 V HA 0.327 4.445 4.120 -0.003 0.000 0.275 6 V C 0.297 176.409 176.094 0.030 0.000 1.043 6 V CA -0.274 62.034 62.300 0.013 0.000 0.925 6 V CB 1.218 33.022 31.823 -0.033 0.000 0.985 6 V HN 0.505 nan 8.190 nan 0.000 0.466 7 I N 4.758 125.347 120.570 0.033 0.000 2.269 7 I HA 0.322 4.490 4.170 -0.003 0.000 0.293 7 I C 0.918 177.039 176.117 0.007 0.000 1.106 7 I CA -0.040 61.258 61.300 -0.003 0.000 1.248 7 I CB 1.007 38.981 38.000 -0.043 0.000 1.444 7 I HN 0.671 nan 8.210 nan 0.000 0.497 8 A N 6.159 128.991 122.820 0.020 0.000 3.118 8 A HA 0.343 4.661 4.320 -0.003 0.000 0.256 8 A C 0.158 177.710 177.584 -0.055 0.000 1.667 8 A CA 0.018 52.070 52.037 0.025 0.000 1.338 8 A CB -0.577 18.486 19.000 0.105 0.000 1.127 8 A HN 0.775 nan 8.150 nan 0.000 0.634 9 N N 0.072 118.685 118.700 -0.145 0.000 3.449 9 N HA 0.423 5.161 4.740 -0.003 0.000 0.312 9 N C -0.975 174.240 175.510 -0.492 0.000 1.557 9 N CA -0.383 52.461 53.050 -0.344 0.000 0.864 9 N CB 1.300 39.620 38.487 -0.279 0.000 1.799 9 N HN 0.653 nan 8.380 nan 0.000 0.554 10 R N -0.924 119.222 120.500 -0.591 0.000 2.810 10 R HA 0.713 5.051 4.340 -0.003 0.000 0.266 10 R C 0.543 176.519 176.300 -0.539 0.000 1.061 10 R CA -0.017 55.742 56.100 -0.569 0.000 0.943 10 R CB 0.193 29.980 30.300 -0.854 0.000 1.237 10 R HN 0.676 nan 8.270 nan 0.000 0.459 11 G N 1.028 109.483 108.800 -0.575 0.000 2.566 11 G HA2 -0.464 3.494 3.960 -0.003 0.000 0.280 11 G HA3 -0.464 3.494 3.960 -0.003 0.000 0.280 11 G C 0.651 175.158 174.900 -0.656 0.000 1.225 11 G CA 1.045 45.568 45.100 -0.963 0.000 0.966 11 G HN 1.007 nan 8.290 nan 0.000 0.560 12 E N -0.339 119.667 120.200 -0.324 0.000 2.106 12 E HA 0.062 4.410 4.350 -0.003 0.000 0.192 12 E C 2.471 178.968 176.600 -0.171 0.000 0.984 12 E CA 1.980 58.329 56.400 -0.084 0.000 0.806 12 E CB -0.155 29.552 29.700 0.012 0.000 0.750 12 E HN 0.761 nan 8.360 nan 0.000 0.458 13 I N 0.829 121.252 120.570 -0.246 0.000 2.439 13 I HA -0.012 4.156 4.170 -0.003 0.000 0.251 13 I C 2.191 178.070 176.117 -0.397 0.000 1.139 13 I CA 1.165 62.281 61.300 -0.307 0.000 1.438 13 I CB -0.597 37.020 38.000 -0.637 0.000 1.085 13 I HN 0.236 nan 8.210 nan 0.000 0.427 14 A N 0.057 122.562 122.820 -0.526 0.000 1.902 14 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 14 A C 2.224 179.489 177.584 -0.532 0.000 1.181 14 A CA 1.882 53.495 52.037 -0.708 0.000 0.623 14 A CB -1.059 17.145 19.000 -1.326 0.000 0.818 14 A HN 0.478 nan 8.150 nan 0.000 0.443 15 L N -0.260 120.746 121.223 -0.362 0.000 2.056 15 L HA -0.085 4.253 4.340 -0.003 0.000 0.207 15 L C 2.392 179.199 176.870 -0.104 0.000 1.078 15 L CA 2.414 57.180 54.840 -0.123 0.000 0.749 15 L CB -0.640 41.393 42.059 -0.043 0.000 0.901 15 L HN 0.412 nan 8.230 nan 0.000 0.433 16 R N 0.141 120.568 120.500 -0.122 0.000 2.096 16 R HA -0.173 4.165 4.340 -0.003 0.000 0.240 16 R C 2.122 178.361 176.300 -0.101 0.000 1.139 16 R CA 2.369 58.428 56.100 -0.069 0.000 0.952 16 R CB -0.823 29.471 30.300 -0.010 0.000 0.854 16 R HN 0.535 nan 8.270 nan 0.000 0.436 17 I N 0.122 120.573 120.570 -0.198 0.000 2.252 17 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 17 I C 2.325 178.365 176.117 -0.129 0.000 1.102 17 I CA 1.030 62.188 61.300 -0.238 0.000 1.385 17 I CB -0.307 37.427 38.000 -0.444 0.000 1.064 17 I HN 0.228 nan 8.210 nan 0.000 0.414 18 L N 0.914 122.077 121.223 -0.101 0.000 2.042 18 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 18 L C 2.793 179.654 176.870 -0.016 0.000 1.076 18 L CA 1.713 56.536 54.840 -0.027 0.000 0.749 18 L CB -0.295 41.782 42.059 0.029 0.000 0.893 18 L HN 0.095 nan 8.230 nan 0.000 0.432 19 R N -0.394 120.095 120.500 -0.019 0.000 2.081 19 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 19 R C 2.355 178.653 176.300 -0.004 0.000 1.131 19 R CA 1.315 57.413 56.100 -0.004 0.000 0.960 19 R CB -0.644 29.657 30.300 0.001 0.000 0.856 19 R HN 0.562 nan 8.270 nan 0.000 0.436 20 A N 0.691 123.502 122.820 -0.013 0.000 1.908 20 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 20 A C 2.420 180.002 177.584 -0.003 0.000 1.181 20 A CA 1.563 53.595 52.037 -0.007 0.000 0.627 20 A CB -0.905 18.086 19.000 -0.015 0.000 0.818 20 A HN 0.463 nan 8.150 nan 0.000 0.445 21 C N -0.707 118.588 119.300 -0.008 0.000 2.413 21 C HA -0.107 4.351 4.460 -0.003 0.000 0.277 21 C C 2.731 177.724 174.990 0.005 0.000 1.228 21 C CA 1.330 60.349 59.018 0.002 0.000 1.731 21 C CB -1.041 26.700 27.740 0.002 0.000 2.042 21 C HN 0.607 nan 8.230 nan 0.000 0.468 22 K N 0.505 120.908 120.400 0.005 0.000 2.032 22 K HA -0.202 4.116 4.320 -0.003 0.000 0.209 22 K C 1.936 178.540 176.600 0.007 0.000 1.048 22 K CA 1.642 57.933 56.287 0.007 0.000 0.927 22 K CB -0.325 32.179 32.500 0.008 0.000 0.712 22 K HN 0.607 nan 8.250 nan 0.000 0.441 23 E N 0.472 120.676 120.200 0.007 0.000 2.118 23 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 23 E C 1.690 178.294 176.600 0.007 0.000 0.992 23 E CA 0.969 57.374 56.400 0.008 0.000 0.804 23 E CB 0.001 29.706 29.700 0.008 0.000 0.741 23 E HN 0.252 nan 8.360 nan 0.000 0.458 24 L N -0.613 120.614 121.223 0.007 0.000 2.592 24 L HA 0.172 4.510 4.340 -0.003 0.000 0.227 24 L C 1.189 178.063 176.870 0.007 0.000 1.127 24 L CA 0.194 55.038 54.840 0.007 0.000 0.884 24 L CB 0.256 42.319 42.059 0.007 0.000 1.065 24 L HN 0.258 nan 8.230 nan 0.000 0.457 25 G N 1.161 109.965 108.800 0.008 0.000 2.160 25 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.251 25 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.251 25 G C 0.180 175.085 174.900 0.010 0.000 1.008 25 G CA -0.088 45.017 45.100 0.008 0.000 0.724 25 G HN 0.325 nan 8.290 nan 0.000 0.514 26 I N 0.713 121.290 120.570 0.011 0.000 2.371 26 I HA 0.235 4.403 4.170 -0.003 0.000 0.290 26 I C 0.951 177.078 176.117 0.016 0.000 1.028 26 I CA -0.541 60.767 61.300 0.015 0.000 1.345 26 I CB 0.908 38.918 38.000 0.016 0.000 1.407 26 I HN 0.001 nan 8.210 nan 0.000 0.501 27 K N 4.280 124.692 120.400 0.019 0.000 2.355 27 K HA 0.216 4.534 4.320 -0.003 0.000 0.270 27 K C 0.083 176.698 176.600 0.025 0.000 1.003 27 K CA -0.090 56.210 56.287 0.021 0.000 0.957 27 K CB 0.491 33.004 32.500 0.022 0.000 0.939 27 K HN 0.671 nan 8.250 nan 0.000 0.482 28 T N -1.832 112.737 114.554 0.025 0.000 2.829 28 T HA 0.477 4.825 4.350 -0.003 0.000 0.280 28 T C -0.411 174.309 174.700 0.034 0.000 0.999 28 T CA -0.986 61.132 62.100 0.031 0.000 0.983 28 T CB 1.277 70.166 68.868 0.034 0.000 0.968 28 T HN 0.144 nan 8.240 nan 0.000 0.446 29 V N 2.151 122.089 119.914 0.040 0.000 2.378 29 V HA 0.706 4.824 4.120 -0.003 0.000 0.288 29 V C 0.327 176.456 176.094 0.059 0.000 1.016 29 V CA -1.038 61.285 62.300 0.039 0.000 0.840 29 V CB 1.107 32.947 31.823 0.030 0.000 0.994 29 V HN 1.242 nan 8.190 nan 0.000 0.431 30 A N 5.372 128.231 122.820 0.065 0.000 2.294 30 A HA 0.695 5.013 4.320 -0.003 0.000 0.316 30 A C -0.074 177.586 177.584 0.127 0.000 1.359 30 A CA -0.474 51.629 52.037 0.110 0.000 0.956 30 A CB 0.587 19.560 19.000 -0.046 0.000 1.155 30 A HN 1.183 nan 8.150 nan 0.000 0.544 31 V N 2.254 122.234 119.914 0.109 0.000 2.498 31 V HA 0.772 4.890 4.120 -0.003 0.000 0.279 31 V C -0.332 175.821 176.094 0.100 0.000 1.048 31 V CA -0.291 62.015 62.300 0.009 0.000 0.967 31 V CB 0.160 31.950 31.823 -0.054 0.000 0.988 31 V HN 1.078 nan 8.190 nan 0.000 0.473 32 H N 1.462 120.496 119.070 -0.060 0.000 3.012 32 H HA 0.777 5.331 4.556 -0.003 0.000 0.367 32 H C -0.134 175.042 175.328 -0.254 0.000 1.211 32 H CA -0.173 55.842 56.048 -0.055 0.000 1.139 32 H CB 1.088 30.870 29.762 0.033 0.000 1.838 32 H HN 0.914 nan 8.280 nan 0.000 0.550 33 S N 0.662 116.219 115.700 -0.238 0.000 2.608 33 S HA 0.064 4.532 4.470 -0.003 0.000 0.261 33 S C 1.309 175.976 174.600 0.111 0.000 1.314 33 S CA -0.106 57.984 58.200 -0.183 0.000 0.992 33 S CB 0.793 63.929 63.200 -0.106 0.000 0.935 33 S HN 1.085 nan 8.310 nan 0.000 0.564 34 S N 0.623 116.339 115.700 0.026 0.000 2.469 34 S HA -0.053 4.415 4.470 -0.003 0.000 0.238 34 S C 1.613 176.283 174.600 0.116 0.000 0.998 34 S CA 0.560 58.807 58.200 0.077 0.000 0.957 34 S CB -0.922 62.278 63.200 -0.000 0.000 0.764 34 S HN 1.134 nan 8.310 nan 0.000 0.514 35 A N 0.658 123.563 122.820 0.140 0.000 2.218 35 A HA 0.226 4.544 4.320 -0.003 0.000 0.209 35 A C 1.124 178.882 177.584 0.290 0.000 1.168 35 A CA 0.489 52.661 52.037 0.224 0.000 0.804 35 A CB 0.035 19.201 19.000 0.276 0.000 0.834 35 A HN 0.397 nan 8.150 nan 0.000 0.482 36 D N -0.889 119.671 120.400 0.268 0.000 2.538 36 D HA 0.170 4.808 4.640 -0.003 0.000 0.231 36 D C 1.389 177.694 176.300 0.008 0.000 1.229 36 D CA -0.069 54.069 54.000 0.230 0.000 0.828 36 D CB 0.124 41.094 40.800 0.283 0.000 1.035 36 D HN 0.331 nan 8.370 nan 0.000 0.495 37 R N 0.265 120.734 120.500 -0.051 0.000 2.152 37 R HA -0.045 4.293 4.340 -0.003 0.000 0.232 37 R C 0.366 176.582 176.300 -0.140 0.000 1.117 37 R CA 0.894 56.827 56.100 -0.277 0.000 0.981 37 R CB 0.241 30.493 30.300 -0.080 0.000 0.870 37 R HN 0.052 nan 8.270 nan 0.000 0.451 38 D N 0.268 120.703 120.400 0.058 0.000 2.402 38 D HA 0.093 4.731 4.640 -0.003 0.000 0.216 38 D C 0.119 176.597 176.300 0.296 0.000 1.128 38 D CA -0.011 54.100 54.000 0.186 0.000 0.833 38 D CB 0.315 41.284 40.800 0.281 0.000 0.971 38 D HN 0.112 nan 8.370 nan 0.000 0.503 39 L N 1.418 122.745 121.223 0.173 0.000 2.514 39 L HA -0.047 4.291 4.340 -0.003 0.000 0.280 39 L C 2.082 178.992 176.870 0.067 0.000 1.223 39 L CA 0.197 55.108 54.840 0.118 0.000 0.864 39 L CB 0.928 43.031 42.059 0.074 0.000 1.118 39 L HN -0.109 nan 8.230 nan 0.000 0.494 40 K N 2.357 122.832 120.400 0.124 0.000 2.044 40 K HA -0.255 4.063 4.320 -0.003 0.000 0.210 40 K C 2.082 178.689 176.600 0.012 0.000 1.049 40 K CA 2.035 58.362 56.287 0.066 0.000 0.927 40 K CB -0.120 32.442 32.500 0.103 0.000 0.713 40 K HN 0.836 nan 8.250 nan 0.000 0.443 41 H N -0.350 118.698 119.070 -0.038 0.000 2.423 41 H HA -0.044 4.510 4.556 -0.003 0.000 0.297 41 H C 1.887 177.190 175.328 -0.042 0.000 1.075 41 H CA 1.268 57.286 56.048 -0.050 0.000 1.342 41 H CB -0.506 29.210 29.762 -0.076 0.000 1.395 41 H HN 0.057 nan 8.280 nan 0.000 0.530 42 V N 1.929 121.369 119.914 -0.790 0.000 2.343 42 V HA -0.242 3.877 4.120 -0.003 0.000 0.247 42 V C 3.100 179.039 176.094 -0.258 0.000 1.051 42 V CA 1.628 63.593 62.300 -0.558 0.000 1.036 42 V CB -0.627 30.898 31.823 -0.496 0.000 0.654 42 V HN 0.293 nan 8.190 nan 0.000 0.451 43 L N -0.874 120.240 121.223 -0.183 0.000 2.201 43 L HA -0.111 4.227 4.340 -0.003 0.000 0.212 43 L C 2.125 178.942 176.870 -0.090 0.000 1.105 43 L CA 1.225 55.995 54.840 -0.117 0.000 0.775 43 L CB -0.363 41.630 42.059 -0.111 0.000 0.913 43 L HN 0.317 nan 8.230 nan 0.000 0.440 44 L N -0.776 120.398 121.223 -0.082 0.000 2.554 44 L HA 0.221 4.560 4.340 -0.003 0.000 0.225 44 L C 1.352 178.204 176.870 -0.030 0.000 1.104 44 L CA -0.475 54.339 54.840 -0.044 0.000 0.866 44 L CB -0.155 41.893 42.059 -0.019 0.000 1.047 44 L HN 0.092 nan 8.230 nan 0.000 0.468 45 A N 0.068 122.859 122.820 -0.047 0.000 2.386 45 A HA 0.039 4.357 4.320 -0.003 0.000 0.248 45 A C 0.745 178.322 177.584 -0.013 0.000 1.082 45 A CA -0.269 51.756 52.037 -0.020 0.000 0.789 45 A CB 0.252 19.234 19.000 -0.031 0.000 1.025 45 A HN 0.157 nan 8.150 nan 0.000 0.490 46 D N 0.364 120.766 120.400 0.002 0.000 2.144 46 D HA -0.034 4.605 4.640 -0.003 0.000 0.200 46 D C 0.254 176.558 176.300 0.006 0.000 0.978 46 D CA 1.451 55.454 54.000 0.005 0.000 0.833 46 D CB 0.287 41.093 40.800 0.011 0.000 0.961 46 D HN 0.735 nan 8.370 nan 0.000 0.470 47 E N -0.719 119.487 120.200 0.011 0.000 2.340 47 E HA 0.382 4.730 4.350 -0.003 0.000 0.273 47 E C -0.749 175.864 176.600 0.023 0.000 0.891 47 E CA -0.552 55.858 56.400 0.016 0.000 0.757 47 E CB 2.585 32.297 29.700 0.020 0.000 1.231 47 E HN -0.038 nan 8.360 nan 0.000 0.439 48 T N -1.751 112.824 114.554 0.036 0.000 2.900 48 T HA 0.692 5.040 4.350 -0.003 0.000 0.295 48 T C -0.825 173.910 174.700 0.058 0.000 1.044 48 T CA -0.705 61.444 62.100 0.083 0.000 0.995 48 T CB 1.286 70.229 68.868 0.125 0.000 1.072 48 T HN 0.142 nan 8.240 nan 0.000 0.473 49 V N 1.796 121.707 119.914 -0.005 0.000 2.569 49 V HA 0.417 4.535 4.120 -0.003 0.000 0.301 49 V C 0.165 175.994 176.094 -0.441 0.000 1.044 49 V CA -1.201 61.019 62.300 -0.134 0.000 0.874 49 V CB 1.481 33.243 31.823 -0.100 0.000 1.002 49 V HN 1.291 nan 8.190 nan 0.000 0.424 50 C N 6.876 125.886 119.300 -0.483 0.000 2.555 50 C HA 0.424 4.882 4.460 -0.003 0.000 0.385 50 C C 1.710 176.473 174.990 -0.378 0.000 1.296 50 C CA -0.237 58.384 59.018 -0.661 0.000 1.757 50 C CB -1.332 26.211 27.740 -0.329 0.000 2.445 50 C HN 0.885 nan 8.230 nan 0.000 0.571 51 I N 4.319 124.647 120.570 -0.404 0.000 3.883 51 I HA 0.513 4.681 4.170 -0.003 0.000 0.326 51 I C 0.861 176.823 176.117 -0.258 0.000 1.283 51 I CA 0.472 61.598 61.300 -0.291 0.000 1.161 51 I CB -0.431 37.390 38.000 -0.298 0.000 1.012 51 I HN 0.757 nan 8.210 nan 0.000 0.421 52 G N 1.386 110.030 108.800 -0.260 0.000 2.324 52 G HA2 0.242 4.200 3.960 -0.003 0.000 0.293 52 G HA3 0.242 4.200 3.960 -0.003 0.000 0.293 52 G C -3.294 171.500 174.900 -0.178 0.000 1.297 52 G CA -0.717 44.265 45.100 -0.197 0.000 0.853 52 G HN -0.108 nan 8.290 nan 0.000 0.535 53 P HA 0.400 nan 4.420 nan 0.000 0.277 53 P C 1.209 178.406 177.300 -0.171 0.000 1.276 53 P CA 0.744 63.763 63.100 -0.135 0.000 0.788 53 P CB 0.753 32.385 31.700 -0.114 0.000 1.114 54 A N 0.039 122.703 122.820 -0.261 0.000 1.883 54 A HA -0.037 4.281 4.320 -0.003 0.000 0.217 54 A C -1.111 176.303 177.584 -0.283 0.000 1.186 54 A CA 1.467 53.240 52.037 -0.441 0.000 0.624 54 A CB -2.643 15.594 19.000 -1.272 0.000 0.822 54 A HN 0.531 nan 8.150 nan 0.000 0.444 55 P HA 0.126 nan 4.420 nan 0.000 0.264 55 P C 0.615 177.974 177.300 0.099 0.000 1.193 55 P CA 0.447 63.528 63.100 -0.032 0.000 0.763 55 P CB 0.834 32.521 31.700 -0.021 0.000 0.810 56 S N 2.125 117.997 115.700 0.286 0.000 2.387 56 S HA -0.160 4.309 4.470 -0.003 0.000 0.230 56 S C 1.894 176.588 174.600 0.156 0.000 1.035 56 S CA 1.319 59.735 58.200 0.360 0.000 1.014 56 S CB -0.788 62.780 63.200 0.613 0.000 0.836 56 S HN 0.454 nan 8.310 nan 0.000 0.466 57 V N 1.505 121.492 119.914 0.121 0.000 2.453 57 V HA -0.170 3.948 4.120 -0.003 0.000 0.252 57 V C 1.595 177.687 176.094 -0.002 0.000 1.068 57 V CA 1.813 64.148 62.300 0.060 0.000 1.070 57 V CB -0.327 31.527 31.823 0.050 0.000 0.664 57 V HN 0.423 nan 8.190 nan 0.000 0.461 58 K N -0.660 119.722 120.400 -0.030 0.000 2.374 58 K HA 0.154 4.472 4.320 -0.003 0.000 0.196 58 K C 1.464 177.977 176.600 -0.146 0.000 1.023 58 K CA 0.690 56.931 56.287 -0.076 0.000 1.103 58 K CB 0.427 32.885 32.500 -0.069 0.000 0.848 58 K HN 0.733 nan 8.250 nan 0.000 0.528 59 S N -0.875 114.706 115.700 -0.198 0.000 3.517 59 S HA 0.019 4.487 4.470 -0.003 0.000 0.173 59 S C 1.448 175.762 174.600 -0.476 0.000 0.785 59 S CA -0.347 57.607 58.200 -0.410 0.000 0.932 59 S CB -0.605 62.236 63.200 -0.597 0.000 1.213 59 S HN 0.100 nan 8.310 nan 0.000 0.772 60 Y N 2.223 122.341 120.300 -0.302 0.000 2.574 60 Y HA 0.386 4.934 4.550 -0.003 0.000 0.294 60 Y C 1.685 177.353 175.900 -0.387 0.000 1.142 60 Y CA 0.384 58.152 58.100 -0.554 0.000 1.314 60 Y CB -0.459 37.212 38.460 -1.316 0.000 0.991 60 Y HN 0.235 nan 8.280 nan 0.000 0.555 61 L N -0.397 120.774 121.223 -0.086 0.000 2.808 61 L HA 0.159 4.497 4.340 -0.003 0.000 0.246 61 L C 0.493 177.299 176.870 -0.107 0.000 1.153 61 L CA -0.140 54.668 54.840 -0.053 0.000 0.956 61 L CB 0.040 42.144 42.059 0.075 0.000 1.270 61 L HN -0.012 nan 8.230 nan 0.000 0.528 62 N N 1.511 120.127 118.700 -0.140 0.000 2.555 62 N HA 0.180 4.918 4.740 -0.003 0.000 0.244 62 N C 0.988 176.435 175.510 -0.106 0.000 1.114 62 N CA 0.098 53.082 53.050 -0.111 0.000 0.963 62 N CB 0.584 38.997 38.487 -0.124 0.000 1.276 62 N HN 0.184 nan 8.380 nan 0.000 0.510 63 I N 3.979 124.510 120.570 -0.065 0.000 2.127 63 I HA -0.193 3.976 4.170 -0.003 0.000 0.241 63 I C -0.687 175.473 176.117 0.072 0.000 1.075 63 I CA 1.081 62.399 61.300 0.030 0.000 1.334 63 I CB -0.991 37.090 38.000 0.136 0.000 1.040 63 I HN 0.397 nan 8.210 nan 0.000 0.405 64 P HA -0.184 nan 4.420 nan 0.000 0.216 64 P C 1.426 178.729 177.300 0.004 0.000 1.150 64 P CA 1.880 64.998 63.100 0.029 0.000 0.837 64 P CB -0.039 31.669 31.700 0.013 0.000 0.786 65 A N -0.910 121.891 122.820 -0.031 0.000 1.930 65 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 65 A C 2.188 179.733 177.584 -0.064 0.000 1.175 65 A CA 1.280 53.281 52.037 -0.061 0.000 0.627 65 A CB -1.517 17.420 19.000 -0.104 0.000 0.815 65 A HN 0.110 nan 8.150 nan 0.000 0.443 66 I N -0.383 120.156 120.570 -0.053 0.000 2.202 66 I HA -0.235 3.933 4.170 -0.003 0.000 0.242 66 I C 2.268 178.367 176.117 -0.029 0.000 1.091 66 I CA 1.231 62.510 61.300 -0.034 0.000 1.368 66 I CB -0.319 37.682 38.000 0.002 0.000 1.058 66 I HN 0.279 nan 8.210 nan 0.000 0.410 67 I N 0.092 120.670 120.570 0.014 0.000 2.226 67 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 67 I C 2.642 178.754 176.117 -0.009 0.000 1.100 67 I CA 1.219 62.494 61.300 -0.042 0.000 1.374 67 I CB -0.315 37.719 38.000 0.056 0.000 1.057 67 I HN 0.148 nan 8.210 nan 0.000 0.413 68 S N 0.710 116.419 115.700 0.014 0.000 2.359 68 S HA -0.207 4.261 4.470 -0.003 0.000 0.224 68 S C 2.268 176.876 174.600 0.013 0.000 1.035 68 S CA 1.453 59.668 58.200 0.025 0.000 1.018 68 S CB -0.391 62.811 63.200 0.005 0.000 0.876 68 S HN 0.558 nan 8.310 nan 0.000 0.448 69 A N 1.508 124.313 122.820 -0.026 0.000 1.902 69 A HA 0.056 4.374 4.320 -0.003 0.000 0.217 69 A C 2.356 179.932 177.584 -0.014 0.000 1.181 69 A CA 1.802 53.820 52.037 -0.032 0.000 0.623 69 A CB -1.102 17.860 19.000 -0.064 0.000 0.818 69 A HN 0.530 nan 8.150 nan 0.000 0.443 70 A N -0.380 122.399 122.820 -0.069 0.000 1.933 70 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 70 A C 1.926 179.640 177.584 0.217 0.000 1.175 70 A CA 1.686 53.665 52.037 -0.096 0.000 0.628 70 A CB -0.452 18.140 19.000 -0.680 0.000 0.814 70 A HN 0.656 nan 8.150 nan 0.000 0.444 71 E N -0.704 119.660 120.200 0.273 0.000 2.046 71 E HA -0.081 4.267 4.350 -0.003 0.000 0.190 71 E C 1.925 178.613 176.600 0.147 0.000 0.982 71 E CA 1.017 57.600 56.400 0.304 0.000 0.800 71 E CB -0.209 29.633 29.700 0.237 0.000 0.756 71 E HN 0.674 nan 8.360 nan 0.000 0.449 72 I N 1.350 121.974 120.570 0.091 0.000 2.394 72 I HA -0.201 3.967 4.170 -0.003 0.000 0.251 72 I C 2.159 178.306 176.117 0.050 0.000 1.136 72 I CA 1.448 62.779 61.300 0.053 0.000 1.425 72 I CB 0.032 38.049 38.000 0.028 0.000 1.079 72 I HN 0.185 nan 8.210 nan 0.000 0.425 73 T N -2.489 112.102 114.554 0.060 0.000 3.100 73 T HA 0.223 4.572 4.350 -0.003 0.000 0.253 73 T C 1.434 176.174 174.700 0.068 0.000 1.118 73 T CA 0.387 62.519 62.100 0.053 0.000 1.058 73 T CB 0.179 69.073 68.868 0.043 0.000 0.953 73 T HN 0.533 nan 8.240 nan 0.000 0.515 74 G N 1.429 110.287 108.800 0.097 0.000 2.160 74 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.244 74 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.244 74 G C 0.261 175.231 174.900 0.117 0.000 1.022 74 G CA -0.096 45.058 45.100 0.089 0.000 0.741 74 G HN 1.128 nan 8.290 nan 0.000 0.508 75 A N -0.821 122.112 122.820 0.188 0.000 2.406 75 A HA 0.718 5.036 4.320 -0.003 0.000 0.243 75 A C 1.676 179.443 177.584 0.305 0.000 1.082 75 A CA 0.746 52.909 52.037 0.210 0.000 0.786 75 A CB 0.809 19.912 19.000 0.173 0.000 1.029 75 A HN 1.615 nan 8.150 nan 0.000 0.495 76 V N -2.660 117.391 119.914 0.229 0.000 3.645 76 V HA 0.632 4.750 4.120 -0.003 0.000 0.275 76 V C 0.575 176.842 176.094 0.288 0.000 1.356 76 V CA 0.762 63.182 62.300 0.200 0.000 1.051 76 V CB -1.008 30.855 31.823 0.068 0.000 0.828 76 V HN 1.641 nan 8.190 nan 0.000 0.441 77 A N 0.098 123.068 122.820 0.251 0.000 2.587 77 A HA 0.884 5.202 4.320 -0.003 0.000 0.293 77 A C -1.332 176.284 177.584 0.052 0.000 1.087 77 A CA -0.628 51.498 52.037 0.147 0.000 0.692 77 A CB 1.796 20.831 19.000 0.059 0.000 1.291 77 A HN 0.275 nan 8.150 nan 0.000 0.407 78 I N 1.816 122.380 120.570 -0.011 0.000 2.478 78 I HA 0.282 4.450 4.170 -0.003 0.000 0.287 78 I C -0.962 175.110 176.117 -0.075 0.000 1.042 78 I CA -0.482 60.801 61.300 -0.029 0.000 1.067 78 I CB 1.906 39.883 38.000 -0.038 0.000 1.233 78 I HN 0.732 nan 8.210 nan 0.000 0.431 79 H N 8.773 127.777 119.070 -0.110 0.000 2.594 79 H HA 0.338 4.892 4.556 -0.003 0.000 0.304 79 H C -2.045 173.225 175.328 -0.097 0.000 1.068 79 H CA -2.232 53.717 56.048 -0.164 0.000 1.308 79 H CB 1.950 31.630 29.762 -0.138 0.000 1.409 79 H HN 0.328 nan 8.280 nan 0.000 0.460 80 P HA 0.085 nan 4.420 nan 0.000 0.249 80 P C 0.856 178.260 177.300 0.174 0.000 1.229 80 P CA 0.961 64.191 63.100 0.216 0.000 0.788 80 P CB 0.722 32.597 31.700 0.292 0.000 1.072 81 G N 1.076 110.031 108.800 0.258 0.000 2.574 81 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.286 81 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.286 81 G C -0.519 174.417 174.900 0.060 0.000 1.212 81 G CA 0.560 45.643 45.100 -0.029 0.000 0.979 81 G HN 0.456 nan 8.290 nan 0.000 0.557 82 Y N -1.297 119.044 120.300 0.069 0.000 2.630 82 Y HA 0.708 5.256 4.550 -0.003 0.000 0.337 82 Y C 1.038 176.942 175.900 0.007 0.000 1.051 82 Y CA -0.478 57.652 58.100 0.049 0.000 1.121 82 Y CB 0.754 39.229 38.460 0.025 0.000 1.299 82 Y HN 2.548 nan 8.280 nan 0.000 0.498 83 G N 1.208 110.164 108.800 0.261 0.000 2.601 83 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.261 83 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.261 83 G C 0.185 175.109 174.900 0.040 0.000 1.289 83 G CA 0.566 45.681 45.100 0.026 0.000 0.920 83 G HN 1.309 nan 8.290 nan 0.000 0.571 84 F N -1.880 118.110 119.950 0.067 0.000 2.784 84 F HA -0.326 4.199 4.527 -0.003 0.000 0.231 84 F C 2.264 178.076 175.800 0.021 0.000 1.467 84 F CA 2.316 60.332 58.000 0.027 0.000 1.913 84 F CB -1.161 37.826 39.000 -0.021 0.000 0.488 84 F HN 0.429 nan 8.300 nan 0.000 0.282 85 L N 0.443 121.793 121.223 0.212 0.000 2.700 85 L HA 0.130 4.468 4.340 -0.003 0.000 0.234 85 L C 1.858 178.903 176.870 0.292 0.000 1.156 85 L CA 0.581 55.476 54.840 0.091 0.000 0.946 85 L CB -0.196 41.631 42.059 -0.387 0.000 1.216 85 L HN 0.517 nan 8.230 nan 0.000 0.493 86 S N -0.484 115.392 115.700 0.294 0.000 2.419 86 S HA -0.106 4.362 4.470 -0.003 0.000 0.233 86 S C 1.247 176.050 174.600 0.339 0.000 1.016 86 S CA 0.815 59.226 58.200 0.352 0.000 0.974 86 S CB -0.060 63.292 63.200 0.253 0.000 0.786 86 S HN 0.448 nan 8.310 nan 0.000 0.492 87 E N 1.512 121.854 120.200 0.238 0.000 2.585 87 E HA 0.222 4.571 4.350 -0.003 0.000 0.206 87 E C -0.544 176.146 176.600 0.149 0.000 1.007 87 E CA -0.230 56.278 56.400 0.180 0.000 1.028 87 E CB -0.175 29.603 29.700 0.130 0.000 1.087 87 E HN 0.438 nan 8.360 nan 0.000 0.455 88 N N 1.336 120.144 118.700 0.180 0.000 2.462 88 N HA 0.169 4.907 4.740 -0.003 0.000 0.242 88 N C 0.654 176.217 175.510 0.089 0.000 1.010 88 N CA 0.050 53.187 53.050 0.145 0.000 0.939 88 N CB 1.361 39.951 38.487 0.172 0.000 1.127 88 N HN 0.001 nan 8.380 nan 0.000 0.509 89 A N 4.478 127.319 122.820 0.034 0.000 1.933 89 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 89 A C 1.820 179.365 177.584 -0.064 0.000 1.175 89 A CA 1.206 53.219 52.037 -0.041 0.000 0.628 89 A CB -0.255 18.734 19.000 -0.018 0.000 0.814 89 A HN 0.677 nan 8.150 nan 0.000 0.444 90 N N -0.890 117.814 118.700 0.006 0.000 2.120 90 N HA -0.143 4.595 4.740 -0.003 0.000 0.188 90 N C 1.401 176.929 175.510 0.030 0.000 1.024 90 N CA 1.515 54.575 53.050 0.016 0.000 0.852 90 N CB -0.634 37.884 38.487 0.052 0.000 1.003 90 N HN 0.626 nan 8.380 nan 0.000 0.424 91 F N 1.363 121.258 119.950 -0.091 0.000 2.075 91 F HA -0.148 4.377 4.527 -0.003 0.000 0.297 91 F C 2.196 177.853 175.800 -0.238 0.000 1.113 91 F CA 1.414 59.356 58.000 -0.097 0.000 1.218 91 F CB -0.201 38.785 39.000 -0.023 0.000 0.984 91 F HN 0.048 nan 8.300 nan 0.000 0.472 92 A N -0.016 122.428 122.820 -0.628 0.000 1.917 92 A HA -0.312 4.006 4.320 -0.003 0.000 0.219 92 A C 2.125 179.324 177.584 -0.641 0.000 1.182 92 A CA 2.143 53.438 52.037 -1.238 0.000 0.633 92 A CB -1.137 17.044 19.000 -1.366 0.000 0.819 92 A HN 0.617 nan 8.150 nan 0.000 0.448 93 E N -0.614 119.367 120.200 -0.364 0.000 2.077 93 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 93 E C 2.276 178.782 176.600 -0.158 0.000 0.989 93 E CA 1.314 57.592 56.400 -0.204 0.000 0.800 93 E CB -0.146 29.481 29.700 -0.122 0.000 0.746 93 E HN 0.750 nan 8.360 nan 0.000 0.452 94 Q N -0.140 119.569 119.800 -0.152 0.000 2.084 94 Q HA -0.152 4.187 4.340 -0.003 0.000 0.202 94 Q C 2.364 178.302 176.000 -0.104 0.000 0.978 94 Q CA 1.467 57.218 55.803 -0.087 0.000 0.844 94 Q CB 0.027 28.756 28.738 -0.017 0.000 0.898 94 Q HN 0.239 nan 8.270 nan 0.000 0.426 95 V N 1.701 121.451 119.914 -0.274 0.000 2.287 95 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 95 V C 2.177 178.301 176.094 0.050 0.000 1.053 95 V CA 1.902 64.099 62.300 -0.171 0.000 1.027 95 V CB -0.501 31.113 31.823 -0.349 0.000 0.646 95 V HN 0.360 nan 8.190 nan 0.000 0.447 96 E N -0.165 120.010 120.200 -0.042 0.000 2.106 96 E HA -0.213 4.135 4.350 -0.003 0.000 0.192 96 E C 2.351 178.946 176.600 -0.008 0.000 0.984 96 E CA 0.880 57.276 56.400 -0.006 0.000 0.806 96 E CB -0.274 29.399 29.700 -0.045 0.000 0.750 96 E HN 0.491 nan 8.360 nan 0.000 0.458 97 R N 0.853 121.341 120.500 -0.020 0.000 2.096 97 R HA -0.056 4.283 4.340 -0.003 0.000 0.235 97 R C 2.061 178.362 176.300 0.002 0.000 1.127 97 R CA 1.272 57.363 56.100 -0.014 0.000 0.968 97 R CB 0.015 30.306 30.300 -0.016 0.000 0.861 97 R HN -0.040 nan 8.270 nan 0.000 0.440 98 S N -0.933 114.800 115.700 0.055 0.000 2.607 98 S HA 0.082 4.550 4.470 -0.003 0.000 0.224 98 S C 0.965 175.502 174.600 -0.104 0.000 0.969 98 S CA 0.756 59.006 58.200 0.083 0.000 0.927 98 S CB 0.677 64.059 63.200 0.304 0.000 0.772 98 S HN 0.717 nan 8.310 nan 0.000 0.533 99 G N 0.604 109.342 108.800 -0.104 0.000 2.157 99 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.239 99 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.239 99 G C -0.029 174.694 174.900 -0.295 0.000 0.982 99 G CA -0.379 44.587 45.100 -0.223 0.000 0.650 99 G HN 0.439 nan 8.290 nan 0.000 0.527 100 F N 0.279 120.213 119.950 -0.027 0.000 2.378 100 F HA 0.664 5.189 4.527 -0.003 0.000 0.325 100 F C 1.273 177.066 175.800 -0.012 0.000 1.097 100 F CA -1.068 56.922 58.000 -0.018 0.000 1.079 100 F CB 0.815 39.805 39.000 -0.016 0.000 1.240 100 F HN -0.065 nan 8.300 nan 0.000 0.519 101 I N 2.583 123.267 120.570 0.191 0.000 2.396 101 I HA 0.025 4.194 4.170 -0.003 0.000 0.289 101 I C -0.428 175.760 176.117 0.118 0.000 1.056 101 I CA -0.075 61.290 61.300 0.109 0.000 1.365 101 I CB 0.323 38.351 38.000 0.046 0.000 1.407 101 I HN 0.420 nan 8.210 nan 0.000 0.509 102 F N 7.852 127.768 119.950 -0.056 0.000 2.424 102 F HA 0.399 4.925 4.527 -0.003 0.000 0.356 102 F C 0.364 176.091 175.800 -0.121 0.000 1.110 102 F CA -0.518 57.416 58.000 -0.111 0.000 1.161 102 F CB 0.520 39.431 39.000 -0.149 0.000 1.115 102 F HN 0.280 nan 8.300 nan 0.000 0.507 103 I N 7.341 127.478 120.570 -0.721 0.000 2.270 103 I HA 0.387 4.555 4.170 -0.003 0.000 0.300 103 I C 0.608 176.189 176.117 -0.892 0.000 1.186 103 I CA 0.353 61.249 61.300 -0.674 0.000 1.431 103 I CB -0.928 36.684 38.000 -0.646 0.000 1.485 103 I HN 0.795 nan 8.210 nan 0.000 0.650 104 G N 6.361 114.847 108.800 -0.523 0.000 2.317 104 G HA2 0.286 4.244 3.960 -0.003 0.000 0.293 104 G HA3 0.286 4.244 3.960 -0.003 0.000 0.293 104 G C -3.313 171.584 174.900 -0.004 0.000 1.287 104 G CA -0.725 44.227 45.100 -0.248 0.000 0.850 104 G HN 0.120 nan 8.290 nan 0.000 0.515 105 P HA 0.335 nan 4.420 nan 0.000 0.277 105 P C -0.563 176.738 177.300 0.001 0.000 1.271 105 P CA -0.485 62.517 63.100 -0.163 0.000 0.795 105 P CB 0.507 32.021 31.700 -0.309 0.000 1.101 106 K N 0.055 120.416 120.400 -0.065 0.000 2.414 106 K HA 0.130 4.448 4.320 -0.003 0.000 0.272 106 K C 1.528 178.086 176.600 -0.070 0.000 0.993 106 K CA 0.135 56.390 56.287 -0.055 0.000 0.964 106 K CB -0.238 32.233 32.500 -0.048 0.000 0.925 106 K HN 0.483 nan 8.250 nan 0.000 0.487 107 A N 3.220 125.970 122.820 -0.117 0.000 1.917 107 A HA -0.229 4.090 4.320 -0.003 0.000 0.219 107 A C 1.938 179.489 177.584 -0.055 0.000 1.182 107 A CA 1.770 53.733 52.037 -0.124 0.000 0.633 107 A CB -0.353 18.559 19.000 -0.146 0.000 0.819 107 A HN 0.848 nan 8.150 nan 0.000 0.448 108 E N -0.949 119.228 120.200 -0.038 0.000 2.085 108 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 108 E C 2.087 178.691 176.600 0.006 0.000 0.994 108 E CA 1.716 58.107 56.400 -0.014 0.000 0.801 108 E CB -0.320 29.374 29.700 -0.011 0.000 0.743 108 E HN 0.670 nan 8.360 nan 0.000 0.453 109 T N 1.307 115.870 114.554 0.015 0.000 2.777 109 T HA -0.085 4.263 4.350 -0.003 0.000 0.266 109 T C 2.012 176.758 174.700 0.077 0.000 1.040 109 T CA 0.746 62.882 62.100 0.060 0.000 1.141 109 T CB -0.170 68.745 68.868 0.078 0.000 0.868 109 T HN 0.110 nan 8.240 nan 0.000 0.444 110 I N 0.848 121.451 120.570 0.056 0.000 2.208 110 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 110 I C 2.839 178.982 176.117 0.044 0.000 1.097 110 I CA 1.419 62.757 61.300 0.064 0.000 1.363 110 I CB -0.347 37.677 38.000 0.040 0.000 1.051 110 I HN 0.150 nan 8.210 nan 0.000 0.413 111 R N 0.131 120.645 120.500 0.024 0.000 2.066 111 R HA -0.156 4.183 4.340 -0.003 0.000 0.232 111 R C 2.327 178.638 176.300 0.019 0.000 1.131 111 R CA 1.201 57.311 56.100 0.018 0.000 0.955 111 R CB -0.541 29.764 30.300 0.008 0.000 0.851 111 R HN 0.229 nan 8.270 nan 0.000 0.432 112 L N 0.640 121.877 121.223 0.023 0.000 2.012 112 L HA -0.167 4.172 4.340 -0.003 0.000 0.210 112 L C 1.968 178.854 176.870 0.025 0.000 1.073 112 L CA 1.871 56.724 54.840 0.021 0.000 0.748 112 L CB -0.189 41.887 42.059 0.028 0.000 0.891 112 L HN 0.124 nan 8.230 nan 0.000 0.431 113 M N -1.013 118.612 119.600 0.041 0.000 2.558 113 M HA 0.154 4.632 4.480 -0.003 0.000 0.255 113 M C 2.083 178.404 176.300 0.035 0.000 1.113 113 M CA 0.962 56.289 55.300 0.045 0.000 1.097 113 M CB -1.720 30.906 32.600 0.042 0.000 1.426 113 M HN 0.388 nan 8.290 nan 0.000 0.488 114 G N -0.407 108.409 108.800 0.027 0.000 2.494 114 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.216 114 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.216 114 G C 0.501 175.394 174.900 -0.011 0.000 1.140 114 G CA -0.027 45.081 45.100 0.012 0.000 0.801 114 G HN 0.399 nan 8.290 nan 0.000 0.536 115 D N 0.185 120.580 120.400 -0.008 0.000 2.339 115 D HA 0.203 4.841 4.640 -0.003 0.000 0.241 115 D C 0.937 177.213 176.300 -0.041 0.000 1.183 115 D CA -0.288 53.697 54.000 -0.025 0.000 0.859 115 D CB 1.248 42.038 40.800 -0.017 0.000 1.067 115 D HN -0.159 nan 8.370 nan 0.000 0.484 116 K N 2.241 122.604 120.400 -0.062 0.000 2.097 116 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 116 K C 1.866 178.294 176.600 -0.286 0.000 1.049 116 K CA 0.669 56.886 56.287 -0.116 0.000 0.933 116 K CB -0.196 32.287 32.500 -0.029 0.000 0.717 116 K HN 0.286 nan 8.250 nan 0.000 0.442 117 V N 0.906 120.630 119.914 -0.316 0.000 2.261 117 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 117 V C 2.223 178.225 176.094 -0.153 0.000 1.047 117 V CA 2.210 64.321 62.300 -0.316 0.000 1.015 