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 1p9u_1_F DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 G N 1.101 109.892 108.800 -0.014 0.000 2.667 2 G HA2 0.521 4.482 3.960 0.000 0.000 0.294 2 G HA3 0.521 4.482 3.960 0.000 0.000 0.294 2 G C -1.957 172.948 174.900 0.010 0.000 1.467 2 G CA -0.739 44.358 45.100 -0.006 0.000 0.852 2 G HN 0.385 nan 8.290 nan 0.000 0.521 3 L N 2.279 123.501 121.223 -0.002 0.000 2.312 3 L HA 0.621 4.961 4.340 0.000 0.000 0.287 3 L C 0.758 177.702 176.870 0.123 0.000 1.091 3 L CA -0.533 54.293 54.840 -0.022 0.000 0.846 3 L CB -0.355 41.592 42.059 -0.186 0.000 1.219 3 L HN 0.608 nan 8.230 nan 0.000 0.439 4 R N 3.053 123.703 120.500 0.251 0.000 2.744 4 R HA 0.546 4.886 4.340 0.000 0.000 0.279 4 R C -0.889 175.671 176.300 0.434 0.000 0.977 4 R CA -1.104 55.212 56.100 0.359 0.000 0.906 4 R CB 1.084 31.504 30.300 0.201 0.000 1.197 4 R HN 0.117 nan 8.270 nan 0.000 0.463 5 K N 3.031 123.628 120.400 0.329 0.000 2.451 5 K HA 0.135 4.455 4.320 0.000 0.000 0.280 5 K C -0.037 176.600 176.600 0.062 0.000 1.020 5 K CA 0.535 56.852 56.287 0.050 0.000 1.008 5 K CB 0.473 32.898 32.500 -0.124 0.000 0.917 5 K HN 0.622 nan 8.250 nan 0.000 0.478 6 M N 1.138 120.758 119.600 0.033 0.000 2.716 6 M HA 0.565 5.045 4.480 0.000 0.000 0.307 6 M C -0.287 176.001 176.300 -0.019 0.000 1.223 6 M CA -1.100 54.220 55.300 0.033 0.000 0.871 6 M CB 2.233 34.868 32.600 0.058 0.000 1.739 6 M HN 0.530 nan 8.290 nan 0.000 0.475 7 A N 0.883 123.699 122.820 -0.006 0.000 2.380 7 A HA 0.647 4.967 4.320 0.000 0.000 0.315 7 A C -1.072 176.514 177.584 0.003 0.000 1.101 7 A CA -0.721 51.291 52.037 -0.042 0.000 0.771 7 A CB 1.351 20.332 19.000 -0.030 0.000 1.287 7 A HN 0.818 nan 8.150 nan 0.000 0.436 8 Q N 0.856 120.654 119.800 -0.002 0.000 2.306 8 Q HA 0.341 4.681 4.340 0.000 0.000 0.241 8 Q C -2.223 173.865 176.000 0.147 0.000 0.948 8 Q CA -1.568 54.277 55.803 0.070 0.000 0.886 8 Q CB 0.263 29.051 28.738 0.083 0.000 1.227 8 Q HN 0.453 nan 8.270 nan 0.000 0.457 9 P HA -0.110 nan 4.420 nan 0.000 0.264 9 P C -0.157 177.228 177.300 0.141 0.000 1.179 9 P CA 0.497 63.660 63.100 0.105 0.000 0.763 9 P CB 0.542 32.278 31.700 0.061 0.000 0.806 10 S N 0.376 116.131 115.700 0.093 0.000 2.539 10 S HA 0.118 4.588 4.470 0.000 0.000 0.221 10 S C 1.985 176.535 174.600 -0.083 0.000 0.987 10 S CA 0.257 58.459 58.200 0.003 0.000 0.929 10 S CB -0.598 62.648 63.200 0.077 0.000 0.832 10 S HN 0.491 nan 8.310 nan 0.000 0.492 11 G N 2.807 111.582 108.800 -0.041 0.000 2.503 11 G HA2 -0.169 3.791 3.960 0.000 0.000 0.221 11 G HA3 -0.169 3.791 3.960 0.000 0.000 0.221 11 G C 1.251 176.103 174.900 -0.079 0.000 1.131 11 G CA 1.058 46.131 45.100 -0.046 0.000 0.756 11 G HN 0.535 nan 8.290 nan 0.000 0.572 12 L N -0.007 121.144 121.223 -0.121 0.000 2.217 12 L HA -0.019 4.321 4.340 0.000 0.000 0.211 12 L C 2.789 179.570 176.870 -0.148 0.000 1.107 12 L CA 0.241 54.998 54.840 -0.138 0.000 0.783 12 L CB -0.085 41.873 42.059 -0.169 0.000 0.919 12 L HN 0.143 nan 8.230 nan 0.000 0.442 13 V N -0.981 118.803 119.914 -0.215 0.000 2.500 13 V HA -0.122 3.998 4.120 0.000 0.000 0.243 13 V C 2.164 178.224 176.094 -0.058 0.000 1.039 13 V CA 0.914 63.126 62.300 -0.148 0.000 1.053 13 V CB -0.260 31.344 31.823 -0.364 0.000 0.695 13 V HN 0.358 nan 8.190 nan 0.000 0.463 14 E N 1.060 121.225 120.200 -0.058 0.000 2.086 14 E HA -0.234 4.116 4.350 0.000 0.000 0.205 14 E C -0.508 176.100 176.600 0.013 0.000 1.027 14 E CA 2.093 58.490 56.400 -0.005 0.000 0.830 14 E CB -1.166 28.534 29.700 -0.001 0.000 0.751 14 E HN 0.546 nan 8.360 nan 0.000 0.456 15 P HA -0.044 nan 4.420 nan 0.000 0.239 15 P C 0.424 177.734 177.300 0.016 0.000 1.184 15 P CA 0.897 64.001 63.100 0.006 0.000 0.760 15 P CB 0.032 31.714 31.700 -0.030 0.000 0.884 16 C N -0.810 118.494 119.300 0.007 0.000 2.780 16 C HA 0.240 4.700 4.460 0.000 0.000 0.267 16 C C 1.171 176.218 174.990 0.095 0.000 1.266 16 C CA -0.377 58.648 59.018 0.011 0.000 1.709 16 C CB -0.574 27.117 27.740 -0.081 0.000 1.975 16 C HN 0.094 nan 8.230 nan 0.000 0.582 17 I N 3.038 123.658 120.570 0.083 0.000 2.416 17 I HA 0.326 4.496 4.170 0.000 0.000 0.288 17 I C 0.290 176.458 176.117 0.084 0.000 1.051 17 I CA 0.423 61.771 61.300 0.081 0.000 1.375 17 I CB 0.188 38.232 38.000 0.073 0.000 1.407 17 I HN 0.066 nan 8.210 nan 0.000 0.516 18 V N 4.674 124.615 119.914 0.045 0.000 3.074 18 V HA 0.654 4.774 4.120 0.000 0.000 0.314 18 V C -0.170 175.887 176.094 -0.063 0.000 1.117 18 V CA -1.258 61.023 62.300 -0.031 0.000 1.014 18 V CB 2.231 33.980 31.823 -0.123 0.000 1.057 18 V HN 0.820 nan 8.190 nan 0.000 0.438 19 R N 1.285 121.718 120.500 -0.112 0.000 2.254 19 R HA 0.746 5.086 4.340 0.000 0.000 0.318 19 R C -1.652 174.577 176.300 -0.118 0.000 1.031 19 R CA -0.346 55.691 56.100 -0.105 0.000 0.905 19 R CB 1.531 31.760 30.300 -0.118 0.000 1.050 19 R HN 0.740 nan 8.270 nan 0.000 0.456 20 V N 4.229 124.105 119.914 -0.063 0.000 2.483 20 V HA 0.380 4.500 4.120 0.000 0.000 0.297 20 V C -0.600 175.525 176.094 0.051 0.000 1.027 20 V CA -0.559 61.735 62.300 -0.009 0.000 0.855 20 V CB 1.667 33.488 31.823 -0.004 0.000 0.995 20 V HN 0.987 nan 8.190 nan 0.000 0.424 21 S N 4.451 120.216 115.700 0.109 0.000 2.570 21 S HA 0.878 5.348 4.470 0.000 0.000 0.286 21 S C -1.423 173.290 174.600 0.188 0.000 1.099 21 S CA -0.727 57.539 58.200 0.110 0.000 0.913 21 S CB 2.386 65.613 63.200 0.044 0.000 1.085 21 S HN 0.777 nan 8.310 nan 0.000 0.480 22 Y N 0.586 120.868 120.300 -0.030 0.000 2.376 22 Y HA 0.511 5.061 4.550 0.000 0.000 0.321 22 Y C 0.590 176.425 175.900 -0.108 0.000 1.189 22 Y CA 0.566 58.573 58.100 -0.154 0.000 1.069 22 Y CB 1.042 39.326 38.460 -0.294 0.000 1.292 22 Y HN 1.526 nan 8.280 nan 0.000 0.430 23 G N 4.334 112.881 108.800 -0.422 0.000 2.622 23 G HA2 -0.400 3.560 3.960 0.000 0.000 0.307 23 G HA3 -0.400 3.560 3.960 0.000 0.000 0.307 23 G C 0.538 175.392 174.900 -0.077 0.000 1.226 23 G CA 0.771 45.748 45.100 -0.205 0.000 0.997 23 G HN 0.686 nan 8.290 nan 0.000 0.551 24 N N 2.348 121.039 118.700 -0.015 0.000 2.270 24 N HA 0.097 4.837 4.740 0.000 0.000 0.198 24 N C -0.012 175.514 175.510 0.027 0.000 1.117 24 N CA 0.113 53.165 53.050 0.002 0.000 0.845 24 N CB -0.098 38.393 38.487 0.006 0.000 0.980 24 N HN 0.427 nan 8.380 nan 0.000 0.486 25 N N 0.446 119.177 118.700 0.052 0.000 2.438 25 N HA 0.264 5.004 4.740 0.000 0.000 0.282 25 N C -0.618 174.925 175.510 0.055 0.000 1.037 25 N CA -0.130 52.963 53.050 0.071 0.000 0.942 25 N CB 2.327 40.887 38.487 0.121 0.000 1.136 25 N HN -0.261 nan 8.380 nan 0.000 0.481 26 V N 3.158 123.086 119.914 0.024 0.000 2.524 26 V HA 0.486 4.606 4.120 0.000 0.000 0.297 26 V C -0.363 175.703 176.094 -0.046 0.000 1.035 26 V CA -0.813 61.478 62.300 -0.016 0.000 0.867 26 V CB 1.027 32.817 31.823 -0.055 0.000 1.004 26 V HN 0.514 nan 8.190 nan 0.000 0.426 27 L N 2.298 123.501 121.223 -0.034 0.000 2.309 27 L HA 0.780 5.120 4.340 0.000 0.000 0.240 27 L C -0.415 176.430 176.870 -0.042 0.000 1.136 27 L CA -0.868 53.947 54.840 -0.041 0.000 0.985 27 L CB 1.184 43.229 42.059 -0.023 0.000 1.572 27 L HN 0.313 nan 8.230 nan 0.000 0.426 28 N N -0.487 118.199 118.700 -0.022 0.000 2.492 28 N HA 0.708 5.448 4.740 0.000 0.000 0.289 28 N C -0.685 174.816 175.510 -0.016 0.000 1.133 28 N CA -0.025 53.024 53.050 -0.003 0.000 0.961 28 N CB 1.929 40.447 38.487 0.052 0.000 1.186 28 N HN 0.974 nan 8.380 nan 0.000 0.493 29 G N 0.093 108.888 108.800 -0.008 0.000 2.619 29 G HA2 0.511 4.471 3.960 0.000 0.000 0.296 29 G HA3 0.511 4.471 3.960 0.000 0.000 0.296 29 G C -1.571 173.344 174.900 0.025 0.000 1.334 29 G CA -0.403 44.691 45.100 -0.010 0.000 0.934 29 G HN 0.352 nan 8.290 nan 0.000 0.476 30 L N 1.185 122.428 121.223 0.033 0.000 2.280 30 L HA 0.656 4.996 4.340 0.000 0.000 0.287 30 L C -1.274 175.621 176.870 0.042 0.000 1.023 30 L CA -1.204 53.626 54.840 -0.016 0.000 0.819 30 L CB 1.015 43.006 42.059 -0.114 0.000 1.212 30 L HN 0.559 nan 8.230 nan 0.000 0.420 31 W N 8.124 129.330 121.300 -0.158 0.000 2.288 31 W HA 0.570 5.230 4.660 0.000 0.000 0.325 31 W C -1.757 174.675 176.519 -0.144 0.000 1.019 31 W CA -1.294 55.975 57.345 -0.128 0.000 1.403 31 W CB 0.435 29.839 29.460 -0.094 0.000 1.226 31 W HN 0.362 nan 8.180 nan 0.000 0.391 32 L N 7.773 128.967 121.223 -0.049 0.000 2.349 32 L HA 0.675 5.015 4.340 0.000 0.000 0.278 32 L C 1.048 177.869 176.870 -0.082 0.000 0.996 32 L CA -0.353 54.376 54.840 -0.185 0.000 0.825 32 L CB 1.361 43.310 42.059 -0.184 0.000 1.243 32 L HN 0.735 nan 8.230 nan 0.000 0.412 33 G N 3.021 111.717 108.800 -0.173 0.000 2.561 33 G HA2 -0.342 3.618 3.960 0.000 0.000 0.289 33 G HA3 -0.342 3.618 3.960 0.000 0.000 0.289 33 G C 0.294 175.209 174.900 0.025 0.000 1.169 33 G CA 0.482 45.542 45.100 -0.067 0.000 0.980 33 G HN 0.908 nan 8.290 nan 0.000 0.550 34 D N 1.766 122.232 120.400 0.110 0.000 2.427 34 D HA 0.252 4.892 4.640 0.000 0.000 0.224 34 D C 0.438 176.846 176.300 0.180 0.000 1.157 34 D CA 0.522 54.635 54.000 0.188 0.000 0.828 34 D CB 0.115 40.980 40.800 0.109 0.000 0.974 34 D HN 0.712 nan 8.370 nan 0.000 0.498 35 E N -0.466 119.855 120.200 0.201 0.000 2.312 35 E HA 0.574 4.924 4.350 0.000 0.000 0.267 35 E C -1.137 175.571 176.600 0.180 0.000 0.894 35 E CA -1.190 55.287 56.400 0.129 0.000 0.773 35 E CB 3.118 32.859 29.700 0.069 0.000 1.241 35 E HN -0.144 nan 8.360 nan 0.000 0.432 36 V N 3.166 123.105 119.914 0.041 0.000 2.483 36 V HA 0.409 4.529 4.120 0.000 0.000 0.297 36 V C -0.565 175.511 176.094 -0.030 0.000 1.027 36 V CA -0.555 61.746 62.300 0.002 0.000 0.855 36 V CB 1.350 33.091 31.823 -0.138 0.000 0.995 36 V HN 0.545 nan 8.190 nan 0.000 0.424 37 I N 5.269 125.846 120.570 0.012 0.000 2.441 37 I HA 0.765 4.935 4.170 0.000 0.000 0.295 37 I C -0.062 176.053 176.117 -0.002 0.000 0.994 37 I CA -0.365 60.949 61.300 0.024 0.000 1.144 37 I CB 1.645 39.726 38.000 0.136 0.000 1.314 37 I HN 0.863 nan 8.210 nan 0.000 0.445 38 C N 3.964 123.225 119.300 -0.064 0.000 3.321 38 C HA 0.597 5.057 4.460 0.000 0.000 0.329 38 C C -3.040 171.810 174.990 -0.234 0.000 1.394 38 C CA -2.145 56.793 59.018 -0.134 0.000 1.291 38 C CB 1.649 29.322 27.740 -0.112 0.000 1.606 38 C HN 0.396 nan 8.230 nan 0.000 0.463 39 P HA 0.218 nan 4.420 nan 0.000 0.267 39 P C 0.750 177.801 177.300 -0.415 0.000 1.209 39 P CA 0.175 62.866 63.100 -0.681 0.000 0.763 39 P CB 0.444 31.444 31.700 -1.167 0.000 0.816 40 R N 4.701 125.062 120.500 -0.231 0.000 2.193 40 R HA -0.175 4.166 4.340 0.000 0.000 0.229 40 R C 1.678 