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 2fou_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSHHWGYGKH NGPEHWHKDF PIAKGERQSP VDIDTHTAKY DPSLKPLSVS DATA SEQUENCE YDQATSLRIL NNGHAFNVEF DDSQDKAVLK GGPLDGTYRL IQFHFHWGSL DATA SEQUENCE DGQGSEHTVD KKKYAAELHL VHWNTXKYGD FGKAVQQPDG LAVLGIFLKV DATA SEQUENCE GSAKPGLQKV VDVLDSIKTK GKSADFTNFD PRGLLPESLD YWTYPGSLTT DATA SEQUENCE PPLLEXVTWI VLKEPISVSS EQVLKFRKLN FNGEGEPEEL MVDNWRPAQP DATA SEQUENCE LKNRQIKASF K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.561 176.300 0.435 0.000 1.140 1 M CA 0.000 55.414 55.300 0.191 0.000 0.988 1 M CB 0.000 32.703 32.600 0.171 0.000 1.302 2 S N 1.207 117.112 115.700 0.341 0.000 3.716 2 S HA -0.149 4.301 4.470 -0.034 0.000 0.741 2 S C -1.261 173.604 174.600 0.442 0.000 1.683 2 S CA 0.823 59.240 58.200 0.362 0.000 1.667 2 S CB -0.477 62.905 63.200 0.303 0.000 0.373 2 S HN 1.843 nan 8.310 nan 0.000 0.933 3 H N 1.781 120.930 119.070 0.130 0.000 2.651 3 H HA 0.597 5.129 4.556 -0.040 0.000 0.353 3 H C 0.908 176.289 175.328 0.087 0.000 1.178 3 H CA 0.158 56.211 56.048 0.008 0.000 1.224 3 H CB 0.226 29.838 29.762 -0.250 0.000 1.702 3 H HN 1.063 nan 8.280 nan 0.000 0.550 4 H N -2.050 116.991 119.070 -0.048 0.000 3.642 4 H HA -0.152 4.378 4.556 -0.042 0.000 0.185 4 H C -0.126 175.175 175.328 -0.046 0.000 0.992 4 H CA 0.563 56.535 56.048 -0.127 0.000 1.216 4 H CB -0.982 28.631 29.762 -0.249 0.000 1.055 4 H HN 0.770 nan 8.280 nan 0.000 0.351 5 W N 1.859 123.204 121.300 0.075 0.000 2.184 5 W HA 0.537 5.200 4.660 0.004 0.000 0.338 5 W C 0.378 176.892 176.519 -0.008 0.000 1.257 5 W CA 0.185 57.536 57.345 0.011 0.000 1.243 5 W CB 0.589 29.899 29.460 -0.250 0.000 1.122 5 W HN 0.237 nan 8.180 nan 0.000 0.585 6 G N 1.177 110.124 108.800 0.245 0.000 2.604 6 G HA2 0.342 4.282 3.960 -0.034 0.000 0.242 6 G HA3 0.342 4.282 3.960 -0.034 0.000 0.242 6 G C -1.734 173.130 174.900 -0.060 0.000 1.208 6 G CA -0.636 44.397 45.100 -0.111 0.000 0.912 6 G HN 0.449 nan 8.290 nan 0.000 0.502 7 Y N 0.819 121.131 120.300 0.020 0.000 2.675 7 Y HA 0.458 4.980 4.550 -0.046 0.000 0.248 7 Y C 1.551 177.392 175.900 -0.098 0.000 1.161 7 Y CA -0.215 57.882 58.100 -0.005 0.000 1.203 7 Y CB 1.019 39.477 38.460 -0.004 0.000 1.262 7 Y HN 0.660 nan 8.280 nan 0.000 0.544 8 G N 0.192 108.986 108.800 -0.009 0.000 2.588 8 G HA2 0.118 4.058 3.960 -0.034 0.000 0.281 8 G HA3 0.118 4.058 3.960 -0.034 0.000 0.281 8 G C 0.859 175.727 174.900 -0.054 0.000 1.236 8 G CA -0.330 44.754 45.100 -0.026 0.000 0.969 8 G HN 0.162 nan 8.290 nan 0.000 0.504 9 K N -1.143 119.178 120.400 -0.132 0.000 2.147 9 K HA -0.101 4.199 4.320 -0.034 0.000 0.205 9 K C 1.872 178.322 176.600 -0.250 0.000 1.049 9 K CA 1.682 57.819 56.287 -0.249 0.000 0.936 9 K CB -0.229 32.015 32.500 -0.427 0.000 0.722 9 K HN 0.660 nan 8.250 nan 0.000 0.446 10 H N -1.230 117.819 119.070 -0.035 0.000 2.553 10 H HA 0.151 4.685 4.556 -0.036 0.000 0.265 10 H C 0.093 175.144 175.328 -0.461 0.000 0.964 10 H CA 0.631 56.556 56.048 -0.205 0.000 1.156 10 H CB 0.304 29.975 29.762 -0.152 0.000 1.411 10 H HN 0.374 nan 8.280 nan 0.000 0.558 11 N N -0.638 117.993 118.700 -0.116 0.000 2.193 11 N HA 0.092 4.812 4.740 -0.034 0.000 0.236 11 N C 0.471 176.117 175.510 0.227 0.000 1.347 11 N CA 0.177 53.220 53.050 -0.012 0.000 0.812 11 N CB -0.093 38.411 38.487 0.029 0.000 1.297 11 N HN 0.158 nan 8.380 nan 0.000 0.499 12 G N 1.127 110.007 108.800 0.133 0.000 2.525 12 G HA2 0.370 4.309 3.960 -0.034 0.000 0.287 12 G HA3 0.370 4.309 3.960 -0.034 0.000 0.287 12 G C -1.552 172.934 174.900 -0.690 0.000 1.350 12 G CA -1.290 43.745 45.100 -0.108 0.000 1.039 12 G HN -0.110 nan 8.290 nan 0.000 0.513 13 P HA -0.116 nan 4.420 nan 0.000 0.217 13 P C 1.552 178.363 177.300 -0.814 0.000 1.148 13 P CA 1.093 63.149 63.100 -1.741 0.000 0.834 13 P CB 0.241 31.274 31.700 -1.113 0.000 0.783 14 E N -1.920 117.995 120.200 -0.475 0.000 2.347 14 E HA -0.144 4.186 4.350 -0.034 0.000 0.196 14 E C 1.517 178.003 176.600 -0.190 0.000 1.008 14 E CA 0.899 57.117 56.400 -0.303 0.000 0.852 14 E CB -0.451 29.047 29.700 -0.336 0.000 0.783 14 E HN 0.554 nan 8.360 nan 0.000 0.505 15 H N -1.912 117.131 119.070 -0.045 0.000 2.595 15 H HA 0.008 4.545 4.556 -0.032 0.000 0.265 15 H C 1.425 176.858 175.328 0.174 0.000 0.953 15 H CA 0.042 56.135 56.048 0.075 0.000 1.197 15 H CB 0.129 29.941 29.762 0.082 0.000 1.438 15 H HN 0.217 nan 8.280 nan 0.000 0.531 16 W N 1.953 123.352 121.300 0.166 0.000 2.350 16 W HA -0.141 4.499 4.660 -0.033 0.000 0.289 16 W C 2.412 179.025 176.519 0.156 0.000 1.215 16 W CA 1.377 58.819 57.345 0.162 0.000 1.236 16 W CB -1.219 28.263 29.460 0.037 0.000 1.130 16 W HN 0.576 nan 8.180 nan 0.000 0.541 17 H N -0.772 118.473 119.070 0.292 0.000 2.489 17 H HA -0.044 4.492 4.556 -0.033 0.000 0.295 17 H C 1.775 177.173 175.328 0.116 0.000 1.082 17 H CA 1.838 57.994 56.048 0.180 0.000 1.295 17 H CB -0.621 29.197 29.762 0.094 0.000 1.380 17 H HN 0.034 nan 8.280 nan 0.000 0.548 18 K N 0.080 120.157 120.400 -0.538 0.000 2.148 18 K HA -0.082 4.218 4.320 -0.034 0.000 0.204 18 K C 0.996 177.473 176.600 -0.205 0.000 1.050 18 K CA 1.420 57.483 56.287 -0.374 0.000 0.942 18 K CB 0.233 32.543 32.500 -0.316 0.000 0.724 18 K HN 0.536 nan 8.250 nan 0.000 0.446 19 D N -0.936 119.331 120.400 -0.220 0.000 2.423 19 D HA 0.051 4.671 4.640 -0.034 0.000 0.208 19 D C -0.397 175.396 176.300 -0.844 0.000 1.068 19 D CA 0.476 54.167 54.000 -0.515 0.000 0.860 19 D CB 0.591 41.000 40.800 -0.650 0.000 0.992 19 D HN 0.050 nan 8.370 nan 0.000 0.504 20 F N 1.201 121.134 119.950 -0.028 0.000 2.660 20 F HA 0.266 4.772 4.527 -0.034 0.000 0.352 20 F C -1.817 174.000 175.800 0.028 0.000 1.257 20 F CA -1.813 56.168 58.000 -0.032 0.000 1.200 20 F CB 1.626 40.562 39.000 -0.106 0.000 1.473 20 F HN -0.227 nan 8.300 nan 0.000 0.561 21 P HA -0.173 nan 4.420 nan 0.000 0.222 21 P C 1.880 179.257 177.300 0.129 0.000 1.147 21 P CA 0.985 64.159 63.100 0.123 0.000 0.790 21 P CB 0.602 32.342 31.700 0.067 0.000 0.780 22 I N 0.518 121.161 120.570 0.122 0.000 2.850 22 I HA -0.142 4.008 4.170 -0.034 0.000 0.266 22 I C 2.127 178.313 176.117 0.115 0.000 1.257 22 I CA 0.298 61.659 61.300 0.102 0.000 1.465 22 I CB -1.034 37.018 38.000 0.085 0.000 1.091 22 I HN -0.136 nan 8.210 nan 0.000 0.467 23 A N -0.164 122.754 122.820 0.164 0.000 2.032 23 A HA -0.228 4.071 4.320 -0.034 0.000 0.221 23 A C 2.091 179.744 177.584 0.114 0.000 1.165 23 A CA 1.591 53.731 52.037 0.172 0.000 0.645 23 A CB -0.515 18.647 19.000 0.270 0.000 0.807 23 A HN 0.502 nan 8.150 nan 0.000 0.453 24 K N -0.127 120.328 120.400 0.091 0.000 2.493 24 K HA 0.232 4.531 4.320 -0.034 0.000 0.207 24 K C 0.915 177.539 176.600 0.041 0.000 1.033 24 K CA 0.078 56.390 56.287 0.041 0.000 1.161 24 K CB 0.439 32.946 32.500 0.012 0.000 0.873 24 K HN 0.409 nan 8.250 nan 0.000 0.491 25 G N 0.798 109.632 108.800 0.057 0.000 2.553 25 G HA2 -0.019 3.921 3.960 -0.034 0.000 0.278 25 G HA3 -0.019 3.921 3.960 -0.034 0.000 0.278 25 G C 0.507 175.437 174.900 0.050 0.000 1.349 25 G CA -0.353 44.779 45.100 0.053 0.000 1.037 25 G HN 0.086 nan 8.290 nan 0.000 0.508 26 E N -0.592 119.639 120.200 0.053 0.000 2.478 26 E HA -0.002 4.328 4.350 -0.034 0.000 0.194 26 E C 1.102 177.746 176.600 0.074 0.000 1.045 26 E CA 0.299 56.731 56.400 0.053 0.000 0.868 26 E CB 0.299 30.027 29.700 0.047 0.000 0.885 26 E HN 0.634 nan 8.360 nan 0.000 0.505 27 R N 0.307 120.863 120.500 0.094 0.000 2.593 27 R HA 0.263 4.582 4.340 -0.034 0.000 0.258 27 R C -0.160 176.239 176.300 0.165 0.000 1.410 27 R CA -0.406 55.777 56.100 0.138 0.000 1.537 27 R CB 0.284 30.669 30.300 0.142 0.000 1.362 27 R HN -0.235 nan 8.270 nan 0.000 0.734 28 Q N 0.871 120.753 119.800 0.136 0.000 2.260 28 Q HA 0.428 4.747 4.340 -0.034 0.000 0.242 28 Q C -0.416 175.675 176.000 0.152 0.000 0.932 28 Q CA -0.173 55.710 55.803 0.133 0.000 0.891 28 Q CB 2.112 30.904 28.738 0.090 0.000 1.222 28 Q HN 0.363 nan 8.270 nan 0.000 0.453 29 S N 1.838 117.620 115.700 0.136 0.000 2.599 29 S HA 0.646 5.096 4.470 -0.034 0.000 0.294 29 S C -2.354 172.208 174.600 -0.063 0.000 1.094 29 S CA -1.120 57.096 58.200 0.027 0.000 0.931 29 S CB 2.088 65.303 63.200 0.025 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.464 nan 4.420 nan 0.000 0.289 30 P C -0.936 176.171 177.300 -0.322 0.000 1.299 30 P CA -0.402 62.336 63.100 -0.605 0.000 0.766 30 P CB 0.517 31.682 31.700 -0.892 0.000 1.226 31 V N -4.372 115.347 119.914 -0.325 0.000 3.130 31 V HA 0.537 4.637 4.120 -0.034 0.000 0.310 31 V C -0.723 175.293 176.094 -0.131 0.000 1.158 31 V CA -1.119 61.048 62.300 -0.221 0.000 1.029 31 V CB 1.442 33.037 31.823 -0.380 0.000 1.057 31 V HN 0.407 nan 8.190 nan 0.000 0.436 32 D N 1.163 121.488 120.400 -0.124 0.000 2.351 32 D HA 0.392 5.012 4.640 -0.034 0.000 0.251 32 D C -0.270 175.931 176.300 -0.165 0.000 1.137 32 D CA -0.003 