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 1ptv_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKT DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHSSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.675 176.600 0.124 0.000 1.382 2 E CA 0.000 56.449 56.400 0.081 0.000 0.976 2 E CB 0.000 29.748 29.700 0.080 0.000 0.812 3 M N 0.926 120.608 119.600 0.137 0.000 2.388 3 M HA 0.270 4.751 4.480 0.001 0.000 0.265 3 M C 1.416 177.934 176.300 0.363 0.000 1.088 3 M CA 1.150 56.591 55.300 0.235 0.000 1.134 3 M CB 0.043 32.689 32.600 0.076 0.000 1.384 3 M HN 0.546 nan 8.290 nan 0.000 0.447 4 E N 1.543 121.884 120.200 0.235 0.000 2.107 4 E HA -0.109 4.241 4.350 0.001 0.000 0.191 4 E C 1.849 178.602 176.600 0.255 0.000 0.982 4 E CA 1.034 57.581 56.400 0.245 0.000 0.809 4 E CB 0.202 29.980 29.700 0.129 0.000 0.756 4 E HN 0.567 nan 8.360 nan 0.000 0.459 5 K N 0.475 120.981 120.400 0.177 0.000 2.025 5 K HA -0.167 4.153 4.320 0.001 0.000 0.207 5 K C 2.226 178.898 176.600 0.120 0.000 1.049 5 K CA 1.331 57.694 56.287 0.126 0.000 0.933 5 K CB -0.120 32.431 32.500 0.084 0.000 0.714 5 K HN 0.146 nan 8.250 nan 0.000 0.438 6 E N 0.544 120.831 120.200 0.146 0.000 2.058 6 E HA -0.222 4.128 4.350 0.001 0.000 0.194 6 E C 1.903 178.520 176.600 0.028 0.000 0.997 6 E CA 1.036 57.488 56.400 0.085 0.000 0.801 6 E CB -0.113 29.689 29.700 0.170 0.000 0.746 6 E HN 0.208 nan 8.360 nan 0.000 0.450 7 F N 1.946 121.950 119.950 0.090 0.000 2.065 7 F HA -0.233 4.295 4.527 0.001 0.000 0.298 7 F C 2.053 177.895 175.800 0.071 0.000 1.112 7 F CA 2.199 60.262 58.000 0.104 0.000 1.212 7 F CB -0.154 39.004 39.000 0.264 0.000 0.975 7 F HN 0.040 nan 8.300 nan 0.000 0.476 8 E N -0.498 119.801 120.200 0.165 0.000 2.110 8 E HA -0.302 4.049 4.350 0.001 0.000 0.193 8 E C 2.205 178.761 176.600 -0.073 0.000 0.988 8 E CA 1.336 57.776 56.400 0.066 0.000 0.804 8 E CB -0.319 29.467 29.700 0.144 0.000 0.745 8 E HN 0.601 nan 8.360 nan 0.000 0.458 9 Q N 0.673 120.417 119.800 -0.094 0.000 2.050 9 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 9 Q C 2.159 178.009 176.000 -0.249 0.000 0.980 9 Q CA 1.322 57.044 55.803 -0.135 0.000 0.840 9 Q CB 0.004 28.675 28.738 -0.111 0.000 0.898 9 Q HN 0.299 nan 8.270 nan 0.000 0.424 10 I N 0.575 120.890 120.570 -0.426 0.000 2.252 10 I HA -0.232 3.939 4.170 0.001 0.000 0.245 10 I C 1.812 177.591 176.117 -0.564 0.000 1.102 10 I CA 1.059 61.943 61.300 -0.693 0.000 1.385 10 I CB -0.305 36.831 38.000 -1.441 0.000 1.064 10 I HN 0.212 nan 8.210 nan 0.000 0.414 11 D N 1.302 121.456 120.400 -0.410 0.000 2.084 11 D HA -0.194 4.446 4.640 0.001 0.000 0.196 11 D C 2.190 178.427 176.300 -0.105 0.000 0.985 11 D CA 1.374 55.278 54.000 -0.161 0.000 0.826 11 D CB -0.105 40.561 40.800 -0.223 0.000 0.978 11 D HN 0.328 nan 8.370 nan 0.000 0.456 12 K N 0.344 120.679 120.400 -0.108 0.000 2.044 12 K HA -0.142 4.179 4.320 0.001 0.000 0.210 12 K C 1.819 178.374 176.600 -0.075 0.000 1.049 12 K CA 2.003 58.251 56.287 -0.065 0.000 0.927 12 K CB -0.485 31.982 32.500 -0.055 0.000 0.713 12 K HN 0.145 nan 8.250 nan 0.000 0.443 13 S N -0.149 115.480 115.700 -0.118 0.000 2.603 13 S HA 0.154 4.625 4.470 0.001 0.000 0.220 13 S C 1.127 175.660 174.600 -0.112 0.000 0.967 13 S CA 0.119 58.252 58.200 -0.113 0.000 0.920 13 S CB -0.310 62.807 63.200 -0.138 0.000 0.773 13 S HN 0.661 nan 8.310 nan 0.000 0.529 14 G N 1.955 110.692 108.800 -0.105 0.000 2.393 14 G HA2 -0.257 3.704 3.960 0.001 0.000 0.299 14 G HA3 -0.257 3.704 3.960 0.001 0.000 0.299 14 G C 0.259 175.106 174.900 -0.088 0.000 0.990 14 G CA 0.427 45.495 45.100 -0.053 0.000 1.118 14 G HN 1.330 nan 8.290 nan 0.000 0.513 15 S N -2.211 113.351 115.700 -0.231 0.000 2.581 15 S HA 0.295 4.765 4.470 0.001 0.000 0.245 15 S C 1.101 175.537 174.600 -0.272 0.000 1.115 15 S CA -0.080 57.989 58.200 -0.219 0.000 1.093 15 S CB -0.109 62.961 63.200 -0.216 0.000 0.853 15 S HN 0.496 nan 8.310 nan 0.000 0.479 16 W N 1.568 122.811 121.300 -0.096 0.000 2.402 16 W HA 0.089 4.749 4.660 0.001 0.000 0.286 16 W C 2.563 179.087 176.519 0.008 0.000 1.221 16 W CA 0.826 58.125 57.345 -0.077 0.000 1.257 16 W CB -0.229 29.164 29.460 -0.111 0.000 1.120 16 W HN 0.574 nan 8.180 nan 0.000 0.551 17 A N 0.525 123.465 122.820 0.200 0.000 1.877 17 A HA -0.120 4.201 4.320 0.001 0.000 0.216 17 A C 2.073 179.751 177.584 0.157 0.000 1.186 17 A CA 2.481 54.623 52.037 0.174 0.000 0.620 17 A CB -1.285 17.778 19.000 0.106 0.000 0.822 17 A HN 0.193 nan 8.150 nan 0.000 0.443 18 A N -0.018 122.843 122.820 0.068 0.000 1.855 18 A HA -0.032 4.289 4.320 0.001 0.000 0.215 18 A C 2.039 179.645 177.584 0.035 0.000 1.191 18 A CA 1.517 53.570 52.037 0.026 0.000 0.613 18 A CB -0.548 18.433 19.000 -0.032 0.000 0.829 18 A HN 0.396 nan 8.150 nan 0.000 0.442 19 I N -1.351 119.225 120.570 0.010 0.000 2.151 19 I HA -0.274 3.896 4.170 0.001 0.000 0.243 19 I C 2.451 178.655 176.117 0.144 0.000 1.080 19 I CA 1.978 63.291 61.300 0.022 0.000 1.339 19 I CB -1.438 36.518 38.000 -0.073 0.000 1.039 19 I HN 0.570 nan 8.210 nan 0.000 0.409 20 Y N 1.762 122.123 120.300 0.103 0.000 2.242 20 Y HA -0.220 4.330 4.550 0.001 0.000 0.291 20 Y C 2.722 178.682 175.900 0.101 0.000 1.137 20 Y CA 1.579 59.754 58.100 0.125 0.000 1.181 20 Y CB -0.340 38.205 38.460 0.141 0.000 0.989 20 Y HN 0.262 nan 8.280 nan 0.000 0.527 21 Q N -0.237 119.593 119.800 0.051 0.000 2.124 21 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 21 Q C 1.686 177.730 176.000 0.074 0.000 0.977 21 Q CA 1.539 57.363 55.803 0.036 0.000 0.850 21 Q CB -0.103 28.695 28.738 0.100 0.000 0.901 21 Q HN 0.478 nan 8.270 nan 0.000 0.429 22 D N 0.632 121.054 120.400 0.037 0.000 2.117 22 D HA -0.128 4.512 4.640 0.001 0.000 0.197 22 D C 1.835 178.150 176.300 0.026 0.000 0.987 22 D CA 0.962 54.985 54.000 0.038 0.000 0.829 22 D CB -0.116 40.693 40.800 0.015 0.000 0.961 22 D HN 0.247 nan 8.370 nan 0.000 0.460 23 I N 0.740 121.298 120.570 -0.021 0.000 2.179 23 I HA -0.242 3.928 4.170 0.001 0.000 0.242 23 I C 2.612 178.666 176.117 -0.105 0.000 1.088 23 I CA 0.995 62.273 61.300 -0.036 0.000 1.357 23 I CB -0.101 37.899 38.000 -0.000 0.000 1.051 23 I HN -0.094 nan 8.210 nan 0.000 0.409 24 R N -0.276 120.075 120.500 -0.249 0.000 2.091 24 R HA -0.184 4.156 4.340 0.001 0.000 0.238 24 R C 2.319 178.473 176.300 -0.242 0.000 1.136 24 R CA 1.348 57.270 56.100 -0.298 0.000 0.959 24 R CB -0.508 29.538 30.300 -0.425 0.000 0.856 24 R HN 0.531 nan 8.270 nan 0.000 0.437 25 H N -0.030 118.972 119.070 -0.112 0.000 2.428 25 H HA -0.029 4.527 4.556 0.001 0.000 0.296 25 H C 1.420 176.709 175.328 -0.064 0.000 1.062 25 H CA 1.115 57.117 56.048 -0.076 0.000 1.350 25 H CB 0.331 30.054 29.762 -0.065 0.000 1.403 25 H HN 0.356 nan 8.280 nan 0.000 0.533 26 E N 0.676 120.899 120.200 0.039 0.000 2.442 26 E HA 0.160 4.510 4.350 0.001 0.000 0.195 26 E C 0.821 177.405 176.600 -0.026 0.000 1.030 26 E CA -0.109 56.295 56.400 0.006 0.000 0.869 26 E CB 0.406 30.115 29.700 0.015 0.000 0.857 26 E HN 0.243 nan 8.360 nan 0.000 0.505 27 A N 1.445 124.243 122.820 -0.036 0.000 2.531 27 A HA 0.075 4.396 4.320 0.001 0.000 0.236 27 A C 0.491 178.025 177.584 -0.082 0.000 1.062 27 A CA -0.088 51.932 52.037 -0.027 0.000 0.760 27 A CB 0.269 19.264 19.000 -0.007 0.000 0.995 27 A HN 0.071 nan 8.150 nan 0.000 0.501 28 S N 0.506 116.143 115.700 -0.105 0.000 2.569 28 S HA 0.232 4.702 4.470 0.001 0.000 0.274 28 S C -0.038 174.332 174.600 -0.383 0.000 1.353 28 S CA 0.397 58.385 58.200 -0.354 0.000 1.023 28 S CB 0.340 63.327 63.200 -0.355 0.000 0.876 28 S HN 0.761 nan 8.310 nan 0.000 0.540 29 D N 0.607 120.574 120.400 -0.721 0.000 2.479 29 D HA 0.473 5.113 4.640 0.001 0.000 0.246 29 D C -1.529 174.318 176.300 -0.755 0.000 1.336 29 D CA -0.325 53.400 54.000 -0.458 0.000 0.967 29 D CB 0.239 40.897 40.800 -0.236 0.000 1.275 29 D HN 0.168 nan 8.370 nan 0.000 0.577 30 F N 2.936 122.548 119.950 -0.563 0.000 2.556 30 F HA 0.606 5.133 4.527 0.001 0.000 0.327 30 F C -1.614 174.132 175.800 -0.089 0.000 1.059 30 F CA -1.914 55.808 58.000 -0.464 0.000 0.953 30 F CB 1.323 39.865 39.000 -0.764 0.000 1.227 30 F HN 0.096 nan 8.300 nan 0.000 0.478 31 P HA 0.128 nan 4.420 nan 0.000 0.272 31 P C -0.790 176.693 177.300 0.306 0.000 1.230 31 P CA -0.223 63.006 63.100 0.215 0.000 0.788 31 P CB 0.903 32.687 31.700 0.140 0.000 0.949 32 C N 2.138 121.582 119.300 0.240 0.000 3.114 32 C HA 0.292 4.753 4.460 0.001 0.000 0.215 32 C C 1.985 177.036 174.990 0.102 0.000 1.759 32 C CA -0.287 58.855 59.018 0.207 0.000 1.455 32 C CB -1.244 26.611 27.740 0.191 0.000 2.528 32 C HN 0.631 nan 8.230 nan 0.000 0.511 33 R N 1.193 121.745 120.500 0.086 0.000 2.097 33 R HA -0.114 4.227 4.340 0.001 0.000 0.236 33 R C 2.076 178.365 176.300 -0.019 0.000 1.135 33 R CA 1.792 57.913 56.100 0.035 0.000 0.934 33 R CB -0.600 29.724 30.300 0.040 0.000 0.846 33 R HN 0.486 nan 8.270 nan 0.000 0.431 34 V N 0.563 120.468 119.914 -0.015 0.000 2.332 34 V HA -0.255 3.865 4.120 0.001 0.000 0.248 34 V C 2.294 178.173 176.094 -0.359 0.000 1.055 34 V CA 1.956 64.195 62.300 -0.102 0.000 1.038 34 V CB -0.992 30.839 31.823 0.013 0.000 0.651 34 V HN 0.485 nan 8.190 nan 0.000 0.450 35 A N -0.404 122.231 122.820 -0.308 0.000 1.978 35 A HA -0.195 4.126 4.320 0.001 0.000 0.220 35 A C 2.096 179.477 177.584 -0.338 0.000 1.170 35 A CA 1.587 53.328 52.037 -0.494 0.000 0.636 35 A CB -0.327 18.665 19.000 -0.014 0.000 0.810 35 A HN 0.424 nan 8.150 nan 0.000 0.448 36 K N -0.612 119.686 120.400 -0.170 0.000 2.444 36 K HA 0.209 4.530 4.320 0.001 0.000 0.193 36 K C -0.156 176.381 176.600 -0.105 0.000 1.024 36 K CA -0.222 56.005 56.287 -0.100 0.000 1.077 36 K CB -0.406 32.073 32.500 -0.036 0.000 0.833 36 K HN 0.296 nan 8.250 nan 0.000 0.517 37 L N 1.842 122.973 121.223 -0.153 0.000 2.453 37 L HA 0.068 4.409 4.340 0.001 0.000 0.272 37 L C -1.328 175.482 176.870 -0.100 0.000 1.182 37 L CA -1.569 53.204 54.840 -0.112 0.000 0.858 37 L CB 0.275 42.258 42.059 -0.126 0.000 1.120 37 L HN -0.086 nan 8.230 nan 0.000 0.474 38 P HA -0.186 nan 4.420 nan 0.000 0.217 38 P C 1.023 178.300 177.300 -0.038 0.000 1.148 38 P CA 1.386 64.462 63.100 -0.041 0.000 0.828 38 P CB 0.136 31.822 31.700 -0.024 0.000 0.783 39 K N -1.544 118.831 120.400 -0.042 0.000 2.439 39 K HA -0.003 4.317 4.320 0.001 0.000 0.197 39 K C 1.044 177.627 176.600 -0.029 0.000 1.041 39 K CA 1.114 57.386 56.287 -0.025 