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 2qbq_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 EMRKFRMGLI 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 0.125 0.000 1.382 2 E CA 0.000 56.447 56.400 0.078 0.000 0.976 2 E CB 0.000 29.738 29.700 0.063 0.000 0.812 3 M N 1.874 121.553 119.600 0.132 0.000 2.175 3 M HA -0.008 4.473 4.480 0.001 0.000 0.264 3 M C 1.584 178.082 176.300 0.329 0.000 1.063 3 M CA 1.794 57.235 55.300 0.235 0.000 1.119 3 M CB -0.263 32.389 32.600 0.087 0.000 1.377 3 M HN 0.480 nan 8.290 nan 0.000 0.415 4 E N 1.168 121.487 120.200 0.199 0.000 2.106 4 E HA -0.148 4.203 4.350 0.001 0.000 0.192 4 E C 1.888 178.615 176.600 0.212 0.000 0.984 4 E CA 1.337 57.847 56.400 0.183 0.000 0.806 4 E CB 0.125 29.880 29.700 0.092 0.000 0.750 4 E HN 0.612 nan 8.360 nan 0.000 0.458 5 K N 0.280 120.775 120.400 0.159 0.000 2.062 5 K HA -0.137 4.183 4.320 0.001 0.000 0.205 5 K C 2.227 178.900 176.600 0.121 0.000 1.051 5 K CA 1.274 57.634 56.287 0.121 0.000 0.941 5 K CB -0.084 32.464 32.500 0.079 0.000 0.719 5 K HN 0.156 nan 8.250 nan 0.000 0.440 6 E N 0.689 120.979 120.200 0.149 0.000 2.077 6 E HA -0.219 4.132 4.350 0.001 0.000 0.193 6 E C 1.833 178.453 176.600 0.034 0.000 0.989 6 E CA 0.963 57.419 56.400 0.093 0.000 0.800 6 E CB -0.103 29.702 29.700 0.175 0.000 0.746 6 E HN 0.243 nan 8.360 nan 0.000 0.452 7 F N 1.896 121.882 119.950 0.060 0.000 2.102 7 F HA -0.156 4.372 4.527 0.001 0.000 0.298 7 F C 1.983 177.809 175.800 0.045 0.000 1.105 7 F CA 1.959 59.995 58.000 0.059 0.000 1.239 7 F CB -0.050 39.083 39.000 0.222 0.000 0.991 7 F HN 0.027 nan 8.300 nan 0.000 0.474 8 E N -0.417 119.943 120.200 0.266 0.000 2.153 8 E HA -0.279 4.072 4.350 0.001 0.000 0.194 8 E C 2.153 178.733 176.600 -0.034 0.000 0.988 8 E CA 1.167 57.651 56.400 0.141 0.000 0.811 8 E CB -0.364 29.437 29.700 0.168 0.000 0.746 8 E HN 0.609 nan 8.360 nan 0.000 0.466 9 Q N 0.790 120.548 119.800 -0.072 0.000 2.079 9 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 9 Q C 2.189 178.041 176.000 -0.247 0.000 0.974 9 Q CA 1.023 56.752 55.803 -0.125 0.000 0.840 9 Q CB 0.067 28.744 28.738 -0.102 0.000 0.898 9 Q HN 0.293 nan 8.270 nan 0.000 0.430 10 I N 0.644 120.957 120.570 -0.429 0.000 2.353 10 I HA -0.208 3.963 4.170 0.001 0.000 0.248 10 I C 1.703 177.443 176.117 -0.629 0.000 1.119 10 I CA 0.970 61.836 61.300 -0.724 0.000 1.417 10 I CB -0.179 36.964 38.000 -1.428 0.000 1.078 10 I HN 0.179 nan 8.210 nan 0.000 0.421 11 D N 1.116 121.250 120.400 -0.443 0.000 2.144 11 D HA -0.179 4.462 4.640 0.001 0.000 0.200 11 D C 2.208 178.446 176.300 -0.103 0.000 0.978 11 D CA 0.998 54.894 54.000 -0.174 0.000 0.833 11 D CB 0.017 40.703 40.800 -0.190 0.000 0.961 11 D HN 0.313 nan 8.370 nan 0.000 0.470 12 K N 0.105 120.437 120.400 -0.112 0.000 2.097 12 K HA -0.064 4.257 4.320 0.001 0.000 0.205 12 K C 1.584 178.138 176.600 -0.076 0.000 1.050 12 K CA 1.578 57.826 56.287 -0.066 0.000 0.938 12 K CB -0.179 32.289 32.500 -0.052 0.000 0.718 12 K HN 0.105 nan 8.250 nan 0.000 0.442 13 S N -0.238 115.389 115.700 -0.122 0.000 2.605 13 S HA 0.201 4.672 4.470 0.001 0.000 0.217 13 S C 1.039 175.572 174.600 -0.112 0.000 0.958 13 S CA 0.022 58.155 58.200 -0.112 0.000 0.919 13 S CB 0.005 63.125 63.200 -0.133 0.000 0.780 13 S HN 0.557 nan 8.310 nan 0.000 0.507 14 G N 2.225 110.961 108.800 -0.108 0.000 2.412 14 G HA2 -0.267 3.694 3.960 0.001 0.000 0.297 14 G HA3 -0.267 3.694 3.960 0.001 0.000 0.297 14 G C 0.294 175.147 174.900 -0.079 0.000 0.965 14 G CA 0.476 45.544 45.100 -0.054 0.000 1.134 14 G HN 1.324 nan 8.290 nan 0.000 0.511 15 S N -2.190 113.383 115.700 -0.211 0.000 2.581 15 S HA 0.286 4.757 4.470 0.001 0.000 0.245 15 S C 1.122 175.587 174.600 -0.226 0.000 1.115 15 S CA -0.064 58.022 58.200 -0.189 0.000 1.093 15 S CB -0.111 62.963 63.200 -0.208 0.000 0.853 15 S HN 0.494 nan 8.310 nan 0.000 0.479 16 W N 1.444 122.692 121.300 -0.086 0.000 2.402 16 W HA 0.109 4.770 4.660 0.001 0.000 0.286 16 W C 2.582 179.115 176.519 0.023 0.000 1.221 16 W CA 0.802 58.105 57.345 -0.070 0.000 1.257 16 W CB -0.215 29.180 29.460 -0.108 0.000 1.120 16 W HN 0.575 nan 8.180 nan 0.000 0.551 17 A N 0.504 123.460 122.820 0.227 0.000 1.877 17 A HA -0.128 4.193 4.320 0.001 0.000 0.216 17 A C 2.067 179.750 177.584 0.166 0.000 1.186 17 A CA 2.449 54.608 52.037 0.204 0.000 0.620 17 A CB -1.310 17.769 19.000 0.131 0.000 0.822 17 A HN 0.193 nan 8.150 nan 0.000 0.443 18 A N -0.094 122.771 122.820 0.073 0.000 1.902 18 A HA -0.055 4.266 4.320 0.001 0.000 0.217 18 A C 2.024 179.625 177.584 0.027 0.000 1.181 18 A CA 1.600 53.650 52.037 0.023 0.000 0.623 18 A CB -0.507 18.475 19.000 -0.030 0.000 0.818 18 A HN 0.410 nan 8.150 nan 0.000 0.443 19 I N -1.452 119.131 120.570 0.021 0.000 2.208 19 I HA -0.229 3.941 4.170 0.001 0.000 0.245 19 I C 2.420 178.637 176.117 0.165 0.000 1.097 19 I CA 1.648 62.969 61.300 0.035 0.000 1.363 19 I CB -1.460 36.498 38.000 -0.071 0.000 1.051 19 I HN 0.562 nan 8.210 nan 0.000 0.413 20 Y N 2.101 122.478 120.300 0.128 0.000 2.200 20 Y HA -0.207 4.344 4.550 0.001 0.000 0.290 20 Y C 2.668 178.633 175.900 0.107 0.000 1.137 20 Y CA 1.536 59.724 58.100 0.147 0.000 1.163 20 Y CB -0.328 38.229 38.460 0.162 0.000 0.988 20 Y HN 0.154 nan 8.280 nan 0.000 0.518 21 Q N 0.430 120.204 119.800 -0.044 0.000 2.170 21 Q HA -0.170 4.171 4.340 0.001 0.000 0.203 21 Q C 1.714 177.668 176.000 -0.076 0.000 0.976 21 Q CA 1.590 57.322 55.803 -0.119 0.000 0.858 21 Q CB -0.398 28.335 28.738 -0.009 0.000 0.907 21 Q HN 0.614 nan 8.270 nan 0.000 0.433 22 D N 0.230 120.610 120.400 -0.032 0.000 2.144 22 D HA -0.099 4.542 4.640 0.001 0.000 0.199 22 D C 2.007 178.316 176.300 0.016 0.000 0.984 22 D CA 0.678 54.672 54.000 -0.010 0.000 0.834 22 D CB -0.076 40.716 40.800 -0.013 0.000 0.955 22 D HN 0.283 nan 8.370 nan 0.000 0.465 23 I N 0.765 121.325 120.570 -0.016 0.000 2.252 23 I HA -0.222 3.949 4.170 0.001 0.000 0.245 23 I C 2.582 178.666 176.117 -0.055 0.000 1.102 23 I CA 0.904 62.201 61.300 -0.005 0.000 1.385 23 I CB -0.087 37.934 38.000 0.034 0.000 1.064 23 I HN -0.108 nan 8.210 nan 0.000 0.414 24 R N -0.480 119.916 120.500 -0.174 0.000 2.105 24 R HA -0.218 4.123 4.340 0.001 0.000 0.239 24 R C 2.447 178.719 176.300 -0.047 0.000 1.135 24 R CA 1.343 57.355 56.100 -0.147 0.000 0.967 24 R CB -0.588 29.572 30.300 -0.232 0.000 0.861 24 R HN 0.483 nan 8.270 nan 0.000 0.442 25 H N 1.131 120.145 119.070 -0.092 0.000 2.357 25 H HA -0.080 4.477 4.556 0.002 0.000 0.301 25 H C 1.063 176.359 175.328 -0.054 0.000 1.082 25 H CA 1.571 57.581 56.048 -0.063 0.000 1.342 25 H CB 0.356 30.087 29.762 -0.053 0.000 1.389 25 H HN 0.299 nan 8.280 nan 0.000 0.511 26 E N 0.350 120.605 120.200 0.091 0.000 2.442 26 E HA 0.190 4.541 4.350 0.001 0.000 0.195 26 E C 0.781 177.363 176.600 -0.029 0.000 1.030 26 E CA 0.108 56.533 56.400 0.041 0.000 0.869 26 E CB 0.300 30.047 29.700 0.078 0.000 0.857 26 E HN 0.379 nan 8.360 nan 0.000 0.505 27 A N 1.528 124.330 122.820 -0.030 0.000 2.561 27 A HA 0.056 4.377 4.320 0.001 0.000 0.234 27 A C 0.478 178.011 177.584 -0.086 0.000 1.055 27 A CA -0.040 51.986 52.037 -0.019 0.000 0.756 27 A CB 0.258 19.265 19.000 0.012 0.000 0.986 27 A HN 0.070 nan 8.150 nan 0.000 0.505 28 S N 0.466 116.108 115.700 -0.095 0.000 2.576 28 S HA 0.290 4.761 4.470 0.001 0.000 0.272 28 S C -0.083 174.284 174.600 -0.389 0.000 1.352 28 S CA 0.283 58.289 58.200 -0.323 0.000 1.021 28 S CB 0.498 63.524 63.200 -0.290 0.000 0.887 28 S HN 0.781 nan 8.310 nan 0.000 0.542 29 D N 0.291 120.233 120.400 -0.764 0.000 2.736 29 D HA 0.552 5.193 4.640 0.001 0.000 0.243 29 D C -1.522 174.241 176.300 -0.894 0.000 1.304 29 D CA -0.319 53.353 54.000 -0.547 0.000 0.934 29 D CB 0.412 41.035 40.800 -0.294 0.000 1.382 29 D HN 0.201 nan 8.370 nan 0.000 0.571 30 F N 2.752 122.412 119.950 -0.484 0.000 2.620 30 F HA 0.600 5.128 4.527 0.001 0.000 0.320 30 F C -1.823 173.956 175.800 -0.035 0.000 1.069 30 F CA -1.829 55.934 58.000 -0.393 0.000 0.953 30 F CB 1.550 40.133 39.000 -0.694 0.000 1.322 30 F HN 0.101 nan 8.300 nan 0.000 0.479 31 P HA 0.173 nan 4.420 nan 0.000 0.275 31 P C -0.768 176.710 177.300 0.296 0.000 1.228 31 P CA -0.217 63.017 63.100 0.224 0.000 0.786 31 P CB 1.028 32.815 31.700 0.146 0.000 0.927 32 C N 2.797 122.234 119.300 0.228 0.000 2.814 32 C HA 0.293 4.754 4.460 0.001 0.000 0.242 32 C C 1.998 177.044 174.990 0.093 0.000 1.704 32 C CA -0.300 58.831 59.018 0.189 0.000 1.608 32 C CB -1.293 26.550 27.740 0.172 0.000 2.939 32 C HN 0.659 nan 8.230 nan 0.000 0.512 33 R N 0.734 121.282 120.500 0.081 0.000 2.091 33 R HA -0.097 4.244 4.340 0.001 0.000 0.238 33 R C 2.069 178.361 176.300 -0.014 0.000 1.136 33 R CA 1.573 57.693 56.100 0.033 0.000 0.959 33 R CB -0.323 30.000 30.300 0.038 0.000 0.856 33 R HN 0.492 nan 8.270 nan 0.000 0.437 34 V N 0.655 120.566 119.914 -0.005 0.000 2.261 34 V HA -0.268 3.853 4.120 0.001 0.000 0.246 34 V C 2.323 178.246 176.094 -0.284 0.000 1.047 34 V CA 2.028 64.286 62.300 -0.070 0.000 1.015 34 V CB -0.924 30.921 31.823 0.036 0.000 0.642 34 V HN 0.468 nan 8.190 nan 0.000 0.446 35 A N -0.768 121.884 122.820 -0.280 0.000 1.986 35 A HA -0.219 4.102 4.320 0.001 0.000 0.220 35 A C 2.112 179.495 177.584 -0.335 0.000 1.171 35 A CA 1.675 53.395 52.037 -0.528 0.000 0.640 35 A CB -0.367 18.606 19.000 -0.045 0.000 0.811 35 A HN 0.394 nan 8.150 nan 0.000 0.451 36 K N -0.355 119.948 120.400 -0.162 0.000 2.444 36 K HA 0.249 4.570 4.320 0.001 0.000 0.193 36 K C 0.130 176.671 176.600 -0.097 0.000 1.024 36 K CA -0.058 56.171 56.287 -0.096 0.000 1.077 36 K CB -0.373 32.108 32.500 -0.032 0.000 0.833 36 K HN 0.498 nan 8.250 nan 0.000 0.517 37 L N 1.831 122.971 121.223 -0.138 0.000 2.456 37 L HA 0.014 4.355 4.340 0.001 0.000 0.272 37 L C -1.174 175.643 176.870 -0.089 0.000 1.189 37 L CA -1.247 53.534 54.840 -0.098 0.000 0.846 37 L CB 0.160 42.156 42.059 -0.104 0.000 1.111 37 L HN -0.120 nan 8.230 nan 0.000 0.475 38 P HA -0.240 nan 4.420 nan 0.000 0.216 38 P C 1.170 178.449 177.300 -0.035 0.000 1.154 38 P CA 1.514 64.592 63.100 -0.036 0.000 0.865 38 P CB 0.064 31.751 31.700 -0.021 0.000 0.789 39 K N -1.492 118.886 120.400 -0.036 0.000 2.362 39 K HA -0.057 4.264 4.320 0.001 0.000 0.200 39 K C 1.037 177.621 176.600 -0.026 0.000 1.046 39 K CA 1.311 57.585 56.287 -0.021 0.000 0.952 39 K CB -0.538 31.955 32.500 -0.012 0.000 0.753 39 K HN 