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 2poh_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADPSLNNPVV IQATRLDASI LPRNVFSKSY LLYVIAQGTD VGAIAGKANE DATA SEQUENCE AGQGAYDAQV KNDEQDVELA DHEARIKQLR IDVDDHESRI TANTKAITAL DATA SEQUENCE NVRVTTAEGE IASLQTNVSA LDGRVTTAEN NISALQADYV SKTATTSQSL DATA SEQUENCE ASPLNVTTSY SVGGKKVVGA RQTGWTAATG TANKGVFDAD LTFAVSDTYT DATA SEQUENCE QSEIQAIANA LITERRRTKA XEDALRAHGL ID 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.675 177.584 0.152 0.000 1.274 2 A CA 0.000 52.052 52.037 0.024 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 D N 4.087 124.603 120.400 0.193 0.000 2.411 3 D HA 0.435 5.260 4.640 0.309 0.000 0.225 3 D C -1.032 175.371 176.300 0.172 0.000 1.156 3 D CA -1.930 52.161 54.000 0.153 0.000 0.874 3 D CB 1.380 42.237 40.800 0.095 0.000 1.034 3 D HN 0.179 nan 8.370 nan 0.000 0.502 4 P HA -0.229 nan 4.420 nan 0.000 0.216 4 P C 1.397 178.595 177.300 -0.170 0.000 1.154 4 P CA 1.337 64.374 63.100 -0.106 0.000 0.865 4 P CB -0.075 31.593 31.700 -0.055 0.000 0.789 5 S N -0.359 115.299 115.700 -0.070 0.000 2.419 5 S HA -0.159 4.496 4.470 0.309 0.000 0.235 5 S C 2.019 176.579 174.600 -0.066 0.000 1.019 5 S CA 1.094 59.257 58.200 -0.063 0.000 0.982 5 S CB -1.775 61.409 63.200 -0.026 0.000 0.789 5 S HN 0.095 nan 8.310 nan 0.000 0.490 6 L N 1.389 122.589 121.223 -0.038 0.000 2.265 6 L HA -0.050 4.475 4.340 0.309 0.000 0.215 6 L C 2.514 179.346 176.870 -0.063 0.000 1.117 6 L CA 1.299 56.138 54.840 -0.002 0.000 0.782 6 L CB -0.635 41.486 42.059 0.103 0.000 0.914 6 L HN 0.371 nan 8.230 nan 0.000 0.441 7 N N -0.060 118.505 118.700 -0.225 0.000 2.412 7 N HA -0.079 4.846 4.740 0.309 0.000 0.184 7 N C 0.425 175.837 175.510 -0.163 0.000 1.101 7 N CA 0.124 53.010 53.050 -0.274 0.000 0.881 7 N CB 0.033 38.127 38.487 -0.654 0.000 0.969 7 N HN 0.236 nan 8.380 nan 0.000 0.459 8 N N 0.836 119.460 118.700 -0.126 0.000 2.414 8 N HA 0.183 5.109 4.740 0.309 0.000 0.256 8 N C -2.526 172.952 175.510 -0.053 0.000 1.029 8 N CA -1.379 51.620 53.050 -0.084 0.000 0.948 8 N CB 0.921 39.364 38.487 -0.074 0.000 1.102 8 N HN 0.054 nan 8.380 nan 0.000 0.496 9 P HA 0.082 nan 4.420 nan 0.000 0.277 9 P C -0.625 176.660 177.300 -0.025 0.000 1.240 9 P CA -0.548 62.534 63.100 -0.030 0.000 0.798 9 P CB 0.908 32.592 31.700 -0.027 0.000 0.979 10 V N 0.180 120.082 119.914 -0.020 0.000 2.530 10 V HA 0.292 4.598 4.120 0.309 0.000 0.282 10 V C 0.165 176.249 176.094 -0.017 0.000 1.048 10 V CA -0.610 61.680 62.300 -0.018 0.000 0.997 10 V CB 0.745 32.559 31.823 -0.015 0.000 0.987 10 V HN 0.209 nan 8.190 nan 0.000 0.477 11 V N 6.641 126.545 119.914 -0.016 0.000 2.509 11 V HA 0.504 4.809 4.120 0.309 0.000 0.284 11 V C 0.316 176.401 176.094 -0.015 0.000 1.047 11 V CA -0.357 61.934 62.300 -0.016 0.000 0.952 11 V CB 1.339 33.153 31.823 -0.015 0.000 0.988 11 V HN 0.948 nan 8.190 nan 0.000 0.469 12 I N 2.029 122.590 120.570 -0.015 0.000 2.740 12 I HA 0.584 4.939 4.170 0.309 0.000 0.303 12 I C 0.033 176.141 176.117 -0.015 0.000 1.044 12 I CA -1.153 60.137 61.300 -0.016 0.000 1.064 12 I CB 2.018 40.007 38.000 -0.019 0.000 1.249 12 I HN 0.801 nan 8.210 nan 0.000 0.433 13 Q N 3.530 123.322 119.800 -0.014 0.000 2.264 13 Q HA 0.150 4.675 4.340 0.309 0.000 0.296 13 Q C 0.837 176.829 176.000 -0.015 0.000 1.103 13 Q CA 0.386 56.182 55.803 -0.013 0.000 0.967 13 Q CB 1.064 29.796 28.738 -0.011 0.000 1.090 13 Q HN 0.813 nan 8.270 nan 0.000 0.379 14 A N 3.817 126.630 122.820 -0.013 0.000 2.024 14 A HA -0.112 4.393 4.320 0.309 0.000 0.220 14 A C 0.829 178.404 177.584 -0.014 0.000 1.164 14 A CA 1.272 53.301 52.037 -0.013 0.000 0.643 14 A CB -0.833 18.161 19.000 -0.011 0.000 0.806 14 A HN 0.876 nan 8.150 nan 0.000 0.451 15 T N 0.070 114.617 114.554 -0.012 0.000 2.905 15 T HA 0.256 4.791 4.350 0.309 0.000 0.299 15 T C 0.323 175.013 174.700 -0.017 0.000 1.024 15 T CA 0.003 62.096 62.100 -0.012 0.000 1.151 15 T CB 0.562 69.425 68.868 -0.008 0.000 0.987 15 T HN 0.356 nan 8.240 nan 0.000 0.535 16 R N 2.927 123.417 120.500 -0.017 0.000 2.638 16 R HA 0.333 4.858 4.340 0.309 0.000 0.261 16 R C -0.460 175.829 176.300 -0.019 0.000 1.515 16 R CA -0.213 55.873 56.100 -0.023 0.000 1.623 16 R CB 0.142 30.428 30.300 -0.024 0.000 1.347 16 R HN 0.651 nan 8.270 nan 0.000 0.705 17 L N -0.241 120.973 121.223 -0.015 0.000 2.945 17 L HA 0.465 4.990 4.340 0.309 0.000 0.171 17 L C 0.492 177.358 176.870 -0.006 0.000 1.669 17 L CA -0.069 54.767 54.840 -0.006 0.000 1.963 17 L CB 0.291 42.351 42.059 0.002 0.000 2.719 17 L HN 0.320 nan 8.230 nan 0.000 0.570 18 D N -2.568 117.836 120.400 0.007 0.000 3.831 18 D HA 0.284 5.109 4.640 0.309 0.000 0.327 18 D C -0.063 176.258 176.300 0.034 0.000 1.505 18 D CA 0.129 54.137 54.000 0.014 0.000 0.976 18 D CB 0.705 41.511 40.800 0.010 0.000 1.421 18 D HN 0.332 nan 8.370 nan 0.000 0.624 19 A N -0.108 122.734 122.820 0.037 0.000 2.238 19 A HA 0.101 4.606 4.320 0.309 0.000 0.208 19 A C 1.766 179.370 177.584 0.034 0.000 1.177 19 A CA 1.644 53.709 52.037 0.046 0.000 0.804 19 A CB -0.512 18.514 19.000 0.043 0.000 0.823 19 A HN 0.272 nan 8.150 nan 0.000 0.482 20 S N 0.614 116.329 115.700 0.026 0.000 2.371 20 S HA -0.101 4.554 4.470 0.309 0.000 0.224 20 S C 1.585 176.199 174.600 0.024 0.000 1.029 20 S CA 1.416 59.628 58.200 0.020 0.000 0.978 20 S CB -0.425 62.783 63.200 0.014 0.000 0.833 20 S HN 0.904 nan 8.310 nan 0.000 0.466 21 I N -1.267 119.321 120.570 0.031 0.000 4.082 21 I HA 0.487 4.842 4.170 0.309 0.000 0.337 21 I C -0.219 175.932 176.117 0.056 0.000 1.352 21 I CA -0.646 60.675 61.300 0.036 0.000 1.097 21 I CB 0.146 38.164 38.000 0.031 0.000 1.048 21 I HN 0.090 nan 8.210 nan 0.000 0.393 22 L N 2.007 123.272 121.223 0.070 0.000 2.439 22 L HA 0.567 5.093 4.340 0.309 0.000 0.261 22 L C -1.278 175.635 176.870 0.072 0.000 1.153 22 L CA -1.750 53.159 54.840 0.115 0.000 0.808 22 L CB -0.418 41.730 42.059 0.148 0.000 1.126 22 L HN 0.034 nan 8.230 nan 0.000 0.460 23 P HA 0.108 nan 4.420 nan 0.000 0.323 23 P C 0.246 177.506 177.300 -0.068 0.000 1.374 23 P CA 0.135 63.196 63.100 -0.064 0.000 0.798 23 P CB 0.518 32.056 31.700 -0.270 0.000 1.763 24 R N -2.866 117.561 120.500 -0.122 0.000 3.059 24 R HA 0.294 4.820 4.340 0.309 0.000 0.161 24 R C 0.002 176.244 176.300 -0.097 0.000 0.758 24 R CA 0.264 56.319 56.100 -0.076 0.000 1.064 24 R CB 0.306 30.575 30.300 -0.051 0.000 1.538 24 R HN 0.232 nan 8.270 nan 0.000 0.574 25 N N 0.576 119.196 118.700 -0.134 0.000 2.727 25 N HA 0.202 5.127 4.740 0.309 0.000 0.252 25 N C -1.083 174.324 175.510 -0.171 0.000 1.283 25 N CA 0.117 53.096 53.050 -0.118 0.000 0.782 25 N CB 1.955 40.401 38.487 -0.069 0.000 1.199 25 N HN 0.072 nan 8.380 nan 0.000 0.520 26 V N 2.227 121.978 119.914 -0.272 0.000 3.474 26 V HA 0.386 4.691 4.120 0.309 0.000 0.195 26 V C -1.236 174.757 176.094 -0.168 0.000 1.431 26 V CA 0.290 62.417 62.300 -0.287 0.000 1.268 26 V CB 0.259 31.804 31.823 -0.462 0.000 1.195 26 V HN 0.196 nan 8.190 nan 0.000 0.542 27 F N 0.928 120.898 119.950 0.033 0.000 2.557 27 F HA 0.838 5.550 4.527 0.309 0.000 0.336 27 F C 0.458 176.304 175.800 0.076 0.000 1.058 27 F CA -1.578 56.436 58.000 0.024 0.000 0.988 27 F CB 0.407 39.416 39.000 0.015 0.000 1.275 27 F HN -0.071 nan 8.300 nan 0.000 0.488 28 S N 1.257 117.155 115.700 0.331 0.000 2.563 28 S HA 0.050 4.706 4.470 0.309 0.000 0.284 28 S C 1.464 176.210 174.600 0.243 0.000 1.331 28 S CA -0.503 57.826 58.200 0.214 0.000 1.047 28 S CB 0.417 63.702 63.200 0.140 0.000 0.859 28 S HN 0.781 nan 8.310 nan 0.000 0.514 29 K N 3.065 123.561 120.400 0.160 0.000 2.089 29 K HA -0.141 4.364 4.320 0.309 0.000 0.210 29 K C 1.842 178.514 176.600 0.121 0.000 1.048 29 K CA 2.301 58.666 56.287 0.130 0.000 0.926 29 K CB -1.373 31.178 32.500 0.084 0.000 0.714 29 K HN 0.508 nan 8.250 nan 0.000 0.448 30 S N 0.707 116.474 115.700 0.112 0.000 2.368 30 S HA -0.143 4.512 4.470 0.309 0.000 0.224 30 S C 1.836 176.509 174.600 0.121 0.000 1.029 30 S CA 1.077 59.335 58.200 0.096 0.000 0.988 30 S CB -0.589 62.654 63.200 0.073 0.000 0.838 30 S HN 0.425 nan 8.310 nan 