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 2nt7_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 LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR 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 0.000 176.674 176.600 0.124 0.000 1.382 2 E CA 0.000 56.446 56.400 0.076 0.000 0.976 2 E CB 0.000 29.736 29.700 0.061 0.000 0.812 3 M N 2.516 122.196 119.600 0.135 0.000 2.103 3 M HA -0.252 4.229 4.480 0.001 0.000 0.255 3 M C 1.519 178.019 176.300 0.333 0.000 1.074 3 M CA 2.539 57.984 55.300 0.242 0.000 1.090 3 M CB -0.477 32.175 32.600 0.087 0.000 1.325 3 M HN 0.512 nan 8.290 nan 0.000 0.403 4 E N 0.622 120.942 120.200 0.200 0.000 2.110 4 E HA -0.159 4.191 4.350 0.001 0.000 0.193 4 E C 1.927 178.653 176.600 0.211 0.000 0.988 4 E CA 1.477 57.987 56.400 0.183 0.000 0.804 4 E CB 0.072 29.822 29.700 0.083 0.000 0.745 4 E HN 0.649 nan 8.360 nan 0.000 0.458 5 K N 0.159 120.653 120.400 0.157 0.000 2.116 5 K HA -0.131 4.189 4.320 0.001 0.000 0.203 5 K C 2.190 178.861 176.600 0.117 0.000 1.052 5 K CA 1.186 57.545 56.287 0.119 0.000 0.952 5 K CB -0.031 32.515 32.500 0.077 0.000 0.729 5 K HN 0.182 nan 8.250 nan 0.000 0.446 6 E N 0.658 120.946 120.200 0.147 0.000 2.106 6 E HA -0.197 4.154 4.350 0.001 0.000 0.192 6 E C 1.823 178.438 176.600 0.025 0.000 0.984 6 E CA 0.753 57.204 56.400 0.085 0.000 0.806 6 E CB -0.093 29.703 29.700 0.159 0.000 0.750 6 E HN 0.211 nan 8.360 nan 0.000 0.458 7 F N 2.033 122.012 119.950 0.049 0.000 2.069 7 F HA -0.189 4.338 4.527 0.001 0.000 0.298 7 F C 1.970 177.779 175.800 0.014 0.000 1.113 7 F CA 2.147 60.170 58.000 0.039 0.000 1.214 7 F CB -0.094 39.037 39.000 0.218 0.000 0.978 7 F HN 0.033 nan 8.300 nan 0.000 0.474 8 E N -0.499 119.869 120.200 0.279 0.000 2.150 8 E HA -0.283 4.067 4.350 0.001 0.000 0.193 8 E C 2.154 178.730 176.600 -0.040 0.000 0.985 8 E CA 1.123 57.612 56.400 0.148 0.000 0.814 8 E CB -0.389 29.417 29.700 0.175 0.000 0.752 8 E HN 0.597 nan 8.360 nan 0.000 0.466 9 Q N 0.645 120.403 119.800 -0.071 0.000 2.224 9 Q HA -0.146 4.194 4.340 0.001 0.000 0.203 9 Q C 1.981 177.831 176.000 -0.251 0.000 0.970 9 Q CA 0.962 56.690 55.803 -0.125 0.000 0.865 9 Q CB 0.136 28.816 28.738 -0.097 0.000 0.922 9 Q HN 0.337 nan 8.270 nan 0.000 0.445 10 I N -0.028 120.281 120.570 -0.436 0.000 2.585 10 I HA -0.137 4.033 4.170 0.001 0.000 0.254 10 I C 1.562 177.305 176.117 -0.623 0.000 1.129 10 I CA 0.572 61.438 61.300 -0.724 0.000 1.455 10 I CB -0.075 37.063 38.000 -1.435 0.000 1.111 10 I HN 0.111 nan 8.210 nan 0.000 0.433 11 D N 1.493 121.622 120.400 -0.453 0.000 2.117 11 D HA -0.198 4.443 4.640 0.001 0.000 0.197 11 D C 2.154 178.391 176.300 -0.106 0.000 0.987 11 D CA 1.258 55.154 54.000 -0.173 0.000 0.829 11 D CB -0.003 40.731 40.800 -0.110 0.000 0.961 11 D HN 0.328 nan 8.370 nan 0.000 0.460 12 K N 0.120 120.455 120.400 -0.108 0.000 2.063 12 K HA -0.100 4.221 4.320 0.001 0.000 0.208 12 K C 1.613 178.166 176.600 -0.078 0.000 1.048 12 K CA 1.780 58.028 56.287 -0.065 0.000 0.928 12 K CB -0.300 32.167 32.500 -0.054 0.000 0.713 12 K HN 0.115 nan 8.250 nan 0.000 0.442 13 S N -0.168 115.456 115.700 -0.126 0.000 2.597 13 S HA 0.225 4.696 4.470 0.001 0.000 0.224 13 S C 0.935 175.463 174.600 -0.120 0.000 0.955 13 S CA -0.161 57.969 58.200 -0.116 0.000 0.933 13 S CB 0.046 63.166 63.200 -0.133 0.000 0.788 13 S HN 0.581 nan 8.310 nan 0.000 0.488 14 G N 2.233 110.963 108.800 -0.115 0.000 2.357 14 G HA2 -0.246 3.715 3.960 0.001 0.000 0.282 14 G HA3 -0.246 3.715 3.960 0.001 0.000 0.282 14 G C 0.327 175.171 174.900 -0.093 0.000 0.910 14 G CA 0.462 45.523 45.100 -0.065 0.000 1.267 14 G HN 1.256 nan 8.290 nan 0.000 0.476 15 S N -1.958 113.605 115.700 -0.228 0.000 2.741 15 S HA 0.234 4.704 4.470 0.001 0.000 0.247 15 S C 1.204 175.670 174.600 -0.222 0.000 1.050 15 S CA 0.034 58.112 58.200 -0.202 0.000 1.025 15 S CB -0.092 62.970 63.200 -0.230 0.000 0.897 15 S HN 0.542 nan 8.310 nan 0.000 0.508 16 W N 1.887 123.131 121.300 -0.092 0.000 2.358 16 W HA 0.016 4.677 4.660 0.001 0.000 0.303 16 W C 2.666 179.199 176.519 0.023 0.000 1.208 16 W CA 1.056 58.356 57.345 -0.074 0.000 1.274 16 W CB -0.286 29.107 29.460 -0.112 0.000 1.138 16 W HN 0.536 nan 8.180 nan 0.000 0.515 17 A N 0.426 123.387 122.820 0.236 0.000 1.902 17 A HA -0.131 4.190 4.320 0.001 0.000 0.217 17 A C 2.045 179.730 177.584 0.169 0.000 1.181 17 A CA 2.459 54.620 52.037 0.207 0.000 0.623 17 A CB -1.315 17.762 19.000 0.130 0.000 0.818 17 A HN 0.211 nan 8.150 nan 0.000 0.443 18 A N -0.116 122.749 122.820 0.075 0.000 1.873 18 A HA -0.040 4.280 4.320 0.001 0.000 0.215 18 A C 2.044 179.641 177.584 0.021 0.000 1.186 18 A CA 1.578 53.628 52.037 0.022 0.000 0.616 18 A CB -0.483 18.497 19.000 -0.033 0.000 0.823 18 A HN 0.404 nan 8.150 nan 0.000 0.442 19 I N -1.480 119.098 120.570 0.012 0.000 2.179 19 I HA -0.226 3.945 4.170 0.001 0.000 0.242 19 I C 2.429 178.625 176.117 0.132 0.000 1.088 19 I CA 1.666 62.978 61.300 0.019 0.000 1.357 19 I CB -1.504 36.450 38.000 -0.076 0.000 1.051 19 I HN 0.554 nan 8.210 nan 0.000 0.409 20 Y N 2.220 122.594 120.300 0.123 0.000 2.128 20 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 20 Y C 2.715 178.678 175.900 0.105 0.000 1.154 20 Y CA 1.735 59.922 58.100 0.145 0.000 1.149 20 Y CB -0.371 38.186 38.460 0.161 0.000 0.976 20 Y HN 0.181 nan 8.280 nan 0.000 0.505 21 Q N 0.418 120.201 119.800 -0.029 0.000 2.170 21 Q HA -0.181 4.160 4.340 0.001 0.000 0.203 21 Q C 1.784 177.733 176.000 -0.086 0.000 0.976 21 Q CA 1.634 57.376 55.803 -0.102 0.000 0.858 21 Q CB -0.467 28.282 28.738 0.019 0.000 0.907 21 Q HN 0.625 nan 8.270 nan 0.000 0.433 22 D N 0.273 120.642 120.400 -0.051 0.000 2.117 22 D HA -0.112 4.528 4.640 0.001 0.000 0.197 22 D C 2.030 178.322 176.300 -0.013 0.000 0.987 22 D CA 0.740 54.719 54.000 -0.035 0.000 0.829 22 D CB -0.135 40.643 40.800 -0.036 0.000 0.961 22 D HN 0.287 nan 8.370 nan 0.000 0.460 23 I N 0.802 121.337 120.570 -0.059 0.000 2.226 23 I HA -0.238 3.932 4.170 0.001 0.000 0.245 23 I C 2.599 178.666 176.117 -0.083 0.000 1.100 23 I CA 0.963 62.233 61.300 -0.050 0.000 1.374 23 I CB -0.132 37.842 38.000 -0.043 0.000 1.057 23 I HN -0.093 nan 8.210 nan 0.000 0.413 24 R N -0.438 119.943 120.500 -0.197 0.000 2.091 24 R HA -0.218 4.123 4.340 0.001 0.000 0.238 24 R C 2.438 178.712 176.300 -0.042 0.000 1.136 24 R CA 1.370 57.383 56.100 -0.146 0.000 0.959 24 R CB -0.618 29.561 30.300 -0.202 0.000 0.856 24 R HN 0.484 nan 8.270 nan 0.000 0.437 25 H N 1.171 120.184 119.070 -0.095 0.000 2.423 25 H HA -0.063 4.493 4.556 0.001 0.000 0.297 25 H C 0.929 176.223 175.328 -0.057 0.000 1.075 25 H CA 1.433 57.443 56.048 -0.064 0.000 1.342 25 H CB 0.373 30.103 29.762 -0.054 0.000 1.395 25 H HN 0.324 nan 8.280 nan 0.000 0.530 26 E N 0.210 120.479 120.200 0.115 0.000 2.447 26 E HA 0.220 4.571 4.350 0.001 0.000 0.195 26 E C 0.799 177.386 176.600 -0.021 0.000 1.028 26 E CA 0.090 56.529 56.400 0.065 0.000 0.876 26 E CB 0.404 30.152 29.700 0.080 0.000 0.885 26 E HN 0.364 nan 8.360 nan 0.000 0.500 27 A N 1.587 124.389 122.820 -0.029 0.000 2.555 27 A HA 0.068 4.388 4.320 0.001 0.000 0.233 27 A C 0.429 177.951 177.584 -0.103 0.000 1.060 27 A CA -0.060 51.961 52.037 -0.027 0.000 0.759 27 A CB 0.261 19.266 19.000 0.007 0.000 0.995 27 A HN 0.067 nan 8.150 nan 0.000 0.506 28 S N 0.679 116.300 115.700 -0.132 0.000 2.568 28 S HA 0.259 4.729 4.470 0.001 0.000 0.282 28 S C -0.101 174.200 174.600 -0.499 0.000 1.338 28 S CA 0.125 58.074 58.200 -0.419 0.000 1.045 28 S CB 0.573 63.492 63.200 -0.469 0.000 0.873 28 S HN 0.722 nan 8.310 nan 0.000 0.516 29 D N 1.358 121.297 120.400 -0.767 0.000 2.440 29 D HA 0.474 5.115 4.640 0.001 0.000 0.252 29 D C -1.332 174.523 176.300 -0.741 0.000 1.180 29 D CA -0.350 53.338 54.000 -0.520 0.000 0.894 29 D CB 0.121 40.759 40.800 -0.271 0.000 1.111 29 D HN 0.160 nan 8.370 nan 0.000 0.544 30 F N 3.054 122.667 119.950 -0.560 0.000 2.523 30 F HA 0.577 5.105 4.527 0.001 0.000 0.329 30 F C -1.641 174.085 175.800 -0.123 0.000 1.061 30 F CA -2.206 55.492 58.000 -0.502 0.000 0.967 30 F CB 1.096 39.575 39.000 -0.868 0.000 1.218 30 F HN 0.135 nan 8.300 nan 0.000 0.480 31 P HA 0.150 nan 4.420 nan 0.000 0.275 31 P C -0.792 176.682 177.300 0.290 0.000 1.228 31 P CA -0.241 62.983 63.100 0.207 0.000 0.786 31 P CB 1.020 32.800 31.700 0.133 0.000 0.927 32 C N 3.037 122.478 119.300 0.235 0.000 2.814 32 C HA 0.298 4.759 4.460 0.001 0.000 0.242 32 C C 2.035 177.083 174.990 0.098 0.000 1.704 32 C CA -0.291 58.847 59.018 0.200 0.000 1.608 32 C CB -1.389 26.465 27.740 0.190 0.000 2.939 32 C HN 0.667 nan 8.230 nan 0.000 0.512 33 R N 0.693 121.242 120.500 0.081 0.000 2.083 33 R HA -0.097 4.243 4.340 0.001 0.000 0.237 33 R C 2.079 178.367 176.300 -0.021 0.000 1.137 33 R CA 1.559 57.678 56.100 0.030 0.000 0.951 33 R CB -0.326 29.995 30.300 0.035 0.000 0.851 33 R HN 0.472 nan 8.270 nan 0.000 0.434 34 V N 0.767 120.672 119.914 -0.016 0.000 2.332 34 V HA -0.259 3.861 4.120 0.001 0.000 0.248 34 V C 2.307 178.201 176.094 -0.334 0.000 1.055 34 V CA 1.987 64.229 62.300 -0.096 0.000 1.038 34 V CB -0.831 30.999 31.823 0.011 0.000 0.651 34 V HN 0.466 nan 8.190 nan 0.000 0.450 35 A N -0.761 121.878 122.820 -0.301 0.000 2.019 35 A HA -0.173 4.148 4.320 0.001 0.000 0.219 35 A C 2.099 179.496 177.584 -0.311 0.000 1.164 35 A CA 1.439 53.175 52.037 -0.502 0.000 0.644 35 A CB -0.293 18.691 19.000 -0.027 0.000 0.805 35 A HN 0.397 nan 8.150 nan 0.000 0.449 36 K N -0.282 120.024 120.400 -0.157 0.000 2.444 36 K HA 0.264 4.584 4.320 0.001 0.000 0.193 36 K C 0.114 176.656 176.600 -0.096 0.000 1.024 36 K CA -0.082 56.151 56.287 -0.091 0.000 1.077 36 K CB -0.315 32.167 32.500 -0.030 0.000 0.833 36 K HN 0.478 nan 8.250 nan 0.000 0.517 37 L N 2.055 123.194 121.223 -0.141 0.000 2.490 37 L HA 0.003 4.343 4.340 0.001 0.000 0.274 37 L C -1.173 175.643 176.870 -0.090 0.000 1.201 37 L CA -1.158 53.620 54.840 -0.103 0.000 0.869 37 L CB 0.165 42.155 42.059 -0.115 0.000 1.123 37 L HN -0.122 nan 8.230 nan 0.000 0.484 38 P HA -0.228 nan 4.420 nan 0.000 0.216 38 P C 1.142 178.423 177.300 -0.033 0.000 1.154 38 P CA 1.442 64.522 63.100 -0.035 0.000 0.865 38 P CB 0.072 31.760 31.700 -0.020 0.000 0.789 39 K N -1.504 118.875 120.400 -0.035 0.000 2.362 39 K HA -0.050 4.271 4.320 0.001 0.000 0.200 39 K C 1.070 177.658 176.600 -0.020 0.000 1.046 39 K CA 1.263 57.539 56.287 -0.018 0.000 