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 2h63_1_D DATA FIRST_RESID 6 DATA SEQUENCE MRKFGVVVVG VGRAGSVRMR DLRNPHPSSA FLNLIGFVSR RELGSIDGVQ DATA SEQUENCE QISLEDALSS QEVEVAYICS ESSSHEDYIR QFLNAGKHVL VEYPMTLSLA DATA SEQUENCE AAQELWELAE QKGKVLHEEH VELLMEEFAF LKKEVVGKDL LKGSLLFTAG DATA SEQUENCE PLEEERFGFP AFSGISRLTW LVSLFGELSL VSATLEERXX XXYMKMTVCL DATA SEQUENCE ETEKKSPLSW IEEKGPGLKR NRYLSFHFKS GSLENVPNVG VNKNIFLKDQ DATA SEQUENCE NIFVQKLLGQ FSEKELAAEK KRILHCLGLA EEIQKYCCS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.240 176.300 -0.100 0.000 1.140 6 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 6 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 7 R N 3.176 123.615 120.500 -0.102 0.000 2.351 7 R HA 0.496 4.835 4.340 -0.001 0.000 0.321 7 R C -0.381 175.812 176.300 -0.179 0.000 1.182 7 R CA 0.162 56.184 56.100 -0.130 0.000 1.011 7 R CB -0.579 29.641 30.300 -0.133 0.000 1.048 7 R HN 0.584 nan 8.270 nan 0.000 0.490 8 K N 1.651 121.962 120.400 -0.148 0.000 2.138 8 K HA 0.503 4.822 4.320 -0.001 0.000 0.263 8 K C -0.924 175.612 176.600 -0.108 0.000 0.965 8 K CA -0.578 55.654 56.287 -0.091 0.000 0.868 8 K CB 1.548 34.039 32.500 -0.015 0.000 1.083 8 K HN 0.445 nan 8.250 nan 0.000 0.443 9 F N 0.877 120.883 119.950 0.094 0.000 2.456 9 F HA 0.180 4.707 4.527 -0.001 0.000 0.358 9 F C 1.450 177.289 175.800 0.066 0.000 1.095 9 F CA -0.127 57.927 58.000 0.090 0.000 1.216 9 F CB 0.716 39.782 39.000 0.110 0.000 1.125 9 F HN 0.554 nan 8.300 nan 0.000 0.549 10 G N 2.868 111.808 108.800 0.234 0.000 2.361 10 G HA2 0.440 4.399 3.960 -0.001 0.000 0.260 10 G HA3 0.440 4.399 3.960 -0.001 0.000 0.260 10 G C -0.878 174.083 174.900 0.101 0.000 1.261 10 G CA -0.354 44.824 45.100 0.130 0.000 0.897 10 G HN 0.497 nan 8.290 nan 0.000 0.499 11 V N 2.680 122.601 119.914 0.011 0.000 2.680 11 V HA 0.610 4.729 4.120 -0.001 0.000 0.309 11 V C -0.194 175.819 176.094 -0.136 0.000 1.052 11 V CA -0.946 61.286 62.300 -0.114 0.000 0.908 11 V CB 1.777 33.421 31.823 -0.297 0.000 1.001 11 V HN 0.559 nan 8.190 nan 0.000 0.431 12 V N 4.561 124.369 119.914 -0.176 0.000 2.656 12 V HA 0.608 4.727 4.120 -0.001 0.000 0.307 12 V C -0.693 175.281 176.094 -0.200 0.000 1.051 12 V CA -0.392 61.825 62.300 -0.138 0.000 0.893 12 V CB 2.374 34.154 31.823 -0.072 0.000 0.999 12 V HN 0.661 nan 8.190 nan 0.000 0.426 13 V N 7.130 126.982 119.914 -0.103 0.000 2.370 13 V HA 0.408 4.527 4.120 -0.001 0.000 0.279 13 V C -0.144 175.930 176.094 -0.034 0.000 1.029 13 V CA -0.436 61.830 62.300 -0.058 0.000 0.870 13 V CB 1.686 33.505 31.823 -0.006 0.000 0.984 13 V HN 0.641 nan 8.190 nan 0.000 0.451 14 V N 4.254 124.093 119.914 -0.125 0.000 2.350 14 V HA 0.806 4.925 4.120 -0.001 0.000 0.276 14 V C 0.651 176.673 176.094 -0.121 0.000 1.028 14 V CA 0.189 62.379 62.300 -0.183 0.000 0.860 14 V CB 0.694 32.253 31.823 -0.439 0.000 0.990 14 V HN 1.240 nan 8.190 nan 0.000 0.453 15 G N 3.779 112.561 108.800 -0.030 0.000 3.269 15 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.668 15 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.668 15 G C -0.713 174.191 174.900 0.008 0.000 1.100 15 G CA -0.505 44.603 45.100 0.013 0.000 0.940 15 G HN 0.875 nan 8.290 nan 0.000 0.438 16 V N 3.312 123.231 119.914 0.008 0.000 2.125 16 V HA 0.637 4.756 4.120 -0.001 0.000 0.263 16 V C 1.405 177.470 176.094 -0.049 0.000 1.365 16 V CA 0.568 62.828 62.300 -0.066 0.000 1.276 16 V CB 0.077 31.799 31.823 -0.169 0.000 1.350 16 V HN 1.157 nan 8.190 nan 0.000 0.487 17 G N 1.726 110.509 108.800 -0.028 0.000 2.782 17 G HA2 0.342 4.301 3.960 -0.001 0.000 0.201 17 G HA3 0.342 4.301 3.960 -0.001 0.000 0.201 17 G C 0.784 175.659 174.900 -0.042 0.000 1.374 17 G CA -0.577 44.517 45.100 -0.010 0.000 1.039 17 G HN 0.358 nan 8.290 nan 0.000 0.576 18 R N -0.542 119.944 120.500 -0.025 0.000 2.082 18 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 18 R C 2.947 179.161 176.300 -0.143 0.000 1.136 18 R CA 1.689 57.750 56.100 -0.064 0.000 0.935 18 R CB -0.705 29.577 30.300 -0.030 0.000 0.842 18 R HN 0.440 nan 8.270 nan 0.000 0.430 19 A N 0.760 123.509 122.820 -0.119 0.000 1.892 19 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 19 A C 2.440 179.891 177.584 -0.221 0.000 1.188 19 A CA 2.006 53.912 52.037 -0.220 0.000 0.631 19 A CB -1.383 17.590 19.000 -0.046 0.000 0.822 19 A HN 0.524 nan 8.150 nan 0.000 0.447 20 G N -0.999 107.733 108.800 -0.113 0.000 2.422 20 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.218 20 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.218 20 G C 1.794 176.623 174.900 -0.119 0.000 1.146 20 G CA 1.327 46.374 45.100 -0.087 0.000 0.769 20 G HN 0.503 nan 8.290 nan 0.000 0.547 21 S N 0.087 115.701 115.700 -0.144 0.000 2.356 21 S HA -0.118 4.351 4.470 -0.001 0.000 0.223 21 S C 2.486 176.997 174.600 -0.147 0.000 1.032 21 S CA 1.175 59.288 58.200 -0.144 0.000 1.005 21 S CB -0.367 62.756 63.200 -0.130 0.000 0.867 21 S HN 0.173 nan 8.310 nan 0.000 0.449 22 V N 2.387 122.166 119.914 -0.225 0.000 2.332 22 V HA -0.169 3.951 4.120 -0.001 0.000 0.248 22 V C 2.626 178.628 176.094 -0.154 0.000 1.055 22 V CA 1.523 63.671 62.300 -0.253 0.000 1.038 22 V CB -0.623 30.880 31.823 -0.534 0.000 0.651 22 V HN 0.307 nan 8.190 nan 0.000 0.450 23 R N -0.527 119.893 120.500 -0.133 0.000 2.073 23 R HA -0.062 4.278 4.340 -0.001 0.000 0.234 23 R C 2.195 178.528 176.300 0.055 0.000 1.134 23 R CA 1.599 57.726 56.100 0.046 0.000 0.952 23 R CB -0.768 29.635 30.300 0.172 0.000 0.850 23 R HN 0.465 nan 8.270 nan 0.000 0.433 24 M N -0.267 119.326 119.600 -0.011 0.000 2.175 24 M HA -0.100 4.380 4.480 -0.001 0.000 0.264 24 M C 2.387 178.683 176.300 -0.006 0.000 1.063 24 M CA 1.269 56.554 55.300 -0.024 0.000 1.119 24 M CB -0.283 32.270 32.600 -0.078 0.000 1.377 24 M HN 0.064 nan 8.290 nan 0.000 0.415 25 R N 0.597 121.089 120.500 -0.014 0.000 2.081 25 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 25 R C 1.294 177.634 176.300 0.066 0.000 1.131 25 R CA 1.822 57.928 56.100 0.010 0.000 0.960 25 R CB -0.137 30.159 30.300 -0.007 0.000 0.856 25 R HN 0.291 nan 8.270 nan 0.000 0.436 26 D N 0.563 121.017 120.400 0.090 0.000 2.144 26 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 26 D C 1.985 178.400 176.300 0.193 0.000 0.978 26 D CA 0.839 54.941 54.000 0.169 0.000 0.833 26 D CB -0.107 40.783 40.800 0.151 0.000 0.961 26 D HN 0.243 nan 8.370 nan 0.000 0.470 27 L N 0.207 121.509 121.223 0.131 0.000 2.056 27 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 27 L C 2.459 179.372 176.870 0.072 0.000 1.078 27 L CA 1.097 55.999 54.840 0.103 0.000 0.749 27 L CB -0.135 41.949 42.059 0.041 0.000 0.901 27 L HN -0.071 nan 8.230 nan 0.000 0.433 28 R N -0.691 119.838 120.500 0.049 0.000 2.193 28 R HA 0.004 4.343 4.340 -0.001 0.000 0.213 28 R C 0.543 176.847 176.300 0.008 0.000 1.055 28 R CA 0.127 56.240 56.100 0.022 0.000 0.995 28 R CB -0.124 30.182 30.300 0.010 0.000 0.893 28 R HN 0.351 nan 8.270 nan 0.000 0.459 29 N N 1.461 120.176 118.700 0.025 0.000 2.513 29 N HA 0.142 4.881 4.740 -0.001 0.000 0.274 29 N C -2.495 172.899 175.510 -0.193 0.000 1.189 29 N CA -1.406 51.607 53.050 -0.062 0.000 0.975 29 N CB 1.036 39.526 38.487 0.006 0.000 1.157 29 N HN -0.068 nan 8.380 nan 0.000 0.465 30 P HA 0.289 nan 4.420 nan 0.000 0.287 30 P C -1.279 175.651 177.300 -0.617 0.000 1.307 30 P CA 0.255 63.166 63.100 -0.315 0.000 0.777 30 P CB 0.375 31.958 31.700 -0.196 0.000 0.883 31 H N 2.237 121.340 119.070 0.056 0.000 3.008 31 H HA 0.284 4.839 4.556 -0.001 0.000 0.354 31 H C -1.779 173.605 175.328 0.093 0.000 1.252 31 H CA -1.646 54.446 56.048 0.074 0.000 1.117 31 H CB 1.281 31.096 29.762 0.089 0.000 1.857 31 H HN 0.084 nan 8.280 nan 0.000 0.547 32 P HA -0.179 nan 4.420 nan 0.000 0.214 32 P C 1.206 178.704 177.300 0.330 0.000 1.163 32 P CA 1.708 64.950 63.100 0.237 0.000 0.883 32 P CB 0.178 32.000 31.700 0.202 0.000 0.788 33 S N -0.353 115.520 115.700 0.289 0.000 2.368 33 S HA -0.185 4.284 4.470 -0.001 0.000 0.226 33 S C 2.096 176.909 174.600 0.354 0.000 1.044 33 S CA 1.979 60.360 58.200 0.301 0.000 1.062 33 S CB -1.240 62.092 63.200 0.220 0.000 0.931 33 S HN 0.188 nan 8.310 nan 0.000 0.440 34 S N 1.603 117.474 115.700 0.285 0.000 2.399 34 S HA -0.001 4.468 4.470 -0.001 0.000 0.231 34 S C 2.209 176.905 174.600 0.160 0.000 1.022 34 S CA 0.799 59.134 58.200 0.224 0.000 0.983 34 S CB -0.531 62.788 63.200 0.199 0.000 0.803 34 S HN 0.619 nan 8.310 nan 0.000 0.480 35 A N 0.512 123.394 122.820 0.103 0.000 2.084 35 A HA -0.088 4.231 4.320 -0.001 0.000 0.221 35 A C 1.552 179.018 177.584 -0.197 0.000 1.161 35 A CA 1.323 53.305 52.037 -0.092 0.000 0.653 35 A CB -0.739 18.133 19.000 -0.213 0.000 0.802 35 A HN 0.540 nan 8.150 nan 0.000 0.457 36 F N -1.013 118.998 119.950 0.102 0.000 2.749 36 F HA 0.356 4.882 4.527 -0.001 0.000 0.300 36 F C 0.640 176.562 175.800 0.203 0.000 1.103 36 F CA -0.001 58.079 58.000 0.133 0.000 1.342 36 F CB 0.081 39.189 39.000 0.181 0.000 1.098 36 F HN -0.002 nan 8.300 nan 0.000 0.586 37 L N -0.465 120.939 121.223 0.303 0.000 2.304 37 L HA 0.481 4.821 4.340 -0.001 0.000 0.268 37 L C -0.579 176.367 176.870 0.125 0.000 1.010 37 L CA -1.104 53.884 54.840 0.247 0.000 0.813 37 L CB 1.451 43.644 42.059 0.223 0.000 1.315 37 L HN -0.171 nan 8.230 nan 0.000 0.445 38 N N 1.312 120.069 118.700 0.094 0.000 2.599 38 N HA 0.210 4.949 4.740 -0.001 0.000 0.283 38 N C -1.725 173.796 175.510 0.019 0.000 1.160 38 N CA -0.495 52.582 53.050 0.046 0.000 0.869 38 N CB 1.183 39.694 38.487 0.040 0.000 1.448 38 N HN 0.398 nan 8.380 nan 0.000 0.535 39 L N 5.258 126.480 121.223 -0.001 0.000 2.385 39 L HA 0.410 4.749 4.340 -0.001 0.000 0.281 39 L C 0.664 177.535 176.870 0.001 0.000 1.106 39 L CA 0.431 55.258 54.840 -0.023 0.000 0.856 39 L CB -0.160 41.887 42.059 -0.021 0.000 1.186 39 L HN 0.709 nan 8.230 nan 0.000 0.453 40 I N 3.697 124.266 120.570 -0.002 0.000 2.867 40 I HA 0.274 4.444 4.170 -0.001 0.000 0.265 40 I C 1.150 177.273 176.117 0.010 0.000 1.162 40 I CA 0.677 61.981 61.300 0.007 0.000 1.471 40 I CB -0.073 37.931 38.000 0.008 0.000 1.123 40 I HN 0.755 nan 8.210 nan 