0.000 0.462 31 Y N 1.848 122.149 120.300 0.002 0.000 2.352 31 Y HA -0.034 4.701 4.550 0.309 0.000 0.292 31 Y C 2.006 177.862 175.900 -0.073 0.000 1.136 31 Y CA 0.508 58.563 58.100 -0.076 0.000 1.227 31 Y CB -0.302 38.041 38.460 -0.196 0.000 0.991 31 Y HN 0.112 nan 8.280 nan 0.000 0.545 32 L N 0.274 121.518 121.223 0.035 0.000 1.994 32 L HA -0.212 4.313 4.340 0.309 0.000 0.208 32 L C 2.126 178.966 176.870 -0.049 0.000 1.071 32 L CA 1.933 56.784 54.840 0.018 0.000 0.745 32 L CB -1.325 40.822 42.059 0.147 0.000 0.892 32 L HN 0.367 nan 8.230 nan 0.000 0.431 33 L N -2.624 118.599 121.223 -0.001 0.000 2.141 33 L HA -0.223 4.303 4.340 0.309 0.000 0.209 33 L C 2.513 179.356 176.870 -0.045 0.000 1.094 33 L CA 1.209 56.042 54.840 -0.012 0.000 0.763 33 L CB -1.139 40.933 42.059 0.021 0.000 0.908 33 L HN 0.220 nan 8.230 nan 0.000 0.437 34 Y N 1.731 121.914 120.300 -0.194 0.000 2.109 34 Y HA -0.230 4.505 4.550 0.309 0.000 0.285 34 Y C 2.654 178.363 175.900 -0.318 0.000 1.131 34 Y CA 2.127 60.085 58.100 -0.238 0.000 1.121 34 Y CB -0.319 37.990 38.460 -0.251 0.000 0.987 34 Y HN -0.018 nan 8.280 nan 0.000 0.495 35 V N -0.241 119.419 119.914 -0.424 0.000 2.278 35 V HA -0.358 3.947 4.120 0.309 0.000 0.251 35 V C 2.269 178.173 176.094 -0.317 0.000 1.062 35 V CA 2.159 64.179 62.300 -0.468 0.000 1.038 35 V CB -1.254 30.256 31.823 -0.520 0.000 0.646 35 V HN 0.537 nan 8.190 nan 0.000 0.447 36 I N 1.191 121.625 120.570 -0.227 0.000 2.099 36 I HA -0.263 4.093 4.170 0.309 0.000 0.239 36 I C 3.021 179.036 176.117 -0.169 0.000 1.066 36 I CA 2.246 63.458 61.300 -0.148 0.000 1.324 36 I CB -1.109 36.837 38.000 -0.090 0.000 1.037 36 I HN 0.450 nan 8.210 nan 0.000 0.401 37 A N -0.058 122.643 122.820 -0.199 0.000 1.877 37 A HA -0.258 4.247 4.320 0.309 0.000 0.216 37 A C 2.244 179.675 177.584 -0.256 0.000 1.186 37 A CA 1.433 53.353 52.037 -0.195 0.000 0.620 37 A CB -0.794 18.099 19.000 -0.179 0.000 0.822 37 A HN 0.463 nan 8.150 nan 0.000 0.443 38 Q N -0.921 118.628 119.800 -0.419 0.000 2.165 38 Q HA -0.278 4.248 4.340 0.309 0.000 0.215 38 Q C 2.128 177.983 176.000 -0.240 0.000 1.010 38 Q CA 2.254 57.797 55.803 -0.434 0.000 0.896 38 Q CB -0.688 27.710 28.738 -0.567 0.000 0.956 38 Q HN 0.701 nan 8.270 nan 0.000 0.413 39 G N -0.375 108.308 108.800 -0.194 0.000 2.408 39 G HA2 -0.239 3.907 3.960 0.309 0.000 0.217 39 G HA3 -0.239 3.907 3.960 0.309 0.000 0.217 39 G C 1.463 176.302 174.900 -0.101 0.000 1.150 39 G CA 1.522 46.548 45.100 -0.124 0.000 0.776 39 G HN 0.534 nan 8.290 nan 0.000 0.542 40 T N -0.609 113.881 114.554 -0.107 0.000 2.857 40 T HA -0.046 4.490 4.350 0.309 0.000 0.266 40 T C 1.798 176.450 174.700 -0.080 0.000 1.048 40 T CA 1.400 63.452 62.100 -0.081 0.000 1.139 40 T CB -0.191 68.633 68.868 -0.074 0.000 0.874 40 T HN 0.083 nan 8.240 nan 0.000 0.455 41 D N 1.365 121.702 120.400 -0.105 0.000 2.087 41 D HA -0.065 4.760 4.640 0.309 0.000 0.192 41 D C 2.361 178.616 176.300 -0.075 0.000 0.993 41 D CA 0.815 54.758 54.000 -0.095 0.000 0.828 41 D CB -0.791 39.931 40.800 -0.130 0.000 0.968 41 D HN 0.194 nan 8.370 nan 0.000 0.448 42 V N 0.835 120.700 119.914 -0.083 0.000 2.278 42 V HA -0.260 4.045 4.120 0.309 0.000 0.251 42 V C 2.448 178.514 176.094 -0.047 0.000 1.062 42 V CA 2.249 64.512 62.300 -0.061 0.000 1.038 42 V CB -1.041 30.744 31.823 -0.063 0.000 0.646 42 V HN 0.310 nan 8.190 nan 0.000 0.447 43 G N -0.814 107.957 108.800 -0.049 0.000 2.421 43 G HA2 -0.223 3.922 3.960 0.309 0.000 0.216 43 G HA3 -0.223 3.922 3.960 0.309 0.000 0.216 43 G C 1.745 176.625 174.900 -0.033 0.000 1.171 43 G CA 1.023 46.100 45.100 -0.039 0.000 0.775 43 G HN 0.649 nan 8.290 nan 0.000 0.543 44 A N 0.357 123.155 122.820 -0.036 0.000 1.969 44 A HA 0.125 4.630 4.320 0.309 0.000 0.218 44 A C 2.383 179.952 177.584 -0.025 0.000 1.169 44 A CA 1.141 53.161 52.037 -0.029 0.000 0.635 44 A CB -0.273 18.708 19.000 -0.031 0.000 0.810 44 A HN 0.399 nan 8.150 nan 0.000 0.445 45 I N -0.275 120.278 120.570 -0.029 0.000 2.163 45 I HA -0.220 4.135 4.170 0.309 0.000 0.240 45 I C 2.916 179.021 176.117 -0.019 0.000 1.081 45 I CA 1.055 62.341 61.300 -0.023 0.000 1.353 45 I CB -0.349 37.635 38.000 -0.027 0.000 1.054 45 I HN 0.302 nan 8.210 nan 0.000 0.407 46 A N 0.828 123.636 122.820 -0.021 0.000 2.024 46 A HA -0.137 4.368 4.320 0.309 0.000 0.220 46 A C 2.358 179.933 177.584 -0.015 0.000 1.164 46 A CA 1.894 53.921 52.037 -0.018 0.000 0.643 46 A CB -1.326 17.662 19.000 -0.019 0.000 0.806 46 A HN 0.507 nan 8.150 nan 0.000 0.451 47 G N -0.474 108.317 108.800 -0.016 0.000 2.464 47 G HA2 -0.126 4.019 3.960 0.309 0.000 0.217 47 G HA3 -0.126 4.019 3.960 0.309 0.000 0.217 47 G C 1.538 176.432 174.900 -0.009 0.000 1.138 47 G CA 1.085 46.177 45.100 -0.013 0.000 0.793 47 G HN 0.602 nan 8.290 nan 0.000 0.539 48 K N 0.897 121.291 120.400 -0.010 0.000 2.007 48 K HA 0.199 4.704 4.320 0.309 0.000 0.206 48 K C 2.646 179.244 176.600 -0.003 0.000 1.047 48 K CA 1.427 57.710 56.287 -0.006 0.000 0.937 48 K CB -0.450 32.045 32.500 -0.007 0.000 0.718 48 K HN 0.094 nan 8.250 nan 0.000 0.438 49 A N 0.970 123.787 122.820 -0.005 0.000 2.019 49 A HA -0.150 4.355 4.320 0.309 0.000 0.219 49 A C 1.726 179.308 177.584 -0.002 0.000 1.164 49 A CA 1.736 53.771 52.037 -0.003 0.000 0.644 49 A CB -0.604 18.393 19.000 -0.005 0.000 0.805 49 A HN 0.407 nan 8.150 nan 0.000 0.449 50 N N -0.200 118.497 118.700 -0.005 0.000 2.290 50 N HA -0.061 4.865 4.740 0.309 0.000 0.179 50 N C 1.619 177.130 175.510 0.002 0.000 1.016 50 N CA 1.288 54.335 53.050 -0.005 0.000 0.871 50 N CB -0.283 38.198 38.487 -0.010 0.000 0.987 50 N HN 0.665 nan 8.380 nan 0.000 0.431 51 E N 1.099 121.300 120.200 0.003 0.000 2.047 51 E HA -0.071 4.464 4.350 0.309 0.000 0.191 51 E C 1.979 178.588 176.600 0.015 0.000 0.987 51 E CA 1.055 57.460 56.400 0.008 0.000 0.799 51 E CB -0.099 29.605 29.700 0.005 0.000 0.752 51 E HN 0.280 nan 8.360 nan 0.000 0.449 52 A N 1.670 124.497 122.820 0.012 0.000 1.859 52 A HA -0.183 4.322 4.320 0.309 0.000 0.217 52 A C 2.533 180.132 177.584 0.026 0.000 1.198 52 A CA 2.061 54.107 52.037 0.015 0.000 0.629 52 A CB -1.544 17.462 19.000 0.010 0.000 0.830 52 A HN 0.372 nan 8.150 nan 0.000 0.446 53 G N -1.111 107.703 108.800 0.023 0.000 2.469 53 G HA2 -0.318 3.827 3.960 0.309 0.000 0.219 53 G HA3 -0.318 3.827 3.960 0.309 0.000 0.219 53 G C 1.628 176.565 174.900 0.061 0.000 1.150 53 G CA 1.356 46.475 45.100 0.033 0.000 0.763 53 G HN 0.659 nan 8.290 nan 0.000 0.561 54 Q N -0.025 119.804 119.800 0.050 0.000 1.993 54 Q HA -0.000 4.525 4.340 0.309 0.000 0.202 54 Q C 2.749 178.813 176.000 0.107 0.000 0.984 54 Q CA 2.022 57.872 55.803 0.078 0.000 0.837 54 Q CB -0.798 27.967 28.738 0.045 0.000 0.902 54 Q HN 0.339 nan 8.270 nan 0.000 0.423 55 G N 0.005 108.842 108.800 0.062 0.000 2.503 55 G HA2 -0.324 3.821 3.960 0.309 0.000 0.221 55 G HA3 -0.324 3.821 3.960 0.309 0.000 0.221 55 G C 1.416 176.341 174.900 0.042 0.000 1.131 55 G CA 1.100 46.225 45.100 0.043 0.000 0.756 55 G HN 0.530 nan 8.290 nan 0.000 0.572 56 A N -0.199 122.655 122.820 0.056 0.000 1.897 56 A HA 0.046 4.551 4.320 0.309 0.000 0.215 56 A C 2.211 179.838 177.584 0.073 0.000 1.181 56 A CA 1.637 53.705 52.037 0.051 0.000 0.620 56 A CB -0.632 18.400 19.000 0.052 0.000 0.821 56 A HN 0.497 nan 8.150 nan 0.000 0.443 57 Y N 1.271 121.568 120.300 -0.006 0.000 2.181 57 Y HA -0.204 4.532 4.550 0.309 0.000 0.288 57 Y C 1.673 177.569 175.900 -0.007 0.000 1.146 57 Y CA 1.975 60.072 58.100 -0.006 0.000 1.164 57 Y CB -0.224 38.233 38.460 -0.006 0.000 0.982 57 Y HN 0.333 nan 8.280 nan 0.000 0.515 58 D N 0.166 120.524 120.400 -0.070 0.000 2.144 58 D HA -0.122 4.703 4.640 0.309 0.000 0.200 58 D C 2.200 178.410 176.300 -0.150 0.000 0.978 58 D CA 1.463 55.375 54.000 -0.146 0.000 0.833 58 D CB -0.491 40.302 40.800 -0.012 0.000 0.961 58 D HN 0.479 nan 8.370 nan 0.000 0.470 59 A N 0.376 123.141 122.820 -0.091 0.000 2.066 59 A HA -0.129 4.376 4.320 0.309 0.000 0.218 59 A C 1.937 179.466 177.584 -0.093 0.000 1.157 59 A CA 0.869 52.862 52.037 -0.072 0.000 0.670 59 A CB -0.285 18.692 19.000 -0.037 0.000 