0.000 0.970 39 K CB -0.443 32.047 32.500 -0.017 0.000 0.773 39 K HN 0.046 nan 8.250 nan 0.000 0.479 40 N N 1.174 119.822 118.700 -0.086 0.000 2.205 40 N HA 0.014 4.755 4.740 0.001 0.000 0.201 40 N C 0.826 176.306 175.510 -0.051 0.000 1.128 40 N CA 0.157 53.145 53.050 -0.103 0.000 0.867 40 N CB 0.591 38.822 38.487 -0.425 0.000 0.996 40 N HN 0.307 nan 8.380 nan 0.000 0.503 41 K N 1.904 122.281 120.400 -0.039 0.000 2.044 41 K HA -0.154 4.166 4.320 0.001 0.000 0.210 41 K C 1.124 177.734 176.600 0.016 0.000 1.049 41 K CA 1.664 57.942 56.287 -0.014 0.000 0.927 41 K CB 0.060 32.552 32.500 -0.012 0.000 0.713 41 K HN 0.161 nan 8.250 nan 0.000 0.443 42 N N 0.325 119.041 118.700 0.028 0.000 2.501 42 N HA -0.084 4.656 4.740 0.001 0.000 0.195 42 N C 0.578 176.125 175.510 0.063 0.000 1.213 42 N CA 0.530 53.600 53.050 0.034 0.000 0.864 42 N CB 0.074 38.580 38.487 0.032 0.000 0.999 42 N HN 0.214 nan 8.380 nan 0.000 0.454 43 R N -0.854 119.710 120.500 0.107 0.000 2.397 43 R HA 0.243 4.583 4.340 0.001 0.000 0.241 43 R C -0.525 175.870 176.300 0.159 0.000 0.914 43 R CA -0.205 55.997 56.100 0.171 0.000 1.071 43 R CB 0.238 30.725 30.300 0.312 0.000 1.116 43 R HN 0.160 nan 8.270 nan 0.000 0.524 44 N N 0.776 119.538 118.700 0.104 0.000 2.342 44 N HA 0.129 4.870 4.740 0.001 0.000 0.293 44 N C 0.128 175.611 175.510 -0.045 0.000 1.026 44 N CA -0.211 52.881 53.050 0.070 0.000 0.857 44 N CB 2.200 40.743 38.487 0.095 0.000 1.256 44 N HN 0.007 nan 8.380 nan 0.000 0.484 45 R N 1.873 122.283 120.500 -0.150 0.000 2.073 45 R HA 0.016 4.356 4.340 0.001 0.000 0.229 45 R C -0.355 175.612 176.300 -0.555 0.000 1.120 45 R CA 1.333 57.183 56.100 -0.416 0.000 0.967 45 R CB 0.204 30.140 30.300 -0.607 0.000 0.862 45 R HN 0.486 nan 8.270 nan 0.000 0.436 46 Y N -0.337 119.978 120.300 0.024 0.000 2.376 46 Y HA 0.327 4.878 4.550 0.002 0.000 0.340 46 Y C 0.767 176.685 175.900 0.031 0.000 0.965 46 Y CA -1.168 56.948 58.100 0.027 0.000 1.078 46 Y CB 1.458 39.934 38.460 0.028 0.000 1.193 46 Y HN -0.149 nan 8.280 nan 0.000 0.452 47 R N 1.755 122.361 120.500 0.177 0.000 2.127 47 R HA -0.157 4.183 4.340 0.001 0.000 0.238 47 R C 0.486 176.848 176.300 0.104 0.000 1.134 47 R CA 2.266 58.431 56.100 0.108 0.000 0.975 47 R CB -0.084 30.269 30.300 0.088 0.000 0.865 47 R HN 0.947 nan 8.270 nan 0.000 0.447 48 D N -0.398 120.076 120.400 0.124 0.000 2.328 48 D HA 0.008 4.648 4.640 0.001 0.000 0.221 48 D C -0.134 176.214 176.300 0.079 0.000 1.072 48 D CA -0.063 53.987 54.000 0.084 0.000 0.850 48 D CB 0.413 41.249 40.800 0.061 0.000 0.922 48 D HN -0.029 nan 8.370 nan 0.000 0.516 49 V N 0.849 120.833 119.914 0.117 0.000 2.380 49 V HA 0.395 4.516 4.120 0.001 0.000 0.286 49 V C -0.360 175.780 176.094 0.077 0.000 1.015 49 V CA -0.541 61.812 62.300 0.089 0.000 0.834 49 V CB 1.442 33.343 31.823 0.132 0.000 1.009 49 V HN 0.040 nan 8.190 nan 0.000 0.428 50 S N 5.947 121.657 115.700 0.017 0.000 2.595 50 S HA 0.717 5.187 4.470 0.001 0.000 0.281 50 S C -2.960 171.591 174.600 -0.082 0.000 1.117 50 S CA -1.177 57.039 58.200 0.028 0.000 0.873 50 S CB 2.915 66.151 63.200 0.060 0.000 1.108 50 S HN 0.575 nan 8.310 nan 0.000 0.477 51 P HA 0.418 nan 4.420 nan 0.000 0.290 51 P C -1.042 176.265 177.300 0.013 0.000 1.276 51 P CA -0.468 62.589 63.100 -0.072 0.000 0.808 51 P CB 0.244 31.959 31.700 0.025 0.000 0.966 52 F N 1.561 121.550 119.950 0.064 0.000 2.496 52 F HA 0.028 4.555 4.527 0.001 0.000 0.344 52 F C 1.931 177.746 175.800 0.025 0.000 1.155 52 F CA 0.267 58.312 58.000 0.076 0.000 1.302 52 F CB -0.255 38.786 39.000 0.068 0.000 1.159 52 F HN 0.315 nan 8.300 nan 0.000 0.595 53 D N 0.195 120.764 120.400 0.283 0.000 2.144 53 D HA -0.217 4.423 4.640 0.001 0.000 0.199 53 D C 2.029 178.406 176.300 0.129 0.000 0.984 53 D CA 2.079 56.184 54.000 0.175 0.000 0.834 53 D CB -0.499 40.391 40.800 0.151 0.000 0.955 53 D HN 0.799 nan 8.370 nan 0.000 0.465 54 H N 0.550 119.659 119.070 0.065 0.000 2.421 54 H HA -0.014 4.542 4.556 0.001 0.000 0.298 54 H C 1.599 176.961 175.328 0.056 0.000 1.087 54 H CA 2.043 58.079 56.048 -0.019 0.000 1.330 54 H CB -0.233 29.393 29.762 -0.227 0.000 1.388 54 H HN 0.067 nan 8.280 nan 0.000 0.526 55 S N 0.484 115.949 115.700 -0.391 0.000 2.559 55 S HA 0.126 4.597 4.470 0.001 0.000 0.226 55 S C 0.820 175.406 174.600 -0.023 0.000 1.000 55 S CA -0.627 57.477 58.200 -0.160 0.000 0.948 55 S CB -0.101 63.000 63.200 -0.165 0.000 0.870 55 S HN 0.653 nan 8.310 nan 0.000 0.497 56 R N 1.174 121.673 120.500 -0.003 0.000 2.734 56 R HA 0.277 4.617 4.340 0.001 0.000 0.266 56 R C -0.359 175.934 176.300 -0.011 0.000 1.044 56 R CA -0.401 55.701 56.100 0.004 0.000 1.128 56 R CB 0.125 30.461 30.300 0.060 0.000 1.010 56 R HN 0.121 nan 8.270 nan 0.000 0.461 57 I N 2.277 122.812 120.570 -0.059 0.000 2.342 57 I HA 0.176 4.347 4.170 0.001 0.000 0.291 57 I C 0.307 176.383 176.117 -0.070 0.000 1.010 57 I CA -0.459 60.801 61.300 -0.066 0.000 1.308 57 I CB 1.260 39.190 38.000 -0.116 0.000 1.400 57 I HN 0.650 nan 8.210 nan 0.000 0.488 58 K N 6.616 127.011 120.400 -0.008 0.000 2.211 58 K HA 0.515 4.835 4.320 0.001 0.000 0.275 58 K C -0.585 176.038 176.600 0.038 0.000 1.024 58 K CA -0.639 55.664 56.287 0.026 0.000 0.887 58 K CB 1.556 34.103 32.500 0.080 0.000 1.084 58 K HN 0.407 nan 8.250 nan 0.000 0.463 59 L N 3.163 124.380 121.223 -0.010 0.000 2.417 59 L HA 0.142 4.482 4.340 0.001 0.000 0.268 59 L C 0.760 177.711 176.870 0.136 0.000 1.158 59 L CA -0.223 54.600 54.840 -0.028 0.000 0.819 59 L CB 0.311 42.323 42.059 -0.078 0.000 1.112 59 L HN 0.655 nan 8.230 nan 0.000 0.458 60 H N 1.449 120.525 119.070 0.010 0.000 2.813 60 H HA 0.077 4.633 4.556 0.000 0.000 0.312 60 H C -0.334 175.009 175.328 0.025 0.000 1.228 60 H CA -0.519 55.543 56.048 0.023 0.000 1.154 60 H CB -0.008 29.780 29.762 0.042 0.000 1.418 60 H HN 0.535 nan 8.280 nan 0.000 0.525 61 Q N 0.095 119.970 119.800 0.124 0.000 2.309 61 Q HA 0.263 4.604 4.340 0.001 0.000 0.264 61 Q C -0.334 175.701 176.000 0.058 0.000 1.008 61 Q CA -0.873 54.977 55.803 0.079 0.000 0.853 61 Q CB 1.615 30.386 28.738 0.056 0.000 1.314 61 Q HN 0.349 nan 8.270 nan 0.000 0.448 62 E N 1.205 121.434 120.200 0.049 0.000 2.320 62 E HA -0.051 4.300 4.350 0.001 0.000 0.189 62 E C -0.449 176.170 176.600 0.032 0.000 1.100 62 E CA 0.215 56.637 56.400 0.037 0.000 1.009 62 E CB 0.263 29.982 29.700 0.031 0.000 1.145 62 E HN 0.715 nan 8.360 nan 0.000 0.454 63 D N 0.389 120.808 120.400 0.033 0.000 3.161 63 D HA -0.038 4.602 4.640 0.001 0.000 0.287 63 D C 0.036 176.351 176.300 0.024 0.000 1.343 63 D CA 0.237 54.256 54.000 0.031 0.000 1.070 63 D CB 0.582 41.406 40.800 0.040 0.000 1.188 63 D HN -0.036 nan 8.370 nan 0.000 0.409 64 N N -0.084 118.623 118.700 0.012 0.000 2.572 64 N HA 0.114 4.854 4.740 0.001 0.000 0.287 64 N C -1.257 174.242 175.510 -0.018 0.000 1.136 64 N CA -0.257 52.798 53.050 0.009 0.000 0.900 64 N CB 1.561 40.051 38.487 0.005 0.000 1.484 64 N HN 0.138 nan 8.380 nan 0.000 0.526 65 D N 1.846 122.257 120.400 0.019 0.000 2.336 65 D HA -0.061 4.579 4.640 0.001 0.000 0.229 65 D C 0.010 176.310 176.300 0.000 0.000 1.061 65 D CA 0.120 54.126 54.000 0.010 0.000 0.875 65 D CB -0.467 40.361 40.800 0.048 0.000 0.904 65 D HN 0.420 nan 8.370 nan 0.000 0.525 66 Y N 0.751 120.986 120.300 -0.107 0.000 2.316 66 Y HA 0.463 5.013 4.550 0.000 0.000 0.331 66 Y C -0.603 175.214 175.900 -0.140 0.000 1.083 66 Y CA -0.965 57.076 58.100 -0.097 0.000 1.206 66 Y CB 0.577 38.998 38.460 -0.065 0.000 1.195 66 Y HN 0.001 nan 8.280 nan 0.000 0.497 67 I N 6.231 126.184 120.570 -1.027 0.000 2.692 67 I HA 0.256 4.426 4.170 0.001 0.000 0.293 67 I C -1.244 174.246 176.117 -1.044 0.000 1.200 67 I CA -0.827 59.973 61.300 -0.832 0.000 1.036 67 I CB 1.487 39.255 38.000 -0.387 0.000 1.258 67 I HN 0.655 nan 8.210 nan 0.000 0.421 68 N N 6.532 124.822 118.700 -0.684 0.000 2.498 68 N HA 0.451 5.191 4.740 0.001 0.000 0.277 68 N C -1.138 174.247 175.510 -0.209 0.000 1.208 68 N CA 0.337 53.193 53.050 -0.324 0.000 1.029 68 N CB 0.178 38.630 38.487 -0.058 0.000 1.403 68 N HN 0.678 nan 8.380 nan 0.000 0.500 69 A N 1.481 124.172 122.820 -0.214 0.000 2.604 69 A HA 0.684 5.005 4.320 0.001 0.000 0.295 69 A C -1.035 176.487 177.584 -0.103 0.000 1.067 69 A CA -0.634 51.317 52.037 -0.144 0.000 0.683 69 A CB 1.255 20.147 19.000 -0.180 0.000 1.281 69 A HN 0.343 nan 8.150 nan 0.000 0.407 70 S N 0.060 115.724 115.700 -0.060 0.000 2.541 70 S HA 0.621 5.091 4.470 0.001 0.000 0.280 70 S C -1.225 173.378 174.600 0.004 0.000 1.112 70 S CA -0.469 57.719 58.200 -0.020 0.000 0.925 70 S CB 1.586 64.786 63.200 -0.001 0.000 1.067 70 S HN 1.152 nan 8.310 nan 0.000 0.479 71 L N 3.857 125.090 121.223 0.017 0.000 2.255 71 L HA 0.541 4.881 4.340 0.001 0.000 0.289 71 L C -1.270 175.574 176.870 -0.043 0.000 1.046 71 L CA -0.343 54.491 54.840 -0.010 0.000 0.816 71 L CB 0.177 42.222 42.059 -0.023 0.000 1.197 71 L HN 0.467 nan 8.230 nan 0.000 0.427 72 I N 5.365 125.900 120.570 -0.059 0.000 2.281 72 I HA 0.260 4.431 4.170 0.001 0.000 0.293 72 I C 0.264 176.143 176.117 -0.397 0.000 1.085 72 I CA -0.139 61.043 61.300 -0.197 0.000 1.257 72 I CB 0.276 38.337 38.000 0.103 0.000 1.430 72 I HN 0.608 nan 8.210 nan 0.000 0.489 73 K N 7.131 126.948 120.400 -0.971 0.000 2.299 73 K HA 0.381 4.701 4.320 0.001 0.000 0.268 73 K C -0.593 175.714 176.600 -0.488 0.000 1.075 73 K CA -0.611 55.317 56.287 -0.599 0.000 0.936 73 K CB 0.586 32.825 32.500 -0.435 0.000 1.228 73 K HN 0.327 nan 8.250 nan 0.000 0.454 74 M N 3.808 123.280 119.600 -0.215 0.000 2.319 74 M HA 0.060 4.541 4.480 0.001 0.000 0.343 74 M C 0.993 177.275 176.300 -0.029 0.000 1.364 74 M CA 0.245 55.513 55.300 -0.054 0.000 1.292 74 M CB 0.375 32.999 32.600 0.041 0.000 1.432 74 M HN 0.696 nan 8.290 nan 0.000 0.448 75 E N 2.605 122.814 120.200 0.014 0.000 2.021 75 E HA -0.250 4.101 4.350 0.001 0.000 0.200 75 E C 1.482 178.094 176.600 0.021 0.000 1.015 75 E CA 1.945 58.360 56.400 0.025 0.000 0.824 75 E CB 0.211 29.951 29.700 0.067 0.000 0.762 75 E HN 0.773 nan 8.360 nan 0.000 0.454 76 E N -0.404 119.819 120.200 0.039 0.000 2.077 76 E HA -0.194 4.156 4.350 0.001 0.000 0.193 76 E C 1.796 178.406 176.600 0.018 0.000 0.989 76 E CA 1.046 57.464 56.400 0.031 0.000 0.800 76 E CB -0.135 29.591 29.700 0.043 0.000 0.746 76 E HN 0.310 nan 8.360 nan 0.000 0.452 77 A N 0.121 122.952 122.820 0.019 0.000 2.119 77 A HA -0.070 4.251 