178.016 176.300 0.065 0.000 1.110 40 R CA 1.348 57.396 56.100 -0.087 0.000 0.988 40 R CB -1.038 29.097 30.300 -0.276 0.000 0.871 40 R HN 0.619 nan 8.270 nan 0.000 0.458 41 H N 0.046 119.192 119.070 0.127 0.000 2.568 41 H HA -0.001 4.555 4.556 0.000 0.000 0.281 41 H C 1.642 177.035 175.328 0.108 0.000 1.028 41 H CA 0.793 56.980 56.048 0.233 0.000 1.199 41 H CB -0.021 29.855 29.762 0.191 0.000 1.352 41 H HN 0.181 nan 8.280 nan 0.000 0.605 42 V N 1.235 121.179 119.914 0.050 0.000 2.759 42 V HA -0.160 3.960 4.120 0.000 0.000 0.256 42 V C 1.996 178.142 176.094 0.087 0.000 1.080 42 V CA 0.872 63.232 62.300 0.099 0.000 1.101 42 V CB -0.469 31.381 31.823 0.045 0.000 0.698 42 V HN 0.374 nan 8.190 nan 0.000 0.477 43 I N 0.630 121.203 120.570 0.005 0.000 3.419 43 I HA 0.192 4.362 4.170 0.000 0.000 0.286 43 I C 1.434 177.522 176.117 -0.048 0.000 1.268 43 I CA 0.743 61.904 61.300 -0.230 0.000 1.414 43 I CB -1.338 36.529 38.000 -0.222 0.000 1.074 43 I HN 0.355 nan 8.210 nan 0.000 0.457 44 A N 1.062 123.911 122.820 0.050 0.000 2.488 44 A HA 0.181 4.501 4.320 0.000 0.000 0.249 44 A C 1.589 179.183 177.584 0.017 0.000 1.083 44 A CA 0.578 52.608 52.037 -0.012 0.000 0.768 44 A CB 0.227 19.204 19.000 -0.038 0.000 1.017 44 A HN 0.440 nan 8.150 nan 0.000 0.496 45 S N 0.876 116.572 115.700 -0.008 0.000 2.428 45 S HA -0.035 4.435 4.470 0.000 0.000 0.230 45 S C 0.329 174.926 174.600 -0.006 0.000 1.014 45 S CA 1.215 59.421 58.200 0.010 0.000 0.957 45 S CB -0.038 63.162 63.200 -0.001 0.000 0.784 45 S HN 0.766 nan 8.310 nan 0.000 0.499 46 D N -0.227 120.156 120.400 -0.030 0.000 2.328 46 D HA 0.323 4.963 4.640 0.000 0.000 0.243 46 D C 0.121 176.392 176.300 -0.048 0.000 1.324 46 D CA -0.245 53.736 54.000 -0.031 0.000 0.966 46 D CB 1.087 41.867 40.800 -0.033 0.000 1.324 46 D HN -0.081 nan 8.370 nan 0.000 0.549 47 T N 0.907 115.438 114.554 -0.039 0.000 3.051 47 T HA -0.075 4.275 4.350 0.000 0.000 0.269 47 T C 1.771 176.434 174.700 -0.061 0.000 1.127 47 T CA 1.909 63.972 62.100 -0.062 0.000 1.107 47 T CB 0.052 68.874 68.868 -0.077 0.000 0.898 47 T HN 0.599 nan 8.240 nan 0.000 0.517 48 T N -1.052 113.476 114.554 -0.043 0.000 3.054 48 T HA 0.228 4.578 4.350 0.000 0.000 0.259 48 T C 0.949 175.629 174.700 -0.032 0.000 1.092 48 T CA -0.020 62.060 62.100 -0.033 0.000 1.121 48 T CB 0.340 69.195 68.868 -0.021 0.000 0.912 48 T HN 0.227 nan 8.240 nan 0.000 0.489 49 R N 0.164 120.640 120.500 -0.039 0.000 2.856 49 R HA 0.667 5.007 4.340 0.000 0.000 0.258 49 R C -0.730 175.539 176.300 -0.051 0.000 1.066 49 R CA -0.969 55.109 56.100 -0.038 0.000 1.045 49 R CB 1.569 31.848 30.300 -0.035 0.000 1.178 49 R HN 0.078 nan 8.270 nan 0.000 0.499 50 V N 2.680 122.568 119.914 -0.043 0.000 2.720 50 V HA 0.014 4.134 4.120 0.000 0.000 0.307 50 V C -0.177 175.861 176.094 -0.094 0.000 1.071 50 V CA 0.877 63.148 62.300 -0.049 0.000 1.199 50 V CB 0.031 31.835 31.823 -0.032 0.000 0.900 50 V HN 0.437 nan 8.190 nan 0.000 0.494 51 I N 6.517 127.001 120.570 -0.143 0.000 2.441 51 I HA 0.383 4.553 4.170 0.000 0.000 0.295 51 I C 0.093 176.033 176.117 -0.295 0.000 0.994 51 I CA -0.462 60.656 61.300 -0.303 0.000 1.144 51 I CB 1.588 39.224 38.000 -0.606 0.000 1.314 51 I HN 0.572 nan 8.210 nan 0.000 0.445 52 N N 5.504 124.056 118.700 -0.248 0.000 2.699 52 N HA 0.163 4.903 4.740 0.000 0.000 0.232 52 N C 0.327 175.767 175.510 -0.117 0.000 1.027 52 N CA -0.189 52.792 53.050 -0.115 0.000 0.920 52 N CB 0.510 38.968 38.487 -0.048 0.000 1.148 52 N HN 0.481 nan 8.380 nan 0.000 0.509 53 Y N 1.345 121.657 120.300 0.020 0.000 2.333 53 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 53 Y C 2.242 178.290 175.900 0.248 0.000 1.144 53 Y CA 1.090 59.236 58.100 0.077 0.000 1.228 53 Y CB 0.273 38.636 38.460 -0.161 0.000 0.985 53 Y HN 0.565 nan 8.280 nan 0.000 0.542 54 E N 0.179 120.548 120.200 0.282 0.000 2.047 54 E HA -0.234 4.116 4.350 0.000 0.000 0.191 54 E C 2.201 178.873 176.600 0.120 0.000 0.987 54 E CA 0.960 57.485 56.400 0.208 0.000 0.799 54 E CB -0.189 29.586 29.700 0.124 0.000 0.752 54 E HN 0.409 nan 8.360 nan 0.000 0.449 55 N N 0.273 119.016 118.700 0.073 0.000 2.188 55 N HA -0.163 4.577 4.740 0.000 0.000 0.184 55 N C 1.502 177.028 175.510 0.026 0.000 1.018 55 N CA 0.850 53.919 53.050 0.032 0.000 0.858 55 N CB 0.144 38.635 38.487 0.006 0.000 0.989 55 N HN 0.159 nan 8.380 nan 0.000 0.426 56 E N 0.596 120.818 120.200 0.037 0.000 2.150 56 E HA -0.174 4.176 4.350 0.000 0.000 0.193 56 E C 1.800 178.418 176.600 0.030 0.000 0.985 56 E CA 0.646 57.060 56.400 0.024 0.000 0.814 56 E CB -0.240 29.467 29.700 0.011 0.000 0.752 56 E HN 0.396 nan 8.360 nan 0.000 0.466 57 M N 0.719 120.359 119.600 0.066 0.000 2.156 57 M HA -0.038 4.443 4.480 0.000 0.000 0.264 57 M C 2.104 178.369 176.300 -0.058 0.000 1.067 57 M CA 1.381 56.641 55.300 -0.067 0.000 1.131 57 M CB -0.290 32.174 32.600 -0.226 0.000 1.368 57 M HN -0.173 nan 8.290 nan 0.000 0.416 58 S N 0.077 115.764 115.700 -0.021 0.000 2.400 58 S HA -0.098 4.372 4.470 0.000 0.000 0.232 58 S C 1.678 176.274 174.600 -0.007 0.000 1.025 58 S CA 1.497 59.689 58.200 -0.014 0.000 0.993 58 S CB -0.619 62.581 63.200 -0.000 0.000 0.808 58 S HN 0.763 nan 8.310 nan 0.000 0.478 59 S N 0.159 115.857 115.700 -0.004 0.000 2.572 59 S HA 0.293 4.763 4.470 0.000 0.000 0.228 59 S C 0.201 174.809 174.600 0.012 0.000 0.963 59 S CA -0.489 57.716 58.200 0.007 0.000 0.939 59 S CB -0.089 63.117 63.200 0.011 0.000 0.804 59 S HN 0.157 nan 8.310 nan 0.000 0.480 60 V N 2.573 122.479 119.914 -0.014 0.000 2.715 60 V HA 0.393 4.513 4.120 0.000 0.000 0.299 60 V C -0.208 175.899 176.094 0.023 0.000 1.054 60 V CA -0.282 62.001 62.300 -0.028 0.000 1.077 60 V CB 0.769 32.527 31.823 -0.107 0.000 0.972 60 V HN 0.525 nan 8.190 nan 0.000 0.484 61 R N 6.263 126.786 120.500 0.038 0.000 2.435 61 R HA 0.359 4.699 4.340 0.000 0.000 0.308 61 R C 0.731 177.008 176.300 -0.038 0.000 0.975 61 R CA -0.643 55.425 56.100 -0.054 0.000 0.867 61 R CB 1.366 31.512 30.300 -0.258 0.000 1.171 61 R HN 0.698 nan 8.270 nan 0.000 0.470 62 L N 2.802 124.107 121.223 0.137 0.000 2.089 62 L HA -0.306 4.034 4.340 0.000 0.000 0.213 62 L C 2.528 179.555 176.870 0.262 0.000 1.079 62 L CA 1.663 56.693 54.840 0.316 0.000 0.758 62 L CB -0.710 41.481 42.059 0.221 0.000 0.891 62 L HN 0.751 nan 8.230 nan 0.000 0.433 63 H N -1.130 118.037 119.070 0.162 0.000 2.491 63 H HA -0.089 4.467 4.556 0.000 0.000 0.290 63 H C 1.401 176.769 175.328 0.066 0.000 1.050 63 H CA 1.104 57.215 56.048 0.106 0.000 1.309 63 H CB -0.402 29.389 29.762 0.049 0.000 1.392 63 H HN 0.352 nan 8.280 nan 0.000 0.554 64 N N 0.527 118.963 118.700 -0.439 0.000 2.512 64 N HA -0.006 4.734 4.740 0.000 0.000 0.183 64 N C -0.122 175.203 175.510 -0.307 0.000 1.073 64 N CA 0.120 52.883 53.050 -0.478 0.000 0.911 64 N CB -0.257 37.692 38.487 -0.897 0.000 0.964 64 N HN 0.209 nan 8.380 nan 0.000 0.447 65 F N -0.020 119.947 119.950 0.028 0.000 2.410 65 F HA 0.162 4.689 4.527 0.000 0.000 0.334 65 F C 1.029 176.867 175.800 0.062 0.000 1.134 65 F CA -0.186 57.891 58.000 0.129 0.000 1.227 65 F CB 0.987 40.065 39.000 0.129 0.000 1.194 65 F HN -0.284 nan 8.300 nan 0.000 0.571 66 S N 2.620 118.496 115.700 0.292 0.000 2.789 66 S HA 0.597 5.067 4.470 0.000 0.000 0.286 66 S C -1.486 173.118 174.600 0.007 0.000 1.153 66 S CA -0.570 57.724 58.200 0.157 0.000 1.084 66 S CB 0.581 63.867 63.200 0.142 0.000 1.036 66 S HN 0.341 nan 8.310 nan 0.000 0.484 67 V N 4.984 124.830 119.914 -0.114 0.000 2.444 67 V HA 0.788 4.908 4.120 0.000 0.000 0.294 67 V C -0.167 175.644 176.094 -0.473 0.000 1.022 67 V CA -0.498 61.645 62.300 -0.260 0.000 0.850 67 V CB 1.401 33.061 31.823 -0.272 0.000 0.992 67 V HN 0.940 nan 8.190 nan 0.000 0.426 68 S N 3.617 119.001 115.700 -0.526 0.000 2.588 68 S HA 0.904 5.374 4.470 0.000 0.000 0.275 68 S C -1.099 173.284 174.600 -0.362 0.000 1.130 68 S CA -1.044 56.777 58.200 -0.631 0.000 0.855 68 S CB 2.644 65.166 63.200 -1.129 0.000 1.116 68 S HN 0.544 nan 8.310 nan 0.000 0.472 69 K N 1.157 121.404 120.400 -0.256 0.000 2.656 69 K HA 0.453 4.773 4.320 0.000 0.000 0.241 69 K C -0.834 175.755 176.600 -0.017 0.000 0.967 69 K CA -0.162 56.077 56.287 -0.080 0.000 0.946 69 K CB -0.641 31.880 32.500 0.035 0.000 1.164 69 K HN 0.857 nan 8.250 nan 0.000 0.459 70 N N 4.932 123.629 118.700 -0.005 0.000 2.708 70 N HA -0.245 4.495 4.740 0.000 0.000 0.255 70 N C -0.696 174.845 175.510 0.052 0.000 1.046 70 N CA 0.512 53.582 53.050 0.033 0.000 0.715 70 N CB -0.679 37.840 38.487 0.055 0.000 0.895 70 N HN 0.855 nan 8.380 nan 0.000 0.545 71 N N -3.148 115.577 118.700 0.041 0.000 2.900 71 N HA -0.182 4.558 4.740 0.000 0.000 0.240 71 N C -0.343 175.334 175.510 0.278 0.000 0.953 71 N CA 1.255 54.413 53.050 0.180 0.000 0.950 71 N CB -0.709 37.890 38.487 0.186 0.000 1.102 71 N HN 0.249 nan 8.380 nan 0.000 0.593 72 V N 2.475 122.455 119.914 0.110 0.000 2.427 72 V HA 0.205 4.325 4.120 0.000 0.000 0.268 72 V C 0.362 176.478 176.094 0.036 0.000 1.046 72 V CA 0.029 62.409 62.300 0.133 0.000 0.970 72 V CB -0.085 31.785 31.823 0.078 0.000 1.001 72 V HN 0.005 nan 8.190 nan 0.000 0.476 73 F N 5.516 125.431 119.950 -0.057 0.000 2.404 73 F HA 0.552 5.079 4.527 0.000 0.000 0.345 73 F C 0.280 176.007 175.800 -0.121 0.000 1.110 73 F CA -0.612 57.337 58.000 -0.085 0.000 1.130 73 F CB 1.096 40.070 39.000 -0.044 0.000 1.129 73 F HN 0.221 nan 8.300 nan 0.000 0.500 74 L N 2.624 123.786 121.223 -0.103 0.000 2.325 74 L HA 0.670 5.010 4.340 0.000 0.000 0.278 74 L C 0.530 177.363 176.870 -0.061 0.000 1.023 74 L CA -0.869 53.874 54.840 -0.162 0.000 0.811 74 L CB 1.570 43.374 42.059 -0.424 0.000 1.249 74 L HN 0.715 nan 8.230 nan 0.000 0.431 75 G N 1.614 110.396 108.800 -0.029 0.000 2.367 75 G HA2 0.512 4.472 3.960 0.000 0.000 0.314 75 G HA3 0.512 4.472 3.960 0.000 0.000 0.314 75 G C -0.656 174.222 174.900 -0.036 0.000 1.130 75 G CA -0.372 44.733 45.100 0.008 0.000 0.864 75 G HN 0.293 nan 8.290 nan 0.000 0.486 76 V N 2.850 122.750 119.914 -0.024 0.000 2.406 76 V HA 0.147 4.267 4.120 0.000 0.000 0.272 76 V C 1.386 177.467 176.094 -0.022 0.000 1.043 76 V CA -0.215 62.034 62.300 -0.084 0.000 0.915 76 V CB 1.209 32.930 31.823 -0.170 0.000 0.988 76 V HN 0.765 nan 8.190 nan 0.000 0.466 77 V N 2.056 121.949 119.914 -0.035 0.000 2.992 77 V HA 0.312 4.433 4.120 0.000 0.000 0.250 77 V C 0.657 176.745 176.094 -0.010 0.000 1.090 77 V CA 1.006 63.302 62.300 -0.007 0.000 1.101 77 V CB 0.233 32.054 31.823 -0.004 0.000 0.743 77 V HN 0.883 nan 8.190 nan 0.000 0.468 