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 1pa2_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQLNATFYSG TcPNASAIVR STIQQALQSD TRIGASLIRL HFHDcFVNGc DATA SEQUENCE DASILLDDTG SIQSEKNAGP NVNSARGFNV VDNIKTALEN AcPGVVScSD DATA SEQUENCE VLALASEASV SLAGGPSWTV LLGRRDSLTA NLAGANSSIP SPIESLSNIT DATA SEQUENCE FKFSAVGLNT NDLVALSGAH TFGRARcGVF NNRLFNFSGT GNPDPTLNST DATA SEQUENCE LLSTLQQLcP QNGSASTITN LDLSTPDAFD NNYFANLQSN DGLLQSDQEL DATA SEQUENCE FSTTGSSTIA IVTSFASNQT LFFQAFAQSM INMGNISPLT GSNGEIRLDc DATA SEQUENCE KKVNGS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 -0.000 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.616 32.600 0.027 0.000 1.302 1 Q N 1.481 121.285 119.800 0.007 0.000 2.235 1 Q HA 0.710 5.050 4.340 -0.001 0.000 0.250 1 Q C -1.030 174.965 176.000 -0.009 0.000 0.909 1 Q CA -0.673 55.129 55.803 -0.001 0.000 0.910 1 Q CB 1.549 30.292 28.738 0.008 0.000 1.223 1 Q HN 0.458 nan 8.270 nan 0.000 0.432 2 L N 2.470 123.673 121.223 -0.033 0.000 2.461 2 L HA 0.201 4.541 4.340 -0.001 0.000 0.272 2 L C 0.040 176.904 176.870 -0.010 0.000 1.197 2 L CA -0.088 54.716 54.840 -0.060 0.000 0.836 2 L CB -0.065 41.956 42.059 -0.064 0.000 1.105 2 L HN 0.806 nan 8.230 nan 0.000 0.477 3 N N 0.354 119.057 118.700 0.005 0.000 2.494 3 N HA 0.471 5.211 4.740 -0.001 0.000 0.270 3 N C -0.139 175.399 175.510 0.046 0.000 1.285 3 N CA -0.349 52.725 53.050 0.040 0.000 0.812 3 N CB 1.581 40.106 38.487 0.064 0.000 1.557 3 N HN 0.449 nan 8.380 nan 0.000 0.487 4 A N -0.340 122.508 122.820 0.046 0.000 2.014 4 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 4 A C 1.327 178.945 177.584 0.056 0.000 1.163 4 A CA 1.730 53.797 52.037 0.050 0.000 0.652 4 A CB -0.982 18.045 19.000 0.045 0.000 0.808 4 A HN 0.875 nan 8.150 nan 0.000 0.449 5 T N -4.531 110.053 114.554 0.050 0.000 3.214 5 T HA 0.213 4.562 4.350 -0.001 0.000 0.264 5 T C 1.020 175.725 174.700 0.009 0.000 1.012 5 T CA -0.037 62.084 62.100 0.035 0.000 0.901 5 T CB -0.576 68.300 68.868 0.013 0.000 1.070 5 T HN 0.214 nan 8.240 nan 0.000 0.561 6 F N 1.872 121.717 119.950 -0.175 0.000 2.154 6 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 6 F C 1.054 176.652 175.800 -0.337 0.000 1.087 6 F CA 1.243 59.049 58.000 -0.324 0.000 1.274 6 F CB -0.112 38.569 39.000 -0.532 0.000 1.009 6 F HN 0.262 nan 8.300 nan 0.000 0.485 7 Y N -0.259 120.108 120.300 0.113 0.000 2.468 7 Y HA 0.119 4.669 4.550 -0.001 0.000 0.268 7 Y C 2.450 178.341 175.900 -0.015 0.000 1.177 7 Y CA 0.099 58.221 58.100 0.036 0.000 1.265 7 Y CB -1.145 37.377 38.460 0.103 0.000 1.103 7 Y HN 0.110 nan 8.280 nan 0.000 0.522 8 S N -0.987 114.753 115.700 0.066 0.000 2.370 8 S HA -0.158 4.311 4.470 -0.001 0.000 0.226 8 S C 2.203 176.815 174.600 0.021 0.000 1.033 8 S CA 1.463 59.687 58.200 0.041 0.000 1.011 8 S CB -0.838 62.367 63.200 0.008 0.000 0.852 8 S HN 0.442 nan 8.310 nan 0.000 0.457 9 G N 0.454 109.249 108.800 -0.008 0.000 2.939 9 G HA2 0.240 4.199 3.960 -0.001 0.000 0.210 9 G HA3 0.240 4.199 3.960 -0.001 0.000 0.210 9 G C 1.277 176.175 174.900 -0.003 0.000 1.160 9 G CA 0.828 45.919 45.100 -0.016 0.000 0.770 9 G HN 0.713 nan 8.290 nan 0.000 0.543 10 T N -4.920 109.649 114.554 0.025 0.000 2.989 10 T HA 0.159 4.509 4.350 -0.001 0.000 0.250 10 T C 0.806 175.531 174.700 0.041 0.000 0.981 10 T CA 0.323 62.444 62.100 0.035 0.000 0.980 10 T CB 0.587 69.486 68.868 0.052 0.000 1.133 10 T HN 0.081 nan 8.240 nan 0.000 0.489 11 c N 3.932 122.574 118.600 0.070 0.000 3.517 11 c HA 0.523 5.093 4.570 -0.001 0.000 0.202 11 c C -1.767 172.347 174.090 0.039 0.000 1.370 11 c CA -1.528 54.810 56.329 0.015 0.000 1.308 11 c CB 0.704 43.164 42.510 -0.085 0.000 1.840 11 c HN 0.299 nan 8.230 nan 0.000 0.525 12 P HA -0.105 nan 4.420 nan 0.000 0.220 12 P C 0.780 178.092 177.300 0.019 0.000 1.148 12 P CA 1.450 64.572 63.100 0.036 0.000 0.803 12 P CB -0.052 31.659 31.700 0.019 0.000 0.782 13 N N -0.670 118.030 118.700 -0.001 0.000 2.314 13 N HA 0.148 4.887 4.740 -0.001 0.000 0.200 13 N C 1.485 176.979 175.510 -0.027 0.000 1.135 13 N CA -0.047 52.994 53.050 -0.014 0.000 0.835 13 N CB 0.090 38.566 38.487 -0.018 0.000 0.989 13 N HN -0.051 nan 8.380 nan 0.000 0.478 14 A N 0.151 122.954 122.820 -0.028 0.000 1.908 14 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 14 A C 2.267 179.821 177.584 -0.050 0.000 1.181 14 A CA 1.700 53.700 52.037 -0.061 0.000 0.627 14 A CB -0.763 18.176 19.000 -0.101 0.000 0.818 14 A HN 0.367 nan 8.150 nan 0.000 0.445 15 S N -0.516 115.166 115.700 -0.029 0.000 2.368 15 S HA -0.047 4.423 4.470 -0.001 0.000 0.225 15 S C 2.164 176.729 174.600 -0.059 0.000 1.030 15 S CA 1.609 59.780 58.200 -0.048 0.000 0.999 15 S CB -0.477 62.696 63.200 -0.045 0.000 0.844 15 S HN 0.839 nan 8.310 nan 0.000 0.459 16 A N 1.086 123.878 122.820 -0.046 0.000 1.930 16 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 16 A C 2.092 179.648 177.584 -0.046 0.000 1.175 16 A CA 1.333 53.343 52.037 -0.045 0.000 0.627 16 A CB -0.669 18.311 19.000 -0.034 0.000 0.815 16 A HN 0.629 nan 8.150 nan 0.000 0.443 17 I N -0.592 119.950 120.570 -0.046 0.000 2.202 17 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 17 I C 2.347 178.434 176.117 -0.051 0.000 1.091 17 I CA 1.035 62.307 61.300 -0.046 0.000 1.368 17 I CB -0.368 37.602 38.000 -0.049 0.000 1.058 17 I HN 0.142 nan 8.210 nan 0.000 0.410 18 V N 0.932 120.810 119.914 -0.060 0.000 2.287 18 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 18 V C 2.650 178.706 176.094 -0.063 0.000 1.053 18 V CA 2.131 64.393 62.300 -0.063 0.000 1.027 18 V CB -0.810 30.969 31.823 -0.074 0.000 0.646 18 V HN 0.425 nan 8.190 nan 0.000 0.447 19 R N -0.170 120.289 120.500 -0.069 0.000 2.081 19 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 19 R C 2.504 178.773 176.300 -0.052 0.000 1.131 19 R CA 1.868 57.926 56.100 -0.070 0.000 0.960 19 R CB -0.299 29.953 30.300 -0.079 0.000 0.856 19 R HN 0.498 nan 8.270 nan 0.000 0.436 20 S N -0.453 115.221 115.700 -0.044 0.000 2.368 20 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 20 S C 1.835 176.416 174.600 -0.031 0.000 1.030 20 S CA 1.752 59.931 58.200 -0.035 0.000 0.999 20 S CB -0.309 62.873 63.200 -0.031 0.000 0.844 20 S HN 0.474 nan 8.310 nan 0.000 0.459 21 T N 1.760 116.293 114.554 -0.035 0.000 2.746 21 T HA 0.020 4.369 4.350 -0.001 0.000 0.267 21 T C 1.632 176.314 174.700 -0.031 0.000 1.039 21 T CA 1.067 63.148 62.100 -0.031 0.000 1.142 21 T CB -0.355 68.494 68.868 -0.032 0.000 0.866 21 T HN 0.314 nan 8.240 nan 0.000 0.444 22 I N 0.698 121.246 120.570 -0.037 0.000 2.353 22 I HA -0.098 4.071 4.170 -0.001 0.000 0.248 22 I C 2.854 178.953 176.117 -0.030 0.000 1.119 22 I CA 0.890 62.168 61.300 -0.037 0.000 1.417 22 I CB -0.430 37.543 38.000 -0.044 0.000 1.078 22 I HN 0.282 nan 8.210 nan 0.000 0.421 23 Q N 0.947 120.730 119.800 -0.029 0.000 2.112 23 Q HA -0.276 4.064 4.340 -0.001 0.000 0.206 23 Q C 2.158 178.148 176.000 -0.017 0.000 0.987 23 Q CA 1.865 57.656 55.803 -0.021 0.000 0.858 23 Q CB -0.012 28.713 28.738 -0.022 0.000 0.905 23 Q HN 0.454 nan 8.270 nan 0.000 0.420 24 Q N -0.107 119.682 119.800 -0.019 0.000 2.079 24 Q HA -0.019 4.320 4.340 -0.001 0.000 0.200 24 Q C 1.946 177.937 176.000 -0.015 0.000 0.974 24 Q CA 1.655 57.449 55.803 -0.015 0.000 0.840 24 Q CB -0.826 27.903 28.738 -0.015 0.000 0.898 24 Q HN 0.464 nan 8.270 nan 0.000 0.430 25 A N 0.328 123.136 122.820 -0.020 0.000 1.933 25 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 25 A C 2.154 179.725 177.584 -0.022 0.000 1.175 25 A CA 1.041 53.066 52.037 -0.022 0.000 0.628 25 A CB -0.715 18.268 19.000 -0.028 0.000 0.814 25 A HN 0.353 nan 8.150 nan 0.000 0.444 26 L N -0.811 120.400 121.223 -0.020 0.000 2.191 26 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 26 L C 2.699 179.564 176.870 -0.009 0.000 1.103 26 L CA 1.347 56.177 54.840 -0.016 0.000 0.769 26 L CB -0.429 41.626 42.059 -0.008 0.000 0.908 26 L HN 0.490 nan 8.230 nan 0.000 0.438 27 Q N -1.055 118.740 119.800 -0.008 0.000 2.291 27 Q HA -0.117 4.223 4.340 -0.001 0.000 0.206 27 Q C 1.774 177.771 176.000 -0.005 0.000 0.976 27 Q CA 1.506 57.306 55.803 -0.004 0.000 0.875 27 Q CB 0.089 28.825 28.738 -0.004 0.000 0.927 27 Q HN 0.396 nan 8.270 nan 0.000 0.450 28 S N -0.597 115.098 115.700 -0.008 0.000 2.578 28 S HA 0.076 4.545 4.470 -0.001 0.000 0.228 28 S C -0.327 174.266 174.600 -0.011 0.000 1.022 28 S CA -0.278 57.917 58.200 -0.008 0.000 0.967 28 S CB 0.709 63.904 63.200 -0.007 0.000 0.914 28 S HN 0.186 nan 8.310 nan 0.000 0.515 29 D N 1.476 121.866 120.400 -0.017 0.000 2.323 29 D HA 0.183 4.823 4.640 -0.001 0.000 0.242 29 D C 0.810 177.092 176.300 -0.030 0.000 1.347 29 D CA -0.183 53.802 54.000 -0.024 0.000 0.988 29 D CB 1.106 41.886 40.800 -0.032 0.000 1.314 29 D HN 0.042 nan 8.370 nan 0.000 0.564 30 T N 0.659 115.199 114.554 -0.022 0.000 3.072 30 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 30 T C 1.559 176.229 174.700 -0.049 0.000 1.127 30 T CA 0.490 62.579 62.100 -0.019 0.000 1.107 30 T CB 0.059 68.928 68.868 0.002 0.000 0.910 30 T HN 0.328 nan 8.240 nan 0.000 0.513 31 R N -0.156 120.302 120.500 -0.071 0.000 2.275 31 R HA 0.219 4.559 4.340 -0.001 0.000 0.199 31 R C 2.028 178.222 176.300 -0.177 0.000 0.989 31 R CA 0.163 56.188 56.100 -0.124 0.000 1.016 31 R CB -0.326 29.919 30.300 -0.091 0.000 0.918 31 R HN 0.383 nan 8.270 nan 0.000 0.473 32 I N 0.687 