0.804 59 A HN 0.217 nan 8.150 nan 0.000 0.453 60 Q N -0.960 118.762 119.800 -0.130 0.000 2.354 60 Q HA 0.058 4.583 4.340 0.309 0.000 0.203 60 Q C 1.780 177.673 176.000 -0.178 0.000 0.933 60 Q CA 0.861 56.587 55.803 -0.128 0.000 0.901 60 Q CB 0.008 28.684 28.738 -0.103 0.000 1.007 60 Q HN 0.451 nan 8.270 nan 0.000 0.495 61 V N 0.840 120.590 119.914 -0.272 0.000 2.535 61 V HA -0.169 4.136 4.120 0.309 0.000 0.246 61 V C 2.109 178.110 176.094 -0.155 0.000 1.045 61 V CA 1.406 63.546 62.300 -0.267 0.000 1.058 61 V CB -0.108 31.470 31.823 -0.407 0.000 0.689 61 V HN 0.137 nan 8.190 nan 0.000 0.461 62 K N 0.975 121.296 120.400 -0.133 0.000 2.063 62 K HA -0.172 4.333 4.320 0.309 0.000 0.208 62 K C 1.807 178.359 176.600 -0.079 0.000 1.048 62 K CA 1.925 58.159 56.287 -0.089 0.000 0.928 62 K CB -0.649 31.808 32.500 -0.072 0.000 0.713 62 K HN 0.591 nan 8.250 nan 0.000 0.442 63 N N 0.028 118.679 118.700 -0.081 0.000 2.043 63 N HA -0.166 4.759 4.740 0.309 0.000 0.193 63 N C 1.155 176.626 175.510 -0.064 0.000 1.037 63 N CA 1.423 54.433 53.050 -0.066 0.000 0.851 63 N CB -0.164 38.286 38.487 -0.060 0.000 1.027 63 N HN 0.222 nan 8.380 nan 0.000 0.422 64 D N 0.636 120.993 120.400 -0.071 0.000 2.117 64 D HA -0.164 4.662 4.640 0.309 0.000 0.197 64 D C 1.848 178.114 176.300 -0.057 0.000 0.987 64 D CA 1.168 55.133 54.000 -0.059 0.000 0.829 64 D CB -0.197 40.567 40.800 -0.060 0.000 0.961 64 D HN 0.566 nan 8.370 nan 0.000 0.460 65 E N 0.469 120.631 120.200 -0.064 0.000 2.216 65 E HA -0.091 4.445 4.350 0.309 0.000 0.192 65 E C 1.782 178.339 176.600 -0.071 0.000 0.988 65 E CA 0.628 56.992 56.400 -0.061 0.000 0.834 65 E CB -0.380 29.286 29.700 -0.056 0.000 0.772 65 E HN 0.239 nan 8.360 nan 0.000 0.479 66 Q N 0.469 120.224 119.800 -0.074 0.000 2.224 66 Q HA -0.121 4.404 4.340 0.309 0.000 0.203 66 Q C 1.185 177.129 176.000 -0.094 0.000 0.970 66 Q CA 1.249 57.000 55.803 -0.087 0.000 0.865 66 Q CB 0.015 28.709 28.738 -0.072 0.000 0.922 66 Q HN 0.319 nan 8.270 nan 0.000 0.445 67 D N 0.075 120.432 120.400 -0.072 0.000 2.144 67 D HA -0.108 4.717 4.640 0.309 0.000 0.200 67 D C 1.896 178.158 176.300 -0.063 0.000 0.978 67 D CA 0.863 54.827 54.000 -0.060 0.000 0.833 67 D CB 0.083 40.857 40.800 -0.044 0.000 0.961 67 D HN 0.054 nan 8.370 nan 0.000 0.470 68 V N 0.665 120.541 119.914 -0.063 0.000 2.594 68 V HA -0.161 4.145 4.120 0.309 0.000 0.253 68 V C 2.208 178.252 176.094 -0.082 0.000 1.069 68 V CA 1.592 63.858 62.300 -0.057 0.000 1.082 68 V CB -0.464 31.331 31.823 -0.047 0.000 0.680 68 V HN 0.228 nan 8.190 nan 0.000 0.469 69 E N -0.092 120.023 120.200 -0.141 0.000 2.276 69 E HA -0.006 4.530 4.350 0.309 0.000 0.193 69 E C 2.180 178.550 176.600 -0.383 0.000 0.983 69 E CA 0.157 56.400 56.400 -0.262 0.000 0.861 69 E CB 0.090 29.582 29.700 -0.346 0.000 0.817 69 E HN 0.557 nan 8.360 nan 0.000 0.485 70 L N 0.748 121.831 121.223 -0.233 0.000 2.046 70 L HA -0.159 4.366 4.340 0.309 0.000 0.208 70 L C 2.650 179.510 176.870 -0.017 0.000 1.077 70 L CA 1.294 56.063 54.840 -0.119 0.000 0.747 70 L CB -0.420 41.601 42.059 -0.064 0.000 0.896 70 L HN 0.228 nan 8.230 nan 0.000 0.432 71 A N -0.105 122.697 122.820 -0.031 0.000 1.877 71 A HA -0.312 4.193 4.320 0.309 0.000 0.216 71 A C 1.944 179.542 177.584 0.024 0.000 1.186 71 A CA 2.170 54.206 52.037 -0.002 0.000 0.620 71 A CB -0.767 18.226 19.000 -0.013 0.000 0.822 71 A HN 0.475 nan 8.150 nan 0.000 0.443 72 D N -1.350 119.063 120.400 0.021 0.000 2.149 72 D HA -0.197 4.628 4.640 0.309 0.000 0.198 72 D C 1.729 178.126 176.300 0.162 0.000 0.990 72 D CA 1.676 55.716 54.000 0.068 0.000 0.839 72 D CB -0.345 40.488 40.800 0.055 0.000 0.948 72 D HN 0.725 nan 8.370 nan 0.000 0.460 73 H N -1.022 118.043 119.070 -0.009 0.000 2.353 73 H HA -0.100 4.641 4.556 0.309 0.000 0.300 73 H C 1.892 177.214 175.328 -0.010 0.000 1.090 73 H CA 1.198 57.241 56.048 -0.009 0.000 1.327 73 H CB 0.171 29.928 29.762 -0.009 0.000 1.383 73 H HN 0.204 nan 8.280 nan 0.000 0.508 74 E N 1.137 121.408 120.200 0.119 0.000 2.077 74 E HA -0.153 4.382 4.350 0.309 0.000 0.193 74 E C 2.299 178.917 176.600 0.030 0.000 0.989 74 E CA 1.191 57.623 56.400 0.054 0.000 0.800 74 E CB -0.148 29.574 29.700 0.038 0.000 0.746 74 E HN 0.416 nan 8.360 nan 0.000 0.452 75 A N 0.690 123.530 122.820 0.034 0.000 1.883 75 A HA -0.199 4.306 4.320 0.309 0.000 0.217 75 A C 2.238 179.826 177.584 0.007 0.000 1.186 75 A CA 1.898 53.946 52.037 0.018 0.000 0.624 75 A CB -0.506 18.507 19.000 0.021 0.000 0.822 75 A HN 0.247 nan 8.150 nan 0.000 0.444 76 R N -0.452 120.053 120.500 0.009 0.000 2.119 76 R HA 0.068 4.593 4.340 0.309 0.000 0.222 76 R C 1.860 178.140 176.300 -0.033 0.000 1.088 76 R CA 1.153 57.244 56.100 -0.016 0.000 0.984 76 R CB -0.259 30.026 30.300 -0.024 0.000 0.884 76 R HN 0.499 nan 8.270 nan 0.000 0.447 77 I N 0.980 121.532 120.570 -0.030 0.000 2.439 77 I HA -0.175 4.180 4.170 0.309 0.000 0.251 77 I C 1.884 177.985 176.117 -0.027 0.000 1.139 77 I CA 1.281 62.559 61.300 -0.036 0.000 1.438 77 I CB -0.669 37.314 38.000 -0.029 0.000 1.085 77 I HN 0.108 nan 8.210 nan 0.000 0.427 78 K N 0.864 121.254 120.400 -0.017 0.000 2.009 78 K HA -0.253 4.253 4.320 0.309 0.000 0.210 78 K C 2.211 178.795 176.600 -0.026 0.000 1.049 78 K CA 1.686 57.963 56.287 -0.016 0.000 0.929 78 K CB -0.187 32.309 32.500 -0.008 0.000 0.714 78 K HN 0.065 nan 8.250 nan 0.000 0.440 79 Q N 0.812 120.595 119.800 -0.027 0.000 2.224 79 Q HA -0.042 4.484 4.340 0.309 0.000 0.203 79 Q C 1.658 177.625 176.000 -0.054 0.000 0.970 79 Q CA 1.289 57.070 55.803 -0.035 0.000 0.865 79 Q CB -0.015 28.706 28.738 -0.028 0.000 0.922 79 Q HN 0.320 nan 8.270 nan 0.000 0.445 80 L N -0.484 120.706 121.223 -0.054 0.000 2.131 80 L HA -0.053 4.472 4.340 0.309 0.000 0.206 80 L C 2.393 179.217 176.870 -0.075 0.000 1.087 80 L CA 1.039 55.837 54.840 -0.069 0.000 0.767 80 L CB -0.268 41.757 42.059 -0.057 0.000 0.917 80 L HN 0.177 nan 8.230 nan 0.000 0.441 81 R N 1.096 121.563 120.500 -0.055 0.000 2.075 81 R HA -0.108 4.417 4.340 0.309 0.000 0.232 81 R C 2.005 178.272 176.300 -0.055 0.000 1.126 81 R CA 1.636 57.708 56.100 -0.047 0.000 0.963 81 R CB -0.669 29.613 30.300 -0.031 0.000 0.858 81 R HN 0.224 nan 8.270 nan 0.000 0.435 82 I N 0.887 121.424 120.570 -0.056 0.000 2.208 82 I HA -0.268 4.088 4.170 0.309 0.000 0.245 82 I C 1.198 177.260 176.117 -0.092 0.000 1.097 82 I CA 1.819 63.085 61.300 -0.057 0.000 1.363 82 I CB -0.498 37.475 38.000 -0.045 0.000 1.051 82 I HN 0.250 nan 8.210 nan 0.000 0.413 83 D N 0.397 120.712 120.400 -0.142 0.000 2.123 83 D HA -0.105 4.720 4.640 0.309 0.000 0.200 83 D C 2.329 178.395 176.300 -0.391 0.000 0.976 83 D CA 0.861 54.691 54.000 -0.283 0.000 0.831 83 D CB -0.346 40.276 40.800 -0.297 0.000 0.974 83 D HN 0.081 nan 8.370 nan 0.000 0.469 84 V N 1.376 121.158 119.914 -0.220 0.000 2.255 84 V HA -0.255 4.051 4.120 0.309 0.000 0.247 84 V C 1.820 177.892 176.094 -0.037 0.000 1.051 84 V CA 1.865 64.095 62.300 -0.117 0.000 1.018 84 V CB -0.492 31.300 31.823 -0.052 0.000 0.641 84 V HN 0.063 nan 8.190 nan 0.000 0.445 85 D N -0.055 120.322 120.400 -0.039 0.000 2.137 85 D HA -0.239 4.586 4.640 0.309 0.000 0.189 85 D C 1.906 178.215 176.300 0.015 0.000 0.998 85 D CA 1.979 55.974 54.000 -0.009 0.000 0.839 85 D CB -0.564 40.226 40.800 -0.017 0.000 0.962 85 D HN 0.535 nan 8.370 nan 0.000 0.446 86 D N -0.722 119.676 120.400 -0.003 0.000 2.160 86 D HA -0.223 4.602 4.640 0.309 0.000 0.189 86 D C 1.903 178.285 176.300 0.136 0.000 1.003 86 D CA 1.689 55.714 54.000 0.040 0.000 0.846 86 D CB -0.234 40.575 40.800 0.015 0.000 0.949 86 D HN 0.448 nan 8.370 nan 0.000 0.446 87 H N -0.956 118.112 119.070 -0.004 0.000 2.289 87 H HA -0.199 4.543 4.556 0.309 0.000 0.294 87 H C 2.076 177.401 175.328 -0.003 0.000 1.095 87 H CA 1.345 57.390 56.048 -0.004 0.000 1.256 87 H CB -0.053 29.706 29.762 -0.005 0.000 1.359 87 H HN 0.221 nan 8.280 nan 0.000 0.487 88 E N 1.049 121.329 120.200 0.133 0.000 2.118 88 E HA -0.171 4.364 4.350 0.309 0.000 0.195 88 E C 2.365 178.990 176.600 0.042 0.000 0.992 88 E CA 1.758 58.197 56.400 0.065 0.000 0.804 