0.086 nan 8.250 nan 0.000 0.466 40 N N 1.257 119.908 118.700 -0.082 0.000 2.230 40 N HA 0.007 4.748 4.740 0.001 0.000 0.202 40 N C 0.868 176.339 175.510 -0.065 0.000 1.119 40 N CA 0.193 53.179 53.050 -0.106 0.000 0.851 40 N CB 0.610 38.855 38.487 -0.403 0.000 0.990 40 N HN 0.338 nan 8.380 nan 0.000 0.497 41 K N 1.878 122.252 120.400 -0.043 0.000 2.044 41 K HA -0.150 4.171 4.320 0.001 0.000 0.210 41 K C 1.076 177.681 176.600 0.007 0.000 1.049 41 K CA 1.626 57.901 56.287 -0.021 0.000 0.927 41 K CB 0.072 32.564 32.500 -0.014 0.000 0.713 41 K HN 0.169 nan 8.250 nan 0.000 0.443 42 N N 0.224 118.937 118.700 0.021 0.000 2.434 42 N HA -0.075 4.666 4.740 0.001 0.000 0.196 42 N C 0.527 176.074 175.510 0.061 0.000 1.183 42 N CA 0.451 53.519 53.050 0.031 0.000 0.849 42 N CB 0.109 38.615 38.487 0.030 0.000 0.992 42 N HN 0.199 nan 8.380 nan 0.000 0.460 43 R N -0.808 119.752 120.500 0.101 0.000 2.397 43 R HA 0.233 4.573 4.340 0.001 0.000 0.241 43 R C -0.540 175.860 176.300 0.166 0.000 0.914 43 R CA -0.213 55.990 56.100 0.172 0.000 1.071 43 R CB 0.170 30.653 30.300 0.305 0.000 1.116 43 R HN 0.170 nan 8.270 nan 0.000 0.524 44 N N 0.938 119.700 118.700 0.104 0.000 2.392 44 N HA 0.129 4.869 4.740 0.001 0.000 0.283 44 N C 0.175 175.668 175.510 -0.029 0.000 1.003 44 N CA -0.216 52.879 53.050 0.074 0.000 0.892 44 N CB 2.202 40.742 38.487 0.088 0.000 1.193 44 N HN 0.009 nan 8.380 nan 0.000 0.487 45 R N 1.870 122.308 120.500 -0.103 0.000 2.090 45 R HA 0.016 4.357 4.340 0.001 0.000 0.228 45 R C -0.377 175.597 176.300 -0.543 0.000 1.110 45 R CA 1.306 57.199 56.100 -0.345 0.000 0.973 45 R CB 0.216 30.255 30.300 -0.435 0.000 0.869 45 R HN 0.483 nan 8.270 nan 0.000 0.440 46 Y N -0.367 119.946 120.300 0.022 0.000 2.350 46 Y HA 0.308 4.859 4.550 0.002 0.000 0.338 46 Y C 0.782 176.697 175.900 0.025 0.000 0.961 46 Y CA -1.063 57.051 58.100 0.024 0.000 1.100 46 Y CB 1.543 40.016 38.460 0.021 0.000 1.179 46 Y HN -0.146 nan 8.280 nan 0.000 0.454 47 R N 0.889 121.485 120.500 0.160 0.000 2.117 47 R HA -0.172 4.169 4.340 0.001 0.000 0.243 47 R C -0.020 176.338 176.300 0.096 0.000 1.143 47 R CA 2.242 58.401 56.100 0.098 0.000 0.968 47 R CB 0.120 30.466 30.300 0.077 0.000 0.863 47 R HN 0.747 nan 8.270 nan 0.000 0.444 48 D N -0.294 120.175 120.400 0.115 0.000 2.339 48 D HA 0.076 4.717 4.640 0.001 0.000 0.217 48 D C -0.417 175.921 176.300 0.065 0.000 1.050 48 D CA 0.262 54.309 54.000 0.078 0.000 0.856 48 D CB 0.802 41.641 40.800 0.064 0.000 0.922 48 D HN -0.019 nan 8.370 nan 0.000 0.518 49 V N 1.045 121.015 119.914 0.093 0.000 2.326 49 V HA 0.397 4.518 4.120 0.001 0.000 0.281 49 V C -0.095 176.032 176.094 0.054 0.000 1.015 49 V CA -0.398 61.934 62.300 0.052 0.000 0.823 49 V CB 1.532 33.392 31.823 0.061 0.000 1.009 49 V HN -0.117 nan 8.190 nan 0.000 0.436 50 S N 6.330 122.028 115.700 -0.002 0.000 2.569 50 S HA 0.684 5.155 4.470 0.001 0.000 0.280 50 S C -2.937 171.603 174.600 -0.101 0.000 1.111 50 S CA -1.137 57.072 58.200 0.014 0.000 0.887 50 S CB 2.852 66.082 63.200 0.049 0.000 1.095 50 S HN 0.585 nan 8.310 nan 0.000 0.476 51 P HA 0.407 nan 4.420 nan 0.000 0.284 51 P C -1.037 176.235 177.300 -0.047 0.000 1.253 51 P CA -0.485 62.539 63.100 -0.127 0.000 0.800 51 P CB 0.269 31.952 31.700 -0.028 0.000 0.961 52 F N 1.388 121.359 119.950 0.035 0.000 2.506 52 F HA 0.023 4.550 4.527 0.001 0.000 0.351 52 F C 1.937 177.718 175.800 -0.033 0.000 1.136 52 F CA 0.309 58.327 58.000 0.029 0.000 1.298 52 F CB -0.394 38.603 39.000 -0.005 0.000 1.145 52 F HN 0.310 nan 8.300 nan 0.000 0.593 53 D N 0.414 120.958 120.400 0.241 0.000 2.123 53 D HA -0.231 4.410 4.640 0.001 0.000 0.196 53 D C 2.017 178.370 176.300 0.089 0.000 0.992 53 D CA 2.160 56.247 54.000 0.145 0.000 0.833 53 D CB -0.475 40.409 40.800 0.140 0.000 0.954 53 D HN 0.804 nan 8.370 nan 0.000 0.455 54 H N 0.036 119.141 119.070 0.058 0.000 2.491 54 H HA 0.038 4.595 4.556 0.002 0.000 0.290 54 H C 1.351 176.706 175.328 0.046 0.000 1.050 54 H CA 1.712 57.750 56.048 -0.016 0.000 1.309 54 H CB -0.081 29.564 29.762 -0.194 0.000 1.392 54 H HN 0.058 nan 8.280 nan 0.000 0.554 55 S N -0.060 115.391 115.700 -0.416 0.000 2.701 55 S HA 0.153 4.624 4.470 0.001 0.000 0.242 55 S C 0.668 175.244 174.600 -0.040 0.000 1.025 55 S CA -0.775 57.330 58.200 -0.159 0.000 1.016 55 S CB 0.044 63.157 63.200 -0.145 0.000 0.977 55 S HN 0.614 nan 8.310 nan 0.000 0.546 56 R N 1.266 121.749 120.500 -0.029 0.000 2.694 56 R HA 0.349 4.690 4.340 0.001 0.000 0.268 56 R C -0.331 175.957 176.300 -0.020 0.000 1.061 56 R CA -0.510 55.582 56.100 -0.013 0.000 1.133 56 R CB 0.170 30.493 30.300 0.037 0.000 1.020 56 R HN 0.126 nan 8.270 nan 0.000 0.475 57 I N 2.548 123.080 120.570 -0.063 0.000 2.371 57 I HA 0.130 4.301 4.170 0.001 0.000 0.290 57 I C 0.344 176.417 176.117 -0.072 0.000 1.028 57 I CA -0.279 60.980 61.300 -0.069 0.000 1.345 57 I CB 1.087 39.019 38.000 -0.114 0.000 1.407 57 I HN 0.640 nan 8.210 nan 0.000 0.501 58 K N 6.865 127.259 120.400 -0.011 0.000 2.211 58 K HA 0.503 4.824 4.320 0.001 0.000 0.275 58 K C -0.556 176.064 176.600 0.034 0.000 1.024 58 K CA -0.676 55.625 56.287 0.023 0.000 0.887 58 K CB 1.618 34.166 32.500 0.080 0.000 1.084 58 K HN 0.420 nan 8.250 nan 0.000 0.463 59 L N 3.372 124.585 121.223 -0.016 0.000 2.426 59 L HA 0.111 4.452 4.340 0.001 0.000 0.271 59 L C 0.584 177.532 176.870 0.129 0.000 1.169 59 L CA -0.220 54.601 54.840 -0.031 0.000 0.836 59 L CB 0.182 42.191 42.059 -0.082 0.000 1.112 59 L HN 0.586 nan 8.230 nan 0.000 0.465 60 H N 3.150 122.226 119.070 0.011 0.000 2.970 60 H HA 0.125 4.681 4.556 0.001 0.000 0.226 60 H C -0.423 174.921 175.328 0.027 0.000 1.909 60 H CA -0.461 55.602 56.048 0.025 0.000 1.388 60 H CB -0.037 29.752 29.762 0.045 0.000 1.773 60 H HN 0.503 nan 8.280 nan 0.000 0.559 61 Q N -0.174 119.702 119.800 0.126 0.000 2.340 61 Q HA 0.244 4.585 4.340 0.001 0.000 0.276 61 Q C -0.288 175.744 176.000 0.053 0.000 1.048 61 Q CA -0.896 54.954 55.803 0.078 0.000 0.832 61 Q CB 1.670 30.446 28.738 0.064 0.000 1.373 61 Q HN 0.274 nan 8.270 nan 0.000 0.409 62 E N 1.275 121.501 120.200 0.044 0.000 2.107 62 E HA -0.193 4.158 4.350 0.001 0.000 0.191 62 E C 0.510 177.129 176.600 0.031 0.000 0.982 62 E CA 1.421 57.840 56.400 0.033 0.000 0.809 62 E CB 0.151 29.867 29.700 0.028 0.000 0.756 62 E HN 0.776 nan 8.360 nan 0.000 0.459 63 D N 0.900 121.320 120.400 0.034 0.000 2.137 63 D HA -0.154 4.486 4.640 0.001 0.000 0.193 63 D C 0.384 176.701 176.300 0.028 0.000 0.993 63 D CA 1.167 55.187 54.000 0.032 0.000 0.846 63 D CB 0.179 41.004 40.800 0.041 0.000 0.990 63 D HN -0.068 nan 8.370 nan 0.000 0.448 64 N N -0.854 117.858 118.700 0.020 0.000 2.572 64 N HA 0.083 4.824 4.740 0.001 0.000 0.287 64 N C -1.448 174.053 175.510 -0.015 0.000 1.136 64 N CA -0.391 52.667 53.050 0.013 0.000 0.900 64 N CB 1.450 39.943 38.487 0.011 0.000 1.484 64 N HN 0.071 nan 8.380 nan 0.000 0.526 65 D N 1.746 122.156 120.400 0.017 0.000 2.328 65 D HA -0.036 4.605 4.640 0.001 0.000 0.226 65 D C 0.013 176.306 176.300 -0.010 0.000 1.066 65 D CA 0.039 54.042 54.000 0.005 0.000 0.861 65 D CB -0.474 40.352 40.800 0.043 0.000 0.912 65 D HN 0.427 nan 8.370 nan 0.000 0.521 66 Y N 0.966 121.199 120.300 -0.111 0.000 2.336 66 Y HA 0.443 4.994 4.550 0.001 0.000 0.335 66 Y C -0.572 175.242 175.900 -0.143 0.000 1.046 66 Y CA -0.926 57.116 58.100 -0.096 0.000 1.198 66 Y CB 0.473 38.895 38.460 -0.063 0.000 1.182 66 Y HN 0.004 nan 8.280 nan 0.000 0.502 67 I N 5.982 125.966 120.570 -0.977 0.000 2.865 67 I HA 0.299 4.470 4.170 0.001 0.000 0.302 67 I C -1.033 174.404 176.117 -1.132 0.000 1.140 67 I CA -1.036 59.712 61.300 -0.921 0.000 1.021 67 I CB 1.761 39.517 38.000 -0.407 0.000 1.233 67 I HN 0.647 nan 8.210 nan 0.000 0.427 68 N N 5.843 124.145 118.700 -0.664 0.000 2.671 68 N HA 0.436 5.177 4.740 0.001 0.000 0.274 68 N C -1.222 174.176 175.510 -0.186 0.000 1.188 68 N CA 0.255 53.135 53.050 -0.283 0.000 1.065 68 N CB 0.046 38.518 38.487 -0.024 0.000 1.415 68 N HN 0.661 nan 8.380 nan 0.000 0.511 69 A N 1.406 124.109 122.820 -0.195 0.000 2.589 69 A HA 0.632 4.953 4.320 0.001 0.000 0.296 69 A C -1.005 176.521 177.584 -0.097 0.000 1.062 69 A CA -0.656 51.305 52.037 -0.126 0.000 0.686 69 A CB 1.129 20.041 19.000 -0.146 0.000 1.282 69 A HN 0.328 nan 8.150 nan 0.000 0.404 70 S N 1.441 117.108 115.700 -0.055 0.000 2.542 70 S HA 0.651 5.122 4.470 0.001 0.000 0.293 70 S C -0.900 173.704 174.600 0.007 0.000 1.089 70 S CA -0.624 57.564 58.200 -0.021 0.000 0.961 70 S CB 1.651 64.847 63.200 -0.007 0.000 1.062 70 S HN 0.849 nan 8.310 nan 0.000 0.483 71 L N 3.657 124.892 121.223 0.021 0.000 2.255 71 L HA 0.506 4.847 4.340 0.001 0.000 0.289 71 L C -1.483 175.369 176.870 -0.030 0.000 1.046 71 L CA -0.471 54.368 54.840 -0.001 0.000 0.816 71 L CB 0.012 42.064 42.059 -0.011 0.000 1.197 71 L HN 0.569 nan 8.230 nan 0.000 0.427 72 I N 5.767 126.303 120.570 -0.056 0.000 2.269 72 I HA 0.207 4.378 4.170 0.001 0.000 0.293 72 I C 0.455 176.339 176.117 -0.389 0.000 1.106 72 I CA 0.096 61.269 61.300 -0.212 0.000 1.248 72 I CB 0.543 38.581 38.000 0.064 0.000 1.444 72 I HN 0.468 nan 8.210 nan 0.000 0.497 73 K N 6.997 126.865 120.400 -0.888 0.000 2.266 73 K HA 0.385 4.706 4.320 0.001 0.000 0.274 73 K C -0.640 175.668 176.600 -0.488 0.000 1.090 73 K CA -0.491 55.469 56.287 -0.545 0.000 0.925 73 K CB 0.446 32.734 32.500 -0.353 0.000 1.225 73 K HN 0.305 nan 8.250 nan 0.000 0.458 74 M N 4.042 123.515 119.600 -0.213 0.000 2.497 74 M HA 0.039 4.520 4.480 0.001 0.000 0.336 74 M C 0.983 177.268 176.300 -0.026 0.000 1.378 74 M CA 0.234 55.502 55.300 -0.054 0.000 1.375 74 M CB 0.231 32.859 32.600 0.046 0.000 1.337 74 M HN 0.755 nan 8.290 nan 0.000 0.461 75 E N 2.801 123.008 120.200 0.012 0.000 2.049 75 E HA -0.267 4.084 4.350 0.001 0.000 0.198 75 E C 1.521 178.133 176.600 0.020 0.000 1.007 75 E CA 2.176 58.589 56.400 0.023 0.000 0.809 75 E CB 0.188 29.926 29.700 0.062 0.000 0.749 75 E HN 0.769 nan 8.360 nan 0.000 0.450 76 E N -0.283 119.940 120.200 0.038 0.000 2.051 76 E HA -0.202 4.149 4.350 0.001 0.000 0.192 76 E C 1.913 178.524 176.600 0.018 0.000 0.991 76 E CA 1.132 57.550 56.400 0.031 0.000 0.799 76 E CB -0.220 29.506 29.700 0.043 0.000 0.748 76 E HN 0.351 nan 8.360 nan 0.000 0.449 77 A N 0.201 123.034 122.820 0.021 0.000 2.067 77 A HA -0.134 4.187 4.320 0.001 0.000 0.219 77 A C 0.907 178.480 177.584 -0.019 