0.000 0.440 41 G N 0.747 109.558 108.800 0.017 0.000 2.342 41 G HA2 0.402 4.361 3.960 -0.001 0.000 0.297 41 G HA3 0.402 4.361 3.960 -0.001 0.000 0.297 41 G C -1.720 173.236 174.900 0.093 0.000 1.313 41 G CA -0.591 44.524 45.100 0.025 0.000 0.830 41 G HN 0.043 nan 8.290 nan 0.000 0.506 42 F N -1.339 118.589 119.950 -0.037 0.000 2.620 42 F HA 0.898 5.425 4.527 -0.001 0.000 0.320 42 F C -0.844 174.939 175.800 -0.028 0.000 1.069 42 F CA -1.674 56.298 58.000 -0.047 0.000 0.953 42 F CB 1.852 40.825 39.000 -0.046 0.000 1.322 42 F HN 0.425 nan 8.300 nan 0.000 0.479 43 V N 1.488 121.458 119.914 0.094 0.000 2.588 43 V HA 0.712 4.831 4.120 -0.001 0.000 0.304 43 V C -0.742 175.431 176.094 0.131 0.000 1.042 43 V CA -0.459 61.849 62.300 0.014 0.000 0.877 43 V CB 1.232 33.062 31.823 0.010 0.000 0.996 43 V HN 1.011 nan 8.190 nan 0.000 0.425 44 S N 3.032 118.807 115.700 0.124 0.000 2.540 44 S HA 0.580 5.049 4.470 -0.001 0.000 0.275 44 S C 0.470 175.135 174.600 0.110 0.000 1.123 44 S CA -0.689 57.605 58.200 0.157 0.000 0.907 44 S CB 2.055 65.409 63.200 0.257 0.000 1.081 44 S HN 0.659 nan 8.310 nan 0.000 0.476 45 R N 1.454 122.021 120.500 0.112 0.000 2.193 45 R HA 0.137 4.476 4.340 -0.001 0.000 0.229 45 R C 0.511 176.855 176.300 0.073 0.000 1.110 45 R CA 1.238 57.395 56.100 0.094 0.000 0.988 45 R CB -0.036 30.320 30.300 0.093 0.000 0.871 45 R HN 0.530 nan 8.270 nan 0.000 0.458 46 R N 0.195 120.744 120.500 0.082 0.000 2.643 46 R HA 0.230 4.570 4.340 -0.001 0.000 0.272 46 R C -0.414 175.937 176.300 0.084 0.000 0.995 46 R CA -0.737 55.407 56.100 0.073 0.000 1.032 46 R CB 0.807 31.149 30.300 0.070 0.000 1.126 46 R HN -0.105 nan 8.270 nan 0.000 0.505 47 E N 2.507 122.746 120.200 0.066 0.000 1.998 47 E HA 0.069 4.419 4.350 -0.001 0.000 0.257 47 E C 0.300 176.951 176.600 0.085 0.000 1.038 47 E CA 0.023 56.461 56.400 0.063 0.000 0.869 47 E CB 0.714 30.436 29.700 0.037 0.000 1.135 47 E HN 0.521 nan 8.360 nan 0.000 0.430 48 L N 0.543 121.854 121.223 0.147 0.000 2.354 48 L HA 0.115 4.454 4.340 -0.001 0.000 0.212 48 L C 1.638 178.612 176.870 0.173 0.000 1.091 48 L CA 0.730 55.672 54.840 0.170 0.000 0.828 48 L CB 0.028 42.222 42.059 0.225 0.000 0.973 48 L HN 0.719 nan 8.230 nan 0.000 0.461 49 G N -0.064 108.841 108.800 0.176 0.000 4.890 49 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.221 49 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.221 49 G C 0.187 175.204 174.900 0.196 0.000 1.472 49 G CA 0.069 45.243 45.100 0.123 0.000 0.962 49 G HN 0.334 nan 8.290 nan 0.000 0.671 50 S N -0.946 114.899 115.700 0.241 0.000 2.605 50 S HA 0.719 5.188 4.470 -0.001 0.000 0.279 50 S C 0.892 175.575 174.600 0.138 0.000 1.166 50 S CA 0.250 58.603 58.200 0.255 0.000 0.975 50 S CB 1.175 64.455 63.200 0.133 0.000 1.111 50 S HN 1.856 nan 8.310 nan 0.000 0.465 51 I N 0.891 121.499 120.570 0.063 0.000 2.244 51 I HA 0.260 4.429 4.170 -0.001 0.000 0.231 51 I C 0.794 176.886 176.117 -0.041 0.000 1.065 51 I CA 1.297 62.531 61.300 -0.110 0.000 1.358 51 I CB -0.591 37.208 38.000 -0.335 0.000 1.130 51 I HN 0.706 nan 8.210 nan 0.000 0.411 52 D N -0.189 120.196 120.400 -0.025 0.000 3.018 52 D HA 0.457 5.096 4.640 -0.001 0.000 0.331 52 D C 1.189 177.498 176.300 0.016 0.000 1.334 52 D CA 0.620 54.615 54.000 -0.009 0.000 0.900 52 D CB 0.012 40.800 40.800 -0.020 0.000 1.059 52 D HN 0.939 nan 8.370 nan 0.000 0.498 53 G N -0.065 108.754 108.800 0.033 0.000 2.189 53 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.267 53 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.267 53 G C 0.583 175.521 174.900 0.063 0.000 0.975 53 G CA 0.409 45.533 45.100 0.041 0.000 0.644 53 G HN 0.379 nan 8.290 nan 0.000 0.537 54 V N 2.059 122.028 119.914 0.091 0.000 2.530 54 V HA 0.369 4.488 4.120 -0.001 0.000 0.282 54 V C 0.676 176.932 176.094 0.270 0.000 1.048 54 V CA -0.413 61.981 62.300 0.155 0.000 0.997 54 V CB 1.535 33.457 31.823 0.165 0.000 0.987 54 V HN 0.400 nan 8.190 nan 0.000 0.477 55 Q N 2.935 122.830 119.800 0.158 0.000 2.259 55 Q HA 0.319 4.658 4.340 -0.001 0.000 0.246 55 Q C -0.199 175.622 176.000 -0.299 0.000 0.920 55 Q CA -0.392 55.430 55.803 0.031 0.000 0.895 55 Q CB 1.758 30.471 28.738 -0.041 0.000 1.220 55 Q HN 0.775 nan 8.270 nan 0.000 0.439 56 Q N 2.232 121.673 119.800 -0.597 0.000 2.352 56 Q HA 0.434 4.773 4.340 -0.001 0.000 0.260 56 Q C -0.669 175.012 176.000 -0.533 0.000 0.976 56 Q CA -0.036 55.071 55.803 -1.161 0.000 0.881 56 Q CB 0.615 28.908 28.738 -0.741 0.000 1.235 56 Q HN 0.681 nan 8.270 nan 0.000 0.419 57 I N -0.220 120.065 120.570 -0.476 0.000 2.894 57 I HA 0.487 4.656 4.170 -0.001 0.000 0.302 57 I C -0.940 175.085 176.117 -0.154 0.000 1.188 57 I CA -0.889 60.276 61.300 -0.226 0.000 1.014 57 I CB 2.278 40.188 38.000 -0.151 0.000 1.242 57 I HN 0.659 nan 8.210 nan 0.000 0.430 58 S N 4.805 120.454 115.700 -0.085 0.000 2.580 58 S HA 0.256 4.725 4.470 -0.001 0.000 0.274 58 S C 1.041 175.635 174.600 -0.010 0.000 1.329 58 S CA -0.458 57.717 58.200 -0.043 0.000 1.036 58 S CB 1.139 64.321 63.200 -0.031 0.000 0.919 58 S HN 0.821 nan 8.310 nan 0.000 0.515 59 L N 3.022 124.256 121.223 0.018 0.000 2.043 59 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 59 L C 3.116 179.974 176.870 -0.019 0.000 1.075 59 L CA 2.515 57.377 54.840 0.037 0.000 0.752 59 L CB -1.253 40.844 42.059 0.064 0.000 0.891 59 L HN 1.037 nan 8.230 nan 0.000 0.432 60 E N -0.063 120.124 120.200 -0.022 0.000 2.033 60 E HA -0.336 4.013 4.350 -0.001 0.000 0.199 60 E C 1.807 178.390 176.600 -0.027 0.000 1.011 60 E CA 2.178 58.558 56.400 -0.034 0.000 0.815 60 E CB -1.817 27.868 29.700 -0.025 0.000 0.755 60 E HN 0.736 nan 8.360 nan 0.000 0.451 61 D N -0.117 120.273 120.400 -0.016 0.000 2.219 61 D HA 0.293 4.933 4.640 -0.001 0.000 0.205 61 D C 2.301 178.607 176.300 0.011 0.000 0.970 61 D CA 2.218 56.213 54.000 -0.009 0.000 0.851 61 D CB -0.510 40.280 40.800 -0.017 0.000 0.943 61 D HN 0.735 nan 8.370 nan 0.000 0.488 62 A N 0.073 122.911 122.820 0.030 0.000 1.898 62 A HA 0.170 4.490 4.320 -0.001 0.000 0.216 62 A C 2.357 180.011 177.584 0.117 0.000 1.181 62 A CA 1.165 53.262 52.037 0.100 0.000 0.620 62 A CB -0.340 18.770 19.000 0.182 0.000 0.819 62 A HN 0.489 nan 8.150 nan 0.000 0.442 63 L N -0.539 120.685 121.223 0.002 0.000 2.156 63 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 63 L C 2.783 179.643 176.870 -0.016 0.000 1.095 63 L CA 1.131 55.928 54.840 -0.072 0.000 0.770 63 L CB -0.440 41.487 42.059 -0.220 0.000 0.914 63 L HN 0.289 nan 8.230 nan 0.000 0.439 64 S N -0.697 114.997 115.700 -0.011 0.000 2.359 64 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 64 S C 1.230 175.840 174.600 0.017 0.000 1.035 64 S CA 0.810 59.008 58.200 -0.002 0.000 1.018 64 S CB -0.232 62.966 63.200 -0.004 0.000 0.876 64 S HN 0.339 nan 8.310 nan 0.000 0.448 65 S N 1.732 117.451 115.700 0.031 0.000 2.515 65 S HA 0.046 4.516 4.470 -0.001 0.000 0.285 65 S C 1.275 175.902 174.600 0.045 0.000 1.265 65 S CA -0.289 57.932 58.200 0.035 0.000 1.079 65 S CB 0.706 63.930 63.200 0.040 0.000 0.877 65 S HN 0.389 nan 8.310 nan 0.000 0.493 66 Q N 3.520 123.342 119.800 0.036 0.000 2.112 66 Q HA -0.160 4.179 4.340 -0.001 0.000 0.206 66 Q C 2.862 178.893 176.000 0.052 0.000 0.987 66 Q CA 2.196 58.023 55.803 0.040 0.000 0.858 66 Q CB -1.404 27.351 28.738 0.029 0.000 0.905 66 Q HN 1.035 nan 8.270 nan 0.000 0.420 67 E N -0.158 120.068 120.200 0.044 0.000 2.153 67 E HA -0.046 4.303 4.350 -0.001 0.000 0.194 67 E C 1.134 177.774 176.600 0.067 0.000 0.988 67 E CA 1.255 57.683 56.400 0.046 0.000 0.811 67 E CB -0.391 29.328 29.700 0.031 0.000 0.746 67 E HN 0.407 nan 8.360 nan 0.000 0.466 68 V N 1.660 121.618 119.914 0.074 0.000 2.385 68 V HA 0.257 4.376 4.120 -0.001 0.000 0.269 68 V C 0.447 176.615 176.094 0.124 0.000 1.043 68 V CA 0.080 62.435 62.300 0.092 0.000 0.906 68 V CB 1.070 32.950 31.823 0.095 0.000 0.995 68 V HN 0.535 nan 8.190 nan 0.000 0.467 69 E N 3.153 123.447 120.200 0.157 0.000 2.514 69 E HA 0.255 4.604 4.350 -0.001 0.000 0.215 69 E C -0.428 176.310 176.600 0.229 0.000 0.946 69 E CA 0.156 56.680 56.400 0.207 0.000 1.038 69 E CB 1.630 31.520 29.700 0.318 0.000 1.069 69 E HN 0.491 nan 8.360 nan 0.000 0.503 70 V N 1.151 121.174 119.914 0.182 0.000 2.760 70 V HA 0.620 4.739 4.120 -0.001 0.000 0.309 70 V C -1.090 175.012 176.094 0.013 0.000 1.077 70 V CA -0.960 61.451 62.300 0.185 0.000 0.910 70 V CB 1.826 33.804 31.823 0.258 0.000 1.008 70 V HN 0.137 nan 8.190 nan 0.000 0.424 71 A N 3.908 126.685 122.820 -0.072 0.000 2.331 71 A HA 0.837 5.156 4.320 -0.001 0.000 0.320 71 A C -1.496 176.011 177.584 -0.129 0.000 1.138 71 A CA -0.416 51.405 52.037 -0.360 0.000 0.790 71 A CB 0.785 19.128 19.000 -1.095 0.000 1.206 71 A HN 0.643 nan 8.150 nan 0.000 0.470 72 Y N 3.040 123.123 120.300 -0.362 0.000 2.367 72 Y HA 0.340 4.889 4.550 -0.001 0.000 0.342 72 Y C 0.150 175.852 175.900 -0.330 0.000 0.979 72 Y CA -1.486 56.422 58.100 -0.320 0.000 1.161 72 Y CB 0.918 39.242 38.460 -0.227 0.000 1.155 72 Y HN 0.395 nan 8.280 nan 0.000 0.503 73 I N 4.134 124.577 120.570 -0.212 0.000 2.297 73 I HA 0.128 4.297 4.170 -0.001 0.000 0.291 73 I C 0.137 176.138 176.117 -0.194 0.000 1.033 73 I CA -0.183 60.979 61.300 -0.230 0.000 1.253 73 I CB 0.529 38.390 38.000 -0.232 0.000 1.396 73 I HN 0.644 nan 8.210 nan 0.000 0.476 74 C N 3.955 123.209 119.300 -0.077 0.000 2.849 74 C HA 0.182 4.641 4.460 -0.001 0.000 0.271 74 C C 1.411 176.454 174.990 0.089 0.000 1.519 74 C CA -0.483 58.537 59.018 0.003 0.000 1.783 74 C CB -1.224 26.508 27.740 -0.013 0.000 2.869 74 C HN 0.828 nan 8.230 nan 0.000 0.527 75 S N 0.707 116.509 115.700 0.170 0.000 2.655 75 S HA 0.504 4.973 4.470 -0.001 0.000 0.265 75 S C -0.351 174.275 174.600 0.043 0.000 1.240 75 S CA -0.354 57.939 58.200 0.155 0.000 0.986 75 S CB 0.497 63.878 63.200 0.301 0.000 0.985 75 S HN 0.461 nan 8.310 nan 0.000 0.562 76 E N 1.029 121.113 120.200 -0.193 0.000 2.437 76 E HA 0.186 4.536 4.350 -0.001 0.000 0.263 76 E C 0.915 177.112 176.600 -0.673 0.000 1.030 76 E CA 0.157 56.185 56.400 -0.620 0.000 0.934 76 E CB -0.150 29.107 29.700 -0.737 0.000 0.943 