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 3ojk_1_C DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE Q 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.589 176.600 -0.019 0.000 1.382 4 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 4 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 5 I N 4.757 125.321 120.570 -0.009 0.000 2.337 5 I HA 0.279 4.451 4.170 0.003 0.000 0.291 5 I C -1.982 174.129 176.117 -0.010 0.000 1.046 5 I CA -2.092 59.195 61.300 -0.022 0.000 1.324 5 I CB 0.584 38.573 38.000 -0.018 0.000 1.409 5 I HN 0.010 nan 8.210 nan 0.000 0.494 6 P HA 0.063 nan 4.420 nan 0.000 0.275 6 P C -0.796 176.463 177.300 -0.067 0.000 1.228 6 P CA -0.605 62.468 63.100 -0.046 0.000 0.786 6 P CB 0.855 32.519 31.700 -0.060 0.000 0.927 7 K N 3.938 124.308 120.400 -0.051 0.000 2.383 7 K HA 0.215 4.536 4.320 0.003 0.000 0.286 7 K C -2.015 174.500 176.600 -0.142 0.000 1.051 7 K CA -1.449 54.798 56.287 -0.067 0.000 0.974 7 K CB -0.450 32.041 32.500 -0.015 0.000 0.968 7 K HN 0.321 nan 8.250 nan 0.000 0.475 8 P HA -0.095 nan 4.420 nan 0.000 0.269 8 P C 0.486 177.698 177.300 -0.146 0.000 1.215 8 P CA -0.342 62.569 63.100 -0.314 0.000 0.780 8 P CB 0.920 32.203 31.700 -0.695 0.000 0.898 9 V N 1.780 121.634 119.914 -0.100 0.000 2.667 9 V HA -0.049 4.073 4.120 0.003 0.000 0.252 9 V C 0.907 176.990 176.094 -0.018 0.000 1.065 9 V CA 1.518 63.791 62.300 -0.045 0.000 1.083 9 V CB -0.981 30.820 31.823 -0.036 0.000 0.692 9 V HN 0.689 nan 8.190 nan 0.000 0.468 10 A N 2.621 125.424 122.820 -0.028 0.000 2.511 10 A HA 0.382 4.704 4.320 0.003 0.000 0.242 10 A C -2.037 175.625 177.584 0.130 0.000 1.069 10 A CA -0.717 51.342 52.037 0.037 0.000 0.763 10 A CB -0.455 18.568 19.000 0.038 0.000 1.001 10 A HN 0.460 nan 8.150 nan 0.000 0.498 11 P HA 0.252 nan 4.420 nan 0.000 0.268 11 P C -0.077 177.257 177.300 0.057 0.000 1.205 11 P CA 0.156 63.297 63.100 0.068 0.000 0.771 11 P CB 0.683 32.388 31.700 0.008 0.000 0.858 12 A N 5.522 128.301 122.820 -0.068 0.000 2.445 12 A HA 0.387 4.709 4.320 0.003 0.000 0.242 12 A C -1.820 175.557 177.584 -0.344 0.000 1.075 12 A CA -1.158 50.597 52.037 -0.470 0.000 0.777 12 A CB -1.189 17.519 19.000 -0.486 0.000 1.013 12 A HN 0.457 nan 8.150 nan 0.000 0.493 13 P HA 0.051 nan 4.420 nan 0.000 0.269 13 P C -0.809 176.345 177.300 -0.243 0.000 1.209 13 P CA -0.122 62.807 63.100 -0.286 0.000 0.776 13 P CB 0.535 32.013 31.700 -0.370 0.000 0.876 14 D N 2.633 122.940 120.400 -0.156 0.000 2.374 14 D HA 0.198 4.839 4.640 0.003 0.000 0.240 14 D C -0.148 176.087 176.300 -0.109 0.000 1.229 14 D CA -0.224 53.694 54.000 -0.135 0.000 0.895 14 D CB -0.510 40.235 40.800 -0.092 0.000 1.046 14 D HN 0.202 nan 8.370 nan 0.000 0.498 15 I N 4.881 125.353 120.570 -0.163 0.000 2.371 15 I HA 0.062 4.234 4.170 0.003 0.000 0.290 15 I C 1.593 177.627 176.117 -0.137 0.000 1.028 15 I CA -0.588 60.637 61.300 -0.125 0.000 1.345 15 I CB 1.606 39.468 38.000 -0.230 0.000 1.407 15 I HN 0.306 nan 8.210 nan 0.000 0.501 16 L N 6.073 127.263 121.223 -0.054 0.000 2.084 16 L HA 0.138 4.480 4.340 0.003 0.000 0.202 16 L C 0.734 177.584 176.870 -0.033 0.000 1.074 16 L CA 0.846 55.665 54.840 -0.035 0.000 0.757 16 L CB -0.167 41.894 42.059 0.003 0.000 0.918 16 L HN 0.695 nan 8.230 nan 0.000 0.444 17 R N -1.466 119.040 120.500 0.009 0.000 2.765 17 R HA 0.278 4.619 4.340 0.003 0.000 0.277 17 R C -0.897 175.475 176.300 0.120 0.000 1.028 17 R CA -0.851 55.273 56.100 0.041 0.000 0.860 17 R CB 0.276 30.570 30.300 -0.010 0.000 1.270 17 R HN 0.055 nan 8.270 nan 0.000 0.484 18 C N 0.036 119.355 119.300 0.032 0.000 2.657 18 C HA 0.728 5.189 4.460 0.003 0.000 0.420 18 C C 1.246 176.086 174.990 -0.250 0.000 1.323 18 C CA 0.380 59.212 59.018 -0.310 0.000 1.894 18 C CB 0.186 27.420 27.740 -0.843 0.000 2.681 18 C HN 0.934 nan 8.230 nan 0.000 0.613 19 A N 2.630 125.344 122.820 -0.177 0.000 1.917 19 A HA 0.597 4.918 4.320 0.003 0.000 0.200 19 A C 0.226 177.911 177.584 0.168 0.000 1.671 19 A CA 0.622 52.680 52.037 0.035 0.000 1.034 19 A CB 0.071 19.224 19.000 0.254 0.000 1.057 19 A HN 1.662 nan 8.150 nan 0.000 0.507 20 Y N -3.030 117.314 120.300 0.073 0.000 2.656 20 Y HA 0.747 5.299 4.550 0.003 0.000 0.334 20 Y C -0.819 175.130 175.900 0.082 0.000 1.179 20 Y CA -1.202 56.961 58.100 0.106 0.000 1.050 20 Y CB 0.600 39.178 38.460 0.196 0.000 1.308 20 Y HN 0.435 nan 8.280 nan 0.000 0.456 21 A N 1.596 124.499 122.820 0.139 0.000 2.374 21 A HA 0.636 4.957 4.320 0.003 0.000 0.317 21 A C -1.336 176.269 177.584 0.034 0.000 1.094 21 A CA -0.789 51.173 52.037 -0.124 0.000 0.765 21 A CB 1.652 20.571 19.000 -0.135 0.000 1.268 21 A HN 0.798 nan 8.150 nan 0.000 0.438 22 E N 2.400 122.550 120.200 -0.084 0.000 2.113 22 E HA 0.541 4.893 4.350 0.003 0.000 0.273 22 E C -1.529 174.974 176.600 -0.162 0.000 0.924 22 E CA -0.326 56.032 56.400 -0.069 0.000 0.764 22 E CB 0.678 30.372 29.700 -0.011 0.000 1.104 22 E HN 0.623 nan 8.360 nan 0.000 0.406 23 L N 4.525 125.634 121.223 -0.190 0.000 2.307 23 L HA 0.410 4.752 4.340 0.003 0.000 0.284 23 L C -0.326 176.470 176.870 -0.123 0.000 1.023 23 L CA -1.165 53.531 54.840 -0.240 0.000 0.810 23 L CB 1.781 43.630 42.059 -0.350 0.000 1.231 23 L HN 0.356 nan 8.230 nan 0.000 0.423 24 V N 4.054 123.937 119.914 -0.053 0.000 2.530 24 V HA 0.266 4.388 4.120 0.003 0.000 0.282 24 V C 0.243 176.414 176.094 0.129 0.000 1.048 24 V CA -0.446 61.866 62.300 0.019 0.000 0.997 24 V CB 1.468 33.301 31.823 0.017 0.000 0.987 24 V HN 0.553 nan 8.190 nan 0.000 0.477 25 V N 1.908 121.869 119.914 0.078 0.000 2.864 25 V HA 0.645 4.767 4.120 0.003 0.000 0.314 25 V C 0.697 176.811 176.094 0.034 0.000 1.073 25 V CA 0.169 62.521 62.300 0.086 0.000 0.956 25 V CB 1.677 33.558 31.823 0.097 0.000 1.023 25 V HN 0.848 nan 8.190 nan 0.000 0.435 26 T N -2.169 112.392 114.554 0.012 0.000 3.044 26 T HA 0.150 4.502 4.350 0.003 0.000 0.255 26 T C 0.423 175.123 174.700 0.001 0.000 1.073 26 T CA 1.060 63.159 62.100 -0.002 0.000 1.125 26 T CB -0.040 68.815 68.868 -0.021 0.000 0.908 26 T HN 0.803 nan 8.240 nan 0.000 0.480 27 D N 0.472 120.875 120.400 0.006 0.000 2.440 27 D HA 0.255 4.897 4.640 0.003 0.000 0.252 27 D C 0.577 176.893 176.300 0.026 0.000 1.180 27 D CA -0.559 53.446 54.000 0.009 0.000 0.894 27 D CB 1.728 42.529 40.800 0.001 0.000 1.111 27 D HN 0.024 nan 8.370 nan 0.000 0.544 28 L N 4.478 125.716 121.223 0.026 0.000 2.083 28 L HA -0.008 4.334 4.340 0.003 0.000 0.209 28 L C 2.151 179.048 176.870 0.045 0.000 1.083 28 L CA 2.185 57.045 54.840 0.035 0.000 0.752 28 L CB -0.406 41.667 42.059 0.022 0.000 0.899 28 L HN 0.508 nan 8.230 nan 0.000 0.433 29 A N -0.877 121.963 122.820 0.032 0.000 1.898 29 A HA -0.211 4.110 4.320 0.003 0.000 0.216 29 A C 2.329 179.941 177.584 0.045 0.000 1.181 29 A CA 1.743 53.800 52.037 0.033 0.000 0.620 29 A CB -0.455 18.557 19.000 0.019 0.000 0.819 29 A HN 0.447 nan 8.150 nan 0.000 0.442 30 K N -0.105 120.319 120.400 0.040 0.000 2.057 30 K HA -0.092 4.230 4.320 0.003 0.000 0.207 30 K C 2.353 179.004 176.600 0.086 0.000 1.049 30 K CA 1.538 57.851 56.287 0.044 0.000 0.931 30 K CB -0.203 32.306 32.500 0.014 0.000 0.714 30 K HN 0.431 nan 8.250 nan 0.000 0.440 31 S N 0.650 116.418 115.700 0.113 0.000 2.368 31 S HA -0.117 4.354 4.470 0.003 0.000 0.224 31 S C 1.889 176.675 174.600 0.309 0.000 1.029 31 S CA 0.907 59.243 58.200 0.228 0.000 0.988 31 S CB -0.122 63.209 63.200 0.219 0.000 0.838 31 S HN 0.297 nan 8.310 nan 0.000 0.462 32 R N 1.534 122.143 120.500 0.182 0.000 2.091 32 R HA -0.146 4.195 4.340 0.003 0.000 0.238 32 R C 2.145 178.517 176.300 0.121 0.000 1.136 32 R CA 1.774 57.960 56.100 0.143 0.000 0.959 32 R CB -0.413 29.930 30.300 0.071 0.000 0.856 32 R HN 0.389 nan 8.270 nan 0.000 0.437 33 N N -0.243 118.516 118.700 0.098 0.000 2.069 33 N HA -0.229 4.513 4.740 0.003 0.000 0.191 33 N C 1.572 177.121 175.510 0.065 0.000 1.031 33 N CA 1.698 54.786 53.050 0.063 0.000 0.852 33 N CB -0.323 38.198 38.487 0.056 0.000 1.018 33 N HN 0.237 nan 8.380 nan 0.000 0.423 34 F N -0.298 119.606 119.950 -0.077 0.000 2.084 34 F HA -0.097 4.432 4.527 0.004 0.000 0.296 34 F C 1.523 177.172 175.800 -0.251 0.000 1.111 34 F CA 1.479 59.355 58.000 -0.206 0.000 1.224 34 F CB -0.499 38.302 39.000 -0.331 0.000 0.991 34 F HN 0.105 nan 8.300 nan 0.000 0.471 35 Y N -0.995 119.347 120.300 0.070 0.000 2.337 35 Y HA -0.053 4.499 4.550 0.002 0.000 0.293 35 Y C 2.207 178.002 175.900 -0.174 0.000 1.123 35 Y CA 1.203 59.252 58.100 -0.085 0.000 1.201 35 Y CB -0.575 37.900 38.460 0.026 0.000 1.011 35 Y HN -0.088 nan 8.280 nan 0.000 0.545 36 V N -0.653 119.271 119.914 0.018 0.000 2.403 36 V HA -0.127 3.995 4.120 0.003 0.000 0.239 36 V C 1.593 177.620 176.094 -0.111 0.000 1.041 36 V CA 1.594 63.857 62.300 -0.062 0.000 1.051 36 V CB -0.361 31.447 31.823 -0.025 0.000 0.704 36 V HN 0.211 nan 8.190 nan 0.000 0.472 37 D N 0.293 120.643 120.400 -0.084 0.000 2.149 37 D HA -0.073 4.568 4.640 0.003 0.000 0.201 37 D C 2.095 178.310 176.300 -0.141 0.000 0.972 37 D CA 1.144 55.089 54.000 -0.092 0.000 0.835 37 D CB 0.012 40.781 40.800 -0.051 0.000 0.966 37 D HN 0.306 nan 8.370 nan 0.000 0.476 38 V N 0.911 120.701 119.914 -0.206 0.000 2.331 38 V HA -0.074 4.048 4.120 0.003 0.000 0.242 38 V C 2.494 178.387 176.094 -0.335 0.000 1.034 38 V CA 0.900 63.032 62.300 -0.279 0.000 1.027 38 V CB -0.270 31.324 31.823 -0.381 0.000 0.667 38 V HN 0.119 nan 8.190 nan 0.000 0.457 39 L N 0.216 121.181 121.223 -0.431 0.000 2.446 39 L HA 0.285 4.627 4.340 0.003 0.000 0.219 39 L C 1.762 178.445 176.870 -0.311 0.000 1.116 39 L CA 0.963 55.564 54.840 -0.398 0.000 0.844 39 L CB -0.425 41.340 42.059 -0.489 0.000 0.970 39 L HN 0.625 nan 8.230 nan 0.000 0.457 40 G N 0.841 109.472 108.800 -0.281 0.000 2.143 40 G HA2 -0.269 3.693 3.960 0.003 0.000 0.248 40 G HA3 -0.269 3.693 3.960 0.003 0.000 0.248 40 G C 0.242 174.878 174.900 -0.440 0.000 0.991 40 G CA -0.166 44.748 45.100 -0.311 0.000 0.689 40 G HN 0.201 nan 8.290 nan 0.000 0.522 41 L N 0.903 121.920 121.223 -0.342 0.000 2.482 41 L HA 0.306 4.648 4.340 0.003 0.000 0.273 41 L C 0.979 177.623 176.870 -0.376 0.000 1.228 41 L CA -0.480 54.166 54.840 -0.323 0.000 0.827 41 L CB 0.354 42.297 42.059 -0.193 0.000 1.099 41 L HN 0.200 nan 8.230 nan 0.000 0.494 42 H N 1.294 120.362 119.070 -0.003 0.000 2.489 42 H HA 0.225 4.783 4.556 0.003 0.000 0.322 42 H C -0.568 174.764 175.328 0.007 0.000 1.091 42 H CA -0.687 55.370 56.048 0.016 0.000 1.291 42 H CB 1.631 31.418 29.762 0.042 0.000 1.436 42 H HN 0.207 nan 8.280 nan 0.000 0.480 43 V N 3.404 123.373 119.914 0.091 0.000 2.470 43 V HA -0.057 4.064 4.120 0.003 0.000 0.276 43 V C 1.019 177.143 176.094 0.051 0.000 1.040 43 V CA 0.356 62.691 62.300 0.058 0.000 1.008 43 V CB 1.031 32.871 31.823 0.028 0.000 0.990 43 V HN 0.832 nan 8.190 nan 0.000 0.477 44 S N 3.456 119.175 115.700 0.031 0.000 2.492 44 S HA 0.206 4.677 4.470 0.003 0.000 0.218 44 S C -0.182 174.447 174.600 0.049 0.000 1.016 44 S CA 0.296 58.448 58.200 -0.079 0.000 0.916 44 S CB 0.114 63.085 63.200 -0.381 0.000 0.791 44 S HN 0.752 nan 8.310 nan 0.000 0.513 45 Y N 1.159 121.460 120.300 0.001 0.000 2.583 45 Y HA 0.381 4.933 4.550 0.003 0.000 0.330 45 Y C -1.968 174.002 175.900 0.116 0.000 1.185 45 Y CA -1.109 56.995 58.100 0.006 0.000 1.107 45 Y CB 0.723 39.093 38.460 -0.150 0.000 1.344 45 Y HN 0.169 nan 8.280 nan 0.000 0.463 46 E N 3.400 123.209 120.200 -0.652 0.000 2.366 46 E HA 0.620 4.972 4.350 0.003 0.000 0.278 46 E C -1.986 174.302 176.600 -0.520 0.000 0.923 46 E CA -0.854 55.342 56.400 -0.339 0.000 0.761 46 E CB 3.098 32.725 29.700 -0.121 0.000 1.231 46 E HN 0.510 nan 8.360 nan 0.000 0.443 47 D N 0.510 120.824 120.400 -0.144 0.000 2.958 47 D HA 0.064 4.706 4.640 0.003 0.000 0.306 47 D C 0.683 176.983 176.300 0.001 0.000 1.226 47 D CA -0.515 53.446 54.000 -0.066 0.000 1.032 47 D CB -0.016 40.816 40.800 0.054 0.000 1.400 47 D HN 0.480 nan 8.370 nan 0.000 0.587 48 E N -0.349 119.863 120.200 0.019 0.000 2.418 48 E HA -0.059 4.293 4.350 0.003 0.000 0.197 48 E C 0.132 176.750 176.600 0.031 0.000 1.026 48 E CA 0.622 57.034 56.400 0.019 0.000 0.862 48 E CB -0.300 29.410 29.700 0.017 0.000 0.799 48 E HN 0.347 nan 8.360 nan 0.000 0.518 49 N N 0.221 118.953 