0.000 1.158 77 A CA 1.154 53.197 52.037 0.011 0.000 0.661 77 A CB -0.216 18.803 19.000 0.033 0.000 0.801 77 A HN 0.469 nan 8.150 nan 0.000 0.452 78 Q N -1.946 117.835 119.800 -0.031 0.000 2.478 78 Q HA -0.198 4.143 4.340 0.001 0.000 0.286 78 Q C -0.053 175.890 176.000 -0.096 0.000 1.299 78 Q CA 1.062 56.833 55.803 -0.055 0.000 0.826 78 Q CB -1.371 27.341 28.738 -0.042 0.000 1.199 78 Q HN 0.782 nan 8.270 nan 0.000 0.451 79 R N -0.156 120.264 120.500 -0.133 0.000 2.604 79 R HA 0.625 4.966 4.340 0.001 0.000 0.281 79 R C -1.354 174.735 176.300 -0.352 0.000 1.020 79 R CA -0.353 55.596 56.100 -0.253 0.000 0.899 79 R CB 1.921 32.048 30.300 -0.288 0.000 1.205 79 R HN 0.044 nan 8.270 nan 0.000 0.450 80 S N 2.108 117.554 115.700 -0.422 0.000 2.532 80 S HA 0.633 5.104 4.470 0.001 0.000 0.301 80 S C -1.678 172.629 174.600 -0.489 0.000 1.083 80 S CA -0.469 57.515 58.200 -0.359 0.000 1.025 80 S CB 1.036 64.116 63.200 -0.200 0.000 1.056 80 S HN 0.434 nan 8.310 nan 0.000 0.494 81 Y N 0.384 120.650 120.300 -0.058 0.000 2.512 81 Y HA 0.570 5.121 4.550 0.001 0.000 0.348 81 Y C -0.282 175.596 175.900 -0.036 0.000 0.990 81 Y CA -1.008 57.081 58.100 -0.017 0.000 1.033 81 Y CB 0.865 39.344 38.460 0.032 0.000 1.259 81 Y HN 0.429 nan 8.280 nan 0.000 0.461 82 I N 4.222 124.863 120.570 0.118 0.000 2.312 82 I HA 0.250 4.420 4.170 0.001 0.000 0.290 82 I C -1.127 175.022 176.117 0.054 0.000 1.008 82 I CA -0.540 60.785 61.300 0.042 0.000 1.226 82 I CB 0.737 38.718 38.000 -0.032 0.000 1.371 82 I HN 0.304 nan 8.210 nan 0.000 0.468 83 L N 6.256 127.502 121.223 0.038 0.000 2.282 83 L HA 0.572 4.913 4.340 0.001 0.000 0.288 83 L C 0.206 177.076 176.870 0.000 0.000 1.033 83 L CA 0.212 55.067 54.840 0.024 0.000 0.807 83 L CB 1.653 43.721 42.059 0.014 0.000 1.209 83 L HN 0.537 nan 8.230 nan 0.000 0.423 84 T N 1.635 116.201 114.554 0.019 0.000 2.865 84 T HA 0.465 4.816 4.350 0.001 0.000 0.294 84 T C -0.957 173.749 174.700 0.010 0.000 1.119 84 T CA -0.673 61.425 62.100 -0.003 0.000 1.007 84 T CB 1.349 70.213 68.868 -0.005 0.000 1.225 84 T HN 0.656 nan 8.240 nan 0.000 0.515 85 Q N 1.060 120.844 119.800 -0.027 0.000 2.443 85 Q HA 0.508 4.849 4.340 0.001 0.000 0.232 85 Q C 0.615 176.522 176.000 -0.155 0.000 1.026 85 Q CA -0.677 55.112 55.803 -0.024 0.000 0.924 85 Q CB 0.052 28.788 28.738 -0.004 0.000 1.256 85 Q HN 0.794 nan 8.270 nan 0.000 0.519 86 G N 2.412 111.146 108.800 -0.111 0.000 2.192 86 G HA2 0.170 4.131 3.960 0.001 0.000 0.258 86 G HA3 0.170 4.131 3.960 0.001 0.000 0.258 86 G C -2.309 172.395 174.900 -0.326 0.000 1.185 86 G CA -0.766 44.172 45.100 -0.269 0.000 0.976 86 G HN 0.473 nan 8.290 nan 0.000 0.446 87 P HA 0.051 nan 4.420 nan 0.000 0.265 87 P C 0.229 177.403 177.300 -0.211 0.000 1.187 87 P CA 0.119 62.951 63.100 -0.447 0.000 0.766 87 P CB 0.673 31.901 31.700 -0.787 0.000 0.820 88 L N 5.696 126.839 121.223 -0.134 0.000 2.431 88 L HA 0.328 4.669 4.340 0.001 0.000 0.260 88 L C -1.209 175.634 176.870 -0.045 0.000 1.098 88 L CA -2.020 52.775 54.840 -0.075 0.000 0.800 88 L CB 0.614 42.640 42.059 -0.055 0.000 1.210 88 L HN 0.267 nan 8.230 nan 0.000 0.465 89 P HA -0.150 nan 4.420 nan 0.000 0.218 89 P C 0.540 177.840 177.300 0.000 0.000 1.146 89 P CA 1.190 64.292 63.100 0.003 0.000 0.813 89 P CB 0.022 31.721 31.700 -0.001 0.000 0.778 90 N N -2.027 116.660 118.700 -0.022 0.000 2.299 90 N HA -0.001 4.740 4.740 0.001 0.000 0.187 90 N C 0.721 176.133 175.510 -0.163 0.000 1.099 90 N CA 0.895 53.917 53.050 -0.047 0.000 0.867 90 N CB -0.790 37.695 38.487 -0.004 0.000 0.974 90 N HN 0.144 nan 8.380 nan 0.000 0.477 91 T N -3.809 110.664 114.554 -0.136 0.000 3.132 91 T HA 0.251 4.602 4.350 0.001 0.000 0.274 91 T C 1.407 175.992 174.700 -0.192 0.000 1.011 91 T CA -0.328 61.653 62.100 -0.197 0.000 0.899 91 T CB -0.913 67.994 68.868 0.065 0.000 1.089 91 T HN 0.096 nan 8.240 nan 0.000 0.543 92 C N 1.362 120.573 119.300 -0.148 0.000 2.440 92 C HA 0.205 4.665 4.460 0.001 0.000 0.278 92 C C 3.051 177.852 174.990 -0.316 0.000 1.295 92 C CA 0.813 59.748 59.018 -0.137 0.000 1.738 92 C CB -1.278 26.551 27.740 0.148 0.000 1.987 92 C HN 0.772 nan 8.230 nan 0.000 0.492 93 G N -0.351 108.293 108.800 -0.260 0.000 2.418 93 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 93 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 93 G C 1.113 175.963 174.900 -0.083 0.000 1.158 93 G CA 0.901 45.871 45.100 -0.216 0.000 0.771 93 G HN 0.731 nan 8.290 nan 0.000 0.545 94 H N -1.095 117.943 119.070 -0.053 0.000 2.319 94 H HA -0.089 4.468 4.556 0.001 0.000 0.299 94 H C 2.245 177.493 175.328 -0.134 0.000 1.092 94 H CA 1.173 57.178 56.048 -0.071 0.000 1.302 94 H CB -0.200 29.522 29.762 -0.066 0.000 1.373 94 H HN 0.355 nan 8.280 nan 0.000 0.497 95 F N 0.576 120.386 119.950 -0.233 0.000 2.065 95 F HA -0.279 4.248 4.527 0.001 0.000 0.298 95 F C 1.673 177.191 175.800 -0.471 0.000 1.112 95 F CA 1.585 59.301 58.000 -0.472 0.000 1.212 95 F CB -0.535 37.998 39.000 -0.779 0.000 0.975 95 F HN 0.132 nan 8.300 nan 0.000 0.476 96 W N 0.703 121.894 121.300 -0.180 0.000 2.425 96 W HA -0.068 4.592 4.660 0.000 0.000 0.277 96 W C 2.531 178.981 176.519 -0.116 0.000 1.231 96 W CA 0.989 58.219 57.345 -0.192 0.000 1.248 96 W CB -0.436 28.903 29.460 -0.202 0.000 1.117 96 W HN 0.153 nan 8.180 nan 0.000 0.568 97 E N 0.782 121.026 120.200 0.074 0.000 2.106 97 E HA -0.271 4.080 4.350 0.001 0.000 0.192 97 E C 2.128 178.728 176.600 0.001 0.000 0.984 97 E CA 1.450 57.894 56.400 0.075 0.000 0.806 97 E CB -0.292 29.439 29.700 0.052 0.000 0.750 97 E HN 0.317 nan 8.360 nan 0.000 0.458 98 M N 0.321 119.835 119.600 -0.143 0.000 2.086 98 M HA -0.157 4.324 4.480 0.001 0.000 0.261 98 M C 2.073 178.243 176.300 -0.217 0.000 1.067 98 M CA 1.392 56.553 55.300 -0.232 0.000 1.116 98 M CB 0.014 32.414 32.600 -0.333 0.000 1.348 98 M HN 0.051 nan 8.290 nan 0.000 0.407 99 V N 0.148 119.900 119.914 -0.270 0.000 2.332 99 V HA -0.319 3.802 4.120 0.001 0.000 0.248 99 V C 2.159 178.265 176.094 0.020 0.000 1.055 99 V CA 2.265 64.471 62.300 -0.157 0.000 1.038 99 V CB -1.163 30.610 31.823 -0.083 0.000 0.651 99 V HN 0.770 nan 8.190 nan 0.000 0.450 100 W N 1.288 122.568 121.300 -0.033 0.000 2.380 100 W HA -0.153 4.509 4.660 0.003 0.000 0.317 100 W C 2.393 178.882 176.519 -0.050 0.000 1.196 100 W CA 2.022 59.363 57.345 -0.007 0.000 1.307 100 W CB -0.252 29.221 29.460 0.021 0.000 1.157 100 W HN 0.356 nan 8.180 nan 0.000 0.483 101 E N -0.132 120.113 120.200 0.076 0.000 2.118 101 E HA -0.260 4.091 4.350 0.001 0.000 0.195 101 E C 1.935 178.438 176.600 -0.162 0.000 0.992 101 E CA 1.142 57.484 56.400 -0.096 0.000 0.804 101 E CB -0.309 29.158 29.700 -0.389 0.000 0.741 101 E HN 0.225 nan 8.360 nan 0.000 0.458 102 Q N 0.257 119.960 119.800 -0.163 0.000 2.444 102 Q HA 0.033 4.374 4.340 0.001 0.000 0.206 102 Q C 0.089 176.013 176.000 -0.127 0.000 0.948 102 Q CA 0.311 56.037 55.803 -0.129 0.000 0.946 102 Q CB 0.291 28.950 28.738 -0.131 0.000 1.027 102 Q HN 0.227 nan 8.270 nan 0.000 0.513 103 K N 0.210 120.497 120.400 -0.188 0.000 3.129 103 K HA -0.107 4.214 4.320 0.001 0.000 0.273 103 K C -0.537 175.991 176.600 -0.120 0.000 1.123 103 K CA 0.355 56.519 56.287 -0.205 0.000 0.800 103 K CB -1.867 30.537 32.500 -0.160 0.000 1.238 103 K HN 0.072 nan 8.250 nan 0.000 0.492 104 S N 0.436 116.076 115.700 -0.100 0.000 2.572 104 S HA 0.124 4.595 4.470 0.001 0.000 0.279 104 S C 1.251 175.814 174.600 -0.061 0.000 1.341 104 S CA -0.650 57.515 58.200 -0.058 0.000 1.043 104 S CB 1.590 64.756 63.200 -0.056 0.000 0.887 104 S HN 0.275 nan 8.310 nan 0.000 0.516 105 R N 1.026 121.475 120.500 -0.084 0.000 2.279 105 R HA 0.191 4.532 4.340 0.001 0.000 0.195 105 R C 0.569 176.866 176.300 -0.004 0.000 0.905 105 R CA 0.337 56.337 56.100 -0.166 0.000 1.044 105 R CB 0.207 30.165 30.300 -0.569 0.000 1.056 105 R HN 0.737 nan 8.270 nan 0.000 0.535 106 G N 0.087 108.931 108.800 0.074 0.000 2.563 106 G HA2 0.522 4.483 3.960 0.001 0.000 0.302 106 G HA3 0.522 4.483 3.960 0.001 0.000 0.302 106 G C -1.684 173.340 174.900 0.207 0.000 1.301 106 G CA -0.316 44.912 45.100 0.214 0.000 0.965 106 G HN -0.044 nan 8.290 nan 0.000 0.480 107 V N 1.265 121.345 119.914 0.276 0.000 2.483 107 V HA 0.427 4.548 4.120 0.001 0.000 0.297 107 V C -0.409 175.773 176.094 0.147 0.000 1.027 107 V CA -0.647 61.797 62.300 0.240 0.000 0.855 107 V CB 1.703 33.772 31.823 0.410 0.000 0.995 107 V HN 0.576 nan 8.190 nan 0.000 0.424 108 V N 6.363 126.304 119.914 0.044 0.000 2.347 108 V HA 0.480 4.601 4.120 0.001 0.000 0.280 108 V C -0.017 175.894 176.094 -0.304 0.000 1.021 108 V CA -0.314 61.929 62.300 -0.094 0.000 0.847 108 V CB 1.495 33.141 31.823 -0.294 0.000 0.990 108 V HN 0.897 nan 8.190 nan 0.000 0.444 109 M N 5.932 125.302 119.600 -0.383 0.000 2.167 109 M HA 0.491 4.972 4.480 0.001 0.000 0.333 109 M C -0.392 175.724 176.300 -0.307 0.000 1.030 109 M CA -0.410 54.495 55.300 -0.659 0.000 0.963 109 M CB 1.126 33.352 32.600 -0.625 0.000 1.589 109 M HN 0.572 nan 8.290 nan 0.000 0.431 110 L N 3.835 124.821 121.223 -0.395 0.000 2.667 110 L HA 0.290 4.631 4.340 0.001 0.000 0.232 110 L C -0.140 176.628 176.870 -0.169 0.000 1.138 110 L CA -0.281 54.394 54.840 -0.275 0.000 0.921 110 L CB -0.666 41.059 42.059 -0.557 0.000 1.180 110 L HN 0.740 nan 8.230 nan 0.000 0.487 111 N N -0.932 117.741 118.700 -0.045 0.000 2.509 111 N HA 0.517 5.257 4.740 0.001 0.000 0.280 111 N C -0.603 175.095 175.510 0.314 0.000 1.306 111 N CA -0.959 52.134 53.050 0.072 0.000 0.782 111 N CB 1.294 39.792 38.487 0.018 0.000 1.493 111 N HN -0.119 nan 8.380 nan 0.000 0.498 112 R N 0.017 120.677 120.500 0.267 0.000 2.643 112 R HA 0.388 4.729 4.340 0.001 0.000 0.272 112 R C 0.683 177.142 176.300 0.266 0.000 0.995 112 R CA -0.938 55.359 56.100 0.329 0.000 1.032 112 R CB 1.480 31.909 30.300 0.215 0.000 1.126 112 R HN 0.408 nan 8.270 nan 0.000 0.505 113 V N 1.459 121.543 119.914 0.283 0.000 2.287 113 V HA -0.199 3.922 4.120 0.001 0.000 0.248 113 V C 1.108 177.283 176.094 0.134 0.000 1.053 113 V CA 1.677 64.094 62.300 0.196 0.000 1.027 113 V CB -0.237 31.670 31.823 0.140 0.000 0.646 113 V HN 0.645 nan 8.190 nan 0.000 0.447 114 M N 0.214 119.887 119.600 0.122 0.000 2.227 114 M HA 0.431 4.911 4.480 0.001 0.000 0.335 114 M C -1.126 175.234 176.300 0.101 0.000 1.053 114 M CA -0.093 55.264 55.300 0.094 0.000 0.973 114 M CB 1.482 34.125 32.600 0.071 0.000 