78 S N -0.812 114.864 115.700 -0.041 0.000 2.552 78 S HA 0.845 5.315 4.470 0.000 0.000 0.272 78 S C -0.832 173.717 174.600 -0.085 0.000 1.150 78 S CA -0.101 58.075 58.200 -0.041 0.000 0.849 78 S CB 1.377 64.557 63.200 -0.034 0.000 1.113 78 S HN 1.584 nan 8.310 nan 0.000 0.458 79 A N 1.898 124.673 122.820 -0.074 0.000 2.356 79 A HA 0.935 5.255 4.320 0.000 0.000 0.310 79 A C -0.365 177.138 177.584 -0.136 0.000 1.075 79 A CA -0.809 51.164 52.037 -0.107 0.000 0.746 79 A CB 1.271 20.252 19.000 -0.031 0.000 1.221 79 A HN 0.822 nan 8.150 nan 0.000 0.443 80 R N 0.739 121.156 120.500 -0.139 0.000 2.707 80 R HA 0.419 4.759 4.340 0.000 0.000 0.272 80 R C -1.492 174.762 176.300 -0.077 0.000 1.011 80 R CA -0.632 55.366 56.100 -0.170 0.000 0.893 80 R CB 1.885 32.129 30.300 -0.094 0.000 1.233 80 R HN 0.779 nan 8.270 nan 0.000 0.464 81 Y N 0.734 121.005 120.300 -0.048 0.000 2.316 81 Y HA 0.319 4.869 4.550 0.000 0.000 0.324 81 Y C 0.542 176.393 175.900 -0.081 0.000 1.267 81 Y CA -0.471 57.585 58.100 -0.074 0.000 1.311 81 Y CB 1.472 39.885 38.460 -0.078 0.000 1.267 81 Y HN 0.203 nan 8.280 nan 0.000 0.516 82 K N 1.923 122.370 120.400 0.078 0.000 2.764 82 K HA 0.394 4.714 4.320 0.000 0.000 0.239 82 K C -0.005 176.547 176.600 -0.079 0.000 1.048 82 K CA 0.304 56.583 56.287 -0.013 0.000 1.057 82 K CB 0.506 32.983 32.500 -0.038 0.000 1.251 82 K HN 0.950 nan 8.250 nan 0.000 0.524 83 G N 1.166 109.907 108.800 -0.098 0.000 2.556 83 G HA2 -0.346 3.614 3.960 0.000 0.000 0.283 83 G HA3 -0.346 3.614 3.960 0.000 0.000 0.283 83 G C 0.524 175.268 174.900 -0.260 0.000 1.177 83 G CA 0.244 45.241 45.100 -0.171 0.000 0.978 83 G HN 0.924 nan 8.290 nan 0.000 0.554 84 V N -1.101 118.623 119.914 -0.317 0.000 3.633 84 V HA 0.376 4.496 4.120 0.000 0.000 0.283 84 V C 0.636 176.580 176.094 -0.249 0.000 1.305 84 V CA 0.908 62.964 62.300 -0.408 0.000 1.153 84 V CB -0.375 31.139 31.823 -0.514 0.000 0.950 84 V HN 0.510 nan 8.190 nan 0.000 0.432 85 N N 1.654 120.249 118.700 -0.176 0.000 2.498 85 N HA 0.571 5.311 4.740 0.000 0.000 0.287 85 N C -0.915 174.578 175.510 -0.028 0.000 1.097 85 N CA -0.387 52.607 53.050 -0.093 0.000 0.973 85 N CB 2.007 40.433 38.487 -0.103 0.000 1.153 85 N HN 0.326 nan 8.380 nan 0.000 0.472 86 L N 2.217 123.434 121.223 -0.009 0.000 2.275 86 L HA 0.477 4.817 4.340 0.000 0.000 0.288 86 L C -1.089 175.778 176.870 -0.005 0.000 1.046 86 L CA -0.548 54.338 54.840 0.077 0.000 0.805 86 L CB 1.132 43.239 42.059 0.080 0.000 1.193 86 L HN 0.239 nan 8.230 nan 0.000 0.426 87 V N 6.842 126.748 119.914 -0.013 0.000 2.357 87 V HA 0.414 4.534 4.120 0.000 0.000 0.284 87 V C -0.116 175.918 176.094 -0.100 0.000 1.018 87 V CA -0.541 61.730 62.300 -0.049 0.000 0.841 87 V CB 1.298 33.101 31.823 -0.033 0.000 0.991 87 V HN 0.579 nan 8.190 nan 0.000 0.437 88 L N 5.587 126.723 121.223 -0.144 0.000 2.287 88 L HA 0.570 4.910 4.340 0.000 0.000 0.287 88 L C 0.073 176.862 176.870 -0.134 0.000 1.022 88 L CA -0.781 53.929 54.840 -0.217 0.000 0.814 88 L CB 1.358 43.188 42.059 -0.382 0.000 1.217 88 L HN 0.408 nan 8.230 nan 0.000 0.420 89 K N 3.994 124.331 120.400 -0.105 0.000 2.276 89 K HA 0.397 4.717 4.320 0.000 0.000 0.285 89 K C -0.243 176.318 176.600 -0.064 0.000 1.062 89 K CA -0.283 55.974 56.287 -0.050 0.000 0.918 89 K CB 1.831 34.313 32.500 -0.031 0.000 1.055 89 K HN 0.460 nan 8.250 nan 0.000 0.477 90 V N -0.507 119.386 119.914 -0.035 0.000 2.975 90 V HA 0.332 4.452 4.120 0.000 0.000 0.318 90 V C 0.955 177.055 176.094 0.010 0.000 1.077 90 V CA -0.937 61.330 62.300 -0.055 0.000 1.000 90 V CB 1.457 33.197 31.823 -0.139 0.000 1.066 90 V HN 0.824 nan 8.190 nan 0.000 0.452 91 N N 0.317 119.018 118.700 0.002 0.000 2.434 91 N HA 0.098 4.838 4.740 0.000 0.000 0.196 91 N C 0.116 175.671 175.510 0.074 0.000 1.183 91 N CA -0.327 52.744 53.050 0.035 0.000 0.849 91 N CB 0.174 38.677 38.487 0.025 0.000 0.992 91 N HN 0.841 nan 8.380 nan 0.000 0.460 92 Q N 0.198 120.076 119.800 0.130 0.000 2.418 92 Q HA 0.382 4.722 4.340 0.000 0.000 0.282 92 Q C -1.489 174.736 176.000 0.374 0.000 1.044 92 Q CA -0.965 54.974 55.803 0.227 0.000 0.813 92 Q CB 3.025 31.921 28.738 0.265 0.000 1.428 92 Q HN -0.062 nan 8.270 nan 0.000 0.402 93 V N 2.148 122.214 119.914 0.253 0.000 2.439 93 V HA 0.167 4.287 4.120 0.000 0.000 0.282 93 V C 0.038 176.074 176.094 -0.095 0.000 1.039 93 V CA -0.709 61.660 62.300 0.115 0.000 0.913 93 V CB 1.431 33.265 31.823 0.019 0.000 0.983 93 V HN 0.652 nan 8.190 nan 0.000 0.460 94 N N 7.902 126.189 118.700 -0.689 0.000 2.427 94 N HA 0.092 4.832 4.740 0.000 0.000 0.269 94 N C -1.130 174.009 175.510 -0.617 0.000 1.235 94 N CA -1.542 50.633 53.050 -1.458 0.000 0.934 94 N CB 1.408 38.702 38.487 -1.988 0.000 1.121 94 N HN 0.361 nan 8.380 nan 0.000 0.480 95 P HA -0.072 nan 4.420 nan 0.000 0.222 95 P C -0.062 177.120 177.300 -0.196 0.000 1.147 95 P CA 0.979 63.959 63.100 -0.201 0.000 0.790 95 P CB 0.429 32.067 31.700 -0.103 0.000 0.780 96 N N -0.295 118.252 118.700 -0.256 0.000 2.295 96 N HA 0.038 4.778 4.740 0.000 0.000 0.221 96 N C -0.088 175.303 175.510 -0.199 0.000 1.129 96 N CA 0.287 53.225 53.050 -0.185 0.000 0.836 96 N CB -0.231 38.169 38.487 -0.145 0.000 1.040 96 N HN 0.071 nan 8.380 nan 0.000 0.494 97 T N 3.965 118.374 114.554 -0.241 0.000 2.793 97 T HA 0.098 4.448 4.350 0.000 0.000 0.289 97 T C -1.829 172.822 174.700 -0.082 0.000 0.956 97 T CA -0.548 61.438 62.100 -0.190 0.000 1.177 97 T CB 0.832 69.594 68.868 -0.177 0.000 0.897 97 T HN 0.225 nan 8.240 nan 0.000 0.533 98 P HA 0.345 nan 4.420 nan 0.000 0.278 98 P C -0.290 177.056 177.300 0.077 0.000 1.258 98 P CA -0.662 62.425 63.100 -0.023 0.000 0.811 98 P CB 0.826 32.486 31.700 -0.067 0.000 1.063 99 E N 1.694 121.889 120.200 -0.009 0.000 2.376 99 E HA 0.099 4.450 4.350 0.000 0.000 0.266 99 E C -0.094 176.466 176.600 -0.066 0.000 1.009 99 E CA 0.609 56.977 56.400 -0.054 0.000 0.902 99 E CB -0.020 29.618 29.700 -0.103 0.000 0.972 99 E HN 0.540 nan 8.360 nan 0.000 0.439 100 H N 1.302 120.227 119.070 -0.240 0.000 2.967 100 H HA 0.574 5.130 4.556 0.000 0.000 0.318 100 H C -0.947 174.146 175.328 -0.392 0.000 1.375 100 H CA -1.027 54.790 56.048 -0.385 0.000 1.132 100 H CB 0.742 30.282 29.762 -0.371 0.000 1.848 100 H HN 0.430 nan 8.280 nan 0.000 0.524 101 K N 0.413 120.522 120.400 -0.484 0.000 2.495 101 K HA 0.526 4.846 4.320 0.000 0.000 0.268 101 K C -1.536 174.910 176.600 -0.257 0.000 1.008 101 K CA -0.779 55.306 56.287 -0.337 0.000 0.882 101 K CB 2.463 34.815 32.500 -0.246 0.000 1.443 101 K HN 0.250 nan 8.250 nan 0.000 0.447 102 F N 1.652 121.743 119.950 0.234 0.000 2.493 102 F HA 0.401 4.928 4.527 0.000 0.000 0.329 102 F C -0.081 175.892 175.800 0.289 0.000 1.126 102 F CA -0.653 57.531 58.000 0.307 0.000 0.937 102 F CB 1.868 41.033 39.000 0.276 0.000 1.146 102 F HN 0.392 nan 8.300 nan 0.000 0.442 103 K N 0.312 120.987 120.400 0.458 0.000 2.533 103 K HA 0.771 5.091 4.320 0.000 0.000 0.272 103 K C -1.451 175.296 176.600 0.244 0.000 0.985 103 K CA -0.944 55.507 56.287 0.273 0.000 0.876 103 K CB 1.971 34.544 32.500 0.121 0.000 1.452 103 K HN 0.382 nan 8.250 nan 0.000 0.439 104 S N 1.604 117.409 115.700 0.175 0.000 2.525 104 S HA 0.370 4.840 4.470 0.000 0.000 0.278 104 S C 0.098 174.801 174.600 0.172 0.000 1.234 104 S CA -0.904 57.436 58.200 0.232 0.000 1.058 104 S CB 0.415 63.708 63.200 0.155 0.000 0.983 104 S HN 0.400 nan 8.310 nan 0.000 0.495 105 I N 3.137 123.801 120.570 0.157 0.000 2.519 105 I HA 0.249 4.419 4.170 0.000 0.000 0.287 105 I C 0.597 176.733 176.117 0.031 0.000 1.047 105 I CA -0.025 61.237 61.300 -0.062 0.000 1.381 105 I CB 0.711 38.462 38.000 -0.414 0.000 1.417 105 I HN 0.551 nan 8.210 nan 0.000 0.540 106 K N 3.580 123.991 120.400 0.018 0.000 2.166 106 K HA 0.615 4.935 4.320 0.000 0.000 0.245 106 K C -0.239 176.380 176.600 0.032 0.000 0.967 106 K CA -0.785 55.531 56.287 0.048 0.000 0.863 106 K CB 1.540 34.066 32.500 0.043 0.000 1.107 106 K HN 0.690 nan 8.250 nan 0.000 0.436 107 A N 0.608 123.455 122.820 0.044 0.000 2.603 107 A HA 0.248 4.568 4.320 0.000 0.000 0.235 107 A C 1.259 178.862 177.584 0.033 0.000 1.035 107 A CA 1.342 53.400 52.037 0.035 0.000 0.755 107 A CB -0.987 18.035 19.000 0.038 0.000 0.954 107 A HN 0.971 nan 8.150 nan 0.000 0.511 108 G N 1.297 110.111 108.800 0.024 0.000 2.245 108 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 108 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 108 G C 0.119 175.038 174.900 0.031 0.000 0.985 108 G CA 0.713 45.830 45.100 0.029 0.000 0.625 108 G HN 0.946 nan 8.290 nan 0.000 0.536 109 E N 0.665 120.887 120.200 0.038 0.000 2.313 109 E HA 0.566 4.916 4.350 0.000 0.000 0.272 109 E C -0.205 176.446 176.600 0.085 0.000 1.038 109 E CA -0.101 56.328 56.400 0.047 0.000 0.863 109 E CB 1.216 30.937 29.700 0.035 0.000 1.060 109 E HN 0.178 nan 8.360 nan 0.000 0.402 110 S N 1.343 117.080 115.700 0.061 0.000 2.593 110 S HA 0.707 5.177 4.470 0.000 0.000 0.297 110 S C -0.774 173.912 174.600 0.143 0.000 1.112 110 S CA -0.726 57.483 58.200 0.016 0.000 1.043 110 S CB 0.489 63.629 63.200 -0.099 0.000 1.054 110 S HN 0.471 nan 8.310 nan 0.000 0.516 111 F N -0.665 119.170 119.950 -0.192 0.000 2.831 111 F HA 0.605 5.132 4.527 0.000 0.000 0.318 111 F C -1.127 174.477 175.800 -0.326 0.000 1.174 111 F CA -1.330 56.532 58.000 -0.231 0.000 0.918 111 F CB 0.972 39.865 39.000 -0.178 0.000 1.364 111 F HN 0.314 nan 8.300 nan 0.000 0.475 112 N N 1.618 120.099 118.700 -0.365 0.000 2.405 112 N HA 0.480 5.220 4.740 0.000 0.000 0.299 112 N C -1.389 173.830 175.510 -0.485 0.000 1.075 112 N CA -0.422 52.252 53.050 -0.626 0.000 0.884 112 N CB 2.516 40.402 38.487 -1.002 0.000 1.194 112 N HN 0.398 nan 8.380 nan 0.000 0.491 113 I N 2.241 122.499 120.570 -0.520 0.000 2.362 113 I HA 0.226 4.396 4.170 0.000 0.000 0.289 113 I C -0.237 175.756 176.117 -0.208 0.000 0.994 113 I CA -0.725 60.365 61.300 -0.349 0.000 1.158 113 I CB 1.336 38.863 38.000 -0.787 0.000 1.315 113 I HN 0.326 nan 8.210 nan 0.000 0.451 114 L N 7.390 128.714 121.223 0.169 0.000 2.272 114 L HA 0.617 4.957 4.340 0.000 0.000 0.284 114 L C 0.206 177.175 176.870 0.164 0.000 1.045 114 L CA -0.253 54.705 54.840 0.196 0.000 0.842 114 L CB 0.718 42.947 42.059 0.284 0.000 1.224 114 L HN 0.649 nan 8.230 nan 0.000 0.430 115 A N 4.919 127.801 122.820 0.103 0.000 2.320 115 A HA 0.625 4.945 4.320 0.000 0.000 0.287 115 A C -0.356 177.331 177.584 0.171 0.000 1.181 115 A CA -0.368 51.766 52.037 0.162 0.000 0.831 115 A CB 0.016 19.099 19.000 0.139 0.000 1.102 