118.700 0.053 0.000 2.332 49 N HA 0.087 4.829 4.740 0.003 0.000 0.190 49 N C 0.046 175.584 175.510 0.047 0.000 1.117 49 N CA 0.251 53.331 53.050 0.050 0.000 0.883 49 N CB 0.888 39.413 38.487 0.063 0.000 1.089 49 N HN 0.195 nan 8.380 nan 0.000 0.480 50 Q N 0.130 119.978 119.800 0.081 0.000 2.418 50 Q HA 0.557 4.898 4.340 0.003 0.000 0.282 50 Q C -1.248 174.802 176.000 0.084 0.000 1.044 50 Q CA -0.477 55.355 55.803 0.049 0.000 0.813 50 Q CB 3.005 31.804 28.738 0.101 0.000 1.428 50 Q HN -0.002 nan 8.270 nan 0.000 0.402 51 I N 1.430 121.980 120.570 -0.033 0.000 2.466 51 I HA 0.392 4.564 4.170 0.003 0.000 0.289 51 I C -1.352 174.697 176.117 -0.113 0.000 1.026 51 I CA -0.744 60.568 61.300 0.020 0.000 1.078 51 I CB 1.293 39.288 38.000 -0.010 0.000 1.249 51 I HN 0.515 nan 8.210 nan 0.000 0.429 52 Y N 6.397 126.680 120.300 -0.029 0.000 2.331 52 Y HA 0.675 5.227 4.550 0.003 0.000 0.338 52 Y C -0.322 175.549 175.900 -0.048 0.000 0.992 52 Y CA -0.666 57.388 58.100 -0.077 0.000 1.121 52 Y CB 1.478 39.951 38.460 0.022 0.000 1.184 52 Y HN 0.282 nan 8.280 nan 0.000 0.469 53 L N 4.821 126.079 121.223 0.058 0.000 2.388 53 L HA 0.728 5.069 4.340 0.003 0.000 0.264 53 L C -0.672 176.261 176.870 0.105 0.000 0.998 53 L CA -1.095 53.776 54.840 0.051 0.000 0.817 53 L CB 2.658 44.702 42.059 -0.025 0.000 1.338 53 L HN 0.646 nan 8.230 nan 0.000 0.414 54 R N 0.158 120.725 120.500 0.111 0.000 2.808 54 R HA 0.738 5.080 4.340 0.003 0.000 0.272 54 R C -0.874 175.541 176.300 0.193 0.000 0.995 54 R CA -0.687 55.499 56.100 0.143 0.000 0.917 54 R CB 1.901 32.251 30.300 0.084 0.000 1.217 54 R HN 0.628 nan 8.270 nan 0.000 0.471 55 S N 0.701 116.529 115.700 0.213 0.000 2.669 55 S HA 0.175 4.646 4.470 0.003 0.000 0.270 55 S C 0.648 175.424 174.600 0.294 0.000 1.225 55 S CA -0.763 57.592 58.200 0.257 0.000 0.991 55 S CB 0.513 63.881 63.200 0.281 0.000 0.987 55 S HN 0.594 nan 8.310 nan 0.000 0.552 56 F N 1.229 121.267 119.950 0.146 0.000 2.161 56 F HA -0.010 4.518 4.527 0.001 0.000 0.300 56 F C 2.049 177.883 175.800 0.057 0.000 1.089 56 F CA 1.725 59.765 58.000 0.067 0.000 1.282 56 F CB -0.260 38.819 39.000 0.132 0.000 1.010 56 F HN 0.755 nan 8.300 nan 0.000 0.485 57 E N -0.455 119.844 120.200 0.165 0.000 2.465 57 E HA 0.007 4.359 4.350 0.003 0.000 0.195 57 E C 0.038 176.670 176.600 0.053 0.000 1.028 57 E CA -0.170 56.276 56.400 0.077 0.000 0.899 57 E CB 0.153 29.951 29.700 0.163 0.000 1.032 57 E HN 0.185 nan 8.360 nan 0.000 0.468 58 E N 0.420 120.647 120.200 0.044 0.000 2.331 58 E HA 0.061 4.413 4.350 0.003 0.000 0.272 58 E C 0.025 176.626 176.600 0.001 0.000 1.036 58 E CA -0.264 56.135 56.400 -0.002 0.000 0.864 58 E CB 0.461 30.148 29.700 -0.022 0.000 1.035 58 E HN 0.124 nan 8.360 nan 0.000 0.408 59 F N 4.160 124.039 119.950 -0.118 0.000 2.712 59 F HA 0.329 4.857 4.527 0.002 0.000 0.297 59 F C 0.608 176.291 175.800 -0.195 0.000 1.114 59 F CA -0.640 57.261 58.000 -0.164 0.000 1.305 59 F CB -0.559 38.303 39.000 -0.230 0.000 1.086 59 F HN 0.382 nan 8.300 nan 0.000 0.599 60 I N -0.495 119.472 120.570 -1.005 0.000 3.138 60 I HA 0.085 4.257 4.170 0.003 0.000 0.288 60 I C 2.099 178.061 176.117 -0.260 0.000 1.148 60 I CA -0.303 60.635 61.300 -0.605 0.000 1.315 60 I CB 0.251 37.906 38.000 -0.576 0.000 1.426 60 I HN 0.153 nan 8.210 nan 0.000 0.615 61 H N 2.094 120.983 119.070 -0.302 0.000 2.353 61 H HA -0.102 4.456 4.556 0.003 0.000 0.300 61 H C -0.122 175.162 175.328 -0.073 0.000 1.090 61 H CA 1.955 57.895 56.048 -0.179 0.000 1.327 61 H CB 0.176 29.829 29.762 -0.181 0.000 1.383 61 H HN 0.820 nan 8.280 nan 0.000 0.508 62 H N -2.959 116.088 119.070 -0.040 0.000 3.003 62 H HA 0.160 4.718 4.556 0.002 0.000 0.327 62 H C -0.717 174.620 175.328 0.016 0.000 1.353 62 H CA -0.613 55.415 56.048 -0.033 0.000 1.142 62 H CB 0.546 30.327 29.762 0.032 0.000 1.864 62 H HN 0.039 nan 8.280 nan 0.000 0.529 63 N N -0.260 118.599 118.700 0.265 0.000 2.227 63 N HA 0.194 4.935 4.740 0.003 0.000 0.196 63 N C -0.689 175.048 175.510 0.379 0.000 1.142 63 N CA 0.011 53.247 53.050 0.311 0.000 0.887 63 N CB 1.073 39.756 38.487 0.325 0.000 1.022 63 N HN 0.256 nan 8.380 nan 0.000 0.500 64 L N 0.794 122.185 121.223 0.282 0.000 2.526 64 L HA 0.465 4.807 4.340 0.003 0.000 0.263 64 L C -1.828 174.952 176.870 -0.150 0.000 0.943 64 L CA -0.773 54.134 54.840 0.112 0.000 0.859 64 L CB 1.927 44.030 42.059 0.073 0.000 1.313 64 L HN -0.296 nan 8.230 nan 0.000 0.406 65 V N 5.766 125.525 119.914 -0.259 0.000 2.409 65 V HA 0.500 4.621 4.120 0.003 0.000 0.291 65 V C -0.247 175.625 176.094 -0.371 0.000 1.020 65 V CA -0.559 61.414 62.300 -0.545 0.000 0.848 65 V CB 1.606 32.977 31.823 -0.752 0.000 0.990 65 V HN 0.583 nan 8.190 nan 0.000 0.430 66 L N 4.402 125.411 121.223 -0.357 0.000 2.257 66 L HA 0.569 4.911 4.340 0.003 0.000 0.290 66 L C 0.126 176.887 176.870 -0.182 0.000 1.044 66 L CA -0.027 54.678 54.840 -0.227 0.000 0.810 66 L CB 1.349 43.308 42.059 -0.167 0.000 1.193 66 L HN 0.576 nan 8.230 nan 0.000 0.425 67 T N 2.812 117.291 114.554 -0.126 0.000 2.792 67 T HA 0.206 4.558 4.350 0.003 0.000 0.280 67 T C -0.118 174.564 174.700 -0.030 0.000 0.990 67 T CA -0.652 61.400 62.100 -0.080 0.000 0.960 67 T CB 1.655 70.477 68.868 -0.077 0.000 0.939 67 T HN 0.409 nan 8.240 nan 0.000 0.439 68 K N 2.259 122.653 120.400 -0.011 0.000 2.412 68 K HA 0.474 4.796 4.320 0.003 0.000 0.281 68 K C 0.243 176.846 176.600 0.004 0.000 1.027 68 K CA -0.029 56.260 56.287 0.003 0.000 0.989 68 K CB 0.104 32.610 32.500 0.009 0.000 0.935 68 K HN 0.844 nan 8.250 nan 0.000 0.475 69 G N 3.262 112.066 108.800 0.006 0.000 2.608 69 G HA2 0.292 4.253 3.960 0.003 0.000 0.291 69 G HA3 0.292 4.253 3.960 0.003 0.000 0.291 69 G C -2.489 172.412 174.900 0.002 0.000 1.425 69 G CA -0.905 44.197 45.100 0.004 0.000 0.787 69 G HN 0.441 nan 8.290 nan 0.000 0.484 70 P HA 0.125 nan 4.420 nan 0.000 0.224 70 P C 0.204 177.498 177.300 -0.011 0.000 1.157 70 P CA 0.522 63.618 63.100 -0.007 0.000 0.799 70 P CB 0.648 32.343 31.700 -0.007 0.000 0.809 71 V N 0.629 120.538 119.914 -0.009 0.000 2.482 71 V HA 0.534 4.655 4.120 0.003 0.000 0.295 71 V C 0.107 176.203 176.094 0.003 0.000 1.026 71 V CA -1.430 60.862 62.300 -0.013 0.000 0.856 71 V CB 1.375 33.188 31.823 -0.017 0.000 1.001 71 V HN 0.068 nan 8.190 nan 0.000 0.424 72 A N 4.008 126.826 122.820 -0.004 0.000 2.488 72 A HA 0.804 5.126 4.320 0.003 0.000 0.249 72 A C 0.426 178.077 177.584 0.111 0.000 1.083 72 A CA 0.739 52.803 52.037 0.045 0.000 0.768 72 A CB 0.193 19.126 19.000 -0.111 0.000 1.017 72 A HN 1.840 nan 8.150 nan 0.000 0.496 73 A N 1.828 124.778 122.820 0.216 0.000 2.586 73 A HA 0.544 4.865 4.320 0.003 0.000 0.291 73 A C -0.969 176.618 177.584 0.005 0.000 1.062 73 A CA -0.655 51.465 52.037 0.137 0.000 0.666 73 A CB 0.332 19.344 19.000 0.021 0.000 1.281 73 A HN 1.885 nan 8.150 nan 0.000 0.421 74 L N 0.928 122.109 121.223 -0.070 0.000 2.418 74 L HA 0.423 4.764 4.340 0.003 0.000 0.274 74 L C 1.105 177.902 176.870 -0.122 0.000 1.135 74 L CA 0.672 55.421 54.840 -0.152 0.000 0.870 74 L CB 0.349 42.328 42.059 -0.134 0.000 1.154 74 L HN 0.853 nan 8.230 nan 0.000 0.462 75 K N 3.868 124.185 120.400 -0.138 0.000 2.242 75 K HA 0.432 4.753 4.320 0.003 0.000 0.200 75 K C -0.155 176.349 176.600 -0.159 0.000 1.050 75 K CA 0.670 56.885 56.287 -0.121 0.000 0.981 75 K CB 0.353 32.796 32.500 -0.095 0.000 0.795 75 K HN 0.764 nan 8.250 nan 0.000 0.477 76 A N 0.800 123.495 122.820 -0.209 0.000 2.532 76 A HA 0.439 4.760 4.320 0.003 0.000 0.296 76 A C -1.415 175.898 177.584 -0.451 0.000 1.058 76 A CA -0.694 51.173 52.037 -0.284 0.000 0.729 76 A CB 1.092 19.917 19.000 -0.291 0.000 1.285 76 A HN 0.134 nan 8.150 nan 0.000 0.396 77 M N 2.342 121.616 119.600 -0.544 0.000 2.061 77 M HA 0.527 5.008 4.480 0.003 0.000 0.346 77 M C 0.185 175.895 176.300 -0.983 0.000 1.112 77 M CA -0.059 54.629 55.300 -1.021 0.000 1.021 77 M CB 1.379 33.295 32.600 -1.141 0.000 1.530 77 M HN 0.915 nan 8.290 nan 0.000 0.437 78 A N 4.528 126.745 122.820 -1.006 0.000 2.304 78 A HA 0.834 5.156 4.320 0.003 0.000 0.323 78 A C -1.316 175.858 177.584 -0.683 0.000 1.195 78 A CA -0.437 51.130 52.037 -0.784 0.000 0.826 78 A CB 0.503 18.889 19.000 -1.022 0.000 1.184 78 A HN 0.726 nan 8.150 nan 0.000 0.496 79 F N 1.025 120.792 119.950 -0.306 0.000 2.482 79 F HA 0.549 5.078 4.527 0.003 0.000 0.331 79 F C 0.719 176.317 175.800 -0.336 0.000 1.115 79 F CA -0.441 57.420 58.000 -0.232 0.000 0.955 79 F CB 1.859 40.706 39.000 -0.254 0.000 1.136 79 F HN 0.635 nan 8.300 nan 0.000 0.452 80 R N 2.565 122.911 120.500 -0.257 0.000 2.357 80 R HA 0.635 4.976 4.340 0.003 0.000 0.296 80 R C -0.813 175.380 176.300 -0.179 0.000 1.052 80 R CA -0.523 55.214 56.100 -0.604 0.000 0.988 80 R CB 0.973 30.954 30.300 -0.532 0.000 1.025 80 R HN 0.645 nan 8.270 nan 0.000 0.469 81 V N 1.732 121.579 119.914 -0.111 0.000 3.093 81 V HA 0.438 4.560 4.120 0.003 0.000 0.320 81 V C 1.115 177.300 176.094 0.153 0.000 1.093 81 V CA -0.754 61.578 62.300 0.054 0.000 1.016 81 V CB 1.820 33.702 31.823 0.098 0.000 1.096 81 V HN 0.916 nan 8.190 nan 0.000 0.452 82 R N 0.537 121.092 120.500 0.092 0.000 2.090 82 R HA 0.087 4.428 4.340 0.003 0.000 0.228 82 R C 0.806 177.120 176.300 0.024 0.000 1.110 82 R CA 1.551 57.714 56.100 0.104 0.000 0.973 82 R CB -0.019 30.291 30.300 0.017 0.000 0.869 82 R HN 1.053 nan 8.270 nan 0.000 0.440 83 T N -4.874 109.587 114.554 -0.155 0.000 2.864 83 T HA 0.366 4.718 4.350 0.003 0.000 0.299 83 T C -2.436 171.995 174.700 -0.449 0.000 1.166 83 T CA -1.927 59.844 62.100 -0.549 0.000 1.007 83 T CB 2.163 70.843 68.868 -0.314 0.000 1.219 83 T HN -0.260 nan 8.240 nan 0.000 0.506 84 P HA -0.064 nan 4.420 nan 0.000 0.216 84 P C 0.989 178.265 177.300 -0.041 0.000 1.150 84 P CA 1.188 64.201 63.100 -0.146 0.000 0.843 84 P CB -0.006 31.622 31.700 -0.121 0.000 0.787 85 E N -0.674 119.476 120.200 -0.084 0.000 2.265 85 E HA -0.157 4.194 4.350 0.003 0.000 0.196 85 E C 1.574 178.160 176.600 -0.023 0.000 0.996 85 E CA 0.885 57.260 56.400 -0.041 0.000 0.832 85 E CB -0.841 28.826 29.700 -0.055 0.000 0.756 85 E HN 0.344 nan 8.360 nan 0.000 0.491 86 D N -0.064 120.316 120.400 -0.032 0.000 2.264 86 D HA -0.078 4.564 4.640 0.003 0.000 0.208 86 D C 1.701 178.008 176.300 0.013 0.000 0.966 86 D CA 0.607 54.592 54.000 -0.025 0.000 0.864 86 D CB 0.302 41.084 40.800 -0.030 0.000 0.933 86 D HN 0.102 nan 8.370 nan 0.000 0.499 87 V N 1.445 121.405 119.914 0.076 0.000 2.379 87 V HA -0.180 3.942 4.120 0.003 0.000 0.245 87 V C 2.012 178.168 176.094 0.102 0.000 1.044 87 V CA 1.386 63.767 62.300 0.135 0.000 1.036 87 V CB -0.294 31.651 31.823 0.203 0.000 0.664 87 V HN 0.030 nan 8.190 nan 0.000 0.453 88 D N 0.438 120.883 120.400 0.074 0.000 2.104 88 D HA -0.172 4.469 4.640 0.003 0.000 0.194 88 D C 2.239 178.570 176.300 0.052 0.000 0.994 88 D CA 1.341 55.379 54.000 0.063 0.000 0.830 88 D CB -0.193 40.632 40.800 0.042 0.000 0.959 88 D HN 0.429 nan 8.370 nan 0.000 0.452 89 K N 0.637 121.049 120.400 0.020 0.000 2.063 89 K HA -0.094 4.228 4.320 0.003 0.000 0.208 89 K C 2.159 178.767 176.600 0.013 0.000 1.048 89 K CA 1.186 57.475 56.287 0.004 0.000 0.928 89 K CB -0.092 32.382 32.500 -0.045 0.000 0.713 89 K HN 0.031 nan 8.250 nan 0.000 0.442 90 A N 1.481 124.281 122.820 -0.034 0.000 1.902 90 A HA -0.231 4.090 4.320 0.003 0.000 0.217 90 A C 2.091 179.793 177.584 0.198 0.000 1.181 90 A CA 1.641 53.647 52.037 -0.052 0.000 0.623 90 A CB -0.456 18.389 19.000 -0.258 0.000 0.818 90 A HN 0.397 nan 8.150 nan 0.000 0.443 91 E N -0.159 120.143 120.200 0.169 0.000 2.038 91 E HA -0.162 4.190 4.350 0.003 0.000 0.195 91 E C 2.144 178.853 176.600 0.181 0.000 1.000 91 E CA 1.207 57.724 56.400 0.194 0.000 0.803 91 E CB -0.275 29.514 29.700 0.149 0.000 0.750 91 E HN 0.532 nan 8.360 nan 0.000 0.448 92 A N -0.046 122.854 122.820 0.133 0.000 1.933 92 A HA -0.197 4.125 4.320 0.003 0.000 0.218 92 A C 2.015 179.662 177.584 0.105 0.000 1.175 92 A CA 1.427 53.524 52.037 0.100 0.000 0.628 92 A CB -0.847 18.195 19.000 0.070 0.000 0.814 92 A HN 0.569 nan 8.150 nan 0.000 0.444 93 Y N -1.254 119.036 120.300 -0.017 0.000 2.133 93 Y HA -0.238 4.314 4.550 0.003 0.000 0.287 93 Y C 2.175 177.986 175.900 -0.149 0.000 1.134 93 Y CA 2.167 60.196 