76 E HN 0.488 nan 8.360 nan 0.000 0.444 77 S N 1.801 116.996 115.700 -0.841 0.000 2.392 77 S HA -0.283 4.187 4.470 -0.001 0.000 0.232 77 S C 1.808 176.072 174.600 -0.560 0.000 1.041 77 S CA 1.590 59.258 58.200 -0.886 0.000 1.026 77 S CB -0.552 62.419 63.200 -0.381 0.000 0.845 77 S HN 0.723 nan 8.310 nan 0.000 0.465 78 S N 1.781 117.248 115.700 -0.387 0.000 2.442 78 S HA -0.099 4.371 4.470 -0.001 0.000 0.236 78 S C 1.681 176.167 174.600 -0.190 0.000 1.007 78 S CA 1.282 59.338 58.200 -0.240 0.000 0.965 78 S CB -0.492 62.593 63.200 -0.191 0.000 0.773 78 S HN 0.629 nan 8.310 nan 0.000 0.504 79 S N -0.469 115.119 115.700 -0.186 0.000 2.540 79 S HA 0.258 4.728 4.470 -0.001 0.000 0.218 79 S C 1.240 175.850 174.600 0.016 0.000 0.977 79 S CA -0.305 57.806 58.200 -0.148 0.000 0.918 79 S CB -0.767 62.344 63.200 -0.150 0.000 0.806 79 S HN 0.714 nan 8.310 nan 0.000 0.496 80 H N 1.820 120.885 119.070 -0.007 0.000 2.267 80 H HA -0.111 4.445 4.556 -0.001 0.000 0.297 80 H C 2.317 177.674 175.328 0.048 0.000 1.080 80 H CA 1.678 57.765 56.048 0.064 0.000 1.278 80 H CB -0.069 29.706 29.762 0.023 0.000 1.365 80 H HN 0.557 nan 8.280 nan 0.000 0.489 81 E N 0.686 120.964 120.200 0.131 0.000 2.097 81 E HA -0.257 4.092 4.350 -0.001 0.000 0.196 81 E C 1.931 178.550 176.600 0.032 0.000 1.000 81 E CA 1.581 58.017 56.400 0.061 0.000 0.804 81 E CB -0.006 29.703 29.700 0.016 0.000 0.740 81 E HN 0.352 nan 8.360 nan 0.000 0.454 82 D N -0.593 119.786 120.400 -0.035 0.000 2.087 82 D HA -0.215 4.425 4.640 -0.001 0.000 0.192 82 D C 1.744 178.040 176.300 -0.005 0.000 0.993 82 D CA 1.473 55.415 54.000 -0.096 0.000 0.828 82 D CB -0.412 40.235 40.800 -0.255 0.000 0.968 82 D HN 0.269 nan 8.370 nan 0.000 0.448 83 Y N 0.761 121.128 120.300 0.111 0.000 2.145 83 Y HA -0.062 4.487 4.550 -0.001 0.000 0.286 83 Y C 2.571 178.633 175.900 0.271 0.000 1.145 83 Y CA 0.723 58.953 58.100 0.217 0.000 1.148 83 Y CB -0.709 37.908 38.460 0.262 0.000 0.981 83 Y HN 0.068 nan 8.280 nan 0.000 0.507 84 I N -0.270 120.486 120.570 0.310 0.000 2.118 84 I HA -0.407 3.763 4.170 -0.001 0.000 0.241 84 I C 2.704 178.922 176.117 0.169 0.000 1.070 84 I CA 1.892 63.308 61.300 0.193 0.000 1.327 84 I CB -0.469 37.572 38.000 0.068 0.000 1.034 84 I HN 0.134 nan 8.210 nan 0.000 0.405 85 R N 0.860 121.426 120.500 0.110 0.000 2.083 85 R HA -0.223 4.116 4.340 -0.001 0.000 0.237 85 R C 2.343 178.676 176.300 0.053 0.000 1.137 85 R CA 1.753 57.890 56.100 0.062 0.000 0.951 85 R CB -0.175 30.143 30.300 0.029 0.000 0.851 85 R HN 0.443 nan 8.270 nan 0.000 0.434 86 Q N -0.763 119.062 119.800 0.042 0.000 2.050 86 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 86 Q C 1.990 177.918 176.000 -0.120 0.000 0.980 86 Q CA 1.886 57.640 55.803 -0.082 0.000 0.840 86 Q CB -0.119 28.515 28.738 -0.173 0.000 0.898 86 Q HN 0.333 nan 8.270 nan 0.000 0.424 87 F N 0.360 120.342 119.950 0.055 0.000 2.206 87 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 87 F C 2.055 177.864 175.800 0.015 0.000 1.090 87 F CA 0.820 58.841 58.000 0.035 0.000 1.323 87 F CB -0.215 38.808 39.000 0.038 0.000 1.028 87 F HN 0.012 nan 8.300 nan 0.000 0.492 88 L N -0.227 121.103 121.223 0.177 0.000 2.046 88 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 88 L C 2.179 179.079 176.870 0.050 0.000 1.077 88 L CA 1.118 56.012 54.840 0.089 0.000 0.747 88 L CB -0.611 41.484 42.059 0.059 0.000 0.896 88 L HN 0.146 nan 8.230 nan 0.000 0.432 89 N N 0.112 118.832 118.700 0.033 0.000 2.244 89 N HA -0.101 4.638 4.740 -0.001 0.000 0.183 89 N C 1.686 177.195 175.510 -0.002 0.000 1.016 89 N CA 1.329 54.384 53.050 0.008 0.000 0.866 89 N CB -0.098 38.386 38.487 -0.006 0.000 0.980 89 N HN 0.277 nan 8.380 nan 0.000 0.430 90 A N -0.061 122.755 122.820 -0.007 0.000 2.206 90 A HA 0.319 4.638 4.320 -0.001 0.000 0.211 90 A C 1.352 178.951 177.584 0.025 0.000 1.158 90 A CA 0.951 52.983 52.037 -0.008 0.000 0.761 90 A CB -0.352 18.621 19.000 -0.045 0.000 0.801 90 A HN 0.322 nan 8.150 nan 0.000 0.473 91 G N -1.071 107.747 108.800 0.029 0.000 2.140 91 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.211 91 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.211 91 G C -0.158 174.732 174.900 -0.018 0.000 1.013 91 G CA 0.322 45.424 45.100 0.003 0.000 0.705 91 G HN 0.509 nan 8.290 nan 0.000 0.508 92 K N 0.761 121.182 120.400 0.035 0.000 2.156 92 K HA 0.647 4.966 4.320 -0.001 0.000 0.254 92 K C 0.531 177.121 176.600 -0.017 0.000 0.950 92 K CA -0.846 55.463 56.287 0.038 0.000 0.849 92 K CB 0.780 33.400 32.500 0.200 0.000 1.100 92 K HN 0.345 nan 8.250 nan 0.000 0.434 93 H N 0.313 119.453 119.070 0.117 0.000 2.679 93 H HA 0.238 4.793 4.556 -0.001 0.000 0.369 93 H C -0.400 175.015 175.328 0.145 0.000 1.178 93 H CA -0.038 56.089 56.048 0.130 0.000 1.419 93 H CB 0.817 30.658 29.762 0.132 0.000 1.458 93 H HN 0.092 nan 8.280 nan 0.000 0.605 94 V N 3.646 123.724 119.914 0.273 0.000 2.638 94 V HA 0.192 4.311 4.120 -0.001 0.000 0.306 94 V C -0.269 175.808 176.094 -0.028 0.000 1.052 94 V CA -0.750 61.593 62.300 0.072 0.000 0.885 94 V CB 2.451 34.275 31.823 0.001 0.000 0.999 94 V HN 0.487 nan 8.190 nan 0.000 0.424 95 L N 5.659 126.701 121.223 -0.302 0.000 2.322 95 L HA 0.931 5.270 4.340 -0.001 0.000 0.281 95 L C -1.101 175.542 176.870 -0.378 0.000 1.014 95 L CA -0.374 54.153 54.840 -0.522 0.000 0.815 95 L CB 1.759 43.071 42.059 -1.246 0.000 1.247 95 L HN 0.535 nan 8.230 nan 0.000 0.421 96 V N 4.510 124.239 119.914 -0.308 0.000 2.789 96 V HA 0.526 4.645 4.120 -0.001 0.000 0.311 96 V C -0.561 175.344 176.094 -0.316 0.000 1.073 96 V CA -0.534 61.548 62.300 -0.363 0.000 0.921 96 V CB 2.199 33.800 31.823 -0.371 0.000 1.009 96 V HN 0.855 nan 8.190 nan 0.000 0.426 97 E N 3.798 123.799 120.200 -0.333 0.000 2.374 97 E HA 0.206 4.556 4.350 -0.001 0.000 0.260 97 E C -0.876 175.677 176.600 -0.079 0.000 1.101 97 E CA -0.045 56.247 56.400 -0.181 0.000 0.907 97 E CB 0.774 30.413 29.700 -0.101 0.000 1.014 97 E HN 0.720 nan 8.360 nan 0.000 0.427 98 Y N -0.326 119.921 120.300 -0.090 0.000 2.326 98 Y HA 0.370 4.919 4.550 -0.001 0.000 0.333 98 Y C -2.240 173.742 175.900 0.137 0.000 1.240 98 Y CA -2.693 55.377 58.100 -0.050 0.000 1.365 98 Y CB -0.549 37.739 38.460 -0.287 0.000 1.289 98 Y HN 0.193 nan 8.280 nan 0.000 0.548 99 P HA 0.079 nan 4.420 nan 0.000 0.279 99 P C 0.374 177.893 177.300 0.366 0.000 1.239 99 P CA -0.407 62.935 63.100 0.403 0.000 0.789 99 P CB 1.337 33.311 31.700 0.456 0.000 0.933 100 M N 1.350 121.116 119.600 0.277 0.000 2.229 100 M HA 0.005 4.484 4.480 -0.001 0.000 0.264 100 M C 0.390 176.821 176.300 0.219 0.000 1.063 100 M CA 1.420 56.838 55.300 0.195 0.000 1.114 100 M CB -0.747 31.904 32.600 0.085 0.000 1.387 100 M HN 0.374 nan 8.290 nan 0.000 0.420 101 T N -2.065 112.609 114.554 0.200 0.000 2.787 101 T HA 0.532 4.881 4.350 -0.001 0.000 0.297 101 T C -0.110 174.591 174.700 0.001 0.000 1.221 101 T CA -1.030 61.131 62.100 0.101 0.000 1.006 101 T CB 1.439 70.361 68.868 0.091 0.000 1.328 101 T HN 0.278 nan 8.240 nan 0.000 0.509 102 L N 1.645 122.737 121.223 -0.217 0.000 2.872 102 L HA 0.463 4.802 4.340 -0.001 0.000 0.245 102 L C 0.596 177.131 176.870 -0.558 0.000 1.211 102 L CA -0.373 54.031 54.840 -0.727 0.000 1.013 102 L CB -0.104 41.593 42.059 -0.603 0.000 1.326 102 L HN 0.911 nan 8.230 nan 0.000 0.525 103 S N -1.561 114.069 115.700 -0.115 0.000 2.537 103 S HA 0.266 4.735 4.470 -0.001 0.000 0.271 103 S C 0.069 174.766 174.600 0.162 0.000 1.148 103 S CA -0.745 57.491 58.200 0.059 0.000 0.868 103 S CB 2.011 65.217 63.200 0.009 0.000 1.115 103 S HN 0.010 nan 8.310 nan 0.000 0.461 104 L N 3.350 124.687 121.223 0.190 0.000 2.017 104 L HA 0.182 4.521 4.340 -0.001 0.000 0.208 104 L C 2.687 179.637 176.870 0.134 0.000 1.073 104 L CA 2.881 57.821 54.840 0.167 0.000 0.745 104 L CB -1.386 40.751 42.059 0.129 0.000 0.894 104 L HN 1.024 nan 8.230 nan 0.000 0.432 105 A N -0.308 122.572 122.820 0.100 0.000 1.892 105 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 105 A C 2.473 180.113 177.584 0.093 0.000 1.188 105 A CA 2.304 54.391 52.037 0.083 0.000 0.631 105 A CB -1.350 17.685 19.000 0.058 0.000 0.822 105 A HN 0.632 nan 8.150 nan 0.000 0.447 106 A N -0.322 122.549 122.820 0.084 0.000 1.902 106 A HA 0.152 4.471 4.320 -0.001 0.000 0.217 106 A C 2.516 180.171 177.584 0.117 0.000 1.181 106 A CA 2.176 54.260 52.037 0.078 0.000 0.623 106 A CB -1.040 17.989 19.000 0.049 0.000 0.818 106 A HN 1.136 nan 8.150 nan 0.000 0.443 107 A N -0.717 122.202 122.820 0.165 0.000 1.933 107 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 107 A C 2.120 179.930 177.584 0.376 0.000 1.175 107 A CA 1.705 53.896 52.037 0.257 0.000 0.628 107 A CB -0.569 18.624 19.000 0.322 0.000 0.814 107 A HN 0.667 nan 8.150 nan 0.000 0.444 108 Q N -0.911 119.051 119.800 0.269 0.000 2.050 108 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 108 Q C 2.195 178.325 176.000 0.217 0.000 0.980 108 Q CA 1.570 57.516 55.803 0.237 0.000 0.840 108 Q CB -0.200 28.619 28.738 0.135 0.000 0.898 108 Q HN 0.852 nan 8.270 nan 0.000 0.424 109 E N 0.820 121.112 120.200 0.154 0.000 2.077 109 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 109 E C 1.979 178.652 176.600 0.121 0.000 0.989 109 E CA 0.820 57.290 56.400 0.115 0.000 0.800 109 E CB -0.006 29.741 29.700 0.078 0.000 0.746 109 E HN 0.313 nan 8.360 nan 0.000 0.452 110 L N -0.658 120.631 121.223 0.110 0.000 2.056 110 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 110 L C 2.372 179.268 176.870 0.043 0.000 1.078 110 L CA 1.225 56.087 54.840 0.037 0.000 0.749 110 L CB -0.530 41.505 42.059 -0.040 0.000 0.901 110 L HN 0.253 nan 8.230 nan 0.000 0.433 111 W N 0.747 122.085 121.300 0.063 0.000 2.355 111 W HA -0.191 4.468 4.660 -0.001 0.000 0.309 111 W C 2.611 179.163 176.519 0.056 0.000 1.206 111 W CA 1.245 58.628 57.345 0.062 0.000 1.284 111 W CB -0.192 29.302 29.460 0.056 0.000 1.145 111 W HN 0.098 nan 8.180 nan 0.000 0.502 112 E N -0.241 120.139 120.200 0.300 0.000 2.118 112 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 112 E C 1.990 178.669 176.600 0.130 0.000 0.992 112 E CA 1.435 57.943 56.400 