1.623 114 M HN 0.202 nan 8.290 nan 0.000 0.434 115 E N 4.116 124.375 120.200 0.098 0.000 2.275 115 E HA 0.295 4.646 4.350 0.001 0.000 0.270 115 E C -1.095 175.560 176.600 0.092 0.000 0.882 115 E CA -0.827 55.633 56.400 0.099 0.000 0.758 115 E CB 1.836 31.602 29.700 0.109 0.000 1.195 115 E HN 0.679 nan 8.360 nan 0.000 0.419 116 K N 1.197 121.645 120.400 0.080 0.000 3.156 116 K HA -0.297 4.024 4.320 0.001 0.000 0.266 116 K C 0.657 177.292 176.600 0.060 0.000 0.966 116 K CA 0.701 57.029 56.287 0.068 0.000 0.719 116 K CB -1.506 31.038 32.500 0.075 0.000 1.333 116 K HN 1.103 nan 8.250 nan 0.000 0.468 117 G N -0.735 108.098 108.800 0.055 0.000 2.179 117 G HA2 -0.364 3.597 3.960 0.001 0.000 0.260 117 G HA3 -0.364 3.597 3.960 0.001 0.000 0.260 117 G C -0.030 174.899 174.900 0.047 0.000 0.977 117 G CA 0.533 45.660 45.100 0.045 0.000 0.641 117 G HN 1.062 nan 8.290 nan 0.000 0.533 118 S N -0.736 115.000 115.700 0.060 0.000 2.599 118 S HA 0.795 5.266 4.470 0.001 0.000 0.294 118 S C -0.429 174.211 174.600 0.067 0.000 1.094 118 S CA -0.965 57.272 58.200 0.061 0.000 0.931 118 S CB 2.218 65.463 63.200 0.076 0.000 1.093 118 S HN 0.678 nan 8.310 nan 0.000 0.488 119 L N 3.112 124.367 121.223 0.053 0.000 2.270 119 L HA 0.438 4.779 4.340 0.001 0.000 0.286 119 L C 0.854 177.755 176.870 0.052 0.000 1.059 119 L CA -0.590 54.279 54.840 0.049 0.000 0.839 119 L CB 0.894 42.969 42.059 0.026 0.000 1.221 119 L HN 0.746 nan 8.230 nan 0.000 0.431 120 K N 1.230 121.680 120.400 0.082 0.000 2.400 120 K HA 0.162 4.483 4.320 0.001 0.000 0.194 120 K C 0.010 176.657 176.600 0.078 0.000 1.033 120 K CA 0.253 56.599 56.287 0.098 0.000 1.021 120 K CB 0.376 32.953 32.500 0.128 0.000 0.808 120 K HN 0.539 nan 8.250 nan 0.000 0.505 121 C N -0.102 119.245 119.300 0.077 0.000 3.181 121 C HA 0.624 5.085 4.460 0.001 0.000 0.362 121 C C -0.801 174.236 174.990 0.079 0.000 1.125 121 C CA -1.037 58.028 59.018 0.078 0.000 1.265 121 C CB 0.919 28.768 27.740 0.182 0.000 1.632 121 C HN 0.443 nan 8.230 nan 0.000 0.525 122 A N 3.023 125.878 122.820 0.058 0.000 2.366 122 A HA 0.527 4.848 4.320 0.001 0.000 0.249 122 A C 0.064 177.703 177.584 0.092 0.000 1.084 122 A CA 0.096 52.168 52.037 0.059 0.000 0.794 122 A CB 0.231 19.257 19.000 0.043 0.000 1.034 122 A HN 0.983 nan 8.150 nan 0.000 0.491 123 Q N 0.935 120.710 119.800 -0.041 0.000 2.534 123 Q HA 0.271 4.612 4.340 0.001 0.000 0.223 123 Q C -0.377 175.529 176.000 -0.156 0.000 1.239 123 Q CA 0.376 56.013 55.803 -0.277 0.000 0.936 123 Q CB -0.521 28.017 28.738 -0.333 0.000 1.457 123 Q HN 0.707 nan 8.270 nan 0.000 0.547 124 Y N 1.000 121.323 120.300 0.039 0.000 2.458 124 Y HA 0.376 4.926 4.550 0.001 0.000 0.256 124 Y C -0.619 175.691 175.900 0.684 0.000 1.159 124 Y CA -1.294 57.005 58.100 0.332 0.000 1.261 124 Y CB -0.360 38.168 38.460 0.113 0.000 1.119 124 Y HN 0.371 nan 8.280 nan 0.000 0.524 125 W N 0.997 122.221 121.300 -0.126 0.000 2.864 125 W HA 0.790 5.451 4.660 0.002 0.000 0.343 125 W C -3.105 173.356 176.519 -0.096 0.000 1.109 125 W CA -3.199 54.112 57.345 -0.056 0.000 1.192 125 W CB 0.955 30.244 29.460 -0.284 0.000 1.426 125 W HN -0.305 nan 8.180 nan 0.000 0.529 126 P HA 0.025 nan 4.420 nan 0.000 0.271 126 P C -0.314 176.907 177.300 -0.132 0.000 1.216 126 P CA 0.469 63.489 63.100 -0.134 0.000 0.771 126 P CB 1.632 33.297 31.700 -0.059 0.000 0.864 127 Q N 1.331 121.007 119.800 -0.206 0.000 2.408 127 Q HA 0.091 4.432 4.340 0.001 0.000 0.205 127 Q C 0.180 176.162 176.000 -0.031 0.000 0.919 127 Q CA 0.731 56.465 55.803 -0.114 0.000 0.932 127 Q CB 0.318 28.948 28.738 -0.180 0.000 1.058 127 Q HN 0.489 nan 8.270 nan 0.000 0.517 128 K N -0.176 120.197 120.400 -0.046 0.000 2.468 128 K HA 0.195 4.516 4.320 0.001 0.000 0.252 128 K C -0.385 176.198 176.600 -0.029 0.000 0.932 128 K CA -0.396 55.873 56.287 -0.030 0.000 0.794 128 K CB 1.883 34.358 32.500 -0.041 0.000 1.241 128 K HN -0.172 nan 8.250 nan 0.000 0.428 129 E N 1.452 121.642 120.200 -0.017 0.000 2.114 129 E HA -0.255 4.095 4.350 0.001 0.000 0.199 129 E C 0.828 177.408 176.600 -0.032 0.000 1.008 129 E CA 1.921 58.309 56.400 -0.020 0.000 0.810 129 E CB 0.078 29.770 29.700 -0.013 0.000 0.739 129 E HN 0.519 nan 8.360 nan 0.000 0.456 130 E N 0.324 120.504 120.200 -0.034 0.000 2.338 130 E HA -0.048 4.302 4.350 0.001 0.000 0.197 130 E C 0.121 176.690 176.600 -0.052 0.000 1.007 130 E CA 0.811 57.188 56.400 -0.039 0.000 0.849 130 E CB 0.057 29.736 29.700 -0.035 0.000 0.774 130 E HN 0.038 nan 8.360 nan 0.000 0.506 131 K N 2.314 122.677 120.400 -0.061 0.000 2.499 131 K HA 0.080 4.401 4.320 0.001 0.000 0.215 131 K C -0.443 176.099 176.600 -0.096 0.000 1.041 131 K CA -0.414 55.825 56.287 -0.079 0.000 1.031 131 K CB 0.710 33.160 32.500 -0.083 0.000 1.479 131 K HN 0.103 nan 8.250 nan 0.000 0.518 132 E N 3.365 123.505 120.200 -0.099 0.000 2.374 132 E HA 0.161 4.512 4.350 0.001 0.000 0.260 132 E C -0.454 176.041 176.600 -0.175 0.000 1.101 132 E CA -0.163 56.165 56.400 -0.119 0.000 0.907 132 E CB 0.970 30.608 29.700 -0.105 0.000 1.014 132 E HN 0.272 nan 8.360 nan 0.000 0.427 133 M N 1.722 121.181 119.600 -0.235 0.000 2.336 133 M HA 0.459 4.940 4.480 0.001 0.000 0.342 133 M C -0.328 175.647 176.300 -0.541 0.000 1.128 133 M CA -0.608 54.444 55.300 -0.414 0.000 1.016 133 M CB 1.576 33.877 32.600 -0.499 0.000 1.665 133 M HN 0.381 nan 8.290 nan 0.000 0.445 134 I N 2.779 123.008 120.570 -0.569 0.000 2.418 134 I HA 0.338 4.508 4.170 0.001 0.000 0.287 134 I C -1.295 174.506 176.117 -0.527 0.000 1.008 134 I CA -0.459 60.581 61.300 -0.433 0.000 1.104 134 I CB 1.359 39.228 38.000 -0.218 0.000 1.264 134 I HN 0.552 nan 8.210 nan 0.000 0.438 135 F N 5.359 125.299 119.950 -0.018 0.000 2.309 135 F HA 0.306 4.833 4.527 0.001 0.000 0.366 135 F C 1.494 177.291 175.800 -0.004 0.000 1.104 135 F CA -0.480 57.527 58.000 0.011 0.000 1.179 135 F CB 0.330 39.370 39.000 0.067 0.000 1.437 135 F HN 0.509 nan 8.300 nan 0.000 0.528 136 E N 1.329 121.576 120.200 0.079 0.000 2.085 136 E HA -0.245 4.106 4.350 0.001 0.000 0.194 136 E C 1.777 178.420 176.600 0.072 0.000 0.994 136 E CA 1.662 58.090 56.400 0.048 0.000 0.801 136 E CB -0.055 29.654 29.700 0.016 0.000 0.743 136 E HN 0.687 nan 8.360 nan 0.000 0.453 137 D N 0.419 120.875 120.400 0.094 0.000 2.149 137 D HA -0.161 4.480 4.640 0.001 0.000 0.198 137 D C 1.796 178.158 176.300 0.103 0.000 0.990 137 D CA 1.959 56.014 54.000 0.090 0.000 0.839 137 D CB -0.503 40.347 40.800 0.083 0.000 0.948 137 D HN 0.260 nan 8.370 nan 0.000 0.460 138 T N -4.171 110.457 114.554 0.124 0.000 3.054 138 T HA 0.129 4.480 4.350 0.001 0.000 0.255 138 T C 0.502 175.237 174.700 0.057 0.000 1.035 138 T CA -0.002 62.159 62.100 0.102 0.000 0.941 138 T CB -0.444 68.492 68.868 0.114 0.000 1.026 138 T HN 0.078 nan 8.240 nan 0.000 0.533 139 N N 0.496 119.233 118.700 0.061 0.000 2.727 139 N HA -0.109 4.632 4.740 0.001 0.000 0.251 139 N C -1.518 173.973 175.510 -0.031 0.000 1.040 139 N CA 0.246 53.300 53.050 0.008 0.000 0.712 139 N CB -1.525 36.948 38.487 -0.023 0.000 0.912 139 N HN 0.382 nan 8.380 nan 0.000 0.545 140 L N 0.077 121.329 121.223 0.049 0.000 2.388 140 L HA 0.557 4.898 4.340 0.001 0.000 0.264 140 L C 0.243 177.156 176.870 0.071 0.000 0.998 140 L CA -0.585 54.266 54.840 0.019 0.000 0.817 140 L CB 1.844 43.950 42.059 0.077 0.000 1.338 140 L HN 0.145 nan 8.230 nan 0.000 0.414 141 K N 1.893 122.274 120.400 -0.032 0.000 2.270 141 K HA 0.762 5.083 4.320 0.001 0.000 0.255 141 K C -1.692 174.858 176.600 -0.084 0.000 0.936 141 K CA -0.668 55.575 56.287 -0.072 0.000 0.809 141 K CB 1.720 34.164 32.500 -0.092 0.000 1.131 141 K HN 0.452 nan 8.250 nan 0.000 0.427 142 L N 2.918 124.068 121.223 -0.121 0.000 2.376 142 L HA 0.503 4.844 4.340 0.001 0.000 0.275 142 L C -1.433 175.359 176.870 -0.130 0.000 0.987 142 L CA 0.144 54.884 54.840 -0.166 0.000 0.828 142 L CB 2.130 44.051 42.059 -0.231 0.000 1.249 142 L HN 0.635 nan 8.230 nan 0.000 0.409 143 T N 5.289 119.782 114.554 -0.101 0.000 2.861 143 T HA 0.454 4.805 4.350 0.001 0.000 0.287 143 T C -0.931 173.746 174.700 -0.038 0.000 1.003 143 T CA -0.402 61.659 62.100 -0.066 0.000 0.977 143 T CB 1.521 70.357 68.868 -0.053 0.000 0.996 143 T HN 0.523 nan 8.240 nan 0.000 0.448 144 L N 4.837 126.051 121.223 -0.015 0.000 2.369 144 L HA 0.323 4.664 4.340 0.001 0.000 0.279 144 L C 0.580 177.451 176.870 0.001 0.000 1.108 144 L CA 0.070 54.918 54.840 0.014 0.000 0.852 144 L CB -0.176 41.908 42.059 0.041 0.000 1.169 144 L HN 0.605 nan 8.230 nan 0.000 0.452 145 I N 2.447 123.018 120.570 0.000 0.000 2.731 145 I HA 0.165 4.335 4.170 0.001 0.000 0.260 145 I C 0.809 176.926 176.117 0.000 0.000 1.138 145 I CA 1.034 62.332 61.300 -0.003 0.000 1.461 145 I CB -0.867 37.131 38.000 -0.004 0.000 1.128 145 I HN 0.801 nan 8.210 nan 0.000 0.438 146 S N 0.813 116.514 115.700 0.003 0.000 2.627 146 S HA 0.539 5.009 4.470 0.001 0.000 0.268 146 S C -1.206 173.397 174.600 0.004 0.000 1.130 146 S CA -0.888 57.313 58.200 0.003 0.000 0.819 146 S CB 2.261 65.459 63.200 -0.002 0.000 1.100 146 S HN 0.305 nan 8.310 nan 0.000 0.465 147 E N 0.132 120.335 120.200 0.005 0.000 2.354 147 E HA 0.522 4.873 4.350 0.001 0.000 0.283 147 E C -2.242 174.354 176.600 -0.007 0.000 0.938 147 E CA -0.718 55.685 56.400 0.005 0.000 0.777 147 E CB 1.733 31.455 29.700 0.036 0.000 1.222 147 E HN 0.441 nan 8.360 nan 0.000 0.423 148 D N 3.702 124.090 120.400 -0.021 0.000 2.454 148 D HA 0.320 4.961 4.640 0.001 0.000 0.225 148 D C -0.827 175.424 176.300 -0.081 0.000 1.081 148 D CA -0.452 53.525 54.000 -0.038 0.000 0.864 148 D CB 0.672 41.457 40.800 -0.025 0.000 1.040 148 D HN 0.490 nan 8.370 nan 0.000 0.517 149 I N 4.174 124.693 120.570 -0.086 0.000 2.325 149 I HA 0.214 4.385 4.170 0.001 0.000 0.291 149 I C 0.817 176.809 176.117 -0.207 0.000 1.019 149 I CA -0.554 60.669 61.300 -0.129 0.000 1.302 149 I CB 0.726 38.687 38.000 -0.065 0.000 1.401 149 I HN 0.047 nan 8.210 nan 0.000 0.485 150 K N 3.200 123.371 120.400 -0.382 0.000 2.303 150 K HA 0.364 4.685 4.320 0.001 0.000 0.233 150 K C 1.101 177.539 176.600 -0.270 0.000 1.046 150 K CA -0.472 55.555 56.287 -0.435 0.000 0.895 150 K CB 1.368 33.281 32.500 -0.979 0.000 1.220 150 K HN 0.596 nan 8.250 nan 0.000 0.470 151 S N -0.138 115.496 115.700 -0.111 0.000 2.370 151 S HA -0.206 4.265 4.470 0.001 0.000 0.226 151 S C 1.619 176.284 174.600 0.108 0.000 1.033 151 S CA 1.754 59.980 