4.320 0.001 0.000 0.216 77 A C 0.788 178.358 177.584 -0.023 0.000 1.152 77 A CA 0.582 52.623 52.037 0.007 0.000 0.708 77 A CB 0.059 19.074 19.000 0.024 0.000 0.805 77 A HN 0.381 nan 8.150 nan 0.000 0.460 78 Q N -1.520 118.259 119.800 -0.033 0.000 2.470 78 Q HA -0.194 4.146 4.340 0.001 0.000 0.294 78 Q C -0.112 175.827 176.000 -0.102 0.000 1.356 78 Q CA 1.288 57.056 55.803 -0.058 0.000 0.805 78 Q CB -1.282 27.430 28.738 -0.044 0.000 1.157 78 Q HN 0.844 nan 8.270 nan 0.000 0.431 79 R N -0.393 120.020 120.500 -0.145 0.000 2.604 79 R HA 0.576 4.916 4.340 0.001 0.000 0.281 79 R C -1.178 174.889 176.300 -0.388 0.000 1.020 79 R CA -0.296 55.640 56.100 -0.274 0.000 0.899 79 R CB 1.727 31.843 30.300 -0.307 0.000 1.205 79 R HN 0.037 nan 8.270 nan 0.000 0.450 80 S N 1.951 117.375 115.700 -0.461 0.000 2.607 80 S HA 0.680 5.151 4.470 0.001 0.000 0.303 80 S C -1.648 172.606 174.600 -0.577 0.000 1.086 80 S CA -0.442 57.513 58.200 -0.409 0.000 0.995 80 S CB 1.050 64.112 63.200 -0.229 0.000 1.084 80 S HN 0.449 nan 8.310 nan 0.000 0.507 81 Y N -0.060 120.202 120.300 -0.064 0.000 2.571 81 Y HA 0.553 5.103 4.550 0.000 0.000 0.341 81 Y C -0.544 175.328 175.900 -0.047 0.000 1.076 81 Y CA -0.911 57.174 58.100 -0.026 0.000 1.029 81 Y CB 1.086 39.559 38.460 0.021 0.000 1.308 81 Y HN 0.422 nan 8.280 nan 0.000 0.461 82 I N 3.860 124.503 120.570 0.122 0.000 2.355 82 I HA 0.328 4.498 4.170 0.001 0.000 0.288 82 I C -0.967 175.173 176.117 0.039 0.000 0.999 82 I CA -0.437 60.882 61.300 0.030 0.000 1.163 82 I CB 0.807 38.772 38.000 -0.059 0.000 1.316 82 I HN 0.316 nan 8.210 nan 0.000 0.454 83 L N 5.658 126.901 121.223 0.034 0.000 2.307 83 L HA 0.597 4.938 4.340 0.001 0.000 0.282 83 L C 0.104 176.971 176.870 -0.004 0.000 1.051 83 L CA -0.188 54.666 54.840 0.023 0.000 0.804 83 L CB 1.656 43.727 42.059 0.020 0.000 1.197 83 L HN 0.528 nan 8.230 nan 0.000 0.431 84 T N 1.200 115.765 114.554 0.018 0.000 2.864 84 T HA 0.327 4.678 4.350 0.001 0.000 0.299 84 T C -0.798 173.917 174.700 0.024 0.000 1.166 84 T CA -0.640 61.455 62.100 -0.007 0.000 1.007 84 T CB 1.917 70.761 68.868 -0.040 0.000 1.219 84 T HN 0.705 nan 8.240 nan 0.000 0.506 85 Q N 1.258 121.048 119.800 -0.016 0.000 2.407 85 Q HA 0.569 4.909 4.340 0.001 0.000 0.214 85 Q C 0.582 176.511 176.000 -0.119 0.000 1.043 85 Q CA -0.819 54.981 55.803 -0.005 0.000 0.983 85 Q CB 0.053 28.784 28.738 -0.012 0.000 1.211 85 Q HN 0.740 nan 8.270 nan 0.000 0.564 86 G N 1.570 110.317 108.800 -0.088 0.000 2.354 86 G HA2 0.317 4.277 3.960 0.001 0.000 0.266 86 G HA3 0.317 4.277 3.960 0.001 0.000 0.266 86 G C -2.382 172.328 174.900 -0.316 0.000 1.242 86 G CA -1.060 43.894 45.100 -0.243 0.000 0.923 86 G HN 0.430 nan 8.290 nan 0.000 0.476 87 P HA 0.005 nan 4.420 nan 0.000 0.264 87 P C 0.122 177.289 177.300 -0.221 0.000 1.179 87 P CA 0.208 63.046 63.100 -0.437 0.000 0.763 87 P CB 0.647 31.879 31.700 -0.780 0.000 0.806 88 L N 5.850 126.987 121.223 -0.144 0.000 2.400 88 L HA 0.339 4.679 4.340 0.001 0.000 0.264 88 L C -1.226 175.611 176.870 -0.055 0.000 1.061 88 L CA -1.950 52.837 54.840 -0.087 0.000 0.799 88 L CB 0.748 42.766 42.059 -0.068 0.000 1.240 88 L HN 0.291 nan 8.230 nan 0.000 0.461 89 P HA -0.111 nan 4.420 nan 0.000 0.220 89 P C 0.454 177.748 177.300 -0.010 0.000 1.148 89 P CA 1.034 64.130 63.100 -0.006 0.000 0.803 89 P CB -0.004 31.691 31.700 -0.008 0.000 0.782 90 N N -1.523 117.160 118.700 -0.028 0.000 2.336 90 N HA -0.005 4.735 4.740 0.001 0.000 0.189 90 N C 0.676 176.089 175.510 -0.162 0.000 1.113 90 N CA 0.898 53.919 53.050 -0.049 0.000 0.858 90 N CB -0.935 37.552 38.487 -0.000 0.000 0.970 90 N HN 0.164 nan 8.380 nan 0.000 0.471 91 T N -4.247 110.223 114.554 -0.141 0.000 3.084 91 T HA 0.230 4.580 4.350 0.001 0.000 0.270 91 T C 1.444 176.030 174.700 -0.190 0.000 1.008 91 T CA -0.296 61.686 62.100 -0.197 0.000 0.900 91 T CB -0.899 67.996 68.868 0.045 0.000 1.084 91 T HN 0.113 nan 8.240 nan 0.000 0.538 92 C N 1.512 120.730 119.300 -0.136 0.000 2.435 92 C HA 0.218 4.679 4.460 0.001 0.000 0.279 92 C C 3.034 177.887 174.990 -0.229 0.000 1.321 92 C CA 0.696 59.652 59.018 -0.104 0.000 1.752 92 C CB -1.316 26.524 27.740 0.168 0.000 1.959 92 C HN 0.762 nan 8.230 nan 0.000 0.500 93 G N -0.358 108.345 108.800 -0.162 0.000 2.402 93 G HA2 -0.177 3.783 3.960 0.001 0.000 0.216 93 G HA3 -0.177 3.783 3.960 0.001 0.000 0.216 93 G C 1.127 176.008 174.900 -0.030 0.000 1.162 93 G CA 0.738 45.776 45.100 -0.103 0.000 0.777 93 G HN 0.718 nan 8.290 nan 0.000 0.539 94 H N -1.108 117.951 119.070 -0.019 0.000 2.319 94 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 94 H C 2.241 177.491 175.328 -0.131 0.000 1.092 94 H CA 1.179 57.193 56.048 -0.057 0.000 1.302 94 H CB -0.184 29.541 29.762 -0.062 0.000 1.373 94 H HN 0.353 nan 8.280 nan 0.000 0.497 95 F N 0.473 120.284 119.950 -0.231 0.000 2.095 95 F HA -0.272 4.255 4.527 0.000 0.000 0.298 95 F C 1.643 177.122 175.800 -0.535 0.000 1.104 95 F CA 1.532 59.240 58.000 -0.487 0.000 1.232 95 F CB -0.413 38.128 39.000 -0.765 0.000 0.987 95 F HN 0.130 nan 8.300 nan 0.000 0.475 96 W N 0.705 121.958 121.300 -0.078 0.000 2.467 96 W HA -0.049 4.611 4.660 -0.000 0.000 0.275 96 W C 2.537 179.017 176.519 -0.066 0.000 1.239 96 W CA 1.043 58.323 57.345 -0.107 0.000 1.266 96 W CB -0.444 28.889 29.460 -0.212 0.000 1.112 96 W HN 0.117 nan 8.180 nan 0.000 0.576 97 E N 0.798 121.052 120.200 0.089 0.000 2.051 97 E HA -0.287 4.064 4.350 0.001 0.000 0.192 97 E C 2.144 178.743 176.600 -0.002 0.000 0.991 97 E CA 1.613 58.062 56.400 0.081 0.000 0.799 97 E CB -0.346 29.391 29.700 0.062 0.000 0.748 97 E HN 0.294 nan 8.360 nan 0.000 0.449 98 M N 0.445 119.957 119.600 -0.147 0.000 2.080 98 M HA -0.179 4.301 4.480 0.001 0.000 0.260 98 M C 2.102 178.267 176.300 -0.225 0.000 1.068 98 M CA 1.557 56.712 55.300 -0.241 0.000 1.109 98 M CB -0.064 32.329 32.600 -0.345 0.000 1.342 98 M HN 0.057 nan 8.290 nan 0.000 0.405 99 V N 0.106 119.856 119.914 -0.273 0.000 2.287 99 V HA -0.323 3.798 4.120 0.001 0.000 0.248 99 V C 2.176 178.271 176.094 0.003 0.000 1.053 99 V CA 2.320 64.519 62.300 -0.169 0.000 1.027 99 V CB -1.193 30.564 31.823 -0.109 0.000 0.646 99 V HN 0.773 nan 8.190 nan 0.000 0.447 100 W N 1.230 122.515 121.300 -0.025 0.000 2.354 100 W HA -0.156 4.505 4.660 0.002 0.000 0.315 100 W C 2.410 178.902 176.519 -0.045 0.000 1.206 100 W CA 2.107 59.455 57.345 0.004 0.000 1.290 100 W CB -0.258 29.223 29.460 0.035 0.000 1.152 100 W HN 0.376 nan 8.180 nan 0.000 0.489 101 E N -0.134 120.126 120.200 0.101 0.000 2.085 101 E HA -0.272 4.078 4.350 0.001 0.000 0.194 101 E C 1.956 178.486 176.600 -0.116 0.000 0.994 101 E CA 1.319 57.675 56.400 -0.073 0.000 0.801 101 E CB -0.429 28.996 29.700 -0.459 0.000 0.743 101 E HN 0.198 nan 8.360 nan 0.000 0.453 102 Q N 0.323 120.039 119.800 -0.140 0.000 2.472 102 Q HA -0.001 4.339 4.340 0.001 0.000 0.208 102 Q C 0.128 176.061 176.000 -0.111 0.000 0.958 102 Q CA 0.423 56.160 55.803 -0.109 0.000 0.932 102 Q CB 0.172 28.835 28.738 -0.125 0.000 1.007 102 Q HN 0.256 nan 8.270 nan 0.000 0.508 103 K N 0.136 120.435 120.400 -0.167 0.000 3.192 103 K HA -0.100 4.221 4.320 0.001 0.000 0.278 103 K C -0.573 175.954 176.600 -0.122 0.000 1.164 103 K CA 0.338 56.511 56.287 -0.191 0.000 0.816 103 K CB -1.908 30.511 32.500 -0.136 0.000 1.256 103 K HN 0.076 nan 8.250 nan 0.000 0.497 104 S N 0.469 116.101 115.700 -0.113 0.000 2.572 104 S HA 0.119 4.590 4.470 0.001 0.000 0.279 104 S C 1.242 175.788 174.600 -0.089 0.000 1.341 104 S CA -0.608 57.545 58.200 -0.079 0.000 1.043 104 S CB 1.608 64.760 63.200 -0.080 0.000 0.887 104 S HN 0.285 nan 8.310 nan 0.000 0.516 105 R N 1.028 121.451 120.500 -0.128 0.000 2.279 105 R HA 0.187 4.527 4.340 0.001 0.000 0.195 105 R C 0.579 176.851 176.300 -0.046 0.000 0.905 105 R CA 0.283 56.257 56.100 -0.210 0.000 1.044 105 R CB 0.268 30.173 30.300 -0.657 0.000 1.056 105 R HN 0.740 nan 8.270 nan 0.000 0.535 106 G N -0.015 108.808 108.800 0.038 0.000 2.619 106 G HA2 0.515 4.476 3.960 0.001 0.000 0.296 106 G HA3 0.515 4.476 3.960 0.001 0.000 0.296 106 G C -1.742 173.269 174.900 0.185 0.000 1.334 106 G CA -0.332 44.875 45.100 0.178 0.000 0.934 106 G HN -0.043 nan 8.290 nan 0.000 0.476 107 V N 0.713 120.785 119.914 0.262 0.000 2.577 107 V HA 0.463 4.584 4.120 0.001 0.000 0.303 107 V C -0.476 175.728 176.094 0.183 0.000 1.042 107 V CA -0.670 61.780 62.300 0.251 0.000 0.872 107 V CB 1.820 33.914 31.823 0.451 0.000 0.998 107 V HN 0.599 nan 8.190 nan 0.000 0.423 108 V N 6.096 126.044 119.914 0.056 0.000 2.347 108 V HA 0.470 4.591 4.120 0.001 0.000 0.280 108 V C -0.026 175.922 176.094 -0.243 0.000 1.021 108 V CA -0.294 61.956 62.300 -0.084 0.000 0.847 108 V CB 1.422 33.021 31.823 -0.373 0.000 0.990 108 V HN 0.907 nan 8.190 nan 0.000 0.444 109 M N 5.937 125.360 119.600 -0.294 0.000 2.149 109 M HA 0.492 4.972 4.480 0.001 0.000 0.342 109 M C -0.349 175.795 176.300 -0.259 0.000 1.068 109 M CA -0.341 54.630 55.300 -0.547 0.000 0.991 109 M CB 1.011 33.296 32.600 -0.525 0.000 1.596 109 M HN 0.568 nan 8.290 nan 0.000 0.439 110 L N 4.264 125.267 121.223 -0.368 0.000 2.769 110 L HA 0.307 4.647 4.340 0.001 0.000 0.240 110 L C -0.187 176.576 176.870 -0.177 0.000 1.163 110 L CA -0.286 54.401 54.840 -0.255 0.000 0.962 110 L CB -0.782 40.975 42.059 -0.504 0.000 1.258 110 L HN 0.769 nan 8.230 nan 0.000 0.513 111 N N -1.058 117.607 118.700 -0.060 0.000 3.102 111 N HA 0.572 5.313 4.740 0.001 0.000 0.299 111 N C -0.661 175.008 175.510 0.265 0.000 1.482 111 N CA -1.051 52.025 53.050 0.043 0.000 0.785 111 N CB 1.223 39.703 38.487 -0.011 0.000 1.680 111 N HN -0.139 nan 8.380 nan 0.000 0.594 112 R N -0.475 120.166 120.500 0.235 0.000 2.832 112 R HA 0.436 4.777 4.340 0.001 0.000 0.271 112 R C 0.425 176.868 176.300 0.237 0.000 0.996 112 R CA -1.014 55.274 56.100 0.313 0.000 0.977 112 R CB 1.878 32.309 30.300 0.219 0.000 1.168 112 R HN 0.346 nan 8.270 nan 0.000 0.482 113 V N 1.113 121.180 119.914 0.255 0.000 2.332 113 V HA -0.169 3.951 4.120 0.001 0.000 0.248 113 V C 1.032 177.190 176.094 0.106 0.000 1.055 113 V CA 1.668 64.068 62.300 0.167 0.000 1.038 113 V CB -0.207 31.683 31.823 0.111 0.000 0.651 113 V HN 0.623 nan 8.190 nan 0.000 0.450 114 M N 0.054 119.714 119.600 0.099 0.000 2.167 114 M HA 0.442 4.922 4.480 0.001 0.000 0.333 114 M C -0.900 175.442 176.300 0.070 0.000 1.030 114 M CA 0.039 55.381 55.300 0.069 