121.179 120.570 -0.130 0.000 2.394 32 I HA -0.052 4.118 4.170 -0.001 0.000 0.251 32 I C 1.869 177.887 176.117 -0.165 0.000 1.136 32 I CA 1.400 62.622 61.300 -0.130 0.000 1.425 32 I CB -0.481 37.468 38.000 -0.086 0.000 1.079 32 I HN 0.230 nan 8.210 nan 0.000 0.425 33 G N -0.025 108.664 108.800 -0.186 0.000 2.421 33 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 33 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 33 G C 1.772 176.451 174.900 -0.369 0.000 1.171 33 G CA 0.778 45.768 45.100 -0.183 0.000 0.775 33 G HN 0.575 nan 8.290 nan 0.000 0.543 34 A N 0.523 122.849 122.820 -0.823 0.000 1.883 34 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 34 A C 2.650 180.050 177.584 -0.306 0.000 1.186 34 A CA 2.397 53.895 52.037 -0.899 0.000 0.624 34 A CB -0.933 17.515 19.000 -0.920 0.000 0.822 34 A HN 0.360 nan 8.150 nan 0.000 0.444 35 S N -0.724 114.828 115.700 -0.246 0.000 2.382 35 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 35 S C 1.874 176.387 174.600 -0.145 0.000 1.027 35 S CA 1.420 59.515 58.200 -0.175 0.000 0.991 35 S CB -0.461 62.631 63.200 -0.181 0.000 0.823 35 S HN 0.489 nan 8.310 nan 0.000 0.469 36 L N 0.609 121.760 121.223 -0.119 0.000 2.027 36 L HA -0.013 4.327 4.340 -0.001 0.000 0.206 36 L C 2.334 179.221 176.870 0.029 0.000 1.074 36 L CA 1.156 55.957 54.840 -0.065 0.000 0.745 36 L CB -0.414 41.613 42.059 -0.053 0.000 0.898 36 L HN 0.344 nan 8.230 nan 0.000 0.433 37 I N -0.251 120.374 120.570 0.093 0.000 2.361 37 I HA -0.310 3.859 4.170 -0.001 0.000 0.251 37 I C 2.831 179.090 176.117 0.237 0.000 1.133 37 I CA 1.156 62.596 61.300 0.233 0.000 1.413 37 I CB -0.068 38.157 38.000 0.374 0.000 1.073 37 I HN 0.220 nan 8.210 nan 0.000 0.424 38 R N 0.587 121.168 120.500 0.135 0.000 2.120 38 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 38 R C 2.227 178.525 176.300 -0.004 0.000 1.123 38 R CA 1.298 57.454 56.100 0.094 0.000 0.975 38 R CB -0.173 30.105 30.300 -0.036 0.000 0.866 38 R HN 0.418 nan 8.270 nan 0.000 0.446 39 L N -0.724 120.492 121.223 -0.011 0.000 2.083 39 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 39 L C 2.475 179.444 176.870 0.164 0.000 1.083 39 L CA 1.421 56.273 54.840 0.020 0.000 0.752 39 L CB -0.623 41.418 42.059 -0.030 0.000 0.899 39 L HN 0.325 nan 8.230 nan 0.000 0.433 40 H N -0.117 119.018 119.070 0.108 0.000 2.389 40 H HA -0.228 4.328 4.556 -0.000 0.000 0.299 40 H C 1.902 177.365 175.328 0.224 0.000 1.081 40 H CA 1.501 57.641 56.048 0.153 0.000 1.345 40 H CB -0.136 29.722 29.762 0.159 0.000 1.393 40 H HN 0.270 nan 8.280 nan 0.000 0.520 41 F N 0.662 120.641 119.950 0.048 0.000 2.075 41 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 41 F C 2.191 178.063 175.800 0.119 0.000 1.113 41 F CA 2.188 60.190 58.000 0.004 0.000 1.218 41 F CB -1.071 37.918 39.000 -0.018 0.000 0.984 41 F HN 0.338 nan 8.300 nan 0.000 0.472 42 H N -1.394 117.461 119.070 -0.359 0.000 2.491 42 H HA -0.135 4.420 4.556 -0.000 0.000 0.290 42 H C 1.670 176.922 175.328 -0.128 0.000 1.050 42 H CA 0.791 56.600 56.048 -0.399 0.000 1.309 42 H CB -0.027 29.595 29.762 -0.234 0.000 1.392 42 H HN 0.345 nan 8.280 nan 0.000 0.554 43 D N 0.344 120.804 120.400 0.100 0.000 2.085 43 D HA -0.113 4.526 4.640 -0.001 0.000 0.199 43 D C 2.167 178.497 176.300 0.050 0.000 0.981 43 D CA 0.849 54.902 54.000 0.088 0.000 0.834 43 D CB -0.468 40.413 40.800 0.135 0.000 0.992 43 D HN 0.223 nan 8.370 nan 0.000 0.457 44 c N -0.141 118.477 118.600 0.030 0.000 2.419 44 c HA -0.044 4.526 4.570 -0.001 0.000 0.281 44 c C 2.286 176.393 174.090 0.028 0.000 1.336 44 c CA 0.084 56.415 56.329 0.003 0.000 1.770 44 c CB -1.547 40.920 42.510 -0.072 0.000 1.929 44 c HN 0.278 nan 8.230 nan 0.000 0.509 45 F N 0.374 120.232 119.950 -0.152 0.000 2.811 45 F HA 0.162 4.689 4.527 -0.001 0.000 0.301 45 F C 0.663 176.373 175.800 -0.150 0.000 1.151 45 F CA 0.681 58.574 58.000 -0.178 0.000 1.412 45 F CB 0.077 38.908 39.000 -0.281 0.000 1.113 45 F HN -0.053 nan 8.300 nan 0.000 0.579 46 V N 0.215 120.132 119.914 0.004 0.000 2.488 46 V HA 0.247 4.366 4.120 -0.001 0.000 0.293 46 V C -0.318 175.762 176.094 -0.024 0.000 1.027 46 V CA -1.300 60.987 62.300 -0.021 0.000 0.862 46 V CB 1.259 33.069 31.823 -0.021 0.000 1.008 46 V HN 0.215 nan 8.190 nan 0.000 0.428 47 N N 3.217 121.895 118.700 -0.038 0.000 2.714 47 N HA -0.171 4.569 4.740 -0.001 0.000 0.250 47 N C 0.607 176.097 175.510 -0.033 0.000 1.117 47 N CA 1.994 55.025 53.050 -0.032 0.000 0.719 47 N CB -0.998 37.479 38.487 -0.017 0.000 1.081 47 N HN 1.808 nan 8.380 nan 0.000 0.557 48 G N -1.330 107.440 108.800 -0.051 0.000 2.796 48 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.226 48 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.226 48 G C 0.150 175.041 174.900 -0.014 0.000 1.381 48 G CA -0.252 44.819 45.100 -0.048 0.000 0.867 48 G HN 0.718 nan 8.290 nan 0.000 0.552 49 c N 1.328 119.926 118.600 -0.003 0.000 2.518 49 c HA 0.464 5.034 4.570 -0.001 0.000 0.456 49 c C 1.038 175.161 174.090 0.055 0.000 1.016 49 c CA 0.272 56.627 56.329 0.044 0.000 1.210 49 c CB -1.436 41.123 42.510 0.082 0.000 1.542 49 c HN 0.797 nan 8.230 nan 0.000 0.545 50 D N 0.298 120.727 120.400 0.049 0.000 2.540 50 D HA 0.187 4.827 4.640 -0.001 0.000 0.229 50 D C 1.073 177.403 176.300 0.050 0.000 1.250 50 D CA 0.330 54.352 54.000 0.037 0.000 0.817 50 D CB -0.218 40.592 40.800 0.018 0.000 1.060 50 D HN 0.499 nan 8.370 nan 0.000 0.508 51 A N 0.797 123.661 122.820 0.074 0.000 2.816 51 A HA -0.295 4.025 4.320 -0.001 0.000 0.270 51 A C 1.888 179.511 177.584 0.065 0.000 1.413 51 A CA 1.469 53.556 52.037 0.083 0.000 0.866 51 A CB -2.642 16.402 19.000 0.074 0.000 1.032 51 A HN 0.784 nan 8.150 nan 0.000 0.642 52 S N -0.579 115.152 115.700 0.052 0.000 2.399 52 S HA -0.130 4.340 4.470 -0.001 0.000 0.231 52 S C 1.727 176.351 174.600 0.040 0.000 1.022 52 S CA 1.294 59.515 58.200 0.034 0.000 0.983 52 S CB -0.546 62.668 63.200 0.022 0.000 0.803 52 S HN 1.272 nan 8.310 nan 0.000 0.480 53 I N 0.856 121.469 120.570 0.072 0.000 2.567 53 I HA -0.049 4.121 4.170 -0.001 0.000 0.257 53 I C 1.710 177.878 176.117 0.085 0.000 1.184 53 I CA 1.072 62.431 61.300 0.098 0.000 1.451 53 I CB -0.053 38.052 38.000 0.176 0.000 1.089 53 I HN 0.318 nan 8.210 nan 0.000 0.441 54 L N 0.353 121.628 121.223 0.087 0.000 2.418 54 L HA 0.067 4.406 4.340 -0.001 0.000 0.218 54 L C 0.741 177.582 176.870 -0.048 0.000 1.125 54 L CA -0.060 54.816 54.840 0.061 0.000 0.835 54 L CB -0.295 41.836 42.059 0.120 0.000 0.953 54 L HN 0.109 nan 8.230 nan 0.000 0.454 55 L N 0.780 121.982 121.223 -0.034 0.000 2.455 55 L HA 0.064 4.403 4.340 -0.001 0.000 0.272 55 L C -0.029 176.786 176.870 -0.092 0.000 1.174 55 L CA -0.009 54.802 54.840 -0.048 0.000 0.869 55 L CB 0.284 42.328 42.059 -0.024 0.000 1.130 55 L HN 0.029 nan 8.230 nan 0.000 0.474 56 D N 1.725 122.072 120.400 -0.089 0.000 2.312 56 D HA 0.126 4.765 4.640 -0.001 0.000 0.248 56 D C -0.365 175.896 176.300 -0.064 0.000 1.086 56 D CA -0.416 53.525 54.000 -0.099 0.000 0.948 56 D CB 0.983 41.727 40.800 -0.093 0.000 1.162 56 D HN 0.378 nan 8.370 nan 0.000 0.446 57 D N 0.308 120.672 120.400 -0.061 0.000 2.488 57 D HA 0.109 4.748 4.640 -0.001 0.000 0.238 57 D C 0.626 176.907 176.300 -0.032 0.000 1.138 57 D CA 0.678 54.653 54.000 -0.042 0.000 0.873 57 D CB 0.768 41.546 40.800 -0.038 0.000 1.183 57 D HN 0.363 nan 8.370 nan 0.000 0.458 58 T N -2.325 112.214 114.554 -0.024 0.000 2.716 58 T HA 0.499 4.848 4.350 -0.001 0.000 0.286 58 T C 1.374 176.066 174.700 -0.014 0.000 1.052 58 T CA -0.400 61.689 62.100 -0.018 0.000 1.024 58 T CB 1.176 70.035 68.868 -0.016 0.000 1.349 58 T HN 0.179 nan 8.240 nan 0.000 0.525 59 G N 0.485 109.279 108.800 -0.011 0.000 2.475 59 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.220 59 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.220 59 G C 1.445 176.340 174.900 -0.009 0.000 1.125 59 G CA 1.350 46.444 45.100 -0.009 0.000 0.755 59 G HN 1.144 nan 8.290 nan 0.000 0.565 60 S N -1.046 114.649 115.700 -0.009 0.000 2.512 60 S HA 0.404 4.873 4.470 -0.001 0.000 0.216 60 S C 0.579 175.173 174.600 -0.009 0.000 1.006 60 S CA -0.450 57.746 58.200 -0.008 0.000 0.915 60 S CB 0.323 63.520 63.200 -0.006 0.000 0.824 60 S HN 0.176 nan 8.310 nan 0.000 0.497 61 I N 2.369 122.932 120.570 -0.012 0.000 2.362 61 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 61 I C -1.097 175.009 176.117 -0.019 0.000 0.994 61 I CA -0.695 60.596 61.300 -0.015 0.000 1.158 61 I CB 1.844 39.834 38.000 -0.017 0.000 1.315 61 I HN -0.013 nan 8.210 nan 0.000 0.451 62 Q N 4.583 124.373 119.800 -0.017 0.000 2.421 62 Q HA 0.274 4.614 4.340 -0.001 0.000 0.242 62 Q C -0.052 175.934 176.000 -0.023 0.000 1.024 62 Q CA -0.135 55.657 55.803 -0.019 0.000 0.891 62 Q CB 1.463 30.193 28.738 -0.014 0.000 1.222 62 Q HN 0.581 nan 8.270 nan 0.000 0.483 63 S N 1.969 117.649 115.700 -0.033 0.000 2.562 63 S HA -0.008 4.461 4.470 -0.001 0.000 0.281 63 S C 0.774 175.353 174.600 -0.035 0.000 1.333 63 S CA -0.205 57.968 58.200 -0.045 0.000 1.052 63 S CB 0.604 63.760 63.200 -0.074 0.000 0.884 63 S HN 0.689 nan 8.310 nan 0.000 0.506 64 E N 2.798 122.981 120.200 -0.028 0.000 2.409 64 E HA -0.093 4.256 4.350 -0.001 0.000 0.198 64 E C 1.511 178.111 176.600 0.000 0.000 1.024 64 E CA 0.649 57.043 56.400 -0.010 0.000 0.861 64 E CB 0.071 29.775 29.700 0.007 0.000 0.788 64 E HN 0.627 nan 8.360 nan 0.000 