88 E CB -0.151 29.575 29.700 0.044 0.000 0.741 88 E HN 0.444 nan 8.360 nan 0.000 0.458 89 S N -0.584 115.143 115.700 0.045 0.000 2.406 89 S HA -0.080 4.575 4.470 0.309 0.000 0.228 89 S C 2.079 176.693 174.600 0.024 0.000 1.020 89 S CA 0.827 59.044 58.200 0.029 0.000 0.965 89 S CB -0.217 62.999 63.200 0.028 0.000 0.798 89 S HN 0.230 nan 8.310 nan 0.000 0.488 90 R N 0.379 120.897 120.500 0.031 0.000 2.119 90 R HA 0.340 4.866 4.340 0.309 0.000 0.222 90 R C 2.157 178.452 176.300 -0.009 0.000 1.088 90 R CA 1.136 57.242 56.100 0.011 0.000 0.984 90 R CB -0.398 29.909 30.300 0.013 0.000 0.884 90 R HN 0.431 nan 8.270 nan 0.000 0.447 91 I N -0.018 120.546 120.570 -0.011 0.000 2.252 91 I HA -0.224 4.131 4.170 0.309 0.000 0.245 91 I C 1.906 178.016 176.117 -0.011 0.000 1.102 91 I CA 1.291 62.578 61.300 -0.022 0.000 1.385 91 I CB -0.224 37.764 38.000 -0.020 0.000 1.064 91 I HN 0.129 nan 8.210 nan 0.000 0.414 92 T N 0.695 115.248 114.554 -0.001 0.000 2.746 92 T HA -0.166 4.370 4.350 0.309 0.000 0.267 92 T C 2.064 176.763 174.700 -0.001 0.000 1.039 92 T CA 1.472 63.572 62.100 0.000 0.000 1.142 92 T CB -0.378 68.493 68.868 0.005 0.000 0.866 92 T HN 0.461 nan 8.240 nan 0.000 0.444 93 A N 1.780 124.600 122.820 -0.000 0.000 1.972 93 A HA -0.110 4.395 4.320 0.309 0.000 0.219 93 A C 2.099 179.680 177.584 -0.005 0.000 1.169 93 A CA 1.716 53.752 52.037 -0.001 0.000 0.635 93 A CB -0.714 18.287 19.000 0.001 0.000 0.810 93 A HN 0.591 nan 8.150 nan 0.000 0.446 94 N N -1.092 117.602 118.700 -0.010 0.000 2.250 94 N HA -0.055 4.871 4.740 0.309 0.000 0.181 94 N C 1.570 177.074 175.510 -0.011 0.000 1.017 94 N CA 1.523 54.565 53.050 -0.013 0.000 0.866 94 N CB -0.174 38.300 38.487 -0.022 0.000 0.985 94 N HN 0.363 nan 8.380 nan 0.000 0.429 95 T N 1.279 115.827 114.554 -0.010 0.000 2.821 95 T HA -0.114 4.421 4.350 0.309 0.000 0.267 95 T C 1.693 176.390 174.700 -0.006 0.000 1.046 95 T CA 1.186 63.281 62.100 -0.008 0.000 1.139 95 T CB -0.125 68.739 68.868 -0.007 0.000 0.871 95 T HN 0.433 nan 8.240 nan 0.000 0.454 96 K N 1.646 122.043 120.400 -0.005 0.000 2.211 96 K HA 0.218 4.723 4.320 0.309 0.000 0.203 96 K C 2.360 178.958 176.600 -0.004 0.000 1.050 96 K CA 1.083 57.368 56.287 -0.003 0.000 0.945 96 K CB -0.236 32.262 32.500 -0.002 0.000 0.732 96 K HN 0.249 nan 8.250 nan 0.000 0.451 97 A N 2.215 125.032 122.820 -0.005 0.000 1.898 97 A HA -0.024 4.481 4.320 0.309 0.000 0.214 97 A C 2.292 179.873 177.584 -0.005 0.000 1.183 97 A CA 1.119 53.153 52.037 -0.005 0.000 0.622 97 A CB -0.623 18.374 19.000 -0.006 0.000 0.824 97 A HN 0.473 nan 8.150 nan 0.000 0.444 98 I N -0.060 120.506 120.570 -0.007 0.000 2.151 98 I HA -0.254 4.101 4.170 0.309 0.000 0.243 98 I C 2.272 178.386 176.117 -0.005 0.000 1.080 98 I CA 2.818 64.114 61.300 -0.006 0.000 1.339 98 I CB -1.605 36.391 38.000 -0.008 0.000 1.039 98 I HN 0.313 nan 8.210 nan 0.000 0.409 99 T N -0.238 114.313 114.554 -0.005 0.000 2.674 99 T HA -0.030 4.505 4.350 0.309 0.000 0.265 99 T C 2.090 176.788 174.700 -0.003 0.000 1.039 99 T CA 1.312 63.409 62.100 -0.004 0.000 1.150 99 T CB -1.294 67.572 68.868 -0.003 0.000 0.864 99 T HN 0.533 nan 8.240 nan 0.000 0.427 100 A N 1.505 124.323 122.820 -0.003 0.000 1.940 100 A HA 0.093 4.599 4.320 0.309 0.000 0.219 100 A C 2.436 180.018 177.584 -0.003 0.000 1.176 100 A CA 1.424 53.459 52.037 -0.003 0.000 0.631 100 A CB -1.027 17.972 19.000 -0.003 0.000 0.814 100 A HN 0.520 nan 8.150 nan 0.000 0.446 101 L N -0.711 120.510 121.223 -0.003 0.000 2.141 101 L HA -0.160 4.365 4.340 0.309 0.000 0.209 101 L C 2.369 179.237 176.870 -0.003 0.000 1.094 101 L CA 1.125 55.962 54.840 -0.004 0.000 0.763 101 L CB -0.433 41.623 42.059 -0.004 0.000 0.908 101 L HN 0.373 nan 8.230 nan 0.000 0.437 102 N N -0.277 118.421 118.700 -0.004 0.000 2.104 102 N HA -0.186 4.740 4.740 0.309 0.000 0.190 102 N C 1.819 177.327 175.510 -0.003 0.000 1.024 102 N CA 1.782 54.830 53.050 -0.003 0.000 0.853 102 N CB -0.182 38.303 38.487 -0.003 0.000 1.008 102 N HN 0.309 nan 8.380 nan 0.000 0.424 103 V N -1.628 118.285 119.914 -0.003 0.000 2.515 103 V HA -0.057 4.248 4.120 0.309 0.000 0.250 103 V C 2.054 178.147 176.094 -0.002 0.000 1.058 103 V CA 1.290 63.589 62.300 -0.002 0.000 1.064 103 V CB -0.551 31.271 31.823 -0.002 0.000 0.675 103 V HN 0.146 nan 8.190 nan 0.000 0.461 104 R N 0.746 121.244 120.500 -0.002 0.000 2.090 104 R HA 0.004 4.530 4.340 0.309 0.000 0.228 104 R C 2.296 178.595 176.300 -0.002 0.000 1.110 104 R CA 1.582 57.681 56.100 -0.002 0.000 0.973 104 R CB -0.626 29.673 30.300 -0.002 0.000 0.869 104 R HN 0.569 nan 8.270 nan 0.000 0.440 105 V N 0.144 120.057 119.914 -0.003 0.000 2.427 105 V HA -0.192 4.113 4.120 0.309 0.000 0.248 105 V C 2.022 178.115 176.094 -0.002 0.000 1.051 105 V CA 2.039 64.337 62.300 -0.003 0.000 1.048 105 V CB -0.795 31.026 31.823 -0.003 0.000 0.666 105 V HN 0.312 nan 8.190 nan 0.000 0.456 106 T N 1.182 115.734 114.554 -0.002 0.000 2.643 106 T HA -0.214 4.321 4.350 0.309 0.000 0.264 106 T C 2.166 176.865 174.700 -0.002 0.000 1.045 106 T CA 2.555 64.654 62.100 -0.002 0.000 1.155 106 T CB -0.658 68.208 68.868 -0.002 0.000 0.863 106 T HN 0.777 nan 8.240 nan 0.000 0.420 107 T N 1.182 115.734 114.554 -0.002 0.000 2.803 107 T HA -0.012 4.524 4.350 0.309 0.000 0.269 107 T C 2.064 176.763 174.700 -0.002 0.000 1.052 107 T CA 1.214 63.313 62.100 -0.002 0.000 1.136 107 T CB -0.541 68.326 68.868 -0.002 0.000 0.864 107 T HN 0.333 nan 8.240 nan 0.000 0.467 108 A N 0.669 123.488 122.820 -0.002 0.000 2.235 108 A HA 0.209 4.714 4.320 0.309 0.000 0.208 108 A C 2.105 179.688 177.584 -0.002 0.000 1.172 108 A CA 0.736 52.772 52.037 -0.002 0.000 0.786 108 A CB -0.432 18.567 19.000 -0.002 0.000 0.804 108 A HN 0.672 nan 8.150 nan 0.000 0.479 109 E N -0.803 119.396 120.200 -0.002 0.000 2.166 109 E HA 0.018 4.554 4.350 0.309 0.000 0.192 109 E C 2.111 178.710 176.600 -0.002 0.000 0.967 109 E CA 0.502 56.900 56.400 -0.002 0.000 0.840 109 E CB -0.131 29.567 29.700 -0.002 0.000 0.795 109 E HN 0.556 nan 8.360 nan 0.000 0.470 110 G N 1.023 109.822 108.800 -0.002 0.000 2.422 110 G HA2 -0.256 3.889 3.960 0.309 0.000 0.218 110 G HA3 -0.256 3.889 3.960 0.309 0.000 0.218 110 G C 1.292 176.191 174.900 -0.002 0.000 1.140 110 G CA 0.506 45.605 45.100 -0.002 0.000 0.775 110 G HN 0.168 nan 8.290 nan 0.000 0.545 111 E N -0.184 120.015 120.200 -0.002 0.000 2.107 111 E HA 0.038 4.573 4.350 0.309 0.000 0.191 111 E C 2.435 179.034 176.600 -0.002 0.000 0.982 111 E CA 0.256 56.655 56.400 -0.002 0.000 0.809 111 E CB -0.049 29.650 29.700 -0.002 0.000 0.756 111 E HN 0.447 nan 8.360 nan 0.000 0.459 112 I N 1.155 121.724 120.570 -0.002 0.000 2.394 112 I HA -0.225 4.131 4.170 0.309 0.000 0.251 112 I C 2.472 178.588 176.117 -0.002 0.000 1.136 112 I CA 0.609 61.908 61.300 -0.002 0.000 1.425 112 I CB -0.184 37.815 38.000 -0.002 0.000 1.079 112 I HN 0.071 nan 8.210 nan 0.000 0.425 113 A N 0.443 123.261 122.820 -0.002 0.000 1.858 113 A HA -0.252 4.253 4.320 0.309 0.000 0.216 113 A C 2.463 180.046 177.584 -0.002 0.000 1.190 113 A CA 2.254 54.290 52.037 -0.002 0.000 0.617 113 A CB -0.920 18.079 19.000 -0.002 0.000 0.827 113 A HN 0.463 nan 8.150 nan 0.000 0.443 114 S N -1.232 114.467 115.700 -0.002 0.000 2.515 114 S HA 0.007 4.663 4.470 0.309 0.000 0.231 114 S C 1.679 176.278 174.600 -0.002 0.000 0.987 114 S CA 1.012 59.211 58.200 -0.002 0.000 0.936 114 S CB -0.373 62.825 63.200 -0.002 0.000 0.766 114 S HN 0.192 nan 8.310 nan 0.000 0.528 115 L N 1.735 122.957 121.223 -0.002 0.000 2.023 115 L HA 0.098 4.624 4.340 0.309 0.000 0.205 115 L C 2.902 179.771 176.870 -0.002 0.000 1.073 115 L CA 1.847 56.686 54.840 -0.002 0.000 0.745 115 L CB -1.204 40.854 42.059 -0.002 0.000 0.900 115 L HN 0.368 nan 8.230 nan 0.000 0.435 116 Q N -1.163 118.635 119.800 -0.002 0.000 2.135 116 Q HA -0.207 4.319 4.340 0.309 0.000 0.204 116 Q C 1.997 177.996 176.000 -0.002 0.000 0.981 116 Q CA 2.209 58.011 55.803 -0.002 0.000 0.856 116 Q CB -0.254 28.483 28.738 -0.002 0.000 0.902 116 Q HN 0.695 nan 8.270 nan 0.000 0.425 117 T N -2.370 112.183 114.554 -0.002 