0.952 39 K CB -0.526 31.967 32.500 -0.010 0.000 0.753 39 K HN 0.081 nan 8.250 nan 0.000 0.466 40 N N 1.258 119.914 118.700 -0.072 0.000 2.236 40 N HA -0.000 4.740 4.740 0.001 0.000 0.196 40 N C 0.936 176.424 175.510 -0.037 0.000 1.114 40 N CA 0.213 53.212 53.050 -0.084 0.000 0.859 40 N CB 0.537 38.795 38.487 -0.381 0.000 0.982 40 N HN 0.335 nan 8.380 nan 0.000 0.493 41 K N 1.902 122.284 120.400 -0.029 0.000 2.074 41 K HA -0.158 4.162 4.320 0.001 0.000 0.209 41 K C 1.142 177.753 176.600 0.019 0.000 1.048 41 K CA 1.650 57.932 56.287 -0.008 0.000 0.926 41 K CB 0.073 32.569 32.500 -0.007 0.000 0.713 41 K HN 0.167 nan 8.250 nan 0.000 0.444 42 N N 0.284 119.002 118.700 0.030 0.000 2.521 42 N HA -0.091 4.650 4.740 0.001 0.000 0.188 42 N C 0.655 176.203 175.510 0.063 0.000 1.146 42 N CA 0.575 53.647 53.050 0.036 0.000 0.893 42 N CB 0.025 38.532 38.487 0.033 0.000 0.975 42 N HN 0.220 nan 8.380 nan 0.000 0.451 43 R N -0.741 119.825 120.500 0.109 0.000 2.362 43 R HA 0.229 4.570 4.340 0.001 0.000 0.227 43 R C -0.473 175.923 176.300 0.160 0.000 0.905 43 R CA -0.166 56.037 56.100 0.172 0.000 1.067 43 R CB 0.140 30.623 30.300 0.306 0.000 1.078 43 R HN 0.182 nan 8.270 nan 0.000 0.516 44 N N 0.908 119.675 118.700 0.110 0.000 2.372 44 N HA 0.121 4.861 4.740 0.001 0.000 0.291 44 N C 0.192 175.689 175.510 -0.022 0.000 1.024 44 N CA -0.200 52.898 53.050 0.081 0.000 0.873 44 N CB 2.249 40.796 38.487 0.101 0.000 1.206 44 N HN 0.019 nan 8.380 nan 0.000 0.486 45 R N 1.842 122.285 120.500 -0.095 0.000 2.093 45 R HA 0.033 4.374 4.340 0.001 0.000 0.224 45 R C -0.378 175.614 176.300 -0.514 0.000 1.101 45 R CA 1.206 57.109 56.100 -0.329 0.000 0.979 45 R CB 0.233 30.278 30.300 -0.425 0.000 0.877 45 R HN 0.486 nan 8.270 nan 0.000 0.441 46 Y N -0.278 120.036 120.300 0.024 0.000 2.350 46 Y HA 0.320 4.871 4.550 0.002 0.000 0.338 46 Y C 0.777 176.695 175.900 0.030 0.000 0.961 46 Y CA -1.050 57.066 58.100 0.027 0.000 1.100 46 Y CB 1.577 40.051 38.460 0.024 0.000 1.179 46 Y HN -0.147 nan 8.280 nan 0.000 0.454 47 R N 0.852 121.454 120.500 0.170 0.000 2.105 47 R HA -0.156 4.185 4.340 0.001 0.000 0.239 47 R C -0.216 176.147 176.300 0.105 0.000 1.135 47 R CA 2.033 58.197 56.100 0.107 0.000 0.967 47 R CB 0.129 30.480 30.300 0.085 0.000 0.861 47 R HN 0.726 nan 8.270 nan 0.000 0.442 48 D N -0.019 120.455 120.400 0.125 0.000 2.395 48 D HA 0.114 4.754 4.640 0.001 0.000 0.226 48 D C -0.829 175.513 176.300 0.071 0.000 1.146 48 D CA 0.169 54.221 54.000 0.086 0.000 0.830 48 D CB 0.994 41.836 40.800 0.069 0.000 0.958 48 D HN -0.048 nan 8.370 nan 0.000 0.501 49 V N 0.728 120.700 119.914 0.097 0.000 2.445 49 V HA 0.319 4.440 4.120 0.001 0.000 0.283 49 V C -0.285 175.846 176.094 0.062 0.000 1.014 49 V CA -0.494 61.842 62.300 0.060 0.000 0.852 49 V CB 1.714 33.583 31.823 0.076 0.000 1.021 49 V HN -0.093 nan 8.190 nan 0.000 0.435 50 S N 5.969 121.677 115.700 0.013 0.000 2.599 50 S HA 0.736 5.207 4.470 0.001 0.000 0.287 50 S C -2.927 171.634 174.600 -0.066 0.000 1.105 50 S CA -1.205 57.015 58.200 0.034 0.000 0.899 50 S CB 2.956 66.197 63.200 0.067 0.000 1.100 50 S HN 0.577 nan 8.310 nan 0.000 0.482 51 P HA 0.424 nan 4.420 nan 0.000 0.288 51 P C -1.041 176.261 177.300 0.003 0.000 1.267 51 P CA -0.519 62.528 63.100 -0.088 0.000 0.815 51 P CB 0.326 32.024 31.700 -0.004 0.000 0.989 52 F N 1.344 121.322 119.950 0.047 0.000 2.506 52 F HA 0.023 4.551 4.527 0.001 0.000 0.351 52 F C 1.937 177.728 175.800 -0.014 0.000 1.136 52 F CA 0.285 58.311 58.000 0.043 0.000 1.298 52 F CB -0.373 38.636 39.000 0.015 0.000 1.145 52 F HN 0.311 nan 8.300 nan 0.000 0.593 53 D N 0.303 120.854 120.400 0.253 0.000 2.117 53 D HA -0.216 4.425 4.640 0.001 0.000 0.197 53 D C 2.032 178.390 176.300 0.097 0.000 0.987 53 D CA 2.128 56.219 54.000 0.152 0.000 0.829 53 D CB -0.490 40.393 40.800 0.139 0.000 0.961 53 D HN 0.802 nan 8.370 nan 0.000 0.460 54 H N 0.362 119.461 119.070 0.049 0.000 2.456 54 H HA 0.009 4.565 4.556 0.001 0.000 0.296 54 H C 1.494 176.847 175.328 0.043 0.000 1.079 54 H CA 1.866 57.899 56.048 -0.025 0.000 1.322 54 H CB -0.181 29.455 29.762 -0.210 0.000 1.388 54 H HN 0.061 nan 8.280 nan 0.000 0.538 55 S N 0.335 115.762 115.700 -0.455 0.000 2.629 55 S HA 0.139 4.609 4.470 0.001 0.000 0.236 55 S C 0.743 175.323 174.600 -0.033 0.000 1.010 55 S CA -0.766 57.330 58.200 -0.174 0.000 0.981 55 S CB -0.053 63.048 63.200 -0.165 0.000 0.919 55 S HN 0.635 nan 8.310 nan 0.000 0.514 56 R N 1.202 121.692 120.500 -0.017 0.000 2.643 56 R HA 0.330 4.670 4.340 0.001 0.000 0.270 56 R C -0.339 175.955 176.300 -0.010 0.000 1.061 56 R CA -0.535 55.564 56.100 -0.002 0.000 1.107 56 R CB 0.190 30.520 30.300 0.050 0.000 0.999 56 R HN 0.124 nan 8.270 nan 0.000 0.460 57 I N 2.711 123.248 120.570 -0.055 0.000 2.416 57 I HA 0.121 4.292 4.170 0.001 0.000 0.288 57 I C 0.346 176.422 176.117 -0.067 0.000 1.051 57 I CA -0.218 61.044 61.300 -0.064 0.000 1.375 57 I CB 1.052 38.984 38.000 -0.114 0.000 1.407 57 I HN 0.640 nan 8.210 nan 0.000 0.516 58 K N 6.879 127.275 120.400 -0.007 0.000 2.213 58 K HA 0.516 4.837 4.320 0.001 0.000 0.270 58 K C -0.571 176.050 176.600 0.035 0.000 1.002 58 K CA -0.697 55.606 56.287 0.026 0.000 0.868 58 K CB 1.728 34.278 32.500 0.083 0.000 1.093 58 K HN 0.414 nan 8.250 nan 0.000 0.454 59 L N 3.229 124.440 121.223 -0.019 0.000 2.426 59 L HA 0.118 4.459 4.340 0.001 0.000 0.271 59 L C 0.559 177.505 176.870 0.126 0.000 1.169 59 L CA -0.238 54.577 54.840 -0.042 0.000 0.836 59 L CB 0.209 42.207 42.059 -0.101 0.000 1.112 59 L HN 0.593 nan 8.230 nan 0.000 0.465 60 H N 3.179 122.251 119.070 0.003 0.000 2.799 60 H HA 0.118 4.675 4.556 0.001 0.000 0.225 60 H C -0.395 174.944 175.328 0.018 0.000 1.904 60 H CA -0.449 55.609 56.048 0.018 0.000 1.344 60 H CB -0.017 29.768 29.762 0.040 0.000 1.744 60 H HN 0.468 nan 8.280 nan 0.000 0.542 61 Q N 0.382 120.251 119.800 0.115 0.000 2.309 61 Q HA 0.198 4.539 4.340 0.001 0.000 0.273 61 Q C -0.389 175.638 176.000 0.046 0.000 1.040 61 Q CA -0.797 55.046 55.803 0.068 0.000 0.834 61 Q CB 1.756 30.523 28.738 0.047 0.000 1.345 61 Q HN 0.267 nan 8.270 nan 0.000 0.414 62 E N 1.518 121.741 120.200 0.039 0.000 2.153 62 E HA -0.212 4.138 4.350 0.001 0.000 0.194 62 E C 0.563 177.178 176.600 0.027 0.000 0.988 62 E CA 1.867 58.284 56.400 0.029 0.000 0.811 62 E CB 0.220 29.935 29.700 0.024 0.000 0.746 62 E HN 0.735 nan 8.360 nan 0.000 0.466 63 D N 0.219 120.636 120.400 0.028 0.000 2.127 63 D HA -0.111 4.529 4.640 0.001 0.000 0.206 63 D C 0.300 176.613 176.300 0.022 0.000 0.989 63 D CA 1.039 55.055 54.000 0.027 0.000 0.877 63 D CB 0.176 40.996 40.800 0.033 0.000 1.042 63 D HN -0.078 nan 8.370 nan 0.000 0.455 64 N N -0.512 118.195 118.700 0.012 0.000 2.448 64 N HA 0.116 4.856 4.740 0.001 0.000 0.279 64 N C -1.346 174.152 175.510 -0.021 0.000 1.025 64 N CA -0.400 52.654 53.050 0.007 0.000 0.898 64 N CB 1.521 40.012 38.487 0.007 0.000 1.303 64 N HN 0.101 nan 8.380 nan 0.000 0.495 65 D N 1.862 122.274 120.400 0.019 0.000 2.325 65 D HA -0.028 4.613 4.640 0.001 0.000 0.225 65 D C -0.057 176.243 176.300 0.000 0.000 1.096 65 D CA -0.042 53.963 54.000 0.007 0.000 0.844 65 D CB -0.491 40.338 40.800 0.047 0.000 0.925 65 D HN 0.376 nan 8.370 nan 0.000 0.513 66 Y N 0.971 121.211 120.300 -0.101 0.000 2.304 66 Y HA 0.490 5.040 4.550 0.000 0.000 0.328 66 Y C -0.597 175.229 175.900 -0.123 0.000 1.123 66 Y CA -0.964 57.084 58.100 -0.087 0.000 1.218 66 Y CB 0.614 39.041 38.460 -0.054 0.000 1.207 66 Y HN 0.016 nan 8.280 nan 0.000 0.495 67 I N 6.064 125.951 120.570 -1.138 0.000 2.775 67 I HA 0.244 4.415 4.170 0.001 0.000 0.295 67 I C -1.387 174.122 176.117 -1.013 0.000 1.287 67 I CA -0.846 59.948 61.300 -0.844 0.000 1.029 67 I CB 1.623 39.389 38.000 -0.391 0.000 1.282 67 I HN 0.650 nan 8.210 nan 0.000 0.426 68 N N 6.339 124.676 118.700 -0.606 0.000 2.549 68 N HA 0.469 5.210 4.740 0.001 0.000 0.267 68 N C -1.185 174.213 175.510 -0.187 0.000 1.182 68 N CA 0.310 53.194 53.050 -0.277 0.000 1.019 68 N CB 0.291 38.757 38.487 -0.035 0.000 1.380 68 N HN 0.669 nan 8.380 nan 0.000 0.505 69 A N 1.707 124.410 122.820 -0.196 0.000 2.566 69 A HA 0.600 4.921 4.320 0.001 0.000 0.297 69 A C -0.992 176.535 177.584 -0.094 0.000 1.059 69 A CA -0.662 51.297 52.037 -0.130 0.000 0.691 69 A CB 1.135 20.040 19.000 -0.159 0.000 1.282 69 A HN 0.348 nan 8.150 nan 0.000 0.401 70 S N 1.726 117.394 115.700 -0.053 0.000 2.513 70 S HA 0.633 5.104 4.470 0.001 0.000 0.299 70 S C -0.800 173.808 174.600 0.014 0.000 1.087 70 S CA -0.624 57.567 58.200 -0.015 0.000 1.012 70 S CB 1.621 64.819 63.200 -0.004 0.000 1.044 70 S HN 0.824 nan 8.310 nan 0.000 0.485 71 L N 3.913 125.154 121.223 0.030 0.000 2.261 71 L HA 0.500 4.840 4.340 0.001 0.000 0.289 71 L C -1.475 175.393 176.870 -0.003 0.000 1.059 71 L CA -0.441 54.407 54.840 0.013 0.000 0.816 71 L CB -0.060 42.001 42.059 0.003 0.000 1.191 71 L HN 0.558 nan 8.230 nan 0.000 0.431 72 I N 5.802 126.354 120.570 -0.031 0.000 2.281 72 I HA 0.224 4.394 4.170 0.001 0.000 0.293 72 I C 0.392 176.287 176.117 -0.370 0.000 1.085 72 I CA 0.082 61.266 61.300 -0.193 0.000 1.257 72 I CB 0.720 38.748 38.000 0.047 0.000 1.430 72 I HN 0.470 nan 8.210 nan 0.000 0.489 73 K N 7.210 127.067 120.400 -0.905 0.000 2.347 73 K HA 0.419 4.739 4.320 0.001 0.000 0.262 73 K C -0.775 175.530 176.600 -0.491 0.000 1.052 73 K CA -0.516 55.444 56.287 -0.545 0.000 0.946 73 K CB 0.499 32.785 32.500 -0.358 0.000 1.220 73 K HN 0.326 nan 8.250 nan 0.000 0.450 74 M N 3.996 123.477 119.600 -0.199 0.000 2.319 74 M HA 0.048 4.529 4.480 0.001 0.000 0.343 74 M C 0.988 177.276 176.300 -0.021 0.000 1.364 74 M CA 0.235 55.507 55.300 -0.047 0.000 1.292 74 M CB 0.256 32.890 32.600 0.056 0.000 1.432 74 M HN 0.761 nan 8.290 nan 0.000 0.448 75 E N 2.928 123.136 120.200 0.014 0.000 2.033 75 E HA -0.261 4.090 4.350 0.001 0.000 0.199 75 E C 1.519 178.132 176.600 0.023 0.000 1.011 75 E CA 2.125 58.540 56.400 0.025 0.000 0.815 75 E CB 0.166 29.904 29.700 0.064 0.000 0.755 75 E HN 0.772 nan 8.360 nan 0.000 0.451 76 E N -0.244 119.980 120.200 0.040 0.000 2.077 76 E HA -0.206 4.144 4.350 0.001 0.000 0.193 76 E C 1.878 178.490 176.600 0.021 0.000 0.989 76 E CA 1.151 57.571 56.400 0.033 0.000 0.800 76 E CB -0.211 29.515 29.700 0.044 0.000 0.746 76 E HN 0.349 nan 8.360 nan 0.000 0.452 77 A N 0.183 123.017 122.820 0.024 0.000 2.066 77 A HA -0.112 4.208 4.320 