0.521 65 K N 0.549 120.927 120.400 -0.037 0.000 2.280 65 K HA -0.062 4.258 4.320 -0.001 0.000 0.202 65 K C 1.188 177.791 176.600 0.005 0.000 1.047 65 K CA 0.656 56.925 56.287 -0.030 0.000 0.942 65 K CB 0.096 32.492 32.500 -0.173 0.000 0.739 65 K HN 0.061 nan 8.250 nan 0.000 0.457 66 N N 0.380 119.076 118.700 -0.008 0.000 2.280 66 N HA 0.065 4.804 4.740 -0.001 0.000 0.192 66 N C -0.129 175.385 175.510 0.007 0.000 1.109 66 N CA 0.044 53.095 53.050 0.002 0.000 0.855 66 N CB 0.543 39.025 38.487 -0.008 0.000 0.974 66 N HN 0.076 nan 8.380 nan 0.000 0.482 67 A N 0.165 122.988 122.820 0.006 0.000 2.466 67 A HA 0.432 4.752 4.320 -0.001 0.000 0.238 67 A C 1.665 179.254 177.584 0.008 0.000 1.074 67 A CA 0.296 52.332 52.037 -0.002 0.000 0.774 67 A CB 0.005 18.994 19.000 -0.019 0.000 1.015 67 A HN 0.242 nan 8.150 nan 0.000 0.498 68 G N 1.514 110.316 108.800 0.003 0.000 2.529 68 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 68 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 68 G C -0.588 174.328 174.900 0.026 0.000 1.177 68 G CA 1.597 46.705 45.100 0.015 0.000 0.773 68 G HN 0.639 nan 8.290 nan 0.000 0.573 69 P HA -0.012 nan 4.420 nan 0.000 0.222 69 P C 1.466 178.846 177.300 0.134 0.000 1.147 69 P CA 0.879 63.991 63.100 0.020 0.000 0.790 69 P CB 0.107 31.682 31.700 -0.209 0.000 0.780 70 N N -1.253 117.514 118.700 0.112 0.000 2.432 70 N HA 0.006 4.746 4.740 -0.001 0.000 0.174 70 N C 0.454 176.052 175.510 0.146 0.000 1.037 70 N CA 0.141 53.304 53.050 0.188 0.000 0.892 70 N CB -0.275 38.332 38.487 0.200 0.000 1.049 70 N HN 0.014 nan 8.380 nan 0.000 0.442 71 V N 2.876 122.846 119.914 0.093 0.000 2.655 71 V HA -0.038 4.082 4.120 -0.001 0.000 0.300 71 V C -0.115 176.024 176.094 0.075 0.000 1.044 71 V CA 0.178 62.523 62.300 0.074 0.000 1.095 71 V CB -0.608 31.242 31.823 0.045 0.000 0.952 71 V HN 0.592 nan 8.190 nan 0.000 0.485 72 N N 3.664 122.407 118.700 0.072 0.000 2.721 72 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 72 N C 0.532 176.081 175.510 0.066 0.000 1.072 72 N CA 0.907 53.994 53.050 0.062 0.000 0.710 72 N CB -1.064 37.448 38.487 0.042 0.000 0.993 72 N HN 0.743 nan 8.380 nan 0.000 0.547 73 S N -1.539 114.213 115.700 0.087 0.000 4.772 73 S HA 0.482 4.952 4.470 -0.001 0.000 0.177 73 S C 0.032 174.671 174.600 0.065 0.000 1.117 73 S CA 0.312 58.558 58.200 0.078 0.000 1.250 73 S CB -0.153 63.108 63.200 0.101 0.000 1.749 73 S HN 0.517 nan 8.310 nan 0.000 0.589 74 A N 3.263 126.150 122.820 0.110 0.000 2.531 74 A HA 0.571 4.890 4.320 -0.001 0.000 0.236 74 A C 0.356 177.924 177.584 -0.026 0.000 1.062 74 A CA 0.168 52.233 52.037 0.046 0.000 0.760 74 A CB -0.172 18.956 19.000 0.212 0.000 0.995 74 A HN 0.740 nan 8.150 nan 0.000 0.501 75 R N 0.401 120.721 120.500 -0.300 0.000 2.781 75 R HA 0.715 5.054 4.340 -0.001 0.000 0.268 75 R C 0.451 176.436 176.300 -0.524 0.000 1.047 75 R CA -0.385 55.523 56.100 -0.319 0.000 0.925 75 R CB 0.467 30.700 30.300 -0.111 0.000 1.246 75 R HN 2.042 nan 8.270 nan 0.000 0.456 76 G N -0.337 108.276 108.800 -0.311 0.000 2.157 76 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.239 76 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.239 76 G C 0.156 174.932 174.900 -0.207 0.000 0.982 76 G CA 0.297 45.252 45.100 -0.242 0.000 0.650 76 G HN 0.441 nan 8.290 nan 0.000 0.527 77 F N 2.325 122.277 119.950 0.003 0.000 2.161 77 F HA -0.085 4.442 4.527 -0.001 0.000 0.300 77 F C 2.598 178.400 175.800 0.002 0.000 1.089 77 F CA 1.739 59.743 58.000 0.006 0.000 1.282 77 F CB -0.441 38.565 39.000 0.010 0.000 1.010 77 F HN 0.455 nan 8.300 nan 0.000 0.485 78 N N 0.788 119.583 118.700 0.157 0.000 2.188 78 N HA -0.131 4.609 4.740 -0.001 0.000 0.184 78 N C 1.706 177.243 175.510 0.045 0.000 1.018 78 N CA 1.653 54.755 53.050 0.087 0.000 0.858 78 N CB -1.161 37.364 38.487 0.063 0.000 0.989 78 N HN 0.247 nan 8.380 nan 0.000 0.426 79 V N 0.951 120.876 119.914 0.018 0.000 2.453 79 V HA -0.116 4.004 4.120 -0.001 0.000 0.247 79 V C 2.674 178.768 176.094 -0.000 0.000 1.048 79 V CA 0.861 63.158 62.300 -0.005 0.000 1.049 79 V CB -0.403 31.401 31.823 -0.031 0.000 0.672 79 V HN 0.110 nan 8.190 nan 0.000 0.457 80 V N 0.328 120.250 119.914 0.012 0.000 2.287 80 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 80 V C 2.325 178.440 176.094 0.035 0.000 1.053 80 V CA 2.284 64.601 62.300 0.028 0.000 1.027 80 V CB -0.721 31.142 31.823 0.066 0.000 0.646 80 V HN 0.549 nan 8.190 nan 0.000 0.447 81 D N 0.257 120.688 120.400 0.052 0.000 2.123 81 D HA -0.147 4.493 4.640 -0.001 0.000 0.196 81 D C 2.039 178.349 176.300 0.017 0.000 0.992 81 D CA 1.275 55.297 54.000 0.037 0.000 0.833 81 D CB -0.423 40.403 40.800 0.043 0.000 0.954 81 D HN 0.417 nan 8.370 nan 0.000 0.455 82 N N 0.438 119.145 118.700 0.011 0.000 2.188 82 N HA -0.053 4.686 4.740 -0.001 0.000 0.184 82 N C 2.096 177.600 175.510 -0.010 0.000 1.018 82 N CA 0.315 53.365 53.050 -0.000 0.000 0.858 82 N CB -0.215 38.270 38.487 -0.003 0.000 0.989 82 N HN 0.295 nan 8.380 nan 0.000 0.426 83 I N 0.860 121.423 120.570 -0.012 0.000 2.179 83 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 83 I C 2.324 178.426 176.117 -0.026 0.000 1.088 83 I CA 1.089 62.374 61.300 -0.024 0.000 1.357 83 I CB -0.133 37.850 38.000 -0.028 0.000 1.051 83 I HN 0.008 nan 8.210 nan 0.000 0.409 84 K N 0.965 121.356 120.400 -0.015 0.000 2.097 84 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 84 K C 1.992 178.580 176.600 -0.020 0.000 1.049 84 K CA 1.883 58.159 56.287 -0.018 0.000 0.933 84 K CB -0.704 31.794 32.500 -0.002 0.000 0.717 84 K HN 0.178 nan 8.250 nan 0.000 0.442 85 T N 0.411 114.958 114.554 -0.012 0.000 2.746 85 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 85 T C 1.769 176.458 174.700 -0.020 0.000 1.039 85 T CA 1.475 63.568 62.100 -0.013 0.000 1.142 85 T CB -0.476 68.388 68.868 -0.007 0.000 0.866 85 T HN 0.382 nan 8.240 nan 0.000 0.444 86 A N 1.087 123.893 122.820 -0.023 0.000 1.902 86 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 86 A C 2.285 179.847 177.584 -0.038 0.000 1.181 86 A CA 1.222 53.242 52.037 -0.028 0.000 0.623 86 A CB -0.800 18.182 19.000 -0.030 0.000 0.818 86 A HN 0.477 nan 8.150 nan 0.000 0.443 87 L N -0.723 120.471 121.223 -0.048 0.000 2.093 87 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 87 L C 2.585 179.421 176.870 -0.058 0.000 1.085 87 L CA 1.089 55.889 54.840 -0.068 0.000 0.755 87 L CB -0.453 41.549 42.059 -0.095 0.000 0.904 87 L HN 0.310 nan 8.230 nan 0.000 0.435 88 E N 0.067 120.242 120.200 -0.042 0.000 2.106 88 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 88 E C 1.912 178.497 176.600 -0.025 0.000 0.984 88 E CA 0.753 57.134 56.400 -0.030 0.000 0.806 88 E CB -0.331 29.357 29.700 -0.019 0.000 0.750 88 E HN 0.453 nan 8.360 nan 0.000 0.458 89 N N 0.922 119.608 118.700 -0.023 0.000 2.104 89 N HA -0.132 4.608 4.740 -0.001 0.000 0.190 89 N C 1.637 177.134 175.510 -0.021 0.000 1.024 89 N CA 1.558 54.597 53.050 -0.019 0.000 0.853 89 N CB -0.222 38.255 38.487 -0.018 0.000 1.008 89 N HN 0.166 nan 8.380 nan 0.000 0.424 90 A N -0.211 122.592 122.820 -0.028 0.000 1.943 90 A HA 0.060 4.380 4.320 -0.001 0.000 0.213 90 A C 0.974 178.540 177.584 -0.029 0.000 1.181 90 A CA 0.971 52.991 52.037 -0.028 0.000 0.653 90 A CB 0.008 18.987 19.000 -0.035 0.000 0.833 90 A HN 0.489 nan 8.150 nan 0.000 0.451 91 c N -2.410 116.168 118.600 -0.038 0.000 3.452 91 c HA 0.521 5.091 4.570 -0.001 0.000 0.251 91 c C -3.208 170.863 174.090 -0.032 0.000 1.160 91 c CA -2.771 53.536 56.329 -0.036 0.000 1.328 91 c CB -0.209 42.269 42.510 -0.053 0.000 1.819 91 c HN 0.197 nan 8.230 nan 0.000 0.543 92 P HA 0.290 nan 4.420 nan 0.000 0.263 92 P C 1.230 178.529 177.300 -0.001 0.000 1.195 92 P CA 2.192 65.286 63.100 -0.011 0.000 0.762 92 P CB 0.293 31.990 31.700 -0.005 0.000 0.799 93 G N 1.699 110.500 108.800 0.002 0.000 2.148 93 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.254 93 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.254 93 G C 0.653 175.577 174.900 0.039 0.000 0.981 93 G CA 0.196 45.308 45.100 0.020 0.000 0.670 93 G HN 0.411 nan 8.290 nan 0.000 0.528 94 V N -0.647 119.278 119.914 0.019 0.000 2.627 94 V HA 0.202 4.322 4.120 -0.001 0.000 0.239 94 V C 1.560 177.687 176.094 0.055 0.000 1.077 94 V CA 1.261 63.593 62.300 0.054 0.000 1.103 94 V CB 0.507 32.327 31.823 -0.005 0.000 0.802 94 V HN 0.242 nan 8.190 nan 0.000 0.482 95 V N 1.616 121.446 119.914 -0.141 0.000 2.407 95 V HA 0.354 4.473 4.120 -0.001 0.000 0.278 95 V C 0.247 176.331 176.094 -0.015 0.000 1.037 95 V CA -0.375 61.768 62.300 -0.261 0.000 0.900 95 V CB 1.133 32.674 31.823 -0.470 0.000 0.983 95 V HN 0.381 nan 8.190 nan 0.000 0.459 96 S N 2.711 118.479 115.700 0.114 0.000 2.585 96 S HA 0.072 4.541 4.470 -0.001 0.000 0.273 96 S C 1.252 175.883 174.600 0.051 0.000 1.339 96 S CA -0.650 57.602 58.200 0.087 0.000 1.028 96 S CB 0.942 64.201 63.200 0.100 0.000 0.906 96 S HN 0.868 nan 8.310 nan 0.000 0.528 97 c N 1.761 120.388 118.600 0.045 0.000 2.425 97 c HA -0.099 4.471 4.570 -0.001 0.000 0.277 97 c C 3.061 177.186 174.090 0.059 0.000 1.280 97 c CA 0.990 57.346 56.329 0.045 0.000 1.744 97 c CB -1.808 40.732 42.510 0.051 0.000 1.989 97 c HN 1.053 nan 8.230 nan 0.000 0.491 98 S N 1.635 117.374 115.700 0.065 0.000 2.370 98 S HA -0.214 4.255 4.470 -0.001 0.000 0.226 98 S C 1.247 175.891 174.600 0.075 0.000 1.033 98 S CA 2.016 60.265 58.200 