53.935 54.000 -0.104 0.000 0.879 32 D CB 0.752 41.499 40.800 -0.089 0.000 1.181 32 D HN 0.628 nan 8.370 nan 0.000 0.448 33 I N 3.345 123.798 120.570 -0.196 0.000 2.287 33 I HA 0.133 4.283 4.170 -0.034 0.000 0.290 33 I C -0.023 175.905 176.117 -0.315 0.000 1.069 33 I CA -0.486 60.600 61.300 -0.357 0.000 1.237 33 I CB 0.865 38.494 38.000 -0.618 0.000 1.418 33 I HN 0.389 nan 8.210 nan 0.000 0.481 34 D N 4.265 124.537 120.400 -0.215 0.000 2.365 34 D HA 0.051 4.671 4.640 -0.034 0.000 0.237 34 D C 1.554 177.786 176.300 -0.113 0.000 1.190 34 D CA -0.164 53.772 54.000 -0.107 0.000 0.867 34 D CB 1.031 41.805 40.800 -0.044 0.000 1.050 34 D HN 0.649 nan 8.370 nan 0.000 0.491 35 T N 0.762 115.245 114.554 -0.118 0.000 2.915 35 T HA -0.181 4.148 4.350 -0.034 0.000 0.269 35 T C 1.340 175.966 174.700 -0.122 0.000 1.071 35 T CA 1.119 63.156 62.100 -0.105 0.000 1.132 35 T CB -0.312 68.522 68.868 -0.055 0.000 0.878 35 T HN 0.481 nan 8.240 nan 0.000 0.479 36 H N 0.389 119.480 119.070 0.036 0.000 2.512 36 H HA 0.210 4.746 4.556 -0.034 0.000 0.279 36 H C 2.231 177.572 175.328 0.022 0.000 0.999 36 H CA 1.455 57.524 56.048 0.036 0.000 1.283 36 H CB 0.032 29.806 29.762 0.020 0.000 1.421 36 H HN 0.351 nan 8.280 nan 0.000 0.554 37 T N -0.153 114.461 114.554 0.101 0.000 3.051 37 T HA 0.268 4.598 4.350 -0.034 0.000 0.255 37 T C 1.085 175.805 174.700 0.034 0.000 1.085 37 T CA 0.373 62.505 62.100 0.053 0.000 1.109 37 T CB -0.062 68.822 68.868 0.026 0.000 0.921 37 T HN 0.374 nan 8.240 nan 0.000 0.488 38 A N 1.977 124.814 122.820 0.029 0.000 2.498 38 A HA 0.380 4.680 4.320 -0.034 0.000 0.239 38 A C 0.289 177.907 177.584 0.056 0.000 1.068 38 A CA 0.121 52.192 52.037 0.058 0.000 0.766 38 A CB 0.135 19.212 19.000 0.130 0.000 1.003 38 A HN 0.316 nan 8.150 nan 0.000 0.497 39 K N 1.586 122.014 120.400 0.047 0.000 2.270 39 K HA 0.353 4.652 4.320 -0.034 0.000 0.255 39 K C -1.053 175.551 176.600 0.007 0.000 0.936 39 K CA -0.676 55.629 56.287 0.029 0.000 0.809 39 K CB 0.953 33.466 32.500 0.022 0.000 1.131 39 K HN 0.678 nan 8.250 nan 0.000 0.427 40 Y N 2.936 123.161 120.300 -0.126 0.000 2.717 40 Y HA -0.033 4.497 4.550 -0.034 0.000 0.330 40 Y C -0.449 175.393 175.900 -0.098 0.000 1.217 40 Y CA 0.452 58.452 58.100 -0.168 0.000 1.506 40 Y CB 0.497 38.858 38.460 -0.165 0.000 1.268 40 Y HN 0.523 nan 8.280 nan 0.000 0.561 41 D N 8.493 128.442 120.400 -0.751 0.000 2.461 41 D HA 0.310 4.930 4.640 -0.034 0.000 0.240 41 D C -2.219 173.586 176.300 -0.826 0.000 1.094 41 D CA -2.442 51.196 54.000 -0.604 0.000 0.868 41 D CB 1.695 42.334 40.800 -0.269 0.000 1.062 41 D HN 0.332 nan 8.370 nan 0.000 0.530 42 P HA -0.081 nan 4.420 nan 0.000 0.228 42 P C 1.096 178.273 177.300 -0.205 0.000 1.151 42 P CA 0.702 63.540 63.100 -0.437 0.000 0.770 42 P CB 0.218 31.808 31.700 -0.183 0.000 0.786 43 S N -1.681 113.911 115.700 -0.181 0.000 2.562 43 S HA 0.039 4.488 4.470 -0.034 0.000 0.221 43 S C 0.758 175.320 174.600 -0.064 0.000 0.975 43 S CA -0.101 58.045 58.200 -0.090 0.000 0.918 43 S CB -1.102 62.060 63.200 -0.064 0.000 0.772 43 S HN 0.029 nan 8.310 nan 0.000 0.531 44 L N 2.322 123.493 121.223 -0.085 0.000 2.499 44 L HA 0.204 4.524 4.340 -0.034 0.000 0.273 44 L C 0.530 177.407 176.870 0.012 0.000 1.195 44 L CA -0.037 54.796 54.840 -0.011 0.000 0.882 44 L CB 0.320 42.387 42.059 0.013 0.000 1.133 44 L HN 0.152 nan 8.230 nan 0.000 0.483 45 K N 3.756 124.174 120.400 0.030 0.000 2.107 45 K HA 0.339 4.639 4.320 -0.034 0.000 0.251 45 K C -2.253 174.374 176.600 0.046 0.000 1.012 45 K CA -1.624 54.677 56.287 0.023 0.000 0.920 45 K CB 0.240 32.743 32.500 0.006 0.000 1.033 45 K HN 0.287 nan 8.250 nan 0.000 0.478 46 P HA -0.036 nan 4.420 nan 0.000 0.268 46 P C -0.982 176.330 177.300 0.020 0.000 1.205 46 P CA -0.298 62.827 63.100 0.041 0.000 0.771 46 P CB 0.396 32.105 31.700 0.015 0.000 0.858 47 L N 2.873 124.118 121.223 0.036 0.000 2.331 47 L HA 0.375 4.695 4.340 -0.034 0.000 0.278 47 L C 0.144 176.955 176.870 -0.098 0.000 1.106 47 L CA 0.513 55.315 54.840 -0.064 0.000 0.824 47 L CB 0.577 42.574 42.059 -0.103 0.000 1.142 47 L HN 0.239 nan 8.230 nan 0.000 0.443 48 S N 4.495 120.110 115.700 -0.142 0.000 2.669 48 S HA 0.558 5.008 4.470 -0.034 0.000 0.315 48 S C -0.997 173.474 174.600 -0.215 0.000 1.106 48 S CA -0.686 57.427 58.200 -0.145 0.000 1.107 48 S CB 0.624 63.761 63.200 -0.105 0.000 0.990 48 S HN 0.388 nan 8.310 nan 0.000 0.471 49 V N 4.888 124.638 119.914 -0.273 0.000 2.348 49 V HA 0.471 4.571 4.120 -0.034 0.000 0.270 49 V C 0.418 176.272 176.094 -0.400 0.000 1.037 49 V CA -0.470 61.553 62.300 -0.462 0.000 0.872 49 V CB 1.065 32.542 31.823 -0.577 0.000 1.002 49 V HN 0.821 nan 8.190 nan 0.000 0.464 50 S N 4.721 120.250 115.700 -0.286 0.000 2.426 50 S HA 0.459 4.908 4.470 -0.034 0.000 0.236 50 S C -0.188 174.486 174.600 0.123 0.000 1.368 50 S CA -0.426 57.724 58.200 -0.083 0.000 1.154 50 S CB 0.011 63.189 63.200 -0.037 0.000 1.037 50 S HN 0.605 nan 8.310 nan 0.000 0.481 51 Y N 1.928 122.211 120.300 -0.028 0.000 2.531 51 Y HA 0.175 4.706 4.550 -0.031 0.000 0.249 51 Y C 1.772 177.669 175.900 -0.004 0.000 1.168 51 Y CA -1.122 56.964 58.100 -0.022 0.000 1.226 51 Y CB -0.168 38.273 38.460 -0.033 0.000 1.177 51 Y HN 0.602 nan 8.280 nan 0.000 0.527 52 D N -0.528 119.951 120.400 0.132 0.000 2.182 52 D HA -0.180 4.440 4.640 -0.034 0.000 0.201 52 D C 0.989 177.335 176.300 0.077 0.000 0.986 52 D CA 1.139 55.187 54.000 0.080 0.000 0.847 52 D CB -0.012 40.814 40.800 0.044 0.000 0.942 52 D HN 0.223 nan 8.370 nan 0.000 0.467 53 Q N 0.324 120.173 119.800 0.082 0.000 2.222 53 Q HA 0.362 4.682 4.340 -0.034 0.000 0.206 53 Q C 0.086 176.145 176.000 0.098 0.000 0.877 53 Q CA -0.235 55.613 55.803 0.075 0.000 0.958 53 Q CB 0.638 29.411 28.738 0.058 0.000 1.075 53 Q HN 0.345 nan 8.270 nan 0.000 0.483 54 A N 0.983 123.872 122.820 0.115 0.000 2.540 54 A HA 0.196 4.496 4.320 -0.034 0.000 0.239 54 A C 0.106 177.840 177.584 0.249 0.000 1.061 54 A CA 0.541 52.674 52.037 0.161 0.000 0.758 54 A CB 0.225 19.284 19.000 0.098 0.000 0.991 54 A HN 0.099 nan 8.150 nan 0.000 0.502 55 T N 2.745 117.493 114.554 0.324 0.000 3.060 55 T HA 0.412 4.741 4.350 -0.034 0.000 0.367 55 T C 0.311 175.102 174.700 0.152 0.000 1.229 55 T CA 0.010 62.236 62.100 0.210 0.000 1.104 55 T CB 0.197 69.147 68.868 0.137 0.000 1.083 55 T HN 0.938 nan 8.240 nan 0.000 0.524 56 S N 3.088 118.770 115.700 -0.030 0.000 2.585 56 S HA 0.477 4.927 4.470 -0.034 0.000 0.273 56 S C 0.850 175.315 174.600 -0.224 0.000 1.339 56 S CA -0.713 57.194 58.200 -0.489 0.000 1.028 56 S CB 0.866 63.855 63.200 -0.352 0.000 0.906 56 S HN 0.571 nan 8.310 nan 0.000 0.528 57 L N 0.500 121.578 121.223 -0.241 0.000 2.638 57 L HA 0.496 4.816 4.340 -0.034 0.000 0.195 57 L C 1.132 177.974 176.870 -0.047 0.000 1.065 57 L CA -0.047 54.733 54.840 -0.100 0.000 0.859 57 L CB 0.209 42.223 42.059 -0.075 0.000 1.269 57 L HN 0.723 nan 8.230 nan 0.000 0.484 58 R N -0.056 120.404 120.500 -0.067 0.000 2.692 58 R HA 0.543 4.863 4.340 -0.034 0.000 0.269 58 R C -2.061 174.177 176.300 -0.104 0.000 1.030 58 R CA -0.557 55.522 56.100 -0.034 0.000 0.882 58 R CB 2.781 33.051 30.300 -0.051 0.000 1.250 58 R HN -0.000 nan 8.270 nan 0.000 0.465 59 I N 3.678 124.168 120.570 -0.134 0.000 2.509 59 I HA 0.476 4.626 4.170 -0.034 0.000 0.293 59 I C -1.745 174.285 176.117 -0.144 0.000 1.020 59 I CA -1.119 60.028 61.300 -0.255 0.000 1.088 59 I CB 1.763 39.432 38.000 -0.553 0.000 1.267 59 I HN 0.566 nan 8.210 nan 0.000 0.430 60 L N 7.978 129.151 121.223 -0.082 0.000 2.410 60 L HA 0.517 4.837 4.340 -0.034 0.000 0.270 60 L C -1.121 175.765 176.870 0.027 0.000 0.983 60 L CA -0.314 54.504 54.840 -0.036 0.000 0.822 60 L CB 1.716 43.756 42.059 -0.032 0.000 1.285 60 L HN 0.582 nan 8.230 nan 0.000 0.409 61 N N 2.820 121.531 118.700 0.019 0.000 2.420 61 N HA 0.143 4.863 4.740 -0.034 0.000 0.249 61 N C -0.113 175.409 175.510 0.021 0.000 1.033 61 N CA -0.142 52.942 53.050 0.057 0.000 0.944 61 N CB 0.687 39.191 38.487 0.030 0.000 1.113 61 N HN 0.762 nan 8.380 nan 0.000 0.502 62 N N 3.053 121.769 118.700 0.027 0.000 2.268 62 N HA 0.147 4.867 4.740 -0.034 0.000 0.204 62 N C 1.020 176.430 175.510 -0.167 0.000 1.124 62 N CA 0.302 53.337 53.050 -0.025 0.000 0.838 62 N CB 0.017 38.525 38.487 0.035 0.000 0.994 62 N HN 0.636 nan 8.380 nan 0.000 0.489 63 G N -0.217 108.503 108.800 -0.133 0.000 2.199 63 G HA2 -0.312 3.628 3.960 -0.034 0.000 0.254 63 G HA3 -0.312 3.628 3.960 -0.034 0.000 0.254 63 G C 0.615 175.371 174.900 -0.241 0.000 0.982 63 G CA 0.658 45.624 45.100 -0.223 0.000 0.632 63 G HN 0.561 nan 8.290 nan 0.000 0.529 64 H N -0.739 118.428 119.070 0.163 0.000 2.926 64 H HA 0.652 5.225 4.556 0.029 0.000 0.249 64 H C 1.314 176.756 175.328 0.189 0.000 0.963 64 H CA 1.327 57.528 56.048 0.255 0.000 1.158 64 H CB 0.720 30.595 29.762 0.189 0.000 1.445 64 H HN 1.101 nan 