58.200 0.044 0.000 1.011 151 S CB -0.488 62.805 63.200 0.154 0.000 0.852 151 S HN 0.677 nan 8.310 nan 0.000 0.457 152 Y N 0.187 120.449 120.300 -0.063 0.000 2.527 152 Y HA 0.580 5.131 4.550 0.002 0.000 0.247 152 Y C 0.020 175.896 175.900 -0.039 0.000 1.138 152 Y CA -1.933 56.154 58.100 -0.023 0.000 1.228 152 Y CB -0.405 38.065 38.460 0.016 0.000 1.252 152 Y HN 0.442 nan 8.280 nan 0.000 0.531 153 Y N -2.006 117.981 120.300 -0.521 0.000 2.624 153 Y HA 0.815 5.366 4.550 0.001 0.000 0.334 153 Y C -1.382 174.409 175.900 -0.181 0.000 1.155 153 Y CA -1.727 56.128 58.100 -0.409 0.000 1.046 153 Y CB 1.287 39.427 38.460 -0.534 0.000 1.316 153 Y HN -0.123 nan 8.280 nan 0.000 0.457 154 T N 2.540 117.126 114.554 0.053 0.000 2.886 154 T HA 0.605 4.956 4.350 0.001 0.000 0.292 154 T C -1.384 173.408 174.700 0.152 0.000 1.012 154 T CA -0.716 61.395 62.100 0.018 0.000 0.982 154 T CB 1.760 70.655 68.868 0.045 0.000 1.018 154 T HN 0.614 nan 8.240 nan 0.000 0.451 155 V N 4.054 124.003 119.914 0.059 0.000 2.417 155 V HA 0.545 4.666 4.120 0.001 0.000 0.291 155 V C 0.011 176.051 176.094 -0.090 0.000 1.024 155 V CA -0.810 61.450 62.300 -0.066 0.000 0.861 155 V CB 1.477 33.261 31.823 -0.065 0.000 0.985 155 V HN 0.693 nan 8.190 nan 0.000 0.436 156 R N 3.248 123.670 120.500 -0.129 0.000 2.562 156 R HA 0.473 4.814 4.340 0.001 0.000 0.298 156 R C -0.680 175.566 176.300 -0.090 0.000 0.961 156 R CA -0.676 55.386 56.100 -0.063 0.000 0.881 156 R CB 2.396 32.673 30.300 -0.037 0.000 1.159 156 R HN 0.694 nan 8.270 nan 0.000 0.450 157 Q N 3.409 123.178 119.800 -0.052 0.000 2.349 157 Q HA 0.247 4.588 4.340 0.001 0.000 0.254 157 Q C -1.168 174.823 176.000 -0.015 0.000 0.980 157 Q CA -0.581 55.199 55.803 -0.039 0.000 0.924 157 Q CB 0.740 29.462 28.738 -0.027 0.000 1.209 157 Q HN 0.251 nan 8.270 nan 0.000 0.445 158 L N 3.046 124.265 121.223 -0.006 0.000 2.334 158 L HA 0.468 4.808 4.340 0.001 0.000 0.270 158 L C -0.406 176.458 176.870 -0.011 0.000 1.018 158 L CA -0.326 54.506 54.840 -0.013 0.000 0.811 158 L CB 1.787 43.834 42.059 -0.020 0.000 1.271 158 L HN 0.647 nan 8.230 nan 0.000 0.443 159 E N 2.042 122.225 120.200 -0.028 0.000 2.185 159 E HA 0.454 4.805 4.350 0.001 0.000 0.261 159 E C -1.681 174.903 176.600 -0.026 0.000 0.879 159 E CA -0.480 55.917 56.400 -0.004 0.000 0.756 159 E CB 1.428 31.127 29.700 -0.002 0.000 1.152 159 E HN 0.576 nan 8.360 nan 0.000 0.416 160 L N 4.226 125.470 121.223 0.035 0.000 2.296 160 L HA 0.488 4.828 4.340 0.001 0.000 0.286 160 L C -0.784 176.151 176.870 0.108 0.000 1.023 160 L CA -0.496 54.369 54.840 0.042 0.000 0.812 160 L CB 1.255 43.410 42.059 0.160 0.000 1.223 160 L HN 0.694 nan 8.230 nan 0.000 0.421 161 E N 4.351 124.526 120.200 -0.042 0.000 2.145 161 E HA 0.123 4.474 4.350 0.001 0.000 0.270 161 E C -0.797 175.577 176.600 -0.377 0.000 0.906 161 E CA -0.722 55.599 56.400 -0.131 0.000 0.761 161 E CB 1.202 30.851 29.700 -0.084 0.000 1.116 161 E HN 0.501 nan 8.360 nan 0.000 0.408 162 N N 5.317 123.564 118.700 -0.756 0.000 2.400 162 N HA -0.030 4.711 4.740 0.001 0.000 0.267 162 N C 0.720 176.022 175.510 -0.346 0.000 1.208 162 N CA -0.011 52.564 53.050 -0.791 0.000 0.951 162 N CB 0.568 38.351 38.487 -1.174 0.000 1.227 162 N HN 0.541 nan 8.380 nan 0.000 0.488 163 L N 3.295 124.375 121.223 -0.238 0.000 2.191 163 L HA -0.105 4.236 4.340 0.001 0.000 0.212 163 L C 2.171 178.980 176.870 -0.102 0.000 1.103 163 L CA 1.431 56.191 54.840 -0.132 0.000 0.769 163 L CB -0.834 41.168 42.059 -0.095 0.000 0.908 163 L HN 0.514 nan 8.230 nan 0.000 0.438 164 T N -1.827 112.658 114.554 -0.116 0.000 2.821 164 T HA -0.123 4.228 4.350 0.001 0.000 0.267 164 T C 1.633 176.307 174.700 -0.043 0.000 1.046 164 T CA 1.760 63.819 62.100 -0.067 0.000 1.139 164 T CB -0.186 68.646 68.868 -0.059 0.000 0.871 164 T HN 0.563 nan 8.240 nan 0.000 0.454 165 T N -1.590 112.932 114.554 -0.054 0.000 3.010 165 T HA 0.197 4.548 4.350 0.001 0.000 0.257 165 T C 0.824 175.526 174.700 0.003 0.000 1.020 165 T CA -0.086 62.013 62.100 -0.001 0.000 0.938 165 T CB 0.071 68.971 68.868 0.054 0.000 1.049 165 T HN 0.321 nan 8.240 nan 0.000 0.522 166 Q N 0.160 119.939 119.800 -0.036 0.000 2.416 166 Q HA -0.183 4.158 4.340 0.001 0.000 0.235 166 Q C -0.112 175.902 176.000 0.024 0.000 0.773 166 Q CA 0.984 56.775 55.803 -0.020 0.000 1.286 166 Q CB -1.664 27.072 28.738 -0.003 0.000 1.556 166 Q HN 0.837 nan 8.270 nan 0.000 0.650 167 E N 0.721 120.961 120.200 0.066 0.000 2.373 167 E HA 0.222 4.573 4.350 0.001 0.000 0.267 167 E C -0.603 176.152 176.600 0.259 0.000 1.032 167 E CA 0.414 56.940 56.400 0.210 0.000 0.889 167 E CB 0.791 30.734 29.700 0.406 0.000 0.984 167 E HN 0.007 nan 8.360 nan 0.000 0.425 168 T N 4.305 119.015 114.554 0.260 0.000 2.863 168 T HA 0.537 4.888 4.350 0.001 0.000 0.285 168 T C -0.699 174.148 174.700 0.245 0.000 1.009 168 T CA -0.690 61.551 62.100 0.236 0.000 0.989 168 T CB 1.107 70.042 68.868 0.111 0.000 1.004 168 T HN 0.415 nan 8.240 nan 0.000 0.455 169 R N 1.181 121.837 120.500 0.259 0.000 2.725 169 R HA 0.421 4.762 4.340 0.001 0.000 0.277 169 R C -0.927 175.429 176.300 0.094 0.000 0.987 169 R CA -0.903 55.277 56.100 0.134 0.000 0.901 169 R CB 2.415 32.751 30.300 0.060 0.000 1.207 169 R HN 0.600 nan 8.270 nan 0.000 0.463 170 E N 3.237 123.461 120.200 0.040 0.000 2.200 170 E HA 0.244 4.595 4.350 0.001 0.000 0.283 170 E C -0.684 175.930 176.600 0.022 0.000 1.015 170 E CA -0.527 55.888 56.400 0.026 0.000 0.819 170 E CB 0.791 30.497 29.700 0.009 0.000 1.081 170 E HN 0.265 nan 8.360 nan 0.000 0.397 171 I N 5.090 125.689 120.570 0.049 0.000 2.406 171 I HA 0.243 4.414 4.170 0.001 0.000 0.290 171 I C -0.600 175.556 176.117 0.065 0.000 0.999 171 I CA -0.967 60.390 61.300 0.095 0.000 1.124 171 I CB 1.119 39.251 38.000 0.219 0.000 1.289 171 I HN 0.536 nan 8.210 nan 0.000 0.441 172 L N 6.177 127.424 121.223 0.039 0.000 2.275 172 L HA 0.344 4.684 4.340 0.001 0.000 0.288 172 L C 0.216 176.995 176.870 -0.151 0.000 1.046 172 L CA -0.100 54.661 54.840 -0.131 0.000 0.805 172 L CB 0.288 42.260 42.059 -0.145 0.000 1.193 172 L HN 0.429 nan 8.230 nan 0.000 0.426 173 H N 4.410 123.245 119.070 -0.392 0.000 2.551 173 H HA 0.339 4.896 4.556 0.002 0.000 0.321 173 H C -1.443 173.610 175.328 -0.458 0.000 1.028 173 H CA -0.517 55.369 56.048 -0.269 0.000 1.215 173 H CB 0.745 30.369 29.762 -0.229 0.000 1.414 173 H HN 0.367 nan 8.280 nan 0.000 0.480 174 F N 4.785 124.586 119.950 -0.248 0.000 2.332 174 F HA 0.134 4.662 4.527 0.001 0.000 0.368 174 F C 0.348 176.173 175.800 0.042 0.000 1.110 174 F CA -0.725 57.240 58.000 -0.059 0.000 1.087 174 F CB 0.548 39.450 39.000 -0.164 0.000 1.235 174 F HN 0.558 nan 8.300 nan 0.000 0.470 175 H N 3.987 123.134 119.070 0.128 0.000 2.685 175 H HA 0.198 4.755 4.556 0.002 0.000 0.286 175 H C -1.368 174.069 175.328 0.181 0.000 1.102 175 H CA -1.195 54.884 56.048 0.053 0.000 1.254 175 H CB 0.019 29.794 29.762 0.020 0.000 1.397 175 H HN 0.470 nan 8.280 nan 0.000 0.473 176 Y N 4.069 124.447 120.300 0.131 0.000 2.393 176 Y HA 0.123 4.673 4.550 0.001 0.000 0.338 176 Y C 1.217 177.108 175.900 -0.016 0.000 1.029 176 Y CA 0.275 58.254 58.100 -0.202 0.000 1.239 176 Y CB 0.815 38.895 38.460 -0.635 0.000 1.170 176 Y HN 0.680 nan 8.280 nan 0.000 0.515 177 T N -1.895 112.810 114.554 0.253 0.000 3.003 177 T HA 0.046 4.397 4.350 0.001 0.000 0.261 177 T C 0.790 175.627 174.700 0.229 0.000 1.003 177 T CA 0.567 62.700 62.100 0.055 0.000 0.917 177 T CB -0.177 68.584 68.868 -0.177 0.000 1.084 177 T HN 0.579 nan 8.240 nan 0.000 0.522 178 T N -2.248 112.577 114.554 0.452 0.000 3.252 178 T HA 0.261 4.612 4.350 0.001 0.000 0.286 178 T C -0.527 174.372 174.700 0.332 0.000 1.013 178 T CA -0.723 61.596 62.100 0.365 0.000 0.914 178 T CB -0.289 68.783 68.868 0.341 0.000 1.131 178 T HN 0.364 nan 8.240 nan 0.000 0.529 179 W N 4.089 125.397 121.300 0.013 0.000 2.311 179 W HA 0.491 5.152 4.660 0.002 0.000 0.317 179 W C -3.089 173.346 176.519 -0.139 0.000 1.065 179 W CA -3.449 53.746 57.345 -0.249 0.000 1.364 179 W CB 0.901 30.006 29.460 -0.591 0.000 1.233 179 W HN 0.059 nan 8.180 nan 0.000 0.409 180 P HA -0.060 nan 4.420 nan 0.000 0.264 180 P C 0.071 177.447 177.300 0.126 0.000 1.193 180 P CA 0.576 63.778 63.100 0.169 0.000 0.763 180 P CB 0.568 32.341 31.700 0.122 0.000 0.810 181 D N 3.637 124.074 120.400 0.062 0.000 2.533 181 D HA -0.144 4.497 4.640 0.001 0.000 0.236 181 D C 0.081 176.478 176.300 0.160 0.000 1.137 181 D CA -0.001 53.997 54.000 -0.004 0.000 0.867 181 D CB -0.044 40.810 40.800 0.090 0.000 1.170 181 D HN 0.382 nan 8.370 nan 0.000 0.474 182 F N -0.100 119.802 119.950 -0.079 0.000 2.973 182 F HA -0.200 4.328 4.527 0.001 0.000 0.299 182 F C 1.188 176.968 175.800 -0.033 0.000 0.737 182 F CA 1.148 59.110 58.000 -0.063 0.000 1.151 182 F CB -1.503 37.467 39.000 -0.050 0.000 1.440 182 F HN 0.696 nan 8.300 nan 0.000 0.367 183 G N -0.746 108.130 108.800 0.127 0.000 3.175 183 G HA2 0.780 4.741 3.960 0.001 0.000 0.255 183 G HA3 0.780 4.741 3.960 0.001 0.000 0.255 183 G C -0.718 174.270 174.900 0.147 0.000 1.352 183 G CA -0.105 45.061 45.100 0.110 0.000 1.037 183 G HN 0.679 nan 8.290 nan 0.000 0.556 184 V N -3.222 116.634 119.914 -0.097 0.000 3.074 184 V HA 0.791 4.912 4.120 0.001 0.000 0.314 184 V C -2.816 172.692 176.094 -0.976 0.000 1.117 184 V CA -2.527 59.436 62.300 -0.560 0.000 1.014 184 V CB 1.658 33.114 31.823 -0.613 0.000 1.057 184 V HN 0.533 nan 8.190 nan 0.000 0.438 185 P HA 0.132 nan 4.420 nan 0.000 0.271 185 P C 0.760 177.722 177.300 -0.564 0.000 1.233 185 P CA 0.206 62.587 63.100 -1.199 0.000 0.789 185 P CB 0.425 31.398 31.700 -1.212 0.000 0.951 186 E N 0.676 120.706 120.200 -0.283 0.000 2.204 186 E HA -0.099 4.251 4.350 0.001 0.000 0.195 186 E C -0.033 176.519 176.600 -0.080 0.000 0.990 186 E CA 0.812 57.120 56.400 -0.154 0.000 0.821 186 E CB 0.035 29.661 29.700 -0.123 0.000 0.750 186 E HN 0.407 nan 8.360 nan 0.000 0.477 187 S N -1.805 113.877 115.700 -0.030 0.000 2.567 187 S HA 0.291 4.762 4.470 0.001 0.000 0.270 187 S C -2.628 172.059 174.600 0.144 0.000 1.152 187 S CA -1.232 57.000 58.200 0.053 0.000 0.835 187 S CB 1.841 65.010 63.200 -0.052 0.000 1.115 187 S HN -0.227 nan 8.310 nan 0.000 0.459 188 P HA 0.028 nan 4.420 nan 0.000 0.217 188 P C 1.641 178.810 177.300 -0.219 0.000 1.150 188 P CA 2.070 65.044 63.100 -0.209 0.000 0.832 188 P CB -0.161 31.293 31.700 -0.410 