0.000 2.951 117 T HA -0.056 4.479 4.350 0.309 0.000 0.268 117 T C 1.255 175.954 174.700 -0.002 0.000 1.073 117 T CA 1.384 63.483 62.100 -0.002 0.000 1.134 117 T CB -0.196 68.671 68.868 -0.002 0.000 0.884 117 T HN 0.270 nan 8.240 nan 0.000 0.479 118 N N 0.637 119.336 118.700 -0.002 0.000 2.368 118 N HA 0.097 5.022 4.740 0.309 0.000 0.176 118 N C 1.724 177.233 175.510 -0.003 0.000 1.021 118 N CA 0.455 53.504 53.050 -0.002 0.000 0.888 118 N CB 0.048 38.533 38.487 -0.002 0.000 0.995 118 N HN 0.146 nan 8.380 nan 0.000 0.437 119 V N 0.302 120.214 119.914 -0.003 0.000 2.407 119 V HA -0.213 4.092 4.120 0.309 0.000 0.248 119 V C 2.300 178.392 176.094 -0.003 0.000 1.055 119 V CA 1.468 63.767 62.300 -0.003 0.000 1.049 119 V CB -0.627 31.194 31.823 -0.003 0.000 0.662 119 V HN 0.259 nan 8.190 nan 0.000 0.455 120 S N -0.117 115.582 115.700 -0.002 0.000 2.359 120 S HA -0.234 4.421 4.470 0.309 0.000 0.224 120 S C 2.183 176.782 174.600 -0.003 0.000 1.035 120 S CA 1.739 59.938 58.200 -0.002 0.000 1.018 120 S CB -0.418 62.781 63.200 -0.002 0.000 0.876 120 S HN 0.660 nan 8.310 nan 0.000 0.448 121 A N 0.832 123.650 122.820 -0.003 0.000 1.930 121 A HA 0.015 4.520 4.320 0.309 0.000 0.217 121 A C 1.979 179.561 177.584 -0.003 0.000 1.175 121 A CA 1.091 53.127 52.037 -0.003 0.000 0.627 121 A CB -0.611 18.387 19.000 -0.002 0.000 0.815 121 A HN 0.468 nan 8.150 nan 0.000 0.443 122 L N 0.117 121.338 121.223 -0.003 0.000 2.131 122 L HA -0.158 4.367 4.340 0.309 0.000 0.210 122 L C 1.719 178.587 176.870 -0.004 0.000 1.092 122 L CA 2.084 56.922 54.840 -0.004 0.000 0.759 122 L CB -1.154 40.903 42.059 -0.004 0.000 0.903 122 L HN 0.405 nan 8.230 nan 0.000 0.435 123 D N -1.368 119.030 120.400 -0.004 0.000 2.091 123 D HA -0.099 4.726 4.640 0.309 0.000 0.199 123 D C 2.127 178.425 176.300 -0.004 0.000 0.980 123 D CA 1.369 55.367 54.000 -0.004 0.000 0.831 123 D CB -0.309 40.489 40.800 -0.003 0.000 0.987 123 D HN 0.331 nan 8.370 nan 0.000 0.460 124 G N 0.407 109.205 108.800 -0.003 0.000 2.484 124 G HA2 -0.247 3.898 3.960 0.309 0.000 0.218 124 G HA3 -0.247 3.898 3.960 0.309 0.000 0.218 124 G C 1.490 176.388 174.900 -0.004 0.000 1.130 124 G CA 0.714 45.812 45.100 -0.003 0.000 0.784 124 G HN 0.288 nan 8.290 nan 0.000 0.543 125 R N -0.232 120.265 120.500 -0.004 0.000 2.119 125 R HA 0.132 4.658 4.340 0.309 0.000 0.222 125 R C 1.867 178.163 176.300 -0.005 0.000 1.088 125 R CA 1.029 57.126 56.100 -0.004 0.000 0.984 125 R CB -0.550 29.747 30.300 -0.004 0.000 0.884 125 R HN 0.144 nan 8.270 nan 0.000 0.447 126 V N 1.382 121.293 119.914 -0.006 0.000 3.041 126 V HA -0.102 4.203 4.120 0.309 0.000 0.260 126 V C 1.825 177.915 176.094 -0.007 0.000 1.105 126 V CA 1.838 64.134 62.300 -0.007 0.000 1.125 126 V CB -0.006 31.813 31.823 -0.006 0.000 0.730 126 V HN 0.448 nan 8.190 nan 0.000 0.479 127 T N 0.218 114.768 114.554 -0.006 0.000 2.732 127 T HA -0.171 4.365 4.350 0.309 0.000 0.261 127 T C 2.114 176.811 174.700 -0.006 0.000 1.040 127 T CA 2.127 64.224 62.100 -0.005 0.000 1.145 127 T CB -0.389 68.476 68.868 -0.004 0.000 0.866 127 T HN 0.693 nan 8.240 nan 0.000 0.427 128 T N 0.776 115.327 114.554 -0.005 0.000 3.007 128 T HA 0.141 4.676 4.350 0.309 0.000 0.270 128 T C 2.060 176.756 174.700 -0.007 0.000 1.107 128 T CA 1.094 63.191 62.100 -0.005 0.000 1.118 128 T CB -0.377 68.488 68.868 -0.004 0.000 0.889 128 T HN 0.290 nan 8.240 nan 0.000 0.506 129 A N 1.636 124.451 122.820 -0.008 0.000 1.841 129 A HA -0.012 4.493 4.320 0.309 0.000 0.214 129 A C 2.290 179.866 177.584 -0.014 0.000 1.195 129 A CA 1.634 53.664 52.037 -0.011 0.000 0.611 129 A CB -0.843 18.150 19.000 -0.011 0.000 0.835 129 A HN 0.623 nan 8.150 nan 0.000 0.443 130 E N 0.052 120.244 120.200 -0.012 0.000 2.038 130 E HA -0.211 4.324 4.350 0.309 0.000 0.195 130 E C 1.925 178.518 176.600 -0.012 0.000 1.000 130 E CA 1.597 57.989 56.400 -0.013 0.000 0.803 130 E CB -0.295 29.399 29.700 -0.010 0.000 0.750 130 E HN 0.754 nan 8.360 nan 0.000 0.448 131 N N 0.469 119.163 118.700 -0.009 0.000 2.061 131 N HA -0.182 4.743 4.740 0.309 0.000 0.193 131 N C 1.643 177.149 175.510 -0.007 0.000 1.030 131 N CA 1.145 54.191 53.050 -0.006 0.000 0.856 131 N CB -0.122 38.363 38.487 -0.004 0.000 1.023 131 N HN 0.092 nan 8.380 nan 0.000 0.424 132 N N 1.103 119.797 118.700 -0.009 0.000 2.142 132 N HA -0.015 4.910 4.740 0.309 0.000 0.186 132 N C 1.749 177.248 175.510 -0.018 0.000 1.023 132 N CA 0.720 53.764 53.050 -0.010 0.000 0.852 132 N CB -0.245 38.236 38.487 -0.010 0.000 0.998 132 N HN 0.289 nan 8.380 nan 0.000 0.424 133 I N 0.228 120.783 120.570 -0.025 0.000 2.264 133 I HA -0.243 4.112 4.170 0.309 0.000 0.248 133 I C 2.384 178.478 176.117 -0.039 0.000 1.111 133 I CA 0.963 62.240 61.300 -0.040 0.000 1.382 133 I CB -0.400 37.576 38.000 -0.041 0.000 1.060 133 I HN 0.129 nan 8.210 nan 0.000 0.418 134 S N 1.070 116.756 115.700 -0.022 0.000 2.382 134 S HA -0.153 4.502 4.470 0.309 0.000 0.228 134 S C 2.215 176.813 174.600 -0.003 0.000 1.027 134 S CA 1.271 59.463 58.200 -0.013 0.000 0.991 134 S CB -0.157 63.039 63.200 -0.006 0.000 0.823 134 S HN 0.449 nan 8.310 nan 0.000 0.469 135 A N 1.399 124.218 122.820 -0.002 0.000 1.873 135 A HA 0.111 4.617 4.320 0.309 0.000 0.215 135 A C 2.123 179.719 177.584 0.020 0.000 1.186 135 A CA 1.440 53.483 52.037 0.010 0.000 0.616 135 A CB -0.899 18.106 19.000 0.008 0.000 0.823 135 A HN 0.514 nan 8.150 nan 0.000 0.442 136 L N -0.034 121.188 121.223 -0.002 0.000 2.013 136 L HA -0.241 4.284 4.340 0.309 0.000 0.212 136 L C 2.597 179.462 176.870 -0.009 0.000 1.073 136 L CA 2.139 56.971 54.840 -0.014 0.000 0.753 136 L CB -0.942 41.073 42.059 -0.072 0.000 0.890 136 L HN 0.487 nan 8.230 nan 0.000 0.432 137 Q N -1.611 118.166 119.800 -0.039 0.000 2.436 137 Q HA 0.000 4.525 4.340 0.309 0.000 0.209 137 Q C 2.142 178.211 176.000 0.114 0.000 0.965 137 Q CA 0.836 56.631 55.803 -0.014 0.000 0.910 137 Q CB -0.114 28.599 28.738 -0.043 0.000 0.980 137 Q HN 0.561 nan 8.270 nan 0.000 0.491 138 A N 1.882 124.758 122.820 0.093 0.000 1.935 138 A HA -0.063 4.442 4.320 0.309 0.000 0.214 138 A C 0.562 178.210 177.584 0.108 0.000 1.178 138 A CA 0.959 53.048 52.037 0.087 0.000 0.640 138 A CB 0.380 19.410 19.000 0.050 0.000 0.825 138 A HN 0.380 nan 8.150 nan 0.000 0.447 139 D N -1.408 119.075 120.400 0.138 0.000 2.517 139 D HA 0.224 5.049 4.640 0.309 0.000 0.263 139 D C -0.433 175.969 176.300 0.170 0.000 1.233 139 D CA -0.497 53.569 54.000 0.110 0.000 0.849 139 D CB -0.480 40.356 40.800 0.059 0.000 1.261 139 D HN 0.504 nan 8.370 nan 0.000 0.516 140 Y N -0.994 119.308 120.300 0.004 0.000 2.500 140 Y HA 0.468 5.204 4.550 0.310 0.000 0.246 140 Y C 0.162 176.065 175.900 0.005 0.000 1.146 140 Y CA -1.202 56.900 58.100 0.004 0.000 1.230 140 Y CB 0.189 38.651 38.460 0.003 0.000 1.214 140 Y HN -0.028 nan 8.280 nan 0.000 0.526 141 V N 1.867 121.538 119.914 -0.405 0.000 3.625 141 V HA -0.226 4.079 4.120 0.309 0.000 0.501 141 V C 0.234 175.942 176.094 -0.643 0.000 0.682 141 V CA 0.911 62.977 62.300 -0.390 0.000 2.035 141 V CB -1.548 30.180 31.823 -0.158 0.000 2.457 141 V HN 0.844 nan 8.190 nan 0.000 0.508 142 S N 4.033 119.344 115.700 -0.648 0.000 2.638 142 S HA 0.710 5.365 4.470 0.309 0.000 0.298 142 S C 0.312 174.816 174.600 -0.161 0.000 1.111 142 S CA -0.374 57.535 58.200 -0.486 0.000 1.027 142 S CB 2.227 65.170 63.200 -0.428 0.000 1.064 142 S HN 0.675 nan 8.310 nan 0.000 0.525 143 K N 0.480 120.852 120.400 -0.046 0.000 2.374 143 K HA 0.166 4.671 4.320 0.309 0.000 0.196 143 K C 1.319 177.918 176.600 -0.002 0.000 1.023 143 K CA 0.831 57.110 56.287 -0.013 0.000 1.103 143 K CB 0.157 32.667 32.500 0.017 0.000 0.848 143 K HN 0.832 nan 8.250 nan 0.000 0.528 144 T N -3.583 110.972 114.554 0.002 0.000 2.964 144 T HA 0.309 4.844 4.350 0.309 0.000 0.249 144 T C 0.811 175.510 174.700 -0.001 0.000 1.000 144 T CA -0.162 61.944 62.100 0.010 0.000 0.992 144 T CB 0.113 68.999 68.868 0.030 0.000 1.087 144 T HN -0.000 nan 8.240 nan 0.000 0.489 145 A N 2.519 125.329 122.820 -0.017 0.000 2.591 145 A HA 0.324 4.829 4.320 0.309 0.000 0.244 145 A C 1.621 