8.280 nan 0.000 0.452 65 A N 0.779 123.710 122.820 0.185 0.000 2.588 65 A HA 0.509 4.809 4.320 -0.034 0.000 0.309 65 A C -1.776 175.914 177.584 0.176 0.000 1.173 65 A CA -0.697 51.389 52.037 0.083 0.000 0.631 65 A CB 0.386 19.338 19.000 -0.079 0.000 1.364 65 A HN 0.108 nan 8.150 nan 0.000 0.526 66 F N -0.047 120.002 119.950 0.164 0.000 2.508 66 F HA 0.771 5.265 4.527 -0.054 0.000 0.325 66 F C -0.558 175.262 175.800 0.033 0.000 1.090 66 F CA -0.828 57.191 58.000 0.032 0.000 0.945 66 F CB 1.365 40.327 39.000 -0.063 0.000 1.156 66 F HN 0.488 nan 8.300 nan 0.000 0.463 67 N N 1.833 120.584 118.700 0.085 0.000 2.372 67 N HA 0.548 5.268 4.740 -0.034 0.000 0.291 67 N C -1.627 173.793 175.510 -0.149 0.000 1.024 67 N CA -1.038 51.991 53.050 -0.036 0.000 0.873 67 N CB 2.636 41.104 38.487 -0.032 0.000 1.206 67 N HN 0.433 nan 8.380 nan 0.000 0.486 68 V N 2.266 121.930 119.914 -0.417 0.000 2.364 68 V HA 0.169 4.268 4.120 -0.034 0.000 0.272 68 V C 0.013 175.865 176.094 -0.403 0.000 1.036 68 V CA -0.313 61.623 62.300 -0.608 0.000 0.880 68 V CB 0.677 31.811 31.823 -1.149 0.000 0.991 68 V HN 0.663 nan 8.190 nan 0.000 0.460 69 E N 4.029 124.045 120.200 -0.306 0.000 2.214 69 E HA 0.615 4.945 4.350 -0.034 0.000 0.274 69 E C -1.319 175.084 176.600 -0.328 0.000 0.977 69 E CA -0.400 55.908 56.400 -0.153 0.000 0.827 69 E CB 1.800 31.441 29.700 -0.099 0.000 1.130 69 E HN 0.495 nan 8.360 nan 0.000 0.394 70 F N 0.561 120.508 119.950 -0.004 0.000 2.538 70 F HA 0.171 4.678 4.527 -0.033 0.000 0.325 70 F C 0.300 176.128 175.800 0.047 0.000 1.066 70 F CA -1.081 56.938 58.000 0.031 0.000 0.946 70 F CB 1.237 40.251 39.000 0.022 0.000 1.199 70 F HN 0.298 nan 8.300 nan 0.000 0.473 71 D N 1.741 122.267 120.400 0.211 0.000 2.346 71 D HA 0.060 4.680 4.640 -0.034 0.000 0.260 71 D C -0.129 176.290 176.300 0.200 0.000 1.252 71 D CA -0.003 54.095 54.000 0.164 0.000 0.895 71 D CB 0.356 41.227 40.800 0.118 0.000 1.097 71 D HN 0.525 nan 8.370 nan 0.000 0.489 72 D N 1.017 121.549 120.400 0.221 0.000 2.643 72 D HA -0.033 4.587 4.640 -0.034 0.000 0.244 72 D C 0.739 177.208 176.300 0.281 0.000 1.257 72 D CA -0.267 53.892 54.000 0.264 0.000 0.831 72 D CB -0.349 40.721 40.800 0.450 0.000 1.043 72 D HN 0.182 nan 8.370 nan 0.000 0.488 73 S N -1.121 114.693 115.700 0.191 0.000 2.558 73 S HA 0.077 4.527 4.470 -0.034 0.000 0.217 73 S C 0.652 175.329 174.600 0.128 0.000 0.975 73 S CA -0.065 58.236 58.200 0.167 0.000 0.912 73 S CB -0.007 63.262 63.200 0.115 0.000 0.776 73 S HN 0.296 nan 8.310 nan 0.000 0.526 74 Q N -0.076 119.784 119.800 0.100 0.000 2.511 74 Q HA 0.327 4.647 4.340 -0.034 0.000 0.289 74 Q C -1.808 174.206 176.000 0.023 0.000 1.021 74 Q CA -0.932 54.905 55.803 0.056 0.000 0.785 74 Q CB 0.994 29.762 28.738 0.048 0.000 1.472 74 Q HN 0.008 nan 8.270 nan 0.000 0.411 75 D N 1.571 121.966 120.400 -0.008 0.000 2.745 75 D HA 0.031 4.651 4.640 -0.034 0.000 0.229 75 D C 0.356 176.658 176.300 0.004 0.000 1.088 75 D CA 0.509 54.490 54.000 -0.031 0.000 1.054 75 D CB 0.265 41.036 40.800 -0.047 0.000 1.132 75 D HN 0.295 nan 8.370 nan 0.000 0.464 76 K N 0.115 120.531 120.400 0.027 0.000 2.167 76 K HA 0.094 4.394 4.320 -0.034 0.000 0.203 76 K C 0.690 177.326 176.600 0.059 0.000 1.052 76 K CA 0.534 56.852 56.287 0.051 0.000 0.956 76 K CB 0.514 33.060 32.500 0.077 0.000 0.735 76 K HN 0.131 nan 8.250 nan 0.000 0.451 77 A N 1.250 124.098 122.820 0.046 0.000 2.442 77 A HA 0.482 4.782 4.320 -0.034 0.000 0.284 77 A C -0.759 176.902 177.584 0.129 0.000 1.058 77 A CA -0.768 51.324 52.037 0.092 0.000 0.738 77 A CB 1.129 20.055 19.000 -0.122 0.000 1.242 77 A HN -0.017 nan 8.150 nan 0.000 0.421 78 V N 0.189 120.222 119.914 0.199 0.000 3.078 78 V HA 0.929 5.029 4.120 -0.034 0.000 0.311 78 V C -1.279 174.862 176.094 0.079 0.000 1.138 78 V CA -0.995 61.381 62.300 0.127 0.000 1.007 78 V CB 1.778 33.607 31.823 0.010 0.000 1.045 78 V HN 1.161 nan 8.190 nan 0.000 0.432 79 L N 2.310 123.505 121.223 -0.047 0.000 2.341 79 L HA 0.840 5.160 4.340 -0.034 0.000 0.278 79 L C -0.326 176.447 176.870 -0.161 0.000 1.005 79 L CA 0.066 54.757 54.840 -0.248 0.000 0.818 79 L CB 1.452 43.114 42.059 -0.663 0.000 1.259 79 L HN 0.967 nan 8.230 nan 0.000 0.418 80 K N 2.914 123.214 120.400 -0.166 0.000 2.495 80 K HA 0.873 5.172 4.320 -0.034 0.000 0.268 80 K C -0.368 176.152 176.600 -0.133 0.000 1.008 80 K CA -0.644 55.581 56.287 -0.104 0.000 0.882 80 K CB 1.798 34.260 32.500 -0.063 0.000 1.443 80 K HN 0.900 nan 8.250 nan 0.000 0.447 81 G N -0.005 108.741 108.800 -0.090 0.000 2.642 81 G HA2 0.102 4.042 3.960 -0.034 0.000 0.231 81 G HA3 0.102 4.042 3.960 -0.034 0.000 0.231 81 G C 0.475 175.312 174.900 -0.104 0.000 1.338 81 G CA 0.016 45.070 45.100 -0.077 0.000 0.883 81 G HN 1.330 nan 8.290 nan 0.000 0.570 82 G N -0.790 107.982 108.800 -0.046 0.000 2.583 82 G HA2 -0.069 3.871 3.960 -0.034 0.000 0.292 82 G HA3 -0.069 3.871 3.960 -0.034 0.000 0.292 82 G C -0.313 174.591 174.900 0.006 0.000 1.203 82 G CA 1.695 46.798 45.100 0.005 0.000 0.987 82 G HN 1.585 nan 8.290 nan 0.000 0.554 83 P HA 0.215 nan 4.420 nan 0.000 0.249 83 P C 0.734 178.001 177.300 -0.055 0.000 1.229 83 P CA 0.431 63.521 63.100 -0.016 0.000 0.788 83 P CB 0.019 31.717 31.700 -0.003 0.000 1.072 84 L N 0.647 121.806 121.223 -0.106 0.000 2.350 84 L HA 0.321 4.640 4.340 -0.034 0.000 0.275 84 L C 0.255 177.139 176.870 0.023 0.000 1.099 84 L CA -0.453 54.336 54.840 -0.085 0.000 0.808 84 L CB 0.368 42.295 42.059 -0.221 0.000 1.149 84 L HN -0.268 nan 8.230 nan 0.000 0.442 85 D N 2.488 122.947 120.400 0.097 0.000 2.280 85 D HA 0.540 5.159 4.640 -0.034 0.000 0.236 85 D C 0.555 176.911 176.300 0.093 0.000 1.082 85 D CA 0.547 54.589 54.000 0.071 0.000 0.834 85 D CB 1.718 42.546 40.800 0.047 0.000 1.100 85 D HN 0.770 nan 8.370 nan 0.000 0.486 86 G N 2.336 111.152 108.800 0.028 0.000 2.568 86 G HA2 -0.162 3.778 3.960 -0.034 0.000 0.222 86 G HA3 -0.162 3.778 3.960 -0.034 0.000 0.222 86 G C -0.560 174.345 174.900 0.007 0.000 1.321 86 G CA -0.623 44.459 45.100 -0.031 0.000 0.893 86 G HN 0.504 nan 8.290 nan 0.000 0.569 87 T N 0.743 115.232 114.554 -0.108 0.000 2.812 87 T HA 0.623 4.952 4.350 -0.034 0.000 0.282 87 T C -1.298 173.279 174.700 -0.204 0.000 0.990 87 T CA -0.092 61.956 62.100 -0.086 0.000 0.960 87 T CB 1.303 70.090 68.868 -0.134 0.000 0.948 87 T HN 0.526 nan 8.240 nan 0.000 0.438 88 Y N 1.767 121.954 120.300 -0.188 0.000 2.328 88 Y HA 0.523 5.052 4.550 -0.035 0.000 0.336 88 Y C 0.542 176.332 175.900 -0.183 0.000 0.960 88 Y CA -1.128 56.856 58.100 -0.193 0.000 1.134 88 Y CB 1.305 39.679 38.460 -0.144 0.000 1.166 88 Y HN 0.419 nan 8.280 nan 0.000 0.464 89 R N 3.153 123.477 120.500 -0.293 0.000 2.312 89 R HA 0.457 4.776 4.340 -0.034 0.000 0.311 89 R C -1.021 175.202 176.300 -0.129 0.000 1.004 89 R CA -0.992 54.919 56.100 -0.315 0.000 0.902 89 R CB 0.698 30.556 30.300 -0.736 0.000 1.073 89 R HN 0.715 nan 8.270 nan 0.000 0.457 90 L N 5.754 126.962 121.223 -0.025 0.000 2.462 90 L HA 0.103 4.423 4.340 -0.034 0.000 0.272 90 L C 0.434 177.260 176.870 -0.074 0.000 1.166 90 L CA 0.835 55.528 54.840 -0.246 0.000 0.880 90 L CB 0.716 42.467 42.059 -0.512 0.000 1.142 90 L HN 0.874 nan 8.230 nan 0.000 0.473 91 I N 2.552 123.146 120.570 0.040 0.000 3.718 91 I HA 0.176 4.326 4.170 -0.034 0.000 0.297 91 I C -0.287 175.957 176.117 0.211 0.000 1.220 91 I CA 0.042 61.472 61.300 0.217 0.000 1.381 91 I CB 0.289 38.488 38.000 0.333 0.000 1.238 91 I HN 0.891 nan 8.210 nan 0.000 0.448 92 Q N 0.374 120.261 119.800 0.145 0.000 2.647 92 Q HA 0.379 4.699 4.340 -0.034 0.000 0.283 92 Q C -1.268 174.842 176.000 0.182 0.000 0.943 92 Q CA -0.835 55.087 55.803 0.199 0.000 0.813 92 Q CB 1.316 30.107 28.738 0.088 0.000 1.477 92 Q HN 0.161 nan 8.270 nan 0.000 0.393 93 F N -1.121 118.933 119.950 0.172 0.000 2.593 93 F HA 0.930 5.441 4.527 -0.027 0.000 0.320 93 F C -0.635 175.149 175.800 -0.026 0.000 1.060 93 F CA -0.620 57.372 58.000 -0.013 0.000 0.940 93 F CB 1.901 40.849 39.000 -0.087 0.000 1.268 93 F HN 0.879 nan 8.300 nan 0.000 0.475 94 H N -0.849 118.265 119.070 0.075 0.000 2.918 94 H HA 0.613 5.152 4.556 -0.028 0.000 0.303 94 H C -2.301 172.817 175.328 -0.351 0.000 1.380 94 H CA -1.176 54.768 56.048 -0.174 0.000 1.134 94 H CB 1.609 31.281 29.762 -0.150 0.000 1.842 94 H HN 0.664 nan 8.280 nan 0.000 0.533 95 F N -0.180 119.674 119.950 -0.160 0.000 2.611 95 F HA 0.490 4.993 4.527 -0.041 0.000 0.324 95 F C 0.192 175.982 175.800 -0.017 0.000 1.061 95 F CA -0.687 57.311 58.000 -0.004 0.000 0.954 95 F CB 1.882 40.940 39.000 0.097 0.000 1.301 95 F HN 0.414 nan 8.300 nan 0.000 0.482 96 H N -0.114 119.245 119.070 0.483 0.000 2.572 96 H HA 0.425 4.965 4.556 -0.028 0.000 0.359 96 H C -1.448 174.202 175.328 0.536 0.000 1.134 96 H CA -0.914 55.329 56.048 0.325 0.000 1.187 96 H CB 2.303 32.216 29.762 0.252 0.000 1.597 96 H HN 0.821 nan 8.280 nan 