0.081 0.000 1.011 98 S CB -0.517 62.722 63.200 0.065 0.000 0.852 98 S HN 0.539 nan 8.310 nan 0.000 0.457 99 D N 1.282 121.721 120.400 0.065 0.000 2.183 99 D HA 0.049 4.689 4.640 -0.001 0.000 0.203 99 D C 2.114 178.430 176.300 0.026 0.000 0.969 99 D CA 0.634 54.676 54.000 0.071 0.000 0.842 99 D CB -0.553 40.357 40.800 0.183 0.000 0.957 99 D HN 0.297 nan 8.370 nan 0.000 0.484 100 V N 1.131 121.053 119.914 0.014 0.000 2.282 100 V HA -0.251 3.869 4.120 -0.001 0.000 0.249 100 V C 2.587 178.658 176.094 -0.039 0.000 1.057 100 V CA 1.317 63.606 62.300 -0.018 0.000 1.032 100 V CB -0.463 31.355 31.823 -0.009 0.000 0.645 100 V HN 0.241 nan 8.190 nan 0.000 0.447 101 L N -0.274 120.938 121.223 -0.018 0.000 2.093 101 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 101 L C 2.698 179.381 176.870 -0.312 0.000 1.085 101 L CA 1.424 56.234 54.840 -0.050 0.000 0.755 101 L CB -0.807 41.318 42.059 0.109 0.000 0.904 101 L HN 0.373 nan 8.230 nan 0.000 0.435 102 A N 0.271 122.852 122.820 -0.398 0.000 1.898 102 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 102 A C 2.253 179.690 177.584 -0.245 0.000 1.181 102 A CA 1.296 52.993 52.037 -0.568 0.000 0.620 102 A CB -0.614 18.266 19.000 -0.200 0.000 0.819 102 A HN 0.328 nan 8.150 nan 0.000 0.442 103 L N -0.754 120.382 121.223 -0.145 0.000 2.046 103 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 103 L C 3.086 179.866 176.870 -0.149 0.000 1.077 103 L CA 1.074 55.837 54.840 -0.128 0.000 0.747 103 L CB -0.509 41.505 42.059 -0.075 0.000 0.896 103 L HN 0.426 nan 8.230 nan 0.000 0.432 104 A N -0.807 121.942 122.820 -0.118 0.000 1.972 104 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 104 A C 2.498 180.039 177.584 -0.071 0.000 1.169 104 A CA 2.010 53.994 52.037 -0.089 0.000 0.635 104 A CB -0.530 18.435 19.000 -0.058 0.000 0.810 104 A HN 0.380 nan 8.150 nan 0.000 0.446 105 S N -0.607 115.056 115.700 -0.060 0.000 2.348 105 S HA -0.162 4.308 4.470 -0.001 0.000 0.221 105 S C 2.035 176.639 174.600 0.006 0.000 1.033 105 S CA 1.267 59.513 58.200 0.076 0.000 1.010 105 S CB -0.308 63.006 63.200 0.190 0.000 0.891 105 S HN 0.683 nan 8.310 nan 0.000 0.442 106 E N 1.562 121.606 120.200 -0.259 0.000 2.077 106 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 106 E C 2.173 178.438 176.600 -0.558 0.000 0.989 106 E CA 1.194 57.048 56.400 -0.911 0.000 0.800 106 E CB -0.281 28.623 29.700 -1.326 0.000 0.746 106 E HN 0.409 nan 8.360 nan 0.000 0.452 107 A N 0.608 123.231 122.820 -0.329 0.000 1.877 107 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 107 A C 2.510 180.009 177.584 -0.142 0.000 1.186 107 A CA 1.963 53.869 52.037 -0.218 0.000 0.620 107 A CB -0.647 18.263 19.000 -0.151 0.000 0.822 107 A HN 0.295 nan 8.150 nan 0.000 0.443 108 S N -0.532 115.124 115.700 -0.074 0.000 2.368 108 S HA -0.121 4.348 4.470 -0.001 0.000 0.225 108 S C 1.896 176.548 174.600 0.088 0.000 1.030 108 S CA 1.422 59.640 58.200 0.031 0.000 0.999 108 S CB -0.438 62.808 63.200 0.077 0.000 0.844 108 S HN 0.340 nan 8.310 nan 0.000 0.459 109 V N 2.361 122.258 119.914 -0.029 0.000 2.307 109 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 109 V C 2.652 178.536 176.094 -0.349 0.000 1.045 109 V CA 1.967 64.077 62.300 -0.317 0.000 1.024 109 V CB -0.996 30.523 31.823 -0.506 0.000 0.651 109 V HN 0.665 nan 8.190 nan 0.000 0.449 110 S N 0.126 115.648 115.700 -0.298 0.000 2.368 110 S HA -0.109 4.361 4.470 -0.001 0.000 0.224 110 S C 1.983 176.511 174.600 -0.121 0.000 1.029 110 S CA 1.242 59.299 58.200 -0.239 0.000 0.988 110 S CB -0.685 62.364 63.200 -0.251 0.000 0.838 110 S HN 0.475 nan 8.310 nan 0.000 0.462 111 L N 1.314 122.489 121.223 -0.079 0.000 2.127 111 L HA -0.026 4.314 4.340 -0.001 0.000 0.211 111 L C 2.792 179.681 176.870 0.032 0.000 1.089 111 L CA 1.174 56.002 54.840 -0.021 0.000 0.757 111 L CB -0.589 41.463 42.059 -0.011 0.000 0.899 111 L HN 0.492 nan 8.230 nan 0.000 0.434 112 A N -0.789 122.076 122.820 0.075 0.000 2.238 112 A HA 0.331 4.651 4.320 -0.001 0.000 0.208 112 A C 1.651 179.310 177.584 0.126 0.000 1.177 112 A CA 0.719 52.852 52.037 0.160 0.000 0.804 112 A CB -0.351 18.865 19.000 0.360 0.000 0.823 112 A HN 0.525 nan 8.150 nan 0.000 0.482 113 G N -2.151 106.682 108.800 0.056 0.000 2.159 113 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.227 113 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.227 113 G C 0.724 175.662 174.900 0.064 0.000 0.986 113 G CA 0.183 45.334 45.100 0.085 0.000 0.651 113 G HN 1.282 nan 8.290 nan 0.000 0.523 114 G N 0.187 108.880 108.800 -0.179 0.000 2.563 114 G HA2 0.683 4.643 3.960 -0.001 0.000 0.283 114 G HA3 0.683 4.643 3.960 -0.001 0.000 0.283 114 G C -1.661 172.819 174.900 -0.700 0.000 1.309 114 G CA -0.458 44.214 45.100 -0.714 0.000 1.022 114 G HN 0.270 nan 8.290 nan 0.000 0.501 115 P HA 0.197 nan 4.420 nan 0.000 0.272 115 P C -0.349 176.864 177.300 -0.145 0.000 1.230 115 P CA -0.177 62.715 63.100 -0.347 0.000 0.788 115 P CB 1.175 32.731 31.700 -0.240 0.000 0.949 116 S N 0.714 116.380 115.700 -0.056 0.000 2.654 116 S HA 0.692 5.161 4.470 -0.001 0.000 0.283 116 S C -0.509 174.170 174.600 0.132 0.000 1.180 116 S CA -0.270 57.866 58.200 -0.107 0.000 1.021 116 S CB 0.351 63.485 63.200 -0.110 0.000 1.018 116 S HN 0.690 nan 8.310 nan 0.000 0.532 117 W N -0.937 120.316 121.300 -0.077 0.000 3.005 117 W HA 0.549 5.209 4.660 -0.000 0.000 0.343 117 W C -1.508 174.989 176.519 -0.038 0.000 1.243 117 W CA -0.905 56.408 57.345 -0.054 0.000 1.186 117 W CB 0.062 29.487 29.460 -0.058 0.000 1.453 117 W HN 0.338 nan 8.180 nan 0.000 0.575 118 T N 2.730 117.428 114.554 0.240 0.000 2.739 118 T HA 0.353 4.703 4.350 -0.001 0.000 0.298 118 T C -0.134 174.690 174.700 0.207 0.000 0.929 118 T CA -0.235 61.942 62.100 0.128 0.000 1.014 118 T CB 0.124 69.054 68.868 0.104 0.000 0.914 118 T HN 0.382 nan 8.240 nan 0.000 0.509 119 V N 5.974 125.941 119.914 0.088 0.000 2.572 119 V HA 0.205 4.325 4.120 -0.001 0.000 0.291 119 V C 0.555 176.709 176.094 0.101 0.000 1.039 119 V CA -0.447 61.928 62.300 0.126 0.000 1.055 119 V CB 0.393 32.216 31.823 0.001 0.000 0.969 119 V HN 0.702 nan 8.190 nan 0.000 0.482 120 L N 6.212 127.499 121.223 0.107 0.000 2.334 120 L HA 0.632 4.972 4.340 -0.001 0.000 0.277 120 L C -0.283 176.592 176.870 0.008 0.000 1.075 120 L CA -0.264 54.606 54.840 0.051 0.000 0.804 120 L CB 1.161 43.245 42.059 0.043 0.000 1.174 120 L HN 0.461 nan 8.230 nan 0.000 0.438 121 L N 0.837 122.021 121.223 -0.064 0.000 2.322 121 L HA 0.729 5.068 4.340 -0.001 0.000 0.252 121 L C 0.626 177.175 176.870 -0.536 0.000 1.055 121 L CA -0.459 54.265 54.840 -0.193 0.000 0.849 121 L CB 1.950 43.938 42.059 -0.118 0.000 1.446 121 L HN 0.768 nan 8.230 nan 0.000 0.416 122 G N 0.172 108.352 108.800 -1.034 0.000 2.168 122 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.197 122 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.197 122 G C 0.116 174.607 174.900 -0.682 0.000 0.997 122 G CA -0.535 43.569 45.100 -1.658 0.000 0.658 122 G HN 0.465 nan 8.290 nan 0.000 0.513 123 R N 0.299 120.586 120.500 -0.356 0.000 2.643 123 R HA 0.606 4.946 4.340 -0.001 0.000 0.270 123 R C 0.685 176.924 176.300 -0.101 0.000 1.061 123 R CA 0.156 56.163 56.100 -0.156 0.000 1.107 123 R CB 0.533 30.801 30.300 -0.054 0.000 0.999 123 R HN 0.298 nan 8.270 nan 0.000 0.460 124 R N 0.663 121.133 120.500 -0.049 0.000 2.832 124 R HA 0.256 4.595 4.340 -0.001 0.000 0.271 124 R C -0.930 175.377 176.300 0.013 0.000 0.996 124 R CA -0.961 55.136 56.100 -0.004 0.000 0.977 124 R CB 1.325 31.626 30.300 0.003 0.000 1.168 124 R HN 0.510 nan 8.270 nan 0.000 0.482 125 D N 0.925 121.341 120.400 0.026 0.000 2.210 125 D HA 0.093 4.733 4.640 -0.001 0.000 0.249 125 D C 0.088 176.401 176.300 0.022 0.000 1.078 125 D CA -0.092 53.925 54.000 0.029 0.000 0.875 125 D CB 1.605 42.426 40.800 0.035 0.000 1.175 125 D HN 0.486 nan 8.370 nan 0.000 0.440 126 S N 1.498 117.210 115.700 0.020 0.000 2.589 126 S HA 0.080 4.550 4.470 -0.001 0.000 0.265 126 S C 0.983 175.590 174.600 0.012 0.000 1.342 126 S CA -0.568 57.640 58.200 0.013 0.000 1.005 126 S CB 0.796 64.003 63.200 0.012 0.000 0.909 126 S HN 0.354 nan 8.310 nan 0.000 0.555 127 L N 1.058 122.286 121.223 0.008 0.000 2.607 127 L HA 0.241 4.581 4.340 -0.001 0.000 0.228 127 L C 1.087 177.959 176.870 0.002 0.000 1.123 127 L CA 0.521 55.365 54.840 0.006 0.000 0.890 127 L CB -1.579 40.483 42.059 0.006 0.000 1.103 127 L HN 1.069 nan 8.230 nan 0.000 0.468 128 T N -3.153 111.402 114.554 0.002 0.000 2.864 128 T HA 0.804 5.154 4.350 -0.001 0.000 0.299 128 T C -0.557 174.142 174.700 -0.001 0.000 1.166 128 T CA -0.581 61.519 62.100 -0.001 0.000 1.007 128 T CB 2.953 71.820 68.868 -0.002 0.000 1.219 128 T HN 0.025 nan 8.240 nan 0.000 0.506 129 A N 1.012 123.829 122.820 -0.005 0.000 2.354 129 A HA 0.832 5.152 4.320 -0.001 0.000 0.321 129 A C -0.395 177.185 177.584 -0.007 0.000 1.125 129 A CA -0.867 51.167 52.037 -0.005 0.000 0.799 129 A CB 1.276 20.269 19.000 -0.011 0.000 1.293 129 A HN 0.796 nan 8.150 nan 0.000 0.452 130 N N 1.443 120.138 118.700 -0.007 0.000 2.790 130 N HA 0.146 4.886 4.740 -0.001 0.000 0.256 130 N C 0.370 175.873 175.510 -0.012 0.000 1.409 130 N CA -0.404 52.640 53.050 -0.009 0.000 0.799 130 N CB 0.459 38.940 38.487 -0.010 0.000 1.170 130 N HN 0.644 nan 8.380 nan 0.000 0.507 131 L N 1.893 123.109 121.223 -0.012 0.000 2.012 131 