58.100 -0.118 0.000 1.133 93 Y CB -0.346 37.986 38.460 -0.213 0.000 0.987 93 Y HN 0.369 nan 8.280 nan 0.000 0.502 94 Y N 0.205 120.626 120.300 0.202 0.000 2.373 94 Y HA -0.191 4.361 4.550 0.003 0.000 0.293 94 Y C 2.528 178.456 175.900 0.048 0.000 1.129 94 Y CA 1.506 59.687 58.100 0.136 0.000 1.226 94 Y CB -0.408 38.167 38.460 0.192 0.000 1.000 94 Y HN 0.229 nan 8.280 nan 0.000 0.549 95 Q N -0.067 119.836 119.800 0.170 0.000 2.079 95 Q HA -0.244 4.098 4.340 0.003 0.000 0.200 95 Q C 2.143 178.154 176.000 0.018 0.000 0.974 95 Q CA 1.648 57.506 55.803 0.091 0.000 0.840 95 Q CB -0.100 28.687 28.738 0.082 0.000 0.898 95 Q HN 0.553 nan 8.270 nan 0.000 0.430 96 E N 0.641 120.819 120.200 -0.036 0.000 2.110 96 E HA -0.164 4.188 4.350 0.003 0.000 0.193 96 E C 1.696 178.222 176.600 -0.123 0.000 0.988 96 E CA 0.564 56.907 56.400 -0.095 0.000 0.804 96 E CB 0.027 29.632 29.700 -0.157 0.000 0.745 96 E HN 0.315 nan 8.360 nan 0.000 0.458 97 L N -0.404 120.727 121.223 -0.152 0.000 2.549 97 L HA 0.029 4.371 4.340 0.003 0.000 0.229 97 L C 1.476 178.314 176.870 -0.052 0.000 1.158 97 L CA 0.634 55.395 54.840 -0.131 0.000 0.842 97 L CB -0.144 41.824 42.059 -0.151 0.000 0.952 97 L HN 0.491 nan 8.230 nan 0.000 0.452 98 G N -1.028 107.762 108.800 -0.017 0.000 2.136 98 G HA2 -0.256 3.706 3.960 0.003 0.000 0.242 98 G HA3 -0.256 3.706 3.960 0.003 0.000 0.242 98 G C 0.218 175.131 174.900 0.022 0.000 0.989 98 G CA -0.044 45.054 45.100 -0.002 0.000 0.682 98 G HN 0.320 nan 8.290 nan 0.000 0.522 99 C N 0.405 119.746 119.300 0.069 0.000 2.539 99 C HA 0.605 5.067 4.460 0.003 0.000 0.392 99 C C 1.359 176.397 174.990 0.080 0.000 1.269 99 C CA -0.724 58.348 59.018 0.091 0.000 2.250 99 C CB 0.760 28.623 27.740 0.205 0.000 2.584 99 C HN 0.626 nan 8.230 nan 0.000 0.589 100 R N 1.658 122.186 120.500 0.047 0.000 2.489 100 R HA 0.376 4.718 4.340 0.003 0.000 0.287 100 R C 0.212 176.546 176.300 0.057 0.000 1.053 100 R CA 0.546 56.672 56.100 0.044 0.000 1.036 100 R CB 0.444 30.756 30.300 0.019 0.000 0.966 100 R HN 0.983 nan 8.270 nan 0.000 0.432 101 T N 0.277 114.878 114.554 0.079 0.000 2.896 101 T HA 0.411 4.763 4.350 0.003 0.000 0.297 101 T C -0.925 173.849 174.700 0.124 0.000 1.108 101 T CA -0.961 61.199 62.100 0.101 0.000 1.004 101 T CB 1.983 70.932 68.868 0.136 0.000 1.159 101 T HN 0.643 nan 8.240 nan 0.000 0.499 102 E N 0.568 120.873 120.200 0.175 0.000 2.294 102 E HA 0.459 4.810 4.350 0.003 0.000 0.272 102 E C -1.301 175.508 176.600 0.348 0.000 0.896 102 E CA -0.700 55.849 56.400 0.248 0.000 0.802 102 E CB 1.714 31.603 29.700 0.315 0.000 1.267 102 E HN 0.619 nan 8.360 nan 0.000 0.406 103 R N 3.370 124.010 120.500 0.232 0.000 2.255 103 R HA 0.397 4.739 4.340 0.003 0.000 0.326 103 R C -0.911 175.429 176.300 0.066 0.000 0.986 103 R CA -0.311 55.910 56.100 0.203 0.000 0.847 103 R CB 0.795 31.181 30.300 0.144 0.000 1.111 103 R HN 0.402 nan 8.270 nan 0.000 0.452 104 R N 4.203 124.688 120.500 -0.025 0.000 2.337 104 R HA 0.232 4.574 4.340 0.003 0.000 0.319 104 R C 0.302 176.557 176.300 -0.076 0.000 0.954 104 R CA -0.826 55.141 56.100 -0.223 0.000 0.840 104 R CB 1.503 31.374 30.300 -0.716 0.000 1.164 104 R HN 0.509 nan 8.270 nan 0.000 0.472 105 K N 1.023 121.400 120.400 -0.038 0.000 2.280 105 K HA -0.096 4.225 4.320 0.003 0.000 0.202 105 K C 0.130 176.729 176.600 -0.002 0.000 1.047 105 K CA 1.197 57.489 56.287 0.009 0.000 0.942 105 K CB 0.343 32.849 32.500 0.011 0.000 0.739 105 K HN 0.538 nan 8.250 nan 0.000 0.457 106 D N 0.129 120.498 120.400 -0.051 0.000 2.402 106 D HA 0.138 4.780 4.640 0.003 0.000 0.216 106 D C 0.615 176.871 176.300 -0.074 0.000 1.128 106 D CA 0.209 54.176 54.000 -0.055 0.000 0.833 106 D CB 0.658 41.417 40.800 -0.069 0.000 0.971 106 D HN 0.204 nan 8.370 nan 0.000 0.503 107 G N 0.439 109.195 108.800 -0.073 0.000 2.758 107 G HA2 -0.280 3.681 3.960 0.003 0.000 0.686 107 G HA3 -0.280 3.681 3.960 0.003 0.000 0.686 107 G C 0.086 174.906 174.900 -0.134 0.000 1.389 107 G CA -0.766 44.321 45.100 -0.022 0.000 0.845 107 G HN 0.159 nan 8.290 nan 0.000 0.572 108 F N 0.138 120.111 119.950 0.038 0.000 2.446 108 F HA 0.360 4.888 4.527 0.002 0.000 0.292 108 F C 1.787 177.606 175.800 0.032 0.000 1.096 108 F CA 1.201 59.225 58.000 0.040 0.000 1.438 108 F CB 0.449 39.488 39.000 0.064 0.000 1.107 108 F HN 0.708 nan 8.300 nan 0.000 0.546 109 V N -2.587 117.454 119.914 0.212 0.000 3.074 109 V HA 0.464 4.586 4.120 0.003 0.000 0.314 109 V C -0.380 175.745 176.094 0.052 0.000 1.117 109 V CA -1.798 60.598 62.300 0.160 0.000 1.014 109 V CB 1.547 33.448 31.823 0.130 0.000 1.057 109 V HN -0.122 nan 8.190 nan 0.000 0.438 110 K N 1.066 121.463 120.400 -0.006 0.000 2.414 110 K HA 0.456 4.778 4.320 0.003 0.000 0.272 110 K C 1.192 177.484 176.600 -0.514 0.000 0.993 110 K CA 0.943 56.979 56.287 -0.419 0.000 0.964 110 K CB 0.464 32.431 32.500 -0.888 0.000 0.925 110 K HN 1.648 nan 8.250 nan 0.000 0.487 111 G N 1.383 109.778 108.800 -0.674 0.000 2.179 111 G HA2 -0.205 3.756 3.960 0.003 0.000 0.260 111 G HA3 -0.205 3.756 3.960 0.003 0.000 0.260 111 G C -0.034 174.614 174.900 -0.420 0.000 0.977 111 G CA -0.229 44.369 45.100 -0.838 0.000 0.641 111 G HN 0.413 nan 8.290 nan 0.000 0.533 112 I N 0.909 121.301 120.570 -0.297 0.000 2.509 112 I HA 0.608 4.780 4.170 0.003 0.000 0.293 112 I C 1.195 177.246 176.117 -0.110 0.000 1.020 112 I CA -0.079 61.058 61.300 -0.271 0.000 1.088 112 I CB 1.105 38.909 38.000 -0.327 0.000 1.267 112 I HN 0.112 nan 8.210 nan 0.000 0.430 113 G N 3.557 112.347 108.800 -0.018 0.000 2.975 113 G HA2 0.053 4.015 3.960 0.003 0.000 0.159 113 G HA3 0.053 4.015 3.960 0.003 0.000 0.159 113 G C -0.421 174.551 174.900 0.121 0.000 1.525 113 G CA -0.127 45.002 45.100 0.048 0.000 1.075 113 G HN 0.564 nan 8.290 nan 0.000 0.574 114 D N 0.802 121.295 120.400 0.155 0.000 2.570 114 D HA 0.380 5.022 4.640 0.003 0.000 0.243 114 D C 0.083 176.552 176.300 0.282 0.000 1.171 114 D CA 0.819 54.928 54.000 0.181 0.000 0.879 114 D CB 0.100 41.005 40.800 0.176 0.000 1.143 114 D HN 0.547 nan 8.370 nan 0.000 0.511 115 A N 3.740 126.738 122.820 0.297 0.000 2.486 115 A HA 0.604 4.926 4.320 0.003 0.000 0.300 115 A C -1.557 176.307 177.584 0.467 0.000 1.048 115 A CA -0.858 51.438 52.037 0.432 0.000 0.696 115 A CB 1.442 20.747 19.000 0.507 0.000 1.278 115 A HN 0.541 nan 8.150 nan 0.000 0.405 116 L N 1.713 123.201 121.223 0.441 0.000 2.305 116 L HA 0.698 5.040 4.340 0.003 0.000 0.284 116 L C -0.134 176.905 176.870 0.281 0.000 1.013 116 L CA -0.102 54.971 54.840 0.387 0.000 0.819 116 L CB 1.236 43.503 42.059 0.345 0.000 1.227 116 L HN 0.769 nan 8.230 nan 0.000 0.417 117 R N 3.792 124.373 120.500 0.136 0.000 2.532 117 R HA 0.849 5.191 4.340 0.003 0.000 0.295 117 R C -1.237 175.054 176.300 -0.014 0.000 0.968 117 R CA -0.772 55.268 56.100 -0.101 0.000 0.916 117 R CB 2.145 32.121 30.300 -0.541 0.000 1.124 117 R HN 0.581 nan 8.270 nan 0.000 0.463 118 V N -1.435 118.444 119.914 -0.058 0.000 3.049 118 V HA 0.455 4.576 4.120 0.003 0.000 0.309 118 V C -0.817 175.224 176.094 -0.089 0.000 1.148 118 V CA -1.080 61.170 62.300 -0.082 0.000 0.990 118 V CB 2.261 33.928 31.823 -0.260 0.000 1.039 118 V HN 0.735 nan 8.190 nan 0.000 0.430 119 E N 3.400 123.562 120.200 -0.064 0.000 2.001 119 E HA 0.277 4.628 4.350 0.003 0.000 0.279 119 E C -0.672 175.888 176.600 -0.068 0.000 1.045 119 E CA -0.455 55.902 56.400 -0.072 0.000 0.833 119 E CB 0.776 30.440 29.700 -0.060 0.000 1.077 119 E HN 0.912 nan 8.360 nan 0.000 0.397 120 D N 3.263 123.599 120.400 -0.106 0.000 2.398 120 D HA 0.047 4.689 4.640 0.003 0.000 0.247 120 D C -1.751 174.466 176.300 -0.138 0.000 1.227 120 D CA -1.977 51.977 54.000 -0.076 0.000 0.980 120 D CB 0.594 41.290 40.800 -0.173 0.000 1.106 120 D HN 0.036 nan 8.370 nan 0.000 0.493 121 P HA 0.067 nan 4.420 nan 0.000 0.234 121 P C 0.819 177.969 177.300 -0.249 0.000 1.167 121 P CA 0.807 63.732 63.100 -0.291 0.000 0.763 121 P CB 0.087 31.518 31.700 -0.449 0.000 0.835 122 L N -2.529 118.567 121.223 -0.212 0.000 2.667 122 L HA 0.353 4.694 4.340 0.003 0.000 0.232 122 L C 1.347 178.173 176.870 -0.074 0.000 1.138 122 L CA 0.451 55.267 54.840 -0.039 0.000 0.921 122 L CB -0.615 41.538 42.059 0.157 0.000 1.180 122 L HN 0.093 nan 8.230 nan 0.000 0.487 123 G N 0.088 108.799 108.800 -0.149 0.000 2.159 123 G HA2 -0.297 3.664 3.960 0.003 0.000 0.256 123 G HA3 -0.297 3.664 3.960 0.003 0.000 0.256 123 G C 0.016 174.703 174.900 -0.355 0.000 0.977 123 G CA -0.329 44.617 45.100 -0.256 0.000 0.652 123 G HN 0.193 nan 8.290 nan 0.000 0.531 124 F N 1.833 121.668 119.950 -0.191 0.000 2.385 124 F HA 0.505 5.034 4.527 0.003 0.000 0.336 124 F C -1.546 174.160 175.800 -0.157 0.000 1.100 124 F CA -2.336 55.562 58.000 -0.169 0.000 1.116 124 F CB 1.666 40.562 39.000 -0.173 0.000 1.166 124 F HN -0.142 nan 8.300 nan 0.000 0.511 125 P HA 0.064 nan 4.420 nan 0.000 0.280 125 P C -1.290 176.079 177.300 0.114 0.000 1.386 125 P CA 0.026 63.129 63.100 0.005 0.000 0.899 125 P CB 0.018 31.672 31.700 -0.077 0.000 1.098 126 Y N 1.477 121.700 120.300 -0.129 0.000 2.334 126 Y HA 0.390 4.942 4.550 0.003 0.000 0.328 126 Y C 1.039 176.751 175.900 -0.313 0.000 1.130 126 Y CA -1.334 56.642 58.100 -0.208 0.000 1.163 126 Y CB 1.317 39.705 38.460 -0.120 0.000 1.207 126 Y HN 0.390 nan 8.280 nan 0.000 0.471 127 E N 2.514 122.520 120.200 -0.324 0.000 2.212 127 E HA 0.553 4.905 4.350 0.003 0.000 0.268 127 E C -1.944 174.417 176.600 -0.398 0.000 0.902 127 E CA -0.558 55.698 56.400 -0.241 0.000 0.779 127 E CB 1.058 30.659 29.700 -0.165 0.000 1.172 127 E HN 0.398 nan 8.360 nan 0.000 0.409 128 F N 4.297 124.386 119.950 0.231 0.000 2.518 128 F HA 0.506 5.034 4.527 0.003 0.000 0.323 128 F C -0.558 175.435 175.800 0.320 0.000 1.129 128 F CA -0.780 57.356 58.000 0.227 0.000 0.920 128 F CB 1.189 40.295 39.000 0.178 0.000 1.160 128 F HN 0.377 nan 8.300 nan 0.000 0.440 129 F N 1.267 121.414 119.950 0.328 0.000 2.645 129 F HA 0.612 5.140 4.527 0.003 0.000 0.310 129 F C -0.930 175.047 175.800 0.295 0.000 1.102 129 F CA -1.225 56.946 58.000 0.285 0.000 0.952 129 F CB 1.201 40.341 39.000 0.233 0.000 1.326 129 F HN 0.385 nan 8.300 nan 0.000 0.456 130 F N 0.831 120.905 119.950 0.206 0.000 2.480 130 F HA 0.449 4.977 4.527 0.003 0.000 0.280 130 F C 0.602 176.622 175.800 0.366 0.000 1.002 130 F CA 0.408 58.483 58.000 0.125 0.000 1.325 130 F CB 0.072 39.133 39.000 0.101 0.000 1.134 130 F HN 0.525 nan 8.300 nan 0.000 0.646 131 E N 1.726 122.141 120.200 0.358 0.000 2.417 131 E HA 0.249 4.600 4.350 0.003 0.000 0.261 131 E C -0.525 176.149 176.600 0.124 0.000 1.000 131 E CA 0.389 56.892 56.400 0.172 0.000 0.919 131 E CB 0.677 30.517 29.700 0.234 0.000 0.955 131 E HN 0.135 nan 8.360 nan 0.000 0.455 132 T N 1.835 116.404 114.554 0.025 0.000 2.932 132 T HA 0.162 4.514 4.350 0.003 0.000 0.318 132 T C -0.813 173.923 174.700 0.060 0.000 1.265 132 T CA -0.768 61.323 62.100 -0.014 0.000 1.036 132 T CB 1.396 70.252 68.868 -0.019 0.000 1.209 132 T HN 0.287 nan 8.240 nan 0.000 0.484 133 T N 4.661 119.214 114.554 -0.001 0.000 2.799 133 T HA 0.221 4.573 4.350 0.003 0.000 0.296 133 T C 0.239 175.077 174.700 0.230 0.000 0.947 133 T CA 0.121 62.265 62.100 0.073 0.000 1.141 133 T CB -0.350 68.511 68.868 -0.012 0.000 0.891 133 T HN 0.506 nan 8.240 nan 0.000 0.533 134 H N 1.080 120.193 119.070 0.072 0.000 2.629 134 H HA 0.458 5.015 4.556 0.002 0.000 0.357 134 H C 0.578 175.968 175.328 0.104 0.000 1.121 134 H CA -0.866 55.260 56.048 0.130 0.000 1.406 134 H CB 0.978 30.853 29.762 0.188 0.000 1.456 134 H HN 0.454 nan 8.280 nan 0.000 0.579 135 V N -0.450 119.582 119.914 0.197 0.000 3.156 135 V HA 0.284 4.406 4.120 0.003 0.000 0.311 135 V C -0.057 176.092 176.094 0.091 0.000 1.208 135 V CA -1.254 61.110 62.300 0.107 0.000 1.063 135 V CB 1.851 33.688 31.823 0.024 0.000 1.098 135 V HN 0.805 nan 8.190 nan 0.000 0.452 136 E N 1.216 121.442 120.200 0.043 0.000 2.351 136 E HA 0.128 4.480 4.350 0.003 0.000 0.266 136 E C 0.023 176.623 176.600 -0.001 0.000 1.031 136 E CA -0.302 56.112 56.400 0.022 0.000 0.911 136 E CB 0.528 30.223 29.700 -0.008 0.000 0.986 136 E HN 0.627 nan 8.360 nan 0.000 0.446 137 R N 5.163 125.681 120.500 0.029 0.000 2.248 137 R HA 0.089 4.431 4.340 0.003 0.000 0.328 137 