0.000 0.524 97 W N 0.957 122.491 121.300 0.389 0.000 2.988 97 W HA 0.649 5.278 4.660 -0.051 0.000 0.355 97 W C -0.939 175.785 176.519 0.343 0.000 1.233 97 W CA -1.339 56.206 57.345 0.332 0.000 1.176 97 W CB 0.496 30.187 29.460 0.385 0.000 1.477 97 W HN 0.714 nan 8.180 nan 0.000 0.582 98 G N -0.169 108.921 108.800 0.484 0.000 2.552 98 G HA2 0.423 4.363 3.960 -0.034 0.000 0.324 98 G HA3 0.423 4.363 3.960 -0.034 0.000 0.324 98 G C 0.304 175.435 174.900 0.385 0.000 1.217 98 G CA -0.402 44.929 45.100 0.386 0.000 0.989 98 G HN 0.952 nan 8.290 nan 0.000 0.490 99 S N -1.314 114.568 115.700 0.303 0.000 2.496 99 S HA 0.255 4.705 4.470 -0.034 0.000 0.224 99 S C 0.668 175.375 174.600 0.179 0.000 0.996 99 S CA 0.171 58.511 58.200 0.233 0.000 0.927 99 S CB -0.310 63.008 63.200 0.196 0.000 0.774 99 S HN 0.328 nan 8.310 nan 0.000 0.524 100 L N 0.469 121.790 121.223 0.163 0.000 2.415 100 L HA 0.491 4.811 4.340 -0.034 0.000 0.256 100 L C -0.184 176.740 176.870 0.089 0.000 1.010 100 L CA -0.906 53.998 54.840 0.107 0.000 0.826 100 L CB 1.577 43.691 42.059 0.090 0.000 1.405 100 L HN -0.204 nan 8.230 nan 0.000 0.410 101 D N 1.136 121.569 120.400 0.055 0.000 2.264 101 D HA -0.067 4.553 4.640 -0.034 0.000 0.208 101 D C 1.709 178.016 176.300 0.012 0.000 0.966 101 D CA 1.214 55.236 54.000 0.038 0.000 0.864 101 D CB 0.125 40.937 40.800 0.019 0.000 0.933 101 D HN 0.805 nan 8.370 nan 0.000 0.499 102 G N -0.025 108.774 108.800 -0.002 0.000 3.026 102 G HA2 -0.018 3.922 3.960 -0.034 0.000 0.208 102 G HA3 -0.018 3.922 3.960 -0.034 0.000 0.208 102 G C 0.449 175.300 174.900 -0.080 0.000 1.169 102 G CA -0.035 45.038 45.100 -0.044 0.000 0.788 102 G HN 0.324 nan 8.290 nan 0.000 0.533 103 Q N -3.094 116.661 119.800 -0.074 0.000 2.534 103 Q HA 0.590 4.910 4.340 -0.034 0.000 0.290 103 Q C 0.085 175.939 176.000 -0.243 0.000 0.991 103 Q CA -0.446 55.217 55.803 -0.233 0.000 0.783 103 Q CB 1.464 30.119 28.738 -0.138 0.000 1.470 103 Q HN 0.409 nan 8.270 nan 0.000 0.406 104 G N 0.593 108.987 108.800 -0.677 0.000 3.211 104 G HA2 -0.170 3.770 3.960 -0.034 0.000 0.202 104 G HA3 -0.170 3.770 3.960 -0.034 0.000 0.202 104 G C 0.072 174.797 174.900 -0.293 0.000 1.035 104 G CA 0.102 44.956 45.100 -0.410 0.000 0.846 104 G HN 1.132 nan 8.290 nan 0.000 0.464 105 S N 0.536 116.124 115.700 -0.186 0.000 2.593 105 S HA 0.584 5.034 4.470 -0.034 0.000 0.269 105 S C 0.860 175.458 174.600 -0.004 0.000 1.334 105 S CA 0.645 58.904 58.200 0.097 0.000 1.015 105 S CB 2.006 65.425 63.200 0.366 0.000 0.912 105 S HN 0.386 nan 8.310 nan 0.000 0.541 106 E N 0.790 121.090 120.200 0.167 0.000 2.057 106 E HA 0.032 4.362 4.350 -0.034 0.000 0.191 106 E C -0.074 176.515 176.600 -0.017 0.000 0.959 106 E CA 0.419 56.871 56.400 0.087 0.000 0.828 106 E CB -0.296 29.404 29.700 0.000 0.000 0.800 106 E HN 0.782 nan 8.360 nan 0.000 0.460 107 H N 0.856 120.031 119.070 0.175 0.000 2.771 107 H HA 0.083 4.619 4.556 -0.034 0.000 0.364 107 H C 0.166 175.651 175.328 0.262 0.000 1.133 107 H CA 0.660 56.827 56.048 0.199 0.000 1.423 107 H CB 0.682 30.602 29.762 0.262 0.000 1.425 107 H HN 0.072 nan 8.280 nan 0.000 0.606 108 T N -1.275 113.401 114.554 0.204 0.000 2.916 108 T HA 0.615 4.944 4.350 -0.034 0.000 0.292 108 T C -0.868 173.818 174.700 -0.023 0.000 1.055 108 T CA -1.047 61.075 62.100 0.036 0.000 1.009 108 T CB 1.266 70.109 68.868 -0.043 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.410 122.254 119.914 -0.117 0.000 2.349 109 V HA 0.352 4.452 4.120 -0.034 0.000 0.284 109 V C -0.518 175.505 176.094 -0.119 0.000 1.014 109 V CA -0.664 61.546 62.300 -0.150 0.000 0.826 109 V CB 0.660 32.427 31.823 -0.093 0.000 1.009 109 V HN 1.113 nan 8.190 nan 0.000 0.431 110 D N 4.687 125.023 120.400 -0.107 0.000 2.708 110 D HA -0.181 4.438 4.640 -0.034 0.000 0.236 110 D C 1.057 177.319 176.300 -0.063 0.000 1.146 110 D CA 0.961 54.931 54.000 -0.050 0.000 0.662 110 D CB -0.452 40.353 40.800 0.007 0.000 1.059 110 D HN 0.818 nan 8.370 nan 0.000 0.428 111 K N -2.732 117.620 120.400 -0.080 0.000 3.547 111 K HA -0.260 4.040 4.320 -0.034 0.000 0.309 111 K C 0.560 177.091 176.600 -0.114 0.000 1.324 111 K CA 1.277 57.516 56.287 -0.080 0.000 0.988 111 K CB -1.405 31.059 32.500 -0.059 0.000 1.261 111 K HN 0.590 nan 8.250 nan 0.000 0.444 112 K N 2.448 122.754 120.400 -0.156 0.000 2.368 112 K HA 0.113 4.412 4.320 -0.034 0.000 0.282 112 K C -0.405 176.017 176.600 -0.297 0.000 1.035 112 K CA 0.141 56.277 56.287 -0.251 0.000 0.973 112 K CB 0.492 32.785 32.500 -0.344 0.000 0.957 112 K HN -0.013 nan 8.250 nan 0.000 0.474 113 K N 3.600 123.823 120.400 -0.296 0.000 2.183 113 K HA 0.174 4.474 4.320 -0.034 0.000 0.274 113 K C -0.826 175.575 176.600 -0.331 0.000 1.009 113 K CA -0.556 55.568 56.287 -0.272 0.000 0.888 113 K CB 0.853 33.181 32.500 -0.287 0.000 1.078 113 K HN 0.391 nan 8.250 nan 0.000 0.459 114 Y N 0.040 120.231 120.300 -0.181 0.000 2.392 114 Y HA 0.162 4.691 4.550 -0.034 0.000 0.323 114 Y C 1.462 177.344 175.900 -0.031 0.000 1.291 114 Y CA -0.184 57.865 58.100 -0.085 0.000 1.345 114 Y CB 0.991 39.442 38.460 -0.014 0.000 1.320 114 Y HN 0.730 nan 8.280 nan 0.000 0.518 115 A N 0.814 123.758 122.820 0.207 0.000 2.015 115 A HA 0.375 4.675 4.320 -0.034 0.000 0.219 115 A C 0.769 178.493 177.584 0.233 0.000 1.163 115 A CA 1.532 53.660 52.037 0.151 0.000 0.646 115 A CB -0.521 18.552 19.000 0.122 0.000 0.806 115 A HN 0.748 nan 8.150 nan 0.000 0.448 116 A N -1.698 121.311 122.820 0.315 0.000 2.564 116 A HA 0.660 4.960 4.320 -0.034 0.000 0.291 116 A C -1.068 176.775 177.584 0.431 0.000 1.102 116 A CA -0.228 52.063 52.037 0.424 0.000 0.660 116 A CB 0.695 19.999 19.000 0.506 0.000 1.283 116 A HN 0.216 nan 8.150 nan 0.000 0.430 117 E N 0.003 120.469 120.200 0.444 0.000 2.304 117 E HA 0.502 4.832 4.350 -0.034 0.000 0.277 117 E C -2.019 174.672 176.600 0.153 0.000 0.898 117 E CA -0.654 55.913 56.400 0.278 0.000 0.764 117 E CB 1.759 31.597 29.700 0.229 0.000 1.216 117 E HN 0.774 nan 8.360 nan 0.000 0.419 118 L N 4.660 125.901 121.223 0.030 0.000 2.289 118 L HA 0.412 4.732 4.340 -0.034 0.000 0.285 118 L C -1.434 175.341 176.870 -0.159 0.000 1.049 118 L CA -0.033 54.621 54.840 -0.309 0.000 0.804 118 L CB 0.875 42.758 42.059 -0.294 0.000 1.195 118 L HN 0.622 nan 8.230 nan 0.000 0.428 119 H N 5.589 124.487 119.070 -0.287 0.000 2.587 119 H HA 0.455 4.990 4.556 -0.035 0.000 0.325 119 H C -1.016 174.181 175.328 -0.219 0.000 1.012 119 H CA -0.862 55.076 56.048 -0.183 0.000 1.213 119 H CB 1.342 30.986 29.762 -0.196 0.000 1.431 119 H HN 0.500 nan 8.280 nan 0.000 0.492 120 L N 4.657 125.911 121.223 0.053 0.000 2.255 120 L HA 0.269 4.589 4.340 -0.034 0.000 0.289 120 L C -0.440 176.390 176.870 -0.067 0.000 1.046 120 L CA -0.671 54.176 54.840 0.012 0.000 0.816 120 L CB 1.096 43.212 42.059 0.094 0.000 1.197 120 L HN 0.359 nan 8.230 nan 0.000 0.427 121 V N 2.887 122.723 119.914 -0.131 0.000 2.394 121 V HA 0.404 4.504 4.120 -0.034 0.000 0.282 121 V C -0.539 175.465 176.094 -0.150 0.000 1.031 121 V CA -0.646 61.644 62.300 -0.016 0.000 0.881 121 V CB 1.019 32.949 31.823 0.178 0.000 0.982 121 V HN 0.647 nan 8.190 nan 0.000 0.451 122 H N 3.257 122.429 119.070 0.170 0.000 2.768 122 H HA 0.644 5.181 4.556 -0.031 0.000 0.371 122 H C -0.843 174.706 175.328 0.368 0.000 1.151 122 H CA -0.691 55.477 56.048 0.201 0.000 1.165 122 H CB 1.623 31.448 29.762 0.105 0.000 1.722 122 H HN 0.785 nan 8.280 nan 0.000 0.543 123 W N 1.200 122.711 121.300 0.352 0.000 2.761 123 W HA 0.450 5.089 4.660 -0.034 0.000 0.340 123 W C -0.768 175.757 176.519 0.010 0.000 1.072 123 W CA -0.900 56.573 57.345 0.213 0.000 1.215 123 W CB 0.991 30.562 29.460 0.185 0.000 1.420 123 W HN 0.454 nan 8.180 nan 0.000 0.519 124 N N 2.914 121.600 118.700 -0.023 0.000 2.431 124 N HA 0.033 4.753 4.740 -0.034 0.000 0.265 124 N C 0.495 175.875 175.510 -0.217 0.000 1.184 124 N CA 0.451 53.127 53.050 -0.623 0.000 0.943 124 N CB 0.969 39.110 38.487 -0.576 0.000 1.080 124 N HN 0.532 nan 8.380 nan 0.000 0.477 128 Y N 1.673 122.020 120.300 0.077 0.000 2.457 128 Y HA 0.355 4.885 4.550 -0.034 0.000 0.263 128 Y C 1.810 177.764 175.900 0.090 0.000 1.164 128 Y CA 0.590 58.728 58.100 0.064 0.000 1.274 128 Y CB 1.051 39.528 38.460 0.027 0.000 1.097 128 Y HN 0.466 nan 8.280 nan 0.000 0.523 129 G N 0.644 109.631 108.800 0.311 0.000 2.458 129 G HA2 -0.341 3.599 3.960 -0.034 0.000 0.237 129 G HA3 -0.341 3.599 3.960 -0.034 0.000 0.237 129 G C -0.070 174.862 174.900 0.055 0.000 1.113 129 G CA 0.658 45.896 45.100 0.230 0.000 0.655 129 G HN 0.522 nan 8.290 nan 0.000 0.513 130 D N -2.104 118.154 120.400 -0.237 0.000 2.599 130 D HA 0.565 5.185 4.640 -0.034 0.000 0.252 130 D C 0.529 176.368 176.300 -0.769 0.000 1.232 130 D CA -0.371 53.221 54.000 -0.679 0.000 0.819 130 D CB 0.050 40.672 40.800 -0.298 0.000 1.401 130 D HN 0.202 nan 8.370 nan 0.000 0.429 131 F N 0.977 120.276 