117 V CB -0.731 30.980 31.823 -0.187 0.000 0.642 117 V HN 0.487 nan 8.190 nan 0.000 0.446 118 S N 0.862 116.510 115.700 -0.087 0.000 2.402 118 S HA -0.116 4.352 4.470 -0.003 0.000 0.229 118 S C 2.074 176.654 174.600 -0.034 0.000 1.021 118 S CA 1.274 59.445 58.200 -0.047 0.000 0.974 118 S CB -0.512 62.672 63.200 -0.026 0.000 0.800 118 S HN 0.563 nan 8.310 nan 0.000 0.484 119 A N 2.206 125.016 122.820 -0.017 0.000 1.858 119 A HA 0.056 4.374 4.320 -0.003 0.000 0.216 119 A C 2.231 179.827 177.584 0.020 0.000 1.190 119 A CA 1.562 53.620 52.037 0.034 0.000 0.617 119 A CB -0.902 18.171 19.000 0.122 0.000 0.827 119 A HN 0.561 nan 8.150 nan 0.000 0.443 120 I N -0.240 120.363 120.570 0.055 0.000 2.179 120 I HA -0.286 3.882 4.170 -0.003 0.000 0.242 120 I C 2.993 179.088 176.117 -0.037 0.000 1.088 120 I CA 1.047 62.382 61.300 0.058 0.000 1.357 120 I CB -0.338 37.682 38.000 0.034 0.000 1.051 120 I HN 0.365 nan 8.210 nan 0.000 0.409 121 A N 0.755 123.547 122.820 -0.048 0.000 1.892 121 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 121 A C 2.540 180.092 177.584 -0.054 0.000 1.188 121 A CA 2.181 54.192 52.037 -0.043 0.000 0.631 121 A CB -1.003 17.974 19.000 -0.039 0.000 0.822 121 A HN 0.452 nan 8.150 nan 0.000 0.447 122 A N -1.048 121.734 122.820 -0.064 0.000 1.902 122 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 122 A C 2.197 179.711 177.584 -0.117 0.000 1.181 122 A CA 2.084 54.079 52.037 -0.071 0.000 0.623 122 A CB -0.471 18.497 19.000 -0.053 0.000 0.818 122 A HN 0.448 nan 8.150 nan 0.000 0.443 123 M N -0.552 118.924 119.600 -0.206 0.000 2.132 123 M HA -0.080 4.398 4.480 -0.003 0.000 0.263 123 M C 2.094 178.284 176.300 -0.182 0.000 1.065 123 M CA 1.861 56.975 55.300 -0.311 0.000 1.122 123 M CB -1.220 30.936 32.600 -0.739 0.000 1.365 123 M HN 0.536 nan 8.290 nan 0.000 0.411 124 K N 0.652 120.985 120.400 -0.111 0.000 2.032 124 K HA -0.214 4.104 4.320 -0.003 0.000 0.209 124 K C 2.153 178.725 176.600 -0.047 0.000 1.048 124 K CA 1.649 57.909 56.287 -0.045 0.000 0.927 124 K CB -0.078 32.418 32.500 -0.008 0.000 0.712 124 K HN 0.170 nan 8.250 nan 0.000 0.441 125 K N -0.086 120.283 120.400 -0.051 0.000 2.097 125 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 125 K C 1.820 178.387 176.600 -0.055 0.000 1.049 125 K CA 1.318 57.579 56.287 -0.043 0.000 0.933 125 K CB -0.152 32.326 32.500 -0.037 0.000 0.717 125 K HN 0.242 nan 8.250 nan 0.000 0.442 126 A N -0.063 122.710 122.820 -0.078 0.000 2.119 126 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 126 A C 1.487 179.007 177.584 -0.107 0.000 1.153 126 A CA 1.372 53.354 52.037 -0.092 0.000 0.692 126 A CB -0.386 18.545 19.000 -0.114 0.000 0.799 126 A HN 0.607 nan 8.150 nan 0.000 0.458 127 G N -2.332 106.409 108.800 -0.099 0.000 2.168 127 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.197 127 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.197 127 G C 0.080 174.911 174.900 -0.115 0.000 0.997 127 G CA -0.047 44.994 45.100 -0.098 0.000 0.658 127 G HN 0.746 nan 8.290 nan 0.000 0.513 128 V N 3.262 123.101 119.914 -0.125 0.000 2.508 128 V HA 0.395 4.513 4.120 -0.003 0.000 0.281 128 V C -1.175 174.944 176.094 0.041 0.000 1.041 128 V CA -1.143 61.106 62.300 -0.085 0.000 1.016 128 V CB 1.149 32.860 31.823 -0.186 0.000 0.984 128 V HN 0.257 nan 8.190 nan 0.000 0.478 129 P HA 0.190 nan 4.420 nan 0.000 0.271 129 P C -0.575 176.927 177.300 0.337 0.000 1.220 129 P CA -0.052 63.175 63.100 0.211 0.000 0.768 129 P CB 0.615 32.435 31.700 0.201 0.000 0.848 130 C N 2.364 121.851 119.300 0.312 0.000 2.668 130 C HA 0.420 4.878 4.460 -0.003 0.000 0.355 130 C C 0.465 175.720 174.990 0.441 0.000 1.277 130 C CA -0.655 58.594 59.018 0.386 0.000 1.787 130 C CB 1.967 29.874 27.740 0.279 0.000 2.233 130 C HN 0.357 nan 8.230 nan 0.000 0.495 131 V N 3.068 123.204 119.914 0.369 0.000 2.585 131 V HA 0.136 4.254 4.120 -0.003 0.000 0.296 131 V C -2.029 174.162 176.094 0.161 0.000 1.035 131 V CA -0.565 61.866 62.300 0.219 0.000 1.084 131 V CB 0.024 31.903 31.823 0.093 0.000 0.953 131 V HN 0.758 nan 8.190 nan 0.000 0.483 132 P HA 0.311 nan 4.420 nan 0.000 0.261 132 P C 0.295 177.629 177.300 0.056 0.000 1.183 132 P CA 0.783 63.929 63.100 0.077 0.000 0.761 132 P CB 0.410 32.132 31.700 0.036 0.000 0.785 133 G N 0.720 109.563 108.800 0.070 0.000 2.554 133 G HA2 0.320 4.278 3.960 -0.003 0.000 0.306 133 G HA3 0.320 4.278 3.960 -0.003 0.000 0.306 133 G C 0.718 175.661 174.900 0.072 0.000 1.320 133 G CA -0.011 45.136 45.100 0.079 0.000 0.800 133 G HN 0.294 nan 8.290 nan 0.000 0.481 134 S N -0.579 115.176 115.700 0.092 0.000 2.423 134 S HA 0.026 4.495 4.470 -0.003 0.000 0.231 134 S C 0.614 175.251 174.600 0.062 0.000 1.014 134 S CA 1.492 59.735 58.200 0.073 0.000 0.965 134 S CB -0.202 63.054 63.200 0.093 0.000 0.785 134 S HN 0.753 nan 8.310 nan 0.000 0.495 135 D N 1.692 122.131 120.400 0.065 0.000 2.699 135 D HA -0.036 4.602 4.640 -0.003 0.000 0.239 135 D C 0.355 176.666 176.300 0.019 0.000 1.136 135 D CA 1.344 55.364 54.000 0.032 0.000 0.668 135 D CB -1.663 39.156 40.800 0.031 0.000 1.060 135 D HN 0.914 nan 8.370 nan 0.000 0.429 136 G N -0.639 108.174 108.800 0.021 0.000 2.352 136 G HA2 0.308 4.266 3.960 -0.003 0.000 0.302 136 G HA3 0.308 4.266 3.960 -0.003 0.000 0.302 136 G C -3.198 171.737 174.900 0.058 0.000 1.370 136 G CA -0.838 44.274 45.100 0.019 0.000 0.918 136 G HN -0.011 nan 8.290 nan 0.000 0.610 137 P HA 0.414 nan 4.420 nan 0.000 0.275 137 P C -0.026 177.318 177.300 0.073 0.000 1.228 137 P CA -0.206 62.943 63.100 0.081 0.000 0.786 137 P CB 0.935 32.669 31.700 0.058 0.000 0.927 138 L N 1.906 123.177 121.223 0.080 0.000 2.349 138 L HA 0.422 4.760 4.340 -0.003 0.000 0.275 138 L C 1.511 178.407 176.870 0.044 0.000 1.115 138 L CA -0.172 54.702 54.840 0.056 0.000 0.820 138 L CB 0.563 42.652 42.059 0.051 0.000 1.135 138 L HN 0.496 nan 8.230 nan 0.000 0.445 139 G N 0.958 109.779 108.800 0.035 0.000 2.531 139 G HA2 0.166 4.124 3.960 -0.003 0.000 0.281 139 G HA3 0.166 4.124 3.960 -0.003 0.000 0.281 139 G C -0.120 174.796 174.900 0.026 0.000 1.382 139 G CA -0.280 44.838 45.100 0.029 0.000 1.045 139 G HN 0.645 nan 8.290 nan 0.000 0.533 140 D N -0.973 119.440 120.400 0.022 0.000 2.354 140 D HA 0.061 4.699 4.640 -0.003 0.000 0.209 140 D C 0.330 176.641 176.300 0.019 0.000 1.015 140 D CA 0.039 54.051 54.000 0.020 0.000 0.867 140 D CB 0.317 41.128 40.800 0.018 0.000 0.933 140 D HN 0.238 nan 8.370 nan 0.000 0.520 141 D N 1.191 121.603 120.400 0.019 0.000 2.367 141 D HA -0.045 4.593 4.640 -0.003 0.000 0.255 141 D C 1.035 177.347 176.300 0.020 0.000 1.300 141 D CA -0.041 53.970 54.000 0.018 0.000 0.959 141 D CB 0.583 41.393 40.800 0.017 0.000 1.064 141 D HN -0.081 nan 8.370 nan 0.000 0.509 142 M N 2.301 121.913 119.600 0.020 0.000 2.460 142 M HA -0.100 4.378 4.480 -0.003 0.000 0.263 142 M C 0.979 177.294 176.300 0.025 0.000 1.071 142 M CA 0.769 56.083 55.300 0.024 0.000 1.096 142 M CB -0.239 32.374 32.600 0.023 0.000 1.408 142 M HN 0.362 nan 8.290 nan 0.000 0.463 143 D N 0.171 120.584 120.400 0.022 0.000 2.183 143 D HA -0.092 4.546 4.640 -0.003 0.000 0.203 143 D C 1.898 178.210 176.300 0.020 0.000 0.969 143 D CA 0.971 54.984 54.000 0.021 0.000 0.842 143 D CB 0.038 40.848 40.800 0.018 0.000 0.957 143 D HN 0.378 nan 8.370 nan 0.000 0.484 144 K N 0.487 120.898 120.400 0.019 0.000 2.062 144 K HA -0.025 4.293 4.320 -0.003 0.000 0.205 144 K C 1.780 178.389 176.600 0.016 0.000 1.051 144 K CA 0.555 56.852 56.287 0.017 0.000 0.941 144 K CB 0.099 32.609 32.500 0.017 0.000 0.719 144 K HN -0.031 nan 8.250 nan 0.000 0.440 145 N N 1.043 119.754 118.700 0.020 0.000 2.166 145 N HA -0.113 4.625 4.740 -0.003 0.000 0.186 145 N C 1.623 177.143 175.510 0.017 0.000 1.019 145 N CA 1.083 54.144 53.050 0.019 0.000 0.856 145 N CB -0.059 38.444 38.487 0.026 0.000 0.993 145 N HN 0.167 nan 8.380 nan 0.000 0.426 146 R N 0.375 120.893 120.500 0.031 0.000 2.115 146 R HA 0.118 4.456 4.340 -0.003 0.000 0.226 146 R C 2.051 178.362 176.300 0.019 0.000 1.100 146 R CA 0.956 57.083 56.100 0.046 0.000 0.980 146 R CB -0.121 30.215 30.300 0.060 0.000 0.875 146 R HN 0.168 nan 8.270 nan 0.000 0.445 147 A N 1.097 123.923 122.820 0.011 0.000 1.898 147 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 147 A C 2.071 179.644 177.584 -0.019 0.000 1.181 147 A CA 1.016 53.054 52.037 0.002 0.000 0.620 147 A CB -0.327 18.677 19.000 0.008 0.000 0.819 147 A HN 0.141 nan 8.150 nan 0.000 0.442 148 I N -0.128 120.429 120.570 -0.022 0.000 2.179 148 I HA -0.272 3.896 4.170 -0.003 0.000 0.242 148 I C 2.980 179.043 176.117 -0.090 0.000 1.088 148 I CA 1.116 62.395 61.300 -0.034 0.000 1.357 148 I CB -0.342 37.650 38.000 -0.014 0.000 1.051 148 I HN 0.336 nan 8.210 nan 0.000 0.409 149 A N 0.471 123.207 122.820 -0.139 0.000 1.940 149 A HA -0.276 4.042 4.320 -0.003 0.000 0.219 149 A C 2.400 179.740 177.584 -0.408 0.000 1.176 149 A CA 1.982 53.814 52.037 -0.342 0.000 0.631 149 A CB -0.548 18.209 19.000 -0.407 0.000 0.814 149 A HN 0.375 nan 8.150 nan 0.000 0.446 150 K N -0.844 119.439 120.400 -0.196 0.000 2.062 150 K HA -0.111 4.207 4.320 -0.003 0.000 0.205 150 K C 2.349 178.905 176.600 -0.074 0.000 1.051 150 K CA 0.903 57.131 56.287 -0.098 0.000 0.941 150 K CB -0.187 32.310 32.500 -0.005 0.000 0.719 150 K HN 0.326 nan 8.250 nan 0.000 0.440 151 R N 1.109 121.571 120.500 -0.062 0.000 2.096 151 R HA -0.089 4.249 4.340 -0.003 0.000 0.235 151 R C 1.988 178.263 176.300 -0.041 0.000 1.127 151 R CA 1.334 57.413 56.100 -0.035 0.000 0.968 151 R CB -0.247 30.041 30.300 -0.021 0.000 0.861 151 R HN 0.285 nan 8.270 nan 0.000 0.440 152 I N -0.651 119.874 120.570 -0.074 0.000 2.400 152 I HA 0.088 4.256 4.170 -0.003 0.000 0.248 152 I C 0.841 176.910 176.117 -0.080 0.000 1.109 152 I CA 0.801 62.060 61.300 -0.068 0.000 1.425 152 I CB -0.150 37.802 38.000 -0.080 0.000 1.094 152 I HN 0.302 nan 8.210 nan 0.000 0.425 153 G N 0.585 109.301 108.800 -0.140 0.000 3.322 153 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.686 153 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.686 153 G C -0.677 174.166 174.900 -0.096 0.000 1.015 153 G CA -0.999 44.044 45.100 -0.096 0.000 0.826 153 G HN 0.036 nan 8.290 nan 0.000 0.538 154 Y N 2.459 122.768 120.300 0.015 0.000 2.550 154 Y HA 0.366 4.914 4.550 -0.003 0.000 0.343 154 Y C -0.364 175.553 175.900 0.029 0.000 1.245 154 Y CA -0.079 58.032 58.100 0.018 0.000 1.462 154 Y CB 0.249 38.713 38.460 0.007 0.000 1.340 154 Y HN 0.573 nan 8.280 nan 0.000 0.604 155 P HA 0.294 nan 4.420 nan 0.000 0.277 155 P C -1.089 176.333 177.300 0.203 0.000 1.240 155 P CA -0.333 62.934 63.100 0.278 0.000 0.798 155 P CB 1.365 33.199 31.700 0.222 0.000 0.979 156 V N -0.162 119.860 119.914 0.179 0.000 3.046 156 V HA 0.673 4.791 4.120 -0.003 0.000 0.316 156 V C -0.386 175.751 176.094 0.070 0.000 1.104 156 V CA -1.147 61.197 62.300 0.074 0.000 1.006 156 V CB 2.107 33.886 31.823 -0.073 0.000 1.058 156 V HN 0.557 nan 8.190 nan 0.000 0.440 157 I N 2.184 122.788 120.570 0.056 0.000 2.509 157 I HA 0.560 4.728 4.170 -0.003 0.000 0.293 157 I C -1.216 174.860 176.117 -0.067 0.000 1.020 157 I CA -0.975 60.331 61.300 0.010 0.000 1.088 157 I CB 1.730 39.799 38.000 0.116 0.000 1.267 157 I HN 0.564 nan 8.210 nan 0.000 0.430 158 I N 7.016 127.529 120.570 -0.094 0.000 2.336 158 I HA 0.419 4.587 4.170 -0.003 0.000 0.292 158 I C -0.247 175.737 176.117 -0.223 0.000 0.991 158 I CA -0.487 60.724 61.300 -0.148 0.000 1.227 158 I CB 1.008 38.959 38.000 -0.082 0.000 1.366 158 I HN 0.527 nan 8.210 nan 0.000 0.466 159 K N 3.778 123.914 120.400 -0.440 0.000 2.371 159 K HA 0.749 5.067 4.320 -0.003 0.000 0.251 159 K C -0.599 175.761 176.600 -0.400 0.000 0.934 159 K CA -0.729 55.251 56.287 -0.512 0.000 0.798 159 K CB 2.800 34.783 32.500 -0.863 0.000 1.204 159 K HN 0.706 nan 8.250 nan 0.000 0.427 160 A N 1.052 123.784 122.820 -0.147 0.000 2.401 160 A HA 0.136 4.454 4.320 -0.003 0.000 0.259 160 A C 1.054 178.701 177.584 0.106 0.000 1.103 160 A CA -0.082 51.946 52.037 -0.015 0.000 0.789 160 A CB 1.045 20.036 19.000 -0.015 0.000 1.035 160 A HN 0.760 nan 8.150 nan 0.000 0.491 161 S N 1.997 117.802 115.700 0.176 0.000 2.395 161 S HA -0.005 4.463 4.470 -0.003 0.000 0.225 161 S C 1.709 176.296 174.600 -0.021 0.000 1.027 161 S CA 1.576 59.876 58.200 0.166 0.000 0.965 161 S CB -0.285 62.986 63.200 0.119 0.000 0.812 161 S HN 1.055 nan 8.310 nan 0.000 0.482 162 G N 0.201 108.939 108.800 -0.103 0.000 2.985 162 G HA2 0.407 4.365 3.960 -0.003 0.000 0.209 162 G HA3 0.407 4.365 3.960 -0.003 0.000 0.209 162 G C 0.639 175.104 174.900 -0.725 0.000 1.165 162 G CA 0.331 45.293 45.100 -0.230 0.000 0.776 162 G HN 0.594 nan 8.290 nan 0.000 0.541 163 G N -0.720 107.612 108.800 -0.780 0.000 2.666 163 G HA2 0.621 4.579 3.960 -0.003 0.000 0.207 163 G HA3 0.621 4.579 3.960 -0.003 0.000 0.207 163 G C 0.144 174.752 174.900 -0.487 0.000 1.481 163 G CA -0.065 44.354 45.100 -1.135 0.000 1.071 163 G HN 1.112 nan 8.290 nan 0.000 0.572 164 G N -4.394 104.260 108.800 -0.244 0.000 2.352 164 G HA2 0.526 4.484 3.960 -0.003 0.000 0.305 164 G HA3 0.526 4.484 3.960 -0.003 0.000 0.305 164 G C 0.473 175.363 174.900 -0.016 0.000 1.537 164 G CA 0.653 45.698 45.100 -0.091 0.000 0.959 164 G HN 2.187 nan 8.290 nan 0.000 0.668 165 G N -0.619 108.185 108.800 0.007 0.000 2.498 165 G HA2 0.346 4.304 3.960 -0.003 0.000 0.229 165 G HA3 0.346 4.304 3.960 -0.003 0.000 0.229 165 G C 1.879 176.840 174.900 0.102 0.000 1.156 165 G CA 1.619 46.746 45.100 0.045 0.000 0.680 165 G HN 2.974 nan 8.290 nan 0.000 0.512 166 G N -0.879 107.961 108.800 0.067 0.000 2.370 166 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.174 166 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.174 166 G C 0.130 174.990 174.900 -0.067 0.000 1.002 166 G CA 0.644 45.823 45.100 0.131 0.000 0.730 166 G HN 0.788 nan 8.290 nan 0.000 0.497 167 R N 0.497 120.941 120.500 -0.094 0.000 2.442 167 R HA 0.464 4.802 4.340 -0.003 0.000 0.291 167 R C 1.210 177.527 176.300 0.028 0.000 1.069 167 R CA 0.777 56.833 56.100 -0.073 0.000 1.022 167 R CB 0.724 31.040 30.300 0.027 0.000 0.976 167 R HN 1.206 nan 8.270 nan 0.000 0.443 168 G N 3.809 112.616 108.800 0.013 0.000 2.392 168 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.290 168 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.290 168 G C -0.205 174.707 174.900 0.019 0.000 1.032 168 G CA 0.568 45.690 45.100 0.038 0.000 1.269 168 G HN 0.617 nan 8.290 nan 0.000 0.511 169 M N -0.471 119.133 119.600 0.006 0.000 2.365 169 M HA 0.786 5.264 4.480 -0.003 0.000 0.287 169 M C -0.544 175.746 176.300 -0.016 0.000 1.154 169 M CA -1.234 54.056 55.300 -0.016 0.000 0.941 169 M CB 1.963 34.549 32.600 -0.023 0.000 1.704 169 M HN 0.412 nan 8.290 nan 0.000 0.479 170 R N 1.494 121.968 120.500 -0.043 0.000 2.750 170 R HA 0.844 5.182 4.340 -0.003 0.000 0.281 170 R C -1.396 174.839 176.300 -0.107 0.000 0.972 170 R CA -1.065 54.996 56.100 -0.064 0.000 0.912 170 R CB 1.991 32.261 30.300 -0.051 0.000 1.187 170 R HN 0.557 nan 8.270 nan 0.000 0.464 171 V N 2.376 122.178 119.914 -0.187 0.000 2.530 171 V HA 0.205 4.323 4.120 -0.003 0.000 0.282 171 V C 0.106 176.105 176.094 -0.159 0.000 1.048 171 V CA -0.567 61.555 62.300 -0.296 0.000 0.997 171 V CB 1.327 32.784 31.823 -0.611 0.000 0.987 171 V HN 0.505 nan 8.190 nan 0.000 0.477 172 V N 6.350 126.222 119.914 -0.071 0.000 2.417 172 V HA 0.458 4.576 4.120 -0.003 0.000 0.291 172 V C 0.736 176.880 176.094 0.083 0.000 1.024 172 V CA -0.589 61.726 62.300 0.024 0.000 0.861 172 V CB 1.517 33.417 31.823 0.128 0.000 0.985 172 V HN 0.853 nan 8.190 