179.192 177.584 -0.021 0.000 1.031 145 A CA 0.717 52.739 52.037 -0.025 0.000 0.767 145 A CB -0.223 18.741 19.000 -0.060 0.000 0.942 145 A HN 0.620 nan 8.150 nan 0.000 0.514 146 T N 0.428 114.974 114.554 -0.013 0.000 3.009 146 T HA 0.086 4.621 4.350 0.309 0.000 0.258 146 T C 0.912 175.603 174.700 -0.014 0.000 1.063 146 T CA 1.008 63.102 62.100 -0.010 0.000 1.139 146 T CB -0.560 68.305 68.868 -0.005 0.000 0.890 146 T HN 0.811 nan 8.240 nan 0.000 0.471 147 T N 1.971 116.515 114.554 -0.016 0.000 2.874 147 T HA 0.538 5.073 4.350 0.309 0.000 0.281 147 T C -0.024 174.661 174.700 -0.025 0.000 0.994 147 T CA -0.844 61.245 62.100 -0.017 0.000 1.015 147 T CB 1.243 70.103 68.868 -0.014 0.000 1.028 147 T HN 0.133 nan 8.240 nan 0.000 0.523 148 S N 0.944 116.630 115.700 -0.023 0.000 2.548 148 S HA 0.195 4.850 4.470 0.309 0.000 0.277 148 S C 0.577 175.158 174.600 -0.031 0.000 1.315 148 S CA -0.706 57.477 58.200 -0.028 0.000 1.050 148 S CB 1.052 64.237 63.200 -0.024 0.000 0.918 148 S HN 0.800 nan 8.310 nan 0.000 0.497 149 Q N 1.194 120.971 119.800 -0.039 0.000 2.139 149 Q HA 0.143 4.668 4.340 0.309 0.000 0.219 149 Q C 0.383 176.359 176.000 -0.040 0.000 0.805 149 Q CA -0.234 55.541 55.803 -0.048 0.000 1.024 149 Q CB 0.582 29.276 28.738 -0.074 0.000 1.163 149 Q HN 0.931 nan 8.270 nan 0.000 0.485 150 S N 0.245 115.927 115.700 -0.030 0.000 2.607 150 S HA -0.151 4.504 4.470 0.309 0.000 0.292 150 S C 0.026 174.614 174.600 -0.021 0.000 1.323 150 S CA 0.459 58.644 58.200 -0.025 0.000 1.046 150 S CB 0.098 63.287 63.200 -0.019 0.000 0.720 150 S HN 0.353 nan 8.310 nan 0.000 0.448 151 L N -1.555 119.658 121.223 -0.016 0.000 2.424 151 L HA 0.870 5.395 4.340 0.309 0.000 0.258 151 L C 0.100 176.966 176.870 -0.006 0.000 0.995 151 L CA -0.843 53.992 54.840 -0.009 0.000 0.821 151 L CB 1.890 43.946 42.059 -0.006 0.000 1.383 151 L HN 0.746 nan 8.230 nan 0.000 0.410 152 A N 0.785 123.604 122.820 -0.002 0.000 2.684 152 A HA 0.564 5.069 4.320 0.309 0.000 0.288 152 A C 0.500 178.085 177.584 0.002 0.000 1.337 152 A CA 0.252 52.288 52.037 -0.001 0.000 0.946 152 A CB -0.704 18.296 19.000 -0.000 0.000 1.093 152 A HN 0.789 nan 8.150 nan 0.000 0.543 153 S N -0.427 115.275 115.700 0.003 0.000 2.638 153 S HA 0.832 5.487 4.470 0.309 0.000 0.302 153 S C -3.075 171.529 174.600 0.008 0.000 1.096 153 S CA -1.271 56.934 58.200 0.007 0.000 0.953 153 S CB 0.962 64.169 63.200 0.011 0.000 1.107 153 S HN 0.073 nan 8.310 nan 0.000 0.503 154 P HA 0.410 nan 4.420 nan 0.000 0.274 154 P C -1.327 175.992 177.300 0.033 0.000 1.237 154 P CA -0.754 62.356 63.100 0.017 0.000 0.793 154 P CB 0.382 32.092 31.700 0.017 0.000 0.977 155 L N 2.484 123.739 121.223 0.054 0.000 2.381 155 L HA 0.454 4.979 4.340 0.309 0.000 0.274 155 L C -0.931 176.035 176.870 0.159 0.000 0.988 155 L CA -0.651 54.248 54.840 0.099 0.000 0.824 155 L CB 1.779 43.913 42.059 0.126 0.000 1.263 155 L HN 0.426 nan 8.230 nan 0.000 0.410 156 N N 3.455 122.223 118.700 0.113 0.000 2.372 156 N HA 0.533 5.458 4.740 0.309 0.000 0.285 156 N C -0.828 174.678 175.510 -0.006 0.000 1.008 156 N CA -0.331 52.774 53.050 0.092 0.000 0.880 156 N CB 2.100 40.613 38.487 0.044 0.000 1.239 156 N HN 0.337 nan 8.380 nan 0.000 0.484 157 V N 1.789 121.609 119.914 -0.157 0.000 4.263 157 V HA 0.464 4.769 4.120 0.309 0.000 0.280 157 V C 0.983 176.946 176.094 -0.218 0.000 1.327 157 V CA -0.206 61.896 62.300 -0.329 0.000 0.863 157 V CB 1.353 32.630 31.823 -0.911 0.000 1.289 157 V HN 0.822 nan 8.190 nan 0.000 0.450 158 T N -0.587 113.831 114.554 -0.226 0.000 3.480 158 T HA 0.021 4.556 4.350 0.309 0.000 0.229 158 T C 1.599 176.235 174.700 -0.107 0.000 0.944 158 T CA 1.189 63.211 62.100 -0.131 0.000 1.388 158 T CB -0.177 68.640 68.868 -0.085 0.000 1.180 158 T HN 0.690 nan 8.240 nan 0.000 0.414 159 T N 2.137 116.625 114.554 -0.110 0.000 2.852 159 T HA 0.219 4.754 4.350 0.309 0.000 0.256 159 T C 0.613 175.270 174.700 -0.073 0.000 1.038 159 T CA 0.734 62.792 62.100 -0.071 0.000 1.141 159 T CB -0.061 68.776 68.868 -0.052 0.000 0.869 159 T HN 0.567 nan 8.240 nan 0.000 0.439 160 S N -0.675 114.946 115.700 -0.132 0.000 2.683 160 S HA 0.440 5.096 4.470 0.309 0.000 0.278 160 S C -2.002 172.505 174.600 -0.155 0.000 1.059 160 S CA -1.282 56.871 58.200 -0.079 0.000 0.847 160 S CB 0.340 63.537 63.200 -0.004 0.000 1.078 160 S HN 0.226 nan 8.310 nan 0.000 0.456 161 Y N 1.272 121.562 120.300 -0.016 0.000 2.334 161 Y HA 0.743 5.474 4.550 0.301 0.000 0.328 161 Y C 0.921 176.809 175.900 -0.018 0.000 1.130 161 Y CA -0.150 57.938 58.100 -0.019 0.000 1.163 161 Y CB 2.042 40.487 38.460 -0.026 0.000 1.207 161 Y HN 0.926 nan 8.280 nan 0.000 0.471 162 S N 1.204 116.983 115.700 0.132 0.000 2.704 162 S HA 0.760 5.415 4.470 0.309 0.000 0.296 162 S C -1.149 173.484 174.600 0.055 0.000 1.138 162 S CA -0.993 57.250 58.200 0.072 0.000 0.875 162 S CB 2.033 65.256 63.200 0.037 0.000 1.151 162 S HN 0.608 nan 8.310 nan 0.000 0.500 163 V N -0.821 119.111 119.914 0.030 0.000 2.612 163 V HA 0.741 5.046 4.120 0.309 0.000 0.301 163 V C 0.298 176.398 176.094 0.010 0.000 1.059 163 V CA 0.473 62.783 62.300 0.016 0.000 0.886 163 V CB 0.413 32.239 31.823 0.005 0.000 1.007 163 V HN 1.935 nan 8.190 nan 0.000 0.426 164 G N 3.921 112.726 108.800 0.008 0.000 2.273 164 G HA2 0.108 4.254 3.960 0.309 0.000 0.280 164 G HA3 0.108 4.254 3.960 0.309 0.000 0.280 164 G C 1.641 176.545 174.900 0.006 0.000 1.047 164 G CA 1.099 46.202 45.100 0.005 0.000 0.869 164 G HN 2.797 nan 8.290 nan 0.000 0.502 165 G N -1.371 107.434 108.800 0.008 0.000 2.284 165 G HA2 -0.322 3.823 3.960 0.309 0.000 0.261 165 G HA3 -0.322 3.823 3.960 0.309 0.000 0.261 165 G C 0.502 175.407 174.900 0.009 0.000 0.997 165 G CA 1.381 46.485 45.100 0.007 0.000 0.621 165 G HN 1.063 nan 8.290 nan 0.000 0.534 166 K N 0.918 121.324 120.400 0.010 0.000 2.172 166 K HA 0.484 4.989 4.320 0.309 0.000 0.276 166 K C 0.497 177.107 176.600 0.016 0.000 1.013 166 K CA -0.579 55.715 56.287 0.011 0.000 0.913 166 K CB 1.214 33.719 32.500 0.009 0.000 1.055 166 K HN 0.281 nan 8.250 nan 0.000 0.461 167 K N 1.770 122.180 120.400 0.018 0.000 2.154 167 K HA 0.150 4.655 4.320 0.309 0.000 0.264 167 K C 0.322 176.937 176.600 0.026 0.000 1.008 167 K CA -0.284 56.019 56.287 0.026 0.000 0.937 167 K CB 0.890 33.404 32.500 0.024 0.000 1.002 167 K HN 0.451 nan 8.250 nan 0.000 0.469 168 V N -0.341 119.594 119.914 0.035 0.000 3.380 168 V HA 0.274 4.579 4.120 0.309 0.000 0.277 168 V C -0.486 175.620 176.094 0.020 0.000 1.590 168 V CA -0.436 61.876 62.300 0.019 0.000 1.019 168 V CB 0.912 32.737 31.823 0.003 0.000 0.828 168 V HN 0.339 nan 8.190 nan 0.000 0.427 169 V N 1.341 121.288 119.914 0.054 0.000 2.612 169 V HA 0.891 5.197 4.120 0.309 0.000 0.301 169 V C 0.506 176.659 176.094 0.099 0.000 1.059 169 V CA 0.373 62.713 62.300 0.066 0.000 0.886 169 V CB 1.246 33.107 31.823 0.064 0.000 1.007 169 V HN 0.503 nan 8.190 nan 0.000 0.426 170 G N 2.442 111.281 108.800 0.065 0.000 2.938 170 G HA2 0.806 4.951 3.960 0.309 0.000 0.258 170 G HA3 0.806 4.951 3.960 0.309 0.000 0.258 170 G C 0.021 174.954 174.900 0.056 0.000 1.356 170 G CA -0.179 44.954 45.100 0.055 0.000 1.052 170 G HN 1.062 nan 8.290 nan 0.000 0.550 171 A N -0.601 122.244 122.820 0.042 0.000 2.429 171 A HA 0.464 4.970 4.320 0.309 0.000 0.242 171 A C 1.056 178.664 177.584 0.040 0.000 1.088 171 A CA -0.068 51.993 52.037 0.040 0.000 0.784 171 A CB 0.038 19.056 19.000 0.030 0.000 1.038 171 A HN 0.802 nan 8.150 nan 0.000 0.501 172 R N -0.019 120.503 120.500 0.037 0.000 2.734 172 R HA 0.078 4.603 4.340 0.309 0.000 0.266 172 R C -0.730 175.601 176.300 0.052 0.000 1.044 172 R CA -0.074 56.044 56.100 0.030 0.000 1.128 172 R CB 0.271 30.585 30.300 0.022 0.000 1.010 172 R HN 0.655 nan 8.270 nan 0.000 0.461 173 Q N 2.616 122.448 119.800 0.053 0.000 2.377 173 Q HA 0.132 4.657 4.340 0.309 0.000 0.249 173 Q C -0.161 175.978 176.000 0.232 0.000 1.005 173 Q CA -0.043 55.845 55.803 0.142 0.000 0.912 173 Q CB 1.556 30.396 28.738 0.171 0.000 1.223 173 Q HN 0.788 nan 8.270 nan 0.000 0.459 174 T N -2.050 112.646 114.554 0.237 0.000 