0.000 0.963 114 M CB 1.393 34.024 32.600 0.051 0.000 1.589 114 M HN 0.180 nan 8.290 nan 0.000 0.431 115 E N 3.319 123.553 120.200 0.056 0.000 2.340 115 E HA 0.343 4.694 4.350 0.001 0.000 0.273 115 E C -0.965 175.656 176.600 0.036 0.000 0.891 115 E CA -0.916 55.511 56.400 0.045 0.000 0.757 115 E CB 1.849 31.567 29.700 0.029 0.000 1.231 115 E HN 0.640 nan 8.360 nan 0.000 0.439 116 K N 0.918 121.338 120.400 0.033 0.000 3.078 116 K HA -0.304 4.017 4.320 0.001 0.000 0.261 116 K C 0.672 177.292 176.600 0.033 0.000 0.947 116 K CA 0.712 57.019 56.287 0.032 0.000 0.702 116 K CB -1.563 30.954 32.500 0.029 0.000 1.318 116 K HN 1.049 nan 8.250 nan 0.000 0.473 117 G N -1.327 107.493 108.800 0.033 0.000 2.184 117 G HA2 -0.345 3.615 3.960 0.001 0.000 0.264 117 G HA3 -0.345 3.615 3.960 0.001 0.000 0.264 117 G C 0.049 174.967 174.900 0.030 0.000 0.975 117 G CA 0.476 45.594 45.100 0.029 0.000 0.642 117 G HN 0.437 nan 8.290 nan 0.000 0.536 118 S N -0.547 115.174 115.700 0.035 0.000 2.600 118 S HA 0.734 5.205 4.470 0.001 0.000 0.300 118 S C 0.053 174.676 174.600 0.037 0.000 1.087 118 S CA -0.805 57.417 58.200 0.036 0.000 0.965 118 S CB 1.739 64.967 63.200 0.048 0.000 1.089 118 S HN 0.395 nan 8.310 nan 0.000 0.496 119 L N 2.906 124.147 121.223 0.030 0.000 2.283 119 L HA 0.342 4.682 4.340 0.001 0.000 0.287 119 L C 0.842 177.730 176.870 0.031 0.000 1.073 119 L CA -0.290 54.566 54.840 0.027 0.000 0.822 119 L CB 0.303 42.368 42.059 0.010 0.000 1.186 119 L HN 0.537 nan 8.230 nan 0.000 0.436 120 K N 1.701 122.132 120.400 0.051 0.000 2.358 120 K HA 0.220 4.540 4.320 0.001 0.000 0.197 120 K C -0.153 176.481 176.600 0.056 0.000 1.025 120 K CA 0.182 56.508 56.287 0.065 0.000 1.104 120 K CB 0.449 32.996 32.500 0.079 0.000 0.855 120 K HN 0.604 nan 8.250 nan 0.000 0.531 121 C N -0.217 119.115 119.300 0.054 0.000 3.279 121 C HA 0.606 5.066 4.460 0.001 0.000 0.386 121 C C -0.907 174.124 174.990 0.068 0.000 1.081 121 C CA -0.992 58.062 59.018 0.059 0.000 1.192 121 C CB 0.671 28.507 27.740 0.159 0.000 1.552 121 C HN 0.444 nan 8.230 nan 0.000 0.559 122 A N 3.049 125.899 122.820 0.049 0.000 2.366 122 A HA 0.544 4.864 4.320 0.001 0.000 0.249 122 A C 0.101 177.740 177.584 0.092 0.000 1.084 122 A CA 0.115 52.182 52.037 0.050 0.000 0.794 122 A CB 0.272 19.293 19.000 0.035 0.000 1.034 122 A HN 1.058 nan 8.150 nan 0.000 0.491 123 Q N 1.129 120.896 119.800 -0.056 0.000 2.534 123 Q HA 0.241 4.582 4.340 0.001 0.000 0.223 123 Q C -0.200 175.679 176.000 -0.202 0.000 1.239 123 Q CA 0.312 55.924 55.803 -0.318 0.000 0.936 123 Q CB -0.573 27.955 28.738 -0.350 0.000 1.457 123 Q HN 0.713 nan 8.270 nan 0.000 0.547 124 Y N 1.189 121.481 120.300 -0.013 0.000 2.490 124 Y HA 0.314 4.864 4.550 0.000 0.000 0.281 124 Y C -0.496 175.717 175.900 0.522 0.000 1.174 124 Y CA -1.104 57.135 58.100 0.232 0.000 1.295 124 Y CB -0.291 38.200 38.460 0.051 0.000 1.062 124 Y HN 0.396 nan 8.280 nan 0.000 0.522 125 W N 0.884 122.030 121.300 -0.257 0.000 2.864 125 W HA 0.760 5.420 4.660 0.001 0.000 0.343 125 W C -3.150 173.274 176.519 -0.158 0.000 1.109 125 W CA -3.309 53.927 57.345 -0.181 0.000 1.192 125 W CB 0.877 30.083 29.460 -0.423 0.000 1.426 125 W HN -0.322 nan 8.180 nan 0.000 0.529 126 P HA 0.035 nan 4.420 nan 0.000 0.271 126 P C -0.231 176.973 177.300 -0.159 0.000 1.220 126 P CA 0.402 63.391 63.100 -0.185 0.000 0.768 126 P CB 1.582 33.228 31.700 -0.090 0.000 0.848 127 Q N 1.821 121.487 119.800 -0.224 0.000 2.425 127 Q HA 0.018 4.359 4.340 0.001 0.000 0.204 127 Q C 0.575 176.560 176.000 -0.025 0.000 0.933 127 Q CA 0.680 56.420 55.803 -0.104 0.000 0.939 127 Q CB 0.115 28.757 28.738 -0.160 0.000 1.044 127 Q HN 0.547 nan 8.270 nan 0.000 0.513 128 K N -0.444 119.930 120.400 -0.044 0.000 2.527 128 K HA 0.180 4.501 4.320 0.001 0.000 0.260 128 K C 0.119 176.701 176.600 -0.030 0.000 0.937 128 K CA -0.597 55.675 56.287 -0.025 0.000 0.826 128 K CB 1.199 33.678 32.500 -0.035 0.000 1.359 128 K HN -0.248 nan 8.250 nan 0.000 0.434 129 E N 1.865 122.053 120.200 -0.019 0.000 2.153 129 E HA -0.202 4.148 4.350 0.001 0.000 0.194 129 E C 0.510 177.089 176.600 -0.034 0.000 0.988 129 E CA 1.570 57.956 56.400 -0.023 0.000 0.811 129 E CB -0.226 29.466 29.700 -0.013 0.000 0.746 129 E HN 0.727 nan 8.360 nan 0.000 0.466 130 E N 1.284 121.463 120.200 -0.035 0.000 2.268 130 E HA -0.024 4.326 4.350 0.001 0.000 0.195 130 E C 0.405 176.974 176.600 -0.052 0.000 0.995 130 E CA 0.789 57.165 56.400 -0.039 0.000 0.836 130 E CB -0.065 29.613 29.700 -0.036 0.000 0.763 130 E HN 0.191 nan 8.360 nan 0.000 0.491 131 K N 2.035 122.398 120.400 -0.062 0.000 2.459 131 K HA 0.174 4.494 4.320 0.001 0.000 0.218 131 K C -0.763 175.777 176.600 -0.099 0.000 1.067 131 K CA -0.298 55.941 56.287 -0.081 0.000 1.045 131 K CB 0.738 33.187 32.500 -0.084 0.000 1.623 131 K HN 0.044 nan 8.250 nan 0.000 0.509 132 E N 1.240 121.380 120.200 -0.101 0.000 2.435 132 E HA 0.108 4.459 4.350 0.001 0.000 0.256 132 E C 0.050 176.542 176.600 -0.179 0.000 1.245 132 E CA 0.321 56.648 56.400 -0.123 0.000 0.989 132 E CB 0.483 30.114 29.700 -0.116 0.000 0.983 132 E HN 0.262 nan 8.360 nan 0.000 0.480 133 M N 0.881 120.338 119.600 -0.237 0.000 2.383 133 M HA 0.450 4.930 4.480 0.001 0.000 0.325 133 M C -0.905 175.063 176.300 -0.552 0.000 1.092 133 M CA -0.436 54.611 55.300 -0.420 0.000 0.961 133 M CB 1.384 33.716 32.600 -0.448 0.000 1.672 133 M HN 0.328 nan 8.290 nan 0.000 0.438 134 I N 2.837 123.040 120.570 -0.611 0.000 2.410 134 I HA 0.340 4.510 4.170 0.001 0.000 0.286 134 I C -1.286 174.467 176.117 -0.607 0.000 1.009 134 I CA -0.309 60.703 61.300 -0.480 0.000 1.111 134 I CB 1.299 39.154 38.000 -0.243 0.000 1.262 134 I HN 0.497 nan 8.210 nan 0.000 0.443 135 F N 5.513 125.452 119.950 -0.019 0.000 2.368 135 F HA 0.308 4.835 4.527 0.000 0.000 0.362 135 F C 1.500 177.297 175.800 -0.004 0.000 1.137 135 F CA -0.391 57.615 58.000 0.010 0.000 1.161 135 F CB 0.402 39.444 39.000 0.071 0.000 1.265 135 F HN 0.524 nan 8.300 nan 0.000 0.530 136 E N 1.582 121.811 120.200 0.048 0.000 2.051 136 E HA -0.224 4.126 4.350 0.001 0.000 0.192 136 E C 1.763 178.400 176.600 0.063 0.000 0.991 136 E CA 1.612 58.030 56.400 0.030 0.000 0.799 136 E CB -0.032 29.668 29.700 -0.001 0.000 0.748 136 E HN 0.712 nan 8.360 nan 0.000 0.449 137 D N 0.329 120.780 120.400 0.085 0.000 2.158 137 D HA -0.172 4.469 4.640 0.001 0.000 0.197 137 D C 1.787 178.151 176.300 0.106 0.000 0.995 137 D CA 2.002 56.056 54.000 0.091 0.000 0.846 137 D CB -0.698 40.158 40.800 0.094 0.000 0.941 137 D HN 0.255 nan 8.370 nan 0.000 0.456 138 T N -4.321 110.313 114.554 0.133 0.000 3.069 138 T HA 0.126 4.477 4.350 0.001 0.000 0.252 138 T C 0.545 175.283 174.700 0.064 0.000 1.053 138 T CA 0.015 62.182 62.100 0.112 0.000 0.964 138 T CB -0.417 68.533 68.868 0.136 0.000 1.005 138 T HN 0.082 nan 8.240 nan 0.000 0.532 139 N N 0.581 119.317 118.700 0.060 0.000 2.738 139 N HA -0.119 4.621 4.740 0.001 0.000 0.249 139 N C -1.072 174.420 175.510 -0.029 0.000 1.047 139 N CA 0.350 53.402 53.050 0.003 0.000 0.707 139 N CB -1.881 36.586 38.487 -0.033 0.000 0.937 139 N HN 0.682 nan 8.380 nan 0.000 0.545 140 L N -0.555 120.705 121.223 0.061 0.000 2.354 140 L HA 0.558 4.899 4.340 0.001 0.000 0.264 140 L C 0.231 177.158 176.870 0.094 0.000 1.008 140 L CA -0.826 54.045 54.840 0.053 0.000 0.819 140 L CB 2.115 44.260 42.059 0.143 0.000 1.339 140 L HN 0.045 nan 8.230 nan 0.000 0.420 141 K N 2.038 122.444 120.400 0.010 0.000 2.378 141 K HA 0.714 5.035 4.320 0.001 0.000 0.252 141 K C -1.957 174.615 176.600 -0.046 0.000 0.931 141 K CA -0.672 55.587 56.287 -0.047 0.000 0.794 141 K CB 2.253 34.708 32.500 -0.075 0.000 1.181 141 K HN 0.421 nan 8.250 nan 0.000 0.425 142 L N 2.585 123.753 121.223 -0.092 0.000 2.409 142 L HA 0.525 4.866 4.340 0.001 0.000 0.272 142 L C -1.540 175.253 176.870 -0.129 0.000 0.980 142 L CA 0.124 54.874 54.840 -0.150 0.000 0.826 142 L CB 2.338 44.250 42.059 -0.245 0.000 1.268 142 L HN 0.670 nan 8.230 nan 0.000 0.407 143 T N 5.113 119.607 114.554 -0.101 0.000 2.881 143 T HA 0.458 4.808 4.350 0.001 0.000 0.290 143 T C -0.958 173.716 174.700 -0.044 0.000 1.000 143 T CA -0.415 61.644 62.100 -0.068 0.000 0.978 143 T CB 1.550 70.388 68.868 -0.050 0.000 0.997 143 T HN 0.547 nan 8.240 nan 0.000 0.443 144 L N 4.557 125.767 121.223 -0.021 0.000 2.360 144 L HA 0.317 4.658 4.340 0.001 0.000 0.276 144 L C 0.482 177.352 176.870 -0.000 0.000 1.121 144 L CA 0.096 54.943 54.840 0.011 0.000 0.845 144 L CB -0.074 42.009 42.059 0.040 0.000 1.143 144 L HN 0.595 nan 8.230 nan 0.000 0.452 145 I N 2.271 122.842 120.570 0.001 0.000 2.729 145 I HA 0.195 4.365 4.170 0.001 0.000 0.256 145 I C 0.732 176.850 176.117 0.003 0.000 1.115 145 I CA 1.039 62.338 61.300 -0.001 0.000 1.446 145 I CB -0.814 37.184 38.000 -0.003 0.000 1.176 145 I HN 0.804 nan 8.210 nan 0.000 0.446 146 S N 0.582 116.286 115.700 0.006 0.000 2.595 146 S HA 0.575 5.046 4.470 0.001 0.000 0.270 146 S C -1.123 173.483 174.600 0.010 0.000 1.145 146 S CA -0.937 57.267 58.200 0.007 0.000 0.825 146 S CB 2.314 65.516 63.200 0.002 0.000 1.107 146 S HN 0.279 nan 8.310 nan 0.000 0.461 147 E N -0.061 120.147 120.200 0.013 0.000 2.356 147 E HA 0.651 5.002 4.350 0.001 0.000 0.275 147 E C -2.065 174.535 176.600 -0.001 0.000 0.904 147 E CA -0.814 55.595 56.400 0.014 0.000 0.757 147 E CB 1.929 31.658 29.700 0.048 0.000 1.232 147 E HN 0.463 nan 8.360 nan 0.000 0.442 148 D N 2.735 123.126 120.400 -0.015 0.000 2.420 148 D HA 0.291 4.932 4.640 0.001 0.000 0.255 148 D C -0.990 175.259 176.300 -0.084 0.000 1.185 148 D CA -0.442 53.537 54.000 -0.035 0.000 0.904 148 D CB 0.672 41.460 40.800 -0.020 0.000 1.102 148 D HN 0.503 nan 8.370 nan 0.000 0.534 149 I N 3.909 124.425 120.570 -0.090 0.000 2.371 149 I HA 0.229 4.399 4.170 0.001 0.000 0.290 149 I C 0.894 176.882 176.117 -0.214 0.000 1.028 149 I CA -0.429 60.788 61.300 -0.138 0.000 1.345 149 I CB 0.691 38.646 38.000 -0.075 0.000 1.407 149 I HN 0.097 nan 8.210 nan 0.000 0.501 150 K N 3.112 123.286 120.400 -0.377 0.000 2.307 150 K HA 0.432 4.752 4.320 0.001 0.000 0.239 150 K C 1.131 177.552 176.600 -0.298 0.000 1.083 150 K CA -0.444 55.590 56.287 -0.422 0.000 0.913 150 K CB 0.851 32.831 32.500 -0.867 0.000 1.322 150 K HN 0.640 nan 8.250 nan 0.000 0.514 151 T N -1.398 113.053 114.554 -0.172 0.000 2.674 151 T HA -0.191 4.159 4.350 0.001 0.000 0.265 151 T C 1.764 