0.180 0.000 0.804 112 E CB -0.469 29.311 29.700 0.133 0.000 0.741 112 E HN 0.131 nan 8.360 nan 0.000 0.458 113 L N 0.701 121.990 121.223 0.110 0.000 2.027 113 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 113 L C 2.165 179.078 176.870 0.072 0.000 1.074 113 L CA 2.041 56.925 54.840 0.074 0.000 0.745 113 L CB -0.786 41.305 42.059 0.053 0.000 0.898 113 L HN 0.053 nan 8.230 nan 0.000 0.433 114 A N -0.834 122.031 122.820 0.075 0.000 1.873 114 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 114 A C 2.293 179.943 177.584 0.110 0.000 1.193 114 A CA 2.135 54.218 52.037 0.076 0.000 0.629 114 A CB -1.208 17.824 19.000 0.053 0.000 0.826 114 A HN 0.467 nan 8.150 nan 0.000 0.447 115 E N -1.131 119.160 120.200 0.151 0.000 2.070 115 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 115 E C 2.490 179.148 176.600 0.096 0.000 1.004 115 E CA 1.848 58.332 56.400 0.139 0.000 0.805 115 E CB -0.656 29.134 29.700 0.150 0.000 0.744 115 E HN 0.761 nan 8.360 nan 0.000 0.451 116 Q N -0.482 119.368 119.800 0.083 0.000 2.046 116 Q HA -0.034 4.305 4.340 -0.001 0.000 0.200 116 Q C 2.306 178.337 176.000 0.052 0.000 0.975 116 Q CA 1.606 57.446 55.803 0.062 0.000 0.836 116 Q CB -0.317 28.454 28.738 0.054 0.000 0.896 116 Q HN 0.389 nan 8.270 nan 0.000 0.428 117 K N -0.895 119.534 120.400 0.049 0.000 2.525 117 K HA 0.093 4.412 4.320 -0.001 0.000 0.192 117 K C 1.197 177.816 176.600 0.031 0.000 1.029 117 K CA 0.690 56.997 56.287 0.032 0.000 1.029 117 K CB 0.020 32.533 32.500 0.021 0.000 0.814 117 K HN 0.581 nan 8.250 nan 0.000 0.503 118 G N 2.196 111.029 108.800 0.054 0.000 2.160 118 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.251 118 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.251 118 G C -0.047 174.904 174.900 0.085 0.000 1.008 118 G CA 0.386 45.528 45.100 0.069 0.000 0.724 118 G HN 0.144 nan 8.290 nan 0.000 0.514 119 K N -0.584 119.862 120.400 0.077 0.000 2.238 119 K HA 0.687 5.007 4.320 -0.001 0.000 0.239 119 K C 0.207 176.953 176.600 0.244 0.000 0.987 119 K CA -0.899 55.455 56.287 0.111 0.000 0.857 119 K CB 2.197 34.654 32.500 -0.072 0.000 1.154 119 K HN 0.062 nan 8.250 nan 0.000 0.439 120 V N 2.435 122.625 119.914 0.461 0.000 2.461 120 V HA 0.188 4.307 4.120 -0.001 0.000 0.275 120 V C -0.223 176.009 176.094 0.230 0.000 1.047 120 V CA -0.726 61.726 62.300 0.254 0.000 0.955 120 V CB 0.946 32.809 31.823 0.068 0.000 0.988 120 V HN 0.470 nan 8.190 nan 0.000 0.471 121 L N 5.396 126.663 121.223 0.073 0.000 2.329 121 L HA 0.689 5.029 4.340 -0.001 0.000 0.279 121 L C -0.785 176.037 176.870 -0.080 0.000 1.014 121 L CA -0.192 54.578 54.840 -0.117 0.000 0.814 121 L CB 1.545 43.311 42.059 -0.489 0.000 1.257 121 L HN 0.812 nan 8.230 nan 0.000 0.424 122 H N 2.427 121.428 119.070 -0.114 0.000 2.934 122 H HA 0.405 4.960 4.556 -0.001 0.000 0.340 122 H C -1.442 173.842 175.328 -0.074 0.000 1.008 122 H CA -0.471 55.577 56.048 0.001 0.000 1.317 122 H CB 1.267 31.151 29.762 0.203 0.000 1.670 122 H HN 0.763 nan 8.280 nan 0.000 0.516 123 E N 4.188 124.177 120.200 -0.351 0.000 2.167 123 E HA 0.063 4.412 4.350 -0.001 0.000 0.284 123 E C -0.398 175.944 176.600 -0.431 0.000 1.016 123 E CA -0.749 55.502 56.400 -0.249 0.000 0.817 123 E CB 0.805 30.519 29.700 0.022 0.000 1.080 123 E HN 0.640 nan 8.360 nan 0.000 0.397 124 E N 4.674 124.685 120.200 -0.315 0.000 2.360 124 E HA -0.053 4.297 4.350 -0.001 0.000 0.269 124 E C -0.988 175.465 176.600 -0.245 0.000 1.022 124 E CA 0.159 56.438 56.400 -0.202 0.000 0.887 124 E CB 0.565 30.190 29.700 -0.125 0.000 0.990 124 E HN 0.649 nan 8.360 nan 0.000 0.426 125 H N 4.682 123.718 119.070 -0.057 0.000 2.439 125 H HA 0.109 4.665 4.556 -0.001 0.000 0.228 125 H C 1.017 176.283 175.328 -0.103 0.000 1.423 125 H CA 0.032 56.036 56.048 -0.074 0.000 1.386 125 H CB 0.697 30.371 29.762 -0.147 0.000 1.641 125 H HN 0.431 nan 8.280 nan 0.000 0.508 126 V N -0.303 119.565 119.914 -0.077 0.000 2.720 126 V HA -0.195 3.924 4.120 -0.001 0.000 0.256 126 V C 2.209 178.279 176.094 -0.039 0.000 1.082 126 V CA 1.892 64.095 62.300 -0.161 0.000 1.101 126 V CB -0.092 31.449 31.823 -0.469 0.000 0.693 126 V HN 0.490 nan 8.190 nan 0.000 0.479 127 E N 1.601 121.810 120.200 0.015 0.000 2.204 127 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 127 E C 1.959 178.641 176.600 0.135 0.000 0.990 127 E CA 1.651 58.124 56.400 0.122 0.000 0.821 127 E CB -0.671 29.032 29.700 0.005 0.000 0.750 127 E HN 0.663 nan 8.360 nan 0.000 0.477 128 L N 0.322 121.460 121.223 -0.142 0.000 2.551 128 L HA 0.061 4.400 4.340 -0.001 0.000 0.228 128 L C 1.849 178.637 176.870 -0.135 0.000 1.153 128 L CA 0.358 54.900 54.840 -0.498 0.000 0.851 128 L CB -0.157 41.636 42.059 -0.443 0.000 0.959 128 L HN 0.075 nan 8.230 nan 0.000 0.451 129 L N -1.120 120.102 121.223 -0.002 0.000 2.857 129 L HA 0.233 4.572 4.340 -0.001 0.000 0.249 129 L C 0.556 177.492 176.870 0.110 0.000 1.172 129 L CA -0.267 54.609 54.840 0.061 0.000 0.980 129 L CB 0.163 42.240 42.059 0.029 0.000 1.299 129 L HN 0.188 nan 8.230 nan 0.000 0.535 130 M N -0.275 119.429 119.600 0.172 0.000 2.247 130 M HA 0.107 4.586 4.480 -0.001 0.000 0.326 130 M C 1.229 177.657 176.300 0.213 0.000 1.134 130 M CA -0.240 55.188 55.300 0.213 0.000 1.136 130 M CB 0.968 33.760 32.600 0.321 0.000 1.454 130 M HN -0.028 nan 8.290 nan 0.000 0.467 131 E N 0.966 121.270 120.200 0.174 0.000 2.072 131 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 131 E C 1.602 178.299 176.600 0.161 0.000 0.985 131 E CA 1.467 57.952 56.400 0.142 0.000 0.801 131 E CB -0.259 29.505 29.700 0.106 0.000 0.750 131 E HN 0.706 nan 8.360 nan 0.000 0.452 132 E N -0.281 120.039 120.200 0.200 0.000 2.130 132 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 132 E C 1.768 178.435 176.600 0.111 0.000 0.998 132 E CA 1.014 57.543 56.400 0.215 0.000 0.806 132 E CB -0.175 29.749 29.700 0.374 0.000 0.738 132 E HN 0.167 nan 8.360 nan 0.000 0.459 133 F N 0.105 119.980 119.950 -0.124 0.000 2.234 133 F HA 0.090 4.617 4.527 -0.000 0.000 0.296 133 F C 1.989 177.649 175.800 -0.235 0.000 1.089 133 F CA 1.062 58.781 58.000 -0.469 0.000 1.343 133 F CB -0.414 38.254 39.000 -0.554 0.000 1.040 133 F HN 0.052 nan 8.300 nan 0.000 0.498 134 A N 0.322 123.138 122.820 -0.006 0.000 1.917 134 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 134 A C 2.153 179.649 177.584 -0.147 0.000 1.182 134 A CA 1.969 53.971 52.037 -0.057 0.000 0.633 134 A CB -1.675 17.353 19.000 0.048 0.000 0.819 134 A HN 0.551 nan 8.150 nan 0.000 0.448 135 F N 0.461 120.300 119.950 -0.185 0.000 2.075 135 F HA -0.133 4.393 4.527 -0.002 0.000 0.297 135 F C 1.919 177.575 175.800 -0.240 0.000 1.113 135 F CA 1.923 59.828 58.000 -0.159 0.000 1.218 135 F CB -0.350 38.602 39.000 -0.080 0.000 0.984 135 F HN 0.140 nan 8.300 nan 0.000 0.472 136 L N 0.368 121.427 121.223 -0.274 0.000 2.083 136 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 136 L C 2.595 179.079 176.870 -0.644 0.000 1.083 136 L CA 1.548 56.138 54.840 -0.417 0.000 0.752 136 L CB -0.792 41.077 42.059 -0.316 0.000 0.899 136 L HN 0.137 nan 8.230 nan 0.000 0.433 137 K N 0.480 120.384 120.400 -0.827 0.000 2.103 137 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 137 K C 2.106 178.415 176.600 -0.485 0.000 1.048 137 K CA 1.506 57.370 56.287 -0.705 0.000 0.930 137 K CB 0.072 32.190 32.500 -0.636 0.000 0.716 137 K HN 0.281 nan 8.250 nan 0.000 0.444 138 K N 0.006 120.127 120.400 -0.465 0.000 2.155 138 K HA -0.083 4.236 4.320 -0.001 0.000 0.203 138 K C 2.009 178.343 176.600 -0.443 0.000 1.052 138 K CA 0.741 56.788 56.287 -0.400 0.000 0.948 138 K CB 0.118 32.400 32.500 -0.364 0.000 0.728 138 K HN 0.083 nan 8.250 nan 0.000 0.448 139 E N 0.643 120.496 120.200 -0.578 0.000 2.076 139 E HA -0.081 4.269 4.350 -0.001 0.000 0.190 139 E C 2.018 178.373 176.600 -0.407 0.000 0.979 139 E CA 0.729 56.829 56.400 -0.500 0.000 0.807 139 E CB 0.085 29.448 29.700 -0.561 0.000 0.761 139 E HN -0.014 nan 8.360 nan 0.000 0.454 140 V N 1.095 120.770 119.914 -0.398 0.000 2.759 140 V HA -0.173 3.946 4.120 -0.001 0.000 0.256 140 V C 2.489 178.357 176.094 -0.377 0.000 1.080 140 V CA 1.058 63.113 62.300 -0.409 0.000 1.101 140 V CB -0.271 31.298 31.823 -0.423 0.000 0.698 140 V HN 0.096 nan 8.190 nan 0.000 0.477 141 V N 1.497 121.210 119.914 -0.334 0.000 2.252 141 V HA -0.317 3.803 4.120 -0.001 0.000 0.255 141 V C 2.192 178.154 176.094 -0.220 0.000 1.071 141 V CA 2.731 64.877 62.300 -0.257 0.000 1.050 141 V CB -0.820 30.864 31.823 -0.232 0.000 0.654 141 V HN 0.574 nan 8.190 nan 0.000 0.448 142 G N -1.142 107.515 108.800 -0.238 0.000 3.026 142 G HA2 0.105 4.064 3.960 -0.001 0.000 0.208 142 G HA3 0.105 4.064 3.960 -0.001 0.000 0.208 142 G C 0.502 175.285 174.900 -0.195 0.000 1.169 142 G CA -0.059 44.926 45.100 -0.191 0.000 0.788 142 G HN 0.527 nan 8.290 nan 0.000 0.533 143 K N -0.530 119.719 120.400 -0.252 0.000 2.295 143 K HA 0.585 4.904 4.320 -0.001 0.000 0.239 143 K C -0.713 175.865 176.600 -0.038 0.000 0.991 143 K CA 0.011 56.135 56.287 -0.271 0.000 0.845 143 K CB 1.719 33.719 32.500 -0.833 0.000 1.197 143 K HN -0.028 nan 8.250 nan 0.000 0.441 144 D N 1.819 122.282 120.400 0.105 0.000 2.462 144 D HA 0.320 4.959 4.640 -0.001 0.000 0.245 144 D C -0.981 175.532 176.300 0.355 0.000 1.122 144 D CA -0.711 53.402 54.000 0.188 0.000 0.864 144 D CB 0.664 41.525 40.800 0.101 0.000 1.098 144 D HN 0.402 nan 8.370 nan 0.000 0.541 145 L N 2.849 124.288 121.223 0.360 0.000 2.385 145 L HA 0.270 4.609 4.340 -0.001 0.000 0.281 145 L C 0.928 177.786 176.870 -0.020 0.000 1.106 145 L CA -0.226 54.703 54.840 0.148 0.000 0.856 145 L CB 0.724 42.740 42.059 -0.072 0.000 1.186 145 L HN 0.546 nan 8.230 nan 0.000 0.453 146 L N 4.772 125.972 121.223 -0.038 0.000 1.961 146 L HA 0.034 4.374 4.340 -0.001 0.000 0.209 146 L C 1.049 177.867 176.870 -0.088 0.000 1.075 146 L CA 1.628 56.452 54.840 -0.027 0.000 0.749 146 L CB -0.763 41.311 42.059 0.025 0.000 0.890 146 L HN 0.808 nan 8.230 nan 0.000 0.433 147 K N -1.949 118.372 120.400 -0.132 0.000 2.495 147 K HA 0.661 4.980 4.320 -0.001 0.000 0.268 147 K C -0.886 175.567 176.600 -0.246 0.000 