115 A HN 0.792 nan 8.150 nan 0.000 0.513 116 C N 1.054 120.467 119.300 0.189 0.000 2.561 116 C HA 0.555 5.015 4.460 0.000 0.000 0.319 116 C C -0.562 174.549 174.990 0.202 0.000 1.198 116 C CA -0.653 58.469 59.018 0.174 0.000 1.665 116 C CB 1.016 28.837 27.740 0.134 0.000 2.258 116 C HN 0.809 nan 8.230 nan 0.000 0.493 117 Y N 2.035 122.382 120.300 0.079 0.000 2.434 117 Y HA 0.349 4.899 4.550 0.000 0.000 0.341 117 Y C 0.657 176.593 175.900 0.060 0.000 0.965 117 Y CA 0.021 58.164 58.100 0.072 0.000 1.205 117 Y CB 0.026 38.521 38.460 0.058 0.000 1.121 117 Y HN 0.925 nan 8.280 nan 0.000 0.507 118 E N 4.019 124.012 120.200 -0.344 0.000 2.240 118 E HA -0.240 4.110 4.350 0.000 0.000 0.194 118 E C 0.922 177.477 176.600 -0.075 0.000 1.385 118 E CA 0.688 56.939 56.400 -0.249 0.000 0.686 118 E CB -1.422 28.074 29.700 -0.341 0.000 1.125 118 E HN 1.211 nan 8.360 nan 0.000 0.359 119 G N -0.121 108.659 108.800 -0.033 0.000 2.225 119 G HA2 -0.378 3.582 3.960 0.000 0.000 0.267 119 G HA3 -0.378 3.582 3.960 0.000 0.000 0.267 119 G C 0.073 174.990 174.900 0.029 0.000 1.024 119 G CA 0.295 45.391 45.100 -0.007 0.000 0.784 119 G HN 0.728 nan 8.290 nan 0.000 0.507 120 C N 0.788 120.129 119.300 0.068 0.000 2.383 120 C HA 0.637 5.097 4.460 0.000 0.000 0.330 120 C C -2.311 172.749 174.990 0.116 0.000 1.168 120 C CA -2.261 56.815 59.018 0.096 0.000 1.374 120 C CB 1.020 28.836 27.740 0.127 0.000 2.014 120 C HN 0.247 nan 8.230 nan 0.000 0.439 121 P HA 0.152 nan 4.420 nan 0.000 0.256 121 P C 0.509 177.869 177.300 0.099 0.000 1.189 121 P CA 0.926 64.084 63.100 0.098 0.000 0.808 121 P CB 0.546 32.292 31.700 0.076 0.000 0.793 122 G N 2.169 111.038 108.800 0.115 0.000 2.742 122 G HA2 0.162 4.122 3.960 0.000 0.000 0.204 122 G HA3 0.162 4.122 3.960 0.000 0.000 0.204 122 G C 0.110 175.062 174.900 0.087 0.000 1.126 122 G CA 0.278 45.437 45.100 0.099 0.000 0.829 122 G HN 0.578 nan 8.290 nan 0.000 0.574 123 S N -1.778 113.987 115.700 0.108 0.000 2.596 123 S HA 0.670 5.140 4.470 0.000 0.000 0.270 123 S C -1.814 172.870 174.600 0.140 0.000 1.155 123 S CA -0.677 57.596 58.200 0.120 0.000 0.827 123 S CB 2.296 65.570 63.200 0.123 0.000 1.130 123 S HN 0.802 nan 8.310 nan 0.000 0.467 124 V N 2.681 122.682 119.914 0.144 0.000 2.733 124 V HA 0.879 4.999 4.120 0.000 0.000 0.306 124 V C -2.074 174.082 176.094 0.103 0.000 1.084 124 V CA -0.546 61.792 62.300 0.065 0.000 0.905 124 V CB 1.455 33.336 31.823 0.095 0.000 1.010 124 V HN 1.231 nan 8.190 nan 0.000 0.424 125 Y N 3.288 123.539 120.300 -0.081 0.000 2.638 125 Y HA 0.900 5.450 4.550 0.000 0.000 0.335 125 Y C 0.012 175.788 175.900 -0.206 0.000 1.155 125 Y CA -0.746 57.275 58.100 -0.131 0.000 1.046 125 Y CB 1.260 39.627 38.460 -0.155 0.000 1.303 125 Y HN 0.811 nan 8.280 nan 0.000 0.460 126 G N 0.717 109.468 108.800 -0.081 0.000 2.420 126 G HA2 0.576 4.536 3.960 0.000 0.000 0.284 126 G HA3 0.576 4.536 3.960 0.000 0.000 0.284 126 G C -0.731 173.998 174.900 -0.285 0.000 1.177 126 G CA -0.246 44.703 45.100 -0.251 0.000 0.841 126 G HN 1.319 nan 8.290 nan 0.000 0.527 127 V N -0.507 119.100 119.914 -0.512 0.000 3.156 127 V HA 0.735 4.855 4.120 0.000 0.000 0.310 127 V C -0.691 175.065 176.094 -0.562 0.000 1.234 127 V CA -1.479 60.495 62.300 -0.544 0.000 1.065 127 V CB 2.224 33.616 31.823 -0.718 0.000 1.088 127 V HN 0.740 nan 8.190 nan 0.000 0.451 128 N N 0.957 119.410 118.700 -0.411 0.000 2.425 128 N HA 0.371 5.111 4.740 0.000 0.000 0.289 128 N C -1.297 174.150 175.510 -0.105 0.000 1.074 128 N CA -0.509 52.405 53.050 -0.227 0.000 0.905 128 N CB 2.165 40.533 38.487 -0.197 0.000 1.586 128 N HN 0.928 nan 8.380 nan 0.000 0.490 129 M N 3.208 122.833 119.600 0.043 0.000 2.246 129 M HA 0.204 4.684 4.480 0.000 0.000 0.350 129 M C -0.121 176.183 176.300 0.006 0.000 1.406 129 M CA 0.385 55.718 55.300 0.055 0.000 1.089 129 M CB 0.019 32.647 32.600 0.046 0.000 1.782 129 M HN 0.364 nan 8.290 nan 0.000 0.457 130 R N 2.188 122.691 120.500 0.006 0.000 2.532 130 R HA 0.354 4.694 4.340 0.000 0.000 0.272 130 R C 1.421 177.737 176.300 0.027 0.000 1.032 130 R CA 0.158 56.259 56.100 0.001 0.000 1.089 130 R CB 0.584 30.882 30.300 -0.004 0.000 1.098 130 R HN 0.956 nan 8.270 nan 0.000 0.526 131 S N 0.926 116.633 115.700 0.012 0.000 2.387 131 S HA -0.203 4.267 4.470 0.000 0.000 0.230 131 S C 1.208 175.841 174.600 0.055 0.000 1.035 131 S CA 1.078 59.293 58.200 0.024 0.000 1.014 131 S CB -0.056 63.141 63.200 -0.004 0.000 0.836 131 S HN 0.535 nan 8.310 nan 0.000 0.466 132 Q N 0.917 120.762 119.800 0.075 0.000 2.373 132 Q HA 0.263 4.603 4.340 0.000 0.000 0.206 132 Q C 1.450 177.590 176.000 0.233 0.000 0.942 132 Q CA 0.653 56.534 55.803 0.131 0.000 0.953 132 Q CB -0.229 28.599 28.738 0.151 0.000 1.022 132 Q HN 0.871 nan 8.270 nan 0.000 0.502 133 G N 1.303 110.221 108.800 0.196 0.000 2.159 133 G HA2 -0.290 3.670 3.960 0.000 0.000 0.256 133 G HA3 -0.290 3.670 3.960 0.000 0.000 0.256 133 G C 0.480 175.532 174.900 0.254 0.000 0.977 133 G CA 0.720 45.981 45.100 0.268 0.000 0.652 133 G HN 0.498 nan 8.290 nan 0.000 0.531 134 T N -1.275 113.381 114.554 0.170 0.000 2.922 134 T HA 0.851 5.201 4.350 0.000 0.000 0.281 134 T C 0.302 175.057 174.700 0.091 0.000 1.005 134 T CA -0.273 61.901 62.100 0.123 0.000 0.982 134 T CB 2.478 71.369 68.868 0.037 0.000 1.158 134 T HN 1.493 nan 8.240 nan 0.000 0.566 135 I N -3.086 117.554 120.570 0.116 0.000 3.102 135 I HA 0.627 4.797 4.170 0.000 0.000 0.310 135 I C -1.487 174.712 176.117 0.137 0.000 1.246 135 I CA -1.478 59.866 61.300 0.074 0.000 0.979 135 I CB 2.484 40.493 38.000 0.016 0.000 1.267 135 I HN 0.494 nan 8.210 nan 0.000 0.451 136 K N 2.623 123.069 120.400 0.077 0.000 2.404 136 K HA 0.566 4.886 4.320 0.000 0.000 0.257 136 K C -0.101 176.597 176.600 0.163 0.000 1.026 136 K CA -0.359 55.984 56.287 0.094 0.000 0.951 136 K CB 1.813 34.293 32.500 -0.033 0.000 1.203 136 K HN 0.906 nan 8.250 nan 0.000 0.446 137 G N -0.132 108.944 108.800 0.461 0.000 3.099 137 G HA2 0.134 4.095 3.960 0.000 0.000 0.151 137 G HA3 0.134 4.095 3.960 0.000 0.000 0.151 137 G C 0.122 174.977 174.900 -0.075 0.000 1.265 137 G CA -0.244 44.894 45.100 0.062 0.000 0.981 137 G HN 0.390 nan 8.290 nan 0.000 0.601 138 S N -1.453 113.968 115.700 -0.465 0.000 2.800 138 S HA 0.293 4.763 4.470 0.000 0.000 0.266 138 S C -0.210 174.246 174.600 -0.240 0.000 1.029 138 S CA -0.543 57.494 58.200 -0.272 0.000 1.302 138 S CB -0.297 62.665 63.200 -0.397 0.000 1.212 138 S HN 0.295 nan 8.310 nan 0.000 0.683 139 F N 3.849 123.614 119.950 -0.309 0.000 2.350 139 F HA 0.041 4.568 4.527 0.000 0.000 0.420 139 F C 0.781 176.557 175.800 -0.040 0.000 0.939 139 F CA 0.386 58.227 58.000 -0.266 0.000 1.066 139 F CB -0.386 38.191 39.000 -0.705 0.000 0.876 139 F HN 0.240 nan 8.300 nan 0.000 0.515 140 I N 0.555 121.233 120.570 0.179 0.000 2.793 140 I HA 0.773 4.943 4.170 0.000 0.000 0.313 140 I C 0.342 176.595 176.117 0.228 0.000 0.998 140 I CA -1.614 59.796 61.300 0.183 0.000 1.140 140 I CB 1.290 39.377 38.000 0.145 0.000 1.327 140 I HN 0.541 nan 8.210 nan 0.000 0.491 141 A N 2.999 125.939 122.820 0.201 0.000 2.563 141 A HA 0.382 4.702 4.320 0.000 0.000 0.256 141 A C 1.260 178.956 177.584 0.187 0.000 1.056 141 A CA 0.825 52.969 52.037 0.179 0.000 0.775 141 A CB -1.301 17.788 19.000 0.147 0.000 0.973 141 A HN 1.764 nan 8.150 nan 0.000 0.516 142 G N 1.560 110.420 108.800 0.099 0.000 2.231 142 G HA2 -0.219 3.742 3.960 0.000 0.000 0.206 142 G HA3 -0.219 3.742 3.960 0.000 0.000 0.206 142 G C 0.942 175.840 174.900 -0.004 0.000 0.996 142 G CA 0.792 45.844 45.100 -0.081 0.000 0.645 142 G HN 1.949 nan 8.290 nan 0.000 0.498 143 T N -1.081 113.579 114.554 0.177 0.000 3.169 143 T HA 0.363 4.713 4.350 0.000 0.000 0.250 143 T C 1.220 176.094 174.700 0.289 0.000 1.111 143 T CA 0.559 62.814 62.100 0.260 0.000 1.010 143 T CB -0.474 68.606 68.868 0.353 0.000 0.984 143 T HN 0.623 nan 8.240 nan 0.000 0.537 144 C N 1.880 121.312 119.300 0.219 0.000 2.634 144 C HA 0.550 5.010 4.460 0.000 0.000 0.417 144 C C 2.109 177.137 174.990 0.063 0.000 1.334 144 C CA 0.644 59.767 59.018 0.176 0.000 1.829 144 C CB -0.740 27.082 27.740 0.137 0.000 2.665 144 C HN 0.964 nan 8.230 nan 0.000 0.614 145 G N 2.807 111.593 108.800 -0.025 0.000 2.176 145 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 145 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 145 G C 0.270 175.230 174.900 0.099 0.000 0.979 145 G CA 0.261 45.328 45.100 -0.055 0.000 0.641 145 G HN 0.796 nan 8.290 nan 0.000 0.530 146 S N -0.385 115.448 115.700 0.220 0.000 2.558 146 S HA 0.378 4.848 4.470 0.000 0.000 0.291 146 S C 0.689 175.530 174.600 0.400 0.000 1.306 146 S CA 0.196 58.602 58.200 0.342 0.000 1.056 146 S CB 1.545 65.072 63.200 0.544 0.000 0.836 146 S HN 0.721 nan 8.310 nan 0.000 0.504 147 V N 2.686 122.853 119.914 0.423 0.000 2.427 147 V HA 0.607 4.727 4.120 0.000 0.000 0.286 147 V C 0.807 177.295 176.094 0.658 0.000 1.034 147 V CA -0.560 62.069 62.300 0.548 0.000 0.893 147 V CB 1.505 33.611 31.823 0.472 0.000 0.982 147 V HN 0.941 nan 8.190 nan 0.000 0.452 148 G N 3.956 113.229 108.800 0.787 0.000 2.356 148 G HA2 0.680 4.640 3.960 0.000 0.000 0.322 148 G HA3 0.680 4.640 3.960 0.000 0.000 0.322 148 G C -1.263 174.048 174.900 0.684 0.000 1.125 148 G CA -0.340 45.197 45.100 0.727 0.000 0.885 148 G HN 0.850 nan 8.290 nan 0.000 0.467 149 Y N -0.339 120.200 120.300 0.399 0.000 2.597 149 Y HA 0.755 5.305 4.550 0.000 0.000 0.340 149 Y C -0.861 175.140 175.900 0.168 0.000 1.097 149 Y CA -1.774 56.454 58.100 0.214 0.000 1.037 149 Y CB 1.677 40.175 38.460 0.064 0.000 1.305 149 Y HN 0.818 nan 8.280 nan 0.000 0.463 150 V N 0.465 120.489 119.914 0.182 0.000 2.841 150 V HA 0.706 4.826 4.120 0.000 0.000 0.310 150 V C -1.437 174.787 176.094 0.217 0.000 1.090 150 V CA -1.263 61.109 62.300 0.120 0.000 0.930 150 V CB 1.735 33.613 31.823 0.091 0.000 1.014 150 V HN 0.900 nan 8.190 nan 0.000 0.425 151 L N 3.207 124.529 121.223 0.164 0.000 2.280 151 L HA 0.714 5.054 4.340 0.000 0.000 0.287 151 L C -0.180 176.771 176.870 0.136 0.000 1.023 151 L CA -0.164 54.762 54.840 0.142 0.000 0.819 151 L CB 1.374 43.497 42.059 0.107 0.000 1.212 151 L HN 0.781 nan 8.230 nan 0.000 0.420 152 E N 3.736 124.054 120.200 0.196 0.000 2.263 152 E HA 0.267 4.618 4.350 0.000 0.000 0.268 152 E C -0.759 175.930 176.600 0.148 0.000 0.884 152 E CA -0.835 55.663 56.400 0.162 0.000 0.766 152 E CB 1.548 31.345 29.700 0.161 0.000 1.196 152 E HN 0.484 nan 8.360 nan 0.000 0.416 153 N N 2.002 120.751 118.700 0.081 