176.489 174.700 0.041 0.000 1.039 151 T CA 1.736 63.839 62.100 0.006 0.000 1.150 151 T CB -0.486 68.483 68.868 0.168 0.000 0.864 151 T HN 0.677 nan 8.240 nan 0.000 0.427 152 Y N 0.788 121.016 120.300 -0.119 0.000 2.481 152 Y HA 0.576 5.127 4.550 0.001 0.000 0.247 152 Y C 0.089 175.874 175.900 -0.191 0.000 1.151 152 Y CA -2.398 55.618 58.100 -0.140 0.000 1.238 152 Y CB -0.251 38.126 38.460 -0.139 0.000 1.179 152 Y HN 0.508 nan 8.280 nan 0.000 0.524 153 Y N -2.178 117.771 120.300 -0.585 0.000 2.624 153 Y HA 0.793 5.344 4.550 0.000 0.000 0.334 153 Y C -1.435 174.338 175.900 -0.213 0.000 1.155 153 Y CA -1.793 56.049 58.100 -0.430 0.000 1.046 153 Y CB 1.170 39.362 38.460 -0.446 0.000 1.316 153 Y HN -0.123 nan 8.280 nan 0.000 0.457 154 T N 2.621 117.167 114.554 -0.013 0.000 2.861 154 T HA 0.604 4.954 4.350 0.001 0.000 0.287 154 T C -1.357 173.424 174.700 0.135 0.000 1.003 154 T CA -0.727 61.358 62.100 -0.025 0.000 0.977 154 T CB 1.714 70.587 68.868 0.008 0.000 0.996 154 T HN 0.611 nan 8.240 nan 0.000 0.448 155 V N 4.332 124.284 119.914 0.064 0.000 2.384 155 V HA 0.521 4.642 4.120 0.001 0.000 0.287 155 V C 0.105 176.151 176.094 -0.079 0.000 1.020 155 V CA -0.831 61.445 62.300 -0.041 0.000 0.850 155 V CB 1.267 33.084 31.823 -0.010 0.000 0.987 155 V HN 0.704 nan 8.190 nan 0.000 0.436 156 R N 3.376 123.806 120.500 -0.115 0.000 2.664 156 R HA 0.563 4.904 4.340 0.001 0.000 0.286 156 R C -0.708 175.539 176.300 -0.090 0.000 0.967 156 R CA -0.741 55.328 56.100 -0.052 0.000 0.933 156 R CB 2.319 32.617 30.300 -0.003 0.000 1.146 156 R HN 0.698 nan 8.270 nan 0.000 0.468 157 Q N 3.455 123.227 119.800 -0.048 0.000 2.347 157 Q HA 0.376 4.716 4.340 0.001 0.000 0.262 157 Q C -1.271 174.718 176.000 -0.019 0.000 0.980 157 Q CA -0.415 55.363 55.803 -0.041 0.000 0.867 157 Q CB 0.954 29.676 28.738 -0.026 0.000 1.242 157 Q HN 0.499 nan 8.270 nan 0.000 0.453 158 L N 2.565 123.780 121.223 -0.015 0.000 2.330 158 L HA 0.575 4.915 4.340 0.001 0.000 0.271 158 L C -0.358 176.503 176.870 -0.015 0.000 1.013 158 L CA -0.774 54.051 54.840 -0.023 0.000 0.816 158 L CB 1.989 44.021 42.059 -0.046 0.000 1.287 158 L HN 0.642 nan 8.230 nan 0.000 0.435 159 E N 2.188 122.371 120.200 -0.029 0.000 2.165 159 E HA 0.440 4.790 4.350 0.001 0.000 0.266 159 E C -1.735 174.861 176.600 -0.007 0.000 0.889 159 E CA -0.787 55.615 56.400 0.003 0.000 0.756 159 E CB 1.980 31.685 29.700 0.008 0.000 1.131 159 E HN 0.374 nan 8.360 nan 0.000 0.411 160 L N 4.145 125.412 121.223 0.073 0.000 2.296 160 L HA 0.460 4.801 4.340 0.001 0.000 0.286 160 L C -0.975 176.036 176.870 0.235 0.000 1.023 160 L CA -0.171 54.745 54.840 0.126 0.000 0.812 160 L CB 1.539 43.746 42.059 0.246 0.000 1.223 160 L HN 0.648 nan 8.230 nan 0.000 0.421 161 E N 3.567 123.803 120.200 0.059 0.000 2.199 161 E HA 0.229 4.579 4.350 0.001 0.000 0.265 161 E C -1.124 175.291 176.600 -0.308 0.000 0.882 161 E CA -0.780 55.586 56.400 -0.056 0.000 0.759 161 E CB 1.191 30.870 29.700 -0.036 0.000 1.148 161 E HN 0.602 nan 8.360 nan 0.000 0.412 162 N N 5.582 123.891 118.700 -0.651 0.000 2.415 162 N HA 0.060 4.800 4.740 0.001 0.000 0.250 162 N C 0.826 176.131 175.510 -0.341 0.000 1.127 162 N CA 0.095 52.683 53.050 -0.771 0.000 0.945 162 N CB 0.469 38.231 38.487 -1.208 0.000 1.196 162 N HN 0.684 nan 8.380 nan 0.000 0.499 163 L N 2.038 123.128 121.223 -0.222 0.000 2.261 163 L HA -0.162 4.178 4.340 0.001 0.000 0.216 163 L C 1.739 178.546 176.870 -0.105 0.000 1.114 163 L CA 0.986 55.750 54.840 -0.127 0.000 0.777 163 L CB -0.358 41.647 42.059 -0.089 0.000 0.910 163 L HN 0.482 nan 8.230 nan 0.000 0.440 164 T N -1.606 112.871 114.554 -0.128 0.000 2.812 164 T HA -0.121 4.229 4.350 0.001 0.000 0.264 164 T C 1.839 176.504 174.700 -0.059 0.000 1.042 164 T CA 1.871 63.922 62.100 -0.082 0.000 1.140 164 T CB -0.142 68.678 68.868 -0.080 0.000 0.870 164 T HN 0.531 nan 8.240 nan 0.000 0.445 165 T N -1.167 113.342 114.554 -0.075 0.000 3.023 165 T HA 0.193 4.543 4.350 0.001 0.000 0.253 165 T C 0.885 175.579 174.700 -0.011 0.000 1.038 165 T CA -0.013 62.075 62.100 -0.020 0.000 0.962 165 T CB -0.065 68.816 68.868 0.021 0.000 1.018 165 T HN 0.369 nan 8.240 nan 0.000 0.521 166 Q N 0.266 120.037 119.800 -0.048 0.000 2.406 166 Q HA -0.198 4.142 4.340 0.001 0.000 0.236 166 Q C -0.013 176.002 176.000 0.025 0.000 0.799 166 Q CA 1.040 56.829 55.803 -0.024 0.000 1.286 166 Q CB -1.543 27.191 28.738 -0.007 0.000 1.615 166 Q HN 0.857 nan 8.270 nan 0.000 0.621 167 E N 0.334 120.570 120.200 0.060 0.000 2.390 167 E HA 0.277 4.628 4.350 0.001 0.000 0.261 167 E C -0.553 176.210 176.600 0.272 0.000 1.076 167 E CA 0.366 56.894 56.400 0.212 0.000 0.905 167 E CB 0.941 30.879 29.700 0.397 0.000 0.984 167 E HN 0.019 nan 8.360 nan 0.000 0.427 168 T N 2.977 117.725 114.554 0.324 0.000 2.893 168 T HA 0.526 4.876 4.350 0.001 0.000 0.293 168 T C -1.100 173.765 174.700 0.274 0.000 1.027 168 T CA -0.631 61.642 62.100 0.288 0.000 0.988 168 T CB 0.989 69.939 68.868 0.136 0.000 1.043 168 T HN 0.428 nan 8.240 nan 0.000 0.461 169 R N 1.428 122.084 120.500 0.259 0.000 2.740 169 R HA 0.423 4.764 4.340 0.001 0.000 0.273 169 R C -1.064 175.284 176.300 0.080 0.000 0.998 169 R CA -0.949 55.211 56.100 0.100 0.000 0.900 169 R CB 2.360 32.636 30.300 -0.041 0.000 1.223 169 R HN 0.588 nan 8.270 nan 0.000 0.466 170 E N 3.343 123.563 120.200 0.032 0.000 2.174 170 E HA 0.257 4.608 4.350 0.001 0.000 0.282 170 E C -0.720 175.890 176.600 0.017 0.000 0.992 170 E CA -0.544 55.871 56.400 0.024 0.000 0.803 170 E CB 0.830 30.537 29.700 0.012 0.000 1.090 170 E HN 0.282 nan 8.360 nan 0.000 0.396 171 I N 5.672 126.268 120.570 0.043 0.000 2.433 171 I HA 0.293 4.463 4.170 0.001 0.000 0.292 171 I C -0.148 175.997 176.117 0.046 0.000 1.001 171 I CA -0.812 60.538 61.300 0.083 0.000 1.119 171 I CB 1.224 39.353 38.000 0.215 0.000 1.289 171 I HN 0.592 nan 8.210 nan 0.000 0.438 172 L N 5.559 126.787 121.223 0.009 0.000 2.307 172 L HA 0.409 4.749 4.340 0.001 0.000 0.282 172 L C 0.105 176.865 176.870 -0.185 0.000 1.051 172 L CA -0.462 54.276 54.840 -0.171 0.000 0.804 172 L CB 1.100 43.005 42.059 -0.257 0.000 1.197 172 L HN 0.520 nan 8.230 nan 0.000 0.431 173 H N 3.945 122.747 119.070 -0.446 0.000 2.638 173 H HA 0.341 4.898 4.556 0.001 0.000 0.317 173 H C -1.526 173.523 175.328 -0.465 0.000 1.006 173 H CA -0.632 55.227 56.048 -0.315 0.000 1.222 173 H CB 0.981 30.584 29.762 -0.265 0.000 1.419 173 H HN 0.371 nan 8.280 nan 0.000 0.489 174 F N 4.604 124.426 119.950 -0.213 0.000 2.334 174 F HA 0.176 4.703 4.527 0.001 0.000 0.367 174 F C 0.521 176.351 175.800 0.050 0.000 1.115 174 F CA -0.531 57.441 58.000 -0.047 0.000 1.116 174 F CB 0.543 39.427 39.000 -0.194 0.000 1.230 174 F HN 0.534 nan 8.300 nan 0.000 0.484 175 H N 3.767 122.899 119.070 0.103 0.000 2.623 175 H HA 0.199 4.755 4.556 0.001 0.000 0.299 175 H C -1.261 174.163 175.328 0.160 0.000 1.052 175 H CA -0.909 55.140 56.048 0.001 0.000 1.231 175 H CB 0.629 30.310 29.762 -0.136 0.000 1.389 175 H HN 0.603 nan 8.280 nan 0.000 0.469 176 Y N 5.072 125.415 120.300 0.071 0.000 2.452 176 Y HA 0.015 4.566 4.550 0.000 0.000 0.348 176 Y C 1.130 177.006 175.900 -0.040 0.000 0.985 176 Y CA -0.046 57.916 58.100 -0.229 0.000 1.214 176 Y CB 0.847 38.956 38.460 -0.586 0.000 1.136 176 Y HN 0.715 nan 8.280 nan 0.000 0.523 177 T N -1.410 113.126 114.554 -0.031 0.000 3.086 177 T HA 0.013 4.363 4.350 0.001 0.000 0.250 177 T C 0.840 175.633 174.700 0.155 0.000 1.074 177 T CA 0.586 62.666 62.100 -0.034 0.000 0.988 177 T CB -0.333 68.410 68.868 -0.207 0.000 0.988 177 T HN 0.617 nan 8.240 nan 0.000 0.530 178 T N -2.251 112.501 114.554 0.331 0.000 3.331 178 T HA 0.281 4.631 4.350 0.001 0.000 0.282 178 T C -0.700 174.272 174.700 0.453 0.000 1.010 178 T CA -0.825 61.473 62.100 0.331 0.000 0.928 178 T CB -0.332 68.675 68.868 0.232 0.000 1.154 178 T HN 0.383 nan 8.240 nan 0.000 0.516 179 W N 3.508 124.931 121.300 0.204 0.000 2.318 179 W HA 0.542 5.203 4.660 0.001 0.000 0.315 179 W C -3.219 173.262 176.519 -0.063 0.000 1.033 179 W CA -3.500 53.821 57.345 -0.040 0.000 1.275 179 W CB 1.476 30.734 29.460 -0.337 0.000 1.250 179 W HN 0.041 nan 8.180 nan 0.000 0.421 180 P HA -0.053 nan 4.420 nan 0.000 0.267 180 P C -0.029 177.316 177.300 0.075 0.000 1.205 180 P CA 0.458 63.664 63.100 0.177 0.000 0.765 180 P CB 0.634 32.416 31.700 0.137 0.000 0.828 181 D N 3.802 124.159 120.400 -0.071 0.000 2.520 181 D HA -0.123 4.518 4.640 0.001 0.000 0.243 181 D C 0.230 176.419 176.300 -0.185 0.000 1.160 181 D CA 0.389 54.224 54.000 -0.274 0.000 0.877 181 D CB -0.107 40.523 40.800 -0.283 0.000 1.150 181 D HN 0.296 nan 8.370 nan 0.000 0.494 182 F N 0.372 120.277 119.950 -0.075 0.000 2.953 182 F HA -0.203 4.324 4.527 0.001 0.000 0.292 182 F C 1.041 176.841 175.800 -0.000 0.000 0.747 182 F CA 0.965 58.937 58.000 -0.047 0.000 1.222 182 F CB -1.729 37.242 39.000 -0.049 0.000 1.457 182 F HN 0.396 nan 8.300 nan 0.000 0.383 183 G N -0.734 108.191 108.800 0.208 0.000 2.887 183 G HA2 0.744 4.704 3.960 0.001 0.000 0.277 183 G HA3 0.744 4.704 3.960 0.001 0.000 0.277 183 G C -0.480 174.560 174.900 0.233 0.000 1.346 183 G CA -0.039 45.159 45.100 0.163 0.000 1.058 183 G HN 0.692 nan 8.290 nan 0.000 0.535 184 V N -3.202 116.638 119.914 -0.123 0.000 3.046 184 V HA 0.775 4.895 4.120 0.001 0.000 0.316 184 V C -2.759 172.603 176.094 -1.220 0.000 1.104 184 V CA -2.460 59.426 62.300 -0.690 0.000 1.006 184 V CB 1.656 33.094 31.823 -0.642 0.000 1.058 184 V HN 0.525 nan 8.190 nan 0.000 0.440 185 P HA 0.275 nan 4.420 nan 0.000 0.273 185 P C 0.543 177.455 177.300 -0.647 0.000 1.250 185 P CA -0.121 62.181 63.100 -1.330 0.000 0.793 185 P CB 0.497 31.415 31.700 -1.303 0.000 1.011 186 E N -0.421 119.587 120.200 -0.319 0.000 2.160 186 E HA -0.079 4.271 4.350 0.001 0.000 0.195 186 E C 0.259 176.803 176.600 -0.094 0.000 0.991 186 E CA 1.105 57.404 56.400 -0.168 0.000 0.810 186 E CB -0.045 29.572 29.700 -0.137 0.000 0.742 186 E HN 0.530 nan 8.360 nan 0.000 0.466 187 S N -2.572 113.101 115.700 -0.044 0.000 2.597 187 S HA 0.172 4.642 4.470 0.001 0.000 0.274 187 S C -2.721 171.987 174.600 0.181 0.000 1.132 187 S CA -1.254 56.991 58.200 0.074 0.000 0.835 187 S CB 1.589 64.786 63.200 -0.005 0.000 1.092 187 S HN -0.318 nan 8.310 nan 0.000 0.457 188 P HA -0.053 nan 4.420 nan 0.000 0.215 188 P C 1.756 178.956 177.300 -0.165 0.000 1.153 188 P CA 2.418 65.437 