1.008 147 K CA -0.565 55.615 56.287 -0.178 0.000 0.882 147 K CB 2.130 34.542 32.500 -0.146 0.000 1.443 147 K HN 0.097 nan 8.250 nan 0.000 0.447 148 G N -0.193 108.494 108.800 -0.188 0.000 2.632 148 G HA2 0.486 4.445 3.960 -0.001 0.000 0.292 148 G HA3 0.486 4.445 3.960 -0.001 0.000 0.292 148 G C -1.692 173.237 174.900 0.049 0.000 1.465 148 G CA -0.492 44.598 45.100 -0.017 0.000 0.824 148 G HN 0.922 nan 8.290 nan 0.000 0.509 149 S N -0.763 115.004 115.700 0.111 0.000 2.533 149 S HA 0.755 5.224 4.470 -0.001 0.000 0.271 149 S C -1.764 172.905 174.600 0.115 0.000 1.143 149 S CA -0.799 57.462 58.200 0.101 0.000 0.891 149 S CB 2.022 65.235 63.200 0.022 0.000 1.105 149 S HN 1.829 nan 8.310 nan 0.000 0.468 150 L N 2.645 124.001 121.223 0.221 0.000 2.439 150 L HA 0.841 5.181 4.340 -0.001 0.000 0.270 150 L C -1.961 175.112 176.870 0.338 0.000 0.972 150 L CA -0.695 54.301 54.840 0.260 0.000 0.836 150 L CB 1.651 43.901 42.059 0.318 0.000 1.255 150 L HN 0.904 nan 8.230 nan 0.000 0.404 151 L N 5.361 126.760 121.223 0.293 0.000 2.341 151 L HA 0.683 5.022 4.340 -0.001 0.000 0.278 151 L C -1.814 175.274 176.870 0.362 0.000 1.005 151 L CA -0.229 54.788 54.840 0.296 0.000 0.818 151 L CB 1.601 43.780 42.059 0.200 0.000 1.259 151 L HN 0.614 nan 8.230 nan 0.000 0.418 152 F N 3.749 123.807 119.950 0.180 0.000 2.518 152 F HA 0.701 5.227 4.527 -0.001 0.000 0.323 152 F C -0.164 175.692 175.800 0.093 0.000 1.129 152 F CA -0.109 57.962 58.000 0.119 0.000 0.920 152 F CB 1.835 40.889 39.000 0.089 0.000 1.160 152 F HN 0.703 nan 8.300 nan 0.000 0.440 153 T N 2.875 117.198 114.554 -0.385 0.000 2.912 153 T HA 0.971 5.321 4.350 -0.001 0.000 0.288 153 T C -0.701 173.811 174.700 -0.313 0.000 1.030 153 T CA -0.271 61.720 62.100 -0.182 0.000 1.020 153 T CB 1.797 70.634 68.868 -0.051 0.000 1.056 153 T HN 1.135 nan 8.240 nan 0.000 0.480 154 A N 0.984 123.763 122.820 -0.068 0.000 2.493 154 A HA 0.905 5.225 4.320 -0.001 0.000 0.300 154 A C 0.106 177.684 177.584 -0.009 0.000 1.152 154 A CA -0.603 51.426 52.037 -0.013 0.000 0.643 154 A CB 0.516 19.611 19.000 0.159 0.000 1.316 154 A HN 1.415 nan 8.150 nan 0.000 0.469 155 G N -0.491 108.302 108.800 -0.011 0.000 2.580 155 G HA2 0.569 4.528 3.960 -0.001 0.000 0.278 155 G HA3 0.569 4.528 3.960 -0.001 0.000 0.278 155 G C -2.728 172.155 174.900 -0.029 0.000 1.212 155 G CA -1.303 43.783 45.100 -0.023 0.000 0.939 155 G HN 0.502 nan 8.290 nan 0.000 0.513 156 P HA 0.425 nan 4.420 nan 0.000 0.269 156 P C -0.158 177.110 177.300 -0.054 0.000 1.215 156 P CA -0.069 63.010 63.100 -0.035 0.000 0.780 156 P CB 0.772 32.457 31.700 -0.024 0.000 0.898 157 L N -0.551 120.640 121.223 -0.052 0.000 2.436 157 L HA 0.788 5.127 4.340 -0.001 0.000 0.268 157 L C 0.459 177.336 176.870 0.011 0.000 0.974 157 L CA -1.247 53.544 54.840 -0.082 0.000 0.826 157 L CB 0.348 42.320 42.059 -0.144 0.000 1.291 157 L HN 0.431 nan 8.230 nan 0.000 0.406 158 E N 0.577 120.826 120.200 0.083 0.000 2.081 158 E HA 0.221 4.570 4.350 -0.001 0.000 0.270 158 E C 0.770 177.476 176.600 0.178 0.000 1.180 158 E CA 0.372 56.854 56.400 0.137 0.000 0.926 158 E CB 0.163 29.965 29.700 0.170 0.000 1.035 158 E HN 0.998 nan 8.360 nan 0.000 0.418 159 E N 1.724 121.990 120.200 0.110 0.000 2.209 159 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 159 E C 2.299 178.954 176.600 0.092 0.000 0.993 159 E CA 1.446 57.913 56.400 0.112 0.000 0.819 159 E CB 0.102 29.854 29.700 0.087 0.000 0.745 159 E HN 0.757 nan 8.360 nan 0.000 0.477 160 E N 1.378 121.618 120.200 0.066 0.000 2.209 160 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 160 E C 1.817 178.409 176.600 -0.013 0.000 0.993 160 E CA 1.764 58.179 56.400 0.025 0.000 0.819 160 E CB -0.605 29.106 29.700 0.020 0.000 0.745 160 E HN 0.536 nan 8.360 nan 0.000 0.477 161 R N -3.005 117.494 120.500 -0.001 0.000 2.507 161 R HA 0.329 4.669 4.340 -0.001 0.000 0.230 161 R C 1.126 177.206 176.300 -0.367 0.000 0.897 161 R CA 0.349 56.351 56.100 -0.164 0.000 1.006 161 R CB 0.100 30.296 30.300 -0.173 0.000 1.341 161 R HN 0.325 nan 8.270 nan 0.000 0.604 162 F N 1.769 121.699 119.950 -0.034 0.000 2.678 162 F HA 0.416 4.942 4.527 -0.001 0.000 0.305 162 F C 1.136 176.942 175.800 0.011 0.000 1.090 162 F CA 0.636 58.618 58.000 -0.029 0.000 1.272 162 F CB 1.194 40.189 39.000 -0.008 0.000 1.060 162 F HN 0.347 nan 8.300 nan 0.000 0.576 163 G N 0.964 109.853 108.800 0.149 0.000 2.829 163 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.628 163 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.628 163 G C -0.427 174.622 174.900 0.248 0.000 1.412 163 G CA -0.863 44.320 45.100 0.138 0.000 0.864 163 G HN 0.120 nan 8.290 nan 0.000 0.544 164 F N 1.773 121.812 119.950 0.149 0.000 2.629 164 F HA 0.364 4.890 4.527 -0.001 0.000 0.369 164 F C -0.328 175.615 175.800 0.237 0.000 1.125 164 F CA -0.289 57.830 58.000 0.198 0.000 1.330 164 F CB 0.921 40.075 39.000 0.256 0.000 1.071 164 F HN 0.256 nan 8.300 nan 0.000 0.595 165 P HA -0.210 nan 4.420 nan 0.000 0.216 165 P C 1.184 178.463 177.300 -0.034 0.000 1.150 165 P CA 2.491 65.441 63.100 -0.251 0.000 0.837 165 P CB -0.154 31.259 31.700 -0.479 0.000 0.786 166 A N -1.896 120.947 122.820 0.038 0.000 2.024 166 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 166 A C 1.825 179.510 177.584 0.169 0.000 1.164 166 A CA 1.512 53.666 52.037 0.196 0.000 0.643 166 A CB -1.643 17.514 19.000 0.262 0.000 0.806 166 A HN 0.132 nan 8.150 nan 0.000 0.451 167 F N 0.220 120.358 119.950 0.314 0.000 2.220 167 F HA -0.054 4.472 4.527 -0.001 0.000 0.290 167 F C 2.922 178.869 175.800 0.246 0.000 1.080 167 F CA 1.311 59.467 58.000 0.259 0.000 1.318 167 F CB -0.404 38.736 39.000 0.234 0.000 1.063 167 F HN 0.298 nan 8.300 nan 0.000 0.498 168 S N -0.396 115.545 115.700 0.401 0.000 2.399 168 S HA -0.073 4.396 4.470 -0.001 0.000 0.231 168 S C 1.890 176.649 174.600 0.265 0.000 1.022 168 S CA 1.227 59.610 58.200 0.305 0.000 0.983 168 S CB -0.963 62.358 63.200 0.201 0.000 0.803 168 S HN 0.282 nan 8.310 nan 0.000 0.480 169 G N 0.131 109.061 108.800 0.218 0.000 3.936 169 G HA2 0.462 4.422 3.960 -0.001 0.000 0.296 169 G HA3 0.462 4.422 3.960 -0.001 0.000 0.296 169 G C 0.638 175.631 174.900 0.155 0.000 1.121 169 G CA -0.343 44.849 45.100 0.153 0.000 0.899 169 G HN 0.482 nan 8.290 nan 0.000 0.542 170 I N 1.150 121.782 120.570 0.103 0.000 2.530 170 I HA -0.236 3.934 4.170 -0.001 0.000 0.257 170 I C 2.907 178.857 176.117 -0.278 0.000 1.179 170 I CA 1.568 62.840 61.300 -0.046 0.000 1.440 170 I CB 0.261 38.283 38.000 0.038 0.000 1.087 170 I HN 0.345 nan 8.210 nan 0.000 0.440 171 S N 0.724 116.134 115.700 -0.483 0.000 2.365 171 S HA -0.288 4.181 4.470 -0.001 0.000 0.225 171 S C 2.063 176.362 174.600 -0.502 0.000 1.039 171 S CA 1.209 59.062 58.200 -0.578 0.000 1.033 171 S CB -0.565 62.257 63.200 -0.629 0.000 0.887 171 S HN 0.358 nan 8.310 nan 0.000 0.447 172 R N 1.005 121.201 120.500 -0.507 0.000 2.081 172 R HA 0.177 4.516 4.340 -0.001 0.000 0.235 172 R C 2.318 178.222 176.300 -0.660 0.000 1.131 172 R CA 1.073 56.827 56.100 -0.578 0.000 0.960 172 R CB -1.224 28.878 30.300 -0.330 0.000 0.856 172 R HN 0.481 nan 8.270 nan 0.000 0.436 173 L N 0.096 120.800 121.223 -0.865 0.000 2.046 173 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 173 L C 1.696 178.374 176.870 -0.321 0.000 1.077 173 L CA 2.018 56.379 54.840 -0.800 0.000 0.747 173 L CB -0.996 40.627 42.059 -0.726 0.000 0.896 173 L HN 0.151 nan 8.230 nan 0.000 0.432 174 T N -1.180 113.228 114.554 -0.243 0.000 2.803 174 T HA -0.202 4.147 4.350 -0.001 0.000 0.269 174 T C 1.386 176.100 174.700 0.024 0.000 1.052 174 T CA 1.605 63.620 62.100 -0.142 0.000 1.136 174 T CB -0.385 68.359 68.868 -0.208 0.000 0.864 174 T HN 0.434 nan 8.240 nan 0.000 0.467 175 W N 1.407 122.590 121.300 -0.195 0.000 2.353 175 W HA 0.062 4.722 4.660 -0.000 0.000 0.319 175 W C 2.126 178.691 176.519 0.076 0.000 1.207 175 W CA 0.249 57.600 57.345 0.010 0.000 1.291 175 W CB -1.299 28.230 29.460 0.115 0.000 1.159 175 W HN 0.225 nan 8.180 nan 0.000 0.478 176 L N -0.609 120.788 121.223 0.291 0.000 2.042 176 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 176 L C 2.183 179.190 176.870 0.229 0.000 1.076 176 L CA 1.161 56.185 54.840 0.307 0.000 0.749 176 L CB -1.421 40.732 42.059 0.156 0.000 0.893 176 L HN -0.181 nan 8.230 nan 0.000 0.432 177 V N -1.046 118.930 119.914 0.103 0.000 2.307 177 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 177 V C 2.570 178.681 176.094 0.028 0.000 1.045 177 V CA 1.959 64.308 62.300 0.082 0.000 1.024 177 V CB -0.308 31.559 31.823 0.073 0.000 0.651 177 V HN 0.365 nan 8.190 nan 0.000 0.449 178 S N 0.069 115.777 115.700 0.013 0.000 2.370 178 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 178 S C 1.864 176.425 174.600 -0.066 0.000 1.033 178 S CA 1.550 59.749 58.200 -0.002 0.000 1.011 178 S CB -0.311 62.941 63.200 0.087 0.000 0.852 178 S HN 0.463 nan 8.310 nan 0.000 0.457 179 L N -1.118 120.005 121.223 -0.167 0.000 2.179 179 L HA 0.116 4.456 4.340 -0.001 0.000 0.208 179 L C 0.843 177.263 176.870 -0.749 0.000 1.096 179 L CA 0.989 55.457 54.840 -0.621 0.000 0.779 179 L CB -0.087 41.326 42.059 -1.075 0.000 0.922 179 L HN 0.288 nan 8.230 nan 0.000 0.443 180 F N -0.696 119.215 119.950 -0.065 0.000 2.772 180 F HA 0.463 4.989 4.527 -0.001 0.000 0.316 180 F C 1.121 176.889 175.800 -0.054 0.000 1.114 180 F CA -0.054 57.904 58.000 -0.071 0.000 1.191 180 F CB 0.200 39.148 39.000 -0.086 0.000 1.065 180 F HN 0.027 nan 8.300 nan 0.000 0.534 181 G N 0.878 109.711 108.800 0.055 0.000 2.725 181 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.220 181 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.220 181 G C -0.392 174.503 174.900 -0.008 0.000 1.357 181 G CA -0.975 44.123 45.100 -0.004 0.000 0.866 181 G HN 0.196 nan 8.290 nan 0.000 0.548 182 E N -0.456 119.677 120.200 -0.112 0.000 2.392 182 E HA 0.433 4.782 4.350 -0.001 0.000 0.264 182 E C 0.422 177.052 176.600 0.051 0.000 1.024 182 E CA 0.125 56.394 56.400 -0.219 0.000 0.903 182 E CB 0.499 29.876 29.700 -0.539 0.000 0.963 182 E HN 0.449 nan 8.360 nan 0.000 0.432 183 L N 