119.950 -1.085 0.000 2.134 131 F HA 0.072 4.582 4.527 -0.028 0.000 0.299 131 F C 2.145 177.759 175.800 -0.311 0.000 1.097 131 F CA 2.349 59.929 58.000 -0.700 0.000 1.264 131 F CB -0.251 38.394 39.000 -0.592 0.000 1.001 131 F HN 0.534 nan 8.300 nan 0.000 0.479 132 G N 0.208 108.958 108.800 -0.083 0.000 2.432 132 G HA2 -0.210 3.730 3.960 -0.034 0.000 0.219 132 G HA3 -0.210 3.730 3.960 -0.034 0.000 0.219 132 G C 1.740 176.550 174.900 -0.151 0.000 1.135 132 G CA 0.535 45.594 45.100 -0.068 0.000 0.767 132 G HN 0.172 nan 8.290 nan 0.000 0.550 133 K N 0.863 121.169 120.400 -0.156 0.000 2.103 133 K HA 0.131 4.431 4.320 -0.034 0.000 0.204 133 K C 2.868 179.330 176.600 -0.231 0.000 1.052 133 K CA 1.000 57.201 56.287 -0.144 0.000 0.945 133 K CB -0.604 31.860 32.500 -0.060 0.000 0.722 133 K HN 0.250 nan 8.250 nan 0.000 0.443 134 A N 1.488 124.176 122.820 -0.220 0.000 1.940 134 A HA -0.125 4.175 4.320 -0.034 0.000 0.219 134 A C 2.115 179.498 177.584 -0.335 0.000 1.176 134 A CA 1.832 53.739 52.037 -0.216 0.000 0.631 134 A CB -0.701 18.271 19.000 -0.047 0.000 0.814 134 A HN 0.172 nan 8.150 nan 0.000 0.446 135 V N -2.729 116.948 119.914 -0.395 0.000 3.592 135 V HA 0.009 4.109 4.120 -0.034 0.000 0.272 135 V C 1.125 177.091 176.094 -0.212 0.000 1.228 135 V CA 1.348 63.458 62.300 -0.316 0.000 1.173 135 V CB -0.949 30.674 31.823 -0.333 0.000 0.873 135 V HN 0.604 nan 8.190 nan 0.000 0.476 136 Q N 0.205 119.864 119.800 -0.234 0.000 2.247 136 Q HA 0.290 4.610 4.340 -0.034 0.000 0.204 136 Q C -0.229 175.628 176.000 -0.238 0.000 0.872 136 Q CA -0.009 55.677 55.803 -0.195 0.000 0.951 136 Q CB 0.502 29.139 28.738 -0.170 0.000 1.099 136 Q HN 0.653 nan 8.270 nan 0.000 0.501 137 Q N 0.185 119.803 119.800 -0.303 0.000 2.375 137 Q HA 0.244 4.564 4.340 -0.034 0.000 0.271 137 Q C -2.053 173.856 176.000 -0.152 0.000 1.074 137 Q CA -2.143 53.463 55.803 -0.329 0.000 0.808 137 Q CB 1.426 29.711 28.738 -0.754 0.000 1.327 137 Q HN -0.090 nan 8.270 nan 0.000 0.441 138 P HA -0.089 nan 4.420 nan 0.000 0.226 138 P C 0.034 177.354 177.300 0.033 0.000 1.153 138 P CA 1.034 64.129 63.100 -0.008 0.000 0.777 138 P CB 0.396 32.102 31.700 0.011 0.000 0.794 139 D N -1.299 119.150 120.400 0.081 0.000 2.670 139 D HA 0.148 4.768 4.640 -0.034 0.000 0.255 139 D C 1.494 177.964 176.300 0.284 0.000 1.286 139 D CA -0.531 53.578 54.000 0.181 0.000 0.830 139 D CB -0.823 40.106 40.800 0.216 0.000 1.065 139 D HN -0.001 nan 8.370 nan 0.000 0.486 140 G N 0.150 109.038 108.800 0.146 0.000 2.430 140 G HA2 0.140 4.080 3.960 -0.034 0.000 0.216 140 G HA3 0.140 4.080 3.960 -0.034 0.000 0.216 140 G C 0.612 175.658 174.900 0.243 0.000 1.146 140 G CA 0.290 45.484 45.100 0.158 0.000 0.793 140 G HN 0.298 nan 8.290 nan 0.000 0.537 141 L N -0.426 120.925 121.223 0.213 0.000 2.333 141 L HA 0.763 5.083 4.340 -0.034 0.000 0.263 141 L C -0.655 176.267 176.870 0.087 0.000 1.014 141 L CA -1.177 53.787 54.840 0.207 0.000 0.820 141 L CB 2.484 44.555 42.059 0.020 0.000 1.352 141 L HN 0.022 nan 8.230 nan 0.000 0.421 142 A N 1.649 124.460 122.820 -0.015 0.000 2.381 142 A HA 0.770 5.069 4.320 -0.034 0.000 0.299 142 A C -1.226 176.218 177.584 -0.234 0.000 1.049 142 A CA -0.451 51.364 52.037 -0.370 0.000 0.715 142 A CB 1.709 20.237 19.000 -0.787 0.000 1.222 142 A HN 0.332 nan 8.150 nan 0.000 0.428 143 V N 3.142 122.738 119.914 -0.529 0.000 2.448 143 V HA 0.410 4.510 4.120 -0.034 0.000 0.295 143 V C -0.601 175.289 176.094 -0.341 0.000 1.025 143 V CA -0.529 61.464 62.300 -0.511 0.000 0.859 143 V CB 1.414 32.542 31.823 -1.159 0.000 0.988 143 V HN 0.818 nan 8.190 nan 0.000 0.431 144 L N 5.185 126.377 121.223 -0.052 0.000 2.260 144 L HA 0.799 5.119 4.340 -0.034 0.000 0.289 144 L C 0.543 177.483 176.870 0.116 0.000 1.057 144 L CA 0.403 55.248 54.840 0.007 0.000 0.811 144 L CB 0.723 42.810 42.059 0.046 0.000 1.184 144 L HN 0.712 nan 8.230 nan 0.000 0.429 145 G N 6.326 115.226 108.800 0.166 0.000 2.379 145 G HA2 0.657 4.597 3.960 -0.034 0.000 0.327 145 G HA3 0.657 4.597 3.960 -0.034 0.000 0.327 145 G C -0.977 173.887 174.900 -0.061 0.000 1.145 145 G CA -0.458 44.775 45.100 0.222 0.000 0.905 145 G HN 0.594 nan 8.290 nan 0.000 0.466 146 I N 1.481 121.990 120.570 -0.103 0.000 2.499 146 I HA 0.303 4.453 4.170 -0.034 0.000 0.288 146 I C -0.850 175.167 176.117 -0.166 0.000 1.048 146 I CA -0.662 60.545 61.300 -0.154 0.000 1.062 146 I CB 2.146 40.125 38.000 -0.035 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.781 125.698 119.950 -0.055 0.000 2.418 147 F HA 0.380 4.887 4.527 -0.034 0.000 0.341 147 F C -0.031 175.707 175.800 -0.103 0.000 1.120 147 F CA -0.361 57.517 58.000 -0.204 0.000 1.232 147 F CB 0.580 39.080 39.000 -0.833 0.000 1.175 147 F HN 0.142 nan 8.300 nan 0.000 0.569 148 L N 3.066 124.431 121.223 0.236 0.000 2.333 148 L HA 0.438 4.758 4.340 -0.034 0.000 0.280 148 L C -0.318 176.707 176.870 0.258 0.000 1.004 148 L CA -0.770 54.199 54.840 0.214 0.000 0.820 148 L CB 1.648 43.846 42.059 0.231 0.000 1.247 148 L HN 0.594 nan 8.230 nan 0.000 0.416 149 K N 1.847 122.380 120.400 0.221 0.000 2.221 149 K HA 0.819 5.119 4.320 -0.034 0.000 0.243 149 K C -1.136 175.526 176.600 0.103 0.000 0.968 149 K CA -0.918 55.501 56.287 0.219 0.000 0.846 149 K CB 1.952 34.606 32.500 0.257 0.000 1.141 149 K HN 0.160 nan 8.250 nan 0.000 0.434 150 V N 1.820 121.773 119.914 0.066 0.000 2.432 150 V HA 0.509 4.609 4.120 -0.034 0.000 0.275 150 V C 0.493 176.599 176.094 0.020 0.000 1.043 150 V CA 0.575 62.887 62.300 0.019 0.000 0.925 150 V CB 0.358 32.182 31.823 0.001 0.000 0.985 150 V HN 1.094 nan 8.190 nan 0.000 0.466 151 G N 3.580 112.386 108.800 0.010 0.000 3.078 151 G HA2 0.296 4.236 3.960 -0.034 0.000 0.131 151 G HA3 0.296 4.236 3.960 -0.034 0.000 0.131 151 G C -0.097 174.805 174.900 0.003 0.000 1.219 151 G CA 0.273 45.379 45.100 0.011 0.000 1.319 151 G HN 0.795 nan 8.290 nan 0.000 0.653 152 S N 0.556 116.261 115.700 0.008 0.000 2.585 152 S HA 0.625 5.074 4.470 -0.034 0.000 0.273 152 S C 0.603 175.204 174.600 0.002 0.000 1.339 152 S CA 0.407 58.610 58.200 0.005 0.000 1.028 152 S CB 1.264 64.470 63.200 0.010 0.000 0.906 152 S HN 1.764 nan 8.310 nan 0.000 0.528 153 A N 1.354 124.172 122.820 -0.002 0.000 2.483 153 A HA 0.392 4.691 4.320 -0.034 0.000 0.238 153 A C 0.347 177.940 177.584 0.014 0.000 1.070 153 A CA -0.294 51.740 52.037 -0.004 0.000 0.770 153 A CB -0.133 18.865 19.000 -0.004 0.000 1.008 153 A HN 0.790 nan 8.150 nan 0.000 0.497 154 K N 2.885 123.298 120.400 0.022 0.000 2.268 154 K HA 0.438 4.738 4.320 -0.034 0.000 0.276 154 K C -2.239 174.401 176.600 0.067 0.000 1.080 154 K CA -2.128 54.189 56.287 0.050 0.000 0.910 154 K CB 1.035 33.577 32.500 0.070 0.000 1.163 154 K HN 0.292 nan 8.250 nan 0.000 0.465 155 P HA -0.077 nan 4.420 nan 0.000 0.217 155 P C 0.881 178.248 177.300 0.112 0.000 1.150 155 P CA 1.019 64.161 63.100 0.070 0.000 0.832 155 P CB 0.264 31.993 31.700 0.048 0.000 0.787 156 G N -0.649 108.224 108.800 0.121 0.000 2.559 156 G HA2 -0.178 3.762 3.960 -0.034 0.000 0.216 156 G HA3 -0.178 3.762 3.960 -0.034 0.000 0.216 156 G C 1.281 176.385 174.900 0.341 0.000 1.126 156 G CA 0.164 45.368 45.100 0.174 0.000 0.778 156 G HN 0.224 nan 8.290 nan 0.000 0.543 157 L N -0.277 121.115 121.223 0.282 0.000 2.416 157 L HA 0.283 4.603 4.340 -0.034 0.000 0.216 157 L C 2.503 179.526 176.870 0.255 0.000 1.098 157 L CA 1.051 56.080 54.840 0.314 0.000 0.840 157 L CB 0.020 42.200 42.059 0.202 0.000 0.981 157 L HN 0.193 nan 8.230 nan 0.000 0.462 158 Q N 0.014 119.932 119.800 0.196 0.000 2.124 158 Q HA -0.188 4.132 4.340 -0.034 0.000 0.202 158 Q C 2.032 178.132 176.000 0.166 0.000 0.977 158 Q CA 1.678 57.562 55.803 0.135 0.000 0.850 158 Q CB -0.050 28.745 28.738 0.095 0.000 0.901 158 Q HN 0.362 nan 8.270 nan 0.000 0.429 159 K N -0.653 119.903 120.400 0.259 0.000 2.147 159 K HA -0.098 4.202 4.320 -0.034 0.000 0.205 159 K C 1.971 178.762 176.600 0.318 0.000 1.049 159 K CA 1.359 57.815 56.287 0.280 0.000 0.936 159 K CB -0.187 32.523 32.500 0.349 0.000 0.722 159 K HN 0.149 nan 8.250 nan 0.000 0.446 160 V N 1.099 121.175 119.914 0.271 0.000 2.270 160 V HA -0.201 3.899 4.120 -0.034 0.000 0.245 160 V C 2.442 178.477 176.094 -0.097 0.000 1.043 160 V CA 1.366 63.673 62.300 0.013 0.000 1.014 160 V CB -0.398 31.477 31.823 0.087 0.000 0.645 160 V HN 0.009 nan 8.190 nan 0.000 0.447 161 V N 0.321 120.238 119.914 0.005 0.000 2.332 161 V HA -0.276 3.824 4.120 -0.034 0.000 0.248 161 V C 2.158 178.211 176.094 -0.067 0.000 1.055 161 V CA 2.236 64.512 62.300 -0.041 0.000 1.038 161 V CB -0.674 31.141 31.823 -0.014 0.000 0.651 161 V HN 0.566 nan 8.190 nan 0.000 0.450 162 D N -0.894 119.501 120.400 -0.009 0.000 2.312 162 D HA -0.058 4.562 4.640 -0.034 0.000 0.211 162 D C 1.808 178.095 176.300 -0.022 0.000 0.964 162 D CA 0.721 54.717 54.000 -0.006 0.000 0.877 162 D CB 0.307 41.127 40.800 0.033 