2.880 174 T HA 0.663 5.198 4.350 0.309 0.000 0.279 174 T C 0.960 175.839 174.700 0.298 0.000 0.990 174 T CA 0.160 62.413 62.100 0.255 0.000 0.938 174 T CB 1.419 70.365 68.868 0.130 0.000 1.206 174 T HN 0.715 nan 8.240 nan 0.000 0.573 175 G N -1.014 107.894 108.800 0.179 0.000 2.175 175 G HA2 -0.186 3.959 3.960 0.309 0.000 0.244 175 G HA3 -0.186 3.959 3.960 0.309 0.000 0.244 175 G C -0.241 174.649 174.900 -0.016 0.000 0.982 175 G CA -0.139 44.982 45.100 0.035 0.000 0.641 175 G HN 0.745 nan 8.290 nan 0.000 0.527 176 W N 0.616 121.918 121.300 0.004 0.000 2.313 176 W HA 0.649 5.315 4.660 0.011 0.000 0.328 176 W C 0.453 176.973 176.519 0.001 0.000 1.197 176 W CA -0.076 57.270 57.345 0.002 0.000 1.235 176 W CB 1.331 30.793 29.460 0.003 0.000 1.158 176 W HN -0.022 nan 8.180 nan 0.000 0.578 177 T N 3.315 117.995 114.554 0.211 0.000 2.874 177 T HA 0.500 5.035 4.350 0.309 0.000 0.321 177 T C 0.197 175.008 174.700 0.185 0.000 1.075 177 T CA -0.564 61.621 62.100 0.142 0.000 0.966 177 T CB 0.141 69.044 68.868 0.059 0.000 1.001 177 T HN 0.561 nan 8.240 nan 0.000 0.476 178 A N 3.195 126.110 122.820 0.158 0.000 2.587 178 A HA 0.500 5.005 4.320 0.309 0.000 0.233 178 A C 0.928 178.569 177.584 0.095 0.000 1.049 178 A CA -0.239 51.871 52.037 0.121 0.000 0.754 178 A CB -0.098 18.939 19.000 0.060 0.000 0.977 178 A HN 1.005 nan 8.150 nan 0.000 0.509 179 A N 2.561 125.435 122.820 0.090 0.000 2.425 179 A HA 0.549 5.054 4.320 0.309 0.000 0.249 179 A C 0.928 178.533 177.584 0.035 0.000 1.084 179 A CA 0.460 52.535 52.037 0.063 0.000 0.781 179 A CB -0.223 18.815 19.000 0.063 0.000 1.019 179 A HN 1.734 nan 8.150 nan 0.000 0.490 180 T N -0.184 114.386 114.554 0.027 0.000 2.912 180 T HA 0.812 5.348 4.350 0.309 0.000 0.280 180 T C 0.426 175.133 174.700 0.012 0.000 0.989 180 T CA 0.265 62.375 62.100 0.016 0.000 0.995 180 T CB 1.363 70.239 68.868 0.015 0.000 1.077 180 T HN 2.606 nan 8.240 nan 0.000 0.531 181 G N 0.453 109.257 108.800 0.006 0.000 2.384 181 G HA2 0.266 4.411 3.960 0.309 0.000 0.668 181 G HA3 0.266 4.411 3.960 0.309 0.000 0.668 181 G C -0.535 174.365 174.900 -0.001 0.000 1.280 181 G CA -0.456 44.647 45.100 0.005 0.000 0.992 181 G HN 1.079 nan 8.290 nan 0.000 0.512 182 T N 0.304 114.858 114.554 -0.000 0.000 2.909 182 T HA 0.741 5.276 4.350 0.309 0.000 0.286 182 T C 0.726 175.419 174.700 -0.011 0.000 1.002 182 T CA 0.492 62.589 62.100 -0.005 0.000 1.074 182 T CB 1.638 70.505 68.868 -0.001 0.000 0.984 182 T HN 1.850 nan 8.240 nan 0.000 0.495 183 A N 2.259 125.068 122.820 -0.019 0.000 2.316 183 A HA 0.550 5.055 4.320 0.309 0.000 0.284 183 A C 0.347 177.913 177.584 -0.031 0.000 1.115 183 A CA -0.706 51.313 52.037 -0.031 0.000 0.812 183 A CB 0.088 19.065 19.000 -0.040 0.000 1.064 183 A HN 0.747 nan 8.150 nan 0.000 0.489 184 N N 0.270 118.941 118.700 -0.048 0.000 2.497 184 N HA 0.272 5.197 4.740 0.309 0.000 0.271 184 N C 0.432 175.913 175.510 -0.048 0.000 1.142 184 N CA 0.185 53.206 53.050 -0.047 0.000 0.965 184 N CB 1.072 39.505 38.487 -0.091 0.000 1.077 184 N HN 0.518 nan 8.380 nan 0.000 0.462 185 K N 1.242 121.629 120.400 -0.022 0.000 2.344 185 K HA 0.401 4.907 4.320 0.309 0.000 0.200 185 K C 0.731 177.328 176.600 -0.005 0.000 1.132 185 K CA 0.475 56.751 56.287 -0.020 0.000 0.935 185 K CB -0.084 32.408 32.500 -0.013 0.000 1.089 185 K HN 0.609 nan 8.250 nan 0.000 0.496 186 G N -0.352 108.458 108.800 0.017 0.000 3.008 186 G HA2 0.291 4.436 3.960 0.309 0.000 0.181 186 G HA3 0.291 4.436 3.960 0.309 0.000 0.181 186 G C -0.788 174.159 174.900 0.078 0.000 1.309 186 G CA -0.121 45.001 45.100 0.036 0.000 1.009 186 G HN 0.043 nan 8.290 nan 0.000 0.584 187 V N -0.289 119.672 119.914 0.079 0.000 3.099 187 V HA 0.100 4.405 4.120 0.309 0.000 0.272 187 V C -0.879 175.334 176.094 0.198 0.000 1.559 187 V CA 1.028 63.387 62.300 0.099 0.000 1.518 187 V CB -0.762 31.094 31.823 0.056 0.000 0.834 187 V HN 0.938 nan 8.190 nan 0.000 0.466 188 F N 6.085 126.030 119.950 -0.009 0.000 2.670 188 F HA 0.490 5.204 4.527 0.312 0.000 0.332 188 F C -1.111 174.679 175.800 -0.017 0.000 1.179 188 F CA -0.833 57.160 58.000 -0.010 0.000 1.076 188 F CB 1.347 40.345 39.000 -0.003 0.000 1.322 188 F HN 0.661 nan 8.300 nan 0.000 0.515 189 D N 4.230 124.291 120.400 -0.565 0.000 2.505 189 D HA 0.521 5.346 4.640 0.309 0.000 0.249 189 D C 0.249 176.174 176.300 -0.626 0.000 1.082 189 D CA -0.064 53.680 54.000 -0.427 0.000 0.839 189 D CB 2.435 43.090 40.800 -0.241 0.000 1.317 189 D HN 0.703 nan 8.370 nan 0.000 0.497 190 A N 3.151 125.748 122.820 -0.371 0.000 2.239 190 A HA -0.013 4.492 4.320 0.309 0.000 0.209 190 A C 0.360 177.819 177.584 -0.208 0.000 1.171 190 A CA 0.386 52.271 52.037 -0.253 0.000 0.768 190 A CB -0.428 18.544 19.000 -0.046 0.000 0.790 190 A HN 0.578 nan 8.150 nan 0.000 0.478 191 D N 0.135 120.403 120.400 -0.219 0.000 2.499 191 D HA 0.368 5.193 4.640 0.309 0.000 0.225 191 D C 0.349 176.491 176.300 -0.263 0.000 1.124 191 D CA -0.687 53.203 54.000 -0.184 0.000 0.938 191 D CB -0.405 40.318 40.800 -0.128 0.000 1.014 191 D HN 0.475 nan 8.370 nan 0.000 0.517 192 L N 0.510 121.527 121.223 -0.343 0.000 3.893 192 L HA -0.283 4.242 4.340 0.309 0.000 0.547 192 L C 0.447 177.045 176.870 -0.453 0.000 1.000 192 L CA 0.562 55.106 54.840 -0.493 0.000 0.988 192 L CB -1.569 40.333 42.059 -0.262 0.000 0.738 192 L HN 0.581 nan 8.230 nan 0.000 0.831 193 T N 2.249 116.427 114.554 -0.627 0.000 2.967 193 T HA 0.196 4.732 4.350 0.309 0.000 0.238 193 T C 1.016 175.546 174.700 -0.283 0.000 1.024 193 T CA 0.430 62.313 62.100 -0.362 0.000 1.234 193 T CB -0.493 68.226 68.868 -0.248 0.000 0.931 193 T HN 0.705 nan 8.240 nan 0.000 0.417 194 F N 2.498 122.430 119.950 -0.031 0.000 2.680 194 F HA 0.282 4.994 4.527 0.307 0.000 0.234 194 F C 1.423 177.212 175.800 -0.019 0.000 0.954 194 F CA -0.358 57.629 58.000 -0.023 0.000 1.125 194 F CB -0.594 38.393 39.000 -0.022 0.000 0.992 194 F HN 0.631 nan 8.300 nan 0.000 0.634 195 A N -1.048 121.984 122.820 0.353 0.000 3.479 195 A HA 0.400 4.906 4.320 0.309 0.000 0.114 195 A C -0.082 177.541 177.584 0.066 0.000 1.320 195 A CA 0.250 52.416 52.037 0.214 0.000 1.360 195 A CB -0.885 18.204 19.000 0.150 0.000 1.111 195 A HN 1.807 nan 8.150 nan 0.000 0.505 196 V N -1.881 118.064 119.914 0.052 0.000 3.103 196 V HA 0.945 5.250 4.120 0.309 0.000 0.311 196 V C -0.416 175.690 176.094 0.019 0.000 1.322 196 V CA -0.006 62.303 62.300 0.015 0.000 1.063 196 V CB 1.273 33.110 31.823 0.023 0.000 1.090 196 V HN 1.309 nan 8.190 nan 0.000 0.462 197 S N -0.975 114.738 115.700 0.020 0.000 2.671 197 S HA 0.577 5.233 4.470 0.309 0.000 0.299 197 S C -0.068 174.571 174.600 0.066 0.000 1.116 197 S CA -0.537 57.704 58.200 0.067 0.000 0.912 197 S CB 1.931 65.215 63.200 0.139 0.000 1.130 197 S HN 0.793 nan 8.310 nan 0.000 0.501 198 D N 1.303 121.744 120.400 0.069 0.000 2.092 198 D HA -0.013 4.812 4.640 0.309 0.000 0.203 198 D C 1.857 178.199 176.300 0.069 0.000 0.978 198 D CA 1.722 55.755 54.000 0.054 0.000 0.861 198 D CB -0.362 40.463 40.800 0.042 0.000 1.005 198 D HN 0.580 nan 8.370 nan 0.000 0.450 199 T N -2.425 112.177 114.554 0.080 0.000 3.065 199 T HA 0.105 4.640 4.350 0.309 0.000 0.234 199 T C 1.097 175.920 174.700 0.205 0.000 1.017 199 T CA 1.991 64.151 62.100 0.099 0.000 1.292 199 T CB 0.004 68.902 68.868 0.050 0.000 1.005 199 T HN 0.373 nan 8.240 nan 0.000 0.423 200 Y N -1.475 118.826 120.300 0.001 0.000 2.129 200 Y HA 0.029 4.765 4.550 0.310 0.000 0.070 200 Y C 1.198 177.099 175.900 0.001 0.000 1.021 200 Y CA 1.052 59.152 58.100 0.001 0.000 1.729 200 Y CB -0.679 37.781 38.460 -0.001 0.000 1.050 200 Y HN 0.278 nan 8.280 nan 0.000 0.178 201 T N 1.028 115.134 114.554 -0.747 0.000 8.770 201 T HA -0.389 4.147 4.350 0.309 0.000 0.401 201 T C 0.321 174.910 174.700 -0.186 0.000 1.559 201 T CA 1.932 63.697 62.100 -0.558 0.000 2.503 201 T CB -1.238 67.494 68.868 -0.228 0.000 2.958 201 T HN 0.962 nan 8.240 nan 0.000 1.276 202 Q N 0.970 120.802 119.800 0.052 0.000 2.394 202 Q HA 0.559 5.084 4.340 0.309 0.000 0.259 202 Q C 1.375 177.588 176.000 0.356 0.000 1.021 202 Q CA 0.340 