nan 0.000 0.436 173 R N 2.578 123.039 120.500 -0.065 0.000 2.437 173 R HA 0.490 4.829 4.340 -0.003 0.000 0.257 173 R C 0.634 176.595 176.300 -0.564 0.000 0.927 173 R CA 0.363 56.372 56.100 -0.151 0.000 1.078 173 R CB 1.356 31.583 30.300 -0.122 0.000 1.161 173 R HN 0.845 nan 8.270 nan 0.000 0.529 174 G N -0.312 108.031 108.800 -0.761 0.000 2.451 174 G HA2 0.030 3.988 3.960 -0.003 0.000 0.292 174 G HA3 0.030 3.988 3.960 -0.003 0.000 0.292 174 G C -0.930 173.683 174.900 -0.478 0.000 1.427 174 G CA -0.620 43.899 45.100 -0.967 0.000 0.792 174 G HN -0.195 nan 8.290 nan 0.000 0.498 175 D N 0.086 120.321 120.400 -0.276 0.000 2.178 175 D HA -0.056 4.582 4.640 -0.003 0.000 0.201 175 D C 2.646 178.924 176.300 -0.036 0.000 0.980 175 D CA 1.687 55.667 54.000 -0.034 0.000 0.842 175 D CB -0.159 40.647 40.800 0.009 0.000 0.948 175 D HN 0.544 nan 8.370 nan 0.000 0.472 176 A N 0.503 123.278 122.820 -0.075 0.000 1.972 176 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 176 A C 1.852 179.410 177.584 -0.043 0.000 1.169 176 A CA 1.456 53.462 52.037 -0.053 0.000 0.635 176 A CB -0.228 18.734 19.000 -0.063 0.000 0.810 176 A HN 0.110 nan 8.150 nan 0.000 0.446 177 E N -1.277 118.890 120.200 -0.055 0.000 2.431 177 E HA 0.146 4.494 4.350 -0.003 0.000 0.200 177 E C 1.589 178.185 176.600 -0.007 0.000 0.995 177 E CA -0.025 56.352 56.400 -0.038 0.000 0.915 177 E CB -0.067 29.599 29.700 -0.057 0.000 0.930 177 E HN 0.444 nan 8.360 nan 0.000 0.496 178 L N 0.992 122.226 121.223 0.019 0.000 1.994 178 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 178 L C 2.093 178.984 176.870 0.036 0.000 1.071 178 L CA 2.101 56.977 54.840 0.061 0.000 0.745 178 L CB -0.723 41.412 42.059 0.127 0.000 0.892 178 L HN 0.143 nan 8.230 nan 0.000 0.431 179 A N -1.331 121.504 122.820 0.026 0.000 1.933 179 A HA -0.279 4.039 4.320 -0.003 0.000 0.218 179 A C 2.318 179.908 177.584 0.010 0.000 1.175 179 A CA 1.908 53.956 52.037 0.019 0.000 0.628 179 A CB -0.657 18.352 19.000 0.015 0.000 0.814 179 A HN 0.667 nan 8.150 nan 0.000 0.444 180 Q N -0.566 119.236 119.800 0.004 0.000 2.083 180 Q HA -0.091 4.247 4.340 -0.003 0.000 0.198 180 Q C 2.195 178.194 176.000 -0.003 0.000 0.969 180 Q CA 1.552 57.353 55.803 -0.002 0.000 0.838 180 Q CB -0.040 28.693 28.738 -0.009 0.000 0.900 180 Q HN 0.613 nan 8.270 nan 0.000 0.436 181 S N 0.455 116.153 115.700 -0.003 0.000 2.387 181 S HA -0.060 4.409 4.470 -0.003 0.000 0.226 181 S C 1.820 176.417 174.600 -0.006 0.000 1.026 181 S CA 0.811 59.006 58.200 -0.008 0.000 0.972 181 S CB -0.112 63.081 63.200 -0.012 0.000 0.814 181 S HN 0.352 nan 8.310 nan 0.000 0.477 182 I N 0.980 121.551 120.570 0.002 0.000 2.252 182 I HA -0.146 4.022 4.170 -0.003 0.000 0.245 182 I C 2.635 178.756 176.117 0.007 0.000 1.102 182 I CA 1.050 62.352 61.300 0.004 0.000 1.385 182 I CB -0.359 37.648 38.000 0.012 0.000 1.064 182 I HN 0.281 nan 8.210 nan 0.000 0.414 183 S N 0.512 116.217 115.700 0.008 0.000 2.383 183 S HA -0.123 4.346 4.470 -0.003 0.000 0.227 183 S C 2.095 176.701 174.600 0.008 0.000 1.026 183 S CA 1.245 59.450 58.200 0.010 0.000 0.981 183 S CB -0.117 63.088 63.200 0.008 0.000 0.818 183 S HN 0.283 nan 8.310 nan 0.000 0.472 184 M N 0.406 120.008 119.600 0.004 0.000 2.254 184 M HA -0.028 4.450 4.480 -0.003 0.000 0.265 184 M C 2.041 178.344 176.300 0.006 0.000 1.066 184 M CA 1.343 56.645 55.300 0.002 0.000 1.123 184 M CB -0.345 32.253 32.600 -0.004 0.000 1.388 184 M HN 0.281 nan 8.290 nan 0.000 0.425 185 T N -0.592 113.964 114.554 0.004 0.000 2.985 185 T HA -0.057 4.292 4.350 -0.003 0.000 0.266 185 T C 1.769 176.484 174.700 0.026 0.000 1.076 185 T CA 0.825 62.929 62.100 0.008 0.000 1.135 185 T CB -0.183 68.677 68.868 -0.014 0.000 0.890 185 T HN 0.356 nan 8.240 nan 0.000 0.480 186 R N 0.820 121.334 120.500 0.024 0.000 2.115 186 R HA 0.102 4.440 4.340 -0.003 0.000 0.226 186 R C 2.478 178.801 176.300 0.039 0.000 1.100 186 R CA 1.076 57.197 56.100 0.035 0.000 0.980 186 R CB -0.242 30.076 30.300 0.029 0.000 0.875 186 R HN 0.365 nan 8.270 nan 0.000 0.445 187 A N 0.457 123.294 122.820 0.028 0.000 1.970 187 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 187 A C 1.749 179.349 177.584 0.026 0.000 1.170 187 A CA 0.917 52.968 52.037 0.024 0.000 0.645 187 A CB -0.145 18.863 19.000 0.013 0.000 0.816 187 A HN 0.379 nan 8.150 nan 0.000 0.447 188 E N -0.197 120.023 120.200 0.032 0.000 2.107 188 E HA -0.056 4.292 4.350 -0.003 0.000 0.191 188 E C 2.215 178.860 176.600 0.075 0.000 0.982 188 E CA 0.850 57.272 56.400 0.036 0.000 0.809 188 E CB -0.186 29.537 29.700 0.038 0.000 0.756 188 E HN 0.598 nan 8.360 nan 0.000 0.459 189 A N 1.297 124.192 122.820 0.125 0.000 2.014 189 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 189 A C 1.987 179.688 177.584 0.196 0.000 1.163 189 A CA 1.034 53.216 52.037 0.241 0.000 0.652 189 A CB -0.170 18.944 19.000 0.190 0.000 0.808 189 A HN 0.003 nan 8.150 nan 0.000 0.449 190 K N -0.336 120.125 120.400 0.102 0.000 2.217 190 K HA 0.062 4.380 4.320 -0.003 0.000 0.202 190 K C 1.983 178.602 176.600 0.032 0.000 1.051 190 K CA 0.876 57.205 56.287 0.070 0.000 0.952 190 K CB -0.190 32.338 32.500 0.048 0.000 0.736 190 K HN 0.384 nan 8.250 nan 0.000 0.453 191 A N 0.429 123.251 122.820 0.004 0.000 1.930 191 A HA 0.043 4.361 4.320 -0.003 0.000 0.215 191 A C 2.064 179.586 177.584 -0.104 0.000 1.176 191 A CA 1.542 53.555 52.037 -0.039 0.000 0.632 191 A CB -0.265 18.710 19.000 -0.041 0.000 0.819 191 A HN 0.397 nan 8.150 nan 0.000 0.445 192 A N -1.622 121.079 122.820 -0.199 0.000 1.938 192 A HA 0.433 4.751 4.320 -0.003 0.000 0.207 192 A C 1.521 178.831 177.584 -0.456 0.000 1.292 192 A CA 0.649 52.417 52.037 -0.448 0.000 0.700 192 A CB -0.259 18.248 19.000 -0.822 0.000 0.947 192 A HN 0.403 nan 8.150 nan 0.000 0.476 193 F N 0.310 120.270 119.950 0.016 0.000 2.727 193 F HA 0.223 4.748 4.527 -0.003 0.000 0.302 193 F C 1.218 177.032 175.800 0.023 0.000 1.097 193 F CA 0.642 58.655 58.000 0.022 0.000 1.330 193 F CB 0.273 39.289 39.000 0.026 0.000 1.084 193 F HN 0.094 nan 8.300 nan 0.000 0.578 194 S N 0.572 116.354 115.700 0.137 0.000 3.476 194 S HA -0.273 4.195 4.470 -0.003 0.000 0.309 194 S C -0.214 174.449 174.600 0.105 0.000 1.222 194 S CA 0.813 59.069 58.200 0.093 0.000 0.922 194 S CB -1.793 61.447 63.200 0.067 0.000 1.023 194 S HN 0.557 nan 8.310 nan 0.000 0.591 195 N N 1.273 120.058 118.700 0.142 0.000 2.410 195 N HA 0.390 5.128 4.740 -0.003 0.000 0.287 195 N C -0.061 175.514 175.510 0.107 0.000 1.044 195 N CA -0.468 52.648 53.050 0.110 0.000 0.881 195 N CB 1.348 39.896 38.487 0.103 0.000 1.405 195 N HN 0.135 nan 8.380 nan 0.000 0.490 196 D N 2.875 123.322 120.400 0.078 0.000 2.340 196 D HA -0.025 4.613 4.640 -0.003 0.000 0.220 196 D C 0.556 176.896 176.300 0.067 0.000 1.039 196 D CA -0.024 54.018 54.000 0.070 0.000 0.866 196 D CB -0.112 40.720 40.800 0.053 0.000 0.913 196 D HN 0.492 nan 8.370 nan 0.000 0.523 197 M N 1.991 121.633 119.600 0.070 0.000 2.284 197 M HA 0.100 4.578 4.480 -0.003 0.000 0.351 197 M C -0.560 175.800 176.300 0.101 0.000 1.443 197 M CA 0.019 55.366 55.300 0.078 0.000 1.031 197 M CB 0.539 33.183 32.600 0.073 0.000 1.893 197 M HN -0.028 nan 8.290 nan 0.000 0.456 198 V N 3.893 123.870 119.914 0.105 0.000 3.001 198 V HA 0.822 4.940 4.120 -0.003 0.000 0.314 198 V C -1.263 174.938 176.094 0.178 0.000 1.099 198 V CA -0.867 61.492 62.300 0.099 0.000 0.989 198 V CB 1.623 33.457 31.823 0.017 0.000 1.040 198 V HN 0.904 nan 8.190 nan 0.000 0.434 199 Y N 0.675 120.982 120.300 0.011 0.000 2.669 199 Y HA 0.867 5.415 4.550 -0.003 0.000 0.335 199 Y C -0.729 175.179 175.900 0.015 0.000 1.116 199 Y CA -1.784 56.324 58.100 0.014 0.000 1.081 199 Y CB 2.154 40.623 38.460 0.016 0.000 1.297 199 Y HN 0.860 nan 8.280 nan 0.000 0.484 200 M N 1.607 121.280 119.600 0.123 0.000 2.393 200 M HA 0.498 4.976 4.480 -0.003 0.000 0.316 200 M C -1.767 174.589 176.300 0.093 0.000 1.087 200 M CA -0.239 55.072 55.300 0.019 0.000 0.937 200 M CB 2.195 34.804 32.600 0.014 0.000 1.668 200 M HN 0.966 nan 8.290 nan 0.000 0.438 201 E N 2.314 122.533 120.200 0.032 0.000 2.343 201 E HA 0.312 4.660 4.350 -0.003 0.000 0.270 201 E C -1.531 175.082 176.600 0.020 0.000 0.895 201 E CA -0.985 55.451 56.400 0.059 0.000 0.767 201 E CB 2.765 32.518 29.700 0.087 0.000 1.248 201 E HN 0.526 nan 8.360 nan 0.000 0.440 202 K N 2.003 122.399 120.400 -0.007 0.000 2.447 202 K HA -0.027 4.291 4.320 -0.003 0.000 0.281 202 K C -1.004 175.598 176.600 0.004 0.000 1.031 202 K CA 0.085 56.358 56.287 -0.025 0.000 1.019 202 K CB 0.287 32.737 32.500 -0.083 0.000 0.918 202 K HN 0.451 nan 8.250 nan 0.000 0.476 203 Y N 6.069 126.333 120.300 -0.059 0.000 2.436 203 Y HA 0.164 4.712 4.550 -0.003 0.000 0.343 203 Y C -0.681 175.188 175.900 -0.052 0.000 1.008 203 Y CA -0.415 57.660 58.100 -0.042 0.000 1.241 203 Y CB 0.377 38.831 38.460 -0.009 0.000 1.153 203 Y HN 0.414 nan 8.280 nan 0.000 0.521 204 L N 7.178 128.056 121.223 -0.576 0.000 2.281 204 L HA 0.207 4.545 4.340 -0.003 0.000 0.285 204 L C 1.171 177.653 176.870 -0.647 0.000 1.074 204 L CA -0.434 54.119 54.840 -0.478 0.000 0.817 204 L CB 1.054 42.901 42.059 -0.354 0.000 1.168 204 L HN 0.684 nan 8.230 nan 0.000 0.434 205 E N 2.324 122.326 120.200 -0.331 0.000 2.072 205 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 205 E C 0.142 176.742 176.600 0.001 0.000 0.985 205 E CA 1.369 57.680 56.400 -0.149 0.000 0.801 205 E CB 0.106 29.807 29.700 0.002 0.000 0.750 205 E HN 0.661 nan 8.360 nan 0.000 0.452 206 N N 0.783 119.483 118.700 -0.000 0.000 2.672 206 N HA 0.147 4.885 4.740 -0.003 0.000 0.295 206 N C -2.706 172.811 175.510 0.010 0.000 1.924 206 N CA -0.716 52.391 53.050 0.094 0.000 0.851 206 N CB 1.657 40.199 38.487 0.091 0.000 1.281 206 N HN 0.044 nan 8.380 nan 0.000 0.494 207 P HA 0.311 nan 4.420 nan 0.000 0.281 207 P C -0.592 176.716 177.300 0.014 0.000 1.264 207 P CA -0.416 62.667 63.100 -0.028 0.000 0.824 207 P CB 1.527 33.200 31.700 -0.046 0.000 1.092 208 R N -0.511 120.053 120.500 0.107 0.000 2.536 208 R HA 0.351 4.689 4.340 -0.003 0.000 0.279 208 R C 0.374 176.818 176.300 0.240 0.000 1.001 208 R CA -0.590 55.608 56.100 0.164 0.000 1.027 208 R CB 0.661 31.096 30.300 0.225 0.000 1.096 208 R HN 0.614 nan 8.270 nan 0.000 0.502 209 H N 1.944 121.070 119.070 0.092 0.000 2.741 209 H HA 0.290 4.844 4.556 -0.003 0.000 0.282 209 H C -1.114 174.299 175.328 0.142 0.000 1.122 209 H CA -0.617 55.495 56.048 0.106 0.000 1.293 209 H CB 0.571 30.361 29.762 0.048 0.000 1.415 209 H HN 0.119 nan 8.280 nan 0.000 0.472 210 V N 6.497 126.585 119.914 0.291 0.000 2.487 210 V HA 0.180 4.298 4.120 -0.003 0.000 0.298 210 V C -0.424 175.845 176.094 0.292 0.000 1.028 210 V CA -0.739 61.685 62.300 0.207 0.000 0.860 210 V CB 1.672 33.617 31.823 0.204 0.000 0.991 210 V HN 0.828 nan 8.190 nan 0.000 0.427 211 E N 5.279 125.566 120.200 0.146 0.000 2.256 211 E HA 0.669 5.017 4.350 -0.003 0.000 0.267 211 E C -1.535 175.183 176.600 0.198 0.000 0.892 211 E CA -0.996 55.532 56.400 0.213 0.000 0.775 211 E CB 2.619 32.339 29.700 0.033 0.000 1.207 211 E HN 0.353 nan 8.360 nan 0.000 0.420 212 I N 2.294 123.047 120.570 0.305 0.000 2.339 212 I HA 0.164 4.332 4.170 -0.003 0.000 0.290 212 I C -0.080 176.186 176.117 0.248 0.000 0.994 212 I CA -0.700 60.738 61.300 0.229 0.000 1.191 212 I CB 1.020 39.147 38.000 0.212 0.000 1.343 212 I HN 0.703 nan 8.210 nan 0.000 0.458 213 Q N 6.181 126.086 119.800 0.175 0.000 2.286 213 Q HA 0.487 4.825 4.340 -0.003 0.000 0.257 213 Q C -0.836 175.281 176.000 0.194 0.000 0.941 213 Q CA -0.220 55.678 55.803 0.158 0.000 0.912 213 Q CB 1.212 30.017 28.738 0.113 0.000 1.192 213 Q HN 0.539 nan 8.270 nan 0.000 0.410 214 V N 1.837 121.867 119.914 0.193 0.000 2.960 214 V HA 0.747 4.865 4.120 -0.003 0.000 0.315 214 V C -0.928 175.262 176.094 0.160 0.000 1.087 214 V CA -1.058 61.362 62.300 0.199 0.000 0.982 214 V CB 1.948 33.940 31.823 0.282 0.000 1.039 214 V HN 0.742 nan 8.190 nan 0.000 0.437 215 L N 2.487 123.796 121.223 0.144 0.000 2.410 215 L HA 0.934 5.272 4.340 -0.003 0.000 0.270 215 L C -0.142 176.815 176.870 0.146 0.000 0.983 215 L CA -0.629 54.292 54.840 0.134 0.000 0.822 215 L CB 2.020 44.121 42.059 0.070 0.000 1.285 215 L HN 1.076 nan 8.230 nan 0.000 0.409 216 A N 0.955 123.881 122.820 0.177 0.000 2.449 216 A HA 0.558 4.876 4.320 -0.003 0.000 0.302 216 A C -0.299 177.325 177.584 0.066 0.000 1.048 216 A CA -0.593 51.532 52.037 0.146 0.000 0.708 216 A CB 1.256 20.407 19.000 0.252 0.000 1.274 216 A HN 0.800 nan 8.150 nan 0.000 0.410 217 D N 0.864 121.286 120.400 0.036 0.000 2.349 217 D HA 0.243 4.881 4.640 -0.003 0.000 0.215 217 D C 1.156 177.448 176.300 -0.013 0.000 1.016 217 D CA 0.908 54.910 54.000 0.003 0.000 0.870 217 D CB -0.041 40.760 40.800 0.002 0.000 0.917 217 D HN 1.629 nan 8.370 nan 0.000 0.524 218 G N 0.334 109.132 108.800 -0.003 0.000 2.153 218 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.252 218 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.252 218 G C 0.587 175.485 174.900 -0.004 0.000 0.994 218 G CA 0.439 45.530 45.100 -0.014 0.000 0.698 218 G HN 0.485 nan 8.290 nan 0.000 0.521 219 Q N -1.273 118.529 119.800 0.004 0.000 2.135 219 Q HA 0.455 4.793 4.340 -0.003 0.000 0.222 219 Q C 1.639 177.643 176.000 0.008 0.000 0.808 219 Q CA 0.407 56.211 55.803 0.002 0.000 1.049 219 Q CB 1.138 29.874 28.738 -0.002 0.000 1.168 219 Q HN 1.378 nan 8.270 nan 0.000 0.483 220 G N 1.102 109.912 108.800 0.017 0.000 2.195 220 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.224 220 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.224 220 G C -0.121 174.792 174.900 0.022 0.000 0.990 220 G CA -0.495 44.616 45.100 0.018 0.000 0.639 220 G HN 0.259 nan 8.290 nan 0.000 0.514 221 N N 1.091 119.805 118.700 0.023 0.000 2.430 221 N HA 0.703 5.441 4.740 -0.003 0.000 0.292 221 N C -0.180 175.356 175.510 0.043 0.000 1.051 221 N CA 0.644 53.708 53.050 0.023 0.000 0.917 221 N CB 1.860 40.354 38.487 0.012 0.000 1.164 221 N HN 1.026 nan 8.380 nan 0.000 0.484 222 A N 1.926 124.773 122.820 0.045 0.000 2.465 222 A HA 0.612 4.930 4.320 -0.003 0.000 0.292 222 A C -0.593 177.025 177.584 0.056 0.000 1.041 222 A CA -0.788 51.293 52.037 0.073 0.000 0.718 222 A CB 0.818 19.877 19.000 0.099 0.000 1.266 222 A HN 0.675 nan 8.150 nan 0.000 0.403 223 I N -0.307 120.294 120.570 0.052 0.000 2.740 223 I HA 0.877 5.045 4.170 -0.003 0.000 0.303 223 I C -0.728 175.426 176.117 0.062 0.000 1.044 223 I CA -1.180 60.118 61.300 -0.003 0.000 1.064 223 I CB 1.982 39.925 38.000 -0.095 0.000 1.249 223 I HN 0.740 nan 8.210 nan 0.000 0.433 224 Y N 3.141 123.427 120.300 -0.023 0.000 2.387 224 Y HA 0.780 5.328 4.550 -0.003 0.000 0.330 224 Y C -1.034 174.852 175.900 -0.023 0.000 1.133 224 Y CA -1.564 56.525 58.100 -0.018 0.000 1.152 224 Y CB 1.277 39.700 38.460 -0.061 0.000 1.215 224 Y HN 0.482 nan 8.280 nan 0.000 0.466 225 L N 4.462 125.735 121.223 0.083 0.000 2.892 225 L HA 0.663 5.001 4.340 -0.003 0.000 0.251 225 L C 0.567 177.482 176.870 0.076 0.000 1.339 225 L CA 0.305 55.149 54.840 0.007 0.000 0.900 225 L CB -0.163 41.904 42.059 0.014 0.000 1.246 225 L HN 1.157 nan 8.230 nan 0.000 0.524 226 A N 0.413 123.329 122.820 0.161 0.000 6.082 226 A HA -0.123 4.195 4.320 -0.003 0.000 0.269 226 A C 0.359 177.992 177.584 0.082 0.000 2.078 226 A CA 1.236 53.353 52.037 0.133 0.000 0.711 226 A CB -0.647 18.389 19.000 0.059 0.000 1.114 226 A HN 0.592 nan 8.150 nan 0.000 0.371 227 E N 0.479 120.697 120.200 0.030 0.000 2.378 227 E HA 0.811 5.159 4.350 -0.003 0.000 0.265 227 E C -0.600 176.002 176.600 0.003 0.000 0.932 227 E CA -0.891 55.520 56.400 0.018 0.000 0.795 227 E CB 1.360 31.054 29.700 -0.009 0.000 1.296 227 E HN 0.781 nan 8.360 nan 0.000 0.438 228 R N 0.349 120.854 120.500 0.007 0.000 2.686 228 R HA 0.340 4.678 4.340 -0.003 0.000 0.283 228 R C -1.122 175.170 176.300 -0.013 0.000 0.978 228 R CA -0.877 55.215 56.100 -0.014 0.000 0.897 228 R CB 1.616 31.906 30.300 -0.017 0.000 1.192 228 R HN 0.514 nan 8.270 nan 0.000 0.457 229 D N 1.553 121.952 120.400 -0.001 0.000 2.274 229 D HA 0.183 4.821 4.640 -0.003 0.000 0.239 229 D C -0.277 176.041 176.300 0.030 0.000 1.104 229 D CA -0.371 53.644 54.000 0.025 0.000 0.840 229 D CB 1.211 42.042 40.800 0.052 0.000 1.100 229 D HN 0.545 nan 8.370 nan 0.000 0.477 230 C N 2.684 121.985 119.300 0.001 0.000 2.742 230 C HA 0.182 4.640 4.460 -0.003 0.000 0.283 230 C C 2.008 177.072 174.990 0.124 0.000 1.451 230 C CA -0.416 58.612 59.018 0.015 0.000 1.785 230 C CB -1.129 26.535 27.740 -0.126 0.000 2.664 230 C HN 0.551 nan 8.230 nan 0.000 0.544 231 S N 1.120 116.905 115.700 0.141 0.000 2.423 231 S HA -0.071 4.397 4.470 -0.003 0.000 0.231 231 S C 0.908 175.575 174.600 0.110 0.000 1.014 231 S CA 0.810 59.094 58.200 0.140 0.000 0.965 231 S CB -0.215 63.061 63.200 0.127 0.000 0.785 231 S HN 0.627 nan 8.310 nan 0.000 0.495 232 M N 3.209 122.883 119.600 0.123 0.000 2.538 232 M HA 0.179 4.657 4.480 -0.003 0.000 0.327 232 M C -0.487 175.848 176.300 0.058 0.000 1.545 232 M CA -0.067 55.299 55.300 0.110 0.000 1.380 232 M CB -0.691 31.975 32.600 0.110 0.000 1.657 232 M HN 0.248 nan 8.290 nan 0.000 0.459 233 Q N 2.787 122.606 119.800 0.032 0.000 2.482 233 Q HA 0.664 5.003 4.340 -0.003 0.000 0.286 233 Q C -1.386 174.582 176.000 -0.054 0.000 1.007 233 Q CA -0.970 54.829 55.803 -0.007 0.000 0.801 233 Q CB 1.371 30.110 28.738 0.001 0.000 1.455 233 Q HN 0.601 nan 8.270 nan 0.000 0.398 234 R N 0.986 121.436 120.500 -0.084 0.000 2.502 234 R HA 0.496 4.834 4.340 -0.003 0.000 0.300 234 R C -0.812 175.427 176.300 -0.101 0.000 0.984 234 R CA -0.538 55.479 56.100 -0.139 0.000 0.882 234 R CB 0.938 31.079 30.300 -0.265 0.000 1.180 234 R HN 0.812 nan 8.270 nan 0.000 0.444 235 R N 4.430 124.878 120.500 -0.086 0.000 3.158 235 R HA -0.236 4.102 4.340 -0.003 0.000 0.244 235 R C -0.688 175.707 176.300 0.158 0.000 0.900 235 R CA 1.275 57.389 56.100 0.023 0.000 0.618 235 R CB -1.924 28.403 30.300 0.045 0.000 1.061 235 R HN 1.066 nan 8.270 nan 0.000 0.471 236 H N -3.185 115.871 119.070 -0.023 0.000 3.415 236 H HA -0.197 4.357 4.556 -0.003 0.000 0.213 236 H C 0.161 175.482 175.328 -0.011 0.000 1.091 236 H CA 1.781 57.820 56.048 -0.016 0.000 1.182 236 H CB -0.834 28.924 29.762 -0.006 0.000 1.160 236 H HN 0.681 nan 8.280 nan 0.000 0.319 237 Q N 1.552 121.386 119.800 0.056 0.000 2.368 237 Q HA 0.307 4.645 4.340 -0.003 0.000 0.263 237 Q C -0.630 175.376 176.000 0.010 0.000 1.009 237 Q CA -0.818 55.004 55.803 0.032 0.000 0.818 237 Q CB 0.833 29.583 28.738 0.020 0.000 1.239 237 Q HN 0.266 nan 8.270 nan 0.000 0.464 238 K N 1.811 122.224 120.400 0.021 0.000 2.436 238 K HA 0.036 4.354 4.320 -0.003 0.000 0.275 238 K C 0.195 176.801 176.600 0.010 0.000 0.999 238 K CA -0.102 56.198 56.287 0.022 0.000 0.980 238 K CB 1.095 33.608 32.500 0.022 0.000 0.919 238 K HN 0.428 nan 8.250 nan 0.000 0.484 239 V N 1.641 121.562 119.914 0.012 0.000 3.058 239 V HA 0.042 4.161 4.120 -0.003 0.000 0.233 239 V C -0.049 176.050 176.094 0.007 0.000 1.255 239 V CA 0.094 62.399 62.300 0.009 0.000 1.267 239 V CB 1.129 32.952 31.823 -0.000 0.000 1.049 239 V HN 0.443 nan 8.190 nan 0.000 0.486 240 V N 1.258 121.176 119.914 0.008 0.000 2.656 240 V HA 0.632 4.750 4.120 -0.003 0.000 0.307 240 V C -1.090 175.039 176.094 0.057 0.000 1.051 240 V CA -0.509 61.799 62.300 0.015 0.000 0.893 240 V CB 1.952 33.743 31.823 -0.052 0.000 0.999 240 V HN 0.486 nan 8.190 nan 0.000 0.426 241 E N 2.523 122.760 120.200 0.063 0.000 2.312 241 E HA 0.755 5.103 4.350 -0.003 0.000 0.267 241 E C -1.028 175.627 176.600 0.091 0.000 0.894 241 E CA -0.851 55.586 56.400 0.062 0.000 0.773 241 E CB 2.523 32.231 29.700 0.013 0.000 1.241 241 E HN 0.870 nan 8.360 nan 0.000 0.432 242 E N 0.016 120.263 120.200 0.079 0.000 2.413 242 E HA 0.846 5.194 4.350 -0.003 0.000 0.277 242 E C -1.600 174.971 176.600 -0.049 0.000 0.958 242 E CA -1.480 54.958 56.400 0.064 0.000 0.779 242 E CB 1.838 31.661 29.700 0.205 0.000 1.278 242 E HN 0.451 nan 8.360 nan 0.000 0.456 243 A N 1.908 124.607 122.820 -0.201 0.000 2.455 243 A HA 0.678 4.996 4.320 -0.003 0.000 0.300 243 A C -2.774 174.459 177.584 -0.585 0.000 1.040 243 A CA -1.549 50.335 52.037 -0.255 0.000 0.697 243 A CB 1.561 20.493 19.000 -0.112 0.000 1.265 243 A HN 0.522 nan 8.150 nan 0.000 0.407 244 P HA 0.376 nan 4.420 nan 0.000 0.275 244 P C -0.024 177.202 177.300 -0.122 0.000 1.270 244 P CA -0.070 62.920 63.100 -0.183 0.000 0.791 244 P CB 0.655 32.310 31.700 -0.076 0.000 1.089 245 A N 0.787 123.576 122.820 -0.051 0.000 2.362 245 A HA 0.440 4.758 4.320 -0.003 0.000 0.276 245 A C -2.142 175.440 177.584 -0.003 0.000 1.153 245 A CA -1.477 50.545 52.037 -0.024 0.000 0.813 245 A CB -1.319 17.637 19.000 -0.073 0.000 1.081 245 A HN 0.350 nan 8.150 nan 0.000 0.507 246 P HA 0.213 nan 4.420 nan 0.000 0.262 246 P C 1.161 178.442 177.300 -0.032 0.000 1.182 246 P CA 1.926 65.020 63.100 -0.009 0.000 0.761 246 P CB 0.670 32.332 31.700 -0.064 0.000 0.795 247 G N 2.832 111.612 108.800 -0.034 0.000 2.253 247 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.251 247 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.251 247 G C 0.195 175.086 174.900 -0.014 0.000 0.998 247 G CA -0.439 44.654 45.100 -0.013 0.000 0.621 247 G HN 0.486 nan 8.290 nan 0.000 0.524 248 I N 3.424 123.956 120.570 -0.064 0.000 2.452 248 I HA 0.276 4.444 4.170 -0.003 0.000 0.287 248 I C 1.483 177.590 176.117 -0.017 0.000 1.079 248 I CA 0.467 61.720 61.300 -0.079 0.000 1.387 248 I CB -0.150 37.775 38.000 -0.125 0.000 1.404 248 I HN 0.381 nan 8.210 nan 0.000 0.522 249 T N 4.604 119.162 114.554 0.006 0.000 2.849 249 T HA 0.294 4.642 4.350 -0.003 0.000 0.284 249 T C -1.706 173.008 174.700 0.024 0.000 1.004 249 T CA -1.559 60.550 62.100 0.016 0.000 1.021 249 T CB 1.134 70.014 68.868 0.020 0.000 1.013 249 T HN 0.309 nan 8.240 nan 0.000 0.527 250 P HA -0.084 nan 4.420 nan 0.000 0.218 250 P C 1.113 178.439 177.300 0.044 0.000 1.148 250 P CA 1.078 64.203 63.100 0.042 0.000 0.822 250 P CB 0.048 31.775 31.700 0.045 0.000 0.784 251 E N -0.591 119.632 120.200 0.037 0.000 2.047 251 E HA -0.098 4.250 4.350 -0.003 0.000 0.191 251 E C 2.075 178.706 176.600 0.051 0.000 0.987 251 E CA 0.839 57.264 56.400 0.040 0.000 0.799 251 E CB -1.179 28.536 29.700 0.026 0.000 0.752 251 E HN 0.177 nan 8.360 nan 0.000 0.449 252 L N 0.533 121.785 121.223 0.049 0.000 2.046 252 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 252 L C 2.700 179.593 176.870 0.038 0.000 1.077 252 L CA 1.309 56.203 54.840 0.092 0.000 0.747 252 L CB -0.253 41.895 42.059 0.148 0.000 0.896 252 L HN 0.099 nan 8.230 nan 0.000 0.432 253 R N 0.213 120.710 120.500 -0.005 0.000 2.083 253 R HA -0.252 4.086 4.340 -0.003 0.000 0.237 253 R C 2.463 178.659 176.300 -0.174 0.000 1.137 253 R CA 2.006 58.058 56.100 -0.080 0.000 0.951 253 R CB -0.214 30.094 30.300 0.014 0.000 0.851 253 R HN 0.188 nan 8.270 nan 0.000 0.434 254 R N -0.837 119.629 120.500 -0.057 0.000 2.081 254 R HA -0.211 4.127 4.340 -0.003 0.000 0.235 254 R C 2.199 178.376 176.300 -0.206 0.000 1.131 254 R CA 1.827 57.880 56.100 -0.079 0.000 0.960 254 R CB -0.527 29.802 30.300 0.049 0.000 0.856 254 R HN 0.379 nan 8.270 nan 0.000 0.436 255 Y N 0.375 120.537 120.300 -0.230 0.000 2.114 255 Y HA -0.237 4.311 4.550 -0.003 0.000 0.284 255 Y C 1.961 177.635 175.900 -0.378 0.000 1.143 255 Y CA 1.948 59.908 58.100 -0.233 0.000 1.135 255 Y CB -0.231 38.144 38.460 -0.141 0.000 0.980 255 Y HN 0.132 nan 8.280 nan 0.000 0.499 256 I N 0.480 120.820 120.570 -0.385 0.000 2.406 256 I HA 0.002 4.170 4.170 -0.003 0.000 0.249 256 I C 2.451 178.096 176.117 -0.786 0.000 1.122 256 I CA 1.569 62.440 61.300 -0.715 0.000 1.431 256 I CB -1.013 36.207 38.000 -1.300 0.000 1.087 256 I HN 0.320 nan 8.210 nan 0.000 0.424 257 G N -0.243 107.996 108.800 -0.936 0.000 2.446 257 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.217 257 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.217 257 G C 1.573 175.784 174.900 -1.147 0.000 1.168 257 G CA 0.880 45.081 45.100 -1.498 0.000 0.771 257 G HN 0.467 nan 8.290 nan 0.000 0.551 258 E N -0.040 119.654 120.200 -0.843 0.000 2.077 258 E HA -0.083 4.265 4.350 -0.003 0.000 0.193 258 E C 2.758 179.140 176.600 -0.364 0.000 0.989 258 E CA 0.581 56.749 56.400 -0.387 0.000 0.800 258 E CB -0.071 29.473 29.700 -0.260 0.000 0.746 258 E HN 0.296 nan 8.360 nan 0.000 0.452 259 R N -0.071 120.141 120.500 -0.481 0.000 2.092 259 R HA -0.092 4.246 4.340 -0.003 0.000 0.231 259 R C 2.402 178.438 176.300 -0.441 0.000 1.119 259 R CA 1.262 57.104 56.100 -0.430 0.000 0.970 259 R CB -0.285 29.728 30.300 -0.478 0.000 0.864 259 R HN 0.235 nan 8.270 nan 0.000 0.440 260 C N -0.387 118.582 119.300 -0.552 0.000 2.446 260 C HA -0.009 4.449 4.460 -0.003 0.000 0.277 260 C C 2.848 177.555 174.990 -0.471 0.000 1.275 260 C CA 0.699 59.222 59.018 -0.824 0.000 1.727 260 C CB -0.889 26.358 27.740 -0.823 0.000 2.010 260 C HN 0.605 nan 8.230 nan 0.000 0.486 261 A N 0.388 123.078 122.820 -0.217 0.000 1.902 261 A HA -0.208 4.111 4.320 -0.003 0.000 0.217 261 A C 2.293 179.848 177.584 -0.049 0.000 1.181 261 A CA 1.845 53.864 52.037 -0.030 0.000 0.623 261 A CB -0.551 18.499 19.000 0.084 0.000 0.818 261 A HN 0.571 nan 8.150 nan 0.000 0.443 262 K N 0.037 120.369 120.400 -0.112 0.000 2.057 262 K HA -0.083 4.235 4.320 -0.003 0.000 0.207 262 K C 2.170 178.720 176.600 -0.083 0.000 1.049 262 K CA 1.378 57.609 56.287 -0.093 0.000 0.931 262 K CB -0.475 31.949 32.500 -0.127 0.000 0.714 262 K HN 0.350 nan 8.250 nan 0.000 0.440 263 A N 0.927 123.660 122.820 -0.146 0.000 1.940 263 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 263 A C 2.609 180.218 177.584 0.042 0.000 1.176 263 A CA 1.812 53.791 52.037 -0.097 0.000 0.631 263 A CB -1.016 17.852 19.000 -0.220 0.000 0.814 263 A HN 0.527 nan 8.150 nan 0.000 0.446 264 C N -1.397 117.955 119.300 0.087 0.000 2.429 264 C HA -0.056 4.402 4.460 -0.003 0.000 0.277 264 C C 2.748 177.826 174.990 0.148 0.000 1.262 264 C CA 1.074 60.206 59.018 0.191 0.000 1.733 264 C CB -1.205 26.665 27.740 0.217 0.000 2.010 264 C HN 0.485 nan 8.230 nan 0.000 0.483 265 V N 1.129 121.091 119.914 0.079 0.000 2.358 265 V HA -0.187 3.931 4.120 -0.003 0.000 0.246 265 V C 2.042 178.163 176.094 0.044 0.000 1.047 265 V CA 2.221 64.554 62.300 0.055 0.000 1.035 265 V CB -0.749 31.089 31.823 0.025 0.000 0.658 265 V HN 0.441 nan 8.190 nan 0.000 0.452 266 D N 0.477 120.894 120.400 0.028 0.000 2.144 266 D HA -0.115 4.523 4.640 -0.003 0.000 0.199 266 D C 1.827 178.147 176.300 0.032 0.000 0.984 266 D CA 1.715 55.724 54.000 0.015 0.000 0.834 266 D CB -0.173 40.621 40.800 -0.010 0.000 0.955 266 D HN 0.673 nan 8.370 nan 0.000 0.465 267 I N -4.095 116.513 120.570 0.064 0.000 3.883 267 I HA 0.338 4.506 4.170 -0.003 0.000 0.326 267 I C 1.049 177.225 176.117 0.098 0.000 1.283 267 I CA 0.302 61.650 61.300 0.080 0.000 1.161 267 I CB 0.031 38.092 38.000 0.102 0.000 1.012 267 I HN -0.027 nan 8.210 nan 0.000 0.421 268 G N 1.740 110.597 108.800 0.095 0.000 2.273 268 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.280 268 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.280 268 G C -0.015 174.943 174.900 0.096 0.000 1.047 268 G CA 0.280 45.425 45.100 0.075 0.000 0.869 268 G HN 0.679 nan 8.290 nan 0.000 0.502 269 Y N 0.295 120.617 120.300 0.037 0.000 2.597 269 Y HA 0.405 4.953 4.550 -0.003 0.000 0.336 269 Y C 0.984 176.904 175.900 0.034 0.000 1.216 269 Y CA 0.285 58.409 58.100 0.040 0.000 1.463 269 Y CB 0.515 39.013 38.460 0.064 0.000 1.303 269 Y HN 0.386 nan 8.280 nan 0.000 0.576 270 R N 4.208 124.307 120.500 -0.668 0.000 2.502 270 R HA 0.548 4.887 4.340 -0.003 0.000 0.300 270 R C -0.344 175.651 176.300 -0.508 0.000 0.984 270 R CA 0.276 56.141 56.100 -0.391 0.000 0.882 270 R CB 0.998 31.158 30.300 -0.234 0.000 1.180 270 R HN 1.018 nan 8.270 nan 0.000 0.444 271 G N 2.072 110.756 108.800 -0.193 0.000 2.500 271 G HA2 0.006 3.964 3.960 -0.003 0.000 0.209 271 G HA3 0.006 3.964 3.960 -0.003 0.000 0.209 271 G C -1.026 173.944 174.900 0.117 0.000 1.283 271 G CA -0.439 44.608 45.100 -0.089 0.000 0.960 271 G HN 0.840 nan 8.290 nan 0.000 0.528 272 A N -0.430 122.456 122.820 0.109 0.000 2.340 272 A HA 0.915 5.233 4.320 -0.003 0.000 0.268 272 A C 0.851 178.619 177.584 0.307 0.000 1.100 272 A CA 1.199 53.340 52.037 0.174 0.000 0.803 272 A CB 0.889 19.933 19.000 0.074 0.000 1.043 272 A HN 2.550 nan 8.150 nan 0.000 0.488 273 G N -0.450 108.467 108.800 0.196 0.000 2.677 273 G HA2 0.591 4.549 3.960 -0.003 0.000 0.291 273 G HA3 0.591 4.549 3.960 -0.003 0.000 0.291 273 G C -1.148 173.693 174.900 -0.097 0.000 1.435 273 G CA -0.366 44.719 45.100 -0.025 0.000 0.826 273 G HN 0.777 nan 8.290 nan 0.000 0.491 274 T N 0.790 115.228 114.554 -0.194 0.000 2.881 274 T HA 0.467 4.815 4.350 -0.003 0.000 0.291 274 T C -1.188 173.392 174.700 -0.199 0.000 0.990 274 T CA -0.182 61.868 62.100 -0.084 0.000 0.976 274 T CB 0.902 69.763 68.868 -0.012 0.000 0.970 274 T HN 0.288 nan 8.240 nan 0.000 0.438 275 F N 2.449 122.427 119.950 0.047 0.000 2.390 275 F HA 0.310 4.835 4.527 -0.003 0.000 0.361 275 F C 1.163 176.950 175.800 -0.021 0.000 1.124 275 F CA -0.722 57.310 58.000 0.053 0.000 1.149 275 F CB 0.661 39.760 39.000 0.164 0.000 1.160 275 F HN 0.435 nan 8.300 nan 0.000 0.501 276 E N 3.856 124.008 120.200 -0.079 0.000 2.229 276 E HA 0.366 4.715 4.350 -0.003 0.000 0.283 276 E C -1.099 175.345 176.600 -0.261 0.000 1.030 276 E CA -0.311 56.059 56.400 -0.050 0.000 0.836 276 E CB 1.068 30.771 29.700 0.005 0.000 1.068 276 E HN 0.346 nan 8.360 nan 0.000 0.401 277 F N 1.792 121.899 119.950 0.261 0.000 2.561 277 F HA 0.398 4.923 4.527 -0.003 0.000 0.321 277 F C -0.103 175.914 175.800 0.361 0.000 1.065 277 F CA -0.947 57.259 58.000 0.343 0.000 0.934 277 F CB 1.072 40.385 39.000 0.522 0.000 1.215 277 F HN 0.168 nan 8.300 nan 0.000 0.471 278 L N 2.486 124.016 121.223 0.511 0.000 2.307 278 L HA 0.407 4.745 4.340 -0.003 0.000 0.282 278 L C -1.066 176.098 176.870 0.490 0.000 1.051 278 L CA -0.507 54.570 54.840 0.394 0.000 0.804 278 L CB 1.234 43.421 42.059 0.213 0.000 1.197 278 L HN 0.530 nan 8.230 nan 0.000 0.431 279 F N 3.366 123.401 119.950 0.142 0.000 2.477 279 F HA 0.491 5.016 4.527 -0.003 0.000 0.335 279 F C -0.286 175.494 175.800 -0.033 0.000 1.130 279 F CA -0.192 57.759 58.000 -0.082 0.000 0.948 279 F CB 1.158 39.982 39.000 -0.293 0.000 1.154 279 F HN 0.477 nan 8.300 nan 0.000 0.439 280 E N 5.031 124.928 120.200 -0.505 0.000 2.321 280 E HA 0.205 4.553 4.350 -0.003 0.000 0.281 280 E C -0.851 175.485 176.600 -0.440 0.000 0.910 280 E CA -0.574 55.605 56.400 -0.368 0.000 0.770 280 E CB 1.111 30.749 29.700 -0.103 0.000 1.225 280 E HN 0.750 nan 8.360 nan 0.000 0.417 281 N N 2.474 120.926 118.700 -0.413 0.000 2.754 281 N HA -0.211 4.527 4.740 -0.003 0.000 0.248 281 N C 0.503 175.779 175.510 -0.390 0.000 1.093 281 N CA 1.582 54.453 53.050 -0.299 0.000 0.699 281 N CB -1.296 37.101 38.487 -0.149 0.000 1.016 281 N HN 0.983 nan 8.380 nan 0.000 0.552 282 G N -1.251 107.133 108.800 -0.695 0.000 2.168 282 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.263 282 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.263 282 G C -0.264 