63.100 -0.134 0.000 0.853 188 P CB -0.234 31.242 31.700 -0.374 0.000 0.788 189 A N -0.288 122.417 122.820 -0.192 0.000 1.873 189 A HA -0.253 4.067 4.320 0.001 0.000 0.218 189 A C 2.307 179.845 177.584 -0.077 0.000 1.193 189 A CA 2.771 54.678 52.037 -0.216 0.000 0.629 189 A CB -1.620 17.389 19.000 0.015 0.000 0.826 189 A HN 0.239 nan 8.150 nan 0.000 0.447 190 S N -1.044 114.637 115.700 -0.031 0.000 2.383 190 S HA -0.111 4.359 4.470 0.001 0.000 0.227 190 S C 1.712 176.471 174.600 0.266 0.000 1.026 190 S CA 1.322 59.505 58.200 -0.028 0.000 0.981 190 S CB -0.597 62.322 63.200 -0.468 0.000 0.818 190 S HN 0.623 nan 8.310 nan 0.000 0.472 191 F N 2.516 122.549 119.950 0.137 0.000 2.113 191 F HA 0.039 4.566 4.527 0.001 0.000 0.297 191 F C 1.813 177.735 175.800 0.202 0.000 1.103 191 F CA 1.100 59.250 58.000 0.250 0.000 1.248 191 F CB -0.350 38.730 39.000 0.133 0.000 0.999 191 F HN 0.056 nan 8.300 nan 0.000 0.475 192 L N 0.251 121.401 121.223 -0.122 0.000 2.093 192 L HA -0.211 4.130 4.340 0.001 0.000 0.208 192 L C 2.244 179.063 176.870 -0.086 0.000 1.085 192 L CA 1.523 56.152 54.840 -0.352 0.000 0.755 192 L CB -0.920 40.425 42.059 -1.190 0.000 0.904 192 L HN 0.255 nan 8.230 nan 0.000 0.435 193 N N 0.544 119.264 118.700 0.033 0.000 2.043 193 N HA -0.284 4.456 4.740 0.001 0.000 0.193 193 N C 1.806 177.388 175.510 0.120 0.000 1.037 193 N CA 1.594 54.768 53.050 0.207 0.000 0.851 193 N CB -0.313 38.361 38.487 0.313 0.000 1.027 193 N HN 0.233 nan 8.380 nan 0.000 0.422 194 F N 0.902 120.800 119.950 -0.088 0.000 2.126 194 F HA -0.071 4.456 4.527 0.000 0.000 0.299 194 F C 2.125 177.795 175.800 -0.217 0.000 1.096 194 F CA 1.083 58.897 58.000 -0.312 0.000 1.255 194 F CB -0.416 38.512 39.000 -0.120 0.000 0.997 194 F HN 0.149 nan 8.300 nan 0.000 0.479 195 L N -0.802 120.320 121.223 -0.168 0.000 2.017 195 L HA -0.252 4.089 4.340 0.001 0.000 0.208 195 L C 2.330 179.003 176.870 -0.328 0.000 1.073 195 L CA 1.765 56.411 54.840 -0.323 0.000 0.745 195 L CB -0.656 41.114 42.059 -0.481 0.000 0.894 195 L HN 0.130 nan 8.230 nan 0.000 0.432 196 F N 0.179 119.952 119.950 -0.294 0.000 2.365 196 F HA -0.146 4.381 4.527 0.001 0.000 0.300 196 F C 2.553 178.210 175.800 -0.237 0.000 1.090 196 F CA 0.791 58.654 58.000 -0.229 0.000 1.408 196 F CB -0.500 38.418 39.000 -0.137 0.000 1.060 196 F HN -0.015 nan 8.300 nan 0.000 0.534 197 K N 0.302 120.600 120.400 -0.169 0.000 2.057 197 K HA -0.086 4.235 4.320 0.001 0.000 0.206 197 K C 2.220 178.558 176.600 -0.437 0.000 1.050 197 K CA 1.098 57.255 56.287 -0.217 0.000 0.935 197 K CB -0.685 31.634 32.500 -0.301 0.000 0.715 197 K HN 0.141 nan 8.250 nan 0.000 0.439 198 V N 1.234 120.671 119.914 -0.796 0.000 2.343 198 V HA -0.226 3.895 4.120 0.001 0.000 0.247 198 V C 2.454 178.228 176.094 -0.535 0.000 1.051 198 V CA 1.594 63.247 62.300 -1.078 0.000 1.036 198 V CB -0.445 30.840 31.823 -0.896 0.000 0.654 198 V HN 0.299 nan 8.190 nan 0.000 0.451 199 R N 0.144 120.395 120.500 -0.416 0.000 2.083 199 R HA -0.171 4.170 4.340 0.001 0.000 0.237 199 R C 2.242 178.432 176.300 -0.183 0.000 1.137 199 R CA 1.778 57.690 56.100 -0.313 0.000 0.951 199 R CB -0.373 29.650 30.300 -0.462 0.000 0.851 199 R HN 0.617 nan 8.270 nan 0.000 0.434 200 E N 0.419 120.535 120.200 -0.141 0.000 2.401 200 E HA -0.126 4.225 4.350 0.001 0.000 0.199 200 E C 1.748 178.350 176.600 0.004 0.000 1.023 200 E CA 1.267 57.647 56.400 -0.033 0.000 0.859 200 E CB 0.026 29.737 29.700 0.019 0.000 0.780 200 E HN 0.362 nan 8.360 nan 0.000 0.523 201 S N -0.852 114.843 115.700 -0.008 0.000 2.527 201 S HA 0.125 4.596 4.470 0.001 0.000 0.222 201 S C 1.714 176.362 174.600 0.079 0.000 0.985 201 S CA 0.485 58.736 58.200 0.084 0.000 0.921 201 S CB 0.426 63.773 63.200 0.244 0.000 0.772 201 S HN 0.363 nan 8.310 nan 0.000 0.529 202 G N 0.623 109.452 108.800 0.048 0.000 2.217 202 G HA2 -0.322 3.638 3.960 0.001 0.000 0.246 202 G HA3 -0.322 3.638 3.960 0.001 0.000 0.246 202 G C 1.092 176.075 174.900 0.138 0.000 0.990 202 G CA 0.469 45.635 45.100 0.110 0.000 0.627 202 G HN 0.567 nan 8.290 nan 0.000 0.522 203 S N 0.087 115.814 115.700 0.044 0.000 2.383 203 S HA -0.003 4.467 4.470 0.001 0.000 0.229 203 S C 2.067 176.690 174.600 0.037 0.000 1.030 203 S CA 1.437 59.645 58.200 0.013 0.000 1.002 203 S CB -0.194 63.042 63.200 0.060 0.000 0.829 203 S HN 0.492 nan 8.310 nan 0.000 0.467 204 L N 1.366 122.588 121.223 -0.001 0.000 2.599 204 L HA 0.133 4.473 4.340 0.001 0.000 0.230 204 L C 0.451 177.303 176.870 -0.030 0.000 1.141 204 L CA -0.148 54.672 54.840 -0.033 0.000 0.877 204 L CB -0.242 41.772 42.059 -0.075 0.000 1.009 204 L HN 0.099 nan 8.230 nan 0.000 0.447 205 S N 1.039 116.768 115.700 0.048 0.000 2.576 205 S HA 0.096 4.566 4.470 0.001 0.000 0.276 205 S C -1.133 173.439 174.600 -0.047 0.000 1.339 205 S CA -0.929 57.271 58.200 0.000 0.000 1.039 205 S CB 0.901 64.106 63.200 0.009 0.000 0.902 205 S HN 0.102 nan 8.310 nan 0.000 0.516 206 P HA -0.124 nan 4.420 nan 0.000 0.226 206 P C 1.035 178.250 177.300 -0.143 0.000 1.153 206 P CA 0.761 63.798 63.100 -0.106 0.000 0.777 206 P CB 0.119 31.763 31.700 -0.094 0.000 0.794 207 E N 0.198 120.256 120.200 -0.237 0.000 2.418 207 E HA -0.141 4.209 4.350 0.001 0.000 0.197 207 E C -0.085 176.286 176.600 -0.383 0.000 1.026 207 E CA 0.542 56.753 56.400 -0.316 0.000 0.862 207 E CB -0.762 28.703 29.700 -0.392 0.000 0.799 207 E HN 0.440 nan 8.360 nan 0.000 0.518 208 H N -0.572 118.461 119.070 -0.061 0.000 2.693 208 H HA 0.560 5.117 4.556 0.001 0.000 0.348 208 H C 0.536 175.817 175.328 -0.079 0.000 1.222 208 H CA -0.569 55.438 56.048 -0.068 0.000 1.270 208 H CB 1.471 31.200 29.762 -0.056 0.000 1.798 208 H HN 0.134 nan 8.280 nan 0.000 0.592 209 G N 0.219 109.061 108.800 0.071 0.000 2.653 209 G HA2 0.227 4.188 3.960 0.001 0.000 0.265 209 G HA3 0.227 4.188 3.960 0.001 0.000 0.265 209 G C -2.396 172.491 174.900 -0.021 0.000 1.237 209 G CA -1.110 43.982 45.100 -0.013 0.000 0.946 209 G HN 0.355 nan 8.290 nan 0.000 0.522 210 P HA 0.155 nan 4.420 nan 0.000 0.271 210 P C 0.194 177.469 177.300 -0.042 0.000 1.216 210 P CA -0.436 62.618 63.100 -0.076 0.000 0.771 210 P CB 1.110 32.760 31.700 -0.084 0.000 0.864 211 V N 5.030 124.936 119.914 -0.014 0.000 2.763 211 V HA 0.005 4.125 4.120 0.001 0.000 0.306 211 V C -0.107 176.019 176.094 0.053 0.000 1.059 211 V CA 0.069 62.392 62.300 0.039 0.000 1.138 211 V CB 0.626 32.508 31.823 0.099 0.000 0.940 211 V HN 0.178 nan 8.190 nan 0.000 0.489 212 V N 7.715 127.640 119.914 0.018 0.000 2.385 212 V HA 0.298 4.419 4.120 0.001 0.000 0.269 212 V C 0.040 176.168 176.094 0.056 0.000 1.043 212 V CA -0.210 62.085 62.300 -0.009 0.000 0.906 212 V CB 1.347 33.079 31.823 -0.151 0.000 0.995 212 V HN 0.675 nan 8.190 nan 0.000 0.467 213 V N 6.201 126.147 119.914 0.054 0.000 2.398 213 V HA 0.599 4.719 4.120 0.001 0.000 0.286 213 V C -0.347 175.762 176.094 0.026 0.000 1.026 213 V CA -0.532 61.754 62.300 -0.024 0.000 0.868 213 V CB 1.467 33.263 31.823 -0.046 0.000 0.982 213 V HN 1.150 nan 8.190 nan 0.000 0.443 214 H N 2.006 121.027 119.070 -0.082 0.000 3.016 214 H HA 0.879 5.436 4.556 0.001 0.000 0.362 214 H C -0.350 174.907 175.328 -0.119 0.000 1.233 214 H CA -0.106 55.895 56.048 -0.078 0.000 1.124 214 H CB 1.947 31.683 29.762 -0.043 0.000 1.850 214 H HN 0.575 nan 8.280 nan 0.000 0.549 215 S N 0.845 116.524 115.700 -0.035 0.000 3.848 215 S HA 0.312 4.783 4.470 0.001 0.000 0.266 215 S C 1.068 175.736 174.600 0.112 0.000 1.050 215 S CA -0.099 58.025 58.200 -0.127 0.000 1.322 215 S CB 0.651 63.698 63.200 -0.254 0.000 1.264 215 S HN 0.608 nan 8.310 nan 0.000 0.751 216 S N 0.304 116.018 115.700 0.024 0.000 2.362 216 S HA 0.196 4.666 4.470 0.001 0.000 0.221 216 S C 1.777 176.512 174.600 0.224 0.000 1.032 216 S CA 1.033 59.306 58.200 0.122 0.000 0.973 216 S CB -0.937 62.322 63.200 0.098 0.000 0.849 216 S HN 0.848 nan 8.310 nan 0.000 0.465 217 A N -0.475 122.445 122.820 0.166 0.000 2.095 217 A HA 0.521 4.841 4.320 0.001 0.000 0.212 217 A C 1.599 179.238 177.584 0.090 0.000 1.162 217 A CA 0.943 53.104 52.037 0.206 0.000 0.753 217 A CB -0.693 18.315 19.000 0.014 0.000 0.840 217 A HN 1.364 nan 8.150 nan 0.000 0.468 218 G N -0.385 108.434 108.800 0.031 0.000 2.142 218 G HA2 -0.242 3.718 3.960 0.001 0.000 0.225 218 G HA3 -0.242 3.718 3.960 0.001 0.000 0.225 218 G C 0.610 175.504 174.900 -0.010 0.000 1.015 218 G CA 0.730 45.839 45.100 0.015 0.000 0.716 218 G HN 1.347 nan 8.290 nan 0.000 0.508 219 I N -5.005 115.550 120.570 -0.026 0.000 5.010 219 I HA 0.424 4.594 4.170 0.001 0.000 0.329 219 I C 1.816 177.931 176.117 -0.003 0.000 1.229 219 I CA 0.838 62.136 61.300 -0.004 0.000 1.399 219 I CB -0.399 37.615 38.000 0.023 0.000 1.459 219 I HN 0.079 nan 8.210 nan 0.000 0.500 220 G N 1.988 110.765 108.800 -0.038 0.000 2.605 220 G HA2 -0.038 3.922 3.960 0.001 0.000 0.215 220 G HA3 -0.038 3.922 3.960 0.001 0.000 0.215 220 G C 1.598 176.410 174.900 -0.146 0.000 1.279 220 G CA 0.686 45.772 45.100 -0.023 0.000 0.831 220 G HN 0.209 nan 8.290 nan 0.000 0.560 221 R N 0.327 120.580 120.500 -0.412 0.000 2.096 221 R HA -0.001 4.339 4.340 0.001 0.000 0.235 221 R C 3.059 179.076 176.300 -0.473 0.000 1.127 221 R CA 1.330 56.911 56.100 -0.865 0.000 0.968 221 R CB -0.345 29.065 30.300 -1.483 0.000 0.861 221 R HN 0.303 nan 8.270 nan 0.000 0.440 222 S N 0.090 115.616 115.700 -0.290 0.000 2.353 222 S HA -0.143 4.327 4.470 0.001 0.000 0.222 222 S C 2.085 176.684 174.600 -0.002 0.000 1.035 222 S CA 1.467 59.593 58.200 -0.125 0.000 1.025 222 S CB -0.637 62.503 63.200 -0.100 0.000 0.902 222 S HN 0.630 nan 8.310 nan 0.000 0.440 223 G N 1.253 110.050 108.800 -0.006 0.000 2.440 223 G HA2 -0.231 3.729 3.960 0.001 0.000 0.218 223 G HA3 -0.231 3.729 3.960 0.001 0.000 0.218 223 G C 1.468 176.415 174.900 0.078 0.000 1.154 223 G CA 1.637 46.760 45.100 0.037 0.000 0.767 223 G HN 0.503 nan 8.290 nan 0.000 0.552 224 T N 0.742 115.363 114.554 0.111 0.000 2.652 224 T HA -0.163 4.187 4.350 0.001 0.000 0.267 224 T C 1.930 176.786 174.700 0.259 0.000 1.039 224 T CA 1.288 63.498 62.100 0.183 0.000 1.153 224 T CB -0.362 68.688 68.868 0.303 0.000 0.863 224 T HN 0.262 nan 8.240 nan 0.000 0.428 225 F N 1.459 121.561 119.950 0.252 0.000 2.069 225 F HA -0.217 4.311 4.527 0.001 0.000 0.298 225 F C 2.496 178.393 175.800 0.161 0.000 1.113 225 F CA 1.146 59.407 58.000 0.436 0.000 1.214 225 F CB -0.720 38.457 