0.001 0.000 0.218 77 A C 0.872 178.448 177.584 -0.013 0.000 1.157 77 A CA 1.052 53.099 52.037 0.015 0.000 0.670 77 A CB -0.172 18.850 19.000 0.038 0.000 0.804 77 A HN 0.454 nan 8.150 nan 0.000 0.453 78 Q N -1.851 117.935 119.800 -0.023 0.000 2.478 78 Q HA -0.197 4.144 4.340 0.001 0.000 0.286 78 Q C -0.070 175.878 176.000 -0.087 0.000 1.299 78 Q CA 1.066 56.841 55.803 -0.047 0.000 0.826 78 Q CB -1.390 27.325 28.738 -0.038 0.000 1.199 78 Q HN 0.789 nan 8.270 nan 0.000 0.451 79 R N -0.234 120.197 120.500 -0.116 0.000 2.651 79 R HA 0.651 4.992 4.340 0.001 0.000 0.278 79 R C -1.379 174.744 176.300 -0.295 0.000 1.010 79 R CA -0.371 55.591 56.100 -0.230 0.000 0.896 79 R CB 1.972 32.105 30.300 -0.278 0.000 1.211 79 R HN 0.049 nan 8.270 nan 0.000 0.456 80 S N 1.754 117.222 115.700 -0.387 0.000 2.566 80 S HA 0.668 5.139 4.470 0.001 0.000 0.298 80 S C -1.733 172.606 174.600 -0.435 0.000 1.083 80 S CA -0.492 57.526 58.200 -0.304 0.000 0.978 80 S CB 1.134 64.230 63.200 -0.174 0.000 1.073 80 S HN 0.441 nan 8.310 nan 0.000 0.491 81 Y N 0.142 120.409 120.300 -0.055 0.000 2.553 81 Y HA 0.600 5.151 4.550 0.001 0.000 0.347 81 Y C -0.426 175.454 175.900 -0.033 0.000 1.019 81 Y CA -1.010 57.081 58.100 -0.015 0.000 1.032 81 Y CB 1.027 39.508 38.460 0.034 0.000 1.284 81 Y HN 0.433 nan 8.280 nan 0.000 0.466 82 I N 3.589 124.241 120.570 0.137 0.000 2.382 82 I HA 0.277 4.448 4.170 0.001 0.000 0.285 82 I C -1.322 174.826 176.117 0.053 0.000 1.007 82 I CA -0.624 60.703 61.300 0.045 0.000 1.142 82 I CB 1.025 39.004 38.000 -0.034 0.000 1.289 82 I HN 0.298 nan 8.210 nan 0.000 0.453 83 L N 6.131 127.378 121.223 0.039 0.000 2.295 83 L HA 0.595 4.936 4.340 0.001 0.000 0.285 83 L C 0.203 177.072 176.870 -0.001 0.000 1.035 83 L CA 0.227 55.081 54.840 0.023 0.000 0.806 83 L CB 1.660 43.725 42.059 0.010 0.000 1.214 83 L HN 0.509 nan 8.230 nan 0.000 0.426 84 T N 1.675 116.239 114.554 0.017 0.000 2.841 84 T HA 0.463 4.813 4.350 0.001 0.000 0.296 84 T C -0.990 173.718 174.700 0.013 0.000 1.166 84 T CA -0.679 61.417 62.100 -0.006 0.000 1.007 84 T CB 1.354 70.210 68.868 -0.021 0.000 1.253 84 T HN 0.658 nan 8.240 nan 0.000 0.511 85 Q N 1.075 120.861 119.800 -0.023 0.000 2.382 85 Q HA 0.578 4.919 4.340 0.001 0.000 0.229 85 Q C 0.526 176.443 176.000 -0.138 0.000 1.006 85 Q CA -0.813 54.981 55.803 -0.015 0.000 0.916 85 Q CB 0.209 28.948 28.738 0.002 0.000 1.235 85 Q HN 0.752 nan 8.270 nan 0.000 0.512 86 G N 1.884 110.619 108.800 -0.108 0.000 2.343 86 G HA2 0.308 4.268 3.960 0.001 0.000 0.254 86 G HA3 0.308 4.268 3.960 0.001 0.000 0.254 86 G C -2.368 172.333 174.900 -0.332 0.000 1.277 86 G CA -1.022 43.899 45.100 -0.299 0.000 0.909 86 G HN 0.467 nan 8.290 nan 0.000 0.502 87 P HA 0.019 nan 4.420 nan 0.000 0.266 87 P C 0.107 177.288 177.300 -0.198 0.000 1.186 87 P CA 0.160 63.015 63.100 -0.409 0.000 0.767 87 P CB 0.636 31.918 31.700 -0.696 0.000 0.820 88 L N 5.158 126.303 121.223 -0.131 0.000 2.400 88 L HA 0.337 4.678 4.340 0.001 0.000 0.264 88 L C -1.246 175.593 176.870 -0.051 0.000 1.061 88 L CA -2.051 52.742 54.840 -0.078 0.000 0.799 88 L CB 0.743 42.766 42.059 -0.061 0.000 1.240 88 L HN 0.265 nan 8.230 nan 0.000 0.461 89 P HA -0.143 nan 4.420 nan 0.000 0.218 89 P C 0.486 177.779 177.300 -0.012 0.000 1.146 89 P CA 1.169 64.265 63.100 -0.006 0.000 0.813 89 P CB 0.034 31.730 31.700 -0.008 0.000 0.778 90 N N -2.112 116.566 118.700 -0.037 0.000 2.236 90 N HA 0.006 4.747 4.740 0.001 0.000 0.196 90 N C 0.682 176.075 175.510 -0.196 0.000 1.114 90 N CA 0.806 53.815 53.050 -0.068 0.000 0.859 90 N CB -0.759 37.714 38.487 -0.023 0.000 0.982 90 N HN 0.142 nan 8.380 nan 0.000 0.493 91 T N -4.182 110.270 114.554 -0.171 0.000 3.084 91 T HA 0.229 4.579 4.350 0.001 0.000 0.270 91 T C 1.467 176.044 174.700 -0.205 0.000 1.008 91 T CA -0.248 61.706 62.100 -0.243 0.000 0.900 91 T CB -0.893 67.977 68.868 0.003 0.000 1.084 91 T HN 0.094 nan 8.240 nan 0.000 0.538 92 C N 1.587 120.796 119.300 -0.152 0.000 2.440 92 C HA 0.179 4.640 4.460 0.001 0.000 0.278 92 C C 3.047 177.870 174.990 -0.278 0.000 1.295 92 C CA 0.881 59.819 59.018 -0.134 0.000 1.738 92 C CB -1.323 26.487 27.740 0.117 0.000 1.987 92 C HN 0.777 nan 8.230 nan 0.000 0.492 93 G N -0.625 108.040 108.800 -0.225 0.000 2.408 93 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 93 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 93 G C 1.141 176.010 174.900 -0.050 0.000 1.150 93 G CA 0.731 45.728 45.100 -0.171 0.000 0.776 93 G HN 0.735 nan 8.290 nan 0.000 0.542 94 H N -1.262 117.774 119.070 -0.055 0.000 2.357 94 H HA -0.016 4.540 4.556 0.000 0.000 0.301 94 H C 2.220 177.458 175.328 -0.150 0.000 1.082 94 H CA 0.935 56.936 56.048 -0.079 0.000 1.342 94 H CB -0.121 29.596 29.762 -0.074 0.000 1.389 94 H HN 0.350 nan 8.280 nan 0.000 0.511 95 F N 0.612 120.417 119.950 -0.242 0.000 2.065 95 F HA -0.278 4.250 4.527 0.000 0.000 0.298 95 F C 1.633 177.127 175.800 -0.510 0.000 1.112 95 F CA 1.571 59.277 58.000 -0.489 0.000 1.212 95 F CB -0.491 38.033 39.000 -0.793 0.000 0.975 95 F HN 0.119 nan 8.300 nan 0.000 0.476 96 W N 0.768 121.963 121.300 -0.175 0.000 2.402 96 W HA -0.073 4.587 4.660 0.000 0.000 0.286 96 W C 2.560 179.007 176.519 -0.121 0.000 1.221 96 W CA 1.097 58.330 57.345 -0.186 0.000 1.257 96 W CB -0.496 28.841 29.460 -0.205 0.000 1.120 96 W HN 0.149 nan 8.180 nan 0.000 0.551 97 E N 0.760 121.000 120.200 0.066 0.000 2.077 97 E HA -0.291 4.060 4.350 0.001 0.000 0.193 97 E C 2.120 178.719 176.600 -0.002 0.000 0.989 97 E CA 1.583 58.024 56.400 0.068 0.000 0.800 97 E CB -0.322 29.403 29.700 0.042 0.000 0.746 97 E HN 0.318 nan 8.360 nan 0.000 0.452 98 M N 0.313 119.820 119.600 -0.156 0.000 2.086 98 M HA -0.160 4.320 4.480 0.001 0.000 0.261 98 M C 2.095 178.263 176.300 -0.221 0.000 1.067 98 M CA 1.395 56.550 55.300 -0.242 0.000 1.116 98 M CB 0.011 32.401 32.600 -0.350 0.000 1.348 98 M HN 0.060 nan 8.290 nan 0.000 0.407 99 V N 0.113 119.860 119.914 -0.278 0.000 2.332 99 V HA -0.322 3.798 4.120 0.001 0.000 0.248 99 V C 2.139 178.241 176.094 0.013 0.000 1.055 99 V CA 2.247 64.448 62.300 -0.165 0.000 1.038 99 V CB -1.129 30.642 31.823 -0.086 0.000 0.651 99 V HN 0.769 nan 8.190 nan 0.000 0.450 100 W N 1.221 122.498 121.300 -0.039 0.000 2.378 100 W HA -0.132 4.530 4.660 0.003 0.000 0.313 100 W C 2.359 178.849 176.519 -0.049 0.000 1.197 100 W CA 1.898 59.240 57.345 -0.006 0.000 1.304 100 W CB -0.210 29.265 29.460 0.024 0.000 1.148 100 W HN 0.352 nan 8.180 nan 0.000 0.494 101 E N -0.175 120.083 120.200 0.095 0.000 2.153 101 E HA -0.236 4.114 4.350 0.001 0.000 0.194 101 E C 1.894 178.411 176.600 -0.137 0.000 0.988 101 E CA 0.976 57.336 56.400 -0.068 0.000 0.811 101 E CB -0.204 29.274 29.700 -0.370 0.000 0.746 101 E HN 0.226 nan 8.360 nan 0.000 0.466 102 Q N 0.229 119.941 119.800 -0.147 0.000 2.360 102 Q HA 0.062 4.402 4.340 0.001 0.000 0.202 102 Q C -0.058 175.870 176.000 -0.120 0.000 0.915 102 Q CA 0.183 55.914 55.803 -0.119 0.000 0.943 102 Q CB 0.401 29.063 28.738 -0.126 0.000 1.064 102 Q HN 0.202 nan 8.270 nan 0.000 0.511 103 K N 0.454 120.746 120.400 -0.179 0.000 3.071 103 K HA -0.111 4.209 4.320 0.001 0.000 0.265 103 K C -0.546 175.983 176.600 -0.119 0.000 1.060 103 K CA 0.325 56.493 56.287 -0.198 0.000 0.767 103 K CB -1.850 30.560 32.500 -0.150 0.000 1.241 103 K HN 0.068 nan 8.250 nan 0.000 0.486 104 S N 0.425 116.062 115.700 -0.105 0.000 2.564 104 S HA 0.136 4.606 4.470 0.001 0.000 0.278 104 S C 1.273 175.829 174.600 -0.073 0.000 1.333 104 S CA -0.694 57.465 58.200 -0.068 0.000 1.048 104 S CB 1.645 64.805 63.200 -0.065 0.000 0.900 104 S HN 0.281 nan 8.310 nan 0.000 0.505 105 R N 1.352 121.785 120.500 -0.113 0.000 2.225 105 R HA 0.180 4.521 4.340 0.001 0.000 0.194 105 R C 0.647 176.934 176.300 -0.021 0.000 0.957 105 R CA 0.392 56.372 56.100 -0.200 0.000 1.042 105 R CB 0.066 29.968 30.300 -0.664 0.000 1.004 105 R HN 0.728 nan 8.270 nan 0.000 0.509 106 G N 0.051 108.885 108.800 0.056 0.000 2.519 106 G HA2 0.529 4.489 3.960 0.001 0.000 0.307 106 G HA3 0.529 4.489 3.960 0.001 0.000 0.307 106 G C -1.649 173.381 174.900 0.216 0.000 1.266 106 G CA -0.331 44.894 45.100 0.209 0.000 0.970 106 G HN -0.038 nan 8.290 nan 0.000 0.481 107 V N 1.069 121.168 119.914 0.309 0.000 2.525 107 V HA 0.418 4.539 4.120 0.001 0.000 0.299 107 V C -0.442 175.781 176.094 0.215 0.000 1.034 107 V CA -0.651 61.826 62.300 0.294 0.000 0.863 107 V CB 1.709 33.828 31.823 0.493 0.000 0.999 107 V HN 0.574 nan 8.190 nan 0.000 0.423 108 V N 6.251 126.212 119.914 0.078 0.000 2.347 108 V HA 0.492 4.613 4.120 0.001 0.000 0.280 108 V C -0.035 175.888 176.094 -0.285 0.000 1.021 108 V CA -0.320 61.936 62.300 -0.074 0.000 0.847 108 V CB 1.497 33.135 31.823 -0.308 0.000 0.990 108 V HN 0.905 nan 8.190 nan 0.000 0.444 109 M N 5.854 125.236 119.600 -0.363 0.000 2.167 109 M HA 0.502 4.983 4.480 0.001 0.000 0.333 109 M C -0.432 175.665 176.300 -0.337 0.000 1.030 109 M CA -0.391 54.518 55.300 -0.652 0.000 0.963 109 M CB 1.195 33.407 32.600 -0.646 0.000 1.589 109 M HN 0.573 nan 8.290 nan 0.000 0.431 110 L N 3.790 124.767 121.223 -0.410 0.000 2.728 110 L HA 0.298 4.639 4.340 0.001 0.000 0.238 110 L C -0.055 176.707 176.870 -0.181 0.000 1.143 110 L CA -0.275 54.391 54.840 -0.290 0.000 0.937 110 L CB -0.604 41.116 42.059 -0.564 0.000 1.225 110 L HN 0.756 nan 8.230 nan 0.000 0.507 111 N N -0.859 117.794 118.700 -0.079 0.000 2.701 111 N HA 0.568 5.309 4.740 0.001 0.000 0.290 111 N C -0.570 175.093 175.510 0.255 0.000 1.338 111 N CA -0.986 52.090 53.050 0.043 0.000 0.799 111 N CB 1.208 39.695 38.487 -0.000 0.000 1.491 111 N HN -0.134 nan 8.380 nan 0.000 0.540 112 R N -0.496 120.149 120.500 0.242 0.000 2.787 112 R HA 0.434 4.775 4.340 0.001 0.000 0.271 112 R C 0.544 176.995 176.300 0.252 0.000 0.993 112 R CA -1.003 55.288 56.100 0.319 0.000 0.993 112 R CB 1.750 32.188 30.300 0.229 0.000 1.155 112 R HN 0.362 nan 8.270 nan 0.000 0.486 113 V N 1.191 121.269 119.914 0.273 0.000 2.332 113 V HA -0.177 3.944 4.120 0.001 0.000 0.248 113 V C 1.043 177.213 176.094 0.125 0.000 1.055 113 V CA 1.678 64.089 62.300 0.186 0.000 1.038 113 V CB -0.207 31.692 31.823 0.127 0.000 0.651 113 V HN 0.625 nan 8.190 nan 0.000 0.450 114 M N 0.053 119.723 119.600 0.116 0.000 2.311 114 M HA 0.455 4.935 4.480 0.001 0.000 0.325 114 M C -1.245 175.113 176.300 0.096 0.000 1.061 114 M CA -0.150 55.203 55.300 0.089 0.000 