0.000 0.924 162 D HN 0.354 nan 8.370 nan 0.000 0.515 163 V N 0.385 120.273 119.914 -0.044 0.000 3.506 163 V HA 0.031 4.131 4.120 -0.034 0.000 0.263 163 V C 1.973 177.960 176.094 -0.178 0.000 1.203 163 V CA 0.326 62.582 62.300 -0.073 0.000 1.133 163 V CB -0.075 31.745 31.823 -0.004 0.000 0.802 163 V HN 0.136 nan 8.190 nan 0.000 0.459 164 L N -0.397 120.677 121.223 -0.248 0.000 2.191 164 L HA -0.117 4.202 4.340 -0.034 0.000 0.212 164 L C 2.122 178.884 176.870 -0.181 0.000 1.103 164 L CA 1.436 56.091 54.840 -0.309 0.000 0.769 164 L CB -0.644 41.198 42.059 -0.361 0.000 0.908 164 L HN 0.330 nan 8.230 nan 0.000 0.438 165 D N -0.359 119.969 120.400 -0.119 0.000 2.309 165 D HA -0.118 4.502 4.640 -0.034 0.000 0.212 165 D C 2.063 178.322 176.300 -0.070 0.000 0.968 165 D CA 1.024 54.977 54.000 -0.078 0.000 0.882 165 D CB 0.133 40.900 40.800 -0.054 0.000 0.918 165 D HN 0.225 nan 8.370 nan 0.000 0.503 166 S N 0.117 115.769 115.700 -0.079 0.000 2.558 166 S HA 0.084 4.534 4.470 -0.034 0.000 0.217 166 S C 1.492 176.048 174.600 -0.074 0.000 0.975 166 S CA -0.160 58.002 58.200 -0.063 0.000 0.912 166 S CB 0.243 63.413 63.200 -0.051 0.000 0.776 166 S HN 0.408 nan 8.310 nan 0.000 0.526 167 I N -1.639 118.869 120.570 -0.102 0.000 3.083 167 I HA 0.467 4.617 4.170 -0.034 0.000 0.336 167 I C 0.891 176.962 176.117 -0.077 0.000 1.497 167 I CA -0.474 60.769 61.300 -0.096 0.000 0.936 167 I CB 0.397 38.318 38.000 -0.131 0.000 1.671 167 I HN -0.145 nan 8.210 nan 0.000 0.535 168 K N 1.650 122.016 120.400 -0.057 0.000 2.097 168 K HA -0.029 4.271 4.320 -0.034 0.000 0.206 168 K C 0.715 177.305 176.600 -0.017 0.000 1.049 168 K CA 1.811 58.074 56.287 -0.040 0.000 0.933 168 K CB 0.130 32.612 32.500 -0.030 0.000 0.717 168 K HN 0.695 nan 8.250 nan 0.000 0.442 169 T N -1.501 113.045 114.554 -0.013 0.000 2.932 169 T HA 0.244 4.574 4.350 -0.034 0.000 0.289 169 T C -0.642 174.056 174.700 -0.003 0.000 1.039 169 T CA -1.092 61.008 62.100 0.000 0.000 1.024 169 T CB 1.899 70.768 68.868 0.001 0.000 1.090 169 T HN 0.069 nan 8.240 nan 0.000 0.496 170 K N 0.310 120.711 120.400 0.002 0.000 2.511 170 K HA 0.287 4.587 4.320 -0.034 0.000 0.280 170 K C 1.403 177.990 176.600 -0.022 0.000 1.008 170 K CA 1.397 57.675 56.287 -0.016 0.000 1.050 170 K CB -0.675 31.806 32.500 -0.030 0.000 0.889 170 K HN 1.144 nan 8.250 nan 0.000 0.484 171 G N 3.142 111.926 108.800 -0.026 0.000 2.213 171 G HA2 -0.235 3.705 3.960 -0.034 0.000 0.236 171 G HA3 -0.235 3.705 3.960 -0.034 0.000 0.236 171 G C -0.248 174.639 174.900 -0.023 0.000 0.991 171 G CA -0.047 45.038 45.100 -0.024 0.000 0.629 171 G HN 0.586 nan 8.290 nan 0.000 0.517 172 K N 1.287 121.672 120.400 -0.024 0.000 2.218 172 K HA 0.557 4.856 4.320 -0.034 0.000 0.276 172 K C 0.373 176.951 176.600 -0.037 0.000 1.022 172 K CA 0.562 56.831 56.287 -0.030 0.000 0.946 172 K CB 1.403 33.884 32.500 -0.033 0.000 1.000 172 K HN 0.569 nan 8.250 nan 0.000 0.468 173 S N 0.019 115.695 115.700 -0.039 0.000 2.661 173 S HA 0.852 5.302 4.470 -0.034 0.000 0.285 173 S C -1.211 173.362 174.600 -0.044 0.000 1.138 173 S CA -0.991 57.180 58.200 -0.048 0.000 0.855 173 S CB 2.171 65.347 63.200 -0.040 0.000 1.136 173 S HN 0.664 nan 8.310 nan 0.000 0.484 174 A N 0.537 123.329 122.820 -0.046 0.000 2.572 174 A HA 0.645 4.945 4.320 -0.034 0.000 0.295 174 A C -0.935 176.660 177.584 0.018 0.000 1.072 174 A CA -0.698 51.330 52.037 -0.017 0.000 0.691 174 A CB 1.190 20.178 19.000 -0.019 0.000 1.291 174 A HN 0.925 nan 8.150 nan 0.000 0.404 175 D N 0.071 120.490 120.400 0.032 0.000 2.525 175 D HA 0.107 4.726 4.640 -0.034 0.000 0.235 175 D C -1.106 175.282 176.300 0.147 0.000 1.137 175 D CA 1.041 55.072 54.000 0.051 0.000 0.868 175 D CB 0.259 41.071 40.800 0.020 0.000 1.180 175 D HN 0.358 nan 8.370 nan 0.000 0.465 176 F N 2.604 122.498 119.950 -0.094 0.000 2.505 176 F HA 0.073 4.587 4.527 -0.023 0.000 0.383 176 F C 0.057 175.810 175.800 -0.078 0.000 1.509 176 F CA -0.449 57.488 58.000 -0.105 0.000 1.101 176 F CB 0.298 39.192 39.000 -0.177 0.000 1.367 176 F HN 0.151 nan 8.300 nan 0.000 0.523 177 T N -1.704 112.777 114.554 -0.123 0.000 2.868 177 T HA 0.207 4.537 4.350 -0.034 0.000 0.292 177 T C 0.624 175.241 174.700 -0.139 0.000 1.028 177 T CA -0.292 61.744 62.100 -0.106 0.000 1.059 177 T CB 0.832 69.666 68.868 -0.055 0.000 0.991 177 T HN 0.364 nan 8.240 nan 0.000 0.531 178 N N -0.523 118.143 118.700 -0.056 0.000 2.754 178 N HA -0.175 4.545 4.740 -0.034 0.000 0.248 178 N C -0.975 174.529 175.510 -0.010 0.000 1.093 178 N CA 0.442 53.475 53.050 -0.028 0.000 0.699 178 N CB -1.574 36.889 38.487 -0.041 0.000 1.016 178 N HN 0.721 nan 8.380 nan 0.000 0.552 179 F N 1.571 121.436 119.950 -0.141 0.000 2.420 179 F HA 0.353 4.865 4.527 -0.026 0.000 0.342 179 F C 0.219 176.103 175.800 0.141 0.000 1.113 179 F CA -1.141 56.825 58.000 -0.055 0.000 1.059 179 F CB 0.994 39.941 39.000 -0.088 0.000 1.128 179 F HN -0.117 nan 8.300 nan 0.000 0.475 180 D N 8.301 128.292 120.400 -0.681 0.000 2.396 180 D HA 0.287 4.907 4.640 -0.034 0.000 0.225 180 D C -1.792 174.157 176.300 -0.584 0.000 1.121 180 D CA -2.530 51.223 54.000 -0.411 0.000 0.853 180 D CB 1.539 42.188 40.800 -0.252 0.000 1.043 180 D HN 0.285 nan 8.370 nan 0.000 0.500 181 P HA -0.059 nan 4.420 nan 0.000 0.230 181 P C 1.002 178.341 177.300 0.066 0.000 1.158 181 P CA 0.349 63.498 63.100 0.081 0.000 0.769 181 P CB 0.405 32.194 31.700 0.148 0.000 0.807 182 R N -0.092 120.453 120.500 0.076 0.000 2.193 182 R HA -0.019 4.301 4.340 -0.034 0.000 0.229 182 R C 2.409 178.718 176.300 0.014 0.000 1.110 182 R CA 1.267 57.416 56.100 0.083 0.000 0.988 182 R CB -1.030 29.303 30.300 0.055 0.000 0.871 182 R HN 0.232 nan 8.270 nan 0.000 0.458 183 G N 0.299 109.075 108.800 -0.040 0.000 2.776 183 G HA2 -0.087 3.853 3.960 -0.034 0.000 0.209 183 G HA3 -0.087 3.853 3.960 -0.034 0.000 0.209 183 G C 1.101 176.035 174.900 0.058 0.000 1.145 183 G CA 0.087 45.182 45.100 -0.009 0.000 0.791 183 G HN 0.183 nan 8.290 nan 0.000 0.530 184 L N -0.122 121.141 121.223 0.067 0.000 2.640 184 L HA 0.382 4.702 4.340 -0.034 0.000 0.230 184 L C 0.565 177.466 176.870 0.051 0.000 1.123 184 L CA -0.190 54.702 54.840 0.086 0.000 0.900 184 L CB 0.109 42.190 42.059 0.037 0.000 1.146 184 L HN 0.073 nan 8.230 nan 0.000 0.484 185 L N 1.009 122.252 121.223 0.034 0.000 2.379 185 L HA 0.379 4.699 4.340 -0.034 0.000 0.269 185 L C -1.880 174.996 176.870 0.010 0.000 1.084 185 L CA -1.852 52.995 54.840 0.012 0.000 0.802 185 L CB 0.503 42.555 42.059 -0.010 0.000 1.175 185 L HN -0.161 nan 8.230 nan 0.000 0.448 186 P HA 0.145 nan 4.420 nan 0.000 0.279 186 P C -0.054 177.234 177.300 -0.021 0.000 1.282 186 P CA -0.398 62.699 63.100 -0.004 0.000 0.788 186 P CB 0.967 32.663 31.700 -0.008 0.000 1.139 187 E N -0.679 119.506 120.200 -0.024 0.000 2.047 187 E HA -0.065 4.265 4.350 -0.034 0.000 0.191 187 E C 0.856 177.428 176.600 -0.047 0.000 0.987 187 E CA 1.052 57.433 56.400 -0.033 0.000 0.799 187 E CB -0.211 29.470 29.700 -0.031 0.000 0.752 187 E HN 0.326 nan 8.360 nan 0.000 0.449 188 S N -0.228 115.435 115.700 -0.061 0.000 2.554 188 S HA 0.230 4.680 4.470 -0.034 0.000 0.278 188 S C 0.437 174.992 174.600 -0.076 0.000 1.242 188 S CA -0.534 57.617 58.200 -0.082 0.000 1.051 188 S CB 0.659 63.783 63.200 -0.126 0.000 0.986 188 S HN 0.153 nan 8.310 nan 0.000 0.502 189 L N 2.698 123.886 121.223 -0.059 0.000 2.700 189 L HA 0.281 4.601 4.340 -0.034 0.000 0.234 189 L C -0.140 176.757 176.870 0.045 0.000 1.156 189 L CA -0.299 54.532 54.840 -0.014 0.000 0.946 189 L CB -0.105 41.948 42.059 -0.010 0.000 1.216 189 L HN 0.538 nan 8.230 nan 0.000 0.493 190 D N 1.477 121.826 120.400 -0.085 0.000 2.525 190 D HA 0.106 4.726 4.640 -0.034 0.000 0.235 190 D C -0.425 175.781 176.300 -0.157 0.000 1.137 190 D CA 0.949 54.824 54.000 -0.208 0.000 0.868 190 D CB 0.440 40.873 40.800 -0.612 0.000 1.180 190 D HN 0.158 nan 8.370 nan 0.000 0.465 191 Y N -1.058 119.180 120.300 -0.103 0.000 2.638 191 Y HA 0.613 5.143 4.550 -0.033 0.000 0.335 191 Y C -1.494 174.385 175.900 -0.034 0.000 1.155 191 Y CA -1.475 56.570 58.100 -0.091 0.000 1.046 191 Y CB 0.990 39.445 38.460 -0.008 0.000 1.303 191 Y HN 0.230 nan 8.280 nan 0.000 0.460 192 W N 0.920 122.478 121.300 0.430 0.000 2.639 192 W HA 0.646 5.285 4.660 -0.035 0.000 0.347 192 W C -0.713 176.059 176.519 0.422 0.000 1.067 192 W CA -0.772 56.769 57.345 0.327 0.000 1.218 192 W CB 2.286 31.905 29.460 0.266 0.000 1.393 192 W HN 0.734 nan 8.180 nan 0.000 0.557 193 T N 2.109 117.014 114.554 0.586 0.000 2.916 193 T HA 0.658 4.988 4.350 -0.034 0.000 0.305 193 T C -1.708 173.251 174.700 0.432 0.000 1.119 193 T CA -0.228 62.134 62.100 0.436 0.000 1.008 193 T CB 1.451 70.524 68.868 0.342 0.000 1.129 193 T HN 0.343 nan 8.240 nan 0.000 0.480 194 Y N 1.658 122.093 120.300 0.225 0.000 2.677 194 Y HA 0.768 5.297 4.550 -0.034 0.000 0.334 194 Y C -3.284 