174.340 174.900 -0.493 0.000 0.977 282 G CA 0.786 45.571 45.100 -0.526 0.000 0.659 282 G HN 0.493 nan 8.290 nan 0.000 0.533 283 E N -0.653 119.123 120.200 -0.708 0.000 2.199 283 E HA 0.598 4.947 4.350 -0.003 0.000 0.269 283 E C -0.678 175.601 176.600 -0.535 0.000 0.899 283 E CA -0.755 55.351 56.400 -0.490 0.000 0.772 283 E CB 1.263 30.695 29.700 -0.447 0.000 1.155 283 E HN 0.136 nan 8.360 nan 0.000 0.408 284 F N 1.645 121.467 119.950 -0.214 0.000 2.404 284 F HA 0.314 4.839 4.527 -0.003 0.000 0.339 284 F C -0.239 175.444 175.800 -0.195 0.000 1.105 284 F CA -0.455 57.523 58.000 -0.037 0.000 1.087 284 F CB 0.774 39.677 39.000 -0.162 0.000 1.143 284 F HN 0.312 nan 8.300 nan 0.000 0.491 285 Y N 3.310 123.991 120.300 0.635 0.000 2.327 285 Y HA 0.259 4.807 4.550 -0.003 0.000 0.325 285 Y C -0.419 175.801 175.900 0.533 0.000 0.999 285 Y CA -1.349 57.053 58.100 0.503 0.000 1.195 285 Y CB 1.037 39.654 38.460 0.263 0.000 1.132 285 Y HN 0.482 nan 8.280 nan 0.000 0.455 286 F N 5.535 125.731 119.950 0.409 0.000 2.572 286 F HA 0.230 4.755 4.527 -0.003 0.000 0.370 286 F C 0.790 176.602 175.800 0.020 0.000 1.103 286 F CA 0.028 57.961 58.000 -0.112 0.000 1.286 286 F CB 0.650 39.542 39.000 -0.180 0.000 1.105 286 F HN 0.566 nan 8.300 nan 0.000 0.583 287 I N 0.771 120.831 120.570 -0.849 0.000 3.812 287 I HA 0.362 4.531 4.170 -0.003 0.000 0.292 287 I C -0.610 174.963 176.117 -0.908 0.000 1.206 287 I CA -0.077 60.877 61.300 -0.578 0.000 1.370 287 I CB 0.136 37.998 38.000 -0.229 0.000 1.328 287 I HN 0.579 nan 8.210 nan 0.000 0.453 288 E N 1.399 120.809 120.200 -1.317 0.000 2.401 288 E HA 0.409 4.757 4.350 -0.003 0.000 0.280 288 E C -1.535 174.759 176.600 -0.511 0.000 1.039 288 E CA -0.901 55.026 56.400 -0.788 0.000 0.814 288 E CB 2.015 31.544 29.700 -0.285 0.000 1.275 288 E HN 0.147 nan 8.360 nan 0.000 0.448 289 M N 2.164 121.713 119.600 -0.084 0.000 2.294 289 M HA 0.384 4.862 4.480 -0.003 0.000 0.335 289 M C -1.507 174.717 176.300 -0.126 0.000 1.079 289 M CA -0.742 54.482 55.300 -0.126 0.000 0.982 289 M CB 1.396 33.871 32.600 -0.208 0.000 1.651 289 M HN 0.453 nan 8.290 nan 0.000 0.437 290 N N 3.318 121.934 118.700 -0.140 0.000 2.426 290 N HA 0.193 4.931 4.740 -0.003 0.000 0.257 290 N C -0.300 175.187 175.510 -0.039 0.000 1.002 290 N CA -0.083 52.934 53.050 -0.054 0.000 0.942 290 N CB 1.303 39.776 38.487 -0.024 0.000 1.112 290 N HN 0.604 nan 8.380 nan 0.000 0.499 291 T N 0.015 114.603 114.554 0.057 0.000 3.285 291 T HA 0.342 4.690 4.350 -0.003 0.000 0.232 291 T C 0.422 175.251 174.700 0.216 0.000 0.973 291 T CA -0.670 61.548 62.100 0.197 0.000 1.023 291 T CB -0.457 68.560 68.868 0.247 0.000 1.158 291 T HN 0.695 nan 8.240 nan 0.000 0.590 292 R N -1.008 119.591 120.500 0.164 0.000 2.741 292 R HA 0.597 4.935 4.340 -0.003 0.000 0.276 292 R C -1.511 174.859 176.300 0.116 0.000 1.028 292 R CA -1.207 54.975 56.100 0.136 0.000 0.865 292 R CB 0.323 30.718 30.300 0.158 0.000 1.268 292 R HN 0.117 nan 8.270 nan 0.000 0.475 293 I N 1.096 121.734 120.570 0.113 0.000 2.836 293 I HA 0.059 4.227 4.170 -0.003 0.000 0.285 293 I C -0.221 175.999 176.117 0.171 0.000 1.174 293 I CA 0.545 61.905 61.300 0.101 0.000 1.405 293 I CB 0.778 38.801 38.000 0.038 0.000 1.385 293 I HN 0.479 nan 8.210 nan 0.000 0.594 294 Q N 3.917 123.811 119.800 0.156 0.000 2.351 294 Q HA 0.320 4.658 4.340 -0.003 0.000 0.273 294 Q C 0.945 177.002 176.000 0.095 0.000 1.077 294 Q CA -0.874 54.978 55.803 0.081 0.000 0.843 294 Q CB 2.018 30.769 28.738 0.023 0.000 1.367 294 Q HN 0.556 nan 8.270 nan 0.000 0.449 295 V N 1.268 120.988 119.914 -0.323 0.000 2.250 295 V HA -0.306 3.812 4.120 -0.003 0.000 0.253 295 V C 1.845 177.887 176.094 -0.088 0.000 1.065 295 V CA 2.466 64.546 62.300 -0.366 0.000 1.039 295 V CB -0.569 30.953 31.823 -0.501 0.000 0.647 295 V HN 0.850 nan 8.190 nan 0.000 0.446 296 E N 1.032 121.183 120.200 -0.081 0.000 2.463 296 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 296 E C 1.733 178.299 176.600 -0.058 0.000 1.083 296 E CA 0.556 56.910 56.400 -0.077 0.000 0.872 296 E CB -0.885 28.782 29.700 -0.055 0.000 0.966 296 E HN 0.928 nan 8.360 nan 0.000 0.491 297 H N 1.086 120.155 119.070 -0.001 0.000 2.394 297 H HA -0.023 4.531 4.556 -0.003 0.000 0.297 297 H C -0.968 174.369 175.328 0.016 0.000 1.113 297 H CA 1.241 57.300 56.048 0.018 0.000 1.277 297 H CB -1.761 28.026 29.762 0.041 0.000 1.370 297 H HN 0.168 nan 8.280 nan 0.000 0.506 298 P HA -0.154 nan 4.420 nan 0.000 0.217 298 P C 2.295 179.546 177.300 -0.080 0.000 1.148 298 P CA 2.035 64.979 63.100 -0.260 0.000 0.828 298 P CB -0.275 31.247 31.700 -0.297 0.000 0.783 299 V N -3.827 116.054 119.914 -0.055 0.000 2.490 299 V HA -0.216 3.902 4.120 -0.003 0.000 0.250 299 V C 1.924 178.019 176.094 0.001 0.000 1.061 299 V CA 2.498 64.793 62.300 -0.008 0.000 1.064 299 V CB -2.215 29.603 31.823 -0.008 0.000 0.670 299 V HN 0.063 nan 8.190 nan 0.000 0.461 300 T N 0.417 114.976 114.554 0.009 0.000 2.777 300 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 300 T C 1.816 176.530 174.700 0.024 0.000 1.040 300 T CA 1.907 64.022 62.100 0.024 0.000 1.141 300 T CB -0.305 68.593 68.868 0.051 0.000 0.868 300 T HN 0.693 nan 8.240 nan 0.000 0.444 301 E N 0.838 121.057 120.200 0.032 0.000 2.085 301 E HA -0.118 4.231 4.350 -0.003 0.000 0.194 301 E C 2.259 178.840 176.600 -0.032 0.000 0.994 301 E CA 1.014 57.426 56.400 0.020 0.000 0.801 301 E CB -0.166 29.562 29.700 0.048 0.000 0.743 301 E HN 0.356 nan 8.360 nan 0.000 0.453 302 M N 0.434 120.006 119.600 -0.046 0.000 2.117 302 M HA -0.114 4.364 4.480 -0.003 0.000 0.262 302 M C 2.589 178.794 176.300 -0.160 0.000 1.065 302 M CA 1.328 56.545 55.300 -0.138 0.000 1.114 302 M CB -0.948 31.636 32.600 -0.027 0.000 1.361 302 M HN 0.232 nan 8.290 nan 0.000 0.408 303 I N -2.370 118.207 120.570 0.011 0.000 3.419 303 I HA -0.003 4.165 4.170 -0.003 0.000 0.286 303 I C 1.792 177.933 176.117 0.040 0.000 1.268 303 I CA 1.228 62.580 61.300 0.087 0.000 1.414 303 I CB -0.529 37.525 38.000 0.091 0.000 1.074 303 I HN 0.243 nan 8.210 nan 0.000 0.457 304 T N -3.520 111.035 114.554 0.001 0.000 2.969 304 T HA 0.437 4.785 4.350 -0.003 0.000 0.250 304 T C 1.669 176.363 174.700 -0.011 0.000 1.021 304 T CA 0.506 62.608 62.100 0.002 0.000 1.003 304 T CB 0.461 69.324 68.868 -0.009 0.000 1.040 304 T HN 0.575 nan 8.240 nan 0.000 0.492 305 G N 1.160 109.938 108.800 -0.037 0.000 2.179 305 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.260 305 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.260 305 G C 0.080 174.970 174.900 -0.017 0.000 0.977 305 G CA 0.078 45.154 45.100 -0.038 0.000 0.641 305 G HN 0.751 nan 8.290 nan 0.000 0.533 306 V N 1.658 121.568 119.914 -0.007 0.000 2.461 306 V HA 0.389 4.507 4.120 -0.003 0.000 0.275 306 V C 0.300 176.406 176.094 0.020 0.000 1.047 306 V CA -0.457 61.845 62.300 0.003 0.000 0.955 306 V CB 1.756 33.579 31.823 -0.000 0.000 0.988 306 V HN 0.328 nan 8.190 nan 0.000 0.471 307 D N 4.534 124.946 120.400 0.019 0.000 2.422 307 D HA 0.187 4.825 4.640 -0.003 0.000 0.227 307 D C 0.937 177.255 176.300 0.029 0.000 1.190 307 D CA 0.001 54.020 54.000 0.032 0.000 0.905 307 D CB 1.105 41.919 40.800 0.022 0.000 1.034 307 D HN 0.463 nan 8.370 nan 0.000 0.507 308 L N 3.858 125.109 121.223 0.046 0.000 2.093 308 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 308 L C 2.109 178.963 176.870 -0.026 0.000 1.085 308 L CA 0.476 55.325 54.840 0.014 0.000 0.755 308 L CB -0.112 41.962 42.059 0.025 0.000 0.904 308 L HN 0.513 nan 8.230 nan 0.000 0.435 309 I N 0.069 120.612 120.570 -0.045 0.000 2.202 309 I HA -0.251 3.918 4.170 -0.003 0.000 0.242 309 I C 2.406 178.528 176.117 0.009 0.000 1.091 309 I CA 1.524 62.807 61.300 -0.029 0.000 1.368 309 I CB -0.972 36.992 38.000 -0.060 0.000 1.058 309 I HN 0.243 nan 8.210 nan 0.000 0.410 310 K N 0.559 120.962 120.400 0.006 0.000 2.103 310 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 310 K C 1.996 178.597 176.600 0.002 0.000 1.048 310 K CA 1.116 57.407 56.287 0.007 0.000 0.930 310 K CB 0.002 32.507 32.500 0.007 0.000 0.716 310 K HN 0.248 nan 8.250 nan 0.000 0.444 311 E N 0.976 121.177 120.200 0.001 0.000 2.072 311 E HA -0.190 4.158 4.350 -0.003 0.000 0.191 311 E C 2.028 178.620 176.600 -0.013 0.000 0.985 311 E CA 1.150 57.548 56.400 -0.003 0.000 0.801 311 E CB -0.136 29.565 29.700 0.003 0.000 0.750 311 E HN 0.393 nan 8.360 nan 0.000 0.452 312 Q N 0.229 120.018 119.800 -0.018 0.000 2.096 312 Q HA -0.127 4.212 4.340 -0.003 0.000 0.204 312 Q C 2.451 178.413 176.000 -0.065 0.000 0.982 312 Q CA 1.104 56.875 55.803 -0.053 0.000 0.850 312 Q CB -0.179 28.522 28.738 -0.061 0.000 0.901 312 Q HN 0.277 nan 8.270 nan 0.000 0.422 313 L N -0.156 121.052 121.223 -0.024 0.000 2.056 313 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 313 L C 2.494 179.350 176.870 -0.023 0.000 1.078 313 L CA 1.102 55.931 54.840 -0.018 0.000 0.749 313 L CB -0.335 41.731 42.059 0.011 0.000 0.901 313 L HN 0.142 nan 8.230 nan 0.000 0.433 314 R N 0.129 120.619 120.500 -0.017 0.000 2.081 314 R HA -0.124 4.214 4.340 -0.003 0.000 0.235 314 R C 2.290 178.577 176.300 -0.022 0.000 1.131 314 R CA 1.358 57.449 56.100 -0.015 0.000 0.960 314 R CB -0.401 29.893 30.300 -0.010 0.000 0.856 314 R HN 0.299 nan 8.270 nan 0.000 0.436 315 I N 0.549 121.101 120.570 -0.030 0.000 2.226 315 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 315 I C 2.570 178.659 176.117 -0.047 0.000 1.100 315 I CA 1.305 62.583 61.300 -0.036 0.000 1.374 315 I CB -0.359 37.616 38.000 -0.042 0.000 1.057 315 I HN 0.200 nan 8.210 nan 0.000 0.413 316 A N 0.586 123.369 122.820 -0.062 0.000 1.972 316 A HA -0.097 4.221 4.320 -0.003 0.000 0.219 316 A C 2.368 179.930 177.584 -0.037 0.000 1.169 316 A CA 1.635 53.633 52.037 -0.064 0.000 0.635 316 A CB -0.717 18.225 19.000 -0.096 0.000 0.810 316 A HN 0.430 nan 8.150 nan 0.000 0.446 317 A N -1.756 121.048 122.820 -0.028 0.000 2.239 317 A HA 0.389 4.707 4.320 -0.003 0.000 0.209 317 A C 1.767 179.342 177.584 -0.016 0.000 1.171 317 A CA 1.251 53.278 52.037 -0.017 0.000 0.768 317 A CB -1.009 17.984 19.000 -0.011 0.000 0.790 317 A HN 1.894 nan 8.150 nan 0.000 0.478 318 G N -1.454 107.334 108.800 -0.020 0.000 2.141 318 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.231 318 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.231 318 G C -0.014 174.877 174.900 -0.015 0.000 0.984 318 G CA 0.187 45.277 45.100 -0.018 0.000 0.660 318 G HN 0.626 nan 8.290 nan 0.000 0.525 319 Q N 1.387 121.178 119.800 -0.015 0.000 2.286 319 Q HA 0.405 4.743 4.340 -0.003 0.000 0.257 319 Q C -1.994 174.000 176.000 -0.011 0.000 0.941 319 Q CA -1.636 54.160 55.803 -0.011 0.000 0.912 319 Q CB 1.484 30.216 28.738 -0.010 0.000 1.192 319 Q HN 0.302 nan 8.270 nan 0.000 0.410 320 P HA -0.025 nan 4.420 nan 0.000 0.272 320 P C -0.367 176.930 177.300 -0.006 0.000 1.230 320 P CA -0.156 62.940 63.100 -0.006 0.000 0.788 320 P CB 0.694 32.391 31.700 -0.005 0.000 0.949 321 L N 1.450 122.671 121.223 -0.003 0.000 2.601 321 L HA -0.088 4.250 4.340 -0.003 0.000 0.277 321 L C 1.878 178.743 176.870 -0.009 0.000 1.219 321 L CA 0.283 55.120 54.840 -0.005 0.000 0.915 321 L CB -0.197 41.861 42.059 -0.003 0.000 1.160 321 L HN 0.500 nan 8.230 nan 0.000 0.494 322 S N 3.807 119.502 115.700 -0.009 0.000 2.436 322 S HA 0.076 4.545 4.470 -0.003 0.000 0.228 322 S C 0.675 175.266 174.600 -0.015 0.000 1.014 322 S CA 0.052 58.246 58.200 -0.010 0.000 0.950 322 S CB -0.076 63.119 63.200 -0.008 0.000 0.784 322 S HN 0.511 nan 8.310 nan 0.000 0.504 323 I N 1.000 121.557 120.570 -0.022 0.000 2.359 323 I HA 0.511 4.679 4.170 -0.003 0.000 0.294 323 I C -0.365 175.723 176.117 -0.048 0.000 0.987 323 I CA -0.807 60.471 61.300 -0.036 0.000 1.225 323 I CB 0.912 38.884 38.000 -0.046 0.000 1.366 323 I HN -0.048 nan 8.210 nan 0.000 0.466 324 K N 3.425 123.793 120.400 -0.054 0.000 2.118 324 K HA 0.178 4.496 4.320 -0.003 0.000 0.264 324 K C 0.722 177.254 176.600 -0.114 0.000 1.000 324 K CA -0.554 55.694 56.287 -0.065 0.000 0.929 324 K CB 1.322 33.795 32.500 -0.046 0.000 1.021 324 K HN 0.417 nan 8.250 nan 0.000 0.463 325 Q N 1.808 121.529 119.800 -0.130 0.000 2.112 325 Q HA -0.217 4.121 4.340 -0.003 0.000 0.206 325 Q C 0.941 176.794 176.000 -0.244 0.000 0.987 325 Q CA 1.868 57.540 55.803 -0.217 0.000 0.858 325 Q CB 0.065 28.694 28.738 -0.181 0.000 0.905 325 Q HN 0.582 nan 8.270 nan 0.000 0.420 326 E N -0.273 119.832 120.200 -0.158 0.000 2.401 326 E HA -0.170 4.179 4.350 -0.003 0.000 0.199 326 E C 1.008 177.490 176.600 -0.198 0.000 1.023 326 E CA 0.921 57.237 56.400 -0.141 0.000 0.859 326 E CB 0.056 29.728 29.700 -0.046 0.000 0.780 326 E HN 0.569 nan 8.360 nan 0.000 0.523 327 E N 0.191 120.272 120.200 -0.199 0.000 2.474 327 E HA 0.056 4.404 4.350 -0.003 0.000 0.195 327 E C -0.242 176.191 176.600 -0.277 0.000 1.039 327 E CA -0.109 56.209 56.400 -0.136 0.000 0.881 327 E CB 0.964 30.639 29.700 -0.041 0.000 0.970 327 E HN -0.064 nan 8.360 nan 0.000 0.486 328 V N 3.036 122.682 119.914 -0.448 0.000 2.385 328 V HA 0.134 4.252 4.120 -0.003 0.000 0.269 328 V C -0.257 175.486 176.094 -0.586 0.000 1.043 328 V CA -0.313 61.754 62.300 -0.388 0.000 0.906 328 V CB 0.459 32.079 31.823 -0.339 0.000 0.995 328 V HN 0.229 nan 8.190 nan 0.000 0.467 329 H N 3.031 122.071 119.070 -0.051 0.000 2.667 329 H HA 0.390 4.944 4.556 -0.003 0.000 0.353 329 H C -0.727 174.597 175.328 -0.006 0.000 1.072 329 H CA -0.664 55.370 56.048 -0.024 0.000 1.214 329 H CB 2.252 32.008 29.762 -0.010 0.000 1.600 329 H HN 0.379 nan 8.280 nan 0.000 0.527 330 V N 4.046 124.026 119.914 0.111 0.000 2.479 330 V HA 0.134 4.252 4.120 -0.003 0.000 0.281 330 V C 0.700 176.860 176.094 0.110 0.000 1.031 330 V CA 0.193 62.545 62.300 0.086 0.000 1.038 330 V CB 0.365 32.225 31.823 0.061 0.000 0.981 330 V HN 0.599 nan 8.190 nan 0.000 0.478 331 R N 3.669 124.244 120.500 0.126 0.000 2.575 331 R HA 0.618 4.956 4.340 -0.003 0.000 0.293 331 R C 0.394 176.839 176.300 0.243 0.000 0.983 331 R CA 0.498 56.688 56.100 0.151 0.000 0.887 331 R CB 1.710 32.096 30.300 0.144 0.000 1.184 331 R HN 1.013 nan 8.270 nan 0.000 0.445 332 G N 2.150 111.037 108.800 0.145 0.000 2.601 332 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.252 332 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.252 332 G C -1.124 173.795 174.900 0.031 0.000 1.294 332 G CA 0.308 45.407 45.100 -0.001 0.000 0.912 332 G HN 0.856 nan 8.290 nan 0.000 0.574 333 H N -0.921 117.989 119.070 -0.267 0.000 3.038 333 H HA 0.680 5.234 4.556 -0.003 0.000 0.362 333 H C -0.131 175.140 175.328 -0.095 0.000 1.167 333 H CA 0.368 56.342 56.048 -0.122 0.000 1.197 333 H CB 1.553 31.228 29.762 -0.144 0.000 1.840 333 H HN 1.478 nan 8.280 nan 0.000 0.540 334 A N 3.268 126.096 122.820 0.014 0.000 2.475 334 A HA 0.694 5.012 4.320 -0.003 0.000 0.301 334 A C -1.518 176.149 177.584 0.139 0.000 1.059 334 A CA -0.574 51.545 52.037 0.137 0.000 0.710 334 A CB 1.551 20.655 19.000 0.173 0.000 1.288 334 A HN 0.413 nan 8.150 nan 0.000 0.408 335 V N 1.257 121.272 119.914 0.168 0.000 2.656 335 V HA 0.560 4.678 4.120 -0.003 0.000 0.307 335 V C -0.234 175.933 176.094 0.122 0.000 1.051 335 V CA -0.519 61.888 62.300 0.178 0.000 0.893 335 V CB 1.762 33.735 31.823 0.249 0.000 0.999 335 V HN 0.983 nan 8.190 nan 0.000 0.426 336 E N 2.731 122.988 120.200 0.094 0.000 2.187 336 E HA 0.510 4.858 4.350 -0.003 0.000 0.268 336 E C -1.568 175.067 176.600 0.058 0.000 0.896 336 E CA -0.443 55.994 56.400 0.062 0.000 0.766 336 E CB 1.639 31.349 29.700 0.017 0.000 1.142 336 E HN 0.745 nan 8.360 nan 0.000 0.408 337 C N 4.801 124.142 119.300 0.068 