0.957 114 M CB 1.706 34.345 32.600 0.066 0.000 1.646 114 M HN 0.181 nan 8.290 nan 0.000 0.434 115 E N 3.815 124.069 120.200 0.091 0.000 2.290 115 E HA 0.302 4.653 4.350 0.001 0.000 0.274 115 E C -1.101 175.549 176.600 0.085 0.000 0.889 115 E CA -0.818 55.637 56.400 0.091 0.000 0.760 115 E CB 1.899 31.657 29.700 0.097 0.000 1.206 115 E HN 0.707 nan 8.360 nan 0.000 0.419 116 K N 1.012 121.458 120.400 0.077 0.000 3.077 116 K HA -0.278 4.043 4.320 0.001 0.000 0.264 116 K C 0.658 177.294 176.600 0.060 0.000 1.008 116 K CA 0.666 56.994 56.287 0.068 0.000 0.740 116 K CB -1.529 31.018 32.500 0.079 0.000 1.273 116 K HN 1.090 nan 8.250 nan 0.000 0.477 117 G N -1.014 107.819 108.800 0.055 0.000 2.155 117 G HA2 -0.353 3.607 3.960 0.001 0.000 0.257 117 G HA3 -0.353 3.607 3.960 0.001 0.000 0.257 117 G C -0.010 174.918 174.900 0.046 0.000 0.983 117 G CA 0.593 45.721 45.100 0.045 0.000 0.676 117 G HN 0.430 nan 8.290 nan 0.000 0.528 118 S N -1.003 114.731 115.700 0.057 0.000 2.600 118 S HA 0.732 5.202 4.470 0.001 0.000 0.300 118 S C -0.097 174.538 174.600 0.057 0.000 1.087 118 S CA -0.759 57.474 58.200 0.055 0.000 0.965 118 S CB 1.821 65.062 63.200 0.069 0.000 1.089 118 S HN 0.391 nan 8.310 nan 0.000 0.496 119 L N 2.963 124.211 121.223 0.043 0.000 2.282 119 L HA 0.360 4.701 4.340 0.001 0.000 0.287 119 L C 1.008 177.903 176.870 0.041 0.000 1.075 119 L CA -0.275 54.589 54.840 0.040 0.000 0.839 119 L CB 0.291 42.361 42.059 0.019 0.000 1.219 119 L HN 0.489 nan 8.230 nan 0.000 0.434 120 K N 1.296 121.739 120.400 0.071 0.000 2.404 120 K HA 0.212 4.532 4.320 0.001 0.000 0.194 120 K C -0.100 176.545 176.600 0.075 0.000 1.023 120 K CA 0.188 56.527 56.287 0.086 0.000 1.094 120 K CB 0.274 32.844 32.500 0.117 0.000 0.841 120 K HN 0.542 nan 8.250 nan 0.000 0.523 121 C N 0.007 119.352 119.300 0.074 0.000 3.247 121 C HA 0.615 5.075 4.460 0.001 0.000 0.375 121 C C -0.766 174.274 174.990 0.083 0.000 1.102 121 C CA -1.023 58.044 59.018 0.083 0.000 1.227 121 C CB 0.811 28.666 27.740 0.192 0.000 1.586 121 C HN 0.465 nan 8.230 nan 0.000 0.544 122 A N 3.153 126.010 122.820 0.061 0.000 2.346 122 A HA 0.546 4.866 4.320 0.001 0.000 0.252 122 A C 0.072 177.707 177.584 0.085 0.000 1.089 122 A CA 0.070 52.140 52.037 0.054 0.000 0.797 122 A CB 0.250 19.272 19.000 0.037 0.000 1.047 122 A HN 1.002 nan 8.150 nan 0.000 0.494 123 Q N 0.924 120.693 119.800 -0.051 0.000 2.664 123 Q HA 0.257 4.598 4.340 0.001 0.000 0.223 123 Q C -0.236 175.673 176.000 -0.153 0.000 1.298 123 Q CA 0.252 55.872 55.803 -0.305 0.000 0.965 123 Q CB -0.563 27.963 28.738 -0.353 0.000 1.510 123 Q HN 0.702 nan 8.270 nan 0.000 0.567 124 Y N 1.099 121.417 120.300 0.030 0.000 2.490 124 Y HA 0.312 4.862 4.550 0.001 0.000 0.281 124 Y C -0.598 175.666 175.900 0.607 0.000 1.174 124 Y CA -1.114 57.160 58.100 0.291 0.000 1.295 124 Y CB -0.351 38.159 38.460 0.084 0.000 1.062 124 Y HN 0.392 nan 8.280 nan 0.000 0.522 125 W N 0.542 121.782 121.300 -0.099 0.000 2.936 125 W HA 0.742 5.403 4.660 0.001 0.000 0.338 125 W C -3.172 173.292 176.519 -0.091 0.000 1.121 125 W CA -3.253 54.054 57.345 -0.063 0.000 1.209 125 W CB 0.896 30.170 29.460 -0.309 0.000 1.420 125 W HN -0.317 nan 8.180 nan 0.000 0.516 126 P HA 0.026 nan 4.420 nan 0.000 0.271 126 P C -0.224 177.006 177.300 -0.117 0.000 1.220 126 P CA 0.462 63.479 63.100 -0.140 0.000 0.768 126 P CB 1.655 33.316 31.700 -0.066 0.000 0.848 127 Q N 1.482 121.163 119.800 -0.199 0.000 2.424 127 Q HA 0.057 4.397 4.340 0.001 0.000 0.204 127 Q C 0.158 176.148 176.000 -0.016 0.000 0.933 127 Q CA 0.829 56.577 55.803 -0.092 0.000 0.929 127 Q CB 0.234 28.877 28.738 -0.157 0.000 1.037 127 Q HN 0.503 nan 8.270 nan 0.000 0.511 128 K N -0.231 120.147 120.400 -0.038 0.000 2.443 128 K HA 0.195 4.515 4.320 0.001 0.000 0.252 128 K C -0.369 176.217 176.600 -0.024 0.000 0.933 128 K CA -0.406 55.867 56.287 -0.024 0.000 0.792 128 K CB 1.863 34.340 32.500 -0.037 0.000 1.185 128 K HN -0.180 nan 8.250 nan 0.000 0.425 129 E N 1.487 121.680 120.200 -0.012 0.000 2.086 129 E HA -0.257 4.094 4.350 0.001 0.000 0.200 129 E C 0.837 177.420 176.600 -0.029 0.000 1.012 129 E CA 1.904 58.294 56.400 -0.016 0.000 0.812 129 E CB 0.058 29.752 29.700 -0.010 0.000 0.743 129 E HN 0.527 nan 8.360 nan 0.000 0.453 130 E N 0.384 120.565 120.200 -0.031 0.000 2.338 130 E HA -0.064 4.286 4.350 0.001 0.000 0.197 130 E C 0.115 176.685 176.600 -0.050 0.000 1.007 130 E CA 0.845 57.222 56.400 -0.037 0.000 0.849 130 E CB 0.027 29.707 29.700 -0.033 0.000 0.774 130 E HN 0.057 nan 8.360 nan 0.000 0.506 131 K N 2.373 122.738 120.400 -0.059 0.000 2.499 131 K HA 0.080 4.400 4.320 0.001 0.000 0.215 131 K C -0.340 176.203 176.600 -0.095 0.000 1.041 131 K CA -0.388 55.853 56.287 -0.078 0.000 1.031 131 K CB 0.697 33.148 32.500 -0.082 0.000 1.479 131 K HN 0.133 nan 8.250 nan 0.000 0.518 132 E N 3.323 123.463 120.200 -0.099 0.000 2.392 132 E HA 0.137 4.487 4.350 0.001 0.000 0.256 132 E C -0.445 176.048 176.600 -0.179 0.000 1.145 132 E CA -0.064 56.264 56.400 -0.121 0.000 0.929 132 E CB 0.934 30.569 29.700 -0.108 0.000 0.998 132 E HN 0.270 nan 8.360 nan 0.000 0.442 133 M N 1.413 120.866 119.600 -0.244 0.000 2.436 133 M HA 0.468 4.949 4.480 0.001 0.000 0.331 133 M C -0.430 175.528 176.300 -0.570 0.000 1.135 133 M CA -0.650 54.395 55.300 -0.425 0.000 0.987 133 M CB 1.772 34.069 32.600 -0.505 0.000 1.687 133 M HN 0.395 nan 8.290 nan 0.000 0.445 134 I N 2.647 122.853 120.570 -0.605 0.000 2.418 134 I HA 0.339 4.510 4.170 0.001 0.000 0.287 134 I C -1.334 174.447 176.117 -0.560 0.000 1.008 134 I CA -0.467 60.548 61.300 -0.475 0.000 1.104 134 I CB 1.448 39.307 38.000 -0.235 0.000 1.264 134 I HN 0.554 nan 8.210 nan 0.000 0.438 135 F N 5.279 125.217 119.950 -0.019 0.000 2.351 135 F HA 0.305 4.832 4.527 0.000 0.000 0.362 135 F C 1.511 177.309 175.800 -0.002 0.000 1.131 135 F CA -0.512 57.496 58.000 0.012 0.000 1.187 135 F CB 0.266 39.308 39.000 0.069 0.000 1.434 135 F HN 0.502 nan 8.300 nan 0.000 0.553 136 E N 1.144 121.391 120.200 0.078 0.000 2.118 136 E HA -0.242 4.109 4.350 0.001 0.000 0.195 136 E C 1.650 178.292 176.600 0.071 0.000 0.992 136 E CA 1.623 58.050 56.400 0.046 0.000 0.804 136 E CB -0.032 29.677 29.700 0.014 0.000 0.741 136 E HN 0.673 nan 8.360 nan 0.000 0.458 137 D N 0.301 120.760 120.400 0.099 0.000 2.178 137 D HA -0.132 4.508 4.640 0.001 0.000 0.202 137 D C 1.730 178.095 176.300 0.107 0.000 0.974 137 D CA 1.746 55.804 54.000 0.096 0.000 0.841 137 D CB -0.432 40.425 40.800 0.095 0.000 0.953 137 D HN 0.233 nan 8.370 nan 0.000 0.478 138 T N -4.046 110.584 114.554 0.128 0.000 3.085 138 T HA 0.142 4.493 4.350 0.001 0.000 0.264 138 T C 0.437 175.169 174.700 0.053 0.000 1.019 138 T CA -0.162 61.998 62.100 0.100 0.000 0.910 138 T CB -0.497 68.441 68.868 0.118 0.000 1.059 138 T HN 0.035 nan 8.240 nan 0.000 0.542 139 N N 0.822 119.557 118.700 0.059 0.000 2.696 139 N HA -0.114 4.626 4.740 0.001 0.000 0.256 139 N C -1.400 174.091 175.510 -0.031 0.000 1.031 139 N CA 0.254 53.307 53.050 0.006 0.000 0.730 139 N CB -1.448 37.023 38.487 -0.027 0.000 0.894 139 N HN 0.376 nan 8.380 nan 0.000 0.544 140 L N 0.185 121.440 121.223 0.054 0.000 2.370 140 L HA 0.567 4.908 4.340 0.001 0.000 0.266 140 L C 0.292 177.206 176.870 0.074 0.000 1.002 140 L CA -0.592 54.270 54.840 0.037 0.000 0.818 140 L CB 1.803 43.942 42.059 0.134 0.000 1.325 140 L HN 0.210 nan 8.230 nan 0.000 0.418 141 K N 2.026 122.414 120.400 -0.021 0.000 2.324 141 K HA 0.748 5.068 4.320 0.001 0.000 0.253 141 K C -1.811 174.740 176.600 -0.081 0.000 0.932 141 K CA -0.652 55.589 56.287 -0.076 0.000 0.799 141 K CB 2.002 34.448 32.500 -0.090 0.000 1.154 141 K HN 0.436 nan 8.250 nan 0.000 0.425 142 L N 2.717 123.861 121.223 -0.132 0.000 2.409 142 L HA 0.518 4.859 4.340 0.001 0.000 0.272 142 L C -1.483 175.305 176.870 -0.137 0.000 0.980 142 L CA 0.129 54.867 54.840 -0.170 0.000 0.826 142 L CB 2.272 44.186 42.059 -0.242 0.000 1.268 142 L HN 0.662 nan 8.230 nan 0.000 0.407 143 T N 5.174 119.666 114.554 -0.103 0.000 2.861 143 T HA 0.471 4.822 4.350 0.001 0.000 0.287 143 T C -1.035 173.643 174.700 -0.037 0.000 1.003 143 T CA -0.404 61.656 62.100 -0.066 0.000 0.977 143 T CB 1.545 70.382 68.868 -0.051 0.000 0.996 143 T HN 0.540 nan 8.240 nan 0.000 0.448 144 L N 4.615 125.830 121.223 -0.013 0.000 2.319 144 L HA 0.350 4.691 4.340 0.001 0.000 0.280 144 L C 0.485 177.358 176.870 0.005 0.000 1.099 144 L CA 0.055 54.906 54.840 0.018 0.000 0.828 144 L CB -0.081 42.007 42.059 0.048 0.000 1.150 144 L HN 0.605 nan 8.230 nan 0.000 0.442 145 I N 2.402 122.975 120.570 0.005 0.000 2.927 145 I HA 0.197 4.368 4.170 0.001 0.000 0.268 145 I C 0.716 176.835 176.117 0.004 0.000 1.153 145 I CA 1.000 62.301 61.300 0.001 0.000 1.459 145 I CB -0.770 37.230 38.000 0.000 0.000 1.149 145 I HN 0.801 nan 8.210 nan 0.000 0.443 146 S N 0.831 116.535 115.700 0.007 0.000 2.645 146 S HA 0.507 4.978 4.470 0.001 0.000 0.268 146 S C -1.199 173.405 174.600 0.006 0.000 1.110 146 S CA -0.901 57.303 58.200 0.006 0.000 0.823 146 S CB 2.144 65.344 63.200 0.000 0.000 1.091 146 S HN 0.297 nan 8.310 nan 0.000 0.466 147 E N 0.142 120.345 120.200 0.004 0.000 2.352 147 E HA 0.568 4.918 4.350 0.001 0.000 0.280 147 E C -2.226 174.363 176.600 -0.017 0.000 0.930 147 E CA -0.732 55.668 56.400 -0.000 0.000 0.765 147 E CB 1.865 31.585 29.700 0.032 0.000 1.219 147 E HN 0.457 nan 8.360 nan 0.000 0.434 148 D N 3.347 123.724 120.400 -0.038 0.000 2.461 148 D HA 0.325 4.966 4.640 0.001 0.000 0.240 148 D C -0.868 175.362 176.300 -0.117 0.000 1.094 148 D CA -0.460 53.504 54.000 -0.060 0.000 0.868 148 D CB 0.719 41.491 40.800 -0.047 0.000 1.062 148 D HN 0.482 nan 8.370 nan 0.000 0.530 149 I N 4.099 124.601 120.570 -0.112 0.000 2.352 149 I HA 0.210 4.381 4.170 0.001 0.000 0.290 149 I C 0.840 176.820 176.117 -0.228 0.000 1.036 149 I CA -0.498 60.708 61.300 -0.158 0.000 1.336 149 I CB 0.655 38.603 38.000 -0.087 0.000 1.407 149 I HN 0.059 nan 8.210 nan 0.000 0.497 150 K N 3.217 123.380 120.400 -0.396 0.000 2.354 150 K HA 0.372 4.692 4.320 0.001 0.000 0.238 150 K C 1.116 177.561 176.600 -0.259 0.000 1.068 150 K CA -0.479 55.553 56.287 -0.424 0.000 0.925 150 K CB 1.190 33.133 32.500 -0.928 0.000 1.286 150 K HN 0.580 nan 8.250 nan 0.000 0.500 151 S N -0.292 115.348 115.700 -0.099 0.000 2.382 151 S HA -0.185 4.286 4.470 0.001 0.000 0.228 151 S C 1.557 176.222 174.600 