0.000 0.787 189 A N 0.244 122.929 122.820 -0.226 0.000 1.865 189 A HA -0.223 4.097 4.320 0.001 0.000 0.217 189 A C 2.402 179.903 177.584 -0.139 0.000 1.191 189 A CA 2.615 54.490 52.037 -0.270 0.000 0.623 189 A CB -1.687 17.288 19.000 -0.042 0.000 0.826 189 A HN 0.340 nan 8.150 nan 0.000 0.444 190 S N -1.197 114.458 115.700 -0.075 0.000 2.382 190 S HA -0.165 4.306 4.470 0.001 0.000 0.228 190 S C 1.832 176.554 174.600 0.203 0.000 1.027 190 S CA 1.434 59.604 58.200 -0.050 0.000 0.991 190 S CB -0.728 62.256 63.200 -0.360 0.000 0.823 190 S HN 0.579 nan 8.310 nan 0.000 0.469 191 F N 2.436 122.435 119.950 0.081 0.000 2.113 191 F HA 0.163 4.690 4.527 0.001 0.000 0.297 191 F C 1.921 177.808 175.800 0.146 0.000 1.103 191 F CA 1.071 59.185 58.000 0.189 0.000 1.248 191 F CB -0.388 38.692 39.000 0.133 0.000 0.999 191 F HN 0.126 nan 8.300 nan 0.000 0.475 192 L N 0.323 121.440 121.223 -0.176 0.000 2.083 192 L HA -0.232 4.109 4.340 0.001 0.000 0.209 192 L C 2.254 178.970 176.870 -0.257 0.000 1.083 192 L CA 1.677 56.238 54.840 -0.465 0.000 0.752 192 L CB -0.956 40.328 42.059 -1.292 0.000 0.899 192 L HN 0.264 nan 8.230 nan 0.000 0.433 193 N N 0.349 118.988 118.700 -0.102 0.000 2.104 193 N HA -0.277 4.464 4.740 0.001 0.000 0.190 193 N C 1.773 177.280 175.510 -0.005 0.000 1.024 193 N CA 1.480 54.577 53.050 0.078 0.000 0.853 193 N CB -0.235 38.377 38.487 0.207 0.000 1.008 193 N HN 0.250 nan 8.380 nan 0.000 0.424 194 F N 0.287 120.110 119.950 -0.212 0.000 2.113 194 F HA -0.030 4.498 4.527 0.001 0.000 0.297 194 F C 1.987 177.630 175.800 -0.261 0.000 1.103 194 F CA 0.840 58.593 58.000 -0.411 0.000 1.248 194 F CB -0.564 38.248 39.000 -0.314 0.000 0.999 194 F HN 0.155 nan 8.300 nan 0.000 0.475 195 L N -0.293 120.829 121.223 -0.168 0.000 2.046 195 L HA -0.186 4.155 4.340 0.001 0.000 0.208 195 L C 2.003 178.740 176.870 -0.220 0.000 1.077 195 L CA 1.903 56.603 54.840 -0.234 0.000 0.747 195 L CB -1.330 40.482 42.059 -0.412 0.000 0.896 195 L HN 0.123 nan 8.230 nan 0.000 0.432 196 F N -0.113 119.654 119.950 -0.306 0.000 2.293 196 F HA -0.124 4.404 4.527 0.001 0.000 0.300 196 F C 2.386 178.027 175.800 -0.264 0.000 1.086 196 F CA 0.939 58.794 58.000 -0.241 0.000 1.375 196 F CB -0.553 38.357 39.000 -0.150 0.000 1.045 196 F HN 0.054 nan 8.300 nan 0.000 0.516 197 K N 0.206 120.489 120.400 -0.194 0.000 2.026 197 K HA -0.091 4.230 4.320 0.001 0.000 0.208 197 K C 2.259 178.603 176.600 -0.426 0.000 1.048 197 K CA 1.101 57.240 56.287 -0.247 0.000 0.929 197 K CB -0.825 31.456 32.500 -0.365 0.000 0.713 197 K HN 0.125 nan 8.250 nan 0.000 0.439 198 V N 1.354 120.781 119.914 -0.812 0.000 2.295 198 V HA -0.246 3.874 4.120 0.001 0.000 0.246 198 V C 2.503 178.269 176.094 -0.547 0.000 1.049 198 V CA 1.687 63.304 62.300 -1.138 0.000 1.024 198 V CB -0.440 30.837 31.823 -0.910 0.000 0.648 198 V HN 0.312 nan 8.190 nan 0.000 0.447 199 R N 0.078 120.339 120.500 -0.398 0.000 2.080 199 R HA -0.189 4.152 4.340 0.001 0.000 0.236 199 R C 2.206 178.384 176.300 -0.204 0.000 1.137 199 R CA 1.882 57.798 56.100 -0.306 0.000 0.943 199 R CB -0.387 29.640 30.300 -0.455 0.000 0.846 199 R HN 0.623 nan 8.270 nan 0.000 0.431 200 E N 0.369 120.466 120.200 -0.171 0.000 2.409 200 E HA -0.101 4.250 4.350 0.001 0.000 0.198 200 E C 1.751 178.346 176.600 -0.008 0.000 1.024 200 E CA 1.101 57.462 56.400 -0.065 0.000 0.861 200 E CB 0.081 29.771 29.700 -0.018 0.000 0.788 200 E HN 0.366 nan 8.360 nan 0.000 0.521 201 S N -0.639 115.058 115.700 -0.005 0.000 2.496 201 S HA 0.082 4.553 4.470 0.001 0.000 0.224 201 S C 1.741 176.391 174.600 0.083 0.000 0.996 201 S CA 0.538 58.798 58.200 0.100 0.000 0.927 201 S CB 0.285 63.666 63.200 0.301 0.000 0.774 201 S HN 0.351 nan 8.310 nan 0.000 0.524 202 G N 0.510 109.335 108.800 0.042 0.000 2.175 202 G HA2 -0.300 3.661 3.960 0.001 0.000 0.244 202 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 202 G C 0.985 175.971 174.900 0.144 0.000 0.982 202 G CA 0.449 45.602 45.100 0.089 0.000 0.641 202 G HN 0.563 nan 8.290 nan 0.000 0.527 203 S N -0.117 115.626 115.700 0.071 0.000 2.419 203 S HA 0.031 4.501 4.470 0.001 0.000 0.235 203 S C 2.022 176.663 174.600 0.069 0.000 1.019 203 S CA 1.325 59.562 58.200 0.060 0.000 0.982 203 S CB -0.155 63.089 63.200 0.072 0.000 0.789 203 S HN 0.537 nan 8.310 nan 0.000 0.490 204 L N 0.967 122.200 121.223 0.016 0.000 2.592 204 L HA 0.208 4.549 4.340 0.001 0.000 0.227 204 L C 1.039 177.891 176.870 -0.030 0.000 1.127 204 L CA -0.262 54.562 54.840 -0.026 0.000 0.884 204 L CB -0.217 41.798 42.059 -0.073 0.000 1.065 204 L HN 0.122 nan 8.230 nan 0.000 0.457 205 S N 1.409 117.126 115.700 0.028 0.000 2.568 205 S HA 0.095 4.566 4.470 0.001 0.000 0.282 205 S C -0.983 173.560 174.600 -0.096 0.000 1.338 205 S CA -1.051 57.119 58.200 -0.050 0.000 1.045 205 S CB 0.749 63.892 63.200 -0.096 0.000 0.873 205 S HN 0.079 nan 8.310 nan 0.000 0.516 206 P HA -0.080 nan 4.420 nan 0.000 0.230 206 P C 0.768 177.982 177.300 -0.144 0.000 1.158 206 P CA 0.732 63.762 63.100 -0.116 0.000 0.769 206 P CB -0.124 31.516 31.700 -0.100 0.000 0.807 207 E N -1.208 118.850 120.200 -0.237 0.000 2.418 207 E HA -0.101 4.250 4.350 0.001 0.000 0.197 207 E C 0.413 176.810 176.600 -0.338 0.000 1.026 207 E CA 0.426 56.644 56.400 -0.302 0.000 0.862 207 E CB -0.407 29.065 29.700 -0.381 0.000 0.799 207 E HN 0.373 nan 8.360 nan 0.000 0.518 208 H N 0.267 119.301 119.070 -0.060 0.000 2.693 208 H HA 0.474 5.031 4.556 0.001 0.000 0.348 208 H C 0.516 175.797 175.328 -0.077 0.000 1.222 208 H CA -0.314 55.694 56.048 -0.066 0.000 1.270 208 H CB 0.989 30.720 29.762 -0.051 0.000 1.798 208 H HN 0.122 nan 8.280 nan 0.000 0.592 209 G N 0.554 109.393 108.800 0.064 0.000 2.651 209 G HA2 0.207 4.168 3.960 0.001 0.000 0.260 209 G HA3 0.207 4.168 3.960 0.001 0.000 0.260 209 G C -2.276 172.612 174.900 -0.020 0.000 1.216 209 G CA -1.022 44.069 45.100 -0.015 0.000 0.913 209 G HN 0.364 nan 8.290 nan 0.000 0.535 210 P HA 0.077 nan 4.420 nan 0.000 0.268 210 P C 0.248 177.531 177.300 -0.029 0.000 1.205 210 P CA -0.151 62.909 63.100 -0.067 0.000 0.771 210 P CB 1.252 32.906 31.700 -0.078 0.000 0.858 211 V N 4.576 124.487 119.914 -0.004 0.000 2.763 211 V HA -0.007 4.113 4.120 0.001 0.000 0.306 211 V C 0.044 176.181 176.094 0.072 0.000 1.059 211 V CA 0.073 62.404 62.300 0.053 0.000 1.138 211 V CB 0.897 32.783 31.823 0.105 0.000 0.940 211 V HN 0.234 nan 8.190 nan 0.000 0.489 212 V N 7.184 127.129 119.914 0.051 0.000 2.407 212 V HA 0.417 4.537 4.120 0.001 0.000 0.278 212 V C -0.082 176.063 176.094 0.084 0.000 1.037 212 V CA -0.255 62.066 62.300 0.035 0.000 0.900 212 V CB 1.529 33.314 31.823 -0.063 0.000 0.983 212 V HN 0.674 nan 8.190 nan 0.000 0.459 213 V N 5.402 125.362 119.914 0.076 0.000 2.540 213 V HA 0.640 4.761 4.120 0.001 0.000 0.302 213 V C -0.730 175.383 176.094 0.031 0.000 1.035 213 V CA -0.626 61.671 62.300 -0.005 0.000 0.873 213 V CB 1.821 33.636 31.823 -0.014 0.000 0.992 213 V HN 1.175 nan 8.190 nan 0.000 0.428 214 H N 2.230 121.234 119.070 -0.109 0.000 3.029 214 H HA 0.690 5.247 4.556 0.002 0.000 0.358 214 H C -0.187 175.044 175.328 -0.161 0.000 1.129 214 H CA -0.400 55.579 56.048 -0.116 0.000 1.230 214 H CB 1.010 30.714 29.762 -0.097 0.000 1.827 214 H HN 0.684 nan 8.280 nan 0.000 0.530 215 C N 1.327 120.538 119.300 -0.148 0.000 2.369 215 C HA 0.570 5.031 4.460 0.001 0.000 0.070 215 C C 2.084 177.134 174.990 0.100 0.000 2.339 215 C CA 0.383 59.313 59.018 -0.146 0.000 1.698 215 C CB 0.454 28.012 27.740 -0.303 0.000 2.625 215 C HN 0.816 nan 8.230 nan 0.000 0.323 216 S N 0.385 116.095 115.700 0.016 0.000 2.370 216 S HA 0.240 4.711 4.470 0.001 0.000 0.214 216 S C 1.945 176.670 174.600 0.210 0.000 1.033 216 S CA 1.063 59.338 58.200 0.126 0.000 0.941 216 S CB -0.799 62.484 63.200 0.139 0.000 0.886 216 S HN 0.919 nan 8.310 nan 0.000 0.521 217 A N -0.309 122.579 122.820 0.114 0.000 2.132 217 A HA 0.484 4.805 4.320 0.001 0.000 0.213 217 A C 1.587 179.181 177.584 0.016 0.000 1.154 217 A CA 1.001 53.104 52.037 0.110 0.000 0.753 217 A CB -0.898 17.949 19.000 -0.254 0.000 0.826 217 A HN 1.447 nan 8.150 nan 0.000 0.469 218 G N -0.390 108.386 108.800 -0.040 0.000 2.160 218 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 218 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 218 G C 0.639 175.491 174.900 -0.080 0.000 1.022 218 G CA 0.832 45.903 45.100 -0.048 0.000 0.741 218 G HN 1.342 nan 8.290 nan 0.000 0.508 219 I N -4.945 115.549 120.570 -0.126 0.000 4.738 219 I HA 0.433 4.604 4.170 0.001 0.000 0.315 219 I C 1.875 177.911 176.117 -0.134 0.000 1.214 219 I CA 0.816 62.053 61.300 -0.106 0.000 1.337 219 I CB -0.407 37.543 38.000 -0.083 0.000 1.433 219 I HN 0.069 nan 8.210 nan 0.000 0.472 220 G N 1.952 110.616 108.800 -0.226 0.000 2.662 220 G HA2 -0.040 3.921 3.960 0.001 0.000 0.215 220 G HA3 -0.040 3.921 3.960 0.001 0.000 0.215 220 G C 1.601 176.317 174.900 -0.307 0.000 1.310 220 G CA 0.670 45.613 45.100 -0.263 0.000 0.849 220 G HN 0.201 nan 8.290 nan 0.000 0.568 221 R N 0.242 120.428 120.500 -0.523 0.000 2.081 221 R HA -0.021 4.320 4.340 0.001 0.000 0.235 221 R C 3.050 179.001 176.300 -0.582 0.000 1.131 221 R CA 1.439 57.007 56.100 -0.887 0.000 0.960 221 R CB -0.389 29.070 30.300 -1.401 0.000 0.856 221 R HN 0.301 nan 8.270 nan 0.000 0.436 222 S N -0.039 115.436 115.700 -0.375 0.000 2.368 222 S HA -0.113 4.358 4.470 0.001 0.000 0.225 222 S C 2.029 176.604 174.600 -0.042 0.000 1.030 222 S CA 1.354 59.445 58.200 -0.182 0.000 0.999 222 S CB -0.455 62.658 63.200 -0.145 0.000 0.844 222 S HN 0.628 nan 8.310 nan 0.000 0.459 223 G N 1.251 110.011 108.800 -0.066 0.000 2.418 223 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 223 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 223 G C 1.468 176.392 174.900 0.040 0.000 1.158 223 G CA 1.547 46.643 45.100 -0.007 0.000 0.771 223 G HN 0.489 nan 8.290 nan 0.000 0.545 224 T N 0.681 115.267 114.554 0.055 0.000 2.708 224 T HA -0.135 4.216 4.350 0.001 0.000 0.266 224 T C 1.922 176.762 174.700 0.233 0.000 1.037 224 T CA 1.205 63.390 62.100 0.141 0.000 1.146 224 T CB -0.320 68.692 68.868 0.241 0.000 0.865 224 T HN 0.266 nan 8.240 nan 0.000 0.435 225 F N 1.365 121.444 119.950 0.213 0.000 2.069 225 F HA -0.201 4.327 4.527 0.002 0.000 0.298 225 F C 2.480 178.392 175.800 0.187 0.000 1.113 225 F CA 1.134 59.382 58.000 0.413 0.000 1.214 225 F CB -0.648 38.550 