1.398 122.818 121.223 0.329 0.000 2.319 183 L HA 0.477 4.816 4.340 -0.001 0.000 0.267 183 L C -0.076 176.901 176.870 0.178 0.000 1.011 183 L CA -0.851 54.108 54.840 0.199 0.000 0.818 183 L CB 1.907 44.055 42.059 0.149 0.000 1.316 183 L HN 0.528 nan 8.230 nan 0.000 0.432 184 S N 0.877 116.627 115.700 0.083 0.000 2.566 184 S HA 0.681 5.150 4.470 -0.001 0.000 0.298 184 S C -0.961 173.648 174.600 0.016 0.000 1.083 184 S CA -0.800 57.426 58.200 0.044 0.000 0.978 184 S CB 2.247 65.463 63.200 0.027 0.000 1.073 184 S HN 0.403 nan 8.310 nan 0.000 0.491 185 L N 2.922 124.137 121.223 -0.013 0.000 2.276 185 L HA 0.511 4.850 4.340 -0.001 0.000 0.286 185 L C 0.413 177.240 176.870 -0.071 0.000 1.061 185 L CA 0.052 54.875 54.840 -0.028 0.000 0.807 185 L CB 1.030 43.059 42.059 -0.050 0.000 1.177 185 L HN 0.728 nan 8.230 nan 0.000 0.429 186 V N 2.691 122.578 119.914 -0.045 0.000 2.581 186 V HA 0.286 4.405 4.120 -0.001 0.000 0.240 186 V C 0.759 176.793 176.094 -0.100 0.000 1.054 186 V CA 1.064 63.325 62.300 -0.064 0.000 1.076 186 V CB 0.170 31.984 31.823 -0.014 0.000 0.748 186 V HN 0.899 nan 8.190 nan 0.000 0.474 187 S N -1.100 114.604 115.700 0.006 0.000 2.615 187 S HA 0.815 5.285 4.470 -0.001 0.000 0.269 187 S C -1.308 173.458 174.600 0.276 0.000 1.161 187 S CA 0.010 58.325 58.200 0.191 0.000 0.817 187 S CB 2.048 65.399 63.200 0.251 0.000 1.131 187 S HN 1.237 nan 8.310 nan 0.000 0.467 188 A N 1.474 124.564 122.820 0.450 0.000 2.500 188 A HA 0.689 5.009 4.320 -0.001 0.000 0.288 188 A C -0.284 177.357 177.584 0.095 0.000 1.045 188 A CA -0.013 52.171 52.037 0.246 0.000 0.830 188 A CB 0.710 19.878 19.000 0.280 0.000 1.337 188 A HN 1.883 nan 8.150 nan 0.000 0.400 189 T N 0.151 114.722 114.554 0.028 0.000 2.940 189 T HA 0.807 5.156 4.350 -0.001 0.000 0.288 189 T C -0.602 174.085 174.700 -0.021 0.000 1.033 189 T CA -0.705 61.380 62.100 -0.026 0.000 1.033 189 T CB 1.441 70.291 68.868 -0.030 0.000 1.079 189 T HN 1.610 nan 8.240 nan 0.000 0.496 190 L N 0.952 122.161 121.223 -0.023 0.000 2.516 190 L HA 0.766 5.105 4.340 -0.001 0.000 0.267 190 L C -0.406 176.447 176.870 -0.029 0.000 0.957 190 L CA -0.345 54.481 54.840 -0.025 0.000 0.860 190 L CB 1.344 43.421 42.059 0.031 0.000 1.265 190 L HN 1.018 nan 8.230 nan 0.000 0.403 191 E N 2.905 123.079 120.200 -0.044 0.000 2.174 191 E HA 0.715 5.065 4.350 -0.001 0.000 0.282 191 E C -0.412 176.165 176.600 -0.038 0.000 0.992 191 E CA 0.207 56.585 56.400 -0.037 0.000 0.803 191 E CB 1.447 31.123 29.700 -0.040 0.000 1.090 191 E HN 0.870 nan 8.360 nan 0.000 0.396 192 E N -0.301 119.884 120.200 -0.025 0.000 2.336 192 E HA 0.876 5.225 4.350 -0.001 0.000 0.267 192 E C 0.178 176.768 176.600 -0.017 0.000 0.906 192 E CA -0.186 56.201 56.400 -0.022 0.000 0.781 192 E CB 1.192 30.886 29.700 -0.010 0.000 1.261 192 E HN 1.196 nan 8.360 nan 0.000 0.436 199 M N 2.966 122.538 119.600 -0.047 0.000 2.449 199 M HA 0.564 5.044 4.480 -0.001 0.000 0.291 199 M C -2.413 173.840 176.300 -0.078 0.000 1.148 199 M CA -0.538 54.723 55.300 -0.064 0.000 0.925 199 M CB 2.066 34.620 32.600 -0.077 0.000 1.767 199 M HN 1.191 nan 8.290 nan 0.000 0.503 200 K N 5.336 125.683 120.400 -0.088 0.000 2.541 200 K HA 0.554 4.873 4.320 -0.001 0.000 0.250 200 K C -2.036 174.487 176.600 -0.128 0.000 0.950 200 K CA -0.498 55.729 56.287 -0.099 0.000 0.805 200 K CB 2.231 34.686 32.500 -0.075 0.000 1.166 200 K HN 0.962 nan 8.250 nan 0.000 0.430 201 M N 3.934 123.424 119.600 -0.183 0.000 2.167 201 M HA 0.278 4.757 4.480 -0.001 0.000 0.333 201 M C -1.284 174.880 176.300 -0.227 0.000 1.030 201 M CA -0.233 54.934 55.300 -0.222 0.000 0.963 201 M CB 1.697 34.087 32.600 -0.349 0.000 1.589 201 M HN 0.577 nan 8.290 nan 0.000 0.431 202 T N 4.745 119.216 114.554 -0.139 0.000 2.756 202 T HA 0.551 4.900 4.350 -0.001 0.000 0.290 202 T C -0.565 174.102 174.700 -0.055 0.000 0.985 202 T CA -0.471 61.571 62.100 -0.096 0.000 0.955 202 T CB 0.891 69.733 68.868 -0.045 0.000 0.930 202 T HN 0.492 nan 8.240 nan 0.000 0.451 203 V N 2.293 122.178 119.914 -0.047 0.000 2.715 203 V HA 0.567 4.686 4.120 -0.001 0.000 0.310 203 V C -0.194 175.972 176.094 0.121 0.000 1.054 203 V CA -0.880 61.456 62.300 0.059 0.000 0.928 203 V CB 1.923 33.803 31.823 0.095 0.000 1.007 203 V HN 0.943 nan 8.190 nan 0.000 0.437 204 C N 4.773 124.146 119.300 0.120 0.000 2.364 204 C HA 0.771 5.230 4.460 -0.001 0.000 0.324 204 C C -0.170 174.873 174.990 0.088 0.000 1.234 204 C CA -0.629 58.447 59.018 0.097 0.000 1.417 204 C CB 0.157 27.939 27.740 0.070 0.000 2.101 204 C HN 0.740 nan 8.230 nan 0.000 0.466 205 L N 2.478 123.752 121.223 0.086 0.000 2.323 205 L HA 0.912 5.251 4.340 -0.001 0.000 0.265 205 L C 0.268 177.154 176.870 0.026 0.000 1.012 205 L CA -0.153 54.726 54.840 0.065 0.000 0.820 205 L CB 1.355 43.470 42.059 0.093 0.000 1.334 205 L HN 0.749 nan 8.230 nan 0.000 0.427 206 E N -0.368 119.842 120.200 0.017 0.000 2.312 206 E HA 0.654 5.003 4.350 -0.001 0.000 0.267 206 E C -0.463 176.140 176.600 0.005 0.000 0.894 206 E CA -0.458 55.940 56.400 -0.003 0.000 0.773 206 E CB 1.807 31.504 29.700 -0.005 0.000 1.241 206 E HN 0.656 nan 8.360 nan 0.000 0.432 207 T N -2.079 112.467 114.554 -0.013 0.000 2.847 207 T HA 0.338 4.687 4.350 -0.001 0.000 0.279 207 T C 1.073 175.776 174.700 0.006 0.000 0.984 207 T CA 0.267 62.369 62.100 0.004 0.000 0.988 207 T CB 1.383 70.243 68.868 -0.013 0.000 1.040 207 T HN 0.367 nan 8.240 nan 0.000 0.528 208 E N 0.861 121.066 120.200 0.008 0.000 2.130 208 E HA -0.096 4.254 4.350 -0.001 0.000 0.196 208 E C 2.542 179.141 176.600 -0.002 0.000 0.998 208 E CA 1.970 58.369 56.400 -0.001 0.000 0.806 208 E CB -1.041 28.652 29.700 -0.011 0.000 0.738 208 E HN 0.850 nan 8.360 nan 0.000 0.459 209 K N -0.513 119.888 120.400 0.001 0.000 2.569 209 K HA 0.285 4.604 4.320 -0.001 0.000 0.193 209 K C 1.338 177.935 176.600 -0.005 0.000 1.026 209 K CA 1.513 57.801 56.287 0.001 0.000 1.093 209 K CB -1.439 31.066 32.500 0.008 0.000 0.849 209 K HN 0.580 nan 8.250 nan 0.000 0.509 210 K N -0.084 120.311 120.400 -0.008 0.000 3.291 210 K HA -0.119 4.201 4.320 -0.001 0.000 0.290 210 K C 0.378 176.965 176.600 -0.021 0.000 1.235 210 K CA 1.269 57.549 56.287 -0.012 0.000 0.848 210 K CB -3.195 29.300 32.500 -0.008 0.000 1.295 210 K HN 1.754 nan 8.250 nan 0.000 0.497 211 S N 0.044 115.723 115.700 -0.035 0.000 2.489 211 S HA 0.799 5.269 4.470 -0.001 0.000 0.291 211 S C -2.553 171.999 174.600 -0.079 0.000 1.151 211 S CA -1.154 57.011 58.200 -0.057 0.000 1.082 211 S CB 1.995 65.151 63.200 -0.073 0.000 1.019 211 S HN 0.322 nan 8.310 nan 0.000 0.492 212 P HA 0.420 nan 4.420 nan 0.000 0.281 212 P C -1.154 176.093 177.300 -0.088 0.000 1.252 212 P CA -0.409 62.655 63.100 -0.060 0.000 0.778 212 P CB 0.505 32.179 31.700 -0.043 0.000 0.895 213 L N 2.046 123.237 121.223 -0.054 0.000 2.362 213 L HA 0.520 4.859 4.340 -0.001 0.000 0.275 213 L C 0.347 177.254 176.870 0.063 0.000 0.998 213 L CA -0.559 54.264 54.840 -0.028 0.000 0.820 213 L CB 2.088 44.119 42.059 -0.047 0.000 1.270 213 L HN 0.328 nan 8.230 nan 0.000 0.415 214 S N 2.566 118.325 115.700 0.098 0.000 2.472 214 S HA 0.599 5.068 4.470 -0.001 0.000 0.303 214 S C -1.684 173.077 174.600 0.268 0.000 1.099 214 S CA -0.435 57.850 58.200 0.142 0.000 1.077 214 S CB 1.130 64.377 63.200 0.078 0.000 1.031 214 S HN 0.486 nan 8.310 nan 0.000 0.487 215 W N 6.587 127.919 121.300 0.054 0.000 2.715 215 W HA 0.694 5.354 4.660 -0.001 0.000 0.331 215 W C -2.110 174.443 176.519 0.056 0.000 1.031 215 W CA -1.522 55.864 57.345 0.069 0.000 1.237 215 W CB 0.660 30.162 29.460 0.070 0.000 1.378 215 W HN 0.581 nan 8.180 nan 0.000 0.454 216 I N 6.054 126.631 120.570 0.012 0.000 2.498 216 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 216 I C -0.267 175.754 176.117 -0.159 0.000 1.032 216 I CA -0.990 60.201 61.300 -0.182 0.000 1.073 216 I CB 2.139 40.114 38.000 -0.041 0.000 1.251 216 I HN 0.211 nan 8.210 nan 0.000 0.426 217 E N 5.680 125.708 120.200 -0.286 0.000 2.145 217 E HA 0.324 4.673 4.350 -0.001 0.000 0.270 217 E C -1.056 175.497 176.600 -0.079 0.000 0.906 217 E CA -0.453 55.886 56.400 -0.102 0.000 0.761 217 E CB 2.757 32.346 29.700 -0.185 0.000 1.116 217 E HN 0.529 nan 8.360 nan 0.000 0.408 218 E N 2.961 123.161 120.200 -0.001 0.000 2.176 218 E HA 0.291 4.640 4.350 -0.001 0.000 0.267 218 E C -1.110 175.485 176.600 -0.007 0.000 0.893 218 E CA -0.563 55.822 56.400 -0.026 0.000 0.761 218 E CB 0.967 30.651 29.700 -0.027 0.000 1.133 218 E HN 0.160 nan 8.360 nan 0.000 0.409 219 K N 2.882 123.265 120.400 -0.029 0.000 2.507 219 K HA 0.593 4.912 4.320 -0.001 0.000 0.252 219 K C -0.822 175.760 176.600 -0.031 0.000 0.943 219 K CA -0.728 55.546 56.287 -0.021 0.000 0.808 219 K CB 2.065 34.549 32.500 -0.027 0.000 1.142 219 K HN 0.665 nan 8.250 nan 0.000 0.426 220 G N 2.725 111.508 108.800 -0.027 0.000 2.608 220 G HA2 0.497 4.457 3.960 -0.001 0.000 0.291 220 G HA3 0.497 4.457 3.960 -0.001 0.000 0.291 220 G C -3.229 171.657 174.900 -0.024 0.000 1.425 220 G CA -1.010 44.074 45.100 -0.027 0.000 0.787 220 G HN 0.180 nan 8.290 nan 0.000 0.484 221 P HA 0.399 nan 4.420 nan 0.000 0.277 221 P C 0.897 178.186 177.300 -0.019 0.000 1.240 221 P CA 1.197 64.286 63.100 -0.019 0.000 0.798 221 P CB 1.298 32.988 31.700 -0.016 0.000 0.979 222 G N 1.017 109.807 108.800 -0.018 0.000 2.168 222 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.263 222 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.263 222 G C -0.245 174.643 174.900 -0.020 0.000 0.977 222 G CA -0.171 44.918 45.100 -0.017 0.000 0.659 222 G HN 0.465 nan 8.290 nan 0.000 0.533 223 L N 0.719 121.928 121.223 -0.023 0.000 2.255 223 L HA 0.618 4.957 4.340 -0.001 0.000 0.289 223 L C 1.010 177.859 176.870 -0.035 0.000 1.046 223 L CA -0.253 54.571 54.840 -0.027 0.000 0.816 223 L CB 1.077 43.117 42.059 -0.031 0.000 1.197 223 L HN 0.258 nan 8.230 nan 0.000 0.427 224 K N 3.860 124.240 120.400 -0.033 0.000 2.378 224 K HA 0.159 4.478 4.320 -0.001 0.000 0.288 224 K C 0.370 176.912 176.600 -0.096 0.000 1.057 224 K CA -0.352 55.907 56.287 -0.047 0.000 0.971 224 K CB 0.012 32.493 32.500 -0.031 0.000 0.975 