0.108 0.000 1.027 151 S CA 1.604 59.836 58.200 0.053 0.000 0.991 151 S CB -0.453 62.852 63.200 0.175 0.000 0.823 151 S HN 0.666 nan 8.310 nan 0.000 0.469 152 Y N -0.028 120.225 120.300 -0.078 0.000 2.563 152 Y HA 0.587 5.137 4.550 0.001 0.000 0.250 152 Y C -0.042 175.772 175.900 -0.143 0.000 1.126 152 Y CA -2.015 56.025 58.100 -0.100 0.000 1.231 152 Y CB -0.419 37.974 38.460 -0.111 0.000 1.288 152 Y HN 0.415 nan 8.280 nan 0.000 0.537 153 Y N -1.876 118.060 120.300 -0.606 0.000 2.609 153 Y HA 0.834 5.384 4.550 0.001 0.000 0.336 153 Y C -1.357 174.406 175.900 -0.228 0.000 1.129 153 Y CA -1.815 55.998 58.100 -0.478 0.000 1.040 153 Y CB 1.320 39.441 38.460 -0.565 0.000 1.310 153 Y HN -0.112 nan 8.280 nan 0.000 0.460 154 T N 2.350 116.873 114.554 -0.052 0.000 2.893 154 T HA 0.621 4.972 4.350 0.001 0.000 0.293 154 T C -1.463 173.282 174.700 0.075 0.000 1.027 154 T CA -0.728 61.326 62.100 -0.077 0.000 0.988 154 T CB 1.811 70.654 68.868 -0.041 0.000 1.043 154 T HN 0.617 nan 8.240 nan 0.000 0.461 155 V N 3.893 123.803 119.914 -0.007 0.000 2.409 155 V HA 0.555 4.676 4.120 0.001 0.000 0.291 155 V C -0.060 175.966 176.094 -0.114 0.000 1.020 155 V CA -0.842 61.395 62.300 -0.105 0.000 0.848 155 V CB 1.456 33.229 31.823 -0.083 0.000 0.990 155 V HN 0.705 nan 8.190 nan 0.000 0.430 156 R N 3.234 123.651 120.500 -0.138 0.000 2.637 156 R HA 0.564 4.904 4.340 0.001 0.000 0.291 156 R C -0.783 175.467 176.300 -0.084 0.000 0.963 156 R CA -0.740 55.323 56.100 -0.061 0.000 0.901 156 R CB 2.455 32.754 30.300 -0.002 0.000 1.160 156 R HN 0.693 nan 8.270 nan 0.000 0.457 157 Q N 2.846 122.620 119.800 -0.044 0.000 2.314 157 Q HA 0.331 4.671 4.340 0.001 0.000 0.259 157 Q C -1.361 174.635 176.000 -0.008 0.000 0.951 157 Q CA -0.707 55.077 55.803 -0.032 0.000 0.909 157 Q CB 0.968 29.694 28.738 -0.021 0.000 1.236 157 Q HN 0.242 nan 8.270 nan 0.000 0.444 158 L N 2.843 124.067 121.223 0.001 0.000 2.341 158 L HA 0.479 4.820 4.340 0.001 0.000 0.267 158 L C -0.583 176.283 176.870 -0.005 0.000 1.009 158 L CA -0.455 54.380 54.840 -0.008 0.000 0.819 158 L CB 1.881 43.929 42.059 -0.019 0.000 1.323 158 L HN 0.686 nan 8.230 nan 0.000 0.425 159 E N 2.232 122.418 120.200 -0.023 0.000 2.155 159 E HA 0.466 4.817 4.350 0.001 0.000 0.264 159 E C -1.630 174.961 176.600 -0.016 0.000 0.886 159 E CA -0.470 55.931 56.400 0.002 0.000 0.752 159 E CB 1.437 31.140 29.700 0.005 0.000 1.133 159 E HN 0.581 nan 8.360 nan 0.000 0.414 160 L N 4.372 125.626 121.223 0.051 0.000 2.282 160 L HA 0.487 4.827 4.340 0.001 0.000 0.288 160 L C -0.805 176.165 176.870 0.167 0.000 1.033 160 L CA -0.450 54.436 54.840 0.077 0.000 0.807 160 L CB 1.252 43.432 42.059 0.202 0.000 1.209 160 L HN 0.709 nan 8.230 nan 0.000 0.423 161 E N 4.373 124.582 120.200 0.015 0.000 2.210 161 E HA 0.160 4.510 4.350 0.001 0.000 0.266 161 E C -1.018 175.399 176.600 -0.305 0.000 0.883 161 E CA -0.781 55.579 56.400 -0.067 0.000 0.761 161 E CB 1.431 31.105 29.700 -0.044 0.000 1.156 161 E HN 0.505 nan 8.360 nan 0.000 0.412 162 N N 5.544 123.897 118.700 -0.577 0.000 2.482 162 N HA 0.021 4.762 4.740 0.001 0.000 0.242 162 N C 0.710 176.032 175.510 -0.313 0.000 1.100 162 N CA -0.122 52.495 53.050 -0.722 0.000 0.946 162 N CB 0.577 38.421 38.487 -1.071 0.000 1.227 162 N HN 0.569 nan 8.380 nan 0.000 0.508 163 L N 2.930 124.023 121.223 -0.215 0.000 2.189 163 L HA -0.144 4.197 4.340 0.001 0.000 0.214 163 L C 2.127 178.938 176.870 -0.097 0.000 1.097 163 L CA 1.483 56.251 54.840 -0.121 0.000 0.764 163 L CB -0.973 41.032 42.059 -0.089 0.000 0.900 163 L HN 0.495 nan 8.230 nan 0.000 0.436 164 T N -1.734 112.748 114.554 -0.119 0.000 2.777 164 T HA -0.116 4.235 4.350 0.001 0.000 0.266 164 T C 1.650 176.321 174.700 -0.048 0.000 1.040 164 T CA 1.788 63.844 62.100 -0.073 0.000 1.141 164 T CB -0.171 68.654 68.868 -0.072 0.000 0.868 164 T HN 0.570 nan 8.240 nan 0.000 0.444 165 T N -1.611 112.908 114.554 -0.059 0.000 3.001 165 T HA 0.198 4.548 4.350 0.001 0.000 0.251 165 T C 0.920 175.624 174.700 0.006 0.000 1.040 165 T CA -0.024 62.075 62.100 -0.002 0.000 0.985 165 T CB 0.139 69.037 68.868 0.051 0.000 1.011 165 T HN 0.239 nan 8.240 nan 0.000 0.509 166 Q N 0.022 119.805 119.800 -0.027 0.000 2.374 166 Q HA -0.173 4.168 4.340 0.001 0.000 0.218 166 Q C -0.054 175.969 176.000 0.038 0.000 0.691 166 Q CA 0.991 56.790 55.803 -0.007 0.000 1.340 166 Q CB -1.465 27.276 28.738 0.005 0.000 1.498 166 Q HN 0.851 nan 8.270 nan 0.000 0.739 167 E N 1.255 121.506 120.200 0.084 0.000 2.366 167 E HA 0.284 4.634 4.350 0.001 0.000 0.266 167 E C -0.004 176.761 176.600 0.275 0.000 1.051 167 E CA 0.710 57.237 56.400 0.212 0.000 0.884 167 E CB 0.757 30.682 29.700 0.375 0.000 1.006 167 E HN 0.228 nan 8.360 nan 0.000 0.417 168 T N 1.634 116.349 114.554 0.268 0.000 2.900 168 T HA 0.681 5.031 4.350 0.001 0.000 0.295 168 T C -0.461 174.377 174.700 0.231 0.000 1.044 168 T CA -1.002 61.251 62.100 0.255 0.000 0.995 168 T CB 1.548 70.491 68.868 0.124 0.000 1.072 168 T HN 0.478 nan 8.240 nan 0.000 0.473 169 R N 0.560 121.200 120.500 0.232 0.000 2.725 169 R HA 0.492 4.832 4.340 0.001 0.000 0.277 169 R C -1.068 175.283 176.300 0.085 0.000 0.987 169 R CA -0.906 55.259 56.100 0.107 0.000 0.901 169 R CB 2.430 32.737 30.300 0.012 0.000 1.207 169 R HN 0.831 nan 8.270 nan 0.000 0.463 170 E N 3.235 123.460 120.200 0.041 0.000 2.200 170 E HA 0.230 4.580 4.350 0.001 0.000 0.283 170 E C -0.674 175.944 176.600 0.030 0.000 1.015 170 E CA -0.483 55.936 56.400 0.032 0.000 0.819 170 E CB 0.760 30.471 29.700 0.019 0.000 1.081 170 E HN 0.280 nan 8.360 nan 0.000 0.397 171 I N 5.154 125.759 120.570 0.059 0.000 2.406 171 I HA 0.240 4.411 4.170 0.001 0.000 0.290 171 I C -0.543 175.622 176.117 0.079 0.000 0.999 171 I CA -0.963 60.400 61.300 0.106 0.000 1.124 171 I CB 1.107 39.247 38.000 0.233 0.000 1.289 171 I HN 0.528 nan 8.210 nan 0.000 0.441 172 L N 6.082 127.342 121.223 0.061 0.000 2.289 172 L HA 0.344 4.685 4.340 0.001 0.000 0.285 172 L C 0.251 177.068 176.870 -0.088 0.000 1.049 172 L CA -0.097 54.691 54.840 -0.086 0.000 0.804 172 L CB 0.272 42.283 42.059 -0.079 0.000 1.195 172 L HN 0.437 nan 8.230 nan 0.000 0.428 173 H N 4.198 123.050 119.070 -0.364 0.000 2.551 173 H HA 0.341 4.898 4.556 0.001 0.000 0.321 173 H C -1.385 173.678 175.328 -0.442 0.000 1.028 173 H CA -0.567 55.330 56.048 -0.251 0.000 1.215 173 H CB 0.716 30.354 29.762 -0.208 0.000 1.414 173 H HN 0.372 nan 8.280 nan 0.000 0.480 174 F N 4.555 124.396 119.950 -0.182 0.000 2.332 174 F HA 0.135 4.663 4.527 0.001 0.000 0.368 174 F C 0.321 176.149 175.800 0.048 0.000 1.110 174 F CA -0.659 57.333 58.000 -0.013 0.000 1.087 174 F CB 0.569 39.506 39.000 -0.106 0.000 1.235 174 F HN 0.566 nan 8.300 nan 0.000 0.470 175 H N 4.012 123.134 119.070 0.088 0.000 2.673 175 H HA 0.208 4.765 4.556 0.001 0.000 0.293 175 H C -1.515 173.857 175.328 0.072 0.000 1.065 175 H CA -1.320 54.703 56.048 -0.042 0.000 1.236 175 H CB 0.139 29.795 29.762 -0.177 0.000 1.389 175 H HN 0.508 nan 8.280 nan 0.000 0.481 176 Y N 4.406 124.708 120.300 0.003 0.000 2.452 176 Y HA 0.121 4.672 4.550 0.001 0.000 0.348 176 Y C 1.229 177.091 175.900 -0.062 0.000 0.985 176 Y CA 0.076 57.990 58.100 -0.310 0.000 1.214 176 Y CB 0.740 38.799 38.460 -0.669 0.000 1.136 176 Y HN 0.670 nan 8.280 nan 0.000 0.523 177 T N -1.480 113.073 114.554 -0.001 0.000 3.086 177 T HA 0.014 4.364 4.350 0.001 0.000 0.250 177 T C 0.855 175.667 174.700 0.186 0.000 1.074 177 T CA 0.618 62.718 62.100 0.001 0.000 0.988 177 T CB -0.312 68.428 68.868 -0.214 0.000 0.988 177 T HN 0.617 nan 8.240 nan 0.000 0.530 178 T N -2.588 112.190 114.554 0.373 0.000 3.296 178 T HA 0.252 4.602 4.350 0.001 0.000 0.285 178 T C -0.544 174.410 174.700 0.423 0.000 1.014 178 T CA -0.788 61.518 62.100 0.343 0.000 0.920 178 T CB -0.324 68.701 68.868 0.263 0.000 1.143 178 T HN 0.376 nan 8.240 nan 0.000 0.522 179 W N 4.003 125.411 121.300 0.180 0.000 2.288 179 W HA 0.511 5.172 4.660 0.002 0.000 0.325 179 W C -3.147 173.331 176.519 -0.069 0.000 1.019 179 W CA -3.487 53.807 57.345 -0.085 0.000 1.403 179 W CB 0.952 30.164 29.460 -0.414 0.000 1.226 179 W HN 0.067 nan 8.180 nan 0.000 0.391 180 P HA -0.034 nan 4.420 nan 0.000 0.268 180 P C 0.008 177.374 177.300 0.110 0.000 1.205 180 P CA 0.491 63.698 63.100 0.178 0.000 0.771 180 P CB 0.728 32.512 31.700 0.140 0.000 0.858 181 D N 3.063 123.485 120.400 0.037 0.000 2.455 181 D HA -0.078 4.562 4.640 0.001 0.000 0.241 181 D C 0.112 176.454 176.300 0.070 0.000 1.138 181 D CA -0.092 53.858 54.000 -0.084 0.000 0.877 181 D CB -0.013 40.772 40.800 -0.025 0.000 1.187 181 D HN 0.365 nan 8.370 nan 0.000 0.451 182 F N -0.300 119.608 119.950 -0.069 0.000 2.914 182 F HA -0.192 4.335 4.527 0.001 0.000 0.304 182 F C 1.225 177.012 175.800 -0.021 0.000 0.712 182 F CA 1.167 59.134 58.000 -0.055 0.000 1.211 182 F CB -1.524 37.447 39.000 -0.049 0.000 1.515 182 F HN 0.676 nan 8.300 nan 0.000 0.350 183 G N -0.692 108.197 108.800 0.148 0.000 3.075 183 G HA2 0.772 4.733 3.960 0.001 0.000 0.253 183 G HA3 0.772 4.733 3.960 0.001 0.000 0.253 183 G C -0.621 174.383 174.900 0.174 0.000 1.353 183 G CA -0.062 45.117 45.100 0.132 0.000 1.051 183 G HN 0.713 nan 8.290 nan 0.000 0.553 184 V N -3.402 116.458 119.914 -0.091 0.000 3.102 184 V HA 0.758 4.878 4.120 0.001 0.000 0.312 184 V C -2.843 172.641 176.094 -1.016 0.000 1.135 184 V CA -2.449 59.496 62.300 -0.592 0.000 1.022 184 V CB 1.602 33.053 31.823 -0.621 0.000 1.056 184 V HN 0.537 nan 8.190 nan 0.000 0.436 185 P HA 0.210 nan 4.420 nan 0.000 0.271 185 P C 0.712 177.666 177.300 -0.577 0.000 1.233 185 P CA 0.027 62.408 63.100 -1.197 0.000 0.789 185 P CB 0.488 31.446 31.700 -1.236 0.000 0.951 186 E N -0.187 119.844 120.200 -0.281 0.000 2.130 186 E HA -0.114 4.237 4.350 0.001 0.000 0.196 186 E C 0.391 176.929 176.600 -0.103 0.000 0.998 186 E CA 1.337 57.637 56.400 -0.168 0.000 0.806 186 E CB 0.007 29.610 29.700 -0.160 0.000 0.738 186 E HN 0.587 nan 8.360 nan 0.000 0.459 187 S N -2.545 113.124 115.700 -0.051 0.000 2.595 187 S HA 0.195 4.666 4.470 0.001 0.000 0.270 187 S C -2.703 171.994 174.600 0.161 0.000 1.145 187 S CA -1.249 56.986 58.200 0.058 0.000 0.825 187 S CB 1.747 64.918 63.200 -0.048 0.000 1.107 187 S HN -0.318 nan 8.310 nan 0.000 0.461 188 P HA -0.015 nan 4.420 nan 0.000 0.216 188 P C 1.679 178.866 177.300 -0.189 0.000 1.150 188 P CA 2.286 65.281 63.100 -0.175 0.000 