0.000 2.298 337 C HA 0.453 4.911 4.460 -0.003 0.000 0.323 337 C C 0.122 175.155 174.990 0.071 0.000 1.284 337 C CA -0.738 58.316 59.018 0.061 0.000 1.577 337 C CB 0.128 27.911 27.740 0.072 0.000 2.249 337 C HN 0.739 nan 8.230 nan 0.000 0.497 338 R N 3.004 123.533 120.500 0.049 0.000 2.442 338 R HA 0.401 4.739 4.340 -0.003 0.000 0.291 338 R C -0.424 175.929 176.300 0.088 0.000 1.069 338 R CA -0.051 56.078 56.100 0.049 0.000 1.022 338 R CB 0.419 30.736 30.300 0.029 0.000 0.976 338 R HN 0.541 nan 8.270 nan 0.000 0.443 339 I N 3.307 123.942 120.570 0.109 0.000 2.330 339 I HA 0.226 4.394 4.170 -0.003 0.000 0.289 339 I C -0.239 175.955 176.117 0.127 0.000 1.001 339 I CA -0.614 60.780 61.300 0.156 0.000 1.193 339 I CB 1.135 39.302 38.000 0.277 0.000 1.345 339 I HN 0.602 nan 8.210 nan 0.000 0.461 340 N N 3.723 122.495 118.700 0.121 0.000 2.314 340 N HA 0.589 5.327 4.740 -0.003 0.000 0.304 340 N C -0.211 175.361 175.510 0.105 0.000 1.073 340 N CA -0.658 52.458 53.050 0.111 0.000 0.822 340 N CB 2.135 40.688 38.487 0.109 0.000 1.280 340 N HN 0.696 nan 8.380 nan 0.000 0.489 341 A N 2.183 125.062 122.820 0.098 0.000 2.797 341 A HA 0.198 4.516 4.320 -0.003 0.000 0.296 341 A C -0.247 177.374 177.584 0.062 0.000 1.580 341 A CA 0.056 52.139 52.037 0.076 0.000 1.277 341 A CB -0.772 18.272 19.000 0.073 0.000 1.101 341 A HN 0.799 nan 8.150 nan 0.000 0.562 342 E N 1.176 121.410 120.200 0.055 0.000 2.392 342 E HA 0.336 4.684 4.350 -0.003 0.000 0.279 342 E C -1.613 174.988 176.600 0.002 0.000 0.964 342 E CA -1.017 55.410 56.400 0.045 0.000 0.777 342 E CB 0.971 30.726 29.700 0.091 0.000 1.249 342 E HN 0.174 nan 8.360 nan 0.000 0.449 343 D N 2.985 123.367 120.400 -0.030 0.000 2.358 343 D HA 0.082 4.721 4.640 -0.003 0.000 0.258 343 D C -1.288 174.894 176.300 -0.196 0.000 1.223 343 D CA -2.263 51.686 54.000 -0.085 0.000 0.886 343 D CB 1.299 42.053 40.800 -0.076 0.000 1.120 343 D HN 0.229 nan 8.370 nan 0.000 0.482 344 P HA -0.096 nan 4.420 nan 0.000 0.222 344 P C 0.472 177.452 177.300 -0.533 0.000 1.147 344 P CA 0.928 63.811 63.100 -0.361 0.000 0.790 344 P CB 0.296 31.887 31.700 -0.181 0.000 0.780 345 N N -0.624 117.873 118.700 -0.338 0.000 2.354 345 N HA -0.056 4.682 4.740 -0.003 0.000 0.179 345 N C 1.398 176.728 175.510 -0.299 0.000 1.021 345 N CA 1.565 54.451 53.050 -0.273 0.000 0.887 345 N CB -0.094 38.308 38.487 -0.142 0.000 0.974 345 N HN 0.276 nan 8.380 nan 0.000 0.437 346 T N -4.032 110.334 114.554 -0.313 0.000 2.986 346 T HA 0.177 4.526 4.350 -0.003 0.000 0.264 346 T C 0.328 175.034 174.700 0.011 0.000 0.964 346 T CA -0.390 61.638 62.100 -0.119 0.000 0.895 346 T CB -0.096 68.749 68.868 -0.039 0.000 1.163 346 T HN 0.098 nan 8.240 nan 0.000 0.517 347 F N 0.810 120.766 119.950 0.010 0.000 3.084 347 F HA -0.150 4.376 4.527 -0.003 0.000 0.286 347 F C 0.119 175.928 175.800 0.014 0.000 0.855 347 F CA -0.088 57.920 58.000 0.014 0.000 1.091 347 F CB -2.356 36.653 39.000 0.016 0.000 1.177 347 F HN 0.302 nan 8.300 nan 0.000 0.542 348 L N 0.933 122.214 121.223 0.097 0.000 2.343 348 L HA 0.495 4.834 4.340 -0.003 0.000 0.275 348 L C -1.785 175.112 176.870 0.045 0.000 1.056 348 L CA -2.060 52.821 54.840 0.068 0.000 0.804 348 L CB 0.844 42.924 42.059 0.035 0.000 1.203 348 L HN -0.346 nan 8.230 nan 0.000 0.440 349 P HA -0.064 nan 4.420 nan 0.000 0.265 349 P C -0.644 176.660 177.300 0.007 0.000 1.187 349 P CA 0.215 63.332 63.100 0.029 0.000 0.766 349 P CB 0.578 32.288 31.700 0.016 0.000 0.820 350 S N 2.916 118.621 115.700 0.008 0.000 2.158 350 S HA 0.365 4.833 4.470 -0.003 0.000 0.160 350 S C -2.449 172.144 174.600 -0.011 0.000 1.693 350 S CA -1.590 56.606 58.200 -0.007 0.000 1.251 350 S CB -0.140 63.058 63.200 -0.004 0.000 1.153 350 S HN 0.232 nan 8.310 nan 0.000 0.439 351 P HA 0.659 nan 4.420 nan 0.000 0.275 351 P C 0.464 177.729 177.300 -0.060 0.000 1.266 351 P CA 0.231 63.302 63.100 -0.048 0.000 0.793 351 P CB 0.662 32.307 31.700 -0.092 0.000 1.074 352 G N -1.040 107.710 108.800 -0.082 0.000 2.346 352 G HA2 0.059 4.017 3.960 -0.003 0.000 0.294 352 G HA3 0.059 4.017 3.960 -0.003 0.000 0.294 352 G C -1.599 173.235 174.900 -0.111 0.000 1.294 352 G CA -0.804 44.244 45.100 -0.086 0.000 0.962 352 G HN 0.677 nan 8.290 nan 0.000 0.508 353 K N 0.259 120.605 120.400 -0.090 0.000 2.258 353 K HA 0.551 4.869 4.320 -0.003 0.000 0.284 353 K C 0.203 176.772 176.600 -0.052 0.000 1.051 353 K CA -0.617 55.611 56.287 -0.099 0.000 0.923 353 K CB 0.375 32.835 32.500 -0.067 0.000 1.046 353 K HN 0.370 nan 8.250 nan 0.000 0.474 354 I N 4.967 125.506 120.570 -0.053 0.000 2.436 354 I HA -0.043 4.126 4.170 -0.003 0.000 0.289 354 I C 1.567 177.711 176.117 0.045 0.000 1.083 354 I CA -0.074 61.236 61.300 0.016 0.000 1.372 354 I CB 1.198 39.216 38.000 0.030 0.000 1.408 354 I HN 0.821 nan 8.210 nan 0.000 0.516 355 T N 2.879 117.469 114.554 0.060 0.000 3.031 355 T HA 0.096 4.444 4.350 -0.003 0.000 0.254 355 T C 0.877 175.634 174.700 0.095 0.000 1.060 355 T CA 0.078 62.217 62.100 0.065 0.000 1.135 355 T CB 0.244 69.138 68.868 0.043 0.000 0.896 355 T HN 0.530 nan 8.240 nan 0.000 0.472 356 R N -0.254 120.315 120.500 0.115 0.000 2.574 356 R HA 0.626 4.964 4.340 -0.003 0.000 0.288 356 R C -2.267 174.164 176.300 0.218 0.000 1.004 356 R CA -1.056 55.125 56.100 0.134 0.000 0.895 356 R CB 1.650 31.994 30.300 0.073 0.000 1.191 356 R HN 0.313 nan 8.270 nan 0.000 0.444 357 F N 3.124 123.121 119.950 0.077 0.000 2.569 357 F HA 0.442 4.968 4.527 -0.002 0.000 0.312 357 F C -1.572 174.298 175.800 0.116 0.000 1.109 357 F CA -0.592 57.455 58.000 0.078 0.000 0.919 357 F CB 1.788 40.843 39.000 0.091 0.000 1.211 357 F HN 0.710 nan 8.300 nan 0.000 0.446 358 H N 3.973 122.367 119.070 -1.126 0.000 3.017 358 H HA 0.687 5.243 4.556 -0.001 0.000 0.340 358 H C -1.292 173.272 175.328 -1.272 0.000 1.014 358 H CA -0.309 55.133 56.048 -1.009 0.000 1.341 358 H CB 1.702 31.191 29.762 -0.455 0.000 1.739 358 H HN 0.899 nan 8.280 nan 0.000 0.506 359 A N 6.031 127.950 122.820 -1.501 0.000 2.354 359 A HA 0.479 4.797 4.320 -0.003 0.000 0.269 359 A C -2.286 174.839 177.584 -0.764 0.000 1.109 359 A CA -1.358 49.998 52.037 -1.134 0.000 0.800 359 A CB -0.066 18.506 19.000 -0.713 0.000 1.045 359 A HN 0.600 nan 8.150 nan 0.000 0.489 360 P HA 0.433 nan 4.420 nan 0.000 0.274 360 P C 0.229 177.437 177.300 -0.153 0.000 1.237 360 P CA 0.166 63.108 63.100 -0.264 0.000 0.793 360 P CB 1.270 32.862 31.700 -0.180 0.000 0.977 361 G N -1.562 107.202 108.800 -0.059 0.000 3.086 361 G HA2 0.734 4.692 3.960 -0.003 0.000 0.282 361 G HA3 0.734 4.692 3.960 -0.003 0.000 0.282 361 G C -0.468 174.463 174.900 0.052 0.000 1.343 361 G CA -0.550 44.553 45.100 0.006 0.000 0.895 361 G HN 0.823 nan 8.290 nan 0.000 0.557 362 G N -2.018 106.833 108.800 0.086 0.000 2.479 362 G HA2 0.368 4.326 3.960 -0.003 0.000 0.686 362 G HA3 0.368 4.326 3.960 -0.003 0.000 0.686 362 G C -0.676 174.354 174.900 0.217 0.000 1.295 362 G CA -0.382 44.796 45.100 0.130 0.000 0.922 362 G HN 1.388 nan 8.290 nan 0.000 0.582 363 F N 2.112 122.093 119.950 0.052 0.000 2.602 363 F HA 0.436 4.961 4.527 -0.004 0.000 0.385 363 F C 1.688 177.545 175.800 0.096 0.000 1.063 363 F CA 0.979 59.020 58.000 0.068 0.000 1.233 363 F CB 0.487 39.525 39.000 0.062 0.000 1.067 363 F HN 2.212 nan 8.300 nan 0.000 0.564 364 G N 3.852 112.674 108.800 0.036 0.000 2.162 364 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.260 364 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.260 364 G C -0.395 174.548 174.900 0.072 0.000 0.976 364 G CA 0.164 45.236 45.100 -0.047 0.000 0.655 364 G HN 0.771 nan 8.290 nan 0.000 0.533 365 V N 0.911 120.890 119.914 0.108 0.000 2.370 365 V HA 0.641 4.760 4.120 -0.003 0.000 0.279 365 V C 0.602 176.779 176.094 0.139 0.000 1.029 365 V CA -0.513 61.858 62.300 0.119 0.000 0.870 365 V CB 1.530 33.417 31.823 0.106 0.000 0.984 365 V HN 0.442 nan 8.190 nan 0.000 0.451 366 R N 5.154 125.746 120.500 0.154 0.000 2.439 366 R HA 0.326 4.664 4.340 -0.003 0.000 0.310 366 R C -1.404 175.044 176.300 0.246 0.000 0.955 366 R CA -0.576 55.621 56.100 0.161 0.000 0.853 366 R CB 1.348 31.704 30.300 0.093 0.000 1.171 366 R HN 0.848 nan 8.270 nan 0.000 0.449 367 W N 6.447 127.773 121.300 0.044 0.000 2.361 367 W HA 0.332 4.991 4.660 -0.001 0.000 0.314 367 W C -1.262 175.291 176.519 0.056 0.000 1.041 367 W CA -0.591 56.789 57.345 0.058 0.000 1.241 367 W CB 1.681 31.186 29.460 0.075 0.000 1.279 367 W HN 0.511 nan 8.180 nan 0.000 0.436 368 E N 4.806 124.674 120.200 -0.552 0.000 2.183 368 E HA 0.270 4.618 4.350 -0.003 0.000 0.250 368 E C -1.064 175.075 176.600 -0.769 0.000 0.901 368 E CA -0.151 55.957 56.400 -0.487 0.000 0.741 368 E CB 1.772 31.314 29.700 -0.262 0.000 1.182 368 E HN 0.328 nan 8.360 nan 0.000 0.425 369 S N 1.503 116.782 115.700 -0.701 0.000 2.556 369 S HA 0.145 4.613 4.470 -0.003 0.000 0.280 369 S C 0.259 174.727 174.600 -0.219 0.000 1.141 369 S CA -0.660 57.217 58.200 -0.540 0.000 0.883 369 S CB 0.520 63.175 63.200 -0.908 0.000 1.103 369 S HN 0.594 nan 8.310 nan 0.000 0.453 370 H N 3.527 122.462 119.070 -0.225 0.000 2.548 370 H HA 0.260 4.814 4.556 -0.003 0.000 0.265 370 H C 1.012 176.187 175.328 -0.254 0.000 0.969 370 H CA 0.248 56.186 56.048 -0.184 0.000 1.155 370 H CB -0.770 28.870 29.762 -0.202 0.000 1.394 370 H HN 0.670 nan 8.280 nan 0.000 0.570 371 I N -0.225 119.916 120.570 -0.714 0.000 2.779 371 I HA 0.349 4.517 4.170 -0.003 0.000 0.285 371 I C -0.603 175.181 176.117 -0.556 0.000 1.134 371 I CA -0.903 59.950 61.300 -0.745 0.000 1.398 371 I CB 0.596 38.228 38.000 -0.613 0.000 1.404 371 I HN 0.043 nan 8.210 nan 0.000 0.587 372 Y N 2.925 122.971 120.300 -0.423 0.000 2.670 372 Y HA 0.765 5.313 4.550 -0.004 0.000 0.334 372 Y C -0.512 175.406 175.900 0.030 0.000 1.185 372 Y CA -1.583 56.395 58.100 -0.204 0.000 1.053 372 Y CB 0.495 38.930 38.460 -0.041 0.000 1.298 372 Y HN 0.817 nan 8.280 nan 0.000 0.459 373 A N 1.052 124.099 122.820 0.379 0.000 2.524 373 A HA 0.460 4.778 4.320 -0.003 0.000 0.250 373 A C 1.366 179.115 177.584 0.275 0.000 1.078 373 A CA 0.886 53.101 52.037 0.297 0.000 0.761 373 A CB -1.255 17.922 19.000 0.295 0.000 1.012 373 A HN 2.244 nan 8.150 nan 0.000 0.500 374 G N 0.698 109.584 108.800 0.142 0.000 2.195 374 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.246 374 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.246 374 G C 0.143 175.051 174.900 0.012 0.000 0.984 374 G CA 0.446 45.615 45.100 0.114 0.000 0.633 374 G HN 1.609 nan 8.290 nan 0.000 0.525 375 Y N 2.709 122.799 120.300 -0.350 0.000 2.377 375 Y HA 0.569 5.117 4.550 -0.004 0.000 0.330 375 Y C 0.420 176.170 175.900 -0.251 0.000 1.108 375 Y CA 0.462 58.225 58.100 -0.561 0.000 1.308 375 Y CB 1.053 38.775 38.460 -1.231 0.000 1.216 375 Y HN 0.057 nan 8.280 nan 0.000 0.518 376 T N 6.823 120.812 114.554 -0.942 0.000 2.744 376 T HA 0.300 4.648 4.350 -0.003 0.000 0.291 376 T C -0.666 173.416 174.700 -1.029 0.000 0.957 376 T CA -0.582 61.094 62.100 -0.707 0.000 1.002 376 T CB 0.415 69.078 68.868 -0.342 0.000 0.919 376 T HN 0.481 nan 8.240 nan 0.000 0.468 377 V N 8.086 127.680 119.914 -0.533 0.000 2.446 377 V HA 0.178 4.296 4.120 -0.003 0.000 0.276 377 V C -1.844 174.186 176.094 -0.107 0.000 1.030 377 V CA -1.512 60.677 62.300 -0.185 0.000 1.033 377 V CB 0.019 31.841 31.823 -0.002 0.000 0.993 377 V HN 0.701 nan 8.190 nan 0.000 0.477 378 P HA 0.247 nan 4.420 nan 0.000 0.274 378 P C -2.020 175.184 177.300 -0.159 0.000 1.246 378 P CA -1.712 61.381 63.100 -0.013 0.000 0.795 378 P CB 0.190 32.064 31.700 0.290 0.000 1.006 379 P HA -0.006 nan 4.420 nan 0.000 0.245 379 P C 0.435 177.429 177.300 -0.511 0.000 1.206 379 P CA 1.015 63.825 63.100 -0.484 0.000 0.781 379 P CB -0.034 31.324 31.700 -0.571 0.000 0.994 380 Y N -1.524 118.555 120.300 -0.367 0.000 2.517 380 Y HA 0.090 4.638 4.550 -0.003 0.000 0.281 380 Y C 1.237 176.802 175.900 -0.558 0.000 1.125 380 Y CA 0.166 57.900 58.100 -0.611 0.000 1.283 380 Y CB -0.389 37.460 38.460 -1.018 0.000 1.042 380 Y HN -0.085 nan 8.280 nan 0.000 0.547 381 Y N -0.864 119.578 120.300 0.235 0.000 2.772 381 Y HA 0.329 4.877 4.550 -0.003 0.000 0.324 381 Y C 0.154 176.129 175.900 0.124 0.000 1.169 381 Y CA -1.957 56.270 58.100 0.212 0.000 1.198 381 Y CB 0.270 38.879 38.460 0.249 0.000 1.402 381 Y HN -0.286 nan 8.280 nan 0.000 0.577 382 D N -0.039 120.527 120.400 0.277 0.000 2.382 382 D HA 0.036 4.674 4.640 -0.003 0.000 0.240 382 D C 0.953 177.347 176.300 0.156 0.000 1.146 382 D CA 0.347 54.438 54.000 0.152 0.000 0.897 382 D CB 1.140 41.996 40.800 0.094 0.000 1.197 382 D HN 0.574 nan 8.370 nan 0.000 0.432 383 S N 1.105 116.874 115.700 0.115 0.000 2.522 383 S HA -0.080 4.388 4.470 -0.003 0.000 0.227 383 S C 1.041 175.715 174.600 0.122 0.000 0.986 383 S CA -0.010 58.258 58.200 0.112 0.000 0.929 383 S CB -0.064 63.190 63.200 0.091 0.000 0.769 383 S HN 0.515 nan 8.310 nan 0.000 0.529 384 M N 2.829 122.500 119.600 0.118 0.000 2.251 384 M HA 0.261 4.739 4.480 -0.003 0.000 0.346 384 M C 0.679 177.071 176.300 0.154 0.000 1.499 384 M CA -0.040 55.328 55.300 0.113 0.000 1.128 384 M CB 0.441 33.091 32.600 0.084 0.000 1.809 384 M HN 0.494 nan 8.290 nan 0.000 0.464 385 I N 1.477 122.128 120.570 0.134 0.000 4.035 385 I HA 0.553 4.721 4.170 -0.003 0.000 0.321 385 I C 0.594 176.706 176.117 -0.009 0.000 1.289 385 I CA -0.175 61.204 61.300 0.131 0.000 1.236 385 I CB 0.383 38.431 38.000 0.080 0.000 1.076 385 I HN 0.638 nan 8.210 nan 0.000 0.418 386 G N 1.020 109.796 108.800 -0.040 0.000 2.559 386 G HA2 0.585 4.543 3.960 -0.003 0.000 0.291 386 G HA3 0.585 4.543 3.960 -0.003 0.000 0.291 386 G C -1.925 172.835 174.900 -0.233 0.000 1.424 386 G CA -0.834 44.086 45.100 -0.300 0.000 0.786 386 G HN 0.055 nan 8.290 nan 0.000 0.485 387 K N -0.300 119.850 120.400 -0.416 0.000 2.507 387 K HA 0.531 4.850 4.320 -0.003 0.000 0.251 387 K C -1.510 175.032 176.600 -0.097 0.000 0.943 387 K CA -0.670 55.516 56.287 -0.167 0.000 0.794 387 K CB 2.723 35.141 32.500 -0.137 0.000 1.188 387 K HN 0.348 nan 8.250 nan 0.000 0.428 388 L N 4.720 126.044 121.223 0.168 0.000 2.287 388 L HA 0.564 4.902 4.340 -0.003 0.000 0.287 388 L C -1.511 175.463 176.870 0.173 0.000 1.022 388 L CA -0.408 54.628 54.840 0.327 0.000 0.814 388 L CB 0.788 43.099 42.059 0.419 0.000 1.217 388 L HN 0.543 nan 8.230 nan 0.000 0.420 389 I N 5.028 125.691 120.570 0.155 0.000 2.418 389 I HA 0.414 4.582 4.170 -0.003 0.000 0.287 389 I C -0.793 175.399 176.117 0.125 0.000 1.008 389 I CA -0.058 61.306 61.300 0.107 0.000 1.104 389 I CB 1.655 39.687 38.000 0.053 0.000 1.264 389 I HN 0.504 nan 8.210 nan 0.000 0.438 390 C N 5.275 124.650 119.300 0.123 0.000 2.417 390 C HA 0.565 5.023 4.460 -0.003 0.000 0.324 390 C C -0.526 174.548 174.990 0.139 0.000 1.240 390 C CA -0.828 58.260 59.018 0.118 0.000 1.632 390 C CB 0.887 28.682 27.740 0.092 0.000 2.241 390 C HN 0.693 nan 8.230 nan 0.000 0.499 391 Y N 1.497 121.784 120.300 -0.021 0.000 2.468 391 Y HA 0.783 5.331 4.550 -0.003 0.000 0.342 391 Y C 0.143 175.982 175.900 -0.102 0.000 1.021 391 Y CA 0.083 58.158 58.100 -0.042 0.000 1.079 391 Y CB 1.607 40.029 38.460 -0.063 0.000 1.226 391 Y HN 0.833 nan 8.280 nan 0.000 0.460 392 G N 3.193 111.470 108.800 -0.871 0.000 2.684 392 G HA2 0.217 4.175 3.960 -0.003 0.000 0.290 392 G HA3 0.217 4.175 3.960 -0.003 0.000 0.290 392 G C -0.465 173.913 174.900 -0.871 0.000 1.425 392 G CA -0.571 44.094 45.100 -0.724 0.000 0.822 392 G HN 0.639 nan 8.290 nan 0.000 0.482 393 E N -0.651 119.282 120.200 -0.444 0.000 2.333 393 E HA -0.089 4.259 4.350 -0.003 0.000 0.198 393 E C 0.437 176.928 176.600 -0.181 0.000 