R C 0.442 176.718 176.300 -0.041 0.000 1.067 137 R CA -0.193 55.922 56.100 0.025 0.000 0.924 137 R CB 0.308 30.644 30.300 0.060 0.000 1.013 137 R HN 0.672 nan 8.270 nan 0.000 0.454 138 L N 5.451 126.531 121.223 -0.239 0.000 2.660 138 L HA 0.012 4.353 4.340 0.003 0.000 0.238 138 L C 1.729 177.978 176.870 -1.035 0.000 1.161 138 L CA -0.228 54.284 54.840 -0.547 0.000 0.937 138 L CB -0.604 41.062 42.059 -0.655 0.000 1.122 138 L HN 0.733 nan 8.230 nan 0.000 0.435 139 H N -0.261 118.364 119.070 -0.742 0.000 2.489 139 H HA -0.089 4.470 4.556 0.004 0.000 0.293 139 H C 1.353 176.325 175.328 -0.593 0.000 1.066 139 H CA 1.015 56.652 56.048 -0.686 0.000 1.305 139 H CB -0.064 29.570 29.762 -0.214 0.000 1.386 139 H HN 0.453 nan 8.280 nan 0.000 0.551 140 M N 0.699 119.724 119.600 -0.958 0.000 2.484 140 M HA 0.226 4.708 4.480 0.003 0.000 0.307 140 M C 0.125 176.132 176.300 -0.488 0.000 1.149 140 M CA -0.181 54.694 55.300 -0.708 0.000 0.972 140 M CB 0.894 33.202 32.600 -0.487 0.000 1.400 140 M HN -0.112 nan 8.290 nan 0.000 0.508 141 R N 0.599 120.813 120.500 -0.478 0.000 4.496 141 R HA 0.111 4.452 4.340 0.003 0.000 0.211 141 R C -0.004 176.395 176.300 0.166 0.000 1.738 141 R CA 0.053 56.081 56.100 -0.120 0.000 1.528 141 R CB -0.920 29.299 30.300 -0.136 0.000 1.414 141 R HN 0.384 nan 8.270 nan 0.000 0.812 142 Y N 0.603 121.046 120.300 0.238 0.000 2.497 142 Y HA -0.183 4.368 4.550 0.001 0.000 0.292 142 Y C 1.971 177.982 175.900 0.184 0.000 1.137 142 Y CA 1.105 59.331 58.100 0.210 0.000 1.285 142 Y CB -0.020 38.462 38.460 0.037 0.000 0.991 142 Y HN 0.384 nan 8.280 nan 0.000 0.556 143 D N -0.040 120.519 120.400 0.265 0.000 2.309 143 D HA -0.157 4.485 4.640 0.003 0.000 0.212 143 D C 1.387 177.803 176.300 0.194 0.000 0.968 143 D CA 1.121 55.233 54.000 0.188 0.000 0.882 143 D CB -0.410 40.467 40.800 0.127 0.000 0.918 143 D HN 0.396 nan 8.370 nan 0.000 0.503 144 L N -1.353 120.024 121.223 0.256 0.000 2.590 144 L HA 0.167 4.508 4.340 0.003 0.000 0.227 144 L C 0.410 177.455 176.870 0.291 0.000 1.099 144 L CA -0.572 54.435 54.840 0.278 0.000 0.872 144 L CB -0.146 42.107 42.059 0.324 0.000 1.088 144 L HN -0.097 nan 8.230 nan 0.000 0.479 145 Y N 2.566 122.932 120.300 0.110 0.000 2.526 145 Y HA 0.088 4.639 4.550 0.002 0.000 0.330 145 Y C 0.965 176.832 175.900 -0.056 0.000 1.156 145 Y CA -0.768 57.253 58.100 -0.131 0.000 1.419 145 Y CB 0.675 39.067 38.460 -0.115 0.000 1.250 145 Y HN 0.069 nan 8.280 nan 0.000 0.540 146 S N 3.756 119.208 115.700 -0.413 0.000 2.654 146 S HA 0.618 5.090 4.470 0.003 0.000 0.283 146 S C 0.977 175.354 174.600 -0.372 0.000 1.180 146 S CA -0.490 57.542 58.200 -0.279 0.000 1.021 146 S CB 1.601 64.656 63.200 -0.242 0.000 1.018 146 S HN 0.944 nan 8.310 nan 0.000 0.532 147 A N 1.388 124.120 122.820 -0.148 0.000 2.076 147 A HA 0.175 4.497 4.320 0.003 0.000 0.220 147 A C 1.686 179.205 177.584 -0.108 0.000 1.160 147 A CA 1.332 53.331 52.037 -0.062 0.000 0.653 147 A CB -1.239 17.762 19.000 0.002 0.000 0.801 147 A HN 1.255 nan 8.150 nan 0.000 0.455 148 G N -0.671 108.014 108.800 -0.192 0.000 3.707 148 G HA2 0.372 4.334 3.960 0.003 0.000 0.286 148 G HA3 0.372 4.334 3.960 0.003 0.000 0.286 148 G C -0.002 174.734 174.900 -0.274 0.000 1.112 148 G CA -0.048 44.940 45.100 -0.185 0.000 0.861 148 G HN 0.390 nan 8.290 nan 0.000 0.534 149 E N 0.964 120.881 120.200 -0.472 0.000 2.465 149 E HA 0.130 4.481 4.350 0.003 0.000 0.260 149 E C 0.195 176.610 176.600 -0.308 0.000 0.980 149 E CA 0.040 56.114 56.400 -0.542 0.000 0.927 149 E CB 0.283 29.299 29.700 -1.141 0.000 0.934 149 E HN 0.159 nan 8.360 nan 0.000 0.459 150 L N 5.811 126.912 121.223 -0.203 0.000 2.260 150 L HA 0.154 4.496 4.340 0.003 0.000 0.289 150 L C 1.114 178.005 176.870 0.034 0.000 1.057 150 L CA -0.542 54.249 54.840 -0.082 0.000 0.811 150 L CB 0.873 42.830 42.059 -0.170 0.000 1.184 150 L HN 0.621 nan 8.230 nan 0.000 0.429 151 V N 0.618 120.563 119.914 0.051 0.000 3.263 151 V HA 0.314 4.436 4.120 0.003 0.000 0.248 151 V C 0.797 176.994 176.094 0.171 0.000 1.145 151 V CA 0.115 62.478 62.300 0.106 0.000 1.107 151 V CB -0.034 31.693 31.823 -0.159 0.000 0.797 151 V HN 0.805 nan 8.190 nan 0.000 0.467 152 R N -0.208 120.401 120.500 0.181 0.000 2.739 152 R HA 0.607 4.948 4.340 0.003 0.000 0.271 152 R C -1.781 174.621 176.300 0.170 0.000 1.010 152 R CA -0.898 55.298 56.100 0.160 0.000 0.897 152 R CB 2.339 32.695 30.300 0.094 0.000 1.236 152 R HN 0.218 nan 8.270 nan 0.000 0.466 153 L N 1.353 122.587 121.223 0.019 0.000 2.360 153 L HA 0.157 4.499 4.340 0.003 0.000 0.276 153 L C 0.253 176.929 176.870 -0.322 0.000 1.121 153 L CA 0.764 55.399 54.840 -0.343 0.000 0.845 153 L CB 0.962 42.795 42.059 -0.377 0.000 1.143 153 L HN 0.736 nan 8.230 nan 0.000 0.452 154 D N 1.977 122.110 120.400 -0.445 0.000 2.566 154 D HA 0.093 4.734 4.640 0.003 0.000 0.253 154 D C -0.257 175.768 176.300 -0.459 0.000 0.992 154 D CA 0.968 54.758 54.000 -0.351 0.000 0.940 154 D CB 0.326 40.966 40.800 -0.266 0.000 1.095 154 D HN 0.750 nan 8.370 nan 0.000 0.480 155 H N -3.065 115.581 119.070 -0.707 0.000 2.967 155 H HA 0.280 4.838 4.556 0.003 0.000 0.318 155 H C -1.465 173.406 175.328 -0.760 0.000 1.375 155 H CA -0.875 54.694 56.048 -0.798 0.000 1.132 155 H CB -0.048 29.157 29.762 -0.928 0.000 1.848 155 H HN -0.089 nan 8.280 nan 0.000 0.524 156 F N 0.357 120.227 119.950 -0.133 0.000 2.541 156 F HA 0.445 4.974 4.527 0.003 0.000 0.331 156 F C 0.548 176.270 175.800 -0.131 0.000 1.057 156 F CA -0.907 56.981 58.000 -0.187 0.000 0.975 156 F CB 1.319 40.178 39.000 -0.234 0.000 1.246 156 F HN 0.509 nan 8.300 nan 0.000 0.484 157 N N 1.064 119.691 118.700 -0.122 0.000 2.371 157 N HA 0.236 4.977 4.740 0.003 0.000 0.291 157 N C -1.826 173.564 175.510 -0.200 0.000 1.053 157 N CA -0.437 52.446 53.050 -0.277 0.000 0.870 157 N CB 1.818 39.921 38.487 -0.641 0.000 1.503 157 N HN 0.711 nan 8.380 nan 0.000 0.485 158 Q N 1.496 121.164 119.800 -0.221 0.000 2.316 158 Q HA 0.455 4.797 4.340 0.003 0.000 0.264 158 Q C -0.510 175.452 176.000 -0.062 0.000 0.987 158 Q CA -0.942 54.729 55.803 -0.219 0.000 0.852 158 Q CB 2.654 30.990 28.738 -0.670 0.000 1.287 158 Q HN 0.298 nan 8.270 nan 0.000 0.448 159 V N 2.112 122.113 119.914 0.145 0.000 2.406 159 V HA 0.425 4.546 4.120 0.003 0.000 0.272 159 V C 0.071 176.288 176.094 0.206 0.000 1.043 159 V CA -0.152 62.221 62.300 0.121 0.000 0.915 159 V CB 1.256 33.142 31.823 0.104 0.000 0.988 159 V HN 0.756 nan 8.190 nan 0.000 0.466 160 T N 6.421 121.040 114.554 0.108 0.000 2.933 160 T HA 0.471 4.823 4.350 0.003 0.000 0.305 160 T C -2.047 172.675 174.700 0.035 0.000 1.092 160 T CA -1.379 60.788 62.100 0.111 0.000 1.008 160 T CB 2.402 71.356 68.868 0.143 0.000 1.102 160 T HN 0.437 nan 8.240 nan 0.000 0.469 161 P HA 0.062 nan 4.420 nan 0.000 0.219 161 P C 0.041 177.329 177.300 -0.020 0.000 1.150 161 P CA 0.909 64.006 63.100 -0.006 0.000 0.814 161 P CB 0.266 31.957 31.700 -0.015 0.000 0.787 162 D N -0.333 120.056 120.400 -0.018 0.000 2.454 162 D HA 0.141 4.782 4.640 0.003 0.000 0.247 162 D C 1.148 177.435 176.300 -0.022 0.000 1.129 162 D CA -0.594 53.390 54.000 -0.028 0.000 0.877 162 D CB 1.411 42.197 40.800 -0.024 0.000 1.082 162 D HN -0.300 nan 8.370 nan 0.000 0.537 163 V N 5.236 125.127 119.914 -0.038 0.000 2.307 163 V HA -0.088 4.033 4.120 0.003 0.000 0.245 163 V C -0.835 175.250 176.094 -0.015 0.000 1.045 163 V CA 1.312 63.592 62.300 -0.034 0.000 1.024 163 V CB -1.112 30.683 31.823 -0.048 0.000 0.651 163 V HN 0.478 nan 8.190 nan 0.000 0.449 164 P HA -0.190 nan 4.420 nan 0.000 0.216 164 P C 1.772 179.081 177.300 0.016 0.000 1.153 164 P CA 1.544 64.645 63.100 0.002 0.000 0.858 164 P CB -0.088 31.608 31.700 -0.006 0.000 0.789 165 R N -0.350 120.157 120.500 0.011 0.000 2.083 165 R HA -0.109 4.233 4.340 0.003 0.000 0.237 165 R C 2.346 178.684 176.300 0.063 0.000 1.137 165 R CA 2.147 58.261 56.100 0.023 0.000 0.951 165 R CB -1.257 29.044 30.300 0.001 0.000 0.851 165 R HN 0.167 nan 8.270 nan 0.000 0.434 166 G N 0.350 109.186 108.800 0.060 0.000 2.403 166 G HA2 -0.272 3.689 3.960 0.003 0.000 0.216 166 G HA3 -0.272 3.689 3.960 0.003 0.000 0.216 166 G C 1.467 176.435 174.900 0.113 0.000 1.154 166 G CA 0.592 45.767 45.100 0.125 0.000 0.784 166 G HN 0.351 nan 8.290 nan 0.000 0.538 167 R N 0.648 121.172 120.500 0.040 0.000 2.091 167 R HA -0.062 4.279 4.340 0.003 0.000 0.238 167 R C 2.408 178.724 176.300 0.027 0.000 1.136 167 R CA 1.783 57.891 56.100 0.012 0.000 0.959 167 R CB -0.341 29.968 30.300 0.015 0.000 0.856 167 R HN 0.311 nan 8.270 nan 0.000 0.437 168 K N -0.262 120.171 120.400 0.055 0.000 2.057 168 K HA -0.224 4.098 4.320 0.003 0.000 0.207 168 K C 2.127 178.778 176.600 0.086 0.000 1.049 168 K CA 1.626 57.949 56.287 0.060 0.000 0.931 168 K CB -0.379 32.155 32.500 0.057 0.000 0.714 168 K HN 0.284 nan 8.250 nan 0.000 0.440 169 Y N 1.475 121.778 120.300 0.005 0.000 2.145 169 Y HA -0.196 4.355 4.550 0.003 0.000 0.286 169 Y C 1.724 177.652 175.900 0.046 0.000 1.145 169 Y CA 1.503 59.615 58.100 0.020 0.000 1.148 169 Y CB -0.435 38.029 38.460 0.005 0.000 0.981 169 Y HN -0.007 nan 8.280 nan 0.000 0.507 170 L N 0.151 121.144 121.223 -0.383 0.000 2.141 170 L HA -0.149 4.193 4.340 0.003 0.000 0.209 170 L C 2.408 179.227 176.870 -0.085 0.000 1.094 170 L CA 1.528 56.109 54.840 -0.431 0.000 0.763 170 L CB -0.506 41.279 42.059 -0.457 0.000 0.908 170 L HN 0.280 nan 8.230 nan 0.000 0.437 171 E N 0.042 120.223 120.200 -0.032 0.000 2.110 171 E HA -0.225 4.127 4.350 0.003 0.000 0.193 171 E C 1.651 178.252 176.600 0.002 0.000 0.988 171 E CA 1.252 57.661 56.400 0.015 0.000 0.804 171 E CB -0.011 29.700 29.700 0.020 0.000 0.745 171 E HN 0.434 nan 8.360 nan 0.000 0.458 172 D N 0.438 120.840 120.400 0.003 0.000 2.178 172 D HA -0.132 4.510 4.640 0.003 0.000 0.201 172 D C 1.579 177.885 176.300 0.009 0.000 0.980 172 D CA 0.628 54.651 54.000 0.038 0.000 0.842 172 D CB -0.032 40.828 40.800 0.101 0.000 0.948 172 D HN 0.069 nan 8.370 nan 0.000 0.472 173 L N -0.644 120.544 121.223 -0.059 0.000 2.610 173 L HA 0.198 4.539 4.340 0.003 0.000 0.232 173 L C 1.548 178.329 176.870 -0.148 0.000 1.149 173 L CA 1.013 55.759 54.840 -0.157 0.000 0.872 173 L CB -0.217 41.771 42.059 -0.118 0.000 0.992 173 L HN 0.226 nan 8.230 nan 0.000 0.447 174 G N -2.272 106.469 108.800 -0.099 0.000 2.179 174 G HA2 -0.273 3.688 3.960 0.003 0.000 0.220 174 G HA3 -0.273 3.688 3.960 0.003 0.000 0.220 174 G C 0.357 175.109 174.900 -0.247 0.000 0.990 174 G CA -0.144 44.844 45.100 -0.186 0.000 0.646 174 G HN 0.203 nan 8.290 nan 0.000 0.517 175 F N 1.751 121.572 119.950 -0.215 0.000 2.471 175 F HA 0.545 5.074 4.527 0.003 0.000 0.353 175 F C 1.447 177.131 175.800 -0.192 0.000 1.113 175 F CA 0.053 57.918 58.000 -0.225 0.000 1.262 175 F CB 0.614 39.505 39.000 -0.181 0.000 1.146 175 F HN -0.072 nan 8.300 nan 0.000 0.578 176 R N 2.067 122.509 120.500 -0.096 0.000 2.387 176 R HA 0.490 4.832 4.340 0.003 0.000 0.314 176 R C -1.258 175.109 176.300 0.111 0.000 0.958 176 R CA -1.008 55.076 56.100 -0.026 0.000 0.846 176 R CB 1.829 32.083 30.300 -0.076 0.000 1.147 176 R HN 0.354 nan 8.270 nan 0.000 0.447 177 V N 2.894 122.882 119.914 0.123 0.000 2.572 177 V HA -0.015 4.107 4.120 0.003 0.000 0.291 177 V C 1.452 177.658 176.094 0.187 0.000 1.039 177 V CA 0.560 62.957 62.300 0.162 0.000 1.055 177 V CB 1.213 33.115 31.823 0.131 0.000 0.969 177 V HN 1.006 nan 8.190 nan 0.000 0.482 178 T N 1.156 115.840 114.554 0.217 0.000 3.056 178 T HA 0.302 4.654 4.350 0.003 0.000 0.241 178 T C 0.360 175.159 174.700 0.165 0.000 1.006 178 T CA -0.070 62.141 62.100 0.185 0.000 1.115 178 T CB 0.426 69.385 68.868 0.152 0.000 0.939 178 T HN 0.644 nan 8.240 nan 0.000 0.462 179 E N 1.298 121.605 120.200 0.178 0.000 2.413 179 E HA 0.535 4.886 4.350 0.003 0.000 0.277 179 E C -1.806 174.989 176.600 0.325 0.000 0.958 179 E CA -0.866 55.634 56.400 0.166 0.000 0.779 179 E CB 2.249 31.927 29.700 -0.036 0.000 1.278 179 E HN 0.486 nan 8.360 nan 0.000 0.456 180 D N 0.124 120.723 120.400 0.331 0.000 2.626 180 D HA 0.505 5.147 4.640 0.003 0.000 0.278 180 D C -0.886 175.659 176.300 0.408 0.000 1.211 180 D CA -0.625 53.633 54.000 0.430 0.000 0.903 180 D CB 0.844 41.821 40.800 0.294 0.000 1.408 180 D HN 