0.837 188 P CB -0.197 31.284 31.700 -0.365 0.000 0.786 189 A N 0.193 122.890 122.820 -0.205 0.000 1.865 189 A HA -0.239 4.082 4.320 0.001 0.000 0.217 189 A C 2.408 179.917 177.584 -0.125 0.000 1.191 189 A CA 2.736 54.625 52.037 -0.247 0.000 0.623 189 A CB -1.729 17.257 19.000 -0.024 0.000 0.826 189 A HN 0.344 nan 8.150 nan 0.000 0.444 190 S N -1.145 114.511 115.700 -0.075 0.000 2.382 190 S HA -0.182 4.288 4.470 0.001 0.000 0.228 190 S C 1.841 176.581 174.600 0.234 0.000 1.027 190 S CA 1.493 59.657 58.200 -0.060 0.000 0.991 190 S CB -0.763 62.189 63.200 -0.413 0.000 0.823 190 S HN 0.590 nan 8.310 nan 0.000 0.469 191 F N 2.421 122.432 119.950 0.101 0.000 2.113 191 F HA 0.149 4.677 4.527 0.001 0.000 0.297 191 F C 1.957 177.841 175.800 0.139 0.000 1.103 191 F CA 1.126 59.246 58.000 0.201 0.000 1.248 191 F CB -0.376 38.699 39.000 0.124 0.000 0.999 191 F HN 0.119 nan 8.300 nan 0.000 0.475 192 L N 0.355 121.500 121.223 -0.131 0.000 2.083 192 L HA -0.235 4.105 4.340 0.001 0.000 0.209 192 L C 2.249 178.939 176.870 -0.299 0.000 1.083 192 L CA 1.633 56.200 54.840 -0.454 0.000 0.752 192 L CB -0.960 40.335 42.059 -1.275 0.000 0.899 192 L HN 0.260 nan 8.230 nan 0.000 0.433 193 N N 0.332 118.950 118.700 -0.137 0.000 2.104 193 N HA -0.278 4.463 4.740 0.001 0.000 0.190 193 N C 1.746 177.245 175.510 -0.018 0.000 1.024 193 N CA 1.497 54.578 53.050 0.050 0.000 0.853 193 N CB -0.224 38.379 38.487 0.192 0.000 1.008 193 N HN 0.254 nan 8.380 nan 0.000 0.424 194 F N 0.262 120.084 119.950 -0.215 0.000 2.113 194 F HA -0.004 4.524 4.527 0.001 0.000 0.297 194 F C 1.990 177.653 175.800 -0.227 0.000 1.103 194 F CA 0.754 58.529 58.000 -0.375 0.000 1.248 194 F CB -0.613 38.270 39.000 -0.196 0.000 0.999 194 F HN 0.141 nan 8.300 nan 0.000 0.475 195 L N -0.267 120.828 121.223 -0.213 0.000 2.012 195 L HA -0.198 4.143 4.340 0.001 0.000 0.210 195 L C 2.080 178.819 176.870 -0.219 0.000 1.073 195 L CA 1.932 56.610 54.840 -0.270 0.000 0.748 195 L CB -1.330 40.504 42.059 -0.375 0.000 0.891 195 L HN 0.113 nan 8.230 nan 0.000 0.431 196 F N -0.047 119.715 119.950 -0.313 0.000 2.269 196 F HA -0.158 4.370 4.527 0.001 0.000 0.301 196 F C 2.407 178.055 175.800 -0.254 0.000 1.082 196 F CA 1.008 58.862 58.000 -0.243 0.000 1.360 196 F CB -0.636 38.268 39.000 -0.159 0.000 1.041 196 F HN 0.071 nan 8.300 nan 0.000 0.512 197 K N 0.167 120.470 120.400 -0.163 0.000 2.025 197 K HA -0.081 4.240 4.320 0.001 0.000 0.207 197 K C 2.270 178.629 176.600 -0.402 0.000 1.049 197 K CA 1.082 57.250 56.287 -0.198 0.000 0.933 197 K CB -0.827 31.523 32.500 -0.250 0.000 0.714 197 K HN 0.128 nan 8.250 nan 0.000 0.438 198 V N 1.375 120.807 119.914 -0.804 0.000 2.343 198 V HA -0.238 3.882 4.120 0.001 0.000 0.247 198 V C 2.483 178.221 176.094 -0.594 0.000 1.051 198 V CA 1.655 63.226 62.300 -1.215 0.000 1.036 198 V CB -0.430 30.804 31.823 -0.981 0.000 0.654 198 V HN 0.306 nan 8.190 nan 0.000 0.451 199 R N -0.057 120.197 120.500 -0.410 0.000 2.073 199 R HA -0.170 4.170 4.340 0.001 0.000 0.234 199 R C 2.275 178.455 176.300 -0.200 0.000 1.134 199 R CA 1.744 57.662 56.100 -0.303 0.000 0.952 199 R CB -0.324 29.726 30.300 -0.417 0.000 0.850 199 R HN 0.626 nan 8.270 nan 0.000 0.433 200 E N 0.338 120.441 120.200 -0.163 0.000 2.268 200 E HA -0.129 4.221 4.350 0.001 0.000 0.195 200 E C 1.882 178.478 176.600 -0.006 0.000 0.995 200 E CA 1.318 57.683 56.400 -0.058 0.000 0.836 200 E CB 0.018 29.714 29.700 -0.008 0.000 0.763 200 E HN 0.349 nan 8.360 nan 0.000 0.491 201 S N -0.488 115.210 115.700 -0.002 0.000 2.481 201 S HA 0.020 4.490 4.470 0.001 0.000 0.231 201 S C 1.777 176.425 174.600 0.080 0.000 0.996 201 S CA 0.637 58.898 58.200 0.102 0.000 0.942 201 S CB 0.086 63.465 63.200 0.298 0.000 0.768 201 S HN 0.388 nan 8.310 nan 0.000 0.520 202 G N 0.409 109.228 108.800 0.033 0.000 2.176 202 G HA2 -0.301 3.660 3.960 0.001 0.000 0.253 202 G HA3 -0.301 3.660 3.960 0.001 0.000 0.253 202 G C 0.945 175.923 174.900 0.130 0.000 0.979 202 G CA 0.453 45.600 45.100 0.078 0.000 0.641 202 G HN 0.593 nan 8.290 nan 0.000 0.530 203 S N -0.140 115.590 115.700 0.049 0.000 2.442 203 S HA 0.046 4.517 4.470 0.001 0.000 0.236 203 S C 2.034 176.657 174.600 0.038 0.000 1.007 203 S CA 1.272 59.487 58.200 0.024 0.000 0.965 203 S CB -0.140 63.090 63.200 0.050 0.000 0.773 203 S HN 0.549 nan 8.310 nan 0.000 0.504 204 L N 0.842 122.063 121.223 -0.003 0.000 2.592 204 L HA 0.210 4.550 4.340 0.001 0.000 0.227 204 L C 1.100 177.946 176.870 -0.041 0.000 1.127 204 L CA -0.241 54.570 54.840 -0.049 0.000 0.884 204 L CB -0.260 41.739 42.059 -0.101 0.000 1.065 204 L HN 0.133 nan 8.230 nan 0.000 0.457 205 S N 1.580 117.298 115.700 0.029 0.000 2.563 205 S HA 0.060 4.530 4.470 0.001 0.000 0.284 205 S C -0.953 173.603 174.600 -0.074 0.000 1.331 205 S CA -0.998 57.181 58.200 -0.034 0.000 1.047 205 S CB 0.708 63.871 63.200 -0.062 0.000 0.859 205 S HN 0.081 nan 8.310 nan 0.000 0.514 206 P HA -0.098 nan 4.420 nan 0.000 0.226 206 P C 0.857 178.082 177.300 -0.126 0.000 1.153 206 P CA 0.822 63.859 63.100 -0.105 0.000 0.777 206 P CB -0.112 31.532 31.700 -0.094 0.000 0.794 207 E N -1.193 118.884 120.200 -0.205 0.000 2.347 207 E HA -0.116 4.234 4.350 0.001 0.000 0.196 207 E C 0.428 176.847 176.600 -0.301 0.000 1.008 207 E CA 0.529 56.766 56.400 -0.272 0.000 0.852 207 E CB -0.472 29.013 29.700 -0.359 0.000 0.783 207 E HN 0.382 nan 8.360 nan 0.000 0.505 208 H N 0.409 119.442 119.070 -0.063 0.000 2.615 208 H HA 0.451 5.007 4.556 0.001 0.000 0.346 208 H C 0.581 175.862 175.328 -0.079 0.000 1.200 208 H CA -0.224 55.784 56.048 -0.067 0.000 1.264 208 H CB 1.152 30.882 29.762 -0.054 0.000 1.699 208 H HN 0.122 nan 8.280 nan 0.000 0.567 209 G N 0.659 109.498 108.800 0.064 0.000 2.653 209 G HA2 0.177 4.137 3.960 0.001 0.000 0.265 209 G HA3 0.177 4.137 3.960 0.001 0.000 0.265 209 G C -2.259 172.628 174.900 -0.022 0.000 1.237 209 G CA -0.951 44.141 45.100 -0.015 0.000 0.946 209 G HN 0.378 nan 8.290 nan 0.000 0.522 210 P HA 0.099 nan 4.420 nan 0.000 0.271 210 P C 0.226 177.503 177.300 -0.038 0.000 1.216 210 P CA -0.177 62.881 63.100 -0.071 0.000 0.776 210 P CB 1.310 32.965 31.700 -0.074 0.000 0.881 211 V N 4.436 124.338 119.914 -0.021 0.000 2.763 211 V HA -0.001 4.120 4.120 0.001 0.000 0.306 211 V C -0.027 176.107 176.094 0.066 0.000 1.059 211 V CA 0.066 62.390 62.300 0.039 0.000 1.138 211 V CB 0.835 32.709 31.823 0.086 0.000 0.940 211 V HN 0.229 nan 8.190 nan 0.000 0.489 212 V N 7.279 127.223 119.914 0.049 0.000 2.407 212 V HA 0.405 4.526 4.120 0.001 0.000 0.278 212 V C -0.056 176.091 176.094 0.089 0.000 1.037 212 V CA -0.253 62.068 62.300 0.034 0.000 0.900 212 V CB 1.468 33.249 31.823 -0.068 0.000 0.983 212 V HN 0.690 nan 8.190 nan 0.000 0.459 213 V N 5.575 125.536 119.914 0.078 0.000 2.540 213 V HA 0.684 4.805 4.120 0.001 0.000 0.302 213 V C -0.576 175.537 176.094 0.031 0.000 1.035 213 V CA -0.586 61.710 62.300 -0.007 0.000 0.873 213 V CB 1.752 33.561 31.823 -0.023 0.000 0.992 213 V HN 1.186 nan 8.190 nan 0.000 0.428 214 H N 2.112 121.119 119.070 -0.105 0.000 3.037 214 H HA 0.818 5.375 4.556 0.002 0.000 0.355 214 H C -0.348 174.885 175.328 -0.158 0.000 1.263 214 H CA -0.260 55.721 56.048 -0.112 0.000 1.129 214 H CB 1.346 31.058 29.762 -0.084 0.000 1.861 214 H HN 0.753 nan 8.280 nan 0.000 0.546 215 C N 0.026 119.287 119.300 -0.065 0.000 4.171 215 C HA 0.640 5.101 4.460 0.001 0.000 0.169 215 C C 1.852 176.898 174.990 0.092 0.000 3.202 215 C CA 0.309 59.245 59.018 -0.138 0.000 1.826 215 C CB 0.883 28.439 27.740 -0.308 0.000 3.952 215 C HN 0.814 nan 8.230 nan 0.000 0.458 216 S N 0.268 115.973 115.700 0.010 0.000 2.384 216 S HA 0.239 4.709 4.470 0.001 0.000 0.217 216 S C 1.887 176.610 174.600 0.204 0.000 1.041 216 S CA 1.285 59.560 58.200 0.125 0.000 0.948 216 S CB -0.669 62.618 63.200 0.144 0.000 0.872 216 S HN 1.015 nan 8.310 nan 0.000 0.512 217 A N -0.281 122.600 122.820 0.101 0.000 2.081 217 A HA 0.494 4.815 4.320 0.001 0.000 0.214 217 A C 1.600 179.195 177.584 0.019 0.000 1.158 217 A CA 1.008 53.106 52.037 0.101 0.000 0.724 217 A CB -0.826 18.051 19.000 -0.204 0.000 0.826 217 A HN 1.393 nan 8.150 nan 0.000 0.463 218 G N -0.463 108.315 108.800 -0.037 0.000 2.149 218 G HA2 -0.263 3.697 3.960 0.001 0.000 0.235 218 G HA3 -0.263 3.697 3.960 0.001 0.000 0.235 218 G C 0.623 175.479 174.900 -0.073 0.000 1.018 218 G CA 0.813 45.888 45.100 -0.042 0.000 0.728 218 G HN 1.362 nan 8.290 nan 0.000 0.508 219 I N -4.976 115.524 120.570 -0.116 0.000 4.738 219 I HA 0.441 4.611 4.170 0.001 0.000 0.315 219 I C 1.848 177.894 176.117 -0.118 0.000 1.214 219 I CA 0.817 62.060 61.300 -0.095 0.000 1.337 219 I CB -0.398 37.558 38.000 -0.075 0.000 1.433 219 I HN 0.080 nan 8.210 nan 0.000 0.472 220 G N 1.965 110.642 108.800 -0.205 0.000 2.662 220 G HA2 -0.040 3.920 3.960 0.001 0.000 0.215 220 G HA3 -0.040 3.920 3.960 0.001 0.000 0.215 220 G C 1.566 176.299 174.900 -0.278 0.000 1.310 220 G CA 0.715 45.674 45.100 -0.236 0.000 0.849 220 G HN 0.208 nan 8.290 nan 0.000 0.568 221 R N 0.221 120.418 120.500 -0.504 0.000 2.096 221 R HA -0.021 4.320 4.340 0.001 0.000 0.235 221 R C 3.040 179.004 176.300 -0.559 0.000 1.127 221 R CA 1.419 56.989 56.100 -0.883 0.000 0.968 221 R CB -0.377 29.033 30.300 -1.484 0.000 0.861 221 R HN 0.299 nan 8.270 nan 0.000 0.440 222 S N -0.106 115.375 115.700 -0.366 0.000 2.368 222 S HA -0.110 4.361 4.470 0.001 0.000 0.225 222 S C 1.991 176.571 174.600 -0.033 0.000 1.030 222 S CA 1.347 59.440 58.200 -0.179 0.000 0.999 222 S CB -0.364 62.747 63.200 -0.148 0.000 0.844 222 S HN 0.634 nan 8.310 nan 0.000 0.459 223 G N 1.141 109.910 108.800 -0.053 0.000 2.402 223 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 223 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 223 G C 1.455 176.390 174.900 0.059 0.000 1.162 223 G CA 1.405 46.507 45.100 0.003 0.000 0.777 223 G HN 0.482 nan 8.290 nan 0.000 0.539 224 T N 0.764 115.370 114.554 0.088 0.000 2.746 224 T HA -0.141 4.209 4.350 0.001 0.000 0.267 224 T C 1.914 176.778 174.700 0.273 0.000 1.039 224 T CA 1.205 63.414 62.100 0.182 0.000 1.142 224 T CB -0.297 68.758 68.868 0.311 0.000 0.866 224 T HN 0.270 nan 8.240 nan 0.000 0.444 225 F N 1.335 121.431 119.950 0.245 0.000 2.075 225 F HA -0.168 4.359 4.527 0.001 0.000 0.297 225 F C 2.447 178.358 175.800 0.185 0.000 1.113 225 F CA 1.010 59.261 58.000 0.420 0.000 1.218 225 F CB -0.648 