224 K HN 0.621 nan 8.250 nan 0.000 0.475 225 R N 2.874 123.309 120.500 -0.109 0.000 2.730 225 R HA -0.065 4.275 4.340 -0.001 0.000 0.327 225 R C -0.676 175.430 176.300 -0.323 0.000 0.825 225 R CA 0.837 56.818 56.100 -0.199 0.000 1.130 225 R CB -0.275 29.988 30.300 -0.063 0.000 0.883 225 R HN 0.906 nan 8.270 nan 0.000 0.407 226 N N 2.117 120.458 118.700 -0.598 0.000 2.494 226 N HA 0.349 5.089 4.740 -0.001 0.000 0.270 226 N C -1.386 173.588 175.510 -0.893 0.000 1.285 226 N CA -0.811 51.863 53.050 -0.626 0.000 0.812 226 N CB 1.861 40.059 38.487 -0.482 0.000 1.557 226 N HN 0.421 nan 8.380 nan 0.000 0.487 227 R N 1.004 121.064 120.500 -0.733 0.000 2.599 227 R HA 0.533 4.872 4.340 -0.001 0.000 0.295 227 R C -1.473 174.452 176.300 -0.625 0.000 0.963 227 R CA -0.433 55.420 56.100 -0.411 0.000 0.883 227 R CB 1.048 31.324 30.300 -0.041 0.000 1.171 227 R HN 0.578 nan 8.270 nan 0.000 0.450 228 Y N 3.870 124.181 120.300 0.019 0.000 2.457 228 Y HA 0.526 5.075 4.550 -0.001 0.000 0.343 228 Y C -0.683 175.223 175.900 0.010 0.000 0.994 228 Y CA -0.913 57.191 58.100 0.007 0.000 1.031 228 Y CB 2.271 40.723 38.460 -0.014 0.000 1.246 228 Y HN 0.438 nan 8.280 nan 0.000 0.449 229 L N 2.130 123.411 121.223 0.096 0.000 2.493 229 L HA 0.831 5.170 4.340 -0.001 0.000 0.265 229 L C -1.347 175.404 176.870 -0.198 0.000 0.954 229 L CA -0.222 54.562 54.840 -0.093 0.000 0.844 229 L CB 2.158 44.161 42.059 -0.092 0.000 1.302 229 L HN 0.606 nan 8.230 nan 0.000 0.405 230 S N 3.837 119.327 115.700 -0.350 0.000 2.720 230 S HA 0.725 5.194 4.470 -0.001 0.000 0.278 230 S C -1.649 172.830 174.600 -0.203 0.000 1.172 230 S CA -0.341 57.739 58.200 -0.199 0.000 1.019 230 S CB 0.600 63.781 63.200 -0.032 0.000 1.049 230 S HN 0.421 nan 8.310 nan 0.000 0.483 231 F N 3.782 123.808 119.950 0.127 0.000 2.495 231 F HA 0.557 5.083 4.527 -0.002 0.000 0.327 231 F C 0.166 175.965 175.800 -0.003 0.000 1.103 231 F CA -0.824 57.134 58.000 -0.070 0.000 0.949 231 F CB 1.465 40.448 39.000 -0.028 0.000 1.142 231 F HN 0.500 nan 8.300 nan 0.000 0.457 232 H N 2.906 121.746 119.070 -0.383 0.000 2.489 232 H HA 0.621 5.177 4.556 -0.001 0.000 0.343 232 H C -0.960 173.988 175.328 -0.633 0.000 1.086 232 H CA -1.310 54.525 56.048 -0.355 0.000 1.198 232 H CB 1.152 30.830 29.762 -0.141 0.000 1.490 232 H HN 0.323 nan 8.280 nan 0.000 0.504 233 F N -0.094 119.957 119.950 0.169 0.000 2.639 233 F HA 0.435 4.962 4.527 -0.001 0.000 0.339 233 F C 1.699 177.537 175.800 0.062 0.000 1.071 233 F CA -0.861 57.199 58.000 0.098 0.000 0.994 233 F CB 0.439 39.489 39.000 0.084 0.000 1.341 233 F HN 0.500 nan 8.300 nan 0.000 0.498 234 K N -0.463 120.092 120.400 0.259 0.000 2.209 234 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 234 K C 1.543 178.215 176.600 0.119 0.000 1.048 234 K CA 1.956 58.326 56.287 0.139 0.000 0.940 234 K CB -1.432 31.129 32.500 0.102 0.000 0.729 234 K HN 0.659 nan 8.250 nan 0.000 0.451 235 S N -1.710 114.081 115.700 0.152 0.000 2.446 235 S HA 0.432 4.902 4.470 -0.001 0.000 0.225 235 S C 1.244 175.906 174.600 0.104 0.000 1.016 235 S CA 0.300 58.558 58.200 0.096 0.000 0.943 235 S CB 0.188 63.416 63.200 0.047 0.000 0.786 235 S HN 1.223 nan 8.310 nan 0.000 0.508 236 G N 0.454 109.354 108.800 0.168 0.000 2.333 236 G HA2 0.432 4.391 3.960 -0.001 0.000 0.288 236 G HA3 0.432 4.391 3.960 -0.001 0.000 0.288 236 G C -1.415 173.604 174.900 0.200 0.000 1.286 236 G CA -0.327 44.850 45.100 0.129 0.000 0.865 236 G HN 0.754 nan 8.290 nan 0.000 0.506 237 S N -1.463 114.306 115.700 0.114 0.000 2.667 237 S HA 0.826 5.295 4.470 -0.001 0.000 0.292 237 S C -1.422 173.303 174.600 0.208 0.000 1.126 237 S CA -0.823 57.431 58.200 0.089 0.000 0.881 237 S CB 2.257 65.274 63.200 -0.305 0.000 1.132 237 S HN 1.609 nan 8.310 nan 0.000 0.492 238 L N 0.685 122.075 121.223 0.278 0.000 2.415 238 L HA 0.745 5.084 4.340 -0.001 0.000 0.268 238 L C 0.565 177.547 176.870 0.187 0.000 0.984 238 L CA 0.190 55.196 54.840 0.276 0.000 0.853 238 L CB 0.744 43.063 42.059 0.433 0.000 1.215 238 L HN 1.058 nan 8.230 nan 0.000 0.419 239 E N 3.717 123.995 120.200 0.129 0.000 2.250 239 E HA 0.201 4.550 4.350 -0.001 0.000 0.192 239 E C 0.088 176.729 176.600 0.068 0.000 0.986 239 E CA 0.930 57.388 56.400 0.096 0.000 0.849 239 E CB -0.231 29.518 29.700 0.081 0.000 0.797 239 E HN 0.763 nan 8.360 nan 0.000 0.482 240 N N -0.851 117.891 118.700 0.070 0.000 2.284 240 N HA 0.463 5.202 4.740 -0.001 0.000 0.289 240 N C -1.138 174.393 175.510 0.035 0.000 1.179 240 N CA -0.702 52.373 53.050 0.042 0.000 0.774 240 N CB 2.499 40.998 38.487 0.021 0.000 1.548 240 N HN 0.038 nan 8.380 nan 0.000 0.473 241 V N 2.374 122.289 119.914 0.001 0.000 2.555 241 V HA 0.217 4.336 4.120 -0.001 0.000 0.286 241 V C -1.457 174.514 176.094 -0.207 0.000 1.044 241 V CA -0.836 61.386 62.300 -0.130 0.000 1.026 241 V CB 0.452 32.233 31.823 -0.070 0.000 0.981 241 V HN 0.642 nan 8.190 nan 0.000 0.480 242 P HA 0.133 nan 4.420 nan 0.000 0.277 242 P C -0.465 176.702 177.300 -0.222 0.000 1.271 242 P CA -0.729 62.227 63.100 -0.240 0.000 0.795 242 P CB 0.454 32.006 31.700 -0.247 0.000 1.101 243 N N 0.555 119.179 118.700 -0.128 0.000 2.434 243 N HA 0.048 4.787 4.740 -0.001 0.000 0.268 243 N C 0.305 175.755 175.510 -0.101 0.000 1.256 243 N CA 0.090 53.087 53.050 -0.088 0.000 0.914 243 N CB -0.255 38.203 38.487 -0.047 0.000 1.088 243 N HN 0.220 nan 8.380 nan 0.000 0.478 244 V N 1.193 121.053 119.914 -0.089 0.000 2.991 244 V HA 0.607 4.727 4.120 -0.001 0.000 0.355 244 V C 0.804 176.897 176.094 -0.001 0.000 1.384 244 V CA 0.091 62.357 62.300 -0.057 0.000 1.171 244 V CB -0.375 31.402 31.823 -0.077 0.000 1.190 244 V HN 0.789 nan 8.190 nan 0.000 0.540 245 G N 0.069 108.869 108.800 0.001 0.000 2.796 245 G HA2 0.010 3.969 3.960 -0.001 0.000 0.571 245 G HA3 0.010 3.969 3.960 -0.001 0.000 0.571 245 G C -0.542 174.378 174.900 0.033 0.000 1.370 245 G CA -0.183 44.928 45.100 0.020 0.000 0.856 245 G HN 1.463 nan 8.290 nan 0.000 0.538 246 V N 0.943 120.881 119.914 0.040 0.000 2.644 246 V HA 0.578 4.697 4.120 -0.001 0.000 0.295 246 V C 0.710 176.844 176.094 0.066 0.000 1.053 246 V CA -0.961 61.370 62.300 0.051 0.000 0.987 246 V CB 1.287 33.137 31.823 0.045 0.000 1.006 246 V HN 0.849 nan 8.190 nan 0.000 0.472 247 N N 4.106 122.855 118.700 0.081 0.000 2.407 247 N HA 0.270 5.009 4.740 -0.001 0.000 0.250 247 N C -0.137 175.422 175.510 0.082 0.000 1.236 247 N CA 0.544 53.649 53.050 0.092 0.000 0.879 247 N CB 0.673 39.226 38.487 0.109 0.000 1.088 247 N HN 0.914 nan 8.380 nan 0.000 0.450 248 K N 1.082 121.528 120.400 0.077 0.000 2.535 248 K HA 0.328 4.647 4.320 -0.001 0.000 0.253 248 K C 0.081 176.720 176.600 0.065 0.000 0.953 248 K CA -0.782 55.545 56.287 0.067 0.000 0.863 248 K CB -0.201 32.333 32.500 0.057 0.000 1.111 248 K HN 0.629 nan 8.250 nan 0.000 0.431 249 N N 1.651 120.396 118.700 0.075 0.000 2.716 249 N HA -0.221 4.518 4.740 -0.001 0.000 0.250 249 N C 1.183 176.743 175.510 0.083 0.000 1.033 249 N CA 1.082 54.176 53.050 0.072 0.000 0.727 249 N CB -1.379 37.108 38.487 0.000 0.000 0.950 249 N HN 0.968 nan 8.380 nan 0.000 0.541 250 I N -3.589 117.036 120.570 0.092 0.000 2.194 250 I HA -0.275 3.894 4.170 -0.001 0.000 0.246 250 I C 1.896 177.988 176.117 -0.042 0.000 1.093 250 I CA 1.494 62.803 61.300 0.014 0.000 1.355 250 I CB -0.514 37.474 38.000 -0.020 0.000 1.046 250 I HN -0.048 nan 8.210 nan 0.000 0.413 251 F N 1.023 120.991 119.950 0.029 0.000 2.075 251 F HA -0.185 4.341 4.527 -0.001 0.000 0.297 251 F C 2.413 178.220 175.800 0.011 0.000 1.113 251 F CA 1.952 59.961 58.000 0.014 0.000 1.218 251 F CB -0.711 38.292 39.000 0.005 0.000 0.984 251 F HN 0.130 nan 8.300 nan 0.000 0.472 252 L N 0.742 122.073 121.223 0.179 0.000 2.042 252 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 252 L C 2.071 178.978 176.870 0.060 0.000 1.076 252 L CA 1.887 56.774 54.840 0.078 0.000 0.749 252 L CB -0.859 41.160 42.059 -0.067 0.000 0.893 252 L HN 0.035 nan 8.230 nan 0.000 0.432 253 K N -0.658 119.769 120.400 0.045 0.000 2.103 253 K HA -0.236 4.084 4.320 -0.001 0.000 0.207 253 K C 1.848 178.486 176.600 0.063 0.000 1.048 253 K CA 1.682 57.997 56.287 0.047 0.000 0.930 253 K CB -0.286 32.237 32.500 0.039 0.000 0.716 253 K HN 0.495 nan 8.250 nan 0.000 0.444 254 D N 0.569 120.999 120.400 0.049 0.000 2.149 254 D HA -0.184 4.455 4.640 -0.001 0.000 0.201 254 D C 2.036 178.385 176.300 0.082 0.000 0.972 254 D CA 0.972 55.018 54.000 0.076 0.000 0.835 254 D CB 0.152 40.969 40.800 0.028 0.000 0.966 254 D HN 0.157 nan 8.370 nan 0.000 0.476 255 Q N -0.039 119.806 119.800 0.076 0.000 2.135 255 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 255 Q C 1.885 177.971 176.000 0.143 0.000 0.981 255 Q CA 1.635 57.503 55.803 0.108 0.000 0.856 255 Q CB -0.184 28.655 28.738 0.168 0.000 0.902 255 Q HN 0.241 nan 8.270 nan 0.000 0.425 256 N N 0.109 118.875 118.700 0.110 0.000 2.120 256 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 256 N C 1.618 177.175 175.510 0.078 0.000 1.024 256 N CA 1.534 54.637 53.050 0.089 0.000 0.852 256 N CB -0.169 38.365 38.487 0.079 0.000 1.003 256 N HN 0.324 nan 8.380 nan 0.000 0.424 257 I N -0.506 120.134 120.570 0.117 0.000 2.208 257 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 257 I C 1.826 177.994 176.117 0.085 0.000 1.097 257 I CA 0.874 62.288 61.300 0.191 0.000 1.363 257 I CB -0.379 37.754 38.000 0.221 0.000 1.051 257 I HN 0.173 nan 8.210 nan 0.000 0.413 258 F N 1.372 121.147 119.950 -0.292 0.000 2.075 258 F HA -0.202 4.324 4.527 -0.001 0.000 0.297 258 F C 2.370 178.028 175.800 -0.236 0.000 1.113 258 F CA 1.619 59.343 58.000 -0.460 0.000 1.218 258 F CB -0.533 38.144 39.000 -0.539 0.000 0.984 258 F HN -0.238 nan 8.300 nan 0.000 0.472 259 V N 0.440 120.235 119.914 -0.198 0.000 2.490 259 V HA -0.324 3.795 4.120 -0.001 0.000 0.250 259 V C 2.312 178.199 176.094 -0.346 0.000 1.061 259 V CA 2.170 64.281 62.300 -0.315 0.000 1.064 259 V CB -0.802 30.959 31.823 -0.103 0.000 0.670 259 V HN 0.429 nan 8.190 nan 0.000 0.461 260 Q N -0.439 119.229 119.800 -0.220 0.000 2.170 260 Q HA -0.220 4.119 4.340 -0.001 0.000 0.203 260 Q C 2.330 