39.000 0.329 0.000 0.978 225 F HN 0.159 nan 8.300 nan 0.000 0.474 226 C N 0.142 119.501 119.300 0.100 0.000 2.440 226 C HA -0.116 4.345 4.460 0.001 0.000 0.278 226 C C 2.637 177.488 174.990 -0.231 0.000 1.295 226 C CA 0.799 59.624 59.018 -0.322 0.000 1.738 226 C CB -1.454 25.962 27.740 -0.541 0.000 1.987 226 C HN 0.663 nan 8.230 nan 0.000 0.492 227 L N 2.026 123.204 121.223 -0.075 0.000 2.017 227 L HA -0.052 4.289 4.340 0.001 0.000 0.208 227 L C 2.588 179.442 176.870 -0.027 0.000 1.073 227 L CA 2.410 57.235 54.840 -0.025 0.000 0.745 227 L CB -0.921 41.151 42.059 0.022 0.000 0.894 227 L HN 0.259 nan 8.230 nan 0.000 0.432 228 A N -0.763 122.044 122.820 -0.023 0.000 1.877 228 A HA -0.293 4.028 4.320 0.001 0.000 0.216 228 A C 2.098 179.683 177.584 0.001 0.000 1.186 228 A CA 1.978 54.013 52.037 -0.003 0.000 0.620 228 A CB -1.103 17.930 19.000 0.056 0.000 0.822 228 A HN 0.602 nan 8.150 nan 0.000 0.443 229 D N -1.221 119.134 120.400 -0.075 0.000 2.097 229 D HA -0.112 4.529 4.640 0.001 0.000 0.195 229 D C 1.952 178.271 176.300 0.032 0.000 0.989 229 D CA 1.984 55.938 54.000 -0.077 0.000 0.827 229 D CB -0.178 40.525 40.800 -0.163 0.000 0.966 229 D HN 0.344 nan 8.370 nan 0.000 0.456 230 T N -0.918 113.678 114.554 0.070 0.000 2.708 230 T HA -0.170 4.181 4.350 0.001 0.000 0.266 230 T C 2.198 176.933 174.700 0.058 0.000 1.037 230 T CA 1.273 63.442 62.100 0.115 0.000 1.146 230 T CB -0.661 68.286 68.868 0.132 0.000 0.865 230 T HN 0.304 nan 8.240 nan 0.000 0.435 231 C N 0.929 120.245 119.300 0.028 0.000 2.429 231 C HA 0.045 4.506 4.460 0.001 0.000 0.277 231 C C 2.709 177.713 174.990 0.024 0.000 1.262 231 C CA 0.389 59.414 59.018 0.011 0.000 1.733 231 C CB -1.390 26.334 27.740 -0.026 0.000 2.010 231 C HN 0.518 nan 8.230 nan 0.000 0.483 232 L N 0.020 121.265 121.223 0.036 0.000 2.083 232 L HA -0.154 4.187 4.340 0.001 0.000 0.209 232 L C 2.592 179.497 176.870 0.058 0.000 1.083 232 L CA 1.145 56.025 54.840 0.066 0.000 0.752 232 L CB -0.593 41.523 42.059 0.095 0.000 0.899 232 L HN 0.419 nan 8.230 nan 0.000 0.433 233 L N -0.683 120.563 121.223 0.038 0.000 2.027 233 L HA -0.224 4.117 4.340 0.001 0.000 0.206 233 L C 2.552 179.438 176.870 0.026 0.000 1.074 233 L CA 1.042 55.898 54.840 0.026 0.000 0.745 233 L CB -0.081 41.989 42.059 0.019 0.000 0.898 233 L HN 0.237 nan 8.230 nan 0.000 0.433 234 L N -0.472 120.770 121.223 0.030 0.000 2.012 234 L HA -0.318 4.023 4.340 0.001 0.000 0.210 234 L C 2.549 179.433 176.870 0.024 0.000 1.073 234 L CA 2.091 56.947 54.840 0.026 0.000 0.748 234 L CB -1.150 40.926 42.059 0.029 0.000 0.891 234 L HN 0.449 nan 8.230 nan 0.000 0.431 235 M N -0.740 118.877 119.600 0.029 0.000 2.117 235 M HA -0.249 4.232 4.480 0.001 0.000 0.262 235 M C 1.891 178.210 176.300 0.030 0.000 1.065 235 M CA 1.977 57.295 55.300 0.030 0.000 1.114 235 M CB -0.179 32.445 32.600 0.040 0.000 1.361 235 M HN 0.140 nan 8.290 nan 0.000 0.408 236 D N 0.611 121.033 120.400 0.037 0.000 2.097 236 D HA -0.207 4.434 4.640 0.001 0.000 0.197 236 D C 1.921 178.229 176.300 0.013 0.000 0.984 236 D CA 1.415 55.434 54.000 0.031 0.000 0.826 236 D CB -0.265 40.562 40.800 0.044 0.000 0.973 236 D HN 0.370 nan 8.370 nan 0.000 0.460 237 K N 0.455 120.861 120.400 0.011 0.000 2.209 237 K HA -0.140 4.181 4.320 0.001 0.000 0.204 237 K C 1.744 178.346 176.600 0.003 0.000 1.048 237 K CA 0.966 57.255 56.287 0.003 0.000 0.940 237 K CB -0.001 32.500 32.500 0.002 0.000 0.729 237 K HN 0.013 nan 8.250 nan 0.000 0.451 238 R N 0.069 120.573 120.500 0.007 0.000 2.308 238 R HA 0.135 4.476 4.340 0.001 0.000 0.202 238 R C -0.151 176.151 176.300 0.004 0.000 0.898 238 R CA -0.097 56.006 56.100 0.006 0.000 1.046 238 R CB 0.460 30.766 30.300 0.010 0.000 1.026 238 R HN 0.004 nan 8.270 nan 0.000 0.512 239 K N 1.770 122.172 120.400 0.004 0.000 3.156 239 K HA -0.212 4.109 4.320 0.001 0.000 0.266 239 K C -1.103 175.499 176.600 0.003 0.000 0.966 239 K CA 1.101 57.388 56.287 -0.001 0.000 0.719 239 K CB -1.427 31.067 32.500 -0.010 0.000 1.333 239 K HN 0.311 nan 8.250 nan 0.000 0.468 240 D N -1.253 119.153 120.400 0.010 0.000 2.337 240 D HA 0.288 4.929 4.640 0.001 0.000 0.238 240 D C -2.076 174.234 176.300 0.017 0.000 1.331 240 D CA -1.746 52.261 54.000 0.012 0.000 0.967 240 D CB 1.381 42.188 40.800 0.011 0.000 1.382 240 D HN -0.187 nan 8.370 nan 0.000 0.549 241 P HA -0.088 nan 4.420 nan 0.000 0.216 241 P C 1.225 178.538 177.300 0.021 0.000 1.150 241 P CA 0.811 63.925 63.100 0.023 0.000 0.837 241 P CB 0.387 32.103 31.700 0.027 0.000 0.786 242 S N -0.583 115.131 115.700 0.022 0.000 2.447 242 S HA -0.101 4.370 4.470 0.001 0.000 0.233 242 S C 1.814 176.428 174.600 0.024 0.000 1.006 242 S CA 1.423 59.638 58.200 0.025 0.000 0.957 242 S CB -0.902 62.313 63.200 0.025 0.000 0.773 242 S HN 0.317 nan 8.310 nan 0.000 0.507 243 S N 0.397 116.109 115.700 0.020 0.000 2.603 243 S HA 0.148 4.619 4.470 0.001 0.000 0.220 243 S C 0.400 175.012 174.600 0.020 0.000 0.967 243 S CA -0.306 57.906 58.200 0.020 0.000 0.920 243 S CB -0.157 63.054 63.200 0.018 0.000 0.773 243 S HN 0.216 nan 8.310 nan 0.000 0.529 244 V N 2.340 122.263 119.914 0.016 0.000 2.370 244 V HA 0.405 4.526 4.120 0.001 0.000 0.279 244 V C -1.071 175.025 176.094 0.003 0.000 1.029 244 V CA -0.785 61.520 62.300 0.008 0.000 0.870 244 V CB 1.318 33.140 31.823 -0.002 0.000 0.984 244 V HN 0.323 nan 8.190 nan 0.000 0.451 245 D N 6.117 126.524 120.400 0.012 0.000 2.467 245 D HA 0.279 4.920 4.640 0.001 0.000 0.220 245 D C 1.188 177.490 176.300 0.003 0.000 1.103 245 D CA -0.192 53.819 54.000 0.019 0.000 0.886 245 D CB 1.073 41.896 40.800 0.039 0.000 1.025 245 D HN 0.579 nan 8.370 nan 0.000 0.514 246 I N 2.825 123.357 120.570 -0.064 0.000 2.151 246 I HA -0.335 3.836 4.170 0.001 0.000 0.243 246 I C 2.293 178.418 176.117 0.013 0.000 1.080 246 I CA 1.102 62.337 61.300 -0.110 0.000 1.339 246 I CB -0.058 37.690 38.000 -0.421 0.000 1.039 246 I HN 0.296 nan 8.210 nan 0.000 0.409 247 K N 0.730 121.182 120.400 0.088 0.000 2.063 247 K HA -0.229 4.092 4.320 0.001 0.000 0.208 247 K C 2.214 178.880 176.600 0.110 0.000 1.048 247 K CA 1.359 57.735 56.287 0.149 0.000 0.928 247 K CB -0.235 32.373 32.500 0.179 0.000 0.713 247 K HN 0.247 nan 8.250 nan 0.000 0.442 248 K N 1.045 121.496 120.400 0.085 0.000 2.057 248 K HA -0.124 4.197 4.320 0.001 0.000 0.207 248 K C 2.034 178.687 176.600 0.088 0.000 1.049 248 K CA 1.076 57.410 56.287 0.079 0.000 0.931 248 K CB 0.050 32.588 32.500 0.064 0.000 0.714 248 K HN -0.057 nan 8.250 nan 0.000 0.440 249 V N 1.559 121.520 119.914 0.078 0.000 2.343 249 V HA -0.252 3.869 4.120 0.001 0.000 0.247 249 V C 2.243 178.405 176.094 0.113 0.000 1.051 249 V CA 1.383 63.736 62.300 0.088 0.000 1.036 249 V CB -0.415 31.444 31.823 0.059 0.000 0.654 249 V HN 0.337 nan 8.190 nan 0.000 0.451 250 L N -0.321 120.968 121.223 0.109 0.000 2.042 250 L HA -0.155 4.186 4.340 0.001 0.000 0.210 250 L C 2.166 179.125 176.870 0.148 0.000 1.076 250 L CA 1.893 56.812 54.840 0.131 0.000 0.749 250 L CB -0.601 41.547 42.059 0.148 0.000 0.893 250 L HN 0.212 nan 8.230 nan 0.000 0.432 251 L N -0.927 120.377 121.223 0.134 0.000 2.093 251 L HA -0.173 4.168 4.340 0.001 0.000 0.208 251 L C 2.534 179.493 176.870 0.148 0.000 1.085 251 L CA 1.207 56.122 54.840 0.125 0.000 0.755 251 L CB -0.518 41.599 42.059 0.095 0.000 0.904 251 L HN 0.307 nan 8.230 nan 0.000 0.435 252 E N 0.681 120.979 120.200 0.164 0.000 2.058 252 E HA -0.254 4.097 4.350 0.001 0.000 0.194 252 E C 2.228 179.040 176.600 0.354 0.000 0.997 252 E CA 1.732 58.266 56.400 0.223 0.000 0.801 252 E CB -0.170 29.660 29.700 0.216 0.000 0.746 252 E HN 0.299 nan 8.360 nan 0.000 0.450 253 M N -0.367 119.425 119.600 0.321 0.000 2.108 253 M HA -0.151 4.330 4.480 0.001 0.000 0.261 253 M C 2.302 178.852 176.300 0.417 0.000 1.066 253 M CA 1.613 57.143 55.300 0.384 0.000 1.107 253 M CB -0.240 32.491 32.600 0.218 0.000 1.356 253 M HN 0.004 nan 8.290 nan 0.000 0.406 254 R N 0.233 120.908 120.500 0.293 0.000 2.328 254 R HA -0.083 4.258 4.340 0.001 0.000 0.207 254 R C 1.741 178.264 176.300 0.372 0.000 1.056 254 R CA 0.743 57.019 56.100 0.293 0.000 1.016 254 R CB -0.122 30.303 30.300 0.208 0.000 0.872 254 R HN 0.415 nan 8.270 nan 0.000 0.471 255 K N -0.658 119.890 120.400 0.247 0.000 2.288 255 K HA -0.054 4.266 4.320 0.001 0.000 0.201 255 K C 0.897 177.542 176.600 0.076 0.000 1.048 255 K CA 0.959 57.313 56.287 0.111 0.000 0.956 255 K CB 0.196 32.535 32.500 -0.267 0.000 0.746 255 K HN 0.142 nan 8.250 nan 0.000 0.461 256 F N -0.008 120.227 119.950 0.475 0.000 2.678 256 F HA 0.221 4.749 4.527 0.001 0.000 0.291 256 F C 0.733 176.704 175.800 0.286 0.000 1.123 256 F CA -0.251 57.968 58.000 0.366 0.000 1.395 256 F CB 0.577 39.699 39.000 0.203 0.000 1.121 256 F HN -0.222 nan 8.300 nan 0.000 0.592 257 R N 1.079 121.803 120.500 0.373 0.000 2.536 257 R HA 0.382 4.722 4.340 0.001 0.000 0.269 257 R C -0.831 175.442 176.300 -0.044 0.000 1.113 257 R CA -0.705 55.350 56.100 -0.074 0.000 0.948 257 R CB 1.401 31.694 30.300 -0.012 0.000 1.237 257 R HN 0.105 nan 8.270 nan 0.000 0.441 258 M N 1.931 121.316 119.600 -0.359 0.000 2.245 258 M HA 0.405 4.886 4.480 0.001 0.000 0.330 258 M C 0.804 177.104 176.300 -0.000 0.000 1.098 258 M CA 1.253 56.524 55.300 -0.048 0.000 1.172 258 M CB 0.756 33.298 32.600 -0.096 0.000 1.467 258 M HN 0.814 nan 8.290 nan 0.000 0.454 259 G N 2.202 111.040 108.800 0.064 0.000 2.137 259 G HA2 -0.182 3.779 3.960 0.001 0.000 0.237 259 G HA3 -0.182 3.779 3.960 0.001 0.000 0.237 259 G C -0.217 174.724 174.900 0.068 0.000 1.002 259 G CA -0.279 44.854 45.100 0.055 0.000 0.702 259 G HN 0.748 nan 8.290 nan 0.000 0.515 260 L N 1.006 122.282 121.223 0.090 0.000 2.456 260 L HA 0.433 4.774 4.340 0.001 0.000 0.277 260 L C 1.148 178.090 176.870 0.120 0.000 1.124 260 L CA 0.029 54.918 54.840 0.081 0.000 0.880 260 L CB -0.025 42.094 42.059 0.101 0.000 1.192 260 L HN 0.373 nan 8.230 nan 0.000 0.463 261 I N 2.945 123.557 120.570 0.069 0.000 7.371 261 I HA -0.230 3.941 4.170 0.001 0.000 0.126 261 I C 0.614 176.807 176.117 0.126 0.000 1.839 261 I CA -0.001 61.346 61.300 0.078 0.000 2.037 261 I CB -0.160 37.931 38.000 0.151 0.000 3.641 261 I HN 0.730 nan 8.210 nan 0.000 0.169 262 Q N 3.245 123.038 119.800 -0.012 0.000 2.250 262 Q HA 0.070 4.411 4.340 0.001 0.000 0.200 262 Q C 0.939 176.914 176.000 -0.041 0.000 0.941 262 Q CA 2.108 57.934 55.803 