1.007 393 E CA 1.194 57.447 56.400 -0.245 0.000 0.845 393 E CB -0.250 29.397 29.700 -0.088 0.000 0.766 393 E HN 0.532 nan 8.360 nan 0.000 0.507 394 N N -1.133 117.448 118.700 -0.198 0.000 2.853 394 N HA 0.165 4.903 4.740 -0.003 0.000 0.258 394 N C 0.190 175.570 175.510 -0.217 0.000 1.444 394 N CA -0.816 52.142 53.050 -0.155 0.000 0.837 394 N CB 1.067 39.477 38.487 -0.128 0.000 1.489 394 N HN -0.174 nan 8.380 nan 0.000 0.529 395 R N -0.585 119.704 120.500 -0.353 0.000 2.081 395 R HA -0.120 4.218 4.340 -0.003 0.000 0.235 395 R C 0.184 176.282 176.300 -0.335 0.000 1.131 395 R CA 1.899 57.624 56.100 -0.625 0.000 0.960 395 R CB -0.411 29.327 30.300 -0.937 0.000 0.856 395 R HN 0.629 nan 8.270 nan 0.000 0.436 396 D N -0.241 120.013 120.400 -0.243 0.000 2.123 396 D HA -0.136 4.502 4.640 -0.003 0.000 0.196 396 D C 1.904 178.139 176.300 -0.108 0.000 0.992 396 D CA 1.225 55.133 54.000 -0.154 0.000 0.833 396 D CB -0.129 40.598 40.800 -0.121 0.000 0.954 396 D HN 0.104 nan 8.370 nan 0.000 0.455 397 V N 1.353 121.194 119.914 -0.121 0.000 2.358 397 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 397 V C 2.546 178.584 176.094 -0.093 0.000 1.047 397 V CA 1.689 63.927 62.300 -0.102 0.000 1.035 397 V CB -0.831 30.914 31.823 -0.131 0.000 0.658 397 V HN 0.176 nan 8.190 nan 0.000 0.452 398 A N 0.091 122.842 122.820 -0.114 0.000 1.892 398 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 398 A C 2.188 179.784 177.584 0.021 0.000 1.188 398 A CA 2.228 54.237 52.037 -0.047 0.000 0.631 398 A CB -0.597 18.405 19.000 0.003 0.000 0.822 398 A HN 0.518 nan 8.150 nan 0.000 0.447 399 I N -0.474 120.106 120.570 0.017 0.000 2.252 399 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 399 I C 2.993 179.150 176.117 0.066 0.000 1.102 399 I CA 0.941 62.294 61.300 0.089 0.000 1.385 399 I CB -0.386 37.668 38.000 0.090 0.000 1.064 399 I HN 0.365 nan 8.210 nan 0.000 0.414 400 A N 1.012 123.846 122.820 0.024 0.000 1.883 400 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 400 A C 2.394 179.995 177.584 0.028 0.000 1.186 400 A CA 1.746 53.796 52.037 0.022 0.000 0.624 400 A CB -0.642 18.359 19.000 0.002 0.000 0.822 400 A HN 0.318 nan 8.150 nan 0.000 0.444 401 R N -1.902 118.610 120.500 0.021 0.000 2.096 401 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 401 R C 2.199 178.527 176.300 0.046 0.000 1.127 401 R CA 1.617 57.735 56.100 0.030 0.000 0.968 401 R CB -0.348 29.960 30.300 0.015 0.000 0.861 401 R HN 0.588 nan 8.270 nan 0.000 0.440 402 M N 1.309 120.945 119.600 0.060 0.000 2.099 402 M HA -0.134 4.344 4.480 -0.003 0.000 0.262 402 M C 1.615 177.950 176.300 0.058 0.000 1.067 402 M CA 1.796 57.140 55.300 0.073 0.000 1.124 402 M CB 0.021 32.679 32.600 0.097 0.000 1.353 402 M HN -0.138 nan 8.290 nan 0.000 0.410 403 K N -0.027 120.407 120.400 0.056 0.000 2.020 403 K HA -0.198 4.120 4.320 -0.003 0.000 0.212 403 K C 1.805 178.423 176.600 0.031 0.000 1.050 403 K CA 2.275 58.588 56.287 0.044 0.000 0.929 403 K CB -0.566 31.961 32.500 0.046 0.000 0.714 403 K HN 0.592 nan 8.250 nan 0.000 0.443 404 N N 0.177 118.895 118.700 0.029 0.000 2.120 404 N HA -0.156 4.582 4.740 -0.003 0.000 0.188 404 N C 1.901 177.418 175.510 0.012 0.000 1.024 404 N CA 0.801 53.864 53.050 0.021 0.000 0.852 404 N CB -0.134 38.368 38.487 0.025 0.000 1.003 404 N HN 0.199 nan 8.380 nan 0.000 0.424 405 A N 1.476 124.307 122.820 0.019 0.000 1.898 405 A HA -0.065 4.253 4.320 -0.003 0.000 0.216 405 A C 2.168 179.740 177.584 -0.019 0.000 1.181 405 A CA 0.953 52.992 52.037 0.003 0.000 0.620 405 A CB -0.735 18.287 19.000 0.035 0.000 0.819 405 A HN 0.159 nan 8.150 nan 0.000 0.442 406 L N -0.612 120.617 121.223 0.009 0.000 2.127 406 L HA -0.229 4.109 4.340 -0.003 0.000 0.211 406 L C 2.766 179.628 176.870 -0.013 0.000 1.089 406 L CA 1.169 56.013 54.840 0.007 0.000 0.757 406 L CB -0.384 41.693 42.059 0.029 0.000 0.899 406 L HN 0.423 nan 8.230 nan 0.000 0.434 407 Q N -0.440 119.354 119.800 -0.011 0.000 2.245 407 Q HA -0.140 4.198 4.340 -0.003 0.000 0.201 407 Q C 1.917 177.897 176.000 -0.032 0.000 0.955 407 Q CA 0.950 56.744 55.803 -0.015 0.000 0.870 407 Q CB 0.126 28.861 28.738 -0.005 0.000 0.945 407 Q HN 0.585 nan 8.270 nan 0.000 0.461 408 E N 0.281 120.456 120.200 -0.042 0.000 2.216 408 E HA -0.060 4.288 4.350 -0.003 0.000 0.192 408 E C 0.212 176.753 176.600 -0.098 0.000 0.988 408 E CA -0.211 56.158 56.400 -0.052 0.000 0.834 408 E CB 0.207 29.881 29.700 -0.044 0.000 0.772 408 E HN 0.024 nan 8.360 nan 0.000 0.479 409 L N 1.878 123.013 121.223 -0.147 0.000 2.477 409 L HA 0.107 4.445 4.340 -0.003 0.000 0.272 409 L C -0.621 176.158 176.870 -0.151 0.000 1.157 409 L CA 0.781 55.477 54.840 -0.240 0.000 0.889 409 L CB 0.278 42.195 42.059 -0.237 0.000 1.158 409 L HN -0.071 nan 8.230 nan 0.000 0.473 410 I N 7.067 127.521 120.570 -0.195 0.000 2.389 410 I HA 0.369 4.537 4.170 -0.003 0.000 0.288 410 I C -0.627 175.497 176.117 0.011 0.000 0.999 410 I CA -0.282 60.967 61.300 -0.085 0.000 1.129 410 I CB 1.230 39.183 38.000 -0.078 0.000 1.288 410 I HN 0.499 nan 8.210 nan 0.000 0.444 411 I N 5.509 126.138 120.570 0.098 0.000 2.493 411 I HA 0.302 4.470 4.170 -0.003 0.000 0.279 411 I C -1.123 175.063 176.117 0.115 0.000 1.045 411 I CA -0.512 60.907 61.300 0.198 0.000 1.106 411 I CB 1.258 39.397 38.000 0.232 0.000 1.216 411 I HN 0.405 nan 8.210 nan 0.000 0.459 412 D N 3.548 124.012 120.400 0.106 0.000 2.268 412 D HA 0.635 5.273 4.640 -0.003 0.000 0.249 412 D C 1.031 177.365 176.300 0.057 0.000 1.008 412 D CA 0.382 54.420 54.000 0.064 0.000 0.939 412 D CB 2.100 42.930 40.800 0.050 0.000 1.170 412 D HN 0.744 nan 8.370 nan 0.000 0.468 413 G N 0.042 108.862 108.800 0.034 0.000 2.284 413 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.230 413 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.230 413 G C 0.357 175.263 174.900 0.010 0.000 1.021 413 G CA 0.448 45.560 45.100 0.019 0.000 0.619 413 G HN 0.615 nan 8.290 nan 0.000 0.510 414 I N -2.228 118.353 120.570 0.020 0.000 3.108 414 I HA 0.836 5.005 4.170 -0.003 0.000 0.312 414 I C -0.257 175.872 176.117 0.020 0.000 1.095 414 I CA -1.654 59.654 61.300 0.013 0.000 1.000 414 I CB 1.652 39.661 38.000 0.015 0.000 1.229 414 I HN -0.075 nan 8.210 nan 0.000 0.454 415 K N 1.657 122.065 120.400 0.012 0.000 2.174 415 K HA 0.576 4.894 4.320 -0.003 0.000 0.275 415 K C -0.314 176.303 176.600 0.028 0.000 1.015 415 K CA -0.482 55.811 56.287 0.010 0.000 0.933 415 K CB 1.565 34.059 32.500 -0.011 0.000 1.025 415 K HN 0.866 nan 8.250 nan 0.000 0.463 416 T N -1.932 112.643 114.554 0.034 0.000 2.887 416 T HA 0.212 4.560 4.350 -0.003 0.000 0.292 416 T C 0.306 175.035 174.700 0.049 0.000 1.087 416 T CA -1.057 61.078 62.100 0.058 0.000 1.009 416 T CB 0.981 69.901 68.868 0.088 0.000 1.203 416 T HN 0.600 nan 8.240 nan 0.000 0.518 417 N N 0.464 119.210 118.700 0.076 0.000 2.313 417 N HA 0.043 4.782 4.740 -0.003 0.000 0.207 417 N C 1.296 176.851 175.510 0.075 0.000 1.141 417 N CA -0.206 52.892 53.050 0.081 0.000 0.830 417 N CB -0.552 38.011 38.487 0.126 0.000 1.008 417 N HN 0.381 nan 8.380 nan 0.000 0.481 418 V N 0.851 120.807 119.914 0.070 0.000 2.332 418 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 418 V C 1.630 177.750 176.094 0.043 0.000 1.055 418 V CA 2.018 64.356 62.300 0.064 0.000 1.038 418 V CB -0.391 31.467 31.823 0.059 0.000 0.651 418 V HN 0.271 nan 8.190 nan 0.000 0.450 419 D N -0.326 120.093 120.400 0.031 0.000 2.144 419 D HA -0.125 4.513 4.640 -0.003 0.000 0.200 419 D C 1.952 178.269 176.300 0.028 0.000 0.978 419 D CA 0.994 55.007 54.000 0.021 0.000 0.833 419 D CB -0.243 40.561 40.800 0.008 0.000 0.961 419 D HN 0.383 nan 8.370 nan 0.000 0.470 420 L N 1.070 122.319 121.223 0.043 0.000 2.017 420 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 420 L C 2.035 178.927 176.870 0.037 0.000 1.073 420 L CA 1.694 56.573 54.840 0.064 0.000 0.745 420 L CB -0.544 41.593 42.059 0.130 0.000 0.894 420 L HN -0.121 nan 8.230 nan 0.000 0.432 421 Q N -0.051 119.769 119.800 0.033 0.000 2.061 421 Q HA -0.209 4.129 4.340 -0.003 0.000 0.204 421 Q C 2.395 178.386 176.000 -0.016 0.000 0.984 421 Q CA 2.386 58.189 55.803 0.000 0.000 0.846 421 Q CB -0.509 28.245 28.738 0.027 0.000 0.902 421 Q HN 0.636 nan 8.270 nan 0.000 0.421 422 I N 0.323 120.898 120.570 0.009 0.000 2.208 422 I HA -0.307 3.861 4.170 -0.003 0.000 0.245 422 I C 2.641 178.766 176.117 0.013 0.000 1.097 422 I CA 1.175 62.483 61.300 0.013 0.000 1.363 422 I CB -0.273 37.739 38.000 0.019 0.000 1.051 422 I HN 0.167 nan 8.210 nan 0.000 0.413 423 R N 0.648 121.158 120.500 0.017 0.000 2.083 423 R HA -0.167 4.171 4.340 -0.003 0.000 0.237 423 R C 2.335 178.647 176.300 0.020 0.000 1.137 423 R CA 1.644 57.761 56.100 0.027 0.000 0.951 423 R CB -0.382 29.939 30.300 0.035 0.000 0.851 423 R HN 0.369 nan 8.270 nan 0.000 0.434 424 I N 0.345 120.896 120.570 -0.031 0.000 2.226 424 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 424 I C 2.248 178.247 176.117 -0.197 0.000 1.100 424 I CA 0.968 62.196 61.300 -0.121 0.000 1.374 424 I CB -0.226 37.634 38.000 -0.233 0.000 1.057 424 I HN 0.166 nan 8.210 nan 0.000 0.413 425 M N 0.165 119.681 119.600 -0.141 0.000 2.213 425 M HA -0.158 4.320 4.480 -0.003 0.000 0.263 425 M C 1.611 178.013 176.300 0.170 0.000 1.062 425 M CA 1.559 56.873 55.300 0.023 0.000 1.105 425 M CB -1.277 31.350 32.600 0.046 0.000 1.385 425 M HN 0.294 nan 8.290 nan 0.000 0.417 426 N N 0.376 119.139 118.700 0.106 0.000 2.353 426 N HA -0.033 4.705 4.740 -0.003 0.000 0.185 426 N C 0.171 175.759 175.510 0.130 0.000 1.098 426 N CA 0.114 53.229 53.050 0.109 0.000 0.872 426 N CB 0.229 38.758 38.487 0.071 0.000 0.970 426 N HN 0.388 nan 8.380 nan 0.000 0.467 427 D N 1.838 122.337 120.400 0.165 0.000 2.417 427 D HA -0.060 4.578 4.640 -0.003 0.000 0.250 427 D C 1.082 177.506 176.300 0.207 0.000 1.166 427 D CA 0.106 54.226 54.000 0.199 0.000 0.881 427 D CB 1.234 42.188 40.800 0.256 0.000 1.164 427 D HN 0.355 nan 8.370 nan 0.000 0.467 428 E N 3.324 123.613 120.200 0.149 0.000 2.204 428 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 428 E C 0.910 177.556 176.600 0.077 0.000 0.989 428 E CA 0.669 57.130 56.400 0.102 0.000 0.824 428 E CB 0.004 29.747 29.700 0.071 0.000 0.756 428 E HN 0.373 nan 8.360 nan 0.000 0.477 429 N N 0.426 119.162 118.700 0.060 0.000 2.216 429 N HA -0.102 4.636 4.740 -0.003 0.000 0.183 429 N C 1.595 177.069 175.510 -0.061 0.000 1.017 429 N CA 0.997 54.000 53.050 -0.077 0.000 0.861 429 N CB -0.352 37.955 38.487 -0.299 0.000 0.986 429 N HN 0.242 nan 8.380 nan 0.000 0.428 430 F N 2.354 122.236 119.950 -0.114 0.000 2.134 430 F HA -0.178 4.347 4.527 -0.003 0.000 0.299 430 F C 2.442 178.231 175.800 -0.019 0.000 1.097 430 F CA 1.403 59.370 58.000 -0.055 0.000 1.264 430 F CB -0.060 38.948 39.000 0.014 0.000 1.001 430 F HN -0.013 nan 8.300 nan 0.000 0.479 431 Q N -0.780 118.984 119.800 -0.061 0.000 2.096 431 Q HA -0.282 4.056 4.340 -0.003 0.000 0.204 431 Q C 2.314 178.206 176.000 -0.180 0.000 0.982 431 Q CA 1.767 57.479 55.803 -0.152 0.000 0.850 431 Q CB -0.575 28.169 28.738 0.010 0.000 0.901 431 Q HN 0.587 nan 8.270 nan 0.000 0.422 432 H N -0.283 118.682 119.070 -0.175 0.000 2.357 432 H HA -0.017 4.537 4.556 -0.003 0.000 0.301 432 H C 0.612 175.821 175.328 -0.199 0.000 1.082 432 H CA 1.573 57.528 56.048 -0.155 0.000 1.342 432 H CB 0.121 29.818 29.762 -0.108 0.000 1.389 432 H HN 0.284 nan 8.280 nan 0.000 0.511 433 G N -1.935 106.757 108.800 -0.180 0.000 2.663 433 G HA2 0.107 4.065 3.960 -0.003 0.000 0.686 433 G HA3 0.107 4.065 3.960 -0.003 0.000 0.686 433 G C 0.614 175.479 174.900 -0.060 0.000 1.246 433 G CA 0.231 45.191 45.100 -0.232 0.000 0.795 433 G HN 1.066 nan 8.290 nan 0.000 0.627 434 G N -1.162 107.612 108.800 -0.043 0.000 2.147 434 G HA2 0.176 4.134 3.960 -0.003 0.000 0.244 434 G HA3 0.176 4.134 3.960 -0.003 0.000 0.244 434 G C 0.952 175.872 174.900 0.033 0.000 1.005 434 G CA 1.381 46.496 45.100 0.024 0.000 0.713 434 G HN 2.809 nan 8.290 nan 0.000 0.515 435 T N -0.554 113.994 114.554 -0.011 0.000 2.926 435 T HA 0.464 4.812 4.350 -0.003 0.000 0.307 435 T C 0.819 175.553 174.700 0.056 0.000 1.059 435 T CA 0.228 62.295 62.100 -0.054 0.000 1.122 435 T CB 1.319 70.020 68.868 -0.279 0.000 0.972 435 T HN 0.955 nan 8.240 nan 0.000 0.545 436 N N 1.833 120.587 118.700 0.089 0.000 2.405 436 N HA 0.210 4.948 4.740 -0.003 0.000 0.269 436 N C 1.348 176.893 175.510 0.059 0.000 1.249 436 N CA -0.716 52.382 53.050 0.081 0.000 0.974 436 N CB 0.026 38.560 38.487 0.078 0.000 1.204 436 N HN 0.804 nan 8.380 nan 0.000 0.565 437 I N -4.112 116.405 120.570 -0.087 0.000 2.700 437 I HA -0.109 4.059 4.170 -0.003 0.000 0.261 437 I C 0.708 176.684 176.117 -0.235 0.000 1.219 437 I CA 1.198 62.380 61.300 -0.197 0.000 1.463 437 I CB -0.458 37.336 38.000 -0.344 0.000 1.092 437 I HN 0.419 nan 8.210 nan 0.000 0.452 438 H N -0.827 118.282 119.070 0.066 0.000 2.553 438 H HA 0.043 4.597 4.556 -0.003 0.000 0.265 438 H C 1.550 176.917 175.328 0.064 0.000 0.964 438 H CA 0.510 56.584 56.048 0.043 0.000 1.156 438 H CB -0.166 29.619 29.762 0.037 0.000 1.411 438 H HN 0.459 nan 8.280 nan 0.000 0.558 439 Y N 1.593 121.947 120.300 0.089 0.000 2.114 439 Y HA -0.227 4.321 4.550 -0.003 0.000 0.284 439 Y C 2.363 178.294 175.900 0.053 0.000 1.143 439 Y CA 1.070 59.215 58.100 0.076 0.000 1.135 439 Y CB -0.377 38.131 38.460 0.079 0.000 0.980 439 Y HN 0.089 nan 8.280 nan 0.000 0.499 440 L N 0.820 122.035 121.223 -0.014 0.000 2.017 440 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 440 L C 2.147 178.915 176.870 -0.169 0.000 1.073 440 L CA 2.066 56.839 54.840 -0.111 0.000 0.745 440 L CB -0.877 41.175 42.059 -0.012 0.000 0.894 440 L HN 0.323 nan 8.230 nan 0.000 0.432 441 E N -0.739 119.393 120.200 -0.112 0.000 2.106 441 E HA -0.236 4.112 4.350 -0.003 0.000 0.192 441 E C 2.136 178.674 176.600 -0.104 0.000 0.984 441 E CA 1.174 57.514 56.400 -0.100 0.000 0.806 441 E CB -0.043 29.623 29.700 -0.058 0.000 0.750 441 E HN 0.519 nan 8.360 nan 0.000 0.458 442 K N 1.032 121.356 120.400 -0.127 0.000 2.057 442 K HA -0.149 4.169 4.320 -0.003 0.000 0.206 442 K C 2.228 178.709 176.600 -0.198 0.000 1.050 442 K CA 1.004 57.209 56.287 -0.136 0.000 0.935 442 K CB -0.069 32.366 32.500 -0.108 0.000 0.715 442 K HN -0.056 nan 8.250 nan 0.000 0.439 443 K N 1.446 121.624 120.400 -0.371 0.000 2.032 443 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 443 K C 1.994 178.510 176.600 -0.140 0.000 1.048 443 K CA 1.321 57.408 56.287 -0.334 0.000 0.927 443 K CB -0.105 32.079 32.500 -0.527 0.000 0.712 443 K HN 0.086 nan 8.250 nan 0.000 0.441 444 L N 0.143 121.303 121.223 -0.105 0.000 2.201 444 L HA -0.054 4.284 4.340 -0.003 0.000 0.212 444 L C 2.497 179.367 176.870 -0.000 0.000 1.105 444 L CA 1.052 55.884 54.840 -0.013 0.000 0.775 444 L CB -0.488 41.581 42.059 0.017 0.000 0.913 444 L HN 0.414 nan 8.230 nan 0.000 0.440 445 G N -0.103 108.678 108.800 -0.031 0.000 2.534 445 G HA2 0.001 3.959 3.960 -0.003 0.000 0.217 445 G HA3 0.001 3.959 3.960 -0.003 0.000 0.217 445 G C 0.795 175.687 174.900 -0.014 0.000 1.128 445 G CA 0.022 45.112 45.100 -0.017 0.000 0.784 445 G HN 0.103 nan 8.290 nan 0.000 0.542 446 L N -0.334 120.874 121.223 -0.024 0.000 2.379 446 L HA 0.725 5.064 4.340 -0.003 0.000 0.269 446 L C 0.459 177.328 176.870 -0.002 0.000 1.084 446 L CA -0.359 54.472 54.840 -0.014 0.000 0.802 446 L CB 1.584 43.630 42.059 -0.022 0.000 1.175 446 L HN 0.368 nan 8.230 nan 0.000 0.448 447 Q N 0.000 119.801 119.800 0.002 0.000 2.315 447 Q HA 0.000 4.338 4.340 -0.003 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