0.336 nan 8.370 nan 0.000 0.454 181 I N 0.095 120.908 120.570 0.405 0.000 2.466 181 I HA 0.365 4.536 4.170 0.003 0.000 0.289 181 I C -0.381 175.944 176.117 0.347 0.000 1.026 181 I CA -0.475 61.034 61.300 0.349 0.000 1.078 181 I CB 1.712 39.897 38.000 0.308 0.000 1.249 181 I HN 0.208 nan 8.210 nan 0.000 0.429 182 Q N 3.757 123.744 119.800 0.313 0.000 2.605 182 Q HA 0.447 4.789 4.340 0.003 0.000 0.296 182 Q C -1.695 174.488 176.000 0.305 0.000 1.056 182 Q CA -1.031 54.955 55.803 0.305 0.000 0.778 182 Q CB 2.953 31.808 28.738 0.196 0.000 1.497 182 Q HN 0.678 nan 8.270 nan 0.000 0.443 183 D N -1.461 119.127 120.400 0.312 0.000 2.497 183 D HA 0.198 4.839 4.640 0.003 0.000 0.243 183 D C -0.230 176.196 176.300 0.211 0.000 1.039 183 D CA -0.531 53.632 54.000 0.271 0.000 1.052 183 D CB 0.655 41.651 40.800 0.327 0.000 1.344 183 D HN 0.269 nan 8.370 nan 0.000 0.553 184 D N -0.650 119.879 120.400 0.215 0.000 2.263 184 D HA -0.135 4.507 4.640 0.003 0.000 0.208 184 D C 1.308 177.689 176.300 0.135 0.000 0.971 184 D CA 0.945 55.044 54.000 0.164 0.000 0.867 184 D CB -0.007 40.892 40.800 0.165 0.000 0.929 184 D HN 0.737 nan 8.370 nan 0.000 0.492 185 E N -0.283 120.006 120.200 0.148 0.000 2.427 185 E HA -0.006 4.346 4.350 0.003 0.000 0.196 185 E C 1.078 177.725 176.600 0.079 0.000 1.028 185 E CA 0.804 57.270 56.400 0.111 0.000 0.864 185 E CB 0.060 29.834 29.700 0.123 0.000 0.813 185 E HN 0.222 nan 8.360 nan 0.000 0.514 186 G N 0.309 109.158 108.800 0.082 0.000 2.163 186 G HA2 -0.208 3.754 3.960 0.003 0.000 0.213 186 G HA3 -0.208 3.754 3.960 0.003 0.000 0.213 186 G C 0.207 175.112 174.900 0.008 0.000 0.991 186 G CA 0.233 45.363 45.100 0.050 0.000 0.653 186 G HN 0.269 nan 8.290 nan 0.000 0.518 187 T N 2.109 116.651 114.554 -0.019 0.000 2.832 187 T HA 0.520 4.872 4.350 0.003 0.000 0.296 187 T C 0.424 174.993 174.700 -0.219 0.000 0.968 187 T CA 0.650 62.634 62.100 -0.193 0.000 1.107 187 T CB 1.355 69.998 68.868 -0.376 0.000 0.916 187 T HN 0.207 nan 8.240 nan 0.000 0.517 188 T N 3.712 118.131 114.554 -0.224 0.000 2.767 188 T HA 0.292 4.644 4.350 0.003 0.000 0.288 188 T C 0.167 174.724 174.700 -0.239 0.000 0.963 188 T CA -0.409 61.626 62.100 -0.107 0.000 1.019 188 T CB 0.593 69.448 68.868 -0.022 0.000 0.923 188 T HN 0.562 nan 8.240 nan 0.000 0.468 189 Y N 1.381 121.699 120.300 0.031 0.000 2.507 189 Y HA 0.569 5.121 4.550 0.003 0.000 0.263 189 Y C 1.202 177.100 175.900 -0.004 0.000 1.093 189 Y CA -0.206 57.901 58.100 0.011 0.000 1.285 189 Y CB 0.644 39.108 38.460 0.007 0.000 1.115 189 Y HN 0.770 nan 8.280 nan 0.000 0.533 190 A N -0.246 122.661 122.820 0.145 0.000 2.599 190 A HA 0.835 5.156 4.320 0.003 0.000 0.294 190 A C -1.664 175.924 177.584 0.006 0.000 1.055 190 A CA -0.184 51.822 52.037 -0.052 0.000 0.683 190 A CB 0.478 19.397 19.000 -0.134 0.000 1.278 190 A HN 0.158 nan 8.150 nan 0.000 0.412 191 A N 0.850 123.532 122.820 -0.229 0.000 2.520 191 A HA 0.767 5.089 4.320 0.003 0.000 0.298 191 A C -1.536 175.949 177.584 -0.166 0.000 1.051 191 A CA -0.341 51.715 52.037 0.032 0.000 0.690 191 A CB 1.054 20.080 19.000 0.042 0.000 1.281 191 A HN 0.968 nan 8.150 nan 0.000 0.402 192 W N 2.874 124.132 121.300 -0.069 0.000 2.632 192 W HA 0.630 5.292 4.660 0.002 0.000 0.328 192 W C -0.449 176.069 176.519 -0.002 0.000 1.044 192 W CA -0.571 56.697 57.345 -0.128 0.000 1.225 192 W CB 2.076 31.348 29.460 -0.315 0.000 1.396 192 W HN 0.790 nan 8.180 nan 0.000 0.499 193 M N 2.201 121.952 119.600 0.251 0.000 2.470 193 M HA 0.458 4.939 4.480 0.003 0.000 0.285 193 M C -1.633 174.914 176.300 0.411 0.000 1.213 193 M CA -0.730 54.734 55.300 0.274 0.000 0.901 193 M CB 2.210 34.905 32.600 0.158 0.000 1.718 193 M HN 0.585 nan 8.290 nan 0.000 0.469 194 H N 0.191 119.425 119.070 0.274 0.000 2.865 194 H HA 0.749 5.307 4.556 0.003 0.000 0.372 194 H C -0.557 174.760 175.328 -0.018 0.000 1.173 194 H CA -0.793 55.364 56.048 0.182 0.000 1.147 194 H CB 1.925 31.732 29.762 0.074 0.000 1.805 194 H HN 0.665 nan 8.280 nan 0.000 0.553 195 R N 1.010 121.369 120.500 -0.235 0.000 2.225 195 R HA 0.040 4.382 4.340 0.003 0.000 0.194 195 R C 1.283 177.603 176.300 0.033 0.000 0.949 195 R CA 1.020 56.912 56.100 -0.347 0.000 1.088 195 R CB -0.077 29.919 30.300 -0.507 0.000 1.106 195 R HN 0.811 nan 8.270 nan 0.000 0.566 196 K N -0.139 120.351 120.400 0.149 0.000 2.444 196 K HA 0.134 4.456 4.320 0.003 0.000 0.193 196 K C 0.663 177.333 176.600 0.117 0.000 1.024 196 K CA 0.951 57.304 56.287 0.110 0.000 1.077 196 K CB 0.402 32.937 32.500 0.059 0.000 0.833 196 K HN 0.147 nan 8.250 nan 0.000 0.517 197 G N 1.304 110.174 108.800 0.118 0.000 2.141 197 G HA2 -0.281 3.681 3.960 0.003 0.000 0.231 197 G HA3 -0.281 3.681 3.960 0.003 0.000 0.231 197 G C 0.178 174.913 174.900 -0.275 0.000 0.984 197 G CA 0.365 45.325 45.100 -0.234 0.000 0.660 197 G HN 0.631 nan 8.290 nan 0.000 0.525 198 T N -3.543 110.897 114.554 -0.190 0.000 2.889 198 T HA 0.666 5.018 4.350 0.003 0.000 0.278 198 T C 1.471 176.042 174.700 -0.216 0.000 0.995 198 T CA 0.232 62.246 62.100 -0.144 0.000 0.966 198 T CB 1.715 70.591 68.868 0.012 0.000 1.237 198 T HN 0.503 nan 8.240 nan 0.000 0.591 199 V N 1.377 121.201 119.914 -0.150 0.000 2.490 199 V HA 0.050 4.172 4.120 0.003 0.000 0.250 199 V C 0.973 177.193 176.094 0.210 0.000 1.061 199 V CA 1.910 64.132 62.300 -0.130 0.000 1.064 199 V CB -1.468 30.225 31.823 -0.218 0.000 0.670 199 V HN 1.088 nan 8.190 nan 0.000 0.461 200 H N -3.277 115.801 119.070 0.014 0.000 3.037 200 H HA 0.390 4.948 4.556 0.003 0.000 0.336 200 H C -0.542 174.833 175.328 0.079 0.000 1.323 200 H CA -1.108 54.999 56.048 0.098 0.000 1.159 200 H CB 0.927 30.737 29.762 0.079 0.000 1.882 200 H HN -0.061 nan 8.280 nan 0.000 0.535 201 D N -0.033 120.500 120.400 0.222 0.000 2.431 201 D HA 0.054 4.696 4.640 0.003 0.000 0.227 201 D C 0.112 176.482 176.300 0.116 0.000 1.030 201 D CA 0.768 54.838 54.000 0.118 0.000 0.897 201 D CB 1.511 42.498 40.800 0.311 0.000 1.058 201 D HN 0.463 nan 8.370 nan 0.000 0.500 202 T N -0.489 114.192 114.554 0.211 0.000 2.865 202 T HA 0.672 5.023 4.350 0.003 0.000 0.294 202 T C -1.851 172.869 174.700 0.034 0.000 1.119 202 T CA -0.535 61.628 62.100 0.106 0.000 1.007 202 T CB 2.132 71.060 68.868 0.101 0.000 1.225 202 T HN 0.015 nan 8.240 nan 0.000 0.515 203 A N 1.731 124.489 122.820 -0.104 0.000 2.594 203 A HA 0.792 5.113 4.320 0.003 0.000 0.295 203 A C -1.954 175.409 177.584 -0.368 0.000 1.071 203 A CA -0.658 51.178 52.037 -0.335 0.000 0.685 203 A CB 1.240 19.840 19.000 -0.668 0.000 1.285 203 A HN 0.751 nan 8.150 nan 0.000 0.405 204 L N 1.455 122.429 121.223 -0.415 0.000 2.325 204 L HA 0.543 4.885 4.340 0.003 0.000 0.281 204 L C -0.399 176.260 176.870 -0.351 0.000 1.004 204 L CA -0.433 54.225 54.840 -0.304 0.000 0.823 204 L CB 2.061 44.002 42.059 -0.196 0.000 1.236 204 L HN 0.714 nan 8.230 nan 0.000 0.415 205 T N 1.643 116.039 114.554 -0.264 0.000 2.758 205 T HA 0.337 4.688 4.350 0.003 0.000 0.285 205 T C 0.545 175.205 174.700 -0.067 0.000 0.981 205 T CA -0.519 61.462 62.100 -0.199 0.000 0.965 205 T CB 1.518 70.230 68.868 -0.261 0.000 0.927 205 T HN 0.729 nan 8.240 nan 0.000 0.448 206 G N 1.912 110.704 108.800 -0.014 0.000 2.299 206 G HA2 0.496 4.458 3.960 0.003 0.000 0.256 206 G HA3 0.496 4.458 3.960 0.003 0.000 0.256 206 G C 0.345 175.271 174.900 0.043 0.000 1.259 206 G CA 0.105 45.213 45.100 0.014 0.000 0.943 206 G HN 1.024 nan 8.290 nan 0.000 0.479 207 G N 2.019 110.837 108.800 0.030 0.000 2.321 207 G HA2 0.313 4.275 3.960 0.003 0.000 0.296 207 G HA3 0.313 4.275 3.960 0.003 0.000 0.296 207 G C -1.057 173.857 174.900 0.023 0.000 1.287 207 G CA -1.083 44.040 45.100 0.038 0.000 0.846 207 G HN 0.589 nan 8.290 nan 0.000 0.508 208 N N 0.428 119.138 118.700 0.016 0.000 2.497 208 N HA 0.582 5.324 4.740 0.003 0.000 0.271 208 N C 0.349 175.852 175.510 -0.011 0.000 1.142 208 N CA 0.812 53.860 53.050 -0.004 0.000 0.965 208 N CB 1.491 39.972 38.487 -0.010 0.000 1.077 208 N HN 1.106 nan 8.380 nan 0.000 0.462 209 G N 1.104 109.884 108.800 -0.033 0.000 2.649 209 G HA2 0.465 4.427 3.960 0.003 0.000 0.290 209 G HA3 0.465 4.427 3.960 0.003 0.000 0.290 209 G C -3.227 171.583 174.900 -0.150 0.000 1.426 209 G CA -0.907 44.153 45.100 -0.067 0.000 0.794 209 G HN 0.262 nan 8.290 nan 0.000 0.483 210 P HA 0.417 nan 4.420 nan 0.000 0.281 210 P C -0.822 176.234 177.300 -0.407 0.000 1.252 210 P CA -0.123 62.603 63.100 -0.623 0.000 0.778 210 P CB 1.390 32.262 31.700 -1.381 0.000 0.895 211 R N 1.792 122.224 120.500 -0.115 0.000 2.740 211 R HA 0.527 4.869 4.340 0.003 0.000 0.273 211 R C -0.887 175.545 176.300 0.219 0.000 0.998 211 R CA -1.252 54.849 56.100 0.002 0.000 0.900 211 R CB 1.832 32.125 30.300 -0.011 0.000 1.223 211 R HN 0.343 nan 8.270 nan 0.000 0.466 212 L N 3.039 124.348 121.223 0.144 0.000 2.261 212 L HA 0.220 4.562 4.340 0.003 0.000 0.289 212 L C 1.186 178.081 176.870 0.042 0.000 1.059 212 L CA 0.163 55.082 54.840 0.131 0.000 0.816 212 L CB 0.467 42.556 42.059 0.051 0.000 1.191 212 L HN 0.639 nan 8.230 nan 0.000 0.431 213 H N 5.111 124.148 119.070 -0.054 0.000 2.299 213 H HA 0.004 4.562 4.556 0.003 0.000 0.302 213 H C -0.289 175.064 175.328 0.042 0.000 1.078 213 H CA 1.882 57.866 56.048 -0.106 0.000 1.323 213 H CB 0.387 30.015 29.762 -0.223 0.000 1.381 213 H HN 0.809 nan 8.280 nan 0.000 0.498 214 H N -3.240 115.931 119.070 0.167 0.000 2.967 214 H HA 0.365 4.923 4.556 0.003 0.000 0.318 214 H C -1.589 173.841 175.328 0.170 0.000 1.375 214 H CA -0.772 55.389 56.048 0.189 0.000 1.132 214 H CB 0.841 30.813 29.762 0.351 0.000 1.848 214 H HN -0.058 nan 8.280 nan 0.000 0.524 215 V N 0.564 120.657 119.914 0.297 0.000 2.555 215 V HA 0.693 4.815 4.120 0.003 0.000 0.302 215 V C 0.086 176.214 176.094 0.057 0.000 1.038 215 V CA -0.374 62.003 62.300 0.128 0.000 0.887 215 V CB 1.203 33.107 31.823 0.134 0.000 0.991 215 V HN 1.006 nan 8.190 nan 0.000 0.434 216 A N 4.284 126.888 122.820 -0.360 0.000 2.331 216 A HA 0.915 5.237 4.320 0.003 0.000 0.320 216 A C -1.226 175.995 177.584 -0.604 0.000 1.138 216 A CA -0.332 51.424 52.037 -0.468 0.000 0.790 216 A CB 0.766 19.098 19.000 -1.113 0.000 1.206 216 A HN 0.600 nan 8.150 nan 0.000 0.470 217 F N 0.897 120.787 119.950 -0.099 0.000 2.522 217 F HA 0.562 5.091 4.527 0.003 0.000 0.324 217 F C 0.857 176.677 175.800 0.033 0.000 1.077 217 F CA -0.110 57.867 58.000 -0.038 0.000 0.944 217 F CB 2.499 41.503 39.000 0.005 0.000 1.175 217 F HN 0.488 nan 8.300 nan 0.000 0.468 218 S N 0.231 116.068 115.700 0.229 0.000 2.617 218 S HA 0.659 5.131 4.470 0.003 0.000 0.283 218 S C -0.132 174.543 174.600 0.126 0.000 1.189 218 S CA -0.763 57.564 58.200 0.212 0.000 1.036 218 S CB 1.487 64.804 63.200 0.195 0.000 1.014 218 S HN 0.698 nan 8.310 nan 0.000 0.522 219 T N -1.104 113.501 114.554 0.085 0.000 2.926 219 T HA 0.465 4.817 4.350 0.003 0.000 0.289 219 T C 0.601 175.306 174.700 0.007 0.000 1.054 219 T CA -0.727 61.364 62.100 -0.016 0.000 1.015 219 T CB 0.754 69.610 68.868 -0.020 0.000 1.167 219 T HN 0.556 nan 8.240 nan 0.000 0.526 220 H N 0.500 119.622 119.070 0.087 0.000 2.326 220 H HA 0.249 4.807 4.556 0.002 0.000 0.301 220 H C 0.608 175.934 175.328 -0.004 0.000 1.081 220 H CA 1.165 57.267 56.048 0.090 0.000 1.334 220 H CB 0.380 30.235 29.762 0.156 0.000 1.385 220 H HN 0.672 nan 8.280 nan 0.000 0.504 221 E N -0.446 119.751 120.200 -0.004 0.000 2.433 221 E HA 0.225 4.577 4.350 0.003 0.000 0.273 221 E C 0.537 176.949 176.600 -0.313 0.000 0.950 221 E CA -0.715 55.575 56.400 -0.184 0.000 0.796 221 E CB 2.111 31.650 29.700 -0.269 0.000 1.330 221 E HN -0.043 nan 8.360 nan 0.000 0.455 222 K N 0.276 120.470 120.400 -0.342 0.000 2.097 222 K HA -0.167 4.154 4.320 0.003 0.000 0.205 222 K C 1.928 178.336 176.600 -0.319 0.000 1.050 222 K CA 1.718 57.699 56.287 -0.511 0.000 0.938 222 K CB -0.298 31.664 32.500 -0.898 0.000 0.718 222 K HN 0.506 nan 8.250 nan 0.000 0.442 223 H N 0.038 119.038 119.070 -0.116 0.000 2.456 223 H HA -0.015 4.542 4.556 0.003 0.000 0.296 223 H C 1.167 176.497 175.328 0.003 0.000 1.079 223 H CA 1.689 57.712 56.048 -0.042 0.000 1.322 223 H CB -0.593 29.154 29.762 -0.025 0.000 1.388 223 H HN 0.247 nan 8.280 nan 0.000 0.538 224 N N 0.379 118.904 118.700 -0.291 0.000 2.244 224 