38.543 39.000 0.319 0.000 0.984 225 F HN 0.156 nan 8.300 nan 0.000 0.472 226 C N 0.202 119.563 119.300 0.102 0.000 2.446 226 C HA -0.108 4.353 4.460 0.001 0.000 0.277 226 C C 2.636 177.485 174.990 -0.234 0.000 1.275 226 C CA 0.747 59.563 59.018 -0.336 0.000 1.727 226 C CB -1.463 25.910 27.740 -0.611 0.000 2.010 226 C HN 0.661 nan 8.230 nan 0.000 0.486 227 L N 2.147 123.322 121.223 -0.081 0.000 2.012 227 L HA -0.099 4.242 4.340 0.001 0.000 0.210 227 L C 2.592 179.445 176.870 -0.030 0.000 1.073 227 L CA 2.475 57.297 54.840 -0.029 0.000 0.748 227 L CB -0.913 41.159 42.059 0.022 0.000 0.891 227 L HN 0.272 nan 8.230 nan 0.000 0.431 228 A N -0.918 121.889 122.820 -0.021 0.000 1.902 228 A HA -0.281 4.039 4.320 0.001 0.000 0.217 228 A C 2.087 179.668 177.584 -0.006 0.000 1.181 228 A CA 1.930 53.962 52.037 -0.009 0.000 0.623 228 A CB -1.034 17.994 19.000 0.046 0.000 0.818 228 A HN 0.613 nan 8.150 nan 0.000 0.443 229 D N -1.242 119.112 120.400 -0.076 0.000 2.117 229 D HA -0.102 4.539 4.640 0.001 0.000 0.198 229 D C 1.941 178.259 176.300 0.029 0.000 0.982 229 D CA 1.924 55.877 54.000 -0.077 0.000 0.828 229 D CB -0.148 40.558 40.800 -0.157 0.000 0.967 229 D HN 0.333 nan 8.370 nan 0.000 0.464 230 T N -0.897 113.698 114.554 0.069 0.000 2.746 230 T HA -0.162 4.188 4.350 0.001 0.000 0.267 230 T C 2.192 176.923 174.700 0.051 0.000 1.039 230 T CA 1.227 63.393 62.100 0.109 0.000 1.142 230 T CB -0.649 68.291 68.868 0.120 0.000 0.866 230 T HN 0.300 nan 8.240 nan 0.000 0.444 231 C N 0.974 120.287 119.300 0.021 0.000 2.432 231 C HA 0.030 4.490 4.460 0.001 0.000 0.277 231 C C 2.715 177.716 174.990 0.018 0.000 1.249 231 C CA 0.420 59.441 59.018 0.006 0.000 1.725 231 C CB -1.399 26.322 27.740 -0.032 0.000 2.028 231 C HN 0.518 nan 8.230 nan 0.000 0.477 232 L N 0.073 121.313 121.223 0.028 0.000 2.046 232 L HA -0.172 4.168 4.340 0.001 0.000 0.208 232 L C 2.627 179.525 176.870 0.048 0.000 1.077 232 L CA 1.188 56.062 54.840 0.057 0.000 0.747 232 L CB -0.682 41.426 42.059 0.082 0.000 0.896 232 L HN 0.421 nan 8.230 nan 0.000 0.432 233 L N -0.562 120.678 121.223 0.028 0.000 1.994 233 L HA -0.252 4.088 4.340 0.001 0.000 0.208 233 L C 2.623 179.506 176.870 0.021 0.000 1.071 233 L CA 1.300 56.150 54.840 0.016 0.000 0.745 233 L CB -0.141 41.924 42.059 0.011 0.000 0.892 233 L HN 0.244 nan 8.230 nan 0.000 0.431 234 L N -0.479 120.759 121.223 0.026 0.000 1.990 234 L HA -0.337 4.004 4.340 0.001 0.000 0.213 234 L C 2.603 179.487 176.870 0.023 0.000 1.072 234 L CA 2.256 57.111 54.840 0.024 0.000 0.755 234 L CB -1.262 40.813 42.059 0.027 0.000 0.889 234 L HN 0.461 nan 8.230 nan 0.000 0.432 235 M N -0.660 118.956 119.600 0.027 0.000 2.149 235 M HA -0.266 4.215 4.480 0.001 0.000 0.261 235 M C 1.868 178.188 176.300 0.032 0.000 1.064 235 M CA 2.104 57.422 55.300 0.030 0.000 1.102 235 M CB -0.213 32.410 32.600 0.039 0.000 1.369 235 M HN 0.173 nan 8.290 nan 0.000 0.408 236 D N 0.260 120.682 120.400 0.038 0.000 2.117 236 D HA -0.133 4.507 4.640 0.001 0.000 0.198 236 D C 1.793 178.103 176.300 0.016 0.000 0.982 236 D CA 1.350 55.371 54.000 0.035 0.000 0.828 236 D CB -0.015 40.813 40.800 0.046 0.000 0.967 236 D HN 0.368 nan 8.370 nan 0.000 0.464 237 K N -0.348 120.059 120.400 0.012 0.000 2.103 237 K HA -0.057 4.263 4.320 0.001 0.000 0.207 237 K C 2.032 178.635 176.600 0.005 0.000 1.048 237 K CA 1.020 57.310 56.287 0.005 0.000 0.930 237 K CB 0.087 32.589 32.500 0.004 0.000 0.716 237 K HN 0.096 nan 8.250 nan 0.000 0.444 238 R N 0.129 120.634 120.500 0.009 0.000 2.334 238 R HA 0.104 4.444 4.340 0.001 0.000 0.212 238 R C -0.248 176.055 176.300 0.006 0.000 0.897 238 R CA -0.138 55.966 56.100 0.007 0.000 1.056 238 R CB 0.524 30.830 30.300 0.011 0.000 1.046 238 R HN -0.095 nan 8.270 nan 0.000 0.513 239 K N 2.037 122.441 120.400 0.007 0.000 3.278 239 K HA -0.193 4.128 4.320 0.001 0.000 0.270 239 K C -0.912 175.692 176.600 0.007 0.000 0.955 239 K CA 0.975 57.265 56.287 0.004 0.000 0.723 239 K CB -1.331 31.165 32.500 -0.006 0.000 1.382 239 K HN 0.308 nan 8.250 nan 0.000 0.461 240 D N -1.055 119.353 120.400 0.013 0.000 2.337 240 D HA 0.272 4.913 4.640 0.001 0.000 0.238 240 D C -2.095 174.216 176.300 0.019 0.000 1.331 240 D CA -1.768 52.241 54.000 0.014 0.000 0.967 240 D CB 1.326 42.133 40.800 0.012 0.000 1.382 240 D HN -0.177 nan 8.370 nan 0.000 0.549 241 P HA -0.080 nan 4.420 nan 0.000 0.218 241 P C 1.190 178.502 177.300 0.021 0.000 1.148 241 P CA 0.797 63.911 63.100 0.024 0.000 0.822 241 P CB 0.422 32.139 31.700 0.028 0.000 0.784 242 S N -0.716 114.998 115.700 0.022 0.000 2.447 242 S HA -0.090 4.381 4.470 0.001 0.000 0.233 242 S C 1.858 176.472 174.600 0.023 0.000 1.006 242 S CA 1.376 59.591 58.200 0.025 0.000 0.957 242 S CB -0.812 62.403 63.200 0.024 0.000 0.773 242 S HN 0.319 nan 8.310 nan 0.000 0.507 243 S N 0.509 116.221 115.700 0.020 0.000 2.561 243 S HA 0.120 4.590 4.470 0.001 0.000 0.225 243 S C 0.557 175.168 174.600 0.019 0.000 0.977 243 S CA -0.206 58.006 58.200 0.020 0.000 0.926 243 S CB -0.263 62.948 63.200 0.018 0.000 0.769 243 S HN 0.245 nan 8.310 nan 0.000 0.533 244 V N 2.579 122.502 119.914 0.015 0.000 2.406 244 V HA 0.368 4.488 4.120 0.001 0.000 0.272 244 V C -0.896 175.198 176.094 0.001 0.000 1.043 244 V CA -0.707 61.597 62.300 0.007 0.000 0.915 244 V CB 1.149 32.970 31.823 -0.004 0.000 0.988 244 V HN 0.300 nan 8.190 nan 0.000 0.466 245 D N 6.172 126.578 120.400 0.010 0.000 2.485 245 D HA 0.265 4.906 4.640 0.001 0.000 0.221 245 D C 1.209 177.510 176.300 0.002 0.000 1.112 245 D CA -0.157 53.854 54.000 0.019 0.000 0.911 245 D CB 0.979 41.802 40.800 0.037 0.000 1.019 245 D HN 0.604 nan 8.370 nan 0.000 0.516 246 I N 2.694 123.226 120.570 -0.063 0.000 2.118 246 I HA -0.338 3.832 4.170 0.001 0.000 0.241 246 I C 2.310 178.434 176.117 0.012 0.000 1.070 246 I CA 1.122 62.354 61.300 -0.112 0.000 1.327 246 I CB -0.056 37.683 38.000 -0.435 0.000 1.034 246 I HN 0.292 nan 8.210 nan 0.000 0.405 247 K N 0.705 121.159 120.400 0.089 0.000 2.063 247 K HA -0.239 4.082 4.320 0.001 0.000 0.208 247 K C 2.197 178.859 176.600 0.103 0.000 1.048 247 K CA 1.398 57.771 56.287 0.143 0.000 0.928 247 K CB -0.225 32.378 32.500 0.172 0.000 0.713 247 K HN 0.253 nan 8.250 nan 0.000 0.442 248 K N 1.239 121.687 120.400 0.081 0.000 2.057 248 K HA -0.134 4.186 4.320 0.001 0.000 0.207 248 K C 2.112 178.763 176.600 0.084 0.000 1.049 248 K CA 1.163 57.495 56.287 0.075 0.000 0.931 248 K CB -0.111 32.426 32.500 0.062 0.000 0.714 248 K HN 0.043 nan 8.250 nan 0.000 0.440 249 V N 1.269 121.228 119.914 0.074 0.000 2.427 249 V HA -0.189 3.931 4.120 0.001 0.000 0.248 249 V C 2.057 178.215 176.094 0.107 0.000 1.051 249 V CA 1.608 63.960 62.300 0.085 0.000 1.048 249 V CB -0.289 31.569 31.823 0.058 0.000 0.666 249 V HN 0.413 nan 8.190 nan 0.000 0.456 250 L N -0.176 121.108 121.223 0.101 0.000 2.046 250 L HA -0.091 4.249 4.340 0.001 0.000 0.208 250 L C 2.265 179.218 176.870 0.138 0.000 1.077 250 L CA 2.078 56.990 54.840 0.121 0.000 0.747 250 L CB -0.790 41.350 42.059 0.135 0.000 0.896 250 L HN 0.253 nan 8.230 nan 0.000 0.432 251 L N -0.496 120.801 121.223 0.124 0.000 2.083 251 L HA -0.213 4.128 4.340 0.001 0.000 0.209 251 L C 2.312 179.271 176.870 0.147 0.000 1.083 251 L CA 2.021 56.932 54.840 0.118 0.000 0.752 251 L CB -1.489 40.623 42.059 0.088 0.000 0.899 251 L HN 0.417 nan 8.230 nan 0.000 0.433 252 D N -0.619 119.881 120.400 0.166 0.000 2.117 252 D HA -0.195 4.446 4.640 0.001 0.000 0.198 252 D C 2.394 178.910 176.300 0.361 0.000 0.982 252 D CA 1.036 55.172 54.000 0.227 0.000 0.828 252 D CB 0.149 41.081 40.800 0.220 0.000 0.967 252 D HN 0.150 nan 8.370 nan 0.000 0.464 253 M N -0.368 119.423 119.600 0.317 0.000 2.117 253 M HA -0.097 4.384 4.480 0.001 0.000 0.262 253 M C 2.135 178.682 176.300 0.412 0.000 1.065 253 M CA 1.211 56.737 55.300 0.377 0.000 1.114 253 M CB -0.154 32.569 32.600 0.204 0.000 1.361 253 M HN -0.041 nan 8.290 nan 0.000 0.408 254 R N 0.288 120.960 120.500 0.287 0.000 2.341 254 R HA -0.088 4.252 4.340 0.001 0.000 0.213 254 R C 1.650 178.178 176.300 0.380 0.000 1.082 254 R CA 0.707 56.978 56.100 0.285 0.000 1.017 254 R CB -0.147 30.272 30.300 0.198 0.000 0.860 254 R HN 0.430 nan 8.270 nan 0.000 0.473 255 K N -0.681 119.890 120.400 0.285 0.000 2.366 255 K HA -0.035 4.285 4.320 0.001 0.000 0.198 255 K C 0.890 177.571 176.600 0.136 0.000 1.044 255 K CA 0.902 57.300 56.287 0.185 0.000 0.973 255 K CB 0.228 32.619 32.500 -0.181 0.000 0.767 255 K HN 0.130 nan 8.250 nan 0.000 0.475 256 F N -0.005 120.234 119.950 0.482 0.000 2.678 256 F HA 0.228 4.755 4.527 0.001 0.000 0.291 256 F C 0.715 176.662 175.800 0.246 0.000 1.123 256 F CA -0.267 57.942 58.000 0.348 0.000 1.395 256 F CB 0.614 39.731 39.000 0.194 0.000 1.121 256 F HN -0.228 nan 8.300 nan 0.000 0.592 257 R N 1.074 121.760 120.500 0.311 0.000 2.536 257 R HA 0.382 4.723 4.340 0.001 0.000 0.269 257 R C -0.775 175.455 176.300 -0.116 0.000 1.113 257 R CA -0.706 55.320 56.100 -0.123 0.000 0.948 257 R CB 1.439 31.718 30.300 -0.035 0.000 1.237 257 R HN 0.116 nan 8.270 nan 0.000 0.441 258 M N 1.836 121.173 119.600 -0.439 0.000 2.232 258 M HA 0.348 4.828 4.480 0.001 0.000 0.321 258 M C 1.009 177.292 176.300 -0.028 0.000 1.101 258 M CA 1.194 56.419 55.300 -0.124 0.000 1.181 258 M CB 0.521 33.018 32.600 -0.172 0.000 1.432 258 M HN 0.788 nan 8.290 nan 0.000 0.457 259 G N 1.912 110.737 108.800 0.041 0.000 2.269 259 G HA2 -0.235 3.725 3.960 0.001 0.000 0.277 259 G HA3 -0.235 3.725 3.960 0.001 0.000 0.277 259 G C -0.009 174.932 174.900 0.068 0.000 1.008 259 G CA 0.317 45.451 45.100 0.057 0.000 0.774 259 G HN 0.777 nan 8.290 nan 0.000 0.511 260 L N 0.034 121.302 121.223 0.074 0.000 2.584 260 L HA 0.289 4.629 4.340 0.001 0.000 0.272 260 L C 1.358 178.303 176.870 0.125 0.000 1.195 260 L CA 0.240 55.123 54.840 0.073 0.000 0.920 260 L CB 0.026 42.136 42.059 0.084 0.000 1.173 260 L HN 0.351 nan 8.230 nan 0.000 0.489 261 I N 2.762 123.387 120.570 0.092 0.000 8.043 261 I HA -0.249 3.922 4.170 0.001 0.000 0.126 261 I C 0.691 176.922 176.117 0.189 0.000 1.850 261 I CA 0.155 61.528 61.300 0.122 0.000 2.037 261 I CB -0.178 37.942 38.000 0.199 0.000 3.759 261 I HN 0.827 nan 8.210 nan 0.000 0.169 262 Q N 2.756 122.588 119.800 0.053 0.000 2.373 262 Q HA 0.098 4.439 4.340 0.001 0.000 0.210 262 Q C 0.874 176.826 176.000 -0.079 0.000 0.913 262 Q CA 1.685 57.542 55.803 0.090 