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 131 L C 1.887 178.749 176.870 -0.013 0.000 1.073 131 L CA 2.055 56.886 54.840 -0.013 0.000 0.748 131 L CB -0.142 41.909 42.059 -0.012 0.000 0.891 131 L HN 0.445 nan 8.230 nan 0.000 0.431 132 A N -0.211 122.604 122.820 -0.008 0.000 1.933 132 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 132 A C 2.283 179.865 177.584 -0.004 0.000 1.175 132 A CA 1.606 53.640 52.037 -0.005 0.000 0.628 132 A CB -1.466 17.534 19.000 -0.001 0.000 0.814 132 A HN 0.578 nan 8.150 nan 0.000 0.444 133 G N -0.697 108.099 108.800 -0.007 0.000 2.422 133 G HA2 0.057 4.017 3.960 -0.001 0.000 0.218 133 G HA3 0.057 4.017 3.960 -0.001 0.000 0.218 133 G C 1.688 176.578 174.900 -0.017 0.000 1.140 133 G CA 1.264 46.360 45.100 -0.007 0.000 0.775 133 G HN 0.774 nan 8.290 nan 0.000 0.545 134 A N 1.362 124.163 122.820 -0.032 0.000 1.933 134 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 134 A C 2.250 179.797 177.584 -0.062 0.000 1.175 134 A CA 1.820 53.816 52.037 -0.068 0.000 0.628 134 A CB -0.399 18.554 19.000 -0.079 0.000 0.814 134 A HN 0.336 nan 8.150 nan 0.000 0.444 135 N N 0.268 118.950 118.700 -0.030 0.000 2.309 135 N HA -0.101 4.639 4.740 -0.001 0.000 0.182 135 N C 1.834 177.348 175.510 0.007 0.000 1.018 135 N CA 1.698 54.739 53.050 -0.014 0.000 0.876 135 N CB -0.225 38.260 38.487 -0.003 0.000 0.972 135 N HN 0.654 nan 8.380 nan 0.000 0.434 136 S N -2.009 113.701 115.700 0.017 0.000 2.503 136 S HA 0.245 4.715 4.470 -0.001 0.000 0.215 136 S C 1.749 176.392 174.600 0.072 0.000 1.003 136 S CA -0.082 58.145 58.200 0.045 0.000 0.910 136 S CB 0.403 63.630 63.200 0.045 0.000 0.790 136 S HN -0.008 nan 8.310 nan 0.000 0.514 137 S N 0.812 116.544 115.700 0.053 0.000 2.497 137 S HA 0.420 4.890 4.470 -0.001 0.000 0.221 137 S C 0.103 174.790 174.600 0.145 0.000 1.037 137 S CA -0.218 58.034 58.200 0.088 0.000 0.920 137 S CB -0.020 63.206 63.200 0.043 0.000 0.800 137 S HN 0.312 nan 8.310 nan 0.000 0.505 138 I N 4.188 124.780 120.570 0.037 0.000 2.371 138 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 138 I C -2.291 173.859 176.117 0.057 0.000 1.028 138 I CA -3.677 57.588 61.300 -0.058 0.000 1.345 138 I CB 0.038 37.818 38.000 -0.367 0.000 1.407 138 I HN -0.027 nan 8.210 nan 0.000 0.501 139 P HA 0.098 nan 4.420 nan 0.000 0.272 139 P C -0.384 177.037 177.300 0.202 0.000 1.223 139 P CA -0.320 62.923 63.100 0.239 0.000 0.784 139 P CB 0.831 32.755 31.700 0.374 0.000 0.923 140 S N 2.019 117.829 115.700 0.183 0.000 2.565 140 S HA 0.426 4.895 4.470 -0.001 0.000 0.290 140 S C -1.596 173.114 174.600 0.184 0.000 1.150 140 S CA -1.880 56.417 58.200 0.162 0.000 1.058 140 S CB 0.857 64.130 63.200 0.123 0.000 1.032 140 S HN 0.259 nan 8.310 nan 0.000 0.510 141 P HA 0.004 nan 4.420 nan 0.000 0.230 141 P C 0.920 178.328 177.300 0.179 0.000 1.158 141 P CA 0.669 63.887 63.100 0.197 0.000 0.769 141 P CB -0.352 31.465 31.700 0.195 0.000 0.807 142 I N -4.323 116.341 120.570 0.157 0.000 3.928 142 I HA 0.319 4.489 4.170 -0.001 0.000 0.335 142 I C 0.430 176.623 176.117 0.125 0.000 1.325 142 I CA -1.096 60.293 61.300 0.148 0.000 1.107 142 I CB -0.967 37.109 38.000 0.127 0.000 1.014 142 I HN -0.278 nan 8.210 nan 0.000 0.400 143 E N 1.994 122.273 120.200 0.131 0.000 2.398 143 E HA 0.195 4.544 4.350 -0.001 0.000 0.263 143 E C 0.403 177.075 176.600 0.120 0.000 1.046 143 E CA -0.013 56.460 56.400 0.120 0.000 0.908 143 E CB 0.710 30.497 29.700 0.144 0.000 0.963 143 E HN 0.472 nan 8.360 nan 0.000 0.431 144 S N 2.275 118.034 115.700 0.098 0.000 2.579 144 S HA -0.050 4.420 4.470 -0.001 0.000 0.275 144 S C 1.079 175.740 174.600 0.102 0.000 1.345 144 S CA -0.624 57.632 58.200 0.092 0.000 1.031 144 S CB 0.726 63.967 63.200 0.067 0.000 0.892 144 S HN 0.555 nan 8.310 nan 0.000 0.529 145 L N 3.688 124.965 121.223 0.090 0.000 2.043 145 L HA -0.118 4.222 4.340 -0.001 0.000 0.212 145 L C 2.713 179.637 176.870 0.090 0.000 1.075 145 L CA 2.791 57.679 54.840 0.081 0.000 0.752 145 L CB -1.451 40.643 42.059 0.058 0.000 0.891 145 L HN 1.017 nan 8.230 nan 0.000 0.432 146 S N -1.088 114.663 115.700 0.085 0.000 2.382 146 S HA -0.160 4.309 4.470 -0.001 0.000 0.228 146 S C 1.831 176.521 174.600 0.150 0.000 1.027 146 S CA 1.280 59.541 58.200 0.101 0.000 0.991 146 S CB -0.796 62.447 63.200 0.071 0.000 0.823 146 S HN 0.559 nan 8.310 nan 0.000 0.469 147 N N 1.828 120.613 118.700 0.141 0.000 2.250 147 N HA 0.216 4.956 4.740 -0.001 0.000 0.181 147 N C 1.662 177.337 175.510 0.275 0.000 1.017 147 N CA 1.104 54.267 53.050 0.188 0.000 0.866 147 N CB -0.537 38.024 38.487 0.125 0.000 0.985 147 N HN 0.485 nan 8.380 nan 0.000 0.429 148 I N 0.579 121.290 120.570 0.235 0.000 2.226 148 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 148 I C 1.839 178.157 176.117 0.335 0.000 1.100 148 I CA 1.063 62.539 61.300 0.294 0.000 1.374 148 I CB -0.591 37.533 38.000 0.208 0.000 1.057 148 I HN 0.090 nan 8.210 nan 0.000 0.413 149 T N 1.083 115.765 114.554 0.214 0.000 2.665 149 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 149 T C 1.700 176.561 174.700 0.268 0.000 1.035 149 T CA 1.765 63.977 62.100 0.187 0.000 1.151 149 T CB -0.529 68.412 68.868 0.122 0.000 0.862 149 T HN 0.307 nan 8.240 nan 0.000 0.438 150 F N 1.928 121.973 119.950 0.159 0.000 2.095 150 F HA -0.098 4.429 4.527 0.000 0.000 0.298 150 F C 2.210 178.117 175.800 0.177 0.000 1.104 150 F CA 1.389 59.473 58.000 0.140 0.000 1.232 150 F CB -0.160 38.901 39.000 0.102 0.000 0.987 150 F HN -0.004 nan 8.300 nan 0.000 0.475 151 K N -0.755 119.824 120.400 0.298 0.000 2.097 151 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 151 K C 1.997 178.703 176.600 0.176 0.000 1.050 151 K CA 1.573 57.993 56.287 0.222 0.000 0.938 151 K CB -0.457 32.279 32.500 0.393 0.000 0.718 151 K HN 0.218 nan 8.250 nan 0.000 0.442 152 F N 1.324 121.371 119.950 0.162 0.000 2.134 152 F HA -0.238 4.289 4.527 -0.001 0.000 0.299 152 F C 2.818 178.564 175.800 -0.090 0.000 1.097 152 F CA 1.685 59.760 58.000 0.125 0.000 1.264 152 F CB -0.782 38.327 39.000 0.181 0.000 1.001 152 F HN 0.067 nan 8.300 nan 0.000 0.479 153 S N 0.064 115.788 115.700 0.040 0.000 2.382 153 S HA -0.170 4.300 4.470 -0.001 0.000 0.228 153 S C 2.204 176.653 174.600 -0.251 0.000 1.027 153 S CA 0.845 58.985 58.200 -0.101 0.000 0.991 153 S CB -1.011 62.125 63.200 -0.106 0.000 0.823 153 S HN 0.250 nan 8.310 nan 0.000 0.469 154 A N 1.377 123.953 122.820 -0.408 0.000 2.067 154 A HA 0.120 4.439 4.320 -0.001 0.000 0.219 154 A C 2.300 179.699 177.584 -0.309 0.000 1.158 154 A CA 1.468 53.263 52.037 -0.404 0.000 0.661 154 A CB -0.812 17.910 19.000 -0.463 0.000 0.801 154 A HN 1.188 nan 8.150 nan 0.000 0.452 155 V N -4.751 114.935 119.914 -0.381 0.000 3.660 155 V HA 0.561 4.681 4.120 -0.001 0.000 0.276 155 V C 1.157 177.062 176.094 -0.315 0.000 1.317 155 V CA 0.616 62.652 62.300 -0.439 0.000 1.097 155 V CB -0.564 30.758 31.823 -0.836 0.000 0.863 155 V HN 1.435 nan 8.190 nan 0.000 0.438 156 G N 0.737 109.403 108.800 -0.223 0.000 2.173 156 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.174 156 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.174 156 G C -0.491 174.363 174.900 -0.077 0.000 1.025 156 G CA 0.070 45.091 45.100 -0.133 0.000 0.706 156 G HN 0.541 nan 8.290 nan 0.000 0.499 157 L N 0.682 121.891 121.223 -0.024 0.000 2.365 157 L HA 0.574 4.914 4.340 -0.001 0.000 0.273 157 L C 0.337 177.311 176.870 0.172 0.000 1.000 157 L CA -1.313 53.594 54.840 0.111 0.000 0.819 157 L CB 1.794 43.999 42.059 0.243 0.000 1.284 157 L HN 0.359 nan 8.230 nan 0.000 0.418 158 N N -0.217 118.561 118.700 0.128 0.000 2.593 158 N HA 0.273 5.012 4.740 -0.001 0.000 0.304 158 N C 0.575 176.132 175.510 0.080 0.000 1.296 158 N CA -0.613 52.492 53.050 0.091 0.000 0.950 158 N CB 0.076 38.594 38.487 0.052 0.000 1.127 158 N HN 0.397 nan 8.380 nan 0.000 0.587 159 T N -0.297 114.281 114.554 0.041 0.000 2.821 159 T HA -0.055 4.294 4.350 -0.001 0.000 0.267 159 T C 1.244 175.954 174.700 0.016 0.000 1.046 159 T CA 1.037 63.140 62.100 0.006 0.000 1.139 159 T CB -0.440 68.430 68.868 0.004 0.000 0.871 159 T HN 0.421 nan 8.240 nan 0.000 0.454 160 N N 1.558 120.283 118.700 0.042 0.000 2.120 160 N HA -0.100 4.640 4.740 -0.001 0.000 0.188 160 N C 1.603 177.189 175.510 0.127 0.000 1.024 160 N CA 1.114 54.210 53.050 0.077 0.000 0.852 160 N CB -0.421 38.112 38.487 0.078 0.000 1.003 160 N HN 0.416 nan 8.380 nan 0.000 0.424 161 D N 1.156 121.621 120.400 0.108 0.000 2.117 161 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 161 D C 2.048 178.428 176.300 0.133 0.000 0.987 161 D CA 0.282 54.364 54.000 0.137 0.000 0.829 161 D CB -0.286 40.618 40.800 0.172 0.000 0.961 161 D HN 0.120 nan 8.370 nan 0.000 0.460 162 L N 1.451 122.660 121.223 -0.024 0.000 1.990 162 L HA -0.162 4.177 4.340 -0.001 0.000 0.213 162 L C 2.247 179.046 176.870 -0.119 0.000 1.072 162 L CA 1.555 56.142 54.840 -0.422 0.000 0.755 162 L CB -0.852 40.829 42.059 -0.631 0.000 0.889 162 L HN -0.090 nan 8.230 nan 0.000 0.432 163 V N 0.651 120.599 119.914 0.056 0.000 2.358 163 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 163 V C 3.045 179.452 176.094 0.521 0.000 1.047 163 V CA 1.449 63.898 62.300 0.250 0.000 1.035 163 V CB -1.254 30.681 31.823 0.187 0.000 0.658 163 V HN 0.592 nan 8.190 nan 0.000 0.452 164 A N 0.028 123.176 122.820 0.547 0.000 1.865 164 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 164 