0.039 0.000 0.872 262 Q CB 0.437 29.122 28.738 -0.087 0.000 0.965 262 Q HN 0.854 nan 8.270 nan 0.000 0.480 263 T N -4.907 109.426 114.554 -0.369 0.000 2.916 263 T HA 0.695 5.045 4.350 0.001 0.000 0.292 263 T C 0.732 174.871 174.700 -0.936 0.000 1.064 263 T CA -0.206 61.572 62.100 -0.538 0.000 1.011 263 T CB 1.566 70.334 68.868 -0.167 0.000 1.152 263 T HN -0.043 nan 8.240 nan 0.000 0.510 264 A N 0.298 122.711 122.820 -0.679 0.000 1.969 264 A HA 0.042 4.363 4.320 0.001 0.000 0.218 264 A C 1.866 179.300 177.584 -0.249 0.000 1.169 264 A CA 1.761 53.592 52.037 -0.343 0.000 0.635 264 A CB -1.087 17.932 19.000 0.033 0.000 0.810 264 A HN 0.930 nan 8.150 nan 0.000 0.445 265 D N -0.734 119.528 120.400 -0.230 0.000 2.183 265 D HA -0.097 4.544 4.640 0.001 0.000 0.203 265 D C 2.161 178.361 176.300 -0.167 0.000 0.969 265 D CA 1.088 54.953 54.000 -0.224 0.000 0.842 265 D CB -0.101 40.615 40.800 -0.140 0.000 0.957 265 D HN 0.556 nan 8.370 nan 0.000 0.484 266 Q N -0.508 119.208 119.800 -0.141 0.000 2.124 266 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 266 Q C 2.083 178.082 176.000 -0.002 0.000 0.977 266 Q CA 0.728 56.503 55.803 -0.047 0.000 0.850 266 Q CB -0.079 28.629 28.738 -0.049 0.000 0.901 266 Q HN 0.291 nan 8.270 nan 0.000 0.429 267 L N 1.056 122.243 121.223 -0.060 0.000 2.017 267 L HA -0.186 4.154 4.340 0.001 0.000 0.208 267 L C 2.408 179.287 176.870 0.015 0.000 1.073 267 L CA 1.816 56.707 54.840 0.085 0.000 0.745 267 L CB -0.447 41.736 42.059 0.206 0.000 0.894 267 L HN 0.041 nan 8.230 nan 0.000 0.432 268 R N -1.390 118.851 120.500 -0.432 0.000 2.091 268 R HA -0.261 4.080 4.340 0.001 0.000 0.238 268 R C 2.371 178.535 176.300 -0.227 0.000 1.136 268 R CA 2.066 57.608 56.100 -0.930 0.000 0.959 268 R CB -0.674 28.765 30.300 -1.436 0.000 0.856 268 R HN 0.446 nan 8.270 nan 0.000 0.437 269 F N 1.196 120.990 119.950 -0.260 0.000 2.171 269 F HA -0.149 4.379 4.527 0.002 0.000 0.300 269 F C 2.170 177.852 175.800 -0.196 0.000 1.090 269 F CA 1.718 59.583 58.000 -0.225 0.000 1.293 269 F CB -0.172 38.661 39.000 -0.279 0.000 1.013 269 F HN -0.003 nan 8.300 nan 0.000 0.486 270 S N -0.400 115.312 115.700 0.019 0.000 2.370 270 S HA -0.241 4.230 4.470 0.001 0.000 0.226 270 S C 1.747 176.294 174.600 -0.088 0.000 1.033 270 S CA 1.623 59.796 58.200 -0.044 0.000 1.011 270 S CB -0.741 62.500 63.200 0.069 0.000 0.852 270 S HN 0.471 nan 8.310 nan 0.000 0.457 271 Y N 1.122 121.361 120.300 -0.102 0.000 2.145 271 Y HA -0.092 4.459 4.550 0.001 0.000 0.286 271 Y C 2.227 177.944 175.900 -0.305 0.000 1.145 271 Y CA 0.651 58.718 58.100 -0.056 0.000 1.148 271 Y CB -0.706 37.912 38.460 0.264 0.000 0.981 271 Y HN 0.132 nan 8.280 nan 0.000 0.507 272 L N -0.336 120.698 121.223 -0.314 0.000 2.013 272 L HA -0.259 4.082 4.340 0.001 0.000 0.212 272 L C 2.514 179.063 176.870 -0.534 0.000 1.073 272 L CA 2.086 56.594 54.840 -0.554 0.000 0.753 272 L CB -1.521 40.131 42.059 -0.677 0.000 0.890 272 L HN 0.226 nan 8.230 nan 0.000 0.432 273 A N -1.438 120.980 122.820 -0.670 0.000 1.877 273 A HA -0.143 4.178 4.320 0.001 0.000 0.216 273 A C 2.345 179.785 177.584 -0.240 0.000 1.186 273 A CA 1.896 53.633 52.037 -0.501 0.000 0.620 273 A CB -0.926 17.747 19.000 -0.546 0.000 0.822 273 A HN 0.233 nan 8.150 nan 0.000 0.443 274 V N 0.269 120.071 119.914 -0.188 0.000 2.295 274 V HA -0.269 3.852 4.120 0.001 0.000 0.246 274 V C 2.431 178.488 176.094 -0.062 0.000 1.049 274 V CA 2.007 64.253 62.300 -0.089 0.000 1.024 274 V CB -0.735 31.023 31.823 -0.107 0.000 0.648 274 V HN 0.563 nan 8.190 nan 0.000 0.447 275 I N 0.122 120.627 120.570 -0.107 0.000 2.163 275 I HA -0.265 3.906 4.170 0.001 0.000 0.243 275 I C 2.652 178.748 176.117 -0.034 0.000 1.085 275 I CA 1.963 63.218 61.300 -0.075 0.000 1.347 275 I CB -0.312 37.604 38.000 -0.140 0.000 1.044 275 I HN 0.366 nan 8.210 nan 0.000 0.408 276 E N 1.360 121.514 120.200 -0.076 0.000 2.047 276 E HA -0.143 4.207 4.350 0.001 0.000 0.191 276 E C 2.155 178.862 176.600 0.178 0.000 0.987 276 E CA 1.623 58.032 56.400 0.016 0.000 0.799 276 E CB -0.573 29.062 29.700 -0.107 0.000 0.752 276 E HN 0.375 nan 8.360 nan 0.000 0.449 277 G N 0.224 109.074 108.800 0.083 0.000 2.448 277 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 277 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 277 G C 1.678 176.799 174.900 0.368 0.000 1.127 277 G CA 0.947 46.208 45.100 0.268 0.000 0.766 277 G HN 0.445 nan 8.290 nan 0.000 0.552 278 A N 0.965 123.910 122.820 0.208 0.000 1.978 278 A HA -0.079 4.242 4.320 0.001 0.000 0.220 278 A C 2.287 179.975 177.584 0.173 0.000 1.170 278 A CA 2.013 54.149 52.037 0.165 0.000 0.636 278 A CB -0.344 18.707 19.000 0.085 0.000 0.810 278 A HN 0.431 nan 8.150 nan 0.000 0.448 279 K N -1.518 119.001 120.400 0.199 0.000 2.032 279 K HA -0.157 4.164 4.320 0.001 0.000 0.209 279 K C 1.788 178.472 176.600 0.139 0.000 1.048 279 K CA 1.675 58.047 56.287 0.142 0.000 0.927 279 K CB -0.388 32.197 32.500 0.141 0.000 0.712 279 K HN 0.539 nan 8.250 nan 0.000 0.441 280 F N 2.124 122.146 119.950 0.120 0.000 2.075 280 F HA -0.201 4.327 4.527 0.002 0.000 0.297 280 F C 1.886 177.763 175.800 0.129 0.000 1.113 280 F CA 1.194 59.250 58.000 0.094 0.000 1.218 280 F CB -0.137 38.998 39.000 0.225 0.000 0.984 280 F HN -0.137 nan 8.300 nan 0.000 0.472 281 I N 0.372 121.047 120.570 0.174 0.000 2.236 281 I HA -0.306 3.865 4.170 0.001 0.000 0.249 281 I C 1.867 177.916 176.117 -0.115 0.000 1.102 281 I CA 1.480 62.795 61.300 0.024 0.000 1.365 281 I CB -1.208 36.879 38.000 0.144 0.000 1.051 281 I HN 0.305 nan 8.210 nan 0.000 0.420 282 M N -0.572 118.987 119.600 -0.069 0.000 2.431 282 M HA 0.267 4.748 4.480 0.001 0.000 0.237 282 M C 1.224 177.463 176.300 -0.101 0.000 1.130 282 M CA 0.337 55.598 55.300 -0.064 0.000 1.002 282 M CB -0.324 32.266 32.600 -0.016 0.000 1.524 282 M HN 0.408 nan 8.290 nan 0.000 0.482 283 G N 0.524 109.216 108.800 -0.179 0.000 2.148 283 G HA2 -0.156 3.805 3.960 0.001 0.000 0.157 283 G HA3 -0.156 3.805 3.960 0.001 0.000 0.157 283 G C -0.253 174.557 174.900 -0.150 0.000 1.012 283 G CA -0.324 44.659 45.100 -0.195 0.000 0.677 283 G HN 0.406 nan 8.290 nan 0.000 0.506 284 D N 1.530 121.852 120.400 -0.129 0.000 2.338 284 D HA 0.408 5.049 4.640 0.001 0.000 0.255 284 D C 1.655 177.902 176.300 -0.088 0.000 1.237 284 D CA 0.548 54.495 54.000 -0.088 0.000 0.883 284 D CB 0.887 41.653 40.800 -0.058 0.000 1.087 284 D HN 0.312 nan 8.370 nan 0.000 0.485 285 S N 1.302 116.958 115.700 -0.074 0.000 2.605 285 S HA -0.027 4.444 4.470 0.001 0.000 0.217 285 S C 1.391 175.952 174.600 -0.064 0.000 0.958 285 S CA 0.161 58.337 58.200 -0.041 0.000 0.919 285 S CB 0.010 63.190 63.200 -0.034 0.000 0.780 285 S HN 0.361 nan 8.310 nan 0.000 0.507 286 S N 1.137 116.770 115.700 -0.112 0.000 2.539 286 S HA 0.065 4.535 4.470 0.001 0.000 0.226 286 S C 1.828 176.262 174.600 -0.277 0.000 1.054 286 S CA 0.414 58.526 58.200 -0.147 0.000 0.910 286 S CB -0.806 62.331 63.200 -0.105 0.000 0.818 286 S HN 0.564 nan 8.310 nan 0.000 0.490 287 V N 0.525 120.203 119.914 -0.394 0.000 2.392 287 V HA -0.236 3.885 4.120 0.001 0.000 0.249 287 V C 2.624 177.909 176.094 -1.348 0.000 1.059 287 V CA 2.172 64.000 62.300 -0.787 0.000 1.051 287 V CB -1.544 29.793 31.823 -0.811 0.000 0.658 287 V HN 0.495 nan 8.190 nan 0.000 0.455 288 Q N 0.082 119.237 119.800 -1.076 0.000 2.030 288 Q HA -0.270 4.070 4.340 0.001 0.000 0.204 288 Q C 2.190 177.934 176.000 -0.427 0.000 0.986 288 Q CA 2.379 57.647 55.803 -0.892 0.000 0.843 288 Q CB -0.214 28.242 28.738 -0.470 0.000 0.904 288 Q HN 0.721 nan 8.270 nan 0.000 0.420 289 D N -0.226 120.006 120.400 -0.280 0.000 2.178 289 D HA -0.148 4.493 4.640 0.001 0.000 0.202 289 D C 1.917 178.151 176.300 -0.110 0.000 0.974 289 D CA 0.962 54.885 54.000 -0.129 0.000 0.841 289 D CB -0.047 40.702 40.800 -0.085 0.000 0.953 289 D HN 0.376 nan 8.370 nan 0.000 0.478 290 Q N -0.329 119.348 119.800 -0.204 0.000 2.030 290 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 290 Q C 2.279 178.293 176.000 0.023 0.000 0.986 290 Q CA 1.090 56.825 55.803 -0.114 0.000 0.843 290 Q CB -0.120 28.514 28.738 -0.174 0.000 0.904 290 Q HN 0.403 nan 8.270 nan 0.000 0.420 291 W N 1.303 122.554 121.300 -0.082 0.000 2.338 291 W HA -0.143 4.518 4.660 0.002 0.000 0.304 291 W C 2.101 178.591 176.519 -0.048 0.000 1.212 291 W CA 0.794 58.083 57.345 -0.092 0.000 1.264 291 W CB -0.941 28.426 29.460 -0.156 0.000 1.142 291 W HN 0.222 nan 8.180 nan 0.000 0.512 292 K N 0.545 121.061 120.400 0.193 0.000 2.032 292 K HA -0.207 4.114 4.320 0.001 0.000 0.209 292 K C 1.884 178.569 176.600 0.143 0.000 1.048 292 K CA 1.780 58.166 56.287 0.165 0.000 0.927 292 K CB -0.115 32.453 32.500 0.113 0.000 0.712 292 K HN -0.087 nan 8.250 nan 0.000 0.441 293 E N 0.625 120.887 120.200 0.104 0.000 2.031 293 E HA -0.187 4.163 4.350 0.001 0.000 0.193 293 E C 2.082 178.744 176.600 0.103 0.000 0.994 293 E CA 1.033 57.501 56.400 0.113 0.000 0.800 293 E CB -0.251 29.496 29.700 0.079 0.000 0.752 293 E HN 0.221 nan 8.360 nan 0.000 0.447 294 L N 1.477 122.713 121.223 0.021 0.000 2.191 294 L HA -0.152 4.189 4.340 0.001 0.000 0.212 294 L C 2.533 179.134 176.870 -0.449 0.000 1.103 294 L CA 1.640 56.384 54.840 -0.159 0.000 0.769 294 L CB -0.995 41.036 42.059 -0.046 0.000 0.908 294 L HN 0.111 nan 8.230 nan 0.000 0.438 295 S N -1.599 113.992 115.700 -0.183 0.000 2.453 295 S HA -0.170 4.301 4.470 0.001 0.000 0.231 295 S C 0.737 175.264 174.600 -0.121 0.000 1.005 295 S CA 0.538 58.623 58.200 -0.192 0.000 0.949 295 S CB -0.759 62.505 63.200 0.108 0.000 0.774 295 S HN 0.661 nan 8.310 nan 0.000 0.510 296 H N 1.385 120.508 119.070 0.088 0.000 2.826 296 H HA -0.134 4.423 4.556 0.001 0.000 0.306 296 H C 0.884 176.310 175.328 0.163 0.000 1.235 296 H CA 0.568 56.669 56.048 0.088 0.000 1.150 296 H CB -1.948 27.836 29.762 0.036 0.000 1.409 296 H HN 0.877 nan 8.280 nan 0.000 0.420 297 E N -0.057 120.350 120.200 0.345 0.000 2.409 297 E HA -0.064 4.287 4.350 0.001 0.000 0.198 297 E C 0.363 177.035 176.600 0.120 0.000 1.024 297 E CA 0.743 57.326 56.400 0.306 0.000 0.861 297 E CB 0.387 30.282 29.700 0.324 0.000 0.788 297 E HN 0.446 nan 8.360 nan 0.000 0.521 298 D N 0.000 120.471 120.400 0.118 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.034 54.000 0.057 0.000 0.868 298 D CB 0.000 40.833 40.800 0.055 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683