0.000 0.911 262 Q CB 0.781 29.532 28.738 0.023 0.000 1.040 262 Q HN 0.856 nan 8.270 nan 0.000 0.521 263 T N -4.558 109.787 114.554 -0.348 0.000 2.916 263 T HA 0.649 5.000 4.350 0.001 0.000 0.292 263 T C 0.835 175.017 174.700 -0.863 0.000 1.055 263 T CA -0.159 61.628 62.100 -0.522 0.000 1.009 263 T CB 1.768 70.540 68.868 -0.161 0.000 1.118 263 T HN -0.037 nan 8.240 nan 0.000 0.497 264 A N 0.570 122.979 122.820 -0.685 0.000 1.972 264 A HA -0.011 4.310 4.320 0.001 0.000 0.219 264 A C 1.889 179.323 177.584 -0.250 0.000 1.169 264 A CA 1.924 53.755 52.037 -0.343 0.000 0.635 264 A CB -1.137 17.872 19.000 0.015 0.000 0.810 264 A HN 0.949 nan 8.150 nan 0.000 0.446 265 D N -0.758 119.500 120.400 -0.236 0.000 2.183 265 D HA -0.113 4.527 4.640 0.001 0.000 0.203 265 D C 2.156 178.356 176.300 -0.167 0.000 0.969 265 D CA 1.196 55.057 54.000 -0.231 0.000 0.842 265 D CB -0.131 40.582 40.800 -0.144 0.000 0.957 265 D HN 0.569 nan 8.370 nan 0.000 0.484 266 Q N -0.588 119.138 119.800 -0.123 0.000 2.167 266 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 266 Q C 2.056 178.071 176.000 0.025 0.000 0.970 266 Q CA 0.666 56.460 55.803 -0.015 0.000 0.855 266 Q CB -0.035 28.701 28.738 -0.003 0.000 0.911 266 Q HN 0.300 nan 8.270 nan 0.000 0.438 267 L N 0.829 122.035 121.223 -0.028 0.000 2.027 267 L HA -0.152 4.189 4.340 0.001 0.000 0.206 267 L C 2.368 179.238 176.870 -0.000 0.000 1.074 267 L CA 1.747 56.653 54.840 0.111 0.000 0.745 267 L CB -0.380 41.838 42.059 0.266 0.000 0.898 267 L HN 0.010 nan 8.230 nan 0.000 0.433 268 R N -1.394 118.825 120.500 -0.469 0.000 2.105 268 R HA -0.250 4.091 4.340 0.001 0.000 0.239 268 R C 2.332 178.473 176.300 -0.265 0.000 1.135 268 R CA 1.960 57.461 56.100 -0.999 0.000 0.967 268 R CB -0.603 28.760 30.300 -1.561 0.000 0.861 268 R HN 0.455 nan 8.270 nan 0.000 0.442 269 F N 0.967 120.756 119.950 -0.268 0.000 2.234 269 F HA -0.123 4.405 4.527 0.001 0.000 0.299 269 F C 2.147 177.830 175.800 -0.196 0.000 1.087 269 F CA 1.599 59.464 58.000 -0.226 0.000 1.340 269 F CB -0.092 38.738 39.000 -0.283 0.000 1.031 269 F HN -0.015 nan 8.300 nan 0.000 0.500 270 S N -0.407 115.276 115.700 -0.028 0.000 2.370 270 S HA -0.229 4.242 4.470 0.001 0.000 0.226 270 S C 1.732 176.269 174.600 -0.105 0.000 1.033 270 S CA 1.522 59.674 58.200 -0.081 0.000 1.011 270 S CB -0.718 62.515 63.200 0.055 0.000 0.852 270 S HN 0.458 nan 8.310 nan 0.000 0.457 271 Y N 1.158 121.404 120.300 -0.089 0.000 2.097 271 Y HA -0.111 4.440 4.550 0.001 0.000 0.282 271 Y C 2.249 178.008 175.900 -0.235 0.000 1.152 271 Y CA 0.796 58.894 58.100 -0.003 0.000 1.136 271 Y CB -0.714 37.961 38.460 0.358 0.000 0.975 271 Y HN 0.130 nan 8.280 nan 0.000 0.498 272 L N -0.316 120.774 121.223 -0.222 0.000 2.013 272 L HA -0.265 4.075 4.340 0.001 0.000 0.212 272 L C 2.497 179.059 176.870 -0.513 0.000 1.073 272 L CA 2.123 56.673 54.840 -0.484 0.000 0.753 272 L CB -1.391 40.312 42.059 -0.593 0.000 0.890 272 L HN 0.226 nan 8.230 nan 0.000 0.432 273 A N -1.598 120.812 122.820 -0.683 0.000 1.902 273 A HA -0.141 4.180 4.320 0.001 0.000 0.217 273 A C 2.317 179.745 177.584 -0.259 0.000 1.181 273 A CA 1.885 53.601 52.037 -0.535 0.000 0.623 273 A CB -0.907 17.710 19.000 -0.639 0.000 0.818 273 A HN 0.250 nan 8.150 nan 0.000 0.443 274 V N 0.275 120.067 119.914 -0.205 0.000 2.307 274 V HA -0.257 3.864 4.120 0.001 0.000 0.245 274 V C 2.428 178.483 176.094 -0.066 0.000 1.045 274 V CA 1.953 64.194 62.300 -0.099 0.000 1.024 274 V CB -0.722 31.032 31.823 -0.115 0.000 0.651 274 V HN 0.566 nan 8.190 nan 0.000 0.449 275 I N 0.220 120.726 120.570 -0.107 0.000 2.163 275 I HA -0.277 3.894 4.170 0.001 0.000 0.243 275 I C 2.654 178.750 176.117 -0.035 0.000 1.085 275 I CA 2.050 63.304 61.300 -0.076 0.000 1.347 275 I CB -0.354 37.559 38.000 -0.146 0.000 1.044 275 I HN 0.369 nan 8.210 nan 0.000 0.408 276 E N 1.396 121.552 120.200 -0.074 0.000 2.106 276 E HA -0.140 4.211 4.350 0.001 0.000 0.192 276 E C 2.128 178.836 176.600 0.181 0.000 0.984 276 E CA 1.561 57.974 56.400 0.022 0.000 0.806 276 E CB -0.505 29.145 29.700 -0.083 0.000 0.750 276 E HN 0.391 nan 8.360 nan 0.000 0.458 277 G N 0.154 109.005 108.800 0.084 0.000 2.443 277 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 277 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 277 G C 1.674 176.792 174.900 0.363 0.000 1.131 277 G CA 0.825 46.077 45.100 0.253 0.000 0.775 277 G HN 0.435 nan 8.290 nan 0.000 0.547 278 A N 1.032 123.976 122.820 0.206 0.000 1.978 278 A HA -0.067 4.253 4.320 0.001 0.000 0.220 278 A C 2.282 179.973 177.584 0.178 0.000 1.170 278 A CA 1.980 54.118 52.037 0.167 0.000 0.636 278 A CB -0.338 18.714 19.000 0.086 0.000 0.810 278 A HN 0.421 nan 8.150 nan 0.000 0.448 279 K N -1.500 119.021 120.400 0.202 0.000 2.032 279 K HA -0.167 4.153 4.320 0.001 0.000 0.209 279 K C 1.801 178.488 176.600 0.145 0.000 1.048 279 K CA 1.725 58.100 56.287 0.146 0.000 0.927 279 K CB -0.395 32.192 32.500 0.146 0.000 0.712 279 K HN 0.544 nan 8.250 nan 0.000 0.441 280 F N 2.040 122.067 119.950 0.128 0.000 2.084 280 F HA -0.193 4.335 4.527 0.001 0.000 0.296 280 F C 1.912 177.795 175.800 0.138 0.000 1.111 280 F CA 1.161 59.220 58.000 0.098 0.000 1.224 280 F CB -0.099 39.034 39.000 0.222 0.000 0.991 280 F HN -0.139 nan 8.300 nan 0.000 0.471 281 I N 0.577 121.302 120.570 0.259 0.000 2.194 281 I HA -0.296 3.874 4.170 0.001 0.000 0.246 281 I C 1.767 177.841 176.117 -0.071 0.000 1.093 281 I CA 1.407 62.764 61.300 0.094 0.000 1.355 281 I CB -1.301 36.809 38.000 0.183 0.000 1.046 281 I HN 0.271 nan 8.210 nan 0.000 0.413 282 M N 0.092 119.669 119.600 -0.037 0.000 2.652 282 M HA 0.247 4.728 4.480 0.001 0.000 0.226 282 M C 1.371 177.612 176.300 -0.100 0.000 1.244 282 M CA 0.306 55.574 55.300 -0.055 0.000 0.986 282 M CB -0.922 31.671 32.600 -0.011 0.000 1.666 282 M HN 0.451 nan 8.290 nan 0.000 0.460 283 G N 0.216 108.901 108.800 -0.192 0.000 2.179 283 G HA2 -0.192 3.768 3.960 0.001 0.000 0.220 283 G HA3 -0.192 3.768 3.960 0.001 0.000 0.220 283 G C 0.011 174.807 174.900 -0.173 0.000 0.990 283 G CA -0.072 44.913 45.100 -0.191 0.000 0.646 283 G HN 0.461 nan 8.290 nan 0.000 0.517 284 D N 1.676 121.985 120.400 -0.151 0.000 2.352 284 D HA 0.448 5.089 4.640 0.001 0.000 0.245 284 D C 1.623 177.852 176.300 -0.119 0.000 1.224 284 D CA 0.505 54.440 54.000 -0.107 0.000 0.879 284 D CB 0.677 41.437 40.800 -0.068 0.000 1.057 284 D HN 0.344 nan 8.370 nan 0.000 0.491 285 S N 1.373 117.014 115.700 -0.100 0.000 2.710 285 S HA -0.011 4.460 4.470 0.001 0.000 0.224 285 S C 1.324 175.887 174.600 -0.061 0.000 0.948 285 S CA 0.156 58.324 58.200 -0.053 0.000 0.949 285 S CB -0.114 63.059 63.200 -0.045 0.000 0.778 285 S HN 0.329 nan 8.310 nan 0.000 0.498 286 S N 0.952 116.586 115.700 -0.110 0.000 2.564 286 S HA 0.035 4.506 4.470 0.001 0.000 0.231 286 S C 1.832 176.275 174.600 -0.262 0.000 1.067 286 S CA 0.446 58.564 58.200 -0.138 0.000 0.908 286 S CB -0.882 62.257 63.200 -0.102 0.000 0.809 286 S HN 0.652 nan 8.310 nan 0.000 0.491 287 V N 0.473 120.161 119.914 -0.377 0.000 2.469 287 V HA -0.226 3.895 4.120 0.001 0.000 0.251 287 V C 2.594 177.870 176.094 -1.364 0.000 1.064 287 V CA 2.191 64.027 62.300 -0.774 0.000 1.066 287 V CB -1.476 29.881 31.823 -0.777 0.000 0.667 287 V HN 0.511 nan 8.190 nan 0.000 0.461 288 Q N 0.110 119.299 119.800 -1.018 0.000 2.050 288 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 288 Q C 2.207 177.979 176.000 -0.380 0.000 0.980 288 Q CA 2.242 57.545 55.803 -0.834 0.000 0.840 288 Q CB -0.198 28.296 28.738 -0.406 0.000 0.898 288 Q HN 0.751 nan 8.270 nan 0.000 0.424 289 D N -0.072 120.177 120.400 -0.252 0.000 2.144 289 D HA -0.169 4.472 4.640 0.001 0.000 0.199 289 D C 1.920 178.165 176.300 -0.092 0.000 0.984 289 D CA 1.090 55.025 54.000 -0.109 0.000 0.834 289 D CB -0.016 40.739 40.800 -0.075 0.000 0.955 289 D HN 0.398 nan 8.370 nan 0.000 0.465 290 Q N -0.168 119.520 119.800 -0.187 0.000 2.050 290 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 290 Q C 2.302 178.321 176.000 0.031 0.000 0.980 290 Q CA 1.065 56.807 55.803 -0.102 0.000 0.840 290 Q CB -0.099 28.541 28.738 -0.163 0.000 0.898 290 Q HN 0.399 nan 8.270 nan 0.000 0.424 291 W N 1.417 122.674 121.300 -0.072 0.000 2.335 291 W HA -0.132 4.528 4.660 0.001 0.000 0.311 291 W C 2.105 178.601 176.519 -0.040 0.000 1.213 291 W CA 0.787 58.081 57.345 -0.085 0.000 1.274 291 W CB -0.962 28.405 29.460 -0.155 0.000 1.148 291 W HN 0.203 nan 8.180 nan 0.000 0.498 292 K N 0.504 121.028 120.400 0.208 0.000 2.103 292 K HA -0.212 4.108 4.320 0.001 0.000 0.207 292 K C 1.827 178.521 176.600 0.156 0.000 1.048 292 K CA 1.731 58.124 56.287 0.176 0.000 0.930 292 K CB -0.055 32.520 32.500 0.125 0.000 0.716 292 K HN -0.051 nan 8.250 nan 0.000 0.444 293 E N 0.634 120.904 120.200 0.117 0.000 2.015 293 E HA -0.175 4.175 4.350 0.001 0.000 0.191 293 E C 2.073 178.750 176.600 0.128 0.000 0.991 293 E CA 0.960 57.436 56.400 0.127 0.000 0.802 293 E CB -0.282 29.472 29.700 0.089 0.000 0.759 293 E HN 0.210 nan 8.360 nan 0.000 0.447 294 L N 1.633 122.876 121.223 0.033 0.000 2.187 294 L HA -0.163 4.178 4.340 0.001 0.000 0.213 294 L C 2.557 179.137 176.870 -0.482 0.000 1.100 294 L CA 1.719 56.455 54.840 -0.173 0.000 0.765 294 L CB -1.254 40.771 42.059 -0.056 0.000 0.904 294 L HN 0.121 nan 8.230 nan 0.000 0.437 295 S N -1.399 114.195 115.700 -0.177 0.000 2.423 295 S HA -0.208 4.263 4.470 0.001 0.000 0.231 295 S C 0.870 175.407 174.600 -0.105 0.000 1.014 295 S CA 0.799 58.888 58.200 -0.184 0.000 0.965 295 S CB -0.770 62.529 63.200 0.165 0.000 0.785 295 S HN 0.678 nan 8.310 nan 0.000 0.495 296 H N 1.226 120.354 119.070 0.095 0.000 2.862 296 H HA -0.147 4.409 4.556 0.001 0.000 0.290 296 H C 1.021 176.452 175.328 0.172 0.000 1.211 296 H CA 0.580 56.684 56.048 0.093 0.000 1.140 296 H CB -2.016 27.765 29.762 0.033 0.000 1.341 296 H HN 0.881 nan 8.280 nan 0.000 0.392 297 E N 0.410 120.840 120.200 0.383 0.000 2.331 297 E HA -0.111 4.240 4.350 0.001 0.000 0.199 297 E C 0.423 177.109 176.600 0.143 0.000 1.008 297 E CA 1.121 57.729 56.400 0.346 0.000 0.843 297 E CB 0.276 30.195 29.700 0.364 0.000 0.761 297 E HN 0.466 nan 8.360 nan 0.000 0.507 298 D N 0.000 120.482 120.400 0.136 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.041 54.000 0.068 0.000 0.868 298 D CB 0.000 40.839 40.800 0.065 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683