178.212 176.000 -0.195 0.000 0.976 260 Q CA 1.429 57.084 55.803 -0.246 0.000 0.858 260 Q CB -0.126 28.449 28.738 -0.271 0.000 0.907 260 Q HN 0.626 nan 8.270 nan 0.000 0.433 261 K N 0.441 120.778 120.400 -0.105 0.000 2.025 261 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 261 K C 2.069 178.487 176.600 -0.304 0.000 1.049 261 K CA 0.857 57.092 56.287 -0.086 0.000 0.933 261 K CB -0.106 32.355 32.500 -0.065 0.000 0.714 261 K HN 0.142 nan 8.250 nan 0.000 0.438 262 L N 1.008 121.867 121.223 -0.607 0.000 2.137 262 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 262 L C 1.934 178.613 176.870 -0.318 0.000 1.085 262 L CA 1.189 55.619 54.840 -0.684 0.000 0.760 262 L CB -0.419 41.006 42.059 -1.056 0.000 0.893 262 L HN 0.241 nan 8.230 nan 0.000 0.434 263 L N -0.555 120.515 121.223 -0.255 0.000 2.611 263 L HA 0.173 4.512 4.340 -0.001 0.000 0.229 263 L C 1.382 178.177 176.870 -0.125 0.000 1.137 263 L CA 0.321 55.069 54.840 -0.154 0.000 0.901 263 L CB -0.356 41.566 42.059 -0.228 0.000 1.098 263 L HN 0.453 nan 8.230 nan 0.000 0.456 264 G N -0.025 108.705 108.800 -0.116 0.000 2.203 264 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.263 264 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.263 264 G C 0.645 175.491 174.900 -0.090 0.000 1.012 264 G CA 0.748 45.812 45.100 -0.060 0.000 0.749 264 G HN 0.344 nan 8.290 nan 0.000 0.512 265 Q N -1.703 117.974 119.800 -0.204 0.000 2.444 265 Q HA 0.408 4.748 4.340 -0.001 0.000 0.206 265 Q C 0.728 176.464 176.000 -0.440 0.000 0.948 265 Q CA 0.552 56.162 55.803 -0.321 0.000 0.946 265 Q CB -0.022 28.468 28.738 -0.413 0.000 1.027 265 Q HN 0.629 nan 8.270 nan 0.000 0.513 266 F N 0.348 120.275 119.950 -0.038 0.000 2.470 266 F HA 0.505 5.031 4.527 -0.001 0.000 0.329 266 F C 1.047 176.840 175.800 -0.011 0.000 1.072 266 F CA -1.380 56.609 58.000 -0.019 0.000 0.989 266 F CB 1.304 40.300 39.000 -0.007 0.000 1.193 266 F HN -0.010 nan 8.300 nan 0.000 0.481 267 S N 0.734 116.571 115.700 0.229 0.000 2.632 267 S HA 0.432 4.901 4.470 -0.001 0.000 0.267 267 S C 1.004 175.659 174.600 0.092 0.000 1.276 267 S CA 0.012 58.280 58.200 0.114 0.000 0.998 267 S CB 1.322 64.570 63.200 0.080 0.000 0.953 267 S HN 0.783 nan 8.310 nan 0.000 0.547 268 E N 1.772 122.006 120.200 0.055 0.000 2.051 268 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 268 E C 2.398 179.006 176.600 0.014 0.000 0.991 268 E CA 2.349 58.770 56.400 0.035 0.000 0.799 268 E CB -1.964 27.751 29.700 0.025 0.000 0.748 268 E HN 1.041 nan 8.360 nan 0.000 0.449 269 K N 0.894 121.300 120.400 0.011 0.000 2.059 269 K HA -0.284 4.036 4.320 -0.001 0.000 0.212 269 K C 2.187 178.775 176.600 -0.020 0.000 1.050 269 K CA 2.053 58.336 56.287 -0.007 0.000 0.927 269 K CB -0.909 31.589 32.500 -0.003 0.000 0.714 269 K HN 0.727 nan 8.250 nan 0.000 0.447 270 E N 0.095 120.295 120.200 -0.001 0.000 2.028 270 E HA -0.024 4.325 4.350 -0.001 0.000 0.191 270 E C 2.269 178.817 176.600 -0.087 0.000 0.988 270 E CA 1.199 57.577 56.400 -0.036 0.000 0.799 270 E CB -0.224 29.484 29.700 0.015 0.000 0.755 270 E HN 0.464 nan 8.360 nan 0.000 0.447 271 L N 0.738 121.931 121.223 -0.051 0.000 2.079 271 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 271 L C 2.557 179.376 176.870 -0.084 0.000 1.081 271 L CA 0.964 55.775 54.840 -0.049 0.000 0.752 271 L CB -0.510 41.570 42.059 0.035 0.000 0.896 271 L HN 0.165 nan 8.230 nan 0.000 0.433 272 A N 0.159 122.932 122.820 -0.079 0.000 1.877 272 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 272 A C 2.577 180.078 177.584 -0.139 0.000 1.186 272 A CA 1.784 53.752 52.037 -0.115 0.000 0.620 272 A CB -0.794 18.158 19.000 -0.079 0.000 0.822 272 A HN 0.389 nan 8.150 nan 0.000 0.443 273 A N -0.578 122.174 122.820 -0.113 0.000 1.908 273 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 273 A C 2.053 179.553 177.584 -0.141 0.000 1.181 273 A CA 1.919 53.885 52.037 -0.118 0.000 0.627 273 A CB -0.563 18.377 19.000 -0.099 0.000 0.818 273 A HN 0.670 nan 8.150 nan 0.000 0.445 274 E N -0.437 119.676 120.200 -0.146 0.000 2.047 274 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 274 E C 2.144 178.640 176.600 -0.173 0.000 0.987 274 E CA 1.383 57.697 56.400 -0.142 0.000 0.799 274 E CB -0.142 29.490 29.700 -0.113 0.000 0.752 274 E HN 0.620 nan 8.360 nan 0.000 0.449 275 K N 1.132 121.358 120.400 -0.290 0.000 2.032 275 K HA -0.258 4.061 4.320 -0.001 0.000 0.209 275 K C 2.240 178.613 176.600 -0.379 0.000 1.048 275 K CA 1.892 57.830 56.287 -0.582 0.000 0.927 275 K CB -0.131 31.842 32.500 -0.878 0.000 0.712 275 K HN -0.074 nan 8.250 nan 0.000 0.441 276 K N 0.829 121.071 120.400 -0.262 0.000 2.063 276 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 276 K C 2.333 178.869 176.600 -0.106 0.000 1.048 276 K CA 1.608 57.791 56.287 -0.174 0.000 0.928 276 K CB -0.174 32.237 32.500 -0.147 0.000 0.713 276 K HN 0.105 nan 8.250 nan 0.000 0.442 277 R N 0.722 121.156 120.500 -0.110 0.000 2.075 277 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 277 R C 2.260 178.549 176.300 -0.019 0.000 1.126 277 R CA 1.573 57.636 56.100 -0.063 0.000 0.963 277 R CB -0.301 29.933 30.300 -0.111 0.000 0.858 277 R HN 0.260 nan 8.270 nan 0.000 0.435 278 I N 1.217 121.762 120.570 -0.041 0.000 2.163 278 I HA -0.329 3.840 4.170 -0.001 0.000 0.243 278 I C 2.317 178.484 176.117 0.084 0.000 1.085 278 I CA 1.324 62.652 61.300 0.047 0.000 1.347 278 I CB -0.311 37.794 38.000 0.174 0.000 1.044 278 I HN 0.244 nan 8.210 nan 0.000 0.408 279 L N -0.200 121.047 121.223 0.039 0.000 2.083 279 L HA -0.267 4.073 4.340 -0.001 0.000 0.209 279 L C 2.730 179.642 176.870 0.071 0.000 1.083 279 L CA 1.454 56.327 54.840 0.055 0.000 0.752 279 L CB -1.025 41.020 42.059 -0.023 0.000 0.899 279 L HN 0.356 nan 8.230 nan 0.000 0.433 280 H N -0.286 118.762 119.070 -0.036 0.000 2.353 280 H HA -0.204 4.351 4.556 -0.001 0.000 0.298 280 H C 2.303 177.617 175.328 -0.024 0.000 1.103 280 H CA 2.170 58.197 56.048 -0.034 0.000 1.293 280 H CB -0.218 29.513 29.762 -0.052 0.000 1.372 280 H HN 0.314 nan 8.280 nan 0.000 0.501 281 C N -0.261 119.003 119.300 -0.061 0.000 2.476 281 C HA -0.006 4.453 4.460 -0.001 0.000 0.278 281 C C 3.019 177.942 174.990 -0.112 0.000 1.274 281 C CA 0.611 59.549 59.018 -0.134 0.000 1.713 281 C CB -1.094 26.608 27.740 -0.062 0.000 2.039 281 C HN 0.538 nan 8.230 nan 0.000 0.484 282 L N 1.203 122.428 121.223 0.003 0.000 2.013 282 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 282 L C 2.829 179.707 176.870 0.012 0.000 1.073 282 L CA 1.938 56.822 54.840 0.073 0.000 0.753 282 L CB -1.282 40.908 42.059 0.218 0.000 0.890 282 L HN 0.538 nan 8.230 nan 0.000 0.432 283 G N -0.062 108.738 108.800 -0.001 0.000 2.476 283 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 283 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 283 G C 1.623 176.472 174.900 -0.085 0.000 1.164 283 G CA 0.801 45.889 45.100 -0.020 0.000 0.768 283 G HN 0.232 nan 8.290 nan 0.000 0.560 284 L N 0.593 121.707 121.223 -0.182 0.000 2.017 284 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 284 L C 3.487 180.285 176.870 -0.120 0.000 1.073 284 L CA 1.097 55.840 54.840 -0.163 0.000 0.745 284 L CB -0.507 41.419 42.059 -0.221 0.000 0.894 284 L HN 0.334 nan 8.230 nan 0.000 0.432 285 A N -0.179 122.498 122.820 -0.238 0.000 1.927 285 A HA -0.330 3.989 4.320 -0.001 0.000 0.220 285 A C 2.172 179.565 177.584 -0.319 0.000 1.185 285 A CA 2.355 54.110 52.037 -0.469 0.000 0.639 285 A CB -0.615 17.573 19.000 -1.354 0.000 0.820 285 A HN 0.495 nan 8.150 nan 0.000 0.451 286 E N -0.917 119.210 120.200 -0.122 0.000 2.028 286 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 286 E C 2.331 178.938 176.600 0.013 0.000 0.988 286 E CA 1.799 58.256 56.400 0.095 0.000 0.799 286 E CB -0.281 29.524 29.700 0.176 0.000 0.755 286 E HN 0.640 nan 8.360 nan 0.000 0.447 287 E N 0.622 120.819 120.200 -0.004 0.000 2.130 287 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 287 E C 1.835 178.451 176.600 0.028 0.000 0.998 287 E CA 1.793 58.194 56.400 0.001 0.000 0.806 287 E CB -0.953 28.734 29.700 -0.021 0.000 0.738 287 E HN 0.435 nan 8.360 nan 0.000 0.459 288 I N 0.173 120.761 120.570 0.030 0.000 2.202 288 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 288 I C 2.999 179.138 176.117 0.037 0.000 1.091 288 I CA 1.811 63.168 61.300 0.095 0.000 1.368 288 I CB -0.206 37.880 38.000 0.144 0.000 1.058 288 I HN 0.367 nan 8.210 nan 0.000 0.410 289 Q N 1.428 121.130 119.800 -0.165 0.000 2.096 289 Q HA -0.292 4.048 4.340 -0.001 0.000 0.204 289 Q C 2.534 178.370 176.000 -0.272 0.000 0.982 289 Q CA 2.753 58.193 55.803 -0.606 0.000 0.850 289 Q CB -0.099 28.201 28.738 -0.729 0.000 0.901 289 Q HN 0.495 nan 8.270 nan 0.000 0.422 290 K N 0.300 120.642 120.400 -0.097 0.000 1.977 290 K HA -0.252 4.067 4.320 -0.001 0.000 0.218 290 K C 1.782 178.420 176.600 0.062 0.000 1.051 290 K CA 1.768 58.050 56.287 -0.008 0.000 0.953 290 K CB -1.795 30.725 32.500 0.033 0.000 0.727 290 K HN 0.444 nan 8.250 nan 0.000 0.445 291 Y N 0.547 120.826 120.300 -0.034 0.000 2.081 291 Y HA -0.200 4.349 4.550 -0.001 0.000 0.280 291 Y C 2.895 178.799 175.900 0.006 0.000 1.163 291 Y CA 1.396 59.492 58.100 -0.007 0.000 1.135 291 Y CB -1.074 37.390 38.460 0.005 0.000 0.970 291 Y HN 0.562 nan 8.280 nan 0.000 0.498 292 C N -0.402 118.933 119.300 0.058 0.000 2.385 292 C HA 0.162 4.621 4.460 -0.001 0.000 0.312 292 C C 2.015 177.004 174.990 -0.002 0.000 1.472 292 C CA 1.328 60.373 59.018 0.045 0.000 1.775 292 C CB -2.359 25.545 27.740 0.274 0.000 1.662 292 C HN 0.703 nan 8.230 nan 0.000 0.583 293 C N -0.447 118.823 119.300 -0.050 0.000 3.177 293 C HA 0.782 5.242 4.460 -0.001 0.000 0.264 293 C C 0.711 175.675 174.990 -0.043 0.000 2.151 293 C CA 0.553 59.547 59.018 -0.041 0.000 1.254 293 C CB -0.990 26.731 27.740 -0.032 0.000 2.264 293 C HN 1.086 nan 8.230 nan 0.000 0.571 294 S N 0.000 115.655 115.700 -0.074 0.000 2.498 294 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 294 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 294 S CB 0.000 63.216 63.200 0.027 0.000 0.593 294 S HN 0.000 nan 8.310 nan 0.000 0.517