172.744 175.900 0.213 0.000 1.196 194 Y CA -2.480 55.731 58.100 0.185 0.000 1.059 194 Y CB 0.589 39.144 38.460 0.159 0.000 1.315 194 Y HN 0.403 nan 8.280 nan 0.000 0.455 195 P HA 0.527 nan 4.420 nan 0.000 0.287 195 P C -0.481 176.904 177.300 0.142 0.000 1.281 195 P CA 0.369 63.502 63.100 0.054 0.000 0.781 195 P CB 1.922 33.688 31.700 0.110 0.000 0.903 196 G N 1.727 110.610 108.800 0.139 0.000 3.039 196 G HA2 0.636 4.576 3.960 -0.034 0.000 0.202 196 G HA3 0.636 4.576 3.960 -0.034 0.000 0.202 196 G C -0.996 174.081 174.900 0.295 0.000 1.151 196 G CA -0.340 44.955 45.100 0.324 0.000 0.836 196 G HN 0.651 nan 8.290 nan 0.000 0.598 197 S N -1.326 114.622 115.700 0.414 0.000 2.697 197 S HA 0.711 5.161 4.470 -0.034 0.000 0.289 197 S C -0.467 174.364 174.600 0.385 0.000 1.149 197 S CA -0.757 57.613 58.200 0.282 0.000 0.850 197 S CB 1.111 64.423 63.200 0.187 0.000 1.151 197 S HN 0.648 nan 8.310 nan 0.000 0.491 198 L N 1.620 122.966 121.223 0.205 0.000 2.483 198 L HA 0.209 4.529 4.340 -0.034 0.000 0.276 198 L C 1.796 178.786 176.870 0.202 0.000 1.213 198 L CA 0.177 55.139 54.840 0.204 0.000 0.843 198 L CB 0.392 42.486 42.059 0.058 0.000 1.107 198 L HN 1.094 nan 8.230 nan 0.000 0.487 199 T N -3.332 111.379 114.554 0.263 0.000 3.086 199 T HA 0.064 4.394 4.350 -0.034 0.000 0.250 199 T C 0.571 175.358 174.700 0.145 0.000 1.074 199 T CA 0.155 62.384 62.100 0.215 0.000 0.988 199 T CB -0.236 68.765 68.868 0.222 0.000 0.988 199 T HN 0.746 nan 8.240 nan 0.000 0.530 200 T N -1.016 113.474 114.554 -0.106 0.000 2.924 200 T HA 0.642 4.972 4.350 -0.034 0.000 0.291 200 T C -3.346 170.720 174.700 -1.058 0.000 1.045 200 T CA -2.522 59.156 62.100 -0.704 0.000 1.015 200 T CB 1.602 70.140 68.868 -0.549 0.000 1.103 200 T HN -0.221 nan 8.240 nan 0.000 0.496 201 P HA 0.099 nan 4.420 nan 0.000 0.263 201 P C -1.822 174.791 177.300 -1.145 0.000 1.175 201 P CA -0.891 61.032 63.100 -1.962 0.000 0.761 201 P CB 0.092 29.868 31.700 -3.206 0.000 0.794 202 P HA 0.103 nan 4.420 nan 0.000 0.253 202 P C 0.211 177.302 177.300 -0.347 0.000 1.260 202 P CA 0.199 62.944 63.100 -0.592 0.000 0.800 202 P CB 0.037 31.655 31.700 -0.137 0.000 1.162 203 L N -2.880 118.139 121.223 -0.340 0.000 4.089 203 L HA -0.195 4.124 4.340 -0.034 0.000 0.408 203 L C 0.267 177.119 176.870 -0.031 0.000 1.184 203 L CA 0.056 54.806 54.840 -0.150 0.000 0.947 203 L CB -2.245 39.747 42.059 -0.112 0.000 2.066 203 L HN 0.071 nan 8.230 nan 0.000 0.851 204 L N 0.592 121.793 121.223 -0.036 0.000 2.456 204 L HA 0.147 4.466 4.340 -0.034 0.000 0.272 204 L C 1.227 178.109 176.870 0.019 0.000 1.189 204 L CA 0.392 55.226 54.840 -0.009 0.000 0.846 204 L CB 0.489 42.528 42.059 -0.034 0.000 1.111 204 L HN 0.151 nan 8.230 nan 0.000 0.475 208 T N 3.944 118.336 114.554 -0.270 0.000 2.723 208 T HA 0.338 4.667 4.350 -0.034 0.000 0.297 208 T C -0.460 173.982 174.700 -0.430 0.000 0.925 208 T CA 0.123 62.057 62.100 -0.276 0.000 1.030 208 T CB 0.198 68.914 68.868 -0.253 0.000 0.905 208 T HN 0.498 nan 8.240 nan 0.000 0.502 209 W N 3.593 124.665 121.300 -0.380 0.000 2.315 209 W HA 0.549 5.187 4.660 -0.038 0.000 0.316 209 W C 0.023 176.401 176.519 -0.236 0.000 1.211 209 W CA -0.747 56.382 57.345 -0.359 0.000 1.201 209 W CB 0.544 29.641 29.460 -0.604 0.000 1.184 209 W HN 0.455 nan 8.180 nan 0.000 0.544 210 I N 4.635 125.223 120.570 0.030 0.000 2.448 210 I HA 0.214 4.364 4.170 -0.034 0.000 0.281 210 I C -0.854 175.323 176.117 0.100 0.000 1.027 210 I CA -0.883 60.408 61.300 -0.016 0.000 1.111 210 I CB 0.975 38.787 38.000 -0.313 0.000 1.236 210 I HN -0.085 nan 8.210 nan 0.000 0.452 211 V N 7.034 127.087 119.914 0.232 0.000 2.357 211 V HA 0.374 4.474 4.120 -0.034 0.000 0.284 211 V C 0.345 176.593 176.094 0.256 0.000 1.018 211 V CA -0.593 61.812 62.300 0.175 0.000 0.841 211 V CB 1.654 33.555 31.823 0.130 0.000 0.991 211 V HN 0.502 nan 8.190 nan 0.000 0.437 212 L N 4.345 125.621 121.223 0.087 0.000 2.426 212 L HA 0.262 4.582 4.340 -0.034 0.000 0.271 212 L C 1.693 178.623 176.870 0.100 0.000 1.169 212 L CA -0.002 54.873 54.840 0.058 0.000 0.836 212 L CB 0.539 42.595 42.059 -0.005 0.000 1.112 212 L HN 0.706 nan 8.230 nan 0.000 0.465 213 K N 2.307 122.606 120.400 -0.169 0.000 2.103 213 K HA -0.085 4.214 4.320 -0.034 0.000 0.204 213 K C 0.657 177.265 176.600 0.013 0.000 1.052 213 K CA 0.904 57.046 56.287 -0.242 0.000 0.945 213 K CB 0.244 32.242 32.500 -0.836 0.000 0.722 213 K HN 0.620 nan 8.250 nan 0.000 0.443 214 E N 2.403 122.571 120.200 -0.053 0.000 2.194 214 E HA 0.148 4.478 4.350 -0.034 0.000 0.284 214 E C -2.364 174.264 176.600 0.048 0.000 1.035 214 E CA -2.742 53.653 56.400 -0.008 0.000 0.836 214 E CB 0.974 30.640 29.700 -0.056 0.000 1.070 214 E HN 0.128 nan 8.360 nan 0.000 0.401 215 P HA 0.096 nan 4.420 nan 0.000 0.274 215 P C -0.187 177.148 177.300 0.059 0.000 1.237 215 P CA -0.148 62.981 63.100 0.048 0.000 0.793 215 P CB 0.584 32.289 31.700 0.009 0.000 0.977 216 I N -2.200 118.412 120.570 0.070 0.000 2.577 216 I HA 0.513 4.663 4.170 -0.034 0.000 0.300 216 I C 0.127 176.295 176.117 0.085 0.000 0.990 216 I CA -0.642 60.702 61.300 0.074 0.000 1.283 216 I CB 1.531 39.582 38.000 0.084 0.000 1.411 216 I HN 0.135 nan 8.210 nan 0.000 0.515 217 S N 4.363 120.103 115.700 0.067 0.000 2.508 217 S HA 0.700 5.150 4.470 -0.034 0.000 0.284 217 S C -0.405 174.218 174.600 0.038 0.000 1.192 217 S CA -0.550 57.685 58.200 0.057 0.000 1.070 217 S CB 1.078 64.305 63.200 0.046 0.000 1.004 217 S HN 0.738 nan 8.310 nan 0.000 0.493 218 V N 2.535 122.459 119.914 0.015 0.000 3.001 218 V HA 0.902 5.001 4.120 -0.034 0.000 0.314 218 V C 0.011 176.074 176.094 -0.052 0.000 1.099 218 V CA -0.854 61.426 62.300 -0.032 0.000 0.989 218 V CB 1.435 33.203 31.823 -0.090 0.000 1.040 218 V HN 0.936 nan 8.190 nan 0.000 0.434 219 S N 1.288 116.944 115.700 -0.072 0.000 2.652 219 S HA 0.326 4.775 4.470 -0.034 0.000 0.270 219 S C 1.418 175.960 174.600 -0.096 0.000 1.243 219 S CA 0.131 58.292 58.200 -0.064 0.000 0.999 219 S CB 1.191 64.361 63.200 -0.051 0.000 0.973 219 S HN 1.919 nan 8.310 nan 0.000 0.544 220 S N 0.966 116.625 115.700 -0.068 0.000 2.383 220 S HA -0.216 4.234 4.470 -0.034 0.000 0.229 220 S C 1.331 175.873 174.600 -0.096 0.000 1.030 220 S CA 1.497 59.654 58.200 -0.072 0.000 1.002 220 S CB -0.909 62.266 63.200 -0.041 0.000 0.829 220 S HN 0.801 nan 8.310 nan 0.000 0.467 221 E N 1.588 121.738 120.200 -0.084 0.000 2.106 221 E HA -0.065 4.265 4.350 -0.034 0.000 0.192 221 E C 2.399 178.918 176.600 -0.135 0.000 0.984 221 E CA 1.291 57.639 56.400 -0.087 0.000 0.806 221 E CB -0.354 29.310 29.700 -0.060 0.000 0.750 221 E HN 0.702 nan 8.360 nan 0.000 0.458 222 Q N -0.051 119.644 119.800 -0.175 0.000 2.050 222 Q HA -0.108 4.212 4.340 -0.034 0.000 0.202 222 Q C 2.348 178.049 176.000 -0.500 0.000 0.980 222 Q CA 1.424 57.063 55.803 -0.273 0.000 0.840 222 Q CB -0.245 28.342 28.738 -0.252 0.000 0.898 222 Q HN 0.220 nan 8.270 nan 0.000 0.424 223 V N 0.840 120.447 119.914 -0.511 0.000 2.515 223 V HA -0.182 3.917 4.120 -0.034 0.000 0.250 223 V C 1.948 177.824 176.094 -0.364 0.000 1.058 223 V CA 1.150 63.052 62.300 -0.662 0.000 1.064 223 V CB -0.235 31.337 31.823 -0.418 0.000 0.675 223 V HN 0.332 nan 8.190 nan 0.000 0.461 224 L N -0.304 120.797 121.223 -0.204 0.000 2.127 224 L HA -0.208 4.111 4.340 -0.034 0.000 0.211 224 L C 2.633 179.451 176.870 -0.087 0.000 1.089 224 L CA 1.912 56.693 54.840 -0.099 0.000 0.757 224 L CB -0.536 41.485 42.059 -0.063 0.000 0.899 224 L HN 0.291 nan 8.230 nan 0.000 0.434 225 K N -0.846 119.479 120.400 -0.126 0.000 2.148 225 K HA -0.123 4.177 4.320 -0.034 0.000 0.204 225 K C 2.069 178.649 176.600 -0.033 0.000 1.050 225 K CA 0.998 57.239 56.287 -0.077 0.000 0.942 225 K CB -0.131 32.318 32.500 -0.084 0.000 0.724 225 K HN 0.093 nan 8.250 nan 0.000 0.446 226 F N 1.605 121.317 119.950 -0.397 0.000 2.126 226 F HA -0.136 4.377 4.527 -0.022 0.000 0.299 226 F C 1.985 177.600 175.800 -0.309 0.000 1.096 226 F CA 1.215 58.816 58.000 -0.665 0.000 1.255 226 F CB -0.680 37.450 39.000 -1.449 0.000 0.997 226 F HN -0.034 nan 8.300 nan 0.000 0.479 227 R N 0.182 120.723 120.500 0.070 0.000 2.316 227 R HA -0.058 4.262 4.340 -0.034 0.000 0.202 227 R C 1.587 177.971 176.300 0.140 0.000 1.029 227 R CA 0.470 56.712 56.100 0.237 0.000 1.018 227 R CB -0.205 30.211 30.300 0.193 0.000 0.888 227 R HN 0.299 nan 8.270 nan 0.000 0.471 228 K N 0.284 120.725 120.400 0.068 0.000 2.379 228 K HA 0.126 4.426 4.320 -0.034 0.000 0.194 228 K C 0.468 177.085 176.600 0.028 0.000 1.031 228 K CA 0.029 56.337 56.287 0.035 0.000 1.037 228 K CB 0.287 32.788 32.500 0.003 0.000 0.824 228 K HN 0.056 nan 8.250 nan 0.000 0.516 229 L N 1.493 122.745 121.223 0.048 0.000 2.479 229 L HA -0.018 4.302 4.340 -0.034 0.000 0.270 229 L C 0.151 177.021 176.870 0.000 0.000 1.236 229 L CA 0.287 55.148 54.840 0.036 0.000 0.823 229 L CB 0.185 