0.000 2.714 153 N HA -0.250 4.490 4.740 0.000 0.000 0.252 153 N C 0.680 176.209 175.510 0.032 0.000 1.014 153 N CA 1.371 54.453 53.050 0.054 0.000 0.735 153 N CB -1.012 37.512 38.487 0.061 0.000 0.924 153 N HN 1.081 nan 8.380 nan 0.000 0.540 154 G N -1.417 107.394 108.800 0.018 0.000 2.168 154 G HA2 -0.308 3.652 3.960 0.000 0.000 0.263 154 G HA3 -0.308 3.652 3.960 0.000 0.000 0.263 154 G C 0.016 174.878 174.900 -0.062 0.000 0.977 154 G CA 0.493 45.582 45.100 -0.017 0.000 0.659 154 G HN 0.453 nan 8.290 nan 0.000 0.533 155 I N 0.772 121.304 120.570 -0.065 0.000 2.354 155 I HA 0.475 4.645 4.170 0.000 0.000 0.292 155 I C 0.204 176.126 176.117 -0.326 0.000 0.989 155 I CA -1.624 59.525 61.300 -0.251 0.000 1.188 155 I CB 1.273 39.051 38.000 -0.370 0.000 1.342 155 I HN 0.095 nan 8.210 nan 0.000 0.457 156 L N 8.847 129.828 121.223 -0.402 0.000 2.278 156 L HA 0.346 4.686 4.340 0.000 0.000 0.287 156 L C -1.298 175.220 176.870 -0.587 0.000 1.072 156 L CA 0.154 54.763 54.840 -0.385 0.000 0.819 156 L CB 0.002 41.820 42.059 -0.401 0.000 1.176 156 L HN 0.270 nan 8.230 nan 0.000 0.435 157 Y N 5.023 125.162 120.300 -0.269 0.000 2.352 157 Y HA 0.469 5.019 4.550 0.000 0.000 0.339 157 Y C -0.495 175.243 175.900 -0.269 0.000 0.992 157 Y CA -0.338 57.620 58.100 -0.236 0.000 1.100 157 Y CB 1.294 39.717 38.460 -0.061 0.000 1.192 157 Y HN 0.432 nan 8.280 nan 0.000 0.458 158 F N 2.760 122.729 119.950 0.031 0.000 2.410 158 F HA 0.357 4.884 4.527 0.000 0.000 0.349 158 F C 0.860 176.906 175.800 0.409 0.000 1.117 158 F CA -0.450 57.589 58.000 0.065 0.000 1.104 158 F CB 1.206 39.908 39.000 -0.497 0.000 1.122 158 F HN 0.414 nan 8.300 nan 0.000 0.483 159 V N 1.197 121.524 119.914 0.688 0.000 3.497 159 V HA 0.348 4.468 4.120 0.000 0.000 0.272 159 V C -0.871 175.568 176.094 0.574 0.000 1.474 159 V CA -0.223 62.400 62.300 0.538 0.000 1.025 159 V CB -0.228 31.661 31.823 0.110 0.000 0.820 159 V HN 0.647 nan 8.190 nan 0.000 0.437 160 Y N 0.719 121.308 120.300 0.482 0.000 2.544 160 Y HA 0.761 5.311 4.550 0.000 0.000 0.342 160 Y C -1.009 175.057 175.900 0.277 0.000 1.062 160 Y CA -1.097 57.179 58.100 0.293 0.000 1.023 160 Y CB 2.292 40.864 38.460 0.186 0.000 1.308 160 Y HN 0.208 nan 8.280 nan 0.000 0.457 161 M N 5.838 125.197 119.600 -0.402 0.000 2.213 161 M HA 0.316 4.796 4.480 0.000 0.000 0.286 161 M C -1.956 174.007 176.300 -0.561 0.000 1.008 161 M CA -0.698 54.424 55.300 -0.296 0.000 0.937 161 M CB 1.013 33.365 32.600 -0.413 0.000 1.600 161 M HN 0.957 nan 8.290 nan 0.000 0.450 162 H N 3.233 122.049 119.070 -0.423 0.000 2.848 162 H HA 0.220 4.776 4.556 0.000 0.000 0.341 162 H C -0.179 174.933 175.328 -0.360 0.000 1.060 162 H CA 1.248 57.021 56.048 -0.458 0.000 1.444 162 H CB 0.629 30.041 29.762 -0.583 0.000 1.446 162 H HN 0.693 nan 8.280 nan 0.000 0.583 163 H N 3.504 122.023 119.070 -0.919 0.000 2.326 163 H HA 0.161 4.717 4.556 0.000 0.000 0.272 163 H C -0.211 174.861 175.328 -0.426 0.000 0.949 163 H CA 0.912 56.674 56.048 -0.476 0.000 1.175 163 H CB 0.756 30.342 29.762 -0.293 0.000 1.462 163 H HN 0.497 nan 8.280 nan 0.000 0.514 164 L N -1.236 119.725 121.223 -0.437 0.000 2.654 164 L HA 0.533 4.873 4.340 0.000 0.000 0.257 164 L C -0.965 175.904 176.870 -0.001 0.000 1.093 164 L CA -1.015 53.718 54.840 -0.177 0.000 0.903 164 L CB 2.649 44.658 42.059 -0.083 0.000 1.520 164 L HN -0.099 nan 8.230 nan 0.000 0.402 165 E N 0.654 120.917 120.200 0.104 0.000 2.210 165 E HA 0.585 4.935 4.350 0.000 0.000 0.266 165 E C -1.349 175.261 176.600 0.015 0.000 0.883 165 E CA -0.784 55.717 56.400 0.169 0.000 0.761 165 E CB 1.654 31.516 29.700 0.270 0.000 1.156 165 E HN 0.711 nan 8.360 nan 0.000 0.412 166 L N 3.083 124.270 121.223 -0.060 0.000 2.452 166 L HA 0.199 4.539 4.340 0.000 0.000 0.267 166 L C 1.809 178.655 176.870 -0.041 0.000 1.188 166 L CA 0.222 55.015 54.840 -0.079 0.000 0.821 166 L CB 0.610 42.588 42.059 -0.134 0.000 1.102 166 L HN 0.923 nan 8.230 nan 0.000 0.470 167 G N 1.093 109.881 108.800 -0.021 0.000 2.499 167 G HA2 -0.295 3.665 3.960 0.000 0.000 0.221 167 G HA3 -0.295 3.665 3.960 0.000 0.000 0.221 167 G C 1.054 175.943 174.900 -0.019 0.000 1.109 167 G CA 0.864 45.957 45.100 -0.010 0.000 0.749 167 G HN 0.851 nan 8.290 nan 0.000 0.568 168 N N 0.238 118.919 118.700 -0.032 0.000 2.370 168 N HA 0.184 4.924 4.740 0.000 0.000 0.198 168 N C 1.535 177.005 175.510 -0.066 0.000 1.156 168 N CA 0.983 54.009 53.050 -0.039 0.000 0.839 168 N CB -0.135 38.332 38.487 -0.033 0.000 0.989 168 N HN 0.499 nan 8.380 nan 0.000 0.468 169 G N -0.631 108.120 108.800 -0.081 0.000 2.225 169 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 169 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 169 G C 0.047 174.765 174.900 -0.302 0.000 0.988 169 G CA 0.401 45.420 45.100 -0.135 0.000 0.625 169 G HN 0.622 nan 8.290 nan 0.000 0.527 170 S N 0.457 116.018 115.700 -0.232 0.000 2.576 170 S HA 0.506 4.976 4.470 0.000 0.000 0.276 170 S C 0.277 174.728 174.600 -0.248 0.000 1.339 170 S CA -0.185 57.862 58.200 -0.255 0.000 1.039 170 S CB 0.190 63.308 63.200 -0.136 0.000 0.902 170 S HN 0.471 nan 8.310 nan 0.000 0.516 171 H N 1.427 120.567 119.070 0.116 0.000 2.489 171 H HA 0.508 5.064 4.556 0.000 0.000 0.322 171 H C -0.478 174.948 175.328 0.164 0.000 1.091 171 H CA -0.838 55.344 56.048 0.223 0.000 1.291 171 H CB 1.137 31.141 29.762 0.404 0.000 1.436 171 H HN 0.268 nan 8.280 nan 0.000 0.480 172 V N 2.902 122.932 119.914 0.194 0.000 2.513 172 V HA 0.688 4.808 4.120 0.000 0.000 0.299 172 V C 0.591 176.705 176.094 0.033 0.000 1.035 172 V CA -0.423 61.911 62.300 0.057 0.000 0.889 172 V CB 1.652 33.364 31.823 -0.184 0.000 0.988 172 V HN 0.997 nan 8.190 nan 0.000 0.440 173 G N 2.342 111.198 108.800 0.094 0.000 2.788 173 G HA2 0.789 4.749 3.960 0.000 0.000 0.293 173 G HA3 0.789 4.749 3.960 0.000 0.000 0.293 173 G C -0.854 173.954 174.900 -0.154 0.000 1.392 173 G CA -0.041 44.867 45.100 -0.321 0.000 0.810 173 G HN 0.931 nan 8.290 nan 0.000 0.508 174 S N -0.824 114.688 115.700 -0.314 0.000 2.709 174 S HA 0.728 5.198 4.470 0.000 0.000 0.302 174 S C -0.348 174.058 174.600 -0.324 0.000 1.127 174 S CA -0.770 57.226 58.200 -0.340 0.000 0.905 174 S CB 1.950 64.868 63.200 -0.469 0.000 1.151 174 S HN 1.074 nan 8.310 nan 0.000 0.510 175 N N -0.578 117.853 118.700 -0.449 0.000 2.491 175 N HA 0.358 5.098 4.740 0.000 0.000 0.279 175 N C -0.496 174.794 175.510 -0.366 0.000 1.236 175 N CA -1.130 51.773 53.050 -0.245 0.000 0.982 175 N CB -0.560 37.795 38.487 -0.219 0.000 1.194 175 N HN 0.568 nan 8.380 nan 0.000 0.582 176 F N -0.831 119.136 119.950 0.028 0.000 2.725 176 F HA 0.230 4.757 4.527 0.000 0.000 0.303 176 F C 1.367 177.031 175.800 -0.227 0.000 1.167 176 F CA 0.022 57.953 58.000 -0.115 0.000 1.403 176 F CB -0.038 38.851 39.000 -0.185 0.000 1.077 176 F HN 0.407 nan 8.300 nan 0.000 0.537 177 E N -0.342 119.801 120.200 -0.095 0.000 2.474 177 E HA 0.173 4.523 4.350 0.000 0.000 0.195 177 E C 1.941 178.452 176.600 -0.149 0.000 1.039 177 E CA 0.635 56.969 56.400 -0.109 0.000 0.881 177 E CB 0.256 29.903 29.700 -0.087 0.000 0.970 177 E HN 0.362 nan 8.360 nan 0.000 0.486 178 G N 2.099 110.777 108.800 -0.203 0.000 2.141 178 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 178 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 178 G C -0.074 174.666 174.900 -0.266 0.000 0.982 178 G CA 0.130 45.094 45.100 -0.227 0.000 0.662 178 G HN 0.278 nan 8.290 nan 0.000 0.527 179 E N -0.230 119.800 120.200 -0.282 0.000 2.200 179 E HA 0.537 4.887 4.350 0.000 0.000 0.283 179 E C 0.307 176.672 176.600 -0.391 0.000 1.015 179 E CA -0.703 55.518 56.400 -0.299 0.000 0.819 179 E CB 0.961 30.498 29.700 -0.273 0.000 1.081 179 E HN 0.250 nan 8.360 nan 0.000 0.397 180 M N 3.787 123.191 119.600 -0.325 0.000 2.146 180 M HA 0.152 4.632 4.480 0.000 0.000 0.352 180 M C -1.240 174.969 176.300 -0.151 0.000 1.343 180 M CA -0.101 55.033 55.300 -0.275 0.000 1.115 180 M CB 0.151 32.617 32.600 -0.222 0.000 1.657 180 M HN 0.375 nan 8.290 nan 0.000 0.471 181 Y N 3.622 123.922 120.300 -0.000 0.000 2.702 181 Y HA 0.272 4.822 4.550 0.000 0.000 0.336 181 Y C 1.585 177.587 175.900 0.171 0.000 1.235 181 Y CA 1.390 59.542 58.100 0.085 0.000 1.492 181 Y CB 0.408 38.962 38.460 0.158 0.000 1.308 181 Y HN 0.967 nan 8.280 nan 0.000 0.589 182 G N 1.161 110.115 108.800 0.257 0.000 2.212 182 G HA2 -0.208 3.752 3.960 0.000 0.000 0.266 182 G HA3 -0.208 3.752 3.960 0.000 0.000 0.266 182 G C 1.091 175.861 174.900 -0.217 0.000 0.978 182 G CA 0.558 45.727 45.100 0.114 0.000 0.632 182 G HN 1.904 nan 8.290 nan 0.000 0.537 183 G N -1.869 106.864 108.800 -0.112 0.000 2.162 183 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 183 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 183 G C 0.477 175.250 174.900 -0.212 0.000 0.976 183 G CA 0.800 45.788 45.100 -0.187 0.000 0.655 183 G HN 1.414 nan 8.290 nan 0.000 0.533 184 Y N 1.633 121.902 120.300 -0.052 0.000 2.511 184 Y HA 0.394 4.944 4.550 0.000 0.000 0.347 184 Y C 1.273 177.116 175.900 -0.094 0.000 1.257 184 Y CA 0.323 58.390 58.100 -0.055 0.000 1.469 184 Y CB 0.441 38.881 38.460 -0.034 0.000 1.353 184 Y HN 0.523 nan 8.280 nan 0.000 0.617 185 E N 0.604 120.855 120.200 0.085 0.000 2.222 185 E HA 0.232 4.582 4.350 0.000 0.000 0.272 185 E C -1.192 175.416 176.600 0.013 0.000 0.982 185 E CA -0.988 55.414 56.400 0.003 0.000 0.842 185 E CB 1.136 30.840 29.700 0.007 0.000 1.144 185 E HN 0.575 nan 8.360 nan 0.000 0.397 186 D N 2.754 123.141 120.400 -0.022 0.000 2.741 186 D HA 0.088 4.728 4.640 0.000 0.000 0.233 186 D C -0.509 175.877 176.300 0.144 0.000 1.160 186 D CA -0.345 53.681 54.000 0.044 0.000 1.003 186 D CB 0.172 40.985 40.800 0.020 0.000 1.064 186 D HN 0.233 nan 8.370 nan 0.000 0.503 187 Q N 0.818 120.666 119.800 0.081 0.000 2.421 187 Q HA 0.324 4.664 4.340 0.000 0.000 0.280 187 Q C -2.424 173.586 176.000 0.017 0.000 1.085 187 Q CA -1.707 54.133 55.803 0.062 0.000 0.807 187 Q CB 2.708 31.480 28.738 0.056 0.000 1.405 187 Q HN 0.128 nan 8.270 nan 0.000 0.419 188 P HA 0.012 nan 4.420 nan 0.000 0.243 188 P C -0.029 177.269 177.300 -0.002 0.000 1.668 188 P CA 0.228 63.319 63.100 -0.015 0.000 0.898 188 P CB 0.030 31.712 31.700 -0.029 0.000 1.637 189 S N -0.289 115.417 115.700 0.010 0.000 2.646 189 S HA 0.465 4.935 4.470 0.000 0.000 0.273 189 S C 0.519 175.131 174.600 0.021 0.000 1.168 189 S CA -0.762 57.446 58.200 0.015 0.000 1.013 189 S CB 0.493 63.705 63.200 0.021 0.000 1.098 189 S HN 0.001 nan 8.310 nan 0.000 0.544 190 M N 1.683 