N HA -0.031 4.710 4.740 0.003 0.000 0.183 224 N C 1.476 176.970 175.510 -0.028 0.000 1.016 224 N CA 1.486 54.473 53.050 -0.104 0.000 0.866 224 N CB 0.005 38.395 38.487 -0.162 0.000 0.980 224 N HN 0.361 nan 8.380 nan 0.000 0.430 225 I N 0.529 121.109 120.570 0.018 0.000 2.286 225 I HA -0.164 4.008 4.170 0.003 0.000 0.245 225 I C 1.519 177.701 176.117 0.109 0.000 1.104 225 I CA 0.609 61.968 61.300 0.098 0.000 1.397 225 I CB -0.153 37.996 38.000 0.249 0.000 1.072 225 I HN 0.121 nan 8.210 nan 0.000 0.417 226 I N 0.864 121.520 120.570 0.145 0.000 2.264 226 I HA -0.296 3.876 4.170 0.003 0.000 0.248 226 I C 2.593 178.751 176.117 0.068 0.000 1.111 226 I CA 1.618 62.992 61.300 0.125 0.000 1.382 226 I CB -1.427 36.650 38.000 0.129 0.000 1.060 226 I HN 0.354 nan 8.210 nan 0.000 0.418 227 Q N 1.463 121.296 119.800 0.056 0.000 2.119 227 Q HA -0.128 4.214 4.340 0.003 0.000 0.201 227 Q C 2.128 178.122 176.000 -0.009 0.000 0.972 227 Q CA 1.568 57.385 55.803 0.025 0.000 0.847 227 Q CB -0.408 28.346 28.738 0.027 0.000 0.903 227 Q HN 0.546 nan 8.270 nan 0.000 0.433 228 I N -0.351 120.207 120.570 -0.020 0.000 2.163 228 I HA -0.374 3.798 4.170 0.003 0.000 0.243 228 I C 2.256 178.357 176.117 -0.027 0.000 1.085 228 I CA 1.039 62.310 61.300 -0.048 0.000 1.347 228 I CB -0.484 37.481 38.000 -0.058 0.000 1.044 228 I HN 0.327 nan 8.210 nan 0.000 0.408 229 C N 0.724 120.024 119.300 0.001 0.000 2.413 229 C HA -0.189 4.273 4.460 0.003 0.000 0.277 229 C C 2.503 177.497 174.990 0.007 0.000 1.228 229 C CA 0.835 59.859 59.018 0.010 0.000 1.731 229 C CB -1.072 26.682 27.740 0.024 0.000 2.042 229 C HN 0.533 nan 8.230 nan 0.000 0.468 230 D N 0.514 120.920 120.400 0.009 0.000 2.123 230 D HA -0.158 4.483 4.640 0.003 0.000 0.196 230 D C 2.110 178.407 176.300 -0.006 0.000 0.992 230 D CA 1.285 55.288 54.000 0.006 0.000 0.833 230 D CB -0.492 40.314 40.800 0.010 0.000 0.954 230 D HN 0.567 nan 8.370 nan 0.000 0.455 231 K N 0.179 120.567 120.400 -0.019 0.000 2.057 231 K HA -0.066 4.256 4.320 0.003 0.000 0.206 231 K C 2.246 178.829 176.600 -0.028 0.000 1.050 231 K CA 0.796 57.064 56.287 -0.033 0.000 0.935 231 K CB -0.038 32.427 32.500 -0.058 0.000 0.715 231 K HN 0.036 nan 8.250 nan 0.000 0.439 232 M N -0.038 119.547 119.600 -0.024 0.000 2.149 232 M HA -0.109 4.373 4.480 0.003 0.000 0.261 232 M C 2.216 178.518 176.300 0.005 0.000 1.064 232 M CA 1.721 57.017 55.300 -0.006 0.000 1.102 232 M CB -0.450 32.155 32.600 0.008 0.000 1.369 232 M HN 0.402 nan 8.290 nan 0.000 0.408 233 G N 0.060 108.862 108.800 0.004 0.000 2.421 233 G HA2 -0.158 3.804 3.960 0.003 0.000 0.216 233 G HA3 -0.158 3.804 3.960 0.003 0.000 0.216 233 G C 1.619 176.521 174.900 0.002 0.000 1.171 233 G CA 0.981 46.085 45.100 0.006 0.000 0.775 233 G HN 0.546 nan 8.290 nan 0.000 0.543 234 A N 0.308 123.126 122.820 -0.003 0.000 1.972 234 A HA 0.181 4.503 4.320 0.003 0.000 0.219 234 A C 2.253 179.833 177.584 -0.005 0.000 1.169 234 A CA 0.920 52.954 52.037 -0.005 0.000 0.635 234 A CB -0.280 18.714 19.000 -0.009 0.000 0.810 234 A HN 0.356 nan 8.150 nan 0.000 0.446 235 L N -1.469 119.750 121.223 -0.007 0.000 2.599 235 L HA 0.075 4.417 4.340 0.003 0.000 0.230 235 L C 0.440 177.313 176.870 0.004 0.000 1.141 235 L CA -0.213 54.624 54.840 -0.004 0.000 0.877 235 L CB -0.102 41.952 42.059 -0.009 0.000 1.009 235 L HN 0.292 nan 8.230 nan 0.000 0.447 236 R N 1.081 121.584 120.500 0.005 0.000 3.422 236 R HA -0.177 4.165 4.340 0.003 0.000 0.267 236 R C 0.362 176.670 176.300 0.013 0.000 1.074 236 R CA 0.978 57.083 56.100 0.008 0.000 0.718 236 R CB -2.194 28.109 30.300 0.006 0.000 1.157 236 R HN 0.595 nan 8.270 nan 0.000 0.440 237 I N -2.979 117.603 120.570 0.020 0.000 3.569 237 I HA 0.164 4.335 4.170 0.003 0.000 0.334 237 I C 1.394 177.533 176.117 0.037 0.000 1.570 237 I CA 0.050 61.369 61.300 0.031 0.000 1.082 237 I CB 0.931 38.960 38.000 0.049 0.000 1.323 237 I HN 0.024 nan 8.210 nan 0.000 0.489 238 S N 0.579 116.296 115.700 0.028 0.000 2.447 238 S HA -0.207 4.264 4.470 0.003 0.000 0.233 238 S C 1.587 176.207 174.600 0.034 0.000 1.006 238 S CA 1.207 59.425 58.200 0.031 0.000 0.957 238 S CB -0.552 62.662 63.200 0.023 0.000 0.773 238 S HN 0.725 nan 8.310 nan 0.000 0.507 239 D N 1.694 122.111 120.400 0.028 0.000 2.309 239 D HA -0.161 4.481 4.640 0.003 0.000 0.212 239 D C 1.504 177.823 176.300 0.031 0.000 0.968 239 D CA 0.587 54.602 54.000 0.025 0.000 0.882 239 D CB -0.359 40.450 40.800 0.014 0.000 0.918 239 D HN 0.303 nan 8.370 nan 0.000 0.503 240 R N 0.219 120.744 120.500 0.042 0.000 2.310 240 R HA 0.283 4.625 4.340 0.003 0.000 0.202 240 R C 0.562 176.916 176.300 0.090 0.000 0.933 240 R CA -0.282 55.850 56.100 0.054 0.000 1.054 240 R CB -0.169 30.171 30.300 0.066 0.000 0.985 240 R HN 0.333 nan 8.270 nan 0.000 0.489 241 I N 1.598 122.218 120.570 0.083 0.000 2.322 241 I HA 0.016 4.188 4.170 0.003 0.000 0.292 241 I C 1.671 177.850 176.117 0.102 0.000 1.060 241 I CA 0.083 61.440 61.300 0.096 0.000 1.309 241 I CB 1.067 39.109 38.000 0.069 0.000 1.415 241 I HN 0.116 nan 8.210 nan 0.000 0.492 242 E N 6.791 127.080 120.200 0.148 0.000 2.075 242 E HA 0.062 4.413 4.350 0.003 0.000 0.190 242 E C 0.677 177.372 176.600 0.158 0.000 0.969 242 E CA 0.350 56.841 56.400 0.152 0.000 0.815 242 E CB 0.636 30.448 29.700 0.186 0.000 0.776 242 E HN 0.577 nan 8.360 nan 0.000 0.457 243 R N -1.072 119.560 120.500 0.220 0.000 2.536 243 R HA 0.434 4.776 4.340 0.003 0.000 0.269 243 R C -0.842 175.591 176.300 0.222 0.000 1.113 243 R CA 0.325 56.544 56.100 0.199 0.000 0.948 243 R CB 1.616 32.019 30.300 0.172 0.000 1.237 243 R HN 0.288 nan 8.270 nan 0.000 0.441 244 G N 3.170 112.006 108.800 0.061 0.000 2.549 244 G HA2 -0.110 3.851 3.960 0.003 0.000 0.404 244 G HA3 -0.110 3.851 3.960 0.003 0.000 0.404 244 G C -2.761 172.055 174.900 -0.139 0.000 1.292 244 G CA -0.601 44.394 45.100 -0.175 0.000 0.935 244 G HN 0.575 nan 8.290 nan 0.000 0.512 245 P HA 0.581 nan 4.420 nan 0.000 0.274 245 P C 0.407 177.216 177.300 -0.819 0.000 1.231 245 P CA 0.798 63.544 63.100 -0.590 0.000 0.790 245 P CB 1.399 32.880 31.700 -0.366 0.000 0.951 246 G N 0.405 108.167 108.800 -1.729 0.000 2.721 246 G HA2 0.559 4.520 3.960 0.003 0.000 0.296 246 G HA3 0.559 4.520 3.960 0.003 0.000 0.296 246 G C -1.568 172.185 174.900 -1.912 0.000 1.383 246 G CA -0.813 43.214 45.100 -1.788 0.000 0.788 246 G HN 0.581 nan 8.290 nan 0.000 0.500 247 R N 0.080 119.571 120.500 -1.682 0.000 2.338 247 R HA 0.489 4.831 4.340 0.003 0.000 0.317 247 R C -0.511 175.590 176.300 -0.332 0.000 0.968 247 R CA -0.603 55.030 56.100 -0.779 0.000 0.849 247 R CB 0.197 30.118 30.300 -0.631 0.000 1.128 247 R HN 0.543 nan 8.270 nan 0.000 0.448 248 H N 2.186 121.213 119.070 -0.072 0.000 2.629 248 H HA 0.174 4.731 4.556 0.003 0.000 0.357 248 H C 0.961 176.122 175.328 -0.278 0.000 1.121 248 H CA 0.755 56.678 56.048 -0.209 0.000 1.406 248 H CB 1.689 31.292 29.762 -0.265 0.000 1.456 248 H HN 0.893 nan 8.280 nan 0.000 0.579 249 G N 2.070 110.733 108.800 -0.229 0.000 2.605 249 G HA2 -0.114 3.848 3.960 0.003 0.000 0.215 249 G HA3 -0.114 3.848 3.960 0.003 0.000 0.215 249 G C 0.181 174.739 174.900 -0.569 0.000 1.279 249 G CA 0.044 44.850 45.100 -0.489 0.000 0.831 249 G HN 0.465 nan 8.290 nan 0.000 0.560 250 V N 2.050 121.345 119.914 -1.032 0.000 2.539 250 V HA 0.223 4.344 4.120 0.003 0.000 0.300 250 V C 1.446 177.194 176.094 -0.577 0.000 1.019 250 V CA 1.757 63.562 62.300 -0.824 0.000 1.160 250 V CB 0.309 31.280 31.823 -1.420 0.000 0.901 250 V HN 1.449 nan 8.190 nan 0.000 0.481 251 S N 3.158 118.691 115.700 -0.280 0.000 1.895 251 S HA -0.293 4.179 4.470 0.003 0.000 0.245 251 S C 0.965 175.594 174.600 0.048 0.000 1.057 251 S CA 1.248 59.370 58.200 -0.129 0.000 1.369 251 S CB -1.816 61.287 63.200 -0.161 0.000 1.690 251 S HN 1.939 nan 8.310 nan 0.000 0.555 252 N N 1.089 119.782 118.700 -0.013 0.000 2.713 252 N HA -0.169 4.572 4.740 0.003 0.000 0.251 252 N C -0.047 175.435 175.510 -0.046 0.000 1.117 252 N CA 2.017 55.033 53.050 -0.056 0.000 0.770 252 N CB -1.618 36.869 38.487 -0.001 0.000 1.137 252 N HN 1.877 nan 8.380 nan 0.000 0.566 253 A N -0.172 122.612 122.820 -0.059 0.000 2.316 253 A HA 0.538 4.860 4.320 0.003 0.000 0.284 253 A C -0.012 177.529 177.584 -0.071 0.000 1.115 253 A CA -0.454 51.460 52.037 -0.206 0.000 0.812 253 A CB 0.223 18.715 19.000 -0.846 0.000 1.064 253 A HN 0.325 nan 8.150 nan 0.000 0.489 254 F N 2.467 122.290 119.950 -0.213 0.000 2.412 254 F HA 0.521 5.050 4.527 0.003 0.000 0.348 254 F C -0.134 175.554 175.800 -0.186 0.000 1.102 254 F CA 0.403 58.280 58.000 -0.205 0.000 1.196 254 F CB 0.499 39.423 39.000 -0.128 0.000 1.144 254 F HN 0.619 nan 8.300 nan 0.000 0.541 255 Y N 4.548 124.386 120.300 -0.770 0.000 2.644 255 Y HA 0.796 5.347 4.550 0.003 0.000 0.338 255 Y C -2.366 173.191 175.900 -0.571 0.000 1.119 255 Y CA -1.898 55.861 58.100 -0.568 0.000 1.060 255 Y CB 1.253 39.265 38.460 -0.747 0.000 1.294 255 Y HN 0.668 nan 8.280 nan 0.000 0.472 256 L N 1.988 123.054 121.223 -0.263 0.000 2.549 256 L HA 0.575 4.916 4.340 0.003 0.000 0.259 256 L C -2.420 174.330 176.870 -0.198 0.000 0.934 256 L CA -0.934 53.786 54.840 -0.199 0.000 0.865 256 L CB 1.947 43.933 42.059 -0.121 0.000 1.352 256 L HN 0.713 nan 8.230 nan 0.000 0.410 257 Y N 5.419 125.837 120.300 0.196 0.000 2.352 257 Y HA 0.757 5.309 4.550 0.003 0.000 0.339 257 Y C 0.300 176.299 175.900 0.165 0.000 0.992 257 Y CA -0.608 57.618 58.100 0.209 0.000 1.100 257 Y CB 1.609 40.252 38.460 0.304 0.000 1.192 257 Y HN 0.596 nan 8.280 nan 0.000 0.458 258 I N 0.603 121.357 120.570 0.307 0.000 3.108 258 I HA 0.739 4.911 4.170 0.003 0.000 0.312 258 I C -1.655 174.594 176.117 0.220 0.000 1.095 258 I CA -1.395 60.054 61.300 0.247 0.000 1.000 258 I CB 2.614 40.761 38.000 0.244 0.000 1.229 258 I HN 0.408 nan 8.210 nan 0.000 0.454 259 L N 2.971 124.267 121.223 0.121 0.000 2.333 259 L HA 0.420 4.762 4.340 0.003 0.000 0.280 259 L C -0.514 176.142 176.870 -0.356 0.000 1.004 259 L CA -0.786 54.032 54.840 -0.037 0.000 0.820 259 L CB 1.578 43.608 42.059 -0.048 0.000 1.247 259 L HN 0.714 nan 8.230 nan 0.000 0.416 260 D N 3.920 124.005 120.400 -0.524 0.000 2.393 260 D HA 0.143 4.785 4.640 0.003 0.000 0.246 260 D C -2.056 173.854 176.300 -0.649 0.000 1.275 260 D CA -1.819 51.496 54.000 -1.143 0.000 0.979 260 D CB 0.625 41.013 40.800 -0.686 0.000 1.101 260 D HN 0.142 nan 8.370 nan 0.000 0.505 261 P HA -0.034 nan 4.420 nan 0.000 0.222 261 P C 0.148 177.318 177.300 -0.217 0.000 1.147 261 P CA 1.090 64.018 63.100 -0.288 0.000 0.790 261 P CB 0.161 31.756 31.700 -0.175 0.000 0.780 262 D N -1.249 119.002 120.400 -0.248 0.000 2.388 262 D HA 0.077 4.719 4.640 0.003 0.000 0.221 262 D C 0.142 176.198 176.300 -0.406 0.000 1.133 262 D CA -0.025 53.787 54.000 -0.313 0.000 0.831 262 D CB -0.213 40.358 40.800 -0.381 0.000 0.962 262 D HN 0.001 nan 8.370 nan 0.000 0.502 263 N N 1.170 119.691 118.700 -0.300 0.000 2.800 263 N HA -0.159 4.583 4.740 0.003 0.000 0.250 263 N C -0.383 175.021 175.510 -0.176 0.000 1.078 263 N CA 0.615 53.533 53.050 -0.221 0.000 0.804 263 N CB -1.560 36.819 38.487 -0.180 0.000 1.135 263 N HN 0.482 nan 8.380 nan 0.000 0.565 264 H N 0.929 119.966 119.070 -0.056 0.000 2.886 264 H HA 0.129 4.687 4.556 0.003 0.000 0.329 264 H C 1.168 176.517 175.328 0.035 0.000 1.044 264 H CA 0.205 56.255 56.048 0.004 0.000 1.456 264 H CB 0.698 30.504 29.762 0.073 0.000 1.464 264 H HN 0.150 nan 8.280 nan 0.000 0.573 265 R N 3.821 124.431 120.500 0.184 0.000 2.254 265 R HA 0.242 4.584 4.340 0.003 0.000 0.318 265 R C -0.780 175.713 176.300 0.321 0.000 1.031 265 R CA -0.632 55.584 56.100 0.193 0.000 0.905 265 R CB 0.309 30.655 30.300 0.078 0.000 1.050 265 R HN 0.402 nan 8.270 nan 0.000 0.456 266 I N 3.699 124.478 120.570 0.349 0.000 2.378 266 I HA 0.251 4.423 4.170 0.003 0.000 0.291 266 I C 0.059 176.364 176.117 0.313 0.000 0.992 266 I CA -0.532 60.998 61.300 0.384 0.000 1.154 266 I CB 1.525 39.786 38.000 0.436 0.000 1.315 266 I HN 0.722 nan 8.210 nan 0.000 0.448 267 E N 6.398 126.741 120.200 0.239 0.000 2.216 267 E HA 0.477 4.828 4.350 0.003 0.000 0.279 267 E C -1.144 175.507 176.600 0.085 0.000 0.997 267 E CA -0.645 55.758 56.400 0.004 0.000 0.817 267 E CB 1.381 30.985 