39.000 0.295 0.000 0.978 225 F HN 0.178 nan 8.300 nan 0.000 0.474 226 C N 0.085 119.433 119.300 0.080 0.000 2.429 226 C HA -0.119 4.342 4.460 0.001 0.000 0.277 226 C C 2.625 177.489 174.990 -0.210 0.000 1.262 226 C CA 0.757 59.566 59.018 -0.350 0.000 1.733 226 C CB -1.489 25.874 27.740 -0.628 0.000 2.010 226 C HN 0.657 nan 8.230 nan 0.000 0.483 227 L N 2.104 123.292 121.223 -0.058 0.000 2.012 227 L HA -0.074 4.267 4.340 0.001 0.000 0.210 227 L C 2.628 179.487 176.870 -0.019 0.000 1.073 227 L CA 2.446 57.281 54.840 -0.008 0.000 0.748 227 L CB -1.017 41.064 42.059 0.037 0.000 0.891 227 L HN 0.271 nan 8.230 nan 0.000 0.431 228 A N -0.831 121.983 122.820 -0.010 0.000 1.883 228 A HA -0.303 4.017 4.320 0.001 0.000 0.217 228 A C 2.109 179.672 177.584 -0.034 0.000 1.186 228 A CA 2.033 54.067 52.037 -0.004 0.000 0.624 228 A CB -1.117 17.950 19.000 0.111 0.000 0.822 228 A HN 0.604 nan 8.150 nan 0.000 0.444 229 D N -1.179 119.155 120.400 -0.110 0.000 2.097 229 D HA -0.110 4.530 4.640 0.001 0.000 0.195 229 D C 1.962 178.255 176.300 -0.012 0.000 0.989 229 D CA 2.009 55.929 54.000 -0.134 0.000 0.827 229 D CB -0.219 40.449 40.800 -0.220 0.000 0.966 229 D HN 0.350 nan 8.370 nan 0.000 0.456 230 T N -0.924 113.661 114.554 0.052 0.000 2.777 230 T HA -0.144 4.207 4.350 0.001 0.000 0.266 230 T C 2.222 176.946 174.700 0.040 0.000 1.040 230 T CA 1.217 63.373 62.100 0.094 0.000 1.141 230 T CB -0.638 68.313 68.868 0.137 0.000 0.868 230 T HN 0.289 nan 8.240 nan 0.000 0.444 231 C N 1.068 120.377 119.300 0.015 0.000 2.413 231 C HA 0.018 4.478 4.460 0.001 0.000 0.276 231 C C 2.695 177.690 174.990 0.008 0.000 1.248 231 C CA 0.462 59.480 59.018 -0.000 0.000 1.742 231 C CB -1.409 26.310 27.740 -0.036 0.000 2.017 231 C HN 0.515 nan 8.230 nan 0.000 0.481 232 L N 0.034 121.262 121.223 0.008 0.000 2.093 232 L HA -0.132 4.208 4.340 0.001 0.000 0.208 232 L C 2.512 179.403 176.870 0.035 0.000 1.085 232 L CA 0.896 55.757 54.840 0.034 0.000 0.755 232 L CB -0.629 41.451 42.059 0.035 0.000 0.904 232 L HN 0.320 nan 8.230 nan 0.000 0.435 233 L N -0.322 120.907 121.223 0.010 0.000 2.056 233 L HA -0.160 4.181 4.340 0.001 0.000 0.207 233 L C 2.271 179.154 176.870 0.022 0.000 1.078 233 L CA 1.612 56.457 54.840 0.008 0.000 0.749 233 L CB -0.336 41.719 42.059 -0.006 0.000 0.901 233 L HN 0.083 nan 8.230 nan 0.000 0.433 234 L N -0.704 120.534 121.223 0.025 0.000 2.017 234 L HA -0.251 4.090 4.340 0.001 0.000 0.208 234 L C 2.693 179.581 176.870 0.030 0.000 1.073 234 L CA 2.071 56.927 54.840 0.027 0.000 0.745 234 L CB -0.591 41.485 42.059 0.029 0.000 0.894 234 L HN 0.458 nan 8.230 nan 0.000 0.432 235 M N -2.160 117.461 119.600 0.035 0.000 2.374 235 M HA -0.131 4.350 4.480 0.001 0.000 0.264 235 M C 1.527 177.856 176.300 0.049 0.000 1.067 235 M CA 1.636 56.960 55.300 0.041 0.000 1.103 235 M CB -0.574 32.053 32.600 0.045 0.000 1.402 235 M HN 0.028 nan 8.290 nan 0.000 0.444 236 D N 2.223 122.657 120.400 0.056 0.000 2.117 236 D HA -0.150 4.491 4.640 0.001 0.000 0.198 236 D C 1.951 178.275 176.300 0.040 0.000 0.982 236 D CA 1.686 55.725 54.000 0.064 0.000 0.828 236 D CB -0.113 40.731 40.800 0.072 0.000 0.967 236 D HN 0.641 nan 8.370 nan 0.000 0.464 237 K N 0.391 120.808 120.400 0.029 0.000 2.281 237 K HA -0.150 4.171 4.320 0.001 0.000 0.203 237 K C 1.520 178.131 176.600 0.018 0.000 1.046 237 K CA 1.107 57.406 56.287 0.019 0.000 0.938 237 K CB -0.159 32.349 32.500 0.013 0.000 0.737 237 K HN 0.250 nan 8.250 nan 0.000 0.458 238 R N -0.455 120.058 120.500 0.022 0.000 2.521 238 R HA 0.212 4.552 4.340 0.001 0.000 0.289 238 R C -0.259 176.053 176.300 0.020 0.000 0.936 238 R CA -0.630 55.481 56.100 0.018 0.000 1.089 238 R CB 0.316 30.628 30.300 0.019 0.000 1.348 238 R HN -0.171 nan 8.270 nan 0.000 0.536 239 K N 1.827 122.242 120.400 0.026 0.000 3.150 239 K HA -0.159 4.161 4.320 0.001 0.000 0.267 239 K C -0.860 175.755 176.600 0.026 0.000 1.028 239 K CA 1.167 57.470 56.287 0.027 0.000 0.753 239 K CB -1.512 30.997 32.500 0.015 0.000 1.288 239 K HN 0.480 nan 8.250 nan 0.000 0.473 240 D N -0.171 120.247 120.400 0.029 0.000 2.468 240 D HA 0.210 4.850 4.640 0.001 0.000 0.272 240 D C -1.495 174.824 176.300 0.030 0.000 1.221 240 D CA -1.877 52.139 54.000 0.027 0.000 0.860 240 D CB 1.065 41.879 40.800 0.023 0.000 1.190 240 D HN -0.101 nan 8.370 nan 0.000 0.509 241 P HA -0.123 nan 4.420 nan 0.000 0.218 241 P C 1.196 178.513 177.300 0.028 0.000 1.146 241 P CA 0.706 63.826 63.100 0.033 0.000 0.813 241 P CB 0.411 32.133 31.700 0.038 0.000 0.778 242 S N -0.161 115.557 115.700 0.030 0.000 2.481 242 S HA -0.048 4.422 4.470 0.001 0.000 0.231 242 S C 1.889 176.507 174.600 0.029 0.000 0.996 242 S CA 1.190 59.410 58.200 0.032 0.000 0.942 242 S CB -0.650 62.569 63.200 0.032 0.000 0.768 242 S HN 0.371 nan 8.310 nan 0.000 0.520 243 S N 0.356 116.072 115.700 0.026 0.000 2.562 243 S HA 0.135 4.606 4.470 0.001 0.000 0.221 243 S C 0.472 175.088 174.600 0.025 0.000 0.975 243 S CA -0.268 57.948 58.200 0.026 0.000 0.918 243 S CB -0.164 63.051 63.200 0.024 0.000 0.772 243 S HN 0.126 nan 8.310 nan 0.000 0.531 244 V N 2.945 122.871 119.914 0.021 0.000 2.406 244 V HA 0.382 4.502 4.120 0.001 0.000 0.272 244 V C -0.411 175.688 176.094 0.009 0.000 1.043 244 V CA -0.666 61.642 62.300 0.013 0.000 0.915 244 V CB 1.281 33.104 31.823 0.001 0.000 0.988 244 V HN 0.311 nan 8.190 nan 0.000 0.466 245 D N 4.442 124.852 120.400 0.017 0.000 2.427 245 D HA 0.364 5.004 4.640 0.001 0.000 0.226 245 D C 0.949 177.256 176.300 0.013 0.000 1.076 245 D CA -0.305 53.712 54.000 0.027 0.000 0.849 245 D CB 1.348 42.175 40.800 0.046 0.000 1.052 245 D HN 0.408 nan 8.370 nan 0.000 0.515 246 I N 2.861 123.406 120.570 -0.043 0.000 2.179 246 I HA -0.251 3.920 4.170 0.001 0.000 0.242 246 I C 2.251 178.397 176.117 0.048 0.000 1.088 246 I CA 0.833 62.083 61.300 -0.082 0.000 1.357 246 I CB 0.041 37.803 38.000 -0.396 0.000 1.051 246 I HN 0.293 nan 8.210 nan 0.000 0.409 247 K N 0.849 121.325 120.400 0.126 0.000 2.057 247 K HA -0.227 4.093 4.320 0.001 0.000 0.207 247 K C 2.194 178.866 176.600 0.119 0.000 1.049 247 K CA 1.361 57.748 56.287 0.167 0.000 0.931 247 K CB -0.131 32.480 32.500 0.185 0.000 0.714 247 K HN 0.177 nan 8.250 nan 0.000 0.440 248 K N 0.910 121.367 120.400 0.094 0.000 2.057 248 K HA -0.121 4.200 4.320 0.001 0.000 0.207 248 K C 1.880 178.536 176.600 0.094 0.000 1.049 248 K CA 1.043 57.380 56.287 0.084 0.000 0.931 248 K CB 0.113 32.655 32.500 0.069 0.000 0.714 248 K HN -0.082 nan 8.250 nan 0.000 0.440 249 V N 1.472 121.438 119.914 0.086 0.000 2.358 249 V HA -0.228 3.892 4.120 0.001 0.000 0.246 249 V C 2.223 178.389 176.094 0.120 0.000 1.047 249 V CA 1.405 63.762 62.300 0.095 0.000 1.035 249 V CB -0.443 31.419 31.823 0.066 0.000 0.658 249 V HN 0.364 nan 8.190 nan 0.000 0.452 250 L N -0.310 120.985 121.223 0.118 0.000 2.046 250 L HA -0.124 4.216 4.340 0.001 0.000 0.208 250 L C 2.153 179.114 176.870 0.151 0.000 1.077 250 L CA 1.826 56.749 54.840 0.139 0.000 0.747 250 L CB -0.605 41.549 42.059 0.159 0.000 0.896 250 L HN 0.200 nan 8.230 nan 0.000 0.432 251 L N -0.814 120.490 121.223 0.134 0.000 2.056 251 L HA -0.218 4.122 4.340 0.001 0.000 0.207 251 L C 2.215 179.176 176.870 0.152 0.000 1.078 251 L CA 1.642 56.557 54.840 0.124 0.000 0.749 251 L CB -0.574 41.541 42.059 0.093 0.000 0.901 251 L HN 0.295 nan 8.230 nan 0.000 0.433 252 D N -0.433 120.068 120.400 0.169 0.000 2.178 252 D HA -0.198 4.443 4.640 0.001 0.000 0.201 252 D C 2.346 178.861 176.300 0.358 0.000 0.980 252 D CA 1.131 55.268 54.000 0.228 0.000 0.842 252 D CB 0.110 41.049 40.800 0.231 0.000 0.948 252 D HN 0.184 nan 8.370 nan 0.000 0.472 253 M N -0.246 119.546 119.600 0.321 0.000 2.175 253 M HA -0.050 4.431 4.480 0.001 0.000 0.264 253 M C 1.696 178.234 176.300 0.398 0.000 1.063 253 M CA 0.989 56.523 55.300 0.390 0.000 1.119 253 M CB 0.016 32.759 32.600 0.237 0.000 1.377 253 M HN -0.019 nan 8.290 nan 0.000 0.415 254 R N 0.473 121.144 120.500 0.285 0.000 2.357 254 R HA -0.059 4.281 4.340 0.001 0.000 0.202 254 R C 1.423 177.946 176.300 0.372 0.000 1.047 254 R CA 0.672 56.944 56.100 0.286 0.000 1.034 254 R CB -0.445 29.974 30.300 0.198 0.000 0.875 254 R HN 0.471 nan 8.270 nan 0.000 0.473 255 K N -0.159 120.408 120.400 0.278 0.000 2.296 255 K HA 0.015 4.336 4.320 0.001 0.000 0.200 255 K C 1.070 177.772 176.600 0.170 0.000 1.048 255 K CA 0.913 57.313 56.287 0.189 0.000 0.966 255 K CB 0.126 32.520 32.500 -0.177 0.000 0.754 255 K HN 0.098 nan 8.250 nan 0.000 0.466 256 F N 0.064 120.301 119.950 0.478 0.000 2.656 256 F HA 0.220 4.747 4.527 0.000 0.000 0.291 256 F C 0.732 176.693 175.800 0.269 0.000 1.122 256 F CA -0.157 58.047 58.000 0.340 0.000 1.427 256 F CB 0.562 39.680 39.000 0.196 0.000 1.125 256 F HN -0.216 nan 8.300 nan 0.000 0.583 257 R N 0.829 121.552 120.500 0.371 0.000 2.579 257 R HA 0.373 4.714 4.340 0.001 0.000 0.260 257 R C -0.837 175.432 176.300 -0.052 0.000 1.103 257 R CA -0.721 55.339 56.100 -0.066 0.000 0.942 257 R CB 1.390 31.682 30.300 -0.013 0.000 1.251 257 R HN 0.104 nan 8.270 nan 0.000 0.450 258 M N 1.727 121.106 119.600 -0.369 0.000 2.226 258 M HA 0.381 4.862 4.480 0.001 0.000 0.324 258 M C 0.956 177.253 176.300 -0.004 0.000 1.112 258 M CA 1.121 56.370 55.300 -0.084 0.000 1.176 258 M CB 0.573 33.084 32.600 -0.148 0.000 1.430 258 M HN 0.796 nan 8.290 nan 0.000 0.462 259 G N 1.769 110.597 108.800 0.048 0.000 2.233 259 G HA2 -0.224 3.737 3.960 0.001 0.000 0.270 259 G HA3 -0.224 3.737 3.960 0.001 0.000 0.270 259 G C -0.067 174.891 174.900 0.096 0.000 1.011 259 G CA 0.195 45.332 45.100 0.063 0.000 0.762 259 G HN 0.753 nan 8.290 nan 0.000 0.511 260 L N 0.280 121.566 121.223 0.104 0.000 2.500 260 L HA 0.368 4.709 4.340 0.001 0.000 0.272 260 L C 1.234 178.202 176.870 0.163 0.000 1.149 260 L CA 0.098 55.006 54.840 0.114 0.000 0.897 260 L CB -0.001 42.129 42.059 0.118 0.000 1.178 260 L HN 0.352 nan 8.230 nan 0.000 0.473 261 I N 3.170 123.833 120.570 0.155 0.000 7.624 261 I HA -0.230 3.940 4.170 0.001 0.000 0.126 261 I C 0.721 176.990 176.117 0.254 0.000 1.843 261 I CA 0.018 61.430 61.300 0.186 0.000 2.037 261 I CB -0.119 38.014 38.000 0.221 0.000 3.685 261 I HN 0.776 nan 8.210 nan 0.000 0.169 262 Q N 2.658 122.559 119.800 0.169 0.000 2.398 262 Q HA 0.083 4.423 4.340 0.001 0.000 0.204 262 Q C 0.974 176.917 176.000 -0.096 0.000 0.932 262 Q CA 1.545 57.438 55.803 0.150 0.000 