121.297 119.600 0.023 0.000 2.385 190 M HA 0.272 4.752 4.480 0.000 0.000 0.346 190 M C -0.718 175.609 176.300 0.045 0.000 1.180 190 M CA 0.008 55.324 55.300 0.028 0.000 1.154 190 M CB 0.535 33.146 32.600 0.018 0.000 1.251 190 M HN 0.633 nan 8.290 nan 0.000 0.430 191 Q N 2.732 122.575 119.800 0.073 0.000 2.245 191 Q HA 0.681 5.021 4.340 0.000 0.000 0.256 191 Q C -0.940 175.143 176.000 0.138 0.000 0.942 191 Q CA -0.510 55.371 55.803 0.130 0.000 0.896 191 Q CB 2.434 31.320 28.738 0.248 0.000 1.272 191 Q HN 0.631 nan 8.270 nan 0.000 0.442 192 L N 1.533 122.842 121.223 0.142 0.000 2.325 192 L HA 0.267 4.607 4.340 0.000 0.000 0.278 192 L C 1.352 178.350 176.870 0.213 0.000 1.023 192 L CA -0.402 54.512 54.840 0.122 0.000 0.811 192 L CB 1.507 43.605 42.059 0.065 0.000 1.249 192 L HN 0.833 nan 8.230 nan 0.000 0.431 193 E N 2.046 122.349 120.200 0.172 0.000 2.028 193 E HA 0.056 4.406 4.350 0.000 0.000 0.191 193 E C 0.808 177.500 176.600 0.153 0.000 0.988 193 E CA 1.049 57.584 56.400 0.225 0.000 0.799 193 E CB 0.193 29.953 29.700 0.100 0.000 0.755 193 E HN 0.872 nan 8.360 nan 0.000 0.447 194 G N -1.010 107.836 108.800 0.078 0.000 2.409 194 G HA2 -0.179 3.781 3.960 0.000 0.000 0.421 194 G HA3 -0.179 3.781 3.960 0.000 0.000 0.421 194 G C -0.609 174.304 174.900 0.022 0.000 1.259 194 G CA -0.336 44.788 45.100 0.040 0.000 1.011 194 G HN 0.169 nan 8.290 nan 0.000 0.497 195 T N 1.149 115.707 114.554 0.006 0.000 2.779 195 T HA 0.435 4.785 4.350 0.000 0.000 0.296 195 T C 0.539 175.231 174.700 -0.013 0.000 0.938 195 T CA 0.151 62.247 62.100 -0.007 0.000 1.119 195 T CB 0.792 69.651 68.868 -0.015 0.000 0.891 195 T HN 0.671 nan 8.240 nan 0.000 0.526 196 N N 2.855 121.540 118.700 -0.026 0.000 2.408 196 N HA 0.261 5.001 4.740 0.000 0.000 0.257 196 N C -0.722 174.738 175.510 -0.085 0.000 1.064 196 N CA -0.276 52.747 53.050 -0.044 0.000 0.952 196 N CB 0.633 39.090 38.487 -0.051 0.000 1.093 196 N HN 0.275 nan 8.380 nan 0.000 0.490 197 V N 4.692 124.554 119.914 -0.087 0.000 2.408 197 V HA 0.196 4.316 4.120 0.000 0.000 0.267 197 V C 0.634 176.597 176.094 -0.218 0.000 1.047 197 V CA -0.577 61.644 62.300 -0.132 0.000 0.937 197 V CB 0.667 32.448 31.823 -0.071 0.000 0.999 197 V HN 0.721 nan 8.190 nan 0.000 0.472 198 M N 4.377 123.704 119.600 -0.456 0.000 2.245 198 M HA 0.114 4.594 4.480 0.000 0.000 0.344 198 M C 0.592 176.674 176.300 -0.363 0.000 1.170 198 M CA 0.914 55.844 55.300 -0.617 0.000 1.135 198 M CB 0.935 32.625 32.600 -1.517 0.000 1.574 198 M HN 0.669 nan 8.290 nan 0.000 0.452 199 S N 2.116 117.724 115.700 -0.153 0.000 2.399 199 S HA 0.241 4.711 4.470 0.000 0.000 0.301 199 S C 0.936 175.633 174.600 0.162 0.000 1.093 199 S CA -0.508 57.707 58.200 0.024 0.000 1.077 199 S CB 0.223 63.448 63.200 0.041 0.000 0.980 199 S HN 0.842 nan 8.310 nan 0.000 0.494 200 S N 4.411 120.293 115.700 0.304 0.000 2.374 200 S HA -0.137 4.333 4.470 0.000 0.000 0.227 200 S C 1.320 176.159 174.600 0.398 0.000 1.037 200 S CA 1.671 60.162 58.200 0.486 0.000 1.024 200 S CB -0.370 63.206 63.200 0.627 0.000 0.861 200 S HN 0.797 nan 8.310 nan 0.000 0.456 201 D N 1.729 122.350 120.400 0.368 0.000 2.123 201 D HA -0.085 4.555 4.640 0.000 0.000 0.196 201 D C 1.720 178.280 176.300 0.434 0.000 0.992 201 D CA 0.950 55.225 54.000 0.460 0.000 0.833 201 D CB -0.592 40.405 40.800 0.329 0.000 0.954 201 D HN 0.301 nan 8.370 nan 0.000 0.455 202 N N 0.185 119.070 118.700 0.308 0.000 2.216 202 N HA -0.075 4.665 4.740 0.000 0.000 0.183 202 N C 2.031 177.748 175.510 0.346 0.000 1.017 202 N CA 0.367 53.593 53.050 0.293 0.000 0.861 202 N CB -0.361 38.243 38.487 0.194 0.000 0.986 202 N HN 0.116 nan 8.380 nan 0.000 0.428 203 V N 0.971 121.080 119.914 0.325 0.000 2.295 203 V HA -0.155 3.965 4.120 0.000 0.000 0.246 203 V C 2.473 178.770 176.094 0.339 0.000 1.049 203 V CA 1.130 63.641 62.300 0.351 0.000 1.024 203 V CB -0.603 31.456 31.823 0.394 0.000 0.648 203 V HN 0.042 nan 8.190 nan 0.000 0.447 204 V N 0.537 120.623 119.914 0.287 0.000 2.332 204 V HA -0.289 3.831 4.120 0.000 0.000 0.248 204 V C 2.746 179.093 176.094 0.421 0.000 1.055 204 V CA 2.113 64.518 62.300 0.176 0.000 1.038 204 V CB -1.259 30.543 31.823 -0.035 0.000 0.651 204 V HN 0.563 nan 8.190 nan 0.000 0.450 205 A N -0.431 122.746 122.820 0.595 0.000 1.933 205 A HA -0.245 4.075 4.320 0.000 0.000 0.218 205 A C 2.100 179.936 177.584 0.420 0.000 1.175 205 A CA 2.014 54.393 52.037 0.570 0.000 0.628 205 A CB -0.699 18.561 19.000 0.433 0.000 0.814 205 A HN 0.523 nan 8.150 nan 0.000 0.444 206 F N 0.832 120.900 119.950 0.197 0.000 2.069 206 F HA -0.175 4.352 4.527 0.000 0.000 0.298 206 F C 1.929 177.744 175.800 0.025 0.000 1.113 206 F CA 1.768 59.810 58.000 0.070 0.000 1.214 206 F CB -0.614 38.437 39.000 0.085 0.000 0.978 206 F HN 0.154 nan 8.300 nan 0.000 0.474 207 L N -1.119 120.006 121.223 -0.163 0.000 2.012 207 L HA -0.303 4.037 4.340 0.000 0.000 0.210 207 L C 2.517 179.290 176.870 -0.161 0.000 1.073 207 L CA 1.814 56.426 54.840 -0.378 0.000 0.748 207 L CB -1.198 40.636 42.059 -0.374 0.000 0.891 207 L HN 0.176 nan 8.230 nan 0.000 0.431 208 Y N -0.164 120.143 120.300 0.012 0.000 2.165 208 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 208 Y C 2.680 178.591 175.900 0.018 0.000 1.155 208 Y CA 1.141 59.275 58.100 0.057 0.000 1.164 208 Y CB -0.489 38.050 38.460 0.132 0.000 0.978 208 Y HN 0.166 nan 8.280 nan 0.000 0.513 209 A N 0.097 122.991 122.820 0.123 0.000 1.940 209 A HA -0.209 4.111 4.320 0.000 0.000 0.219 209 A C 2.396 179.939 177.584 -0.068 0.000 1.176 209 A CA 1.814 53.854 52.037 0.005 0.000 0.631 209 A CB -1.190 17.765 19.000 -0.074 0.000 0.814 209 A HN 0.446 nan 8.150 nan 0.000 0.446 210 A N -0.001 122.728 122.820 -0.152 0.000 1.858 210 A HA -0.036 4.284 4.320 0.000 0.000 0.216 210 A C 2.165 179.760 177.584 0.017 0.000 1.190 210 A CA 1.466 53.443 52.037 -0.101 0.000 0.617 210 A CB -0.727 18.195 19.000 -0.129 0.000 0.827 210 A HN 0.474 nan 8.150 nan 0.000 0.443 211 L N -0.349 120.905 121.223 0.051 0.000 1.990 211 L HA -0.243 4.097 4.340 0.000 0.000 0.213 211 L C 2.454 179.335 176.870 0.019 0.000 1.072 211 L CA 1.744 56.585 54.840 0.001 0.000 0.755 211 L CB -0.796 41.267 42.059 0.005 0.000 0.889 211 L HN 0.373 nan 8.230 nan 0.000 0.432 212 I N 0.121 120.728 120.570 0.061 0.000 2.657 212 I HA -0.272 3.898 4.170 0.000 0.000 0.261 212 I C 1.977 178.096 176.117 0.003 0.000 1.212 212 I CA 1.285 62.616 61.300 0.052 0.000 1.453 212 I CB -0.484 37.554 38.000 0.064 0.000 1.092 212 I HN 0.382 nan 8.210 nan 0.000 0.452 213 N N 0.319 119.014 118.700 -0.008 0.000 2.356 213 N HA 0.038 4.778 4.740 0.000 0.000 0.178 213 N C 1.179 176.684 175.510 -0.009 0.000 1.075 213 N CA 1.050 54.089 53.050 -0.018 0.000 0.889 213 N CB 0.715 39.185 38.487 -0.028 0.000 0.999 213 N HN 0.287 nan 8.380 nan 0.000 0.464 214 G N -0.508 108.286 108.800 -0.009 0.000 2.205 214 G HA2 -0.184 3.776 3.960 0.000 0.000 0.180 214 G HA3 -0.184 3.776 3.960 0.000 0.000 0.180 214 G C -0.712 174.180 174.900 -0.014 0.000 1.004 214 G CA -0.396 44.695 45.100 -0.015 0.000 0.670 214 G HN 0.237 nan 8.290 nan 0.000 0.496 215 E N 1.441 121.648 120.200 0.012 0.000 2.498 215 E HA 0.140 4.490 4.350 0.000 0.000 0.252 215 E C 1.592 178.093 176.600 -0.166 0.000 1.025 215 E CA 0.651 57.090 56.400 0.066 0.000 0.938 215 E CB 0.543 30.407 29.700 0.274 0.000 0.947 215 E HN 0.848 nan 8.360 nan 0.000 0.478 216 R N 4.720 125.171 120.500 -0.082 0.000 1.909 216 R HA 0.042 4.382 4.340 0.000 0.000 0.181 216 R C 2.196 178.294 176.300 -0.337 0.000 1.604 216 R CA 0.228 56.209 56.100 -0.198 0.000 1.298 216 R CB -0.932 29.349 30.300 -0.030 0.000 0.937 216 R HN 0.647 nan 8.270 nan 0.000 0.490 217 W N 3.346 124.534 121.300 -0.187 0.000 2.186 217 W HA -0.408 4.252 4.660 0.000 0.000 0.359 217 W C 1.650 178.075 176.519 -0.156 0.000 1.587 217 W CA 2.190 59.459 57.345 -0.127 0.000 1.656 217 W CB -1.758 27.686 29.460 -0.027 0.000 0.994 217 W HN 0.439 nan 8.180 nan 0.000 0.469 218 F N 1.721 120.825 119.950 -1.410 0.000 2.664 218 F HA 0.309 4.836 4.527 0.000 0.000 0.297 218 F C 0.938 176.347 175.800 -0.652 0.000 1.164 218 F CA 0.104 57.299 58.000 -1.342 0.000 1.472 218 F CB -1.582 36.346 39.000 -1.786 0.000 1.108 218 F HN -0.248 nan 8.300 nan 0.000 0.596 219 V N 3.897 123.238 119.914 -0.955 0.000 2.416 219 V HA -0.034 4.086 4.120 0.000 0.000 0.260 219 V C 1.224 177.110 176.094 -0.346 0.000 1.018 219 V CA 0.419 62.327 62.300 -0.653 0.000 1.120 219 V CB -1.395 30.111 31.823 -0.529 0.000 1.081 219 V HN 0.617 nan 8.190 nan 0.000 0.474 220 T N 1.453 115.845 114.554 -0.270 0.000 2.885 220 T HA 0.059 4.409 4.350 0.000 0.000 0.356 220 T C 0.752 175.361 174.700 -0.152 0.000 1.137 220 T CA 0.278 62.267 62.100 -0.184 0.000 1.014 220 T CB 0.527 69.295 68.868 -0.167 0.000 1.410 220 T HN 0.621 nan 8.240 nan 0.000 0.532 221 N N -1.137 117.491 118.700 -0.121 0.000 2.381 221 N HA 0.204 4.944 4.740 0.000 0.000 0.257 221 N C -1.033 174.423 175.510 -0.090 0.000 1.409 221 N CA -0.356 52.635 53.050 -0.099 0.000 0.836 221 N CB 0.704 39.144 38.487 -0.079 0.000 1.384 221 N HN 0.642 nan 8.380 nan 0.000 0.490 222 T N -0.719 113.772 114.554 -0.105 0.000 2.838 222 T HA 0.481 4.831 4.350 0.000 0.000 0.292 222 T C -1.024 173.608 174.700 -0.113 0.000 1.113 222 T CA -0.477 61.564 62.100 -0.098 0.000 1.008 222 T CB 1.923 70.732 68.868 -0.099 0.000 1.259 222 T HN -0.141 nan 8.240 nan 0.000 0.520 223 S N 1.413 117.051 115.700 -0.103 0.000 2.775 223 S HA 0.431 4.901 4.470 0.000 0.000 0.277 223 S C -0.752 173.784 174.600 -0.105 0.000 1.156 223 S CA -0.651 57.483 58.200 -0.110 0.000 1.081 223 S CB 1.007 64.156 63.200 -0.085 0.000 1.054 223 S HN 0.711 nan 8.310 nan 0.000 0.482 224 M N 3.339 122.856 119.600 -0.138 0.000 2.216 224 M HA 0.426 4.906 4.480 0.000 0.000 0.356 224 M C 0.419 176.671 176.300 -0.081 0.000 1.205 224 M CA -0.094 55.137 55.300 -0.116 0.000 1.122 224 M CB 1.059 33.559 32.600 -0.167 0.000 1.571 224 M HN 0.600 nan 8.290 nan 0.000 0.464 225 S N 2.812 118.494 115.700 -0.029 0.000 2.576 225 S HA 0.053 4.523 4.470 0.000 0.000 0.272 225 S C 0.793 175.422 174.600 0.048 0.000 1.352 225 S CA -0.594 57.608 58.200 0.004 0.000 1.021 225 S CB 0.723 63.935 63.200 0.020 0.000 0.887 225 S HN 0.800 nan 8.310 nan 0.000 0.542 226 L N 3.338 124.596 121.223 0.059 0.000 2.109 226 L HA 0.145 4.485 4.340 0.000 0.000 0.207 226 L C 2.044 179.005 176.870 0.151 0.000 1.086 226 L CA 1.942 56.853 54.840 0.118 0.000 0.760 226 L CB -1.064 41.050 42.059 0.091 0.000 0.910 226 L HN 