29.700 -0.161 0.000 1.096 267 E HN 0.338 nan 8.360 nan 0.000 0.393 268 I N 4.347 124.945 120.570 0.047 0.000 2.412 268 I HA 0.344 4.516 4.170 0.003 0.000 0.296 268 I C -0.731 175.501 176.117 0.191 0.000 0.987 268 I CA -0.721 60.657 61.300 0.130 0.000 1.180 268 I CB 0.770 38.818 38.000 0.081 0.000 1.340 268 I HN 0.612 nan 8.210 nan 0.000 0.455 269 Y N 3.860 124.213 120.300 0.087 0.000 2.513 269 Y HA 0.586 5.137 4.550 0.002 0.000 0.340 269 Y C -0.751 175.241 175.900 0.152 0.000 1.055 269 Y CA -0.296 57.891 58.100 0.146 0.000 1.020 269 Y CB 2.193 40.769 38.460 0.194 0.000 1.301 269 Y HN 0.687 nan 8.280 nan 0.000 0.453 270 T N 4.653 119.168 114.554 -0.066 0.000 2.942 270 T HA 0.304 4.656 4.350 0.003 0.000 0.327 270 T C -1.501 173.123 174.700 -0.127 0.000 1.360 270 T CA -0.241 61.847 62.100 -0.019 0.000 1.055 270 T CB 1.361 70.267 68.868 0.063 0.000 1.261 270 T HN 0.830 nan 8.240 nan 0.000 0.485 271 Q N 1.297 121.073 119.800 -0.040 0.000 2.479 271 Q HA -0.140 4.202 4.340 0.003 0.000 0.282 271 Q C -0.372 175.612 176.000 -0.027 0.000 1.279 271 Q CA 0.997 56.798 55.803 -0.004 0.000 0.815 271 Q CB -1.261 27.486 28.738 0.015 0.000 1.204 271 Q HN 0.871 nan 8.270 nan 0.000 0.444 272 D N -0.003 120.355 120.400 -0.070 0.000 2.356 272 D HA 0.252 4.894 4.640 0.003 0.000 0.258 272 D C 0.348 176.681 176.300 0.054 0.000 1.279 272 D CA 0.163 54.146 54.000 -0.028 0.000 1.016 272 D CB 0.261 41.022 40.800 -0.064 0.000 1.107 272 D HN 0.272 nan 8.370 nan 0.000 0.544 273 Y N -3.782 116.554 120.300 0.060 0.000 2.630 273 Y HA 0.505 5.057 4.550 0.003 0.000 0.337 273 Y C -0.699 175.255 175.900 0.090 0.000 1.051 273 Y CA -1.964 56.179 58.100 0.072 0.000 1.121 273 Y CB 0.458 38.942 38.460 0.040 0.000 1.299 273 Y HN 0.403 nan 8.280 nan 0.000 0.498 274 Y N 1.526 121.934 120.300 0.179 0.000 2.377 274 Y HA 0.386 4.938 4.550 0.003 0.000 0.330 274 Y C 0.757 176.708 175.900 0.085 0.000 1.108 274 Y CA 0.456 58.597 58.100 0.068 0.000 1.308 274 Y CB 1.386 39.889 38.460 0.071 0.000 1.216 274 Y HN 0.862 nan 8.280 nan 0.000 0.518 275 T N 0.337 114.412 114.554 -0.798 0.000 3.170 275 T HA 0.207 4.559 4.350 0.003 0.000 0.288 275 T C 1.415 175.619 174.700 -0.826 0.000 0.992 275 T CA 0.176 61.867 62.100 -0.680 0.000 0.909 275 T CB -0.094 68.351 68.868 -0.704 0.000 1.133 275 T HN 0.756 nan 8.240 nan 0.000 0.530 276 G N 1.210 109.154 108.800 -1.427 0.000 2.509 276 G HA2 0.024 3.985 3.960 0.003 0.000 0.218 276 G HA3 0.024 3.985 3.960 0.003 0.000 0.218 276 G C 0.144 174.952 174.900 -0.154 0.000 1.124 276 G CA 0.033 44.770 45.100 -0.604 0.000 0.776 276 G HN 0.462 nan 8.290 nan 0.000 0.547 277 D N 0.377 120.697 120.400 -0.132 0.000 2.389 277 D HA 0.213 4.855 4.640 0.003 0.000 0.247 277 D C -1.013 175.313 176.300 0.045 0.000 1.128 277 D CA -1.885 52.160 54.000 0.075 0.000 0.884 277 D CB 1.778 42.666 40.800 0.147 0.000 1.194 277 D HN 0.046 nan 8.370 nan 0.000 0.441 278 P HA -0.085 nan 4.420 nan 0.000 0.226 278 P C 0.189 177.517 177.300 0.047 0.000 1.153 278 P CA 0.790 63.918 63.100 0.047 0.000 0.777 278 P CB 0.314 32.035 31.700 0.035 0.000 0.794 279 D N -1.432 118.997 120.400 0.048 0.000 2.427 279 D HA 0.001 4.643 4.640 0.003 0.000 0.224 279 D C 0.186 176.514 176.300 0.046 0.000 1.157 279 D CA -0.918 53.108 54.000 0.044 0.000 0.828 279 D CB -1.566 39.256 40.800 0.038 0.000 0.974 279 D HN -0.054 nan 8.370 nan 0.000 0.498 280 N N 2.185 120.914 118.700 0.050 0.000 2.223 280 N HA -0.030 4.712 4.740 0.003 0.000 0.271 280 N C -2.357 173.185 175.510 0.053 0.000 1.315 280 N CA -0.574 52.505 53.050 0.048 0.000 0.835 280 N CB 0.396 38.903 38.487 0.032 0.000 1.066 280 N HN -0.026 nan 8.380 nan 0.000 0.486 281 P HA 0.032 nan 4.420 nan 0.000 0.266 281 P C -0.525 176.797 177.300 0.038 0.000 1.215 281 P CA -0.123 62.990 63.100 0.023 0.000 0.763 281 P CB 0.283 31.977 31.700 -0.009 0.000 0.806 282 T N 1.599 116.179 114.554 0.045 0.000 2.898 282 T HA 0.482 4.834 4.350 0.003 0.000 0.301 282 T C 0.268 174.986 174.700 0.029 0.000 1.049 282 T CA -0.475 61.662 62.100 0.063 0.000 1.095 282 T CB 0.331 69.243 68.868 0.072 0.000 0.976 282 T HN 0.165 nan 8.240 nan 0.000 0.539 283 I N 1.398 121.996 120.570 0.047 0.000 2.466 283 I HA 0.318 4.489 4.170 0.003 0.000 0.289 283 I C -0.152 175.992 176.117 0.044 0.000 1.026 283 I CA -0.784 60.502 61.300 -0.024 0.000 1.078 283 I CB 2.338 40.310 38.000 -0.047 0.000 1.249 283 I HN 0.652 nan 8.210 nan 0.000 0.429 284 T N 4.513 119.058 114.554 -0.015 0.000 2.770 284 T HA 0.407 4.759 4.350 0.003 0.000 0.283 284 T C -1.024 173.702 174.700 0.044 0.000 0.988 284 T CA -0.373 61.786 62.100 0.097 0.000 0.957 284 T CB 0.556 69.480 68.868 0.093 0.000 0.930 284 T HN 0.270 nan 8.240 nan 0.000 0.443 285 W N 2.462 123.797 121.300 0.058 0.000 2.512 285 W HA 0.444 5.105 4.660 0.003 0.000 0.335 285 W C 0.728 177.295 176.519 0.080 0.000 1.088 285 W CA -0.881 56.501 57.345 0.062 0.000 1.236 285 W CB 0.601 30.073 29.460 0.019 0.000 1.307 285 W HN 0.464 nan 8.180 nan 0.000 0.567 286 N N 1.389 120.291 118.700 0.336 0.000 2.520 286 N HA -0.017 4.725 4.740 0.003 0.000 0.273 286 N C 0.796 176.357 175.510 0.086 0.000 1.155 286 N CA 0.029 53.225 53.050 0.243 0.000 0.967 286 N CB 1.780 40.470 38.487 0.338 0.000 1.092 286 N HN 0.504 nan 8.380 nan 0.000 0.457 287 V N 4.478 124.329 119.914 -0.105 0.000 2.720 287 V HA -0.167 3.954 4.120 0.003 0.000 0.256 287 V C 1.447 177.190 176.094 -0.585 0.000 1.082 287 V CA 1.628 63.661 62.300 -0.445 0.000 1.101 287 V CB -0.794 30.478 31.823 -0.919 0.000 0.693 287 V HN 0.677 nan 8.190 nan 0.000 0.479 288 H N -0.922 117.994 119.070 -0.256 0.000 2.539 288 H HA 0.169 4.726 4.556 0.003 0.000 0.267 288 H C 0.480 175.337 175.328 -0.786 0.000 0.982 288 H CA 0.336 56.123 56.048 -0.434 0.000 1.146 288 H CB -0.016 29.533 29.762 -0.356 0.000 1.382 288 H HN 0.450 nan 8.280 nan 0.000 0.577 289 D N 1.275 121.284 120.400 -0.652 0.000 2.325 289 D HA -0.070 4.571 4.640 0.003 0.000 0.251 289 D C 1.002 177.049 176.300 -0.423 0.000 1.196 289 D CA -0.128 53.330 54.000 -0.903 0.000 0.866 289 D CB 0.540 41.270 40.800 -0.116 0.000 1.101 289 D HN 0.045 nan 8.370 nan 0.000 0.476 290 N N 2.845 121.314 118.700 -0.384 0.000 2.571 290 N HA -0.088 4.654 4.740 0.003 0.000 0.189 290 N C 0.804 176.270 175.510 -0.074 0.000 1.154 290 N CA 0.784 53.746 53.050 -0.146 0.000 0.907 290 N CB 0.213 38.698 38.487 -0.003 0.000 0.977 290 N HN 0.480 nan 8.380 nan 0.000 0.449 291 Q N -0.721 119.062 119.800 -0.029 0.000 2.247 291 Q HA 0.094 4.435 4.340 0.003 0.000 0.204 291 Q C 1.472 177.478 176.000 0.009 0.000 0.872 291 Q CA -0.211 55.626 55.803 0.056 0.000 0.951 291 Q CB 0.426 29.199 28.738 0.058 0.000 1.099 291 Q HN 0.481 nan 8.270 nan 0.000 0.501 292 R N 0.373 120.752 120.500 -0.202 0.000 2.115 292 R HA -0.011 4.330 4.340 0.003 0.000 0.226 292 R C 1.638 177.517 176.300 -0.701 0.000 1.100 292 R CA 0.887 56.541 56.100 -0.743 0.000 0.980 292 R CB 0.079 30.124 30.300 -0.425 0.000 0.875 292 R HN 0.072 nan 8.270 nan 0.000 0.445 293 R N -0.018 120.257 120.500 -0.374 0.000 2.102 293 R HA 0.098 4.440 4.340 0.003 0.000 0.208 293 R C -0.188 175.993 176.300 -0.199 0.000 1.131 293 R CA 0.685 56.590 56.100 -0.325 0.000 1.054 293 R CB 0.203 30.306 30.300 -0.329 0.000 0.954 293 R HN 0.161 nan 8.270 nan 0.000 0.465 294 D N -0.243 120.071 120.400 -0.144 0.000 2.425 294 D HA 0.026 4.668 4.640 0.003 0.000 0.240 294 D C 0.307 176.602 176.300 -0.008 0.000 1.080 294 D CA -0.433 53.525 54.000 -0.071 0.000 0.836 294 D CB 0.726 41.498 40.800 -0.047 0.000 1.125 294 D HN 0.170 nan 8.370 nan 0.000 0.525 295 W N 4.562 125.702 121.300 -0.268 0.000 2.421 295 W HA -0.121 4.540 4.660 0.003 0.000 0.270 295 W C -0.010 176.568 176.519 0.099 0.000 1.233 295 W CA 0.214 57.492 57.345 -0.112 0.000 1.226 295 W CB 0.133 29.514 29.460 -0.132 0.000 1.121 295 W HN 0.619 nan 8.180 nan 0.000 0.579 296 W N 0.173 121.525 121.300 0.087 0.000 3.256 296 W HA 0.278 4.939 4.660 0.002 0.000 0.269 296 W C 1.822 178.310 176.519 -0.051 0.000 1.310 296 W CA 0.692 58.018 57.345 -0.033 0.000 1.673 296 W CB -1.314 28.159 29.460 0.022 0.000 1.115 296 W HN 0.202 nan 8.180 nan 0.000 0.686 297 G N 0.971 109.846 108.800 0.125 0.000 2.141 297 G HA2 -0.285 3.677 3.960 0.003 0.000 0.242 297 G HA3 -0.285 3.677 3.960 0.003 0.000 0.242 297 G C 0.267 175.178 174.900 0.018 0.000 0.982 297 G CA -0.222 44.911 45.100 0.054 0.000 0.662 297 G HN 0.132 nan 8.290 nan 0.000 0.527 298 N N 1.955 120.688 118.700 0.055 0.000 2.492 298 N HA 0.382 5.124 4.740 0.003 0.000 0.260 298 N C -1.885 173.592 175.510 -0.055 0.000 1.215 298 N CA -0.771 52.287 53.050 0.013 0.000 0.923 298 N CB 0.924 39.452 38.487 0.068 0.000 1.092 298 N HN 0.251 nan 8.380 nan 0.000 0.448 299 P HA 0.073 nan 4.420 nan 0.000 0.271 299 P C -0.543 176.707 177.300 -0.084 0.000 1.218 299 P CA -0.254 62.787 63.100 -0.098 0.000 0.780 299 P CB 0.710 32.351 31.700 -0.098 0.000 0.901 300 V N 3.973 123.833 119.914 -0.090 0.000 2.368 300 V HA 0.041 4.162 4.120 0.003 0.000 0.266 300 V C 1.048 177.124 176.094 -0.031 0.000 1.045 300 V CA -0.696 61.508 62.300 -0.159 0.000 0.899 300 V CB 1.118 32.768 31.823 -0.289 0.000 1.006 300 V HN 0.411 nan 8.190 nan 0.000 0.470 301 V N 8.946 128.846 119.914 -0.023 0.000 2.788 301 V HA 0.092 4.213 4.120 0.003 0.000 0.307 301 V C -0.892 175.276 176.094 0.123 0.000 1.069 301 V CA -0.498 61.834 62.300 0.053 0.000 1.173 301 V CB 1.567 33.422 31.823 0.053 0.000 0.925 301 V HN 0.763 nan 8.190 nan 0.000 0.492 302 P HA -0.137 nan 4.420 nan 0.000 0.218 302 P C 1.881 179.305 177.300 0.207 0.000 1.148 302 P CA 1.866 65.107 63.100 0.236 0.000 0.822 302 P CB -0.021 31.771 31.700 0.154 0.000 0.784 303 S N -2.154 113.623 115.700 0.129 0.000 2.400 303 S HA -0.223 4.249 4.470 0.003 0.000 0.232 303 S C 1.939 176.579 174.600 0.067 0.000 1.025 303 S CA 0.758 59.006 58.200 0.081 0.000 0.993 303 S CB -1.744 61.486 63.200 0.050 0.000 0.808 303 S HN 0.230 nan 8.310 nan 0.000 0.478 304 W N 1.109 122.347 121.300 -0.104 0.000 2.374 304 W HA -0.010 4.652 4.660 0.002 0.000 0.288 304 W C 1.585 178.057 176.519 -0.078 0.000 1.218 304 W CA 1.183 58.417 57.345 -0.186 0.000 1.245 304 W CB -0.264 28.965 29.460 -0.386 0.000 1.126 304 W HN 0.333 nan 8.180 nan 0.000 0.545 305 Y N -0.816 119.650 120.300 0.276 0.000 2.365 305 Y HA -0.071 4.481 4.550 0.003 0.000 0.293 305 Y C 2.840 178.768 175.900 0.046 0.000 1.119 305 Y CA 1.909 60.107 58.100 0.163 0.000 1.203 305 Y CB -1.071 37.491 38.460 0.171 0.000 1.026 305 Y HN -0.010 nan 8.280 nan 0.000 0.549 306 T N -3.230 111.429 114.554 0.174 0.000 3.040 306 T HA 0.082 4.434 4.350 0.003 0.000 0.252 306 T C 0.462 175.161 174.700 -0.002 0.000 1.064 306 T CA 0.121 62.272 62.100 0.084 0.000 1.110 306 T CB 0.033 68.949 68.868 0.080 0.000 0.921 306 T HN -0.112 nan 8.240 nan 0.000 0.480 307 E N 1.672 121.835 120.200 -0.063 0.000 2.216 307 E HA 0.767 5.118 4.350 0.003 0.000 0.279 307 E C -0.490 175.969 176.600 -0.234 0.000 0.997 307 E CA -0.464 55.863 56.400 -0.122 0.000 0.817 307 E CB 1.731 31.364 29.700 -0.112 0.000 1.096 307 E HN 0.575 nan 8.360 nan 0.000 0.393 308 A N 1.599 124.315 122.820 -0.174 0.000 2.586 308 A HA 0.536 4.858 4.320 0.003 0.000 0.290 308 A C -0.793 176.740 177.584 -0.084 0.000 1.086 308 A CA -0.719 51.205 52.037 -0.188 0.000 0.665 308 A CB 1.155 20.064 19.000 -0.151 0.000 1.279 308 A HN 0.400 nan 8.150 nan 0.000 0.423 309 S N 0.790 116.473 115.700 -0.027 0.000 2.562 309 S HA 0.366 4.837 4.470 0.003 0.000 0.275 309 S C 0.087 174.693 174.600 0.010 0.000 1.281 309 S CA -0.474 57.754 58.200 0.046 0.000 1.045 309 S CB 0.686 64.009 63.200 0.206 0.000 0.962 309 S HN 0.551 nan 8.310 nan 0.000 0.503 310 K N 1.300 121.700 120.400 0.000 0.000 2.380 310 K HA 0.250 4.572 4.320 0.003 0.000 0.267 310 K C 0.063 176.636 176.600 -0.044 0.000 0.990 310 K CA -0.302 55.963 56.287 -0.037 0.000 0.946 310 K CB 0.245 32.723 32.500 -0.035 0.000 0.937 310 K HN 0.453 nan 8.250 nan 0.000 0.491 311 V N 0.157 120.006 119.914 -0.107 0.000 2.815 311 V HA 0.566 4.687 4.120 0.003 0.000 0.314 311 V C -0.614 175.406 176.094 -0.125 0.000 1.064 311 V CA -1.117 61.107 62.300 -0.127 0.000 0.952 311 V CB 1.258 32.954 31.823 -0.212 0.000 1.020 311 V HN 0.558 nan 8.190 nan 0.000 0.439 312 