56.239 55.803 0.159 0.000 0.805 202 Q CB 1.581 30.376 28.738 0.095 0.000 1.226 202 Q HN 0.298 nan 8.270 nan 0.000 0.476 203 S N 3.820 119.728 115.700 0.347 0.000 2.372 203 S HA -0.300 4.356 4.470 0.309 0.000 0.227 203 S C 1.241 175.870 174.600 0.049 0.000 1.044 203 S CA 1.930 60.303 58.200 0.289 0.000 1.050 203 S CB -0.178 63.139 63.200 0.194 0.000 0.901 203 S HN 0.823 nan 8.310 nan 0.000 0.447 204 E N 0.577 120.813 120.200 0.060 0.000 2.485 204 E HA -0.305 4.231 4.350 0.309 0.000 0.251 204 E C 1.527 178.115 176.600 -0.019 0.000 1.042 204 E CA 1.995 58.410 56.400 0.025 0.000 1.158 204 E CB -0.801 28.919 29.700 0.033 0.000 1.065 204 E HN 0.622 nan 8.360 nan 0.000 0.502 205 I N -1.216 119.319 120.570 -0.057 0.000 3.843 205 I HA -0.580 3.775 4.170 0.309 0.000 0.151 205 I C 1.666 177.741 176.117 -0.071 0.000 0.389 205 I CA 2.578 63.819 61.300 -0.097 0.000 1.234 205 I CB -0.938 36.973 38.000 -0.149 0.000 1.081 205 I HN 0.466 nan 8.210 nan 0.000 0.223 206 Q N 0.430 120.210 119.800 -0.035 0.000 2.082 206 Q HA -0.328 4.197 4.340 0.309 0.000 0.211 206 Q C 2.211 178.209 176.000 -0.004 0.000 1.002 206 Q CA 2.431 58.226 55.803 -0.014 0.000 0.868 206 Q CB -0.692 28.050 28.738 0.007 0.000 0.931 206 Q HN 0.794 nan 8.270 nan 0.000 0.414 207 A N 1.286 124.118 122.820 0.020 0.000 1.929 207 A HA -0.259 4.247 4.320 0.309 0.000 0.221 207 A C 2.164 179.786 177.584 0.064 0.000 1.211 207 A CA 2.074 54.162 52.037 0.086 0.000 0.657 207 A CB -0.920 18.155 19.000 0.126 0.000 0.827 207 A HN 0.384 nan 8.150 nan 0.000 0.462 208 I N -0.795 119.687 120.570 -0.147 0.000 2.226 208 I HA -0.254 4.101 4.170 0.309 0.000 0.245 208 I C 2.852 178.849 176.117 -0.199 0.000 1.100 208 I CA 1.318 62.368 61.300 -0.418 0.000 1.374 208 I CB -0.169 37.589 38.000 -0.404 0.000 1.057 208 I HN 0.369 nan 8.210 nan 0.000 0.413 209 A N -0.207 122.557 122.820 -0.093 0.000 1.943 209 A HA -0.114 4.392 4.320 0.309 0.000 0.213 209 A C 2.049 179.642 177.584 0.014 0.000 1.181 209 A CA 1.207 53.220 52.037 -0.040 0.000 0.653 209 A CB -0.809 18.168 19.000 -0.039 0.000 0.833 209 A HN 0.410 nan 8.150 nan 0.000 0.451 210 N N 0.096 118.816 118.700 0.033 0.000 2.094 210 N HA -0.183 4.742 4.740 0.309 0.000 0.191 210 N C 1.936 177.506 175.510 0.099 0.000 1.023 210 N CA 1.126 54.213 53.050 0.062 0.000 0.857 210 N CB -0.144 38.384 38.487 0.069 0.000 1.013 210 N HN 0.497 nan 8.380 nan 0.000 0.426 211 A N 1.455 124.363 122.820 0.148 0.000 1.854 211 A HA -0.058 4.447 4.320 0.309 0.000 0.214 211 A C 2.059 179.756 177.584 0.188 0.000 1.192 211 A CA 0.559 52.726 52.037 0.217 0.000 0.611 211 A CB -0.812 18.442 19.000 0.424 0.000 0.832 211 A HN 0.306 nan 8.150 nan 0.000 0.442 212 L N 0.006 121.304 121.223 0.126 0.000 2.137 212 L HA -0.222 4.303 4.340 0.309 0.000 0.213 212 L C 2.205 179.125 176.870 0.082 0.000 1.085 212 L CA 1.988 56.879 54.840 0.085 0.000 0.760 212 L CB -0.615 41.456 42.059 0.019 0.000 0.893 212 L HN 0.475 nan 8.230 nan 0.000 0.434 213 I N -0.726 119.889 120.570 0.075 0.000 2.233 213 I HA -0.261 4.094 4.170 0.309 0.000 0.243 213 I C 2.251 178.414 176.117 0.075 0.000 1.093 213 I CA 1.457 62.794 61.300 0.061 0.000 1.380 213 I CB -0.387 37.642 38.000 0.049 0.000 1.067 213 I HN 0.186 nan 8.210 nan 0.000 0.413 214 T N -0.000 114.621 114.554 0.112 0.000 2.977 214 T HA -0.187 4.348 4.350 0.309 0.000 0.271 214 T C 1.659 176.452 174.700 0.155 0.000 1.105 214 T CA 1.335 63.520 62.100 0.143 0.000 1.116 214 T CB -0.184 68.813 68.868 0.214 0.000 0.878 214 T HN 0.309 nan 8.240 nan 0.000 0.509 215 E N 1.610 121.915 120.200 0.175 0.000 2.112 215 E HA -0.069 4.466 4.350 0.309 0.000 0.190 215 E C 2.273 178.899 176.600 0.044 0.000 0.979 215 E CA 1.011 57.502 56.400 0.150 0.000 0.814 215 E CB -0.011 29.802 29.700 0.188 0.000 0.762 215 E HN 0.400 nan 8.360 nan 0.000 0.460 216 R N -0.096 120.430 120.500 0.043 0.000 2.140 216 R HA 0.172 4.698 4.340 0.309 0.000 0.213 216 R C 2.356 178.657 176.300 0.001 0.000 1.059 216 R CA 0.680 56.794 56.100 0.023 0.000 1.000 216 R CB -0.374 29.944 30.300 0.030 0.000 0.910 216 R HN 0.071 nan 8.270 nan 0.000 0.455 217 R N 0.887 121.387 120.500 -0.001 0.000 2.115 217 R HA 0.045 4.570 4.340 0.309 0.000 0.226 217 R C 2.416 178.681 176.300 -0.059 0.000 1.100 217 R CA 0.999 57.089 56.100 -0.016 0.000 0.980 217 R CB -0.146 30.154 30.300 -0.000 0.000 0.875 217 R HN 0.120 nan 8.270 nan 0.000 0.445 218 R N -0.277 120.157 120.500 -0.111 0.000 2.119 218 R HA -0.040 4.485 4.340 0.309 0.000 0.222 218 R C 1.358 177.567 176.300 -0.152 0.000 1.088 218 R CA 1.433 57.407 56.100 -0.210 0.000 0.984 218 R CB 0.086 30.092 30.300 -0.489 0.000 0.884 218 R HN 0.124 nan 8.270 nan 0.000 0.447 219 T N 0.837 115.334 114.554 -0.094 0.000 2.867 219 T HA -0.091 4.444 4.350 0.309 0.000 0.268 219 T C 1.575 176.260 174.700 -0.025 0.000 1.057 219 T CA 0.904 62.978 62.100 -0.043 0.000 1.136 219 T CB -0.027 68.842 68.868 0.002 0.000 0.874 219 T HN 0.130 nan 8.240 nan 0.000 0.466 220 K N 1.113 121.498 120.400 -0.026 0.000 2.504 220 K HA 0.195 4.701 4.320 0.309 0.000 0.195 220 K C 0.840 177.414 176.600 -0.044 0.000 1.036 220 K CA -0.057 56.218 56.287 -0.019 0.000 0.984 220 K CB -0.111 32.383 32.500 -0.010 0.000 0.788 220 K HN 0.339 nan 8.250 nan 0.000 0.488 224 D N 1.592 121.930 120.400 -0.102 0.000 2.106 224 D HA -0.120 4.706 4.640 0.309 0.000 0.191 224 D C 1.779 177.998 176.300 -0.134 0.000 0.997 224 D CA 2.220 56.158 54.000 -0.104 0.000 0.834 224 D CB -0.296 40.458 40.800 -0.078 0.000 0.956 224 D HN 0.330 nan 8.370 nan 0.000 0.448 225 A N -0.023 122.717 122.820 -0.135 0.000 1.927 225 A HA -0.204 4.301 4.320 0.309 0.000 0.220 225 A C 2.305 179.780 177.584 -0.183 0.000 1.185 225 A CA 1.450 53.382 52.037 -0.175 0.000 0.639 225 A CB -0.839 18.086 19.000 -0.125 0.000 0.820 225 A HN 0.292 nan 8.150 nan 0.000 0.451 226 L N -1.572 119.579 121.223 -0.119 0.000 2.179 226 L HA -0.017 4.508 4.340 0.309 0.000 0.208 226 L C 2.628 179.428 176.870 -0.118 0.000 1.096 226 L CA 1.354 56.152 54.840 -0.071 0.000 0.779 226 L CB -0.338 41.643 42.059 -0.130 0.000 0.922 226 L HN 0.449 nan 8.230 nan 0.000 0.443 227 R N 0.565 120.955 120.500 -0.183 0.000 2.115 227 R HA -0.117 4.409 4.340 0.309 0.000 0.230 227 R C 2.203 178.436 176.300 -0.112 0.000 1.111 227 R CA 1.230 57.229 56.100 -0.169 0.000 0.976 227 R CB -0.128 30.069 30.300 -0.172 0.000 0.870 227 R HN 0.317 nan 8.270 nan 0.000 0.445 228 A N -0.360 122.377 122.820 -0.138 0.000 1.970 228 A HA -0.096 4.409 4.320 0.309 0.000 0.216 228 A C 1.633 179.154 177.584 -0.105 0.000 1.170 228 A CA 1.196 53.151 52.037 -0.136 0.000 0.645 228 A CB -0.593 18.298 19.000 -0.183 0.000 0.816 228 A HN 0.521 nan 8.150 nan 0.000 0.447 229 H N -1.346 117.677 119.070 -0.077 0.000 2.267 229 H HA 0.098 4.835 4.556 0.302 0.000 0.297 229 H C 1.788 177.075 175.328 -0.068 0.000 1.080 229 H CA 1.325 57.329 56.048 -0.073 0.000 1.278 229 H CB 0.084 29.797 29.762 -0.081 0.000 1.365 229 H HN 0.645 nan 8.280 nan 0.000 0.489 230 G N -1.190 107.644 108.800 0.056 0.000 2.227 230 G HA2 -0.186 3.959 3.960 0.309 0.000 0.168 230 G HA3 -0.186 3.959 3.960 0.309 0.000 0.168 230 G C 0.829 175.712 174.900 -0.027 0.000 1.006 230 G CA 0.233 45.332 45.100 -0.002 0.000 0.684 230 G HN 0.104 nan 8.290 nan 0.000 0.489 231 L N 1.107 122.309 121.223 -0.034 0.000 2.081 231 L HA 0.184 4.709 4.340 0.309 0.000 0.212 231 L C 1.820 178.622 176.870 -0.114 0.000 1.080 231 L CA 2.038 56.840 54.840 -0.064 0.000 0.754 231 L CB -0.746 41.272 42.059 -0.068 0.000 0.893 231 L HN 0.693 nan 8.230 nan 0.000 0.433 232 I N -4.176 116.264 120.570 -0.217 0.000 2.646 232 I HA 0.407 4.762 4.170 0.309 0.000 0.299 232 I C -0.206 175.779 176.117 -0.220 0.000 1.036 232 I CA -1.291 59.795 61.300 -0.356 0.000 1.074 232 I CB 1.542 38.991 38.000 -0.918 0.000 1.258 232 I HN -0.043 nan 8.210 nan 0.000 0.430 233 D N 0.000 120.322 120.400 -0.130 0.000 6.856 233 D HA 0.000 4.825 4.640 0.309 0.000 0.175 233 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 233 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 233 D HN 0.000 nan 8.370 nan 0.000 0.683