0.777 nan 8.230 nan 0.000 0.437 227 E N -0.581 119.679 120.200 0.101 0.000 2.208 227 E HA -0.109 4.241 4.350 0.000 0.000 0.193 227 E C 2.240 178.900 176.600 0.100 0.000 0.988 227 E CA 1.145 57.599 56.400 0.090 0.000 0.828 227 E CB -0.289 29.448 29.700 0.062 0.000 0.763 227 E HN 0.679 nan 8.360 nan 0.000 0.478 228 S N -0.881 114.882 115.700 0.106 0.000 2.528 228 S HA -0.033 4.437 4.470 0.000 0.000 0.219 228 S C 1.756 176.464 174.600 0.181 0.000 0.985 228 S CA 0.023 58.290 58.200 0.111 0.000 0.914 228 S CB -0.194 63.046 63.200 0.068 0.000 0.776 228 S HN 0.335 nan 8.310 nan 0.000 0.526 229 Y N 2.677 123.012 120.300 0.059 0.000 2.343 229 Y HA 0.304 4.854 4.550 0.000 0.000 0.294 229 Y C 1.802 177.835 175.900 0.223 0.000 1.122 229 Y CA 0.799 58.956 58.100 0.095 0.000 1.173 229 Y CB -0.718 37.746 38.460 0.008 0.000 1.077 229 Y HN 0.268 nan 8.280 nan 0.000 0.542 230 N N -1.084 117.675 118.700 0.098 0.000 2.223 230 N HA -0.202 4.538 4.740 0.000 0.000 0.185 230 N C 1.743 177.261 175.510 0.014 0.000 1.016 230 N CA 1.499 54.562 53.050 0.020 0.000 0.863 230 N CB -0.207 38.329 38.487 0.083 0.000 0.983 230 N HN 0.296 nan 8.380 nan 0.000 0.429 231 T N -0.356 114.237 114.554 0.064 0.000 2.857 231 T HA -0.140 4.210 4.350 0.000 0.000 0.266 231 T C 1.398 176.135 174.700 0.061 0.000 1.048 231 T CA 0.884 63.018 62.100 0.057 0.000 1.139 231 T CB -0.181 68.732 68.868 0.074 0.000 0.874 231 T HN 0.429 nan 8.240 nan 0.000 0.455 232 W N 1.626 122.861 121.300 -0.109 0.000 2.378 232 W HA 0.112 4.772 4.660 0.000 0.000 0.313 232 W C 2.463 178.876 176.519 -0.176 0.000 1.197 232 W CA 1.448 58.717 57.345 -0.126 0.000 1.304 232 W CB -0.727 28.660 29.460 -0.122 0.000 1.148 232 W HN 0.262 nan 8.180 nan 0.000 0.494 233 A N 0.954 123.681 122.820 -0.155 0.000 1.883 233 A HA -0.272 4.049 4.320 0.000 0.000 0.217 233 A C 1.921 179.362 177.584 -0.239 0.000 1.186 233 A CA 2.220 54.065 52.037 -0.320 0.000 0.624 233 A CB -0.961 17.921 19.000 -0.196 0.000 0.822 233 A HN 0.401 nan 8.150 nan 0.000 0.444 234 K N -1.554 118.761 120.400 -0.142 0.000 2.242 234 K HA -0.179 4.141 4.320 0.000 0.000 0.206 234 K C 1.335 177.859 176.600 -0.127 0.000 1.045 234 K CA 1.653 57.883 56.287 -0.095 0.000 0.930 234 K CB -0.236 32.230 32.500 -0.056 0.000 0.726 234 K HN 0.489 nan 8.250 nan 0.000 0.462 235 T N -1.287 113.139 114.554 -0.214 0.000 3.170 235 T HA 0.182 4.532 4.350 0.000 0.000 0.288 235 T C 0.120 174.644 174.700 -0.292 0.000 0.992 235 T CA -0.355 61.622 62.100 -0.204 0.000 0.909 235 T CB -0.007 68.762 68.868 -0.166 0.000 1.133 235 T HN 0.168 nan 8.240 nan 0.000 0.530 236 N N 0.151 118.605 118.700 -0.409 0.000 2.197 236 N HA 0.174 4.914 4.740 0.000 0.000 0.228 236 N C -0.426 175.035 175.510 -0.081 0.000 1.212 236 N CA -0.123 52.658 53.050 -0.448 0.000 0.883 236 N CB 0.717 38.468 38.487 -1.228 0.000 1.107 236 N HN 0.057 nan 8.380 nan 0.000 0.519 237 S N 0.585 116.260 115.700 -0.041 0.000 3.858 237 S HA -0.171 4.299 4.470 0.000 0.000 0.356 237 S C -0.968 173.651 174.600 0.031 0.000 1.013 237 S CA 0.573 58.775 58.200 0.003 0.000 1.083 237 S CB -1.365 61.824 63.200 -0.019 0.000 0.883 237 S HN 0.347 nan 8.310 nan 0.000 0.475 238 F N 0.923 120.804 119.950 -0.115 0.000 2.569 238 F HA 0.480 5.007 4.527 0.000 0.000 0.312 238 F C 0.780 176.564 175.800 -0.026 0.000 1.109 238 F CA -0.351 57.636 58.000 -0.021 0.000 0.919 238 F CB 1.532 40.557 39.000 0.042 0.000 1.211 238 F HN 0.142 nan 8.300 nan 0.000 0.446 239 T N -0.844 113.804 114.554 0.155 0.000 2.860 239 T HA 0.303 4.653 4.350 0.000 0.000 0.299 239 T C -0.029 174.762 174.700 0.151 0.000 1.045 239 T CA -0.828 61.344 62.100 0.120 0.000 1.071 239 T CB 0.658 69.591 68.868 0.109 0.000 0.985 239 T HN 0.559 nan 8.240 nan 0.000 0.537 240 E N 0.299 120.566 120.200 0.113 0.000 2.373 240 E HA 0.226 4.576 4.350 0.000 0.000 0.267 240 E C -0.635 176.082 176.600 0.195 0.000 1.032 240 E CA -0.619 55.855 56.400 0.124 0.000 0.889 240 E CB 0.749 30.503 29.700 0.091 0.000 0.984 240 E HN 0.434 nan 8.360 nan 0.000 0.425 241 L N 3.829 125.209 121.223 0.263 0.000 2.328 241 L HA 0.018 4.358 4.340 0.000 0.000 0.280 241 L C 1.304 178.302 176.870 0.212 0.000 1.111 241 L CA 0.327 55.339 54.840 0.287 0.000 0.909 241 L CB 0.160 42.432 42.059 0.355 0.000 1.277 241 L HN 0.636 nan 8.230 nan 0.000 0.433 242 S N 1.774 117.580 115.700 0.177 0.000 2.378 242 S HA -0.172 4.298 4.470 0.000 0.000 0.229 242 S C 1.095 175.776 174.600 0.134 0.000 1.052 242 S CA 1.423 59.704 58.200 0.136 0.000 1.084 242 S CB -0.331 62.937 63.200 0.114 0.000 0.950 242 S HN 0.673 nan 8.310 nan 0.000 0.440 243 S N -1.326 114.473 115.700 0.165 0.000 2.998 243 S HA 0.616 5.086 4.470 0.000 0.000 0.321 243 S C 0.322 175.053 174.600 0.219 0.000 1.171 243 S CA 0.132 58.426 58.200 0.156 0.000 0.882 243 S CB 1.159 64.434 63.200 0.124 0.000 1.301 243 S HN 0.799 nan 8.310 nan 0.000 0.629 244 T N -2.120 112.562 114.554 0.214 0.000 3.092 244 T HA 0.290 4.640 4.350 0.000 0.000 0.273 244 T C 0.013 174.899 174.700 0.310 0.000 0.898 244 T CA -0.071 62.199 62.100 0.283 0.000 0.868 244 T CB -0.384 68.554 68.868 0.117 0.000 1.228 244 T HN 0.440 nan 8.240 nan 0.000 0.555 245 D N 2.228 122.733 120.400 0.176 0.000 2.392 245 D HA 0.163 4.803 4.640 0.000 0.000 0.228 245 D C 1.645 177.980 176.300 0.059 0.000 1.003 245 D CA 0.772 54.833 54.000 0.101 0.000 0.917 245 D CB 0.102 40.936 40.800 0.057 0.000 0.890 245 D HN 0.655 nan 8.370 nan 0.000 0.532 246 A N -0.442 122.420 122.820 0.070 0.000 2.307 246 A HA 0.141 4.462 4.320 0.000 0.000 0.218 246 A C 0.779 178.061 177.584 -0.504 0.000 1.228 246 A CA -0.068 51.846 52.037 -0.206 0.000 0.857 246 A CB -0.215 18.612 19.000 -0.289 0.000 0.897 246 A HN 0.075 nan 8.150 nan 0.000 0.495 247 F N -1.744 118.165 119.950 -0.069 0.000 2.781 247 F HA 0.159 4.686 4.527 0.000 0.000 0.322 247 F C 1.916 177.587 175.800 -0.214 0.000 1.108 247 F CA 0.092 57.981 58.000 -0.185 0.000 1.179 247 F CB -0.171 38.712 39.000 -0.195 0.000 1.072 247 F HN 0.036 nan 8.300 nan 0.000 0.545 248 S N 0.910 116.617 115.700 0.013 0.000 2.380 248 S HA -0.318 4.152 4.470 0.000 0.000 0.229 248 S C 2.018 176.569 174.600 -0.080 0.000 1.050 248 S CA 2.317 60.503 58.200 -0.023 0.000 1.100 248 S CB -0.326 62.859 63.200 -0.024 0.000 0.984 248 S HN 0.298 nan 8.310 nan 0.000 0.434 249 M N 1.127 120.654 119.600 -0.120 0.000 2.080 249 M HA -0.064 4.417 4.480 0.000 0.000 0.260 249 M C 2.036 178.219 176.300 -0.196 0.000 1.068 249 M CA 1.468 56.666 55.300 -0.170 0.000 1.109 249 M CB -1.019 31.462 32.600 -0.198 0.000 1.342 249 M HN 0.204 nan 8.290 nan 0.000 0.405 250 L N -0.455 120.631 121.223 -0.229 0.000 1.970 250 L HA -0.217 4.123 4.340 0.000 0.000 0.212 250 L C 2.791 179.525 176.870 -0.227 0.000 1.071 250 L CA 1.426 56.080 54.840 -0.310 0.000 0.751 250 L CB -1.210 40.416 42.059 -0.722 0.000 0.889 250 L HN 0.391 nan 8.230 nan 0.000 0.432 251 A N 0.103 122.786 122.820 -0.228 0.000 1.892 251 A HA -0.255 4.065 4.320 0.000 0.000 0.218 251 A C 2.469 180.078 177.584 0.043 0.000 1.188 251 A CA 2.183 54.255 52.037 0.057 0.000 0.631 251 A CB -0.880 18.163 19.000 0.073 0.000 0.822 251 A HN 0.456 nan 8.150 nan 0.000 0.447 252 A N -0.991 121.818 122.820 -0.019 0.000 2.015 252 A HA 0.159 4.479 4.320 0.000 0.000 0.219 252 A C 2.297 179.866 177.584 -0.026 0.000 1.163 252 A CA 2.335 54.358 52.037 -0.024 0.000 0.646 252 A CB -0.699 18.272 19.000 -0.048 0.000 0.806 252 A HN 0.703 nan 8.150 nan 0.000 0.448 253 K N -0.523 119.854 120.400 -0.039 0.000 2.031 253 K HA -0.067 4.253 4.320 0.000 0.000 0.205 253 K C 2.049 178.684 176.600 0.059 0.000 1.049 253 K CA 2.119 58.395 56.287 -0.018 0.000 0.939 253 K CB -1.508 nan 32.500 nan 0.000 0.717 253 K HN 0.782 nan 8.250 nan 0.000 0.438 254 T N -4.695 109.921 114.554 0.102 0.000 3.044 254 T HA 0.372 4.722 4.350 0.000 0.000 0.250 254 T C 1.649 176.387 174.700 0.063 0.000 1.081 254 T CA 1.043 63.207 62.100 0.107 0.000 1.040 254 T CB 0.294 69.267 68.868 0.176 0.000 0.962 254 T HN 1.419 nan 8.240 nan 0.000 0.506 255 G N 1.254 110.091 108.800 0.062 0.000 2.143 255 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 255 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 255 G C -0.266 174.652 174.900 0.029 0.000 0.991 255 G CA -0.129 44.989 45.100 0.031 0.000 0.689 255 G HN 0.626 nan 8.290 nan 0.000 0.522 256 Q N 0.457 120.306 119.800 0.081 0.000 2.340 256 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 256 Q C 0.459 176.532 176.000 0.121 0.000 1.031 256 Q CA 0.099 55.926 55.803 0.041 0.000 0.804 256 Q CB 1.946 30.657 28.738 -0.045 0.000 1.286 256 Q HN 0.693 nan 8.270 nan 0.000 0.448 257 S N -0.157 115.563 115.700 0.033 0.000 2.632 257 S HA 0.298 4.768 4.470 0.000 0.000 0.267 257 S C 1.226 175.830 174.600 0.007 0.000 1.276 257 S CA -0.674 57.553 58.200 0.044 0.000 0.998 257 S CB 0.838 64.032 63.200 -0.010 0.000 0.953 257 S HN 0.354 nan 8.310 nan 0.000 0.547 258 V N 1.422 121.336 119.914 -0.000 0.000 2.427 258 V HA -0.104 4.016 4.120 0.000 0.000 0.248 258 V C 2.559 178.522 176.094 -0.218 0.000 1.051 258 V CA 2.086 64.297 62.300 -0.149 0.000 1.048 258 V CB -1.300 30.386 31.823 -0.228 0.000 0.666 258 V HN 0.864 nan 8.190 nan 0.000 0.456 259 E N 0.714 120.823 120.200 -0.151 0.000 2.153 259 E HA -0.161 4.189 4.350 0.000 0.000 0.194 259 E C 2.412 178.897 176.600 -0.192 0.000 0.988 259 E CA 1.841 58.144 56.400 -0.162 0.000 0.811 259 E CB -0.440 29.201 29.700 -0.099 0.000 0.746 259 E HN 0.684 nan 8.360 nan 0.000 0.466 260 K N 0.760 121.058 120.400 -0.170 0.000 2.025 260 K HA -0.033 4.287 4.320 0.000 0.000 0.207 260 K C 2.037 178.494 176.600 -0.238 0.000 1.049 260 K CA 1.435 57.613 56.287 -0.181 0.000 0.933 260 K CB -1.084 31.323 32.500 -0.154 0.000 0.714 260 K HN 0.113 nan 8.250 nan 0.000 0.438 261 L N 0.295 121.345 121.223 -0.287 0.000 2.093 261 L HA -0.022 4.318 4.340 0.000 0.000 0.208 261 L C 2.709 179.343 176.870 -0.392 0.000 1.085 261 L CA 0.717 55.354 54.840 -0.338 0.000 0.755 261 L CB -0.362 41.430 42.059 -0.446 0.000 0.904 261 L HN 0.274 nan 8.230 nan 0.000 0.435 262 L N -0.515 120.424 121.223 -0.474 0.000 2.191 262 L HA -0.243 4.097 4.340 0.000 0.000 0.212 262 L C 2.274 178.785 176.870 -0.600 0.000 1.103 262 L CA 1.051 55.447 54.840 -0.739 0.000 0.769 262 L CB -0.552 41.003 42.059 -0.840 0.000 0.908 262 L HN 0.386 nan 8.230 nan 0.000 0.438 263 D N -0.096 120.061 120.400 -0.405 0.000 2.120 263 D HA -0.134 4.506 4.640 0.000 0.000 0.202 263 D C 2.267 178.379 176.300 -0.313 0.000 0.972 263 D CA 1.611 55.413 54.000 -0.331 0.000 0.837 263 D CB 0.273 40.930 40.800 -0.237 0.000 0.989 263 D HN 0.322 nan 8.370 nan 0.000 0.469 264 S N 0.413 115.947 115.700 -0.276 0.000 2.399 264 S HA -0.130 4.340 4.470 0.000 0.000 0.231 264 S C 2.392 176.832 174.600 -0.266 0.000 1.022 264 S CA 0.557 58.611 58.200 -0.242 0.000 0.983 264 S CB -0.663 62.428 63.200 -0.183 0.000 0.803 264 S HN 0.316 nan 8.310 nan 0.000 0.480 265 I N 1.424 121.814 120.570 -0.300 0.000 2.142 265 I HA -0.144 4.026 4.170 0.000 0.000 0.240 265 I C 2.427 178.381 176.117 -0.271 0.000 1.078 265 I CA 1.221 62.378 61.300 -0.238 0.000 1.343 265 I CB -0.592 37.270 38.000 -0.230 0.000 1.046 265 I HN 0.211 nan 8.210 nan 0.000 0.405 266 V N 0.805 120.410 119.914 -0.515 0.000 2.469 266 V HA -0.268 3.852 4.120 0.000 0.000 0.251 266 V C 2.344 178.314 176.094 -0.207 0.000 1.064 266 V CA 1.806 63.708 62.300 -0.662 0.000 1.066 266 V CB -0.833 30.366 31.823 -1.040 0.000 0.667 266 V HN 0.398 nan 8.190 nan 0.000 0.461 267 R N -1.014 119.380 120.500 -0.176 0.000 2.276 267 R HA 0.213 4.553 4.340 0.000 0.000 0.196 267 R C 1.957 178.252 176.300 -0.008 0.000 0.961 267 R CA 0.389 56.448 56.100 -0.067 0.000 1.024 267 R CB 0.038 30.285 30.300 -0.089 0.000 0.940 267 R HN 0.433 nan 8.270 nan 0.000 0.480 268 L N -0.123 121.079 121.223 -0.034 0.000 2.354 268 L HA 0.029 4.369 4.340 0.000 0.000 0.212 268 L C 1.667 178.715 176.870 0.297 0.000 1.091 268 L CA 0.450 55.298 54.840 0.014 0.000 0.828 268 L CB -0.095 41.847 42.059 -0.196 0.000 0.973 268 L HN 0.087 nan 8.230 nan 0.000 0.461 269 N N 0.254 119.106 118.700 0.253 0.000 2.609 269 N HA -0.128 4.613 4.740 0.000 0.000 0.190 269 N C 1.504 177.189 175.510 0.292 0.000 1.157 269 N CA 0.862 54.114 53.050 0.337 0.000 0.918 269 N CB 0.229 38.925 38.487 0.348 0.000 0.978 269 N HN 0.173 nan 8.380 nan 0.000 0.448 270 K N -1.350 119.200 120.400 0.249 0.000 2.308 270 K HA 0.289 4.609 4.320 0.000 0.000 0.197 270 K C 0.386 177.115 176.600 0.215 0.000 1.049 270 K CA 0.553 56.963 56.287 0.204 0.000 0.991 270 K CB 0.902 33.499 32.500 0.160 0.000 0.836 270 K HN 0.145 nan 8.250 nan 0.000 0.500 271 G N 0.413 109.391 108.800 0.297 0.000 2.378 271 G HA2 0.204 4.164 3.960 0.000 0.000 0.302 271 G HA3 0.204 4.164 3.960 0.000 0.000 0.302 271 G C -0.957 174.238 174.900 0.492 0.000 1.669 271 G CA -0.818 44.484 45.100 0.338 0.000 0.920 271 G HN -0.064 nan 8.290 nan 0.000 0.697 272 F N 1.584 121.634 119.950 0.167 0.000 2.727 272 F HA 0.348 4.875 4.527 0.000 0.000 0.302 272 F C 2.014 177.840 175.800 0.044 0.000 1.097 272 F CA 0.026 58.156 58.000 0.216 0.000 1.330 272 F CB 0.513 39.630 39.000 0.195 0.000 1.084 272 F HN 1.216 nan 8.300 nan 0.000 0.578 273 G N 0.777 109.703 108.800 0.209 0.000 2.393 273 G HA2 -0.068 3.892 3.960 0.000 0.000 0.299 273 G HA3 -0.068 3.892 3.960 0.000 0.000 0.299 273 G C 1.379 176.278 174.900 -0.001 0.000 0.990 273 G CA 0.504 45.651 45.100 0.078 0.000 1.118 273 G HN 1.126 nan 8.290 nan 0.000 0.513 274 G N -1.403 107.415 108.800 0.031 0.000 2.175 274 G HA2 -0.329 3.631 3.960 0.000 0.000 0.265 274 G HA3 -0.329 3.631 3.960 0.000 0.000 0.265 274 G C 0.634 175.485 174.900 -0.081 0.000 0.979 274 G CA 1.166 46.256 45.100 -0.016 0.000 0.663 274 G HN 1.033 nan 8.290 nan 0.000 0.533 275 R N -0.073 120.344 120.500 -0.138 0.000 2.674 275 R HA 0.658 4.998 4.340 0.000 0.000 0.266 275 R C -0.092 176.224 176.300 0.025 0.000 1.016 275 R CA 0.171 56.055 56.100 -0.359 0.000 1.062 275 R CB 1.182 30.727 30.300 -1.259 0.000 1.142 275 R HN 0.417 nan 8.270 nan 0.000 0.517 276 T N -1.294 113.284 114.554 0.039 0.000 2.906 276 T HA 0.437 4.787 4.350 0.000 0.000 0.302 276 T C 0.126 175.083 174.700 0.429 0.000 1.002 276 T CA -0.729 61.554 62.100 0.305 0.000 0.988 276 T CB 0.409 69.360 68.868 0.138 0.000 0.972 276 T HN 0.368 nan 8.240 nan 0.000 0.447 277 I N 4.205 125.180 120.570 0.676 0.000 2.396 277 I HA 0.200 4.370 4.170 0.000 0.000 0.289 277 I C 0.823 177.139 176.117 0.332 0.000 1.056 277 I CA -0.525 61.079 61.300 0.507 0.000 1.365 277 I CB 0.441 38.627 38.000 0.310 0.000 1.407 277 I HN 0.785 nan 8.210 nan 0.000 0.509 278 L N 5.701 127.015 121.223 0.151 0.000 3.737 278 L HA -0.358 3.982 4.340 0.000 0.000 0.418 278 L C 0.971 177.754 176.870 -0.145 0.000 1.216 278 L CA 0.493 55.347 54.840 0.023 0.000 0.915 278 L CB -1.563 40.514 42.059 0.029 0.000 1.834 278 L HN 1.012 nan 8.230 nan 0.000 0.943 279 S N -3.748 111.909 115.700 -0.071 0.000 2.929 279 S HA -0.226 4.244 4.470 0.000 0.000 0.271 279 S C 0.088 174.572 174.600 -0.193 0.000 1.295 279 S CA 1.632 59.726 58.200 -0.177 0.000 1.277 279 S CB -1.018 62.000 63.200 -0.302 0.000 1.557 279 S HN 0.502 nan 8.310 nan 0.000 0.666 280 Y N 0.393 120.828 120.300 0.224 0.000 2.387 280 Y HA 0.623 5.173 4.550 0.000 0.000 0.330 280 Y C 1.433 177.401 175.900 0.114 0.000 1.133 280 Y CA -0.537 57.657 58.100 0.158 0.000 1.152 280 Y CB 0.782 39.348 38.460 0.176 0.000 1.215 280 Y HN 0.048 nan 8.280 nan 0.000 0.466 281 G N 0.311 109.178 108.800 0.111 0.000 3.088 281 G HA2 0.314 4.274 3.960 0.000 0.000 0.212 281 G HA3 0.314 4.274 3.960 0.000 0.000 0.212 281 G C -0.279 174.174 174.900 -0.745 0.000 1.173 281 G CA 0.480 45.478 45.100 -0.170 0.000 0.779 281 G HN 0.566 nan 8.290 nan 0.000 0.540 282 S N -1.192 114.106 115.700 -0.670 0.000 2.587 282 S HA 0.514 4.984 4.470 0.000 0.000 0.269 282 S C -0.683 173.824 174.600 -0.156 0.000 1.154 282 S CA -0.941 56.775 58.200 -0.806 0.000 0.824 282 S CB 1.023 64.005 63.200 -0.363 0.000 1.118 282 S HN 0.026 nan 8.310 nan 0.000 0.462 283 L N 1.094 122.416 121.223 0.164 0.000 2.559 283 L HA 0.206 4.546 4.340 0.000 0.000 0.274 283 L C 0.265 177.097 176.870 -0.062 0.000 1.205 283 L CA -0.237 54.767 54.840 0.274 0.000 0.907 283 L CB 0.060 42.365 42.059 0.410 0.000 1.153 283 L HN 0.846 nan 8.230 nan 0.000 0.490 284 C N 4.545 123.601 119.300 -0.407 0.000 2.322 284 C HA 0.388 4.848 4.460 0.000 0.000 0.324 284 C C 0.485 175.297 174.990 -0.296 0.000 1.284 284 C CA -0.690 57.983 59.018 -0.576 0.000 1.606 284 C CB 0.443 27.500 27.740 -1.138 0.000 2.251 284 C HN 0.901 nan 8.230 nan 0.000 0.502 285 D N 2.947 123.267 120.400 -0.134 0.000 2.772 285 D HA 0.092 4.732 4.640 0.000 0.000 0.272 285 D C 0.598 176.890 176.300 -0.014 0.000 1.314 285 D CA -0.032 53.963 54.000 -0.007 0.000 0.835 285 D CB -0.149 40.635 40.800 -0.026 0.000 1.080 285 D HN 0.777 nan 8.370 nan 0.000 0.482 286 E N -0.340 119.843 120.200 -0.030 0.000 2.474 286 E HA 0.118 4.468 4.350 0.000 0.000 0.195 286 E C -0.417 176.005 176.600 -0.297 0.000 1.039 286 E CA 0.056 56.338 56.400 -0.198 0.000 0.881 286 E CB 0.427 29.909 29.700 -0.363 0.000 0.970 286 E HN 0.230 nan 8.360 nan 0.000 0.486 287 F N 1.266 121.221 119.950 0.009 0.000 2.458 287 F HA 0.198 4.725 4.527 0.000 0.000 0.336 287 F C 0.872 176.727 175.800 0.093 0.000 1.114 287 F CA -1.078 56.961 58.000 0.066 0.000 0.987 287 F CB 1.467 40.549 39.000 0.137 0.000 1.130 287 F HN -0.269 nan 8.300 nan 0.000 0.458 288 T N -0.141 114.544 114.554 0.217 0.000 2.918 288 T HA 0.341 4.691 4.350 0.000 0.000 0.283 288 T C -2.139 172.652 174.700 0.151 0.000 1.001 288 T CA -2.073 60.118 62.100 0.152 0.000 1.041 288 T CB 1.761 70.673 68.868 0.074 0.000 1.028 288 T HN 0.239 nan 8.240 nan 0.000 0.511 289 P HA -0.121 nan 4.420 nan 0.000 0.216 289 P C 1.629 178.930 177.300 0.001 0.000 1.154 289 P CA 1.397 64.484 63.100 -0.022 0.000 0.865 289 P CB -0.277 31.230 31.700 -0.321 0.000 0.789 290 T N -0.597 113.954 114.554 -0.006 0.000 2.746 290 T HA -0.173 4.177 4.350 0.000 0.000 0.267 290 T C 1.614 176.353 174.700 0.065 0.000 1.039 290 T CA 1.317 63.425 62.100 0.014 0.000 1.142 290 T CB -0.723 68.148 68.868 0.004 0.000 0.866 290 T HN 0.334 nan 8.240 nan 0.000 0.444 291 E N 0.409 120.669 120.200 0.100 0.000 2.085 291 E HA -0.114 4.236 4.350 0.000 0.000 0.194 291 E C 2.398 179.100 176.600 0.170 0.000 0.994 291 E CA 1.119 57.606 56.400 0.144 0.000 0.801 291 E CB -0.269 29.554 29.700 0.205 0.000 0.743 291 E HN 0.285 nan 8.360 nan 0.000 0.453 292 V N 1.840 121.864 119.914 0.183 0.000 2.261 292 V HA -0.266 3.854 4.120 0.000 0.000 0.246 292 V C 2.335 178.507 176.094 0.129 0.000 1.047 292 V CA 1.257 63.648 62.300 0.151 0.000 1.015 292 V CB -0.454 31.469 31.823 0.167 0.000 0.642 292 V HN 0.267 nan 8.190 nan 0.000 0.446 293 I N 0.316 120.970 120.570 0.140 0.000 2.113 293 I HA -0.301 3.869 4.170 0.000 0.000 0.242 293 I C 2.682 178.909 176.117 0.182 0.000 1.064 293 I CA 2.026 63.442 61.300 0.193 0.000 1.320 293 I CB -1.288 36.768 38.000 0.094 0.000 1.028 293 I HN 0.350 nan 8.210 nan 0.000 0.406 294 R N 0.013 120.580 120.500 0.112 0.000 2.075 294 R HA -0.152 4.188 4.340 0.000 0.000 0.232 294 R C 2.274 178.609 176.300 0.059 0.000 1.126 294 R CA 1.062 57.214 56.100 0.086 0.000 0.963 294 R CB -0.285 30.056 30.300 0.069 0.000 0.858 294 R HN 0.519 nan 8.270 nan 0.000 0.435 295 Q N -0.457 119.375 119.800 0.053 0.000 2.123 295 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 295 Q C 1.975 177.934 176.000 -0.067 0.000 0.966 295 Q CA 1.027 56.843 55.803 0.022 0.000 0.845 295 Q CB 0.246 29.020 28.738 0.060 0.000 0.907 295 Q HN 0.278 nan 8.270 nan 0.000 0.439 296 M N -1.533 117.975 119.600 -0.153 0.000 2.394 296 M HA -0.020 4.460 4.480 0.000 0.000 0.266 296 M C 0.611 176.467 176.300 -0.739 0.000 1.098 296 M CA 1.398 56.405 55.300 -0.488 0.000 1.149 296 M CB -0.026 32.173 32.600 -0.667 0.000 1.369 296 M HN 0.210 nan 8.290 nan 0.000 0.450 297 Y N -0.349 119.963 120.300 0.020 0.000 2.610 297 Y HA 0.456 5.006 4.550 0.000 0.000 0.254 297 Y C 1.237 177.145 175.900 0.013 0.000 1.110 297 Y CA -0.505 57.603 58.100 0.013 0.000 1.238 297 Y CB -0.207 38.256 38.460 0.005 0.000 1.322 297 Y HN 0.333 nan 8.280 nan 0.000 0.547 298 G N 1.680 110.547 108.800 0.113 0.000 2.121 298 G HA2 -0.149 3.811 3.960 0.000 0.000 0.237 298 G HA3 -0.149 3.811 3.960 0.000 0.000 0.237 298 G C 0.294 175.242 174.900 0.080 0.000 0.628 298 G CA 1.139 46.287 45.100 0.080 0.000 1.062 298 G HN 0.283 nan 8.290 nan 0.000 0.350 299 V N 1.764 121.724 119.914 0.078 0.000 3.279 299 V HA 0.273 4.393 4.120 0.000 0.000 0.213 299 V C 0.989 177.105 176.094 0.037 0.000 1.335 299 V CA 1.040 63.372 62.300 0.053 0.000 1.317 299 V CB 0.232 32.084 31.823 0.048 0.000 1.209 299 V HN 0.652 nan 8.190 nan 0.000 0.525 300 N N 0.000 118.722 118.700 0.036 0.000 1.763 300 N HA 0.000 4.740 4.740 0.000 0.000 0.220 300 N CA 0.000 53.065 53.050 0.025 0.000 0.885 300 N CB 0.000 38.494 38.487 0.011 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667