L N 2.647 123.807 121.223 -0.106 0.000 2.352 312 L HA 0.611 4.952 4.340 0.003 0.000 0.269 312 L C -0.063 176.747 176.870 -0.100 0.000 1.034 312 L CA -0.788 53.998 54.840 -0.091 0.000 0.806 312 L CB 1.695 43.713 42.059 -0.069 0.000 1.244 312 L HN 0.983 nan 8.230 nan 0.000 0.447 313 D N 0.630 120.980 120.400 -0.084 0.000 2.478 313 D HA 0.125 4.767 4.640 0.003 0.000 0.269 313 D C 0.749 177.015 176.300 -0.057 0.000 1.232 313 D CA -0.588 53.366 54.000 -0.075 0.000 1.059 313 D CB 0.706 41.466 40.800 -0.065 0.000 1.104 313 D HN 0.113 nan 8.370 nan 0.000 0.566 314 L N -0.116 121.081 121.223 -0.042 0.000 2.362 314 L HA -0.018 4.323 4.340 0.003 0.000 0.219 314 L C 1.247 178.124 176.870 0.010 0.000 1.134 314 L CA 1.324 56.151 54.840 -0.021 0.000 0.807 314 L CB -1.106 40.956 42.059 0.004 0.000 0.927 314 L HN 0.430 nan 8.230 nan 0.000 0.447 315 D N -0.704 119.697 120.400 0.002 0.000 2.340 315 D HA 0.113 4.754 4.640 0.003 0.000 0.220 315 D C 1.667 177.968 176.300 0.002 0.000 1.039 315 D CA 0.941 54.947 54.000 0.009 0.000 0.866 315 D CB 0.413 41.214 40.800 0.002 0.000 0.913 315 D HN 0.342 nan 8.370 nan 0.000 0.523 316 G N 1.121 109.913 108.800 -0.012 0.000 2.141 316 G HA2 -0.241 3.721 3.960 0.003 0.000 0.242 316 G HA3 -0.241 3.721 3.960 0.003 0.000 0.242 316 G C 0.136 175.022 174.900 -0.024 0.000 0.982 316 G CA -0.396 44.693 45.100 -0.017 0.000 0.662 316 G HN 0.189 nan 8.290 nan 0.000 0.527 317 N N -0.068 118.614 118.700 -0.030 0.000 2.509 317 N HA 0.462 5.204 4.740 0.003 0.000 0.287 317 N C 0.561 176.041 175.510 -0.050 0.000 1.121 317 N CA -0.362 52.667 53.050 -0.035 0.000 0.977 317 N CB 1.767 40.234 38.487 -0.032 0.000 1.167 317 N HN 0.062 nan 8.380 nan 0.000 0.476 318 V N 2.317 122.201 119.914 -0.051 0.000 2.585 318 V HA -0.046 4.076 4.120 0.003 0.000 0.296 318 V C 0.822 176.867 176.094 -0.081 0.000 1.035 318 V CA -0.075 62.187 62.300 -0.065 0.000 1.084 318 V CB 0.275 32.064 31.823 -0.056 0.000 0.953 318 V HN 0.439 nan 8.190 nan 0.000 0.483 319 Q N 4.164 123.898 119.800 -0.110 0.000 2.313 319 Q HA 0.100 4.442 4.340 0.003 0.000 0.266 319 Q C 0.479 176.406 176.000 -0.123 0.000 0.989 319 Q CA -0.148 55.576 55.803 -0.132 0.000 0.890 319 Q CB 0.856 29.474 28.738 -0.199 0.000 1.200 319 Q HN 0.855 nan 8.270 nan 0.000 0.396 320 E N 2.732 122.870 120.200 -0.104 0.000 2.415 320 E HA 0.066 4.417 4.350 0.003 0.000 0.262 320 E C -0.359 176.177 176.600 -0.107 0.000 1.038 320 E CA 0.134 56.480 56.400 -0.090 0.000 0.921 320 E CB 0.699 30.355 29.700 -0.072 0.000 0.950 320 E HN 0.393 nan 8.360 nan 0.000 0.438 321 I N 1.783 122.300 120.570 -0.089 0.000 2.460 321 I HA 0.224 4.396 4.170 0.003 0.000 0.298 321 I C -0.286 175.789 176.117 -0.070 0.000 0.989 321 I CA -1.116 60.130 61.300 -0.090 0.000 1.173 321 I CB 1.178 39.132 38.000 -0.077 0.000 1.338 321 I HN 0.396 nan 8.210 nan 0.000 0.456 322 I N 5.099 125.628 120.570 -0.068 0.000 2.377 322 I HA 0.232 4.404 4.170 0.003 0.000 0.293 322 I C 0.209 176.304 176.117 -0.037 0.000 0.987 322 I CA -0.363 60.906 61.300 -0.051 0.000 1.185 322 I CB 1.423 39.391 38.000 -0.053 0.000 1.341 322 I HN 0.495 nan 8.210 nan 0.000 0.455 323 E N 5.838 126.020 120.200 -0.029 0.000 2.338 323 E HA 0.170 4.521 4.350 0.003 0.000 0.272 323 E C 0.012 176.602 176.600 -0.017 0.000 1.029 323 E CA -0.736 55.652 56.400 -0.019 0.000 0.872 323 E CB 0.782 30.473 29.700 -0.015 0.000 1.015 323 E HN 0.436 nan 8.360 nan 0.000 0.417 324 R N 2.561 123.055 120.500 -0.011 0.000 2.489 324 R HA -0.004 4.338 4.340 0.003 0.000 0.287 324 R C 0.708 177.000 176.300 -0.012 0.000 1.053 324 R CA 0.843 56.936 56.100 -0.012 0.000 1.036 324 R CB 0.440 30.737 30.300 -0.005 0.000 0.966 324 R HN 0.688 nan 8.270 nan 0.000 0.432 325 T N -0.710 113.832 114.554 -0.019 0.000 3.015 325 T HA 0.086 4.437 4.350 0.003 0.000 0.250 325 T C 0.290 174.977 174.700 -0.020 0.000 1.057 325 T CA -0.339 61.752 62.100 -0.015 0.000 1.066 325 T CB 0.195 69.053 68.868 -0.016 0.000 0.959 325 T HN 0.465 nan 8.240 nan 0.000 0.488 326 D N 2.815 123.192 120.400 -0.039 0.000 2.362 326 D HA 0.185 4.826 4.640 0.003 0.000 0.238 326 D C -0.040 176.232 176.300 -0.047 0.000 1.212 326 D CA -0.047 53.913 54.000 -0.067 0.000 0.902 326 D CB 0.281 41.006 40.800 -0.125 0.000 1.180 326 D HN 0.234 nan 8.370 nan 0.000 0.445 327 D N -0.309 120.062 120.400 -0.048 0.000 2.478 327 D HA -0.012 4.630 4.640 0.003 0.000 0.234 327 D C 0.157 176.534 176.300 0.128 0.000 1.154 327 D CA 0.423 54.454 54.000 0.052 0.000 0.874 327 D CB 0.385 41.267 40.800 0.136 0.000 1.198 327 D HN 0.061 nan 8.370 nan 0.000 0.455 328 S N 0.764 116.547 115.700 0.137 0.000 2.475 328 S HA 0.065 4.537 4.470 0.003 0.000 0.281 328 S C 1.044 175.676 174.600 0.054 0.000 1.198 328 S CA -0.653 57.605 58.200 0.096 0.000 1.063 328 S CB 1.208 64.417 63.200 0.014 0.000 0.972 328 S HN 0.456 nan 8.310 nan 0.000 0.486 329 E N 4.016 124.208 120.200 -0.013 0.000 2.077 329 E HA -0.149 4.203 4.350 0.003 0.000 0.193 329 E C 1.814 178.072 176.600 -0.570 0.000 0.989 329 E CA 1.216 57.383 56.400 -0.388 0.000 0.800 329 E CB -0.161 29.340 29.700 -0.331 0.000 0.746 329 E HN 0.855 nan 8.360 nan 0.000 0.452 330 L N 0.993 121.784 121.223 -0.720 0.000 1.990 330 L HA -0.249 4.093 4.340 0.003 0.000 0.213 330 L C 2.324 179.043 176.870 -0.252 0.000 1.072 330 L CA 1.786 56.262 54.840 -0.607 0.000 0.755 330 L CB -0.260 41.575 42.059 -0.373 0.000 0.889 330 L HN 0.166 nan 8.230 nan 0.000 0.432 331 E N -0.220 119.892 120.200 -0.147 0.000 2.077 331 E HA -0.190 4.161 4.350 0.003 0.000 0.193 331 E C 2.148 178.728 176.600 -0.034 0.000 0.989 331 E CA 1.814 58.184 56.400 -0.049 0.000 0.800 331 E CB -0.487 29.212 29.700 -0.002 0.000 0.746 331 E HN 0.663 nan 8.360 nan 0.000 0.452 332 V N -0.558 119.309 119.914 -0.078 0.000 3.217 332 V HA -0.027 4.095 4.120 0.003 0.000 0.264 332 V C 1.953 177.980 176.094 -0.112 0.000 1.135 332 V CA 1.795 64.069 62.300 -0.044 0.000 1.142 332 V CB -0.618 31.167 31.823 -0.063 0.000 0.754 332 V HN 0.256 nan 8.190 nan 0.000 0.484 333 T N -0.680 113.767 114.554 -0.178 0.000 3.056 333 T HA 0.273 4.625 4.350 0.003 0.000 0.243 333 T C 1.509 176.181 174.700 -0.047 0.000 0.995 333 T CA 0.975 62.978 62.100 -0.161 0.000 1.091 333 T CB -0.017 68.707 68.868 -0.240 0.000 0.990 333 T HN 0.663 nan 8.240 nan 0.000 0.464 334 I N -0.799 119.747 120.570 -0.040 0.000 4.338 334 I HA 0.604 4.775 4.170 0.003 0.000 0.329 334 I C 0.946 177.085 176.117 0.036 0.000 1.378 334 I CA -0.964 60.346 61.300 0.017 0.000 1.170 334 I CB 0.182 38.201 38.000 0.031 0.000 1.206 334 I HN 0.218 nan 8.210 nan 0.000 0.432 335 G N 0.827 109.642 108.800 0.026 0.000 2.621 335 G HA2 0.458 4.420 3.960 0.003 0.000 0.271 335 G HA3 0.458 4.420 3.960 0.003 0.000 0.271 335 G C 0.974 175.918 174.900 0.074 0.000 1.236 335 G CA 0.078 45.203 45.100 0.043 0.000 0.958 335 G HN 0.257 nan 8.290 nan 0.000 0.512 336 A N -0.836 122.027 122.820 0.071 0.000 1.972 336 A HA 0.007 4.329 4.320 0.003 0.000 0.219 336 A C 1.518 179.165 177.584 0.105 0.000 1.169 336 A CA 1.866 53.952 52.037 0.082 0.000 0.635 336 A CB -0.082 18.957 19.000 0.065 0.000 0.810 336 A HN 0.419 nan 8.150 nan 0.000 0.446 337 D N -0.690 119.777 120.400 0.111 0.000 2.424 337 D HA 0.280 4.922 4.640 0.003 0.000 0.220 337 D C 0.680 177.102 176.300 0.204 0.000 1.150 337 D CA 0.451 54.537 54.000 0.144 0.000 0.831 337 D CB 0.189 41.061 40.800 0.120 0.000 0.981 337 D HN 0.355 nan 8.370 nan 0.000 0.500 338 G N 0.450 109.362 108.800 0.187 0.000 2.502 338 G HA2 0.571 4.533 3.960 0.003 0.000 0.305 338 G HA3 0.571 4.533 3.960 0.003 0.000 0.305 338 G C -0.565 174.517 174.900 0.302 0.000 1.190 338 G CA -0.562 44.648 45.100 0.183 0.000 0.933 338 G HN 0.103 nan 8.290 nan 0.000 0.503 339 F N -0.912 119.107 119.950 0.115 0.000 2.693 339 F HA 0.780 5.309 4.527 0.003 0.000 0.309 339 F C -0.495 175.368 175.800 0.105 0.000 1.129 339 F CA -1.051 56.959 58.000 0.017 0.000 0.948 339 F CB 1.531 40.469 39.000 -0.104 0.000 1.315 339 F HN 0.816 nan 8.300 nan 0.000 0.447 340 S N 1.341 117.134 115.700 0.154 0.000 2.607 340 S HA 0.895 5.367 4.470 0.003 0.000 0.273 340 S C -1.395 173.342 174.600 0.229 0.000 1.148 340 S CA -0.737 57.508 58.200 0.075 0.000 0.833 340 S CB 2.017 65.217 63.200 0.001 0.000 1.130 340 S HN 1.430 nan 8.310 nan 0.000 0.470 341 F N -1.293 118.772 119.950 0.193 0.000 2.603 341 F HA 0.806 5.335 4.527 0.003 0.000 0.317 341 F C 0.756 176.630 175.800 0.123 0.000 1.066 341 F CA -0.962 57.112 58.000 0.124 0.000 0.941 341 F CB 1.197 40.282 39.000 0.141 0.000 1.291 341 F HN 0.492 nan 8.300 nan 0.000 0.472 342 T N -0.285 114.480 114.554 0.352 0.000 2.953 342 T HA 0.216 4.567 4.350 0.003 0.000 0.247 342 T C 0.454 175.387 174.700 0.388 0.000 1.029 342 T CA 0.602 62.860 62.100 0.264 0.000 1.144 342 T CB -0.107 68.849 68.868 0.146 0.000 0.870 342 T HN 0.451 nan 8.240 nan 0.000 0.446 343 R N 1.148 121.843 120.500 0.326 0.000 2.437 343 R HA 0.675 5.016 4.340 0.003 0.000 0.310 343 R C -0.685 175.569 176.300 -0.078 0.000 0.955 343 R CA -0.568 55.635 56.100 0.171 0.000 0.851 343 R CB 1.449 31.785 30.300 0.059 0.000 1.161 343 R HN 0.250 nan 8.270 nan 0.000 0.446 344 A N 1.759 124.300 122.820 -0.465 0.000 2.566 344 A HA 0.359 4.681 4.320 0.003 0.000 0.245 344 A C 1.362 178.687 177.584 -0.432 0.000 1.056 344 A CA 1.119 52.556 52.037 -1.001 0.000 0.757 344 A CB -0.496 18.063 19.000 -0.734 0.000 0.979 344 A HN 1.020 nan 8.150 nan 0.000 0.508 345 G N 1.729 110.314 108.800 -0.358 0.000 2.176 345 G HA2 -0.205 3.757 3.960 0.003 0.000 0.253 345 G HA3 -0.205 3.757 3.960 0.003 0.000 0.253 345 G C -0.024 174.815 174.900 -0.100 0.000 0.979 345 G CA 0.468 45.464 45.100 -0.173 0.000 0.641 345 G HN 1.062 nan 8.290 nan 0.000 0.530 346 D N 0.162 120.514 120.400 -0.081 0.000 2.280 346 D HA 0.537 5.179 4.640 0.003 0.000 0.236 346 D C 1.297 177.595 176.300 -0.003 0.000 1.082 346 D CA -0.693 53.287 54.000 -0.032 0.000 0.834 346 D CB 0.938 41.727 40.800 -0.018 0.000 1.100 346 D HN -0.005 nan 8.370 nan 0.000 0.486 347 E N 1.938 122.136 120.200 -0.003 0.000 2.150 347 E HA -0.094 4.258 4.350 0.003 0.000 0.193 347 E C -0.210 176.382 176.600 -0.014 0.000 0.985 347 E CA 0.578 56.990 56.400 0.020 0.000 0.814 347 E CB -0.024 29.682 29.700 0.010 0.000 0.752 347 E HN 0.585 nan 8.360 nan 0.000 0.466 348 D N -0.725 119.660 120.400 -0.024 0.000 2.425 348 D HA 0.205 4.846 4.640 0.003 0.000 0.247 348 D C 0.831 177.091 176.300 -0.067 0.000 1.147 348 D CA 1.281 55.256 54.000 -0.041 0.000 0.879 348 D CB 0.425 41.213 40.800 -0.021 0.000 1.179 348 D HN 0.245 nan 8.370 nan 0.000 0.456 349 G N 2.079 110.794 108.800 -0.141 0.000 2.153 349 G HA2 -0.261 3.700 3.960 0.003 0.000 0.252 349 G HA3 -0.261 3.700 3.960 0.003 0.000 0.252 349 G C 0.332 174.973 174.900 -0.432 0.000 0.994 349 G CA 0.297 45.267 45.100 -0.216 0.000 0.698 349 G HN 0.510 nan 8.290 nan 0.000 0.521 350 S N -0.849 114.577 115.700 -0.456 0.000 2.651 350 S HA 0.790 5.262 4.470 0.003 0.000 0.291 350 S C -0.783 173.346 174.600 -0.785 0.000 1.141 350 S CA -0.399 57.540 58.200 -0.435 0.000 1.027 350 S CB 1.071 64.200 63.200 -0.119 0.000 1.043 350 S HN 0.326 nan 8.310 nan 0.000 0.530 351 Y N 1.209 121.458 120.300 -0.086 0.000 2.338 351 Y HA 0.408 4.959 4.550 0.003 0.000 0.333 351 Y C 0.165 175.966 175.900 -0.165 0.000 0.968 351 Y CA -0.741 57.331 58.100 -0.047 0.000 1.123 351 Y CB 1.134 39.596 38.460 0.004 0.000 1.165 351 Y HN 0.590 nan 8.280 nan 0.000 0.452 352 H N 1.561 120.777 119.070 0.244 0.000 2.547 352 H HA 0.378 4.936 4.556 0.003 0.000 0.342 352 H C 0.793 176.223 175.328 0.170 0.000 1.048 352 H CA -0.368 55.804 56.048 0.207 0.000 1.204 352 H CB 1.976 31.805 29.762 0.113 0.000 1.493 352 H HN 0.953 nan 8.280 nan 0.000 0.511 353 G N 2.585 111.541 108.800 0.259 0.000 2.225 353 G HA2 -0.287 3.674 3.960 0.003 0.000 0.267 353 G HA3 -0.287 3.674 3.960 0.003 0.000 0.267 353 G C 0.184 175.168 174.900 0.140 0.000 1.024 353 G CA 1.198 46.403 45.100 0.175 0.000 0.784 353 G HN 0.693 nan 8.290 nan 0.000 0.507 354 Q N 0.000 119.886 119.800 0.143 0.000 2.315 354 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 354 Q CA 0.000 55.873 55.803 0.116 0.000 1.022 354 Q CB 0.000 28.835 28.738 0.162 0.000 1.108 354 Q HN 0.000 nan 8.270 nan 0.000 0.481