A C 2.207 180.154 177.584 0.605 0.000 1.191 164 A CA 1.912 54.334 52.037 0.641 0.000 0.623 164 A CB -0.607 18.623 19.000 0.385 0.000 0.826 164 A HN 0.495 nan 8.150 nan 0.000 0.444 165 L N -0.349 121.051 121.223 0.295 0.000 2.201 165 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 165 L C 2.649 179.573 176.870 0.090 0.000 1.105 165 L CA 1.072 56.025 54.840 0.187 0.000 0.775 165 L CB -0.326 41.778 42.059 0.074 0.000 0.913 165 L HN 0.301 nan 8.230 nan 0.000 0.440 166 S N 0.233 115.924 115.700 -0.015 0.000 2.440 166 S HA -0.129 4.341 4.470 -0.001 0.000 0.238 166 S C 1.973 176.151 174.600 -0.703 0.000 1.010 166 S CA 1.101 59.099 58.200 -0.336 0.000 0.972 166 S CB -0.428 62.705 63.200 -0.112 0.000 0.774 166 S HN 0.629 nan 8.310 nan 0.000 0.501 167 G N 0.927 109.565 108.800 -0.270 0.000 2.586 167 G HA2 0.036 3.995 3.960 -0.001 0.000 0.215 167 G HA3 0.036 3.995 3.960 -0.001 0.000 0.215 167 G C 1.311 175.915 174.900 -0.495 0.000 1.128 167 G CA 0.634 45.366 45.100 -0.614 0.000 0.774 167 G HN 0.554 nan 8.290 nan 0.000 0.543 168 A N 0.159 122.905 122.820 -0.125 0.000 2.125 168 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 168 A C 1.708 179.307 177.584 0.025 0.000 1.156 168 A CA 0.903 52.969 52.037 0.047 0.000 0.671 168 A CB -0.657 18.556 19.000 0.354 0.000 0.794 168 A HN 0.632 nan 8.150 nan 0.000 0.459 169 H N -1.525 117.305 119.070 -0.400 0.000 2.556 169 H HA 0.006 4.562 4.556 -0.001 0.000 0.273 169 H C 1.756 176.919 175.328 -0.275 0.000 1.030 169 H CA 0.444 56.308 56.048 -0.306 0.000 1.156 169 H CB 0.111 29.657 29.762 -0.361 0.000 1.326 169 H HN 0.444 nan 8.280 nan 0.000 0.609 170 T N 0.845 115.201 114.554 -0.332 0.000 3.072 170 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 170 T C -0.048 174.613 174.700 -0.064 0.000 1.127 170 T CA 0.349 62.281 62.100 -0.280 0.000 1.107 170 T CB -0.116 68.366 68.868 -0.643 0.000 0.910 170 T HN 0.309 nan 8.240 nan 0.000 0.513 171 F N -1.432 118.471 119.950 -0.078 0.000 2.692 171 F HA 0.737 5.264 4.527 -0.001 0.000 0.320 171 F C 0.260 176.069 175.800 0.014 0.000 1.123 171 F CA -1.983 56.014 58.000 -0.005 0.000 0.961 171 F CB 0.751 39.781 39.000 0.050 0.000 1.383 171 F HN 0.126 nan 8.300 nan 0.000 0.483 172 G N 1.349 110.200 108.800 0.086 0.000 2.728 172 G HA2 0.188 4.147 3.960 -0.001 0.000 0.294 172 G HA3 0.188 4.147 3.960 -0.001 0.000 0.294 172 G C -1.349 173.549 174.900 -0.004 0.000 1.342 172 G CA -0.741 44.335 45.100 -0.039 0.000 0.866 172 G HN 0.886 nan 8.290 nan 0.000 0.534 173 R N -0.506 119.981 120.500 -0.022 0.000 2.888 173 R HA 0.919 5.259 4.340 -0.001 0.000 0.266 173 R C -0.023 176.282 176.300 0.010 0.000 1.020 173 R CA -0.169 55.931 56.100 -0.001 0.000 0.963 173 R CB 1.617 31.920 30.300 0.006 0.000 1.197 173 R HN 1.980 nan 8.270 nan 0.000 0.481 174 A N 1.214 124.073 122.820 0.065 0.000 2.515 174 A HA 0.601 4.920 4.320 -0.001 0.000 0.298 174 A C -0.624 177.093 177.584 0.222 0.000 1.059 174 A CA -0.949 51.168 52.037 0.132 0.000 0.698 174 A CB 1.622 20.723 19.000 0.169 0.000 1.289 174 A HN 0.748 nan 8.150 nan 0.000 0.404 175 R N 0.414 120.995 120.500 0.135 0.000 2.500 175 R HA 0.479 4.819 4.340 -0.001 0.000 0.277 175 R C 0.491 176.662 176.300 -0.215 0.000 1.026 175 R CA -0.115 56.008 56.100 0.038 0.000 1.058 175 R CB 0.332 30.629 30.300 -0.005 0.000 1.078 175 R HN 0.521 nan 8.270 nan 0.000 0.509 176 c N 1.884 120.272 118.600 -0.354 0.000 2.375 176 c HA -0.159 4.411 4.570 -0.001 0.000 0.274 176 c C 2.728 176.402 174.090 -0.692 0.000 1.190 176 c CA 1.780 57.637 56.329 -0.787 0.000 1.775 176 c CB -1.534 40.798 42.510 -0.298 0.000 2.067 176 c HN 1.082 nan 8.230 nan 0.000 0.463 177 G N 0.014 108.626 108.800 -0.312 0.000 2.479 177 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.220 177 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.220 177 G C 1.423 176.235 174.900 -0.147 0.000 1.115 177 G CA 1.464 46.456 45.100 -0.180 0.000 0.757 177 G HN 0.664 nan 8.290 nan 0.000 0.560 178 V N -2.125 117.698 119.914 -0.152 0.000 3.647 178 V HA 0.426 4.545 4.120 -0.001 0.000 0.279 178 V C 1.458 177.612 176.094 0.100 0.000 1.314 178 V CA 0.612 62.920 62.300 0.012 0.000 1.125 178 V CB -0.782 31.095 31.823 0.090 0.000 0.907 178 V HN 0.379 nan 8.190 nan 0.000 0.434 179 F N 0.707 120.696 119.950 0.065 0.000 2.838 179 F HA 0.473 4.999 4.527 -0.001 0.000 0.329 179 F C 1.280 177.125 175.800 0.075 0.000 1.116 179 F CA -0.290 57.748 58.000 0.064 0.000 1.155 179 F CB -1.068 37.951 39.000 0.031 0.000 1.106 179 F HN 0.147 nan 8.300 nan 0.000 0.538 180 N N 1.564 120.191 118.700 -0.121 0.000 2.459 180 N HA -0.217 4.523 4.740 -0.001 0.000 0.181 180 N C 1.184 176.795 175.510 0.169 0.000 1.046 180 N CA 1.498 54.563 53.050 0.025 0.000 0.904 180 N CB -1.033 37.435 38.487 -0.033 0.000 0.964 180 N HN 0.503 nan 8.380 nan 0.000 0.444 181 N N 1.606 120.411 118.700 0.174 0.000 2.272 181 N HA -0.214 4.526 4.740 -0.001 0.000 0.185 181 N C 1.240 176.962 175.510 0.354 0.000 1.014 181 N CA 1.092 54.287 53.050 0.242 0.000 0.870 181 N CB -0.468 38.147 38.487 0.214 0.000 0.975 181 N HN 0.348 nan 8.380 nan 0.000 0.433 182 R N -0.362 120.300 120.500 0.271 0.000 2.235 182 R HA 0.177 4.517 4.340 -0.001 0.000 0.213 182 R C 1.727 178.013 176.300 -0.023 0.000 1.059 182 R CA 0.630 56.783 56.100 0.088 0.000 0.997 182 R CB -0.055 30.243 30.300 -0.004 0.000 0.884 182 R HN 0.328 nan 8.270 nan 0.000 0.462 183 L N -1.494 119.712 121.223 -0.028 0.000 2.408 183 L HA 0.138 4.477 4.340 -0.001 0.000 0.215 183 L C 1.056 177.515 176.870 -0.685 0.000 1.081 183 L CA 0.716 55.327 54.840 -0.382 0.000 0.840 183 L CB 0.125 41.895 42.059 -0.482 0.000 1.002 183 L HN 0.074 nan 8.230 nan 0.000 0.468 184 F N -1.848 118.155 119.950 0.089 0.000 2.347 184 F HA 0.224 4.751 4.527 -0.001 0.000 0.266 184 F C 0.921 176.773 175.800 0.086 0.000 0.884 184 F CA -0.322 57.720 58.000 0.071 0.000 1.123 184 F CB 0.292 39.325 39.000 0.055 0.000 1.098 184 F HN -0.143 nan 8.300 nan 0.000 0.803 185 N N 0.460 119.347 118.700 0.311 0.000 2.762 185 N HA 0.100 4.840 4.740 -0.001 0.000 0.252 185 N C -1.585 174.060 175.510 0.226 0.000 1.269 185 N CA -0.328 52.852 53.050 0.216 0.000 0.799 185 N CB 0.097 38.679 38.487 0.158 0.000 1.173 185 N HN -0.004 nan 8.380 nan 0.000 0.516 186 F N 3.154 123.145 119.950 0.068 0.000 2.502 186 F HA 0.208 4.735 4.527 -0.000 0.000 0.371 186 F C 1.266 177.094 175.800 0.046 0.000 1.083 186 F CA 0.120 58.153 58.000 0.055 0.000 1.174 186 F CB 0.324 39.347 39.000 0.038 0.000 1.096 186 F HN 0.465 nan 8.300 nan 0.000 0.545 187 S N 4.818 120.287 115.700 -0.386 0.000 3.410 187 S HA -0.183 4.287 4.470 -0.001 0.000 0.369 187 S C 1.158 175.648 174.600 -0.184 0.000 0.961 187 S CA 1.182 59.162 58.200 -0.367 0.000 1.248 187 S CB -1.715 61.102 63.200 -0.638 0.000 0.914 187 S HN 2.222 nan 8.310 nan 0.000 0.497 188 G N -0.210 108.547 108.800 -0.072 0.000 2.148 188 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.254 188 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.254 188 G C 0.647 175.546 174.900 -0.003 0.000 0.981 188 G CA 1.029 46.113 45.100 -0.026 0.000 0.670 188 G HN 1.603 nan 8.290 nan 0.000 0.528 189 T N -2.816 111.749 114.554 0.018 0.000 3.065 189 T HA 0.427 4.777 4.350 -0.001 0.000 0.252 189 T C 2.459 177.200 174.700 0.069 0.000 1.099 189 T CA 1.588 63.718 62.100 0.049 0.000 1.063 189 T CB 0.335 69.259 68.868 0.092 0.000 0.948 189 T HN 2.147 nan 8.240 nan 0.000 0.506 190 G N 1.131 109.979 108.800 0.080 0.000 2.205 190 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.261 190 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.261 190 G C -0.115 174.845 174.900 0.100 0.000 0.980 190 G CA 0.117 45.266 45.100 0.082 0.000 0.632 190 G HN 0.713 nan 8.290 nan 0.000 0.533 191 N N 0.455 119.225 118.700 0.117 0.000 2.321 191 N HA 0.622 5.361 4.740 -0.001 0.000 0.290 191 N C -2.950 172.636 175.510 0.126 0.000 1.212 191 N CA -1.825 51.287 53.050 0.104 0.000 0.767 191 N CB 2.472 41.005 38.487 0.078 0.000 1.494 191 N HN -0.022 nan 8.380 nan 0.000 0.479 192 P HA -0.033 nan 4.420 nan 0.000 0.271 192 P C -0.839 176.419 177.300 -0.069 0.000 1.244 192 P CA -0.020 63.072 63.100 -0.014 0.000 0.793 192 P CB 0.371 32.008 31.700 -0.104 0.000 0.984 193 D N 1.703 121.904 120.400 -0.331 0.000 2.412 193 D HA -0.003 4.637 4.640 -0.001 0.000 0.257 193 D C -1.341 174.756 176.300 -0.338 0.000 1.217 193 D CA -1.710 51.851 54.000 -0.732 0.000 0.897 193 D CB 0.175 40.224 40.800 -1.252 0.000 1.132 193 D HN 0.178 nan 8.370 nan 0.000 0.493 194 P HA -0.076 nan 4.420 nan 0.000 0.237 194 P C 0.861 178.096 177.300 -0.109 0.000 1.178 194 P CA 0.743 63.780 63.100 -0.105 0.000 0.766 194 P CB -0.086 31.590 31.700 -0.039 0.000 0.876 195 T N -3.481 110.983 114.554 -0.150 0.000 3.129 195 T HA 0.100 4.450 4.350 -0.001 0.000 0.251 195 T C 0.737 175.367 174.700 -0.115 0.000 1.117 195 T CA -0.307 61.732 62.100 -0.101 0.000 1.034 195 T CB -0.381 68.440 68.868 -0.078 0.000 0.968 195 T HN -0.083 nan 8.240 nan 0.000 0.526 196 L N 3.179 124.309 121.223 -0.156 0.000 2.264 196 L HA 0.439 4.779 4.340 -0.001 0.000 0.289 196 L C -0.073 176.726 176.870 -0.118 0.000 1.044 196 L CA -0.506 54.246 54.840 -0.146 0.000 0.807 196 L CB 0.419 42.372 42.059 -0.176 0.000 1.192 196 L HN 0.220 nan 8.230 nan 0.000 0.425 197 N N 3.046 121.682 118.700 -0.106 0.000 2.292 197 N HA -0.104 4.635 4.740 -0.001 0.000 0.258 197 N C 0.589 