42.312 42.059 0.113 0.000 1.098 229 L HN 0.173 nan 8.230 nan 0.000 0.500 230 N N -0.276 118.415 118.700 -0.015 0.000 2.321 230 N HA 0.254 4.974 4.740 -0.034 0.000 0.299 230 N C -0.023 175.482 175.510 -0.008 0.000 1.048 230 N CA -0.692 52.347 53.050 -0.017 0.000 0.836 230 N CB 1.596 40.098 38.487 0.025 0.000 1.269 230 N HN 0.355 nan 8.380 nan 0.000 0.486 231 F N 0.532 120.507 119.950 0.042 0.000 2.259 231 F HA -0.062 4.423 4.527 -0.071 0.000 0.298 231 F C 1.644 177.422 175.800 -0.038 0.000 1.088 231 F CA 0.367 58.364 58.000 -0.004 0.000 1.358 231 F CB -0.245 38.757 39.000 0.004 0.000 1.040 231 F HN 0.485 nan 8.300 nan 0.000 0.505 232 N N 0.710 119.511 118.700 0.167 0.000 2.408 232 N HA 0.211 4.931 4.740 -0.034 0.000 0.260 232 N C 0.466 176.001 175.510 0.041 0.000 1.242 232 N CA 0.125 53.224 53.050 0.082 0.000 0.959 232 N CB 0.671 39.201 38.487 0.071 0.000 1.201 232 N HN 0.081 nan 8.380 nan 0.000 0.511 233 G N -0.775 108.037 108.800 0.020 0.000 2.572 233 G HA2 0.088 4.028 3.960 -0.034 0.000 0.261 233 G HA3 0.088 4.028 3.960 -0.034 0.000 0.261 233 G C -0.280 174.626 174.900 0.009 0.000 1.197 233 G CA -0.527 44.578 45.100 0.008 0.000 0.870 233 G HN 0.744 nan 8.290 nan 0.000 0.548 234 E N -0.413 119.789 120.200 0.003 0.000 2.452 234 E HA 0.290 4.619 4.350 -0.034 0.000 0.261 234 E C 1.409 178.012 176.600 0.004 0.000 0.987 234 E CA 0.995 57.397 56.400 0.003 0.000 0.926 234 E CB 0.052 29.750 29.700 -0.002 0.000 0.934 234 E HN 1.037 nan 8.360 nan 0.000 0.452 235 G N 3.471 112.275 108.800 0.006 0.000 2.199 235 G HA2 -0.293 3.647 3.960 -0.034 0.000 0.254 235 G HA3 -0.293 3.647 3.960 -0.034 0.000 0.254 235 G C 0.003 174.908 174.900 0.009 0.000 0.982 235 G CA 0.519 45.623 45.100 0.006 0.000 0.632 235 G HN 0.599 nan 8.290 nan 0.000 0.529 236 E N 0.853 121.060 120.200 0.012 0.000 2.254 236 E HA 0.508 4.838 4.350 -0.034 0.000 0.261 236 E C -2.434 174.179 176.600 0.021 0.000 1.051 236 E CA -2.111 54.298 56.400 0.015 0.000 0.902 236 E CB 0.831 30.541 29.700 0.017 0.000 1.168 236 E HN 0.102 nan 8.360 nan 0.000 0.423 237 P HA -0.048 nan 4.420 nan 0.000 0.264 237 P C -0.827 176.499 177.300 0.042 0.000 1.193 237 P CA 0.252 63.368 63.100 0.028 0.000 0.763 237 P CB 0.360 32.075 31.700 0.025 0.000 0.810 238 E N 2.659 122.885 120.200 0.044 0.000 2.366 238 E HA 0.025 4.355 4.350 -0.034 0.000 0.266 238 E C -0.581 176.067 176.600 0.080 0.000 1.015 238 E CA 0.004 56.438 56.400 0.056 0.000 0.906 238 E CB 0.277 30.004 29.700 0.045 0.000 0.979 238 E HN 0.367 nan 8.360 nan 0.000 0.443 239 E N 4.762 125.031 120.200 0.114 0.000 2.279 239 E HA 0.210 4.540 4.350 -0.034 0.000 0.252 239 E C -0.698 176.005 176.600 0.173 0.000 0.894 239 E CA -0.461 56.047 56.400 0.180 0.000 0.785 239 E CB 1.243 31.096 29.700 0.255 0.000 1.237 239 E HN 0.509 nan 8.360 nan 0.000 0.418 240 L N 2.955 124.249 121.223 0.117 0.000 2.490 240 L HA 0.138 4.458 4.340 -0.034 0.000 0.274 240 L C 0.674 177.436 176.870 -0.180 0.000 1.201 240 L CA 0.327 55.181 54.840 0.023 0.000 0.869 240 L CB 0.296 42.396 42.059 0.068 0.000 1.123 240 L HN 0.521 nan 8.230 nan 0.000 0.484 241 M N 6.078 125.423 119.600 -0.424 0.000 2.557 241 M HA 0.333 4.793 4.480 -0.034 0.000 0.328 241 M C -0.826 175.254 176.300 -0.367 0.000 1.423 241 M CA -0.338 54.318 55.300 -1.073 0.000 1.418 241 M CB -0.127 32.087 32.600 -0.643 0.000 1.381 241 M HN 0.449 nan 8.290 nan 0.000 0.467 242 V N 0.875 120.604 119.914 -0.309 0.000 3.114 242 V HA 0.573 4.673 4.120 -0.034 0.000 0.308 242 V C -0.417 175.670 176.094 -0.011 0.000 1.168 242 V CA -0.921 61.353 62.300 -0.043 0.000 1.015 242 V CB 1.954 33.880 31.823 0.173 0.000 1.050 242 V HN 0.737 nan 8.190 nan 0.000 0.433 243 D N 2.164 122.585 120.400 0.035 0.000 2.723 243 D HA -0.151 4.469 4.640 -0.034 0.000 0.236 243 D C 0.265 176.408 176.300 -0.262 0.000 1.138 243 D CA 1.373 55.436 54.000 0.105 0.000 0.676 243 D CB -0.911 39.958 40.800 0.116 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.370 118.826 118.700 -0.406 0.000 2.802 244 N HA 0.059 4.779 4.740 -0.034 0.000 0.288 244 N C -0.116 175.063 175.510 -0.552 0.000 1.268 244 N CA -0.565 51.847 53.050 -1.063 0.000 1.035 244 N CB -0.445 37.589 38.487 -0.755 0.000 1.353 244 N HN 0.436 nan 8.380 nan 0.000 0.522 245 W N -0.507 120.638 121.300 -0.259 0.000 2.736 245 W HA 0.536 5.175 4.660 -0.035 0.000 0.335 245 W C -0.509 176.149 176.519 0.232 0.000 1.059 245 W CA -1.100 56.291 57.345 0.077 0.000 1.226 245 W CB 0.723 30.223 29.460 0.066 0.000 1.416 245 W HN -0.137 nan 8.180 nan 0.000 0.505 246 R N 3.974 124.720 120.500 0.411 0.000 2.349 246 R HA 0.385 4.705 4.340 -0.034 0.000 0.299 246 R C -2.087 174.370 176.300 0.263 0.000 1.027 246 R CA -1.406 54.815 56.100 0.202 0.000 0.958 246 R CB 1.241 31.687 30.300 0.243 0.000 1.047 246 R HN 0.166 nan 8.270 nan 0.000 0.468 247 P HA 0.082 nan 4.420 nan 0.000 0.274 247 P C -1.020 176.330 177.300 0.082 0.000 1.256 247 P CA -0.370 62.878 63.100 0.247 0.000 0.795 247 P CB 0.545 32.324 31.700 0.133 0.000 1.038 248 A N 1.673 124.526 122.820 0.054 0.000 2.540 248 A HA 0.131 4.431 4.320 -0.034 0.000 0.239 248 A C 0.428 177.990 177.584 -0.037 0.000 1.061 248 A CA 0.245 52.263 52.037 -0.032 0.000 0.758 248 A CB -0.472 18.505 19.000 -0.039 0.000 0.991 248 A HN 0.424 nan 8.150 nan 0.000 0.502 249 Q N 0.865 120.632 119.800 -0.055 0.000 2.241 249 Q HA 0.485 4.805 4.340 -0.034 0.000 0.262 249 Q C -2.521 173.452 176.000 -0.045 0.000 1.014 249 Q CA -2.074 53.706 55.803 -0.039 0.000 0.885 249 Q CB 0.318 29.046 28.738 -0.016 0.000 1.311 249 Q HN 0.483 nan 8.270 nan 0.000 0.461 250 P HA -0.009 nan 4.420 nan 0.000 0.268 250 P C 0.545 177.827 177.300 -0.031 0.000 1.204 250 P CA -0.125 62.955 63.100 -0.032 0.000 0.768 250 P CB 0.502 32.189 31.700 -0.022 0.000 0.842 251 L N 3.784 124.979 121.223 -0.046 0.000 2.093 251 L HA -0.114 4.206 4.340 -0.034 0.000 0.208 251 L C 1.062 177.928 176.870 -0.007 0.000 1.085 251 L CA 1.610 56.420 54.840 -0.049 0.000 0.755 251 L CB -0.787 41.228 42.059 -0.073 0.000 0.904 251 L HN 0.447 nan 8.230 nan 0.000 0.435 252 K N -0.961 119.437 120.400 -0.004 0.000 1.882 252 K HA -0.389 3.910 4.320 -0.034 0.000 0.199 252 K C 0.500 177.111 176.600 0.017 0.000 1.562 252 K CA 1.677 57.970 56.287 0.010 0.000 0.515 252 K CB -1.320 31.193 32.500 0.021 0.000 0.682 252 K HN 0.423 nan 8.250 nan 0.000 0.843 253 N N 2.068 120.786 118.700 0.030 0.000 3.331 253 N HA 0.062 4.782 4.740 -0.034 0.000 0.303 253 N C -0.988 174.551 175.510 0.049 0.000 1.326 253 N CA -0.009 53.061 53.050 0.033 0.000 1.207 253 N CB 0.158 38.664 38.487 0.032 0.000 1.477 253 N HN 0.170 nan 8.380 nan 0.000 0.541 254 R N 0.763 121.291 120.500 0.048 0.000 2.744 254 R HA 0.321 4.641 4.340 -0.034 0.000 0.279 254 R C -1.016 175.315 176.300 0.052 0.000 0.977 254 R CA -0.682 55.461 56.100 0.072 0.000 0.906 254 R CB 2.195 32.563 30.300 0.112 0.000 1.197 254 R HN 0.328 nan 8.270 nan 0.000 0.463 255 Q N 1.847 121.692 119.800 0.075 0.000 2.316 255 Q HA 0.457 4.776 4.340 -0.034 0.000 0.264 255 Q C -0.637 175.427 176.000 0.105 0.000 0.987 255 Q CA -0.608 55.233 55.803 0.064 0.000 0.852 255 Q CB 2.512 31.284 28.738 0.056 0.000 1.287 255 Q HN 0.414 nan 8.270 nan 0.000 0.448 256 I N 2.963 123.581 120.570 0.080 0.000 2.365 256 I HA 0.260 4.410 4.170 -0.034 0.000 0.291 256 I C -0.018 176.191 176.117 0.153 0.000 1.004 256 I CA -0.608 60.775 61.300 0.139 0.000 1.311 256 I CB 0.584 38.609 38.000 0.043 0.000 1.401 256 I HN 0.236 nan 8.210 nan 0.000 0.491 257 K N 4.959 125.479 120.400 0.200 0.000 2.156 257 K HA 0.741 5.041 4.320 -0.034 0.000 0.254 257 K C -0.638 176.057 176.600 0.159 0.000 0.950 257 K CA -0.628 55.736 56.287 0.128 0.000 0.849 257 K CB 2.225 34.771 32.500 0.077 0.000 1.100 257 K HN 0.666 nan 8.250 nan 0.000 0.434 258 A N 0.763 123.583 122.820 0.000 0.000 2.324 258 A HA 0.342 4.642 4.320 -0.034 0.000 0.330 258 A C 0.844 178.220 177.584 -0.346 0.000 1.165 258 A CA -0.419 51.467 52.037 -0.253 0.000 0.813 258 A CB 0.700 19.354 19.000 -0.576 0.000 1.197 258 A HN 0.724 nan 8.150 nan 0.000 0.484 259 S N 0.761 116.160 115.700 -0.502 0.000 2.562 259 S HA 0.264 4.714 4.470 -0.034 0.000 0.221 259 S C 0.107 174.734 174.600 0.045 0.000 0.975 259 S CA 0.318 58.276 58.200 -0.403 0.000 0.918 259 S CB -0.758 61.836 63.200 -1.011 0.000 0.772 259 S HN 1.155 nan 8.310 nan 0.000 0.531 260 F N -0.062 119.869 119.950 -0.031 0.000 2.588 260 F HA 0.784 5.290 4.527 -0.034 0.000 0.310 260 F C -0.440 175.259 175.800 -0.168 0.000 1.082 260 F CA -1.557 56.375 58.000 -0.112 0.000 0.929 260 F CB 1.142 40.014 39.000 -0.213 0.000 1.254 260 F HN -0.283 nan 8.300 nan 0.000 0.455 261 K N 0.000 120.198 120.400 -0.336 0.000 2.780 261 K HA 0.000 4.300 4.320 -0.034 0.000 0.191 261 K CA 0.000 56.075 56.287 -0.354 0.000 0.838 261 K CB 0.000 32.219 32.500 -0.468 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543