0.916 262 Q CB 0.700 29.610 28.738 0.287 0.000 1.024 262 Q HN 0.862 nan 8.270 nan 0.000 0.504 263 T N -4.990 109.356 114.554 -0.347 0.000 2.883 263 T HA 0.652 5.002 4.350 0.001 0.000 0.296 263 T C 0.740 174.871 174.700 -0.949 0.000 1.117 263 T CA -0.225 61.508 62.100 -0.611 0.000 1.006 263 T CB 1.727 70.430 68.868 -0.274 0.000 1.191 263 T HN -0.083 nan 8.240 nan 0.000 0.508 264 A N 0.464 122.795 122.820 -0.814 0.000 2.019 264 A HA 0.012 4.333 4.320 0.001 0.000 0.219 264 A C 1.847 179.280 177.584 -0.252 0.000 1.164 264 A CA 1.952 53.736 52.037 -0.423 0.000 0.644 264 A CB -1.129 17.844 19.000 -0.044 0.000 0.805 264 A HN 0.938 nan 8.150 nan 0.000 0.449 265 D N -0.864 119.393 120.400 -0.238 0.000 2.224 265 D HA -0.085 4.555 4.640 0.001 0.000 0.205 265 D C 2.125 178.339 176.300 -0.143 0.000 0.965 265 D CA 1.004 54.879 54.000 -0.208 0.000 0.852 265 D CB -0.099 40.617 40.800 -0.140 0.000 0.947 265 D HN 0.561 nan 8.370 nan 0.000 0.494 266 Q N -0.599 119.138 119.800 -0.106 0.000 2.167 266 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 266 Q C 1.905 177.931 176.000 0.044 0.000 0.970 266 Q CA 0.502 56.314 55.803 0.016 0.000 0.855 266 Q CB 0.047 28.815 28.738 0.050 0.000 0.911 266 Q HN 0.280 nan 8.270 nan 0.000 0.438 267 L N 0.855 122.066 121.223 -0.019 0.000 2.027 267 L HA -0.147 4.193 4.340 0.001 0.000 0.206 267 L C 2.325 179.217 176.870 0.037 0.000 1.074 267 L CA 1.768 56.684 54.840 0.126 0.000 0.745 267 L CB -0.417 41.796 42.059 0.256 0.000 0.898 267 L HN 0.021 nan 8.230 nan 0.000 0.433 268 R N -1.490 118.768 120.500 -0.403 0.000 2.096 268 R HA -0.241 4.099 4.340 0.001 0.000 0.235 268 R C 2.344 178.492 176.300 -0.254 0.000 1.127 268 R CA 1.894 57.462 56.100 -0.886 0.000 0.968 268 R CB -0.554 28.945 30.300 -1.336 0.000 0.861 268 R HN 0.431 nan 8.270 nan 0.000 0.440 269 F N 1.050 120.843 119.950 -0.261 0.000 2.186 269 F HA -0.099 4.428 4.527 0.001 0.000 0.299 269 F C 2.168 177.837 175.800 -0.218 0.000 1.090 269 F CA 1.539 59.391 58.000 -0.247 0.000 1.307 269 F CB -0.136 38.684 39.000 -0.299 0.000 1.019 269 F HN -0.034 nan 8.300 nan 0.000 0.489 270 S N -0.394 115.264 115.700 -0.071 0.000 2.370 270 S HA -0.236 4.235 4.470 0.001 0.000 0.226 270 S C 1.765 176.268 174.600 -0.163 0.000 1.033 270 S CA 1.549 59.681 58.200 -0.113 0.000 1.011 270 S CB -0.762 62.463 63.200 0.041 0.000 0.852 270 S HN 0.457 nan 8.310 nan 0.000 0.457 271 Y N 1.771 121.983 120.300 -0.147 0.000 2.114 271 Y HA -0.088 4.462 4.550 0.001 0.000 0.284 271 Y C 2.206 177.903 175.900 -0.339 0.000 1.143 271 Y CA 0.968 59.016 58.100 -0.087 0.000 1.135 271 Y CB -0.656 37.936 38.460 0.220 0.000 0.980 271 Y HN 0.146 nan 8.280 nan 0.000 0.499 272 L N -1.013 119.985 121.223 -0.376 0.000 1.989 272 L HA -0.312 4.029 4.340 0.001 0.000 0.211 272 L C 2.685 179.233 176.870 -0.536 0.000 1.071 272 L CA 1.346 55.837 54.840 -0.581 0.000 0.749 272 L CB -0.986 40.674 42.059 -0.665 0.000 0.890 272 L HN 0.244 nan 8.230 nan 0.000 0.431 273 A N -0.411 121.992 122.820 -0.695 0.000 1.883 273 A HA -0.167 4.153 4.320 0.001 0.000 0.217 273 A C 2.293 179.711 177.584 -0.277 0.000 1.186 273 A CA 2.020 53.738 52.037 -0.530 0.000 0.624 273 A CB -0.913 17.742 19.000 -0.576 0.000 0.822 273 A HN 0.220 nan 8.150 nan 0.000 0.444 274 V N 0.090 119.870 119.914 -0.223 0.000 2.427 274 V HA -0.245 3.875 4.120 0.001 0.000 0.248 274 V C 2.390 178.429 176.094 -0.093 0.000 1.051 274 V CA 1.876 64.102 62.300 -0.124 0.000 1.048 274 V CB -0.710 31.030 31.823 -0.138 0.000 0.666 274 V HN 0.555 nan 8.190 nan 0.000 0.456 275 I N 0.152 120.640 120.570 -0.136 0.000 2.202 275 I HA -0.224 3.947 4.170 0.001 0.000 0.242 275 I C 2.648 178.737 176.117 -0.047 0.000 1.091 275 I CA 1.808 63.054 61.300 -0.090 0.000 1.368 275 I CB -0.295 37.619 38.000 -0.143 0.000 1.058 275 I HN 0.345 nan 8.210 nan 0.000 0.410 276 E N 1.486 121.628 120.200 -0.096 0.000 2.051 276 E HA -0.168 4.182 4.350 0.001 0.000 0.192 276 E C 2.165 178.851 176.600 0.144 0.000 0.991 276 E CA 1.777 58.173 56.400 -0.006 0.000 0.799 276 E CB -0.651 28.972 29.700 -0.128 0.000 0.748 276 E HN 0.370 nan 8.360 nan 0.000 0.449 277 G N 0.087 108.898 108.800 0.019 0.000 2.462 277 G HA2 -0.230 3.730 3.960 0.001 0.000 0.220 277 G HA3 -0.230 3.730 3.960 0.001 0.000 0.220 277 G C 1.652 176.743 174.900 0.319 0.000 1.121 277 G CA 0.947 46.158 45.100 0.186 0.000 0.758 277 G HN 0.454 nan 8.290 nan 0.000 0.559 278 A N 0.764 123.695 122.820 0.186 0.000 2.019 278 A HA -0.002 4.318 4.320 0.001 0.000 0.219 278 A C 2.266 179.965 177.584 0.191 0.000 1.164 278 A CA 1.878 54.018 52.037 0.172 0.000 0.644 278 A CB -0.305 18.750 19.000 0.091 0.000 0.805 278 A HN 0.417 nan 8.150 nan 0.000 0.449 279 K N -1.340 119.184 120.400 0.207 0.000 2.032 279 K HA -0.177 4.143 4.320 0.001 0.000 0.209 279 K C 1.759 178.453 176.600 0.157 0.000 1.048 279 K CA 1.764 58.144 56.287 0.155 0.000 0.927 279 K CB -0.403 32.189 32.500 0.154 0.000 0.712 279 K HN 0.535 nan 8.250 nan 0.000 0.441 280 F N 1.667 121.665 119.950 0.079 0.000 2.075 280 F HA -0.210 4.318 4.527 0.001 0.000 0.297 280 F C 1.911 177.761 175.800 0.084 0.000 1.113 280 F CA 1.161 59.180 58.000 0.031 0.000 1.218 280 F CB -0.271 38.764 39.000 0.059 0.000 0.984 280 F HN -0.152 nan 8.300 nan 0.000 0.472 281 I N 0.515 121.374 120.570 0.482 0.000 2.248 281 I HA -0.328 3.842 4.170 0.001 0.000 0.248 281 I C 2.012 178.167 176.117 0.064 0.000 1.107 281 I CA 1.418 62.892 61.300 0.291 0.000 1.373 281 I CB -0.746 37.410 38.000 0.260 0.000 1.055 281 I HN 0.201 nan 8.210 nan 0.000 0.418 282 M N -0.417 119.212 119.600 0.049 0.000 2.682 282 M HA 0.217 4.698 4.480 0.001 0.000 0.235 282 M C 1.644 177.905 176.300 -0.064 0.000 1.114 282 M CA 0.739 56.038 55.300 -0.001 0.000 1.053 282 M CB -1.411 31.202 32.600 0.021 0.000 1.599 282 M HN 0.432 nan 8.290 nan 0.000 0.520 283 G N 0.340 109.049 108.800 -0.150 0.000 2.179 283 G HA2 -0.196 3.764 3.960 0.001 0.000 0.220 283 G HA3 -0.196 3.764 3.960 0.001 0.000 0.220 283 G C 0.027 174.807 174.900 -0.201 0.000 0.990 283 G CA 0.112 45.097 45.100 -0.192 0.000 0.646 283 G HN 0.460 nan 8.290 nan 0.000 0.517 284 D N 1.159 121.452 120.400 -0.179 0.000 2.524 284 D HA 0.585 5.225 4.640 0.001 0.000 0.222 284 D C 1.485 177.651 176.300 -0.223 0.000 1.142 284 D CA 0.247 54.155 54.000 -0.153 0.000 0.973 284 D CB 0.245 40.992 40.800 -0.088 0.000 1.025 284 D HN 0.036 nan 8.370 nan 0.000 0.519 285 S N 0.645 116.174 115.700 -0.286 0.000 2.481 285 S HA -0.135 4.336 4.470 0.001 0.000 0.231 285 S C 2.045 176.550 174.600 -0.158 0.000 0.996 285 S CA 0.736 58.762 58.200 -0.290 0.000 0.942 285 S CB -0.047 62.965 63.200 -0.314 0.000 0.768 285 S HN 0.628 nan 8.310 nan 0.000 0.520 286 S N 1.229 116.828 115.700 -0.168 0.000 2.419 286 S HA -0.041 4.430 4.470 0.001 0.000 0.233 286 S C 1.749 176.187 174.600 -0.271 0.000 1.016 286 S CA 0.810 58.909 58.200 -0.168 0.000 0.974 286 S CB -0.680 62.445 63.200 -0.126 0.000 0.786 286 S HN 0.281 nan 8.310 nan 0.000 0.492 287 V N 1.805 121.502 119.914 -0.361 0.000 2.568 287 V HA -0.202 3.919 4.120 0.001 0.000 0.253 287 V C 2.801 178.146 176.094 -1.249 0.000 1.072 287 V CA 2.320 64.234 62.300 -0.643 0.000 1.084 287 V CB -0.730 30.785 31.823 -0.514 0.000 0.676 287 V HN 0.729 nan 8.190 nan 0.000 0.469 288 Q N -0.777 118.454 119.800 -0.947 0.000 2.167 288 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 288 Q C 1.750 177.498 176.000 -0.421 0.000 0.970 288 Q CA 1.868 57.144 55.803 -0.878 0.000 0.855 288 Q CB -0.020 28.484 28.738 -0.390 0.000 0.911 288 Q HN 0.683 nan 8.270 nan 0.000 0.438 289 D N 0.319 120.544 120.400 -0.292 0.000 2.149 289 D HA -0.149 4.491 4.640 0.001 0.000 0.201 289 D C 1.851 178.069 176.300 -0.137 0.000 0.972 289 D CA 1.016 54.929 54.000 -0.144 0.000 0.835 289 D CB -0.141 40.598 40.800 -0.102 0.000 0.966 289 D HN 0.428 nan 8.370 nan 0.000 0.476 290 Q N -0.247 119.415 119.800 -0.229 0.000 2.084 290 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 290 Q C 2.155 178.139 176.000 -0.027 0.000 0.978 290 Q CA 0.888 56.606 55.803 -0.142 0.000 0.844 290 Q CB -0.094 28.543 28.738 -0.168 0.000 0.898 290 Q HN 0.373 nan 8.270 nan 0.000 0.426 291 W N 1.520 122.774 121.300 -0.076 0.000 2.358 291 W HA -0.112 4.548 4.660 0.001 0.000 0.303 291 W C 2.109 178.598 176.519 -0.050 0.000 1.208 291 W CA 0.663 57.959 57.345 -0.081 0.000 1.274 291 W CB -0.839 28.546 29.460 -0.125 0.000 1.138 291 W HN 0.180 nan 8.180 nan 0.000 0.515 292 K N 0.341 120.837 120.400 0.161 0.000 2.009 292 K HA -0.221 4.100 4.320 0.001 0.000 0.210 292 K C 1.946 178.585 176.600 0.065 0.000 1.049 292 K CA 1.798 58.165 56.287 0.134 0.000 0.929 292 K CB -0.091 32.465 32.500 0.094 0.000 0.714 292 K HN -0.203 nan 8.250 nan 0.000 0.440 293 E N 1.056 121.265 120.200 0.016 0.000 2.013 293 E HA -0.203 4.147 4.350 0.001 0.000 0.202 293 E C 2.054 178.529 176.600 -0.208 0.000 1.018 293 E CA 1.338 57.721 56.400 -0.030 0.000 0.834 293 E CB -0.571 29.122 29.700 -0.010 0.000 0.770 293 E HN 0.335 nan 8.360 nan 0.000 0.459 294 L N 1.340 122.459 121.223 -0.174 0.000 2.189 294 L HA -0.231 4.109 4.340 0.001 0.000 0.214 294 L C 2.519 179.090 176.870 -0.498 0.000 1.097 294 L CA 1.535 56.190 54.840 -0.308 0.000 0.764 294 L CB -0.739 41.289 42.059 -0.052 0.000 0.900 294 L HN 0.156 nan 8.230 nan 0.000 0.436 295 S N -1.410 114.142 115.700 -0.246 0.000 2.406 295 S HA -0.202 4.268 4.470 0.001 0.000 0.228 295 S C 0.687 175.227 174.600 -0.099 0.000 1.020 295 S CA 0.606 58.722 58.200 -0.140 0.000 0.965 295 S CB -0.444 62.856 63.200 0.168 0.000 0.798 295 S HN 0.658 nan 8.310 nan 0.000 0.488 296 H N 1.580 120.728 119.070 0.129 0.000 2.819 296 H HA -0.122 4.434 4.556 0.001 0.000 0.323 296 H C 0.956 176.391 175.328 0.179 0.000 1.243 296 H CA 0.687 56.803 56.048 0.113 0.000 1.163 296 H CB -2.012 27.785 29.762 0.059 0.000 1.493 296 H HN 0.866 nan 8.280 nan 0.000 0.434 297 E N -0.412 119.965 120.200 0.294 0.000 2.150 297 E HA -0.103 4.247 4.350 0.001 0.000 0.193 297 E C 0.487 177.137 176.600 0.083 0.000 0.985 297 E CA 1.085 57.635 56.400 0.249 0.000 0.814 297 E CB 0.349 30.184 29.700 0.225 0.000 0.752 297 E HN 0.494 nan 8.360 nan 0.000 0.466 298 D N 0.000 120.454 120.400 0.090 0.000 6.856 298 D HA 0.000 4.640 4.640 0.001 0.000 0.175 298 D CA 0.000 54.025 54.000 0.041 0.000 0.868 298 D CB 0.000 40.827 40.800 0.045 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683