176.048 175.510 -0.086 0.000 1.261 197 N CA 0.587 53.585 53.050 -0.088 0.000 0.845 197 N CB 0.920 39.352 38.487 -0.091 0.000 1.064 197 N HN 0.727 nan 8.380 nan 0.000 0.471 198 S N 2.505 118.163 115.700 -0.070 0.000 2.442 198 S HA -0.100 4.370 4.470 -0.001 0.000 0.236 198 S C 1.617 176.180 174.600 -0.062 0.000 1.007 198 S CA 1.256 59.416 58.200 -0.066 0.000 0.965 198 S CB -0.021 63.150 63.200 -0.049 0.000 0.773 198 S HN 0.700 nan 8.310 nan 0.000 0.504 199 T N 2.306 116.824 114.554 -0.060 0.000 2.809 199 T HA 0.071 4.420 4.350 -0.001 0.000 0.260 199 T C 1.746 176.409 174.700 -0.063 0.000 1.039 199 T CA 0.737 62.804 62.100 -0.054 0.000 1.141 199 T CB -0.350 68.488 68.868 -0.050 0.000 0.869 199 T HN 0.199 nan 8.240 nan 0.000 0.437 200 L N 1.495 122.670 121.223 -0.079 0.000 2.083 200 L HA 0.053 4.392 4.340 -0.001 0.000 0.209 200 L C 2.152 178.964 176.870 -0.096 0.000 1.083 200 L CA 1.360 56.144 54.840 -0.094 0.000 0.752 200 L CB -0.923 41.064 42.059 -0.120 0.000 0.899 200 L HN 0.182 nan 8.230 nan 0.000 0.433 201 L N -0.968 120.194 121.223 -0.103 0.000 1.990 201 L HA -0.251 4.089 4.340 -0.001 0.000 0.213 201 L C 2.692 179.501 176.870 -0.101 0.000 1.072 201 L CA 2.374 57.144 54.840 -0.117 0.000 0.755 201 L CB -1.164 40.820 42.059 -0.125 0.000 0.889 201 L HN 0.453 nan 8.230 nan 0.000 0.432 202 S N -1.855 113.802 115.700 -0.072 0.000 2.383 202 S HA -0.190 4.280 4.470 -0.001 0.000 0.227 202 S C 1.907 176.494 174.600 -0.022 0.000 1.026 202 S CA 1.658 59.831 58.200 -0.045 0.000 0.981 202 S CB -0.563 62.620 63.200 -0.028 0.000 0.818 202 S HN 0.698 nan 8.310 nan 0.000 0.472 203 T N 2.956 117.495 114.554 -0.025 0.000 2.665 203 T HA -0.081 4.269 4.350 -0.001 0.000 0.268 203 T C 1.690 176.399 174.700 0.014 0.000 1.035 203 T CA 1.787 63.881 62.100 -0.010 0.000 1.151 203 T CB -0.469 68.383 68.868 -0.027 0.000 0.862 203 T HN 0.364 nan 8.240 nan 0.000 0.438 204 L N 0.443 121.668 121.223 0.003 0.000 2.156 204 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 204 L C 2.871 179.798 176.870 0.096 0.000 1.095 204 L CA 1.041 55.925 54.840 0.074 0.000 0.770 204 L CB -0.582 41.517 42.059 0.067 0.000 0.914 204 L HN 0.297 nan 8.230 nan 0.000 0.439 205 Q N -0.137 119.666 119.800 0.006 0.000 2.135 205 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 205 Q C 2.219 178.334 176.000 0.193 0.000 0.981 205 Q CA 1.590 57.424 55.803 0.052 0.000 0.856 205 Q CB -0.067 28.626 28.738 -0.075 0.000 0.902 205 Q HN 0.584 nan 8.270 nan 0.000 0.425 206 Q N -0.128 119.739 119.800 0.113 0.000 2.137 206 Q HA -0.100 4.240 4.340 -0.001 0.000 0.198 206 Q C 2.015 178.076 176.000 0.101 0.000 0.960 206 Q CA 0.615 56.480 55.803 0.103 0.000 0.847 206 Q CB 0.003 28.780 28.738 0.064 0.000 0.915 206 Q HN 0.238 nan 8.270 nan 0.000 0.448 207 L N -0.376 120.910 121.223 0.105 0.000 2.093 207 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 207 L C 0.543 177.483 176.870 0.116 0.000 1.085 207 L CA 1.317 56.221 54.840 0.107 0.000 0.755 207 L CB 0.279 42.416 42.059 0.129 0.000 0.904 207 L HN 0.168 nan 8.230 nan 0.000 0.435 208 c N 1.307 120.000 118.600 0.156 0.000 3.276 208 c HA 0.422 4.992 4.570 -0.001 0.000 0.226 208 c C -2.253 171.971 174.090 0.224 0.000 1.502 208 c CA -1.581 54.836 56.329 0.148 0.000 1.488 208 c CB -0.701 41.887 42.510 0.130 0.000 2.014 208 c HN 0.258 nan 8.230 nan 0.000 0.492 209 P HA 0.082 nan 4.420 nan 0.000 0.269 209 P C 0.829 178.090 177.300 -0.065 0.000 1.215 209 P CA 0.468 63.620 63.100 0.086 0.000 0.780 209 P CB 0.712 32.430 31.700 0.030 0.000 0.898 210 Q N 1.124 120.716 119.800 -0.347 0.000 2.112 210 Q HA -0.183 4.156 4.340 -0.001 0.000 0.206 210 Q C 0.853 176.748 176.000 -0.176 0.000 0.987 210 Q CA 1.465 57.041 55.803 -0.379 0.000 0.858 210 Q CB -0.219 28.171 28.738 -0.580 0.000 0.905 210 Q HN 0.510 nan 8.270 nan 0.000 0.420 211 N N -0.138 118.481 118.700 -0.135 0.000 2.268 211 N HA 0.086 4.826 4.740 -0.001 0.000 0.204 211 N C 0.224 175.705 175.510 -0.049 0.000 1.124 211 N CA 0.241 53.242 53.050 -0.081 0.000 0.838 211 N CB 0.813 39.257 38.487 -0.071 0.000 0.994 211 N HN 0.110 nan 8.380 nan 0.000 0.489 212 G N -0.142 108.634 108.800 -0.041 0.000 2.568 212 G HA2 0.194 4.154 3.960 -0.001 0.000 0.293 212 G HA3 0.194 4.154 3.960 -0.001 0.000 0.293 212 G C -0.417 174.473 174.900 -0.017 0.000 1.347 212 G CA -0.303 44.786 45.100 -0.018 0.000 1.039 212 G HN 0.081 nan 8.290 nan 0.000 0.523 213 S N -0.889 114.806 115.700 -0.008 0.000 2.505 213 S HA 0.388 4.857 4.470 -0.001 0.000 0.276 213 S C 1.365 175.952 174.600 -0.022 0.000 1.274 213 S CA 0.166 58.359 58.200 -0.012 0.000 1.053 213 S CB 0.901 64.099 63.200 -0.003 0.000 0.919 213 S HN 0.995 nan 8.310 nan 0.000 0.490 214 A N 3.862 126.663 122.820 -0.032 0.000 2.206 214 A HA 0.084 4.403 4.320 -0.001 0.000 0.211 214 A C 2.072 179.624 177.584 -0.053 0.000 1.158 214 A CA 1.029 53.032 52.037 -0.056 0.000 0.761 214 A CB -0.542 18.428 19.000 -0.049 0.000 0.801 214 A HN 1.058 nan 8.150 nan 0.000 0.473 215 S N -1.104 114.581 115.700 -0.025 0.000 2.524 215 S HA 0.036 4.506 4.470 -0.001 0.000 0.216 215 S C 0.782 175.382 174.600 -0.000 0.000 0.987 215 S CA 0.431 58.624 58.200 -0.011 0.000 0.909 215 S CB -0.725 62.475 63.200 0.001 0.000 0.781 215 S HN 0.303 nan 8.310 nan 0.000 0.521 216 T N 4.450 119.004 114.554 0.001 0.000 2.933 216 T HA 0.304 4.653 4.350 -0.001 0.000 0.306 216 T C 0.320 175.047 174.700 0.045 0.000 1.045 216 T CA 0.252 62.366 62.100 0.024 0.000 1.143 216 T CB -0.063 68.823 68.868 0.030 0.000 1.003 216 T HN 0.541 nan 8.240 nan 0.000 0.540 217 I N -0.406 120.201 120.570 0.062 0.000 2.750 217 I HA 0.850 5.020 4.170 -0.001 0.000 0.308 217 I C 0.103 176.288 176.117 0.113 0.000 1.016 217 I CA -0.781 60.575 61.300 0.094 0.000 1.098 217 I CB 2.379 40.416 38.000 0.062 0.000 1.279 217 I HN 0.483 nan 8.210 nan 0.000 0.454 218 T N 1.254 115.894 114.554 0.143 0.000 2.716 218 T HA 0.390 4.739 4.350 -0.001 0.000 0.286 218 T C -0.723 173.999 174.700 0.036 0.000 1.052 218 T CA -0.805 61.344 62.100 0.081 0.000 1.024 218 T CB 1.432 70.345 68.868 0.076 0.000 1.349 218 T HN 0.721 nan 8.240 nan 0.000 0.525 219 N N 1.985 120.682 118.700 -0.005 0.000 2.499 219 N HA 0.290 5.030 4.740 -0.001 0.000 0.281 219 N C 1.156 176.638 175.510 -0.047 0.000 1.098 219 N CA -0.168 52.873 53.050 -0.014 0.000 0.979 219 N CB 1.392 39.873 38.487 -0.010 0.000 1.121 219 N HN 0.458 nan 8.380 nan 0.000 0.466 220 L N 0.182 121.386 121.223 -0.032 0.000 2.141 220 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 220 L C 0.654 177.516 176.870 -0.014 0.000 1.094 220 L CA 1.147 55.958 54.840 -0.048 0.000 0.763 220 L CB -0.059 41.968 42.059 -0.053 0.000 0.908 220 L HN 0.481 nan 8.230 nan 0.000 0.437 221 D N -0.276 120.127 120.400 0.005 0.000 2.461 221 D HA 0.202 4.842 4.640 -0.001 0.000 0.240 221 D C 0.698 176.979 176.300 -0.032 0.000 1.094 221 D CA -0.523 53.473 54.000 -0.007 0.000 0.868 221 D CB 1.419 42.226 40.800 0.012 0.000 1.062 221 D HN 0.015 nan 8.370 nan 0.000 0.530 222 L N 2.221 123.405 121.223 -0.064 0.000 2.465 222 L HA 0.162 4.502 4.340 -0.001 0.000 0.224 222 L C 1.732 178.574 176.870 -0.047 0.000 1.145 222 L CA 0.923 55.727 54.840 -0.060 0.000 0.834 222 L CB -0.722 41.288 42.059 -0.081 0.000 0.944 222 L HN 0.242 nan 8.230 nan 0.000 0.451 223 S N 0.335 116.004 115.700 -0.051 0.000 2.325 223 S HA -0.005 4.465 4.470 -0.001 0.000 0.214 223 S C 1.148 175.735 174.600 -0.021 0.000 1.031 223 S CA 0.990 59.164 58.200 -0.043 0.000 0.972 223 S CB -0.434 62.732 63.200 -0.056 0.000 0.908 223 S HN 0.710 nan 8.310 nan 0.000 0.453 224 T N -0.311 114.236 114.554 -0.012 0.000 3.150 224 T HA 0.530 4.880 4.350 -0.001 0.000 0.383 224 T C -2.480 172.240 174.700 0.033 0.000 1.313 224 T CA -1.551 60.556 62.100 0.012 0.000 1.235 224 T CB 1.368 70.246 68.868 0.017 0.000 1.088 224 T HN 0.031 nan 8.240 nan 0.000 0.556 225 P HA -0.054 nan 4.420 nan 0.000 0.217 225 P C 0.704 178.074 177.300 0.118 0.000 1.148 225 P CA 1.137 64.272 63.100 0.058 0.000 0.828 225 P CB 0.189 31.910 31.700 0.036 0.000 0.783 226 D N -2.446 118.032 120.400 0.129 0.000 2.474 226 D HA 0.190 4.830 4.640 -0.001 0.000 0.213 226 D C 0.558 177.020 176.300 0.270 0.000 1.120 226 D CA 0.026 54.145 54.000 0.198 0.000 0.836 226 D CB 0.233 41.104 40.800 0.119 0.000 1.019 226 D HN 0.019 nan 8.370 nan 0.000 0.507 227 A N 0.736 123.659 122.820 0.172 0.000 2.301 227 A HA 0.408 4.727 4.320 -0.001 0.000 0.298 227 A C -0.717 176.905 177.584 0.064 0.000 1.185 227 A CA -0.398 51.723 52.037 0.140 0.000 0.830 227 A CB 0.211 19.268 19.000 0.096 0.000 1.112 227 A HN 0.064 nan 8.150 nan 0.000 0.508 228 F N 3.855 123.753 119.950 -0.087 0.000 2.404 228 F HA 0.443 4.970 4.527 -0.001 0.000 0.359 228 F C -0.206 175.622 175.800 0.047 0.000 1.134 228 F CA -0.134 57.707 58.000 -0.266 0.000 1.160 228 F CB 0.316 39.010 39.000 -0.511 0.000 1.186 228 F HN 0.739 nan 8.300 nan 0.000 0.526 229 D N 2.394 122.739 120.400 -0.091 0.000 2.692 229 D HA 0.127 4.766 4.640 -0.001 0.000 0.303 229 D C -0.253 176.131 176.300 0.141 0.000 1.278 229 D CA -0.800 53.336 54.000 0.225 0.000 0.852 229 D CB 0.188 41.062 40.800 0.124 0.000 1.375 229 D HN 0.254 nan 8.370 nan 0.000 0.453 230 N N -0.386 118.415 118.700 0.169 0.000 2.449 230 N HA -0.058 4.681 4.740 -0.001 0.000 0.191 230 N C 0.051 175.587 175.510 0.044 0.000 1.161 230 N CA 0.082 53.199 53.050 0.111 0.000 0.863 230 N CB -0.726 37.837 38.487 0.127 0.000 0.980 230 N HN 0.452 nan 8.380 nan 0.000 0.458 231 N N 0.102 118.787 118.700 -0.024 0.000 2.205 231 N HA -0.228 4.512 4.740 -0.001 0.000 0.186 231 N C 1.131 176.565 175.510 -0.128 0.000 1.015 231 N CA 0.997 54.009 53.050 -0.062 0.000 0.862 231 N CB -0.348 38.105 38.487 -0.057 0.000 0.986 231 N HN 0.278 nan 8.380 nan 0.000 0.429 232 Y N 1.486 121.582 120.300 -0.339 0.000 2.102 232 Y HA -0.304 4.246 4.550 -0.001 0.000 0.280 232 Y C 1.734 177.312 175.900 -0.536 0.000 1.178 232 Y CA 1.744 59.542 58.100 -0.503 0.000 1.146 232 Y CB -0.592 37.396 38.460 -0.788 0.000 0.968 232 Y HN -0.049 nan 8.280 nan 0.000 0.504 233 F N -0.266 119.503 119.950 -0.302 0.000 2.206 233 F HA -0.012 4.514 4.527 -0.001 0.000 0.298 233 F C 2.633 178.216 175.800 -0.362 0.000 1.090 233 F CA 1.004 58.796 58.000 -0.347 0.000 1.323 233 F CB -1.252 37.647 39.000 -0.168 0.000 1.028 233 F HN 0.137 nan 8.300 nan 0.000 0.492 234 A N 0.638 123.391 122.820 -0.112 0.000 1.908 234 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 234 A C 2.114 179.539 177.584 -0.266 0.000 1.181 234 A CA 2.017 53.948 52.037 -0.177 0.000 0.627 234 A CB -0.856 18.074 19.000 -0.116 0.000 0.818 234 A HN 0.345 nan 8.150 nan 0.000 0.445 235 N N 0.477 119.004 118.700 -0.288 0.000 2.104 235 N HA -0.148 4.591 4.740 -0.001 0.000 0.190 235 N C 1.617 176.911 175.510 -0.359 0.000 1.024 235 N CA 1.623 54.493 53.050 -0.299 0.000 0.853 235 N CB -0.637 37.664 38.487 -0.309 0.000 1.008 235 N HN 0.563 nan 8.380 nan 0.000 0.424 236 L N 0.911 121.852 121.223 -0.469 0.000 2.127 236 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 236 L C 2.123 178.615 176.870 -0.630 0.000 1.089 236 L CA 1.163 55.728 54.840 -0.458 0.000 0.757 236 L CB -0.535 41.273 42.059 -0.419 0.000 0.899 236 L HN 0.212 nan 8.230 nan 0.000 0.434 237 Q N -0.145 119.169 119.800 -0.809 0.000 2.364 237 Q HA -0.104 4.236 4.340 -0.001 0.000 0.207 237 Q C 1.691 177.444 176.000 -0.412 0.000 0.970 237 Q CA 1.498 56.709 55.803 -0.987 0.000 0.888 237 Q CB 0.046 28.379 28.738 -0.676 0.000 0.951 237 Q HN 0.586 nan 8.270 nan 0.000 0.469 238 S N -1.274 114.252 115.700 -0.290 0.000 2.601 238 S HA 0.206 4.675 4.470 -0.001 0.000 0.244 238 S C -0.157 174.363 174.600 -0.134 0.000 1.001 238 S CA -0.394 57.708 58.200 -0.164 0.000 0.984 238 S CB 0.050 63.164 63.200 -0.143 0.000 0.842 238 S HN 0.361 nan 8.310 nan 0.000 0.474 239 N N 1.588 120.205 118.700 -0.139 0.000 2.754 239 N HA -0.128 4.612 4.740 -0.001 0.000 0.248 239 N C -0.743 174.686 175.510 -0.135 0.000 1.093 239 N CA 1.014 54.001 53.050 -0.105 0.000 0.699 239 N CB -1.101 37.348 38.487 -0.064 0.000 1.016 239 N HN 0.454 nan 8.380 nan 0.000 0.552 240 D N -0.660 119.637 120.400 -0.172 0.000 2.402 240 D HA 0.145 4.784 4.640 -0.001 0.000 0.216 240 D C 1.200 177.375 176.300 -0.209 0.000 1.128 240 D CA 0.214 54.107 54.000 -0.178 0.000 0.833 240 D CB -0.026 40.672 40.800 -0.169 0.000 0.971 240 D HN 0.429 nan 8.370 nan 0.000 0.503 241 G N 0.902 109.569 108.800 -0.221 0.000 2.483 241 G HA2 0.212 4.171 3.960 -0.001 0.000 0.248 241 G HA3 0.212 4.171 3.960 -0.001 0.000 0.248 241 G C 0.843 175.637 174.900 -0.177 0.000 1.248 241 G CA -0.398 44.569 45.100 -0.222 0.000 0.838 241 G HN 0.091 nan 8.290 nan 0.000 0.566 242 L N 2.071 123.195 121.223 -0.166 0.000 2.130 242 L HA 0.374 4.713 4.340 -0.001 0.000 0.200 242 L C 1.321 178.094 176.870 -0.162 0.000 1.075 242 L CA 0.934 55.614 54.840 -0.266 0.000 0.768 242 L CB -0.496 41.365 42.059 -0.330 0.000 0.933 242 L HN 0.442 nan 8.230 nan 0.000 0.451 243 L N 0.051 121.264 121.223 -0.016 0.000 2.418 243 L HA 0.143 4.483 4.340 -0.001 0.000 0.265 243 L C 1.499 178.428 176.870 0.098 0.000 1.143 243 L CA 0.009 54.909 54.840 0.100 0.000 0.809 243 L CB 0.658 42.808 42.059 0.152 0.000 1.124 243 L HN 0.264 nan 8.230 nan 0.000 0.456 244 Q N 1.084 120.968 119.800 0.140 0.000 2.112 244 Q HA -0.228 4.112 4.340 -0.001 0.000 0.206 244 Q C 1.972 178.054 176.000 0.136 0.000 0.987 244 Q CA 2.413 58.298 55.803 0.137 0.000 0.858 244 Q CB 0.087 28.951 28.738 0.209 0.000 0.905 244 Q HN 0.894 nan 8.270 nan 0.000 0.420 245 S N -0.058 115.741 115.700 0.164 0.000 2.447 245 S HA -0.143 4.327 4.470 -0.001 0.000 0.233 245 S C 1.138 175.839 174.600 0.169 0.000 1.006 245 S CA 1.118 59.419 58.200 0.167 0.000 0.957 245 S CB -0.129 63.190 63.200 0.199 0.000 0.773 245 S HN 0.380 nan 8.310 nan 0.000 0.507 246 D N 1.620 122.130 120.400 0.182 0.000 2.084 246 D HA -0.055 4.585 4.640 -0.001 0.000 0.199 246 D C 2.132 178.466 176.300 0.057 0.000 0.981 246 D CA 1.310 55.417 54.000 0.178 0.000 0.841 246 D CB -0.668 40.238 40.800 0.176 0.000 0.997 246 D HN 0.381 nan 8.370 nan 0.000 0.454 247 Q N 1.085 120.898 119.800 0.022 0.000 2.170 247 Q HA -0.130 4.210 4.340 -0.001 0.000 0.203 247 Q C 1.675 177.713 176.000 0.064 0.000 0.976 247 Q CA 1.275 57.084 55.803 0.009 0.000 0.858 247 Q CB -0.138 28.585 28.738 -0.025 0.000 0.907 247 Q HN 0.300 nan 8.270 nan 0.000 0.433 248 E N -0.523 119.721 120.200 0.074 0.000 2.209 248 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 248 E C 1.689 178.333 176.600 0.073 0.000 0.993 248 E CA 0.949 57.394 56.400 0.075 0.000 0.819 248 E CB -0.124 29.629 29.700 0.088 0.000 0.745 248 E HN 0.404 nan 8.360 nan 0.000 0.477 249 L N -0.604 120.677 121.223 0.097 0.000 2.131 249 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 249 L C 2.094 179.042 176.870 0.130 0.000 1.092 249 L CA 0.840 55.746 54.840 0.109 0.000 0.759 249 L CB -0.177 41.974 42.059 0.153 0.000 0.903 249 L HN 0.158 nan 8.230 nan 0.000 0.435 250 F N -1.029 118.909 119.950 -0.019 0.000 2.622 250 F HA 0.088 4.615 4.527 0.000 0.000 0.288 250 F C 2.230 178.010 175.800 -0.032 0.000 1.120 250 F CA 0.422 58.402 58.000 -0.033 0.000 1.423 250 F CB 0.327 39.294 39.000 -0.056 0.000 1.127 250 F HN -0.181 nan 8.300 nan 0.000 0.588 251 S N -0.773 114.929 115.700 0.003 0.000 2.535 251 S HA 0.078 4.548 4.470 -0.001 0.000 0.214 251 S C 0.584 175.140 174.600 -0.074 0.000 0.980 251 S CA 0.119 58.286 58.200 -0.055 0.000 0.907 251 S CB -0.179 63.040 63.200 0.031 0.000 0.790 251 S HN 0.115 nan 8.310 nan 0.000 0.510 252 T N 4.413 118.932 114.554 -0.057 0.000 2.751 252 T HA 0.161 4.511 4.350 -0.001 0.000 0.290 252 T C 0.578 175.232 174.700 -0.077 0.000 0.919 252 T CA -0.092 61.984 62.100 -0.040 0.000 1.136 252 T CB 0.319 69.180 68.868 -0.010 0.000 0.875 252 T HN 0.466 nan 8.240 nan 0.000 0.532 253 T N 1.085 115.601 114.554 -0.064 0.000 2.934 253 T HA 0.337 4.687 4.350 -0.001 0.000 0.306 253 T C 1.516 176.177 174.700 -0.064 0.000 1.042 253 T CA -0.128 61.928 62.100 -0.073 0.000 1.145 253 T CB 0.348 69.186 68.868 -0.050 0.000 0.982 253 T HN 1.053 nan 8.240 nan 0.000 0.544 254 G N 1.729 110.484 108.800 -0.075 0.000 2.179 254 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 254 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 254 G C 0.170 175.038 174.900 -0.053 0.000 1.010 254 G CA 0.280 45.346 45.100 -0.058 0.000 0.736 254 G HN 1.262 nan 8.290 nan 0.000 0.513 255 S N -0.270 115.391 115.700 -0.066 0.000 2.499 255 S HA 0.585 5.055 4.470 -0.001 0.000 0.279 255 S C 1.830 176.394 174.600 -0.060 0.000 1.219 255 S CA 0.671 58.840 58.200 -0.052 0.000 1.062 255 S CB 1.085 64.256 63.200 -0.049 0.000 0.978 255 S HN 1.289 nan 8.310 nan 0.000 0.489 256 S N 3.049 118.723 115.700 -0.044 0.000 2.442 256 S HA -0.144 4.326 4.470 -0.001 0.000 0.236 256 S C 1.810 176.375 174.600 -0.059 0.000 1.007 256 S CA 1.562 59.733 58.200 -0.049 0.000 0.965 256 S CB -1.183 61.996 63.200 -0.035 0.000 0.773 256 S HN 0.929 nan 8.310 nan 0.000 0.504 257 T N 0.493 115.019 114.554 -0.048 0.000 2.995 257 T HA 0.139 4.489 4.350 -0.001 0.000 0.269 257 T C 1.698 176.374 174.700 -0.041 0.000 1.091 257 T CA 0.807 62.883 62.100 -0.039 0.000 1.128 257 T CB -0.803 68.064 68.868 -0.002 0.000 0.891 257 T HN 0.470 nan 8.240 nan 0.000 0.492 258 I N 1.965 122.493 120.570 -0.070 0.000 2.163 258 I HA -0.130 4.039 4.170 -0.001 0.000 0.243 258 I C 3.177 179.271 176.117 -0.039 0.000 1.085 258 I CA 1.406 62.652 61.300 -0.089 0.000 1.347 258 I CB -0.594 37.257 38.000 -0.249 0.000 1.044 258 I HN 0.338 nan 8.210 nan 0.000 0.408 259 A N 0.791 123.561 122.820 -0.083 0.000 1.969 259 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 259 A C 2.280 179.758 177.584 -0.176 0.000 1.169 259 A CA 1.264 53.245 52.037 -0.094 0.000 0.635 259 A CB -0.733 18.213 19.000 -0.089 0.000 0.810 259 A HN 0.408 nan 8.150 nan 0.000 0.445 260 I N -0.548 119.880 120.570 -0.237 0.000 2.252 260 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 260 I C 2.292 178.008 176.117 -0.669 0.000 1.102 260 I CA 0.915 61.913 61.300 -0.504 0.000 1.385 260 I CB -0.483 37.265 38.000 -0.420 0.000 1.064 260 I HN 0.121 nan 8.210 nan 0.000 0.414 261 V N 0.704 120.457 119.914 -0.269 0.000 2.282 261 V HA -0.328 3.792 4.120 -0.001 0.000 0.249 261 V C 2.519 178.537 176.094 -0.127 0.000 1.057 261 V CA 2.643 64.886 62.300 -0.094 0.000 1.032 261 V CB -1.034 30.934 31.823 0.242 0.000 0.645 261 V HN 0.475 nan 8.190 nan 0.000 0.447 262 T N 0.052 114.579 114.554 -0.045 0.000 2.904 262 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 262 T C 2.125 176.771 174.700 -0.091 0.000 1.059 262 T CA 1.611 63.701 62.100 -0.016 0.000 1.137 262 T CB -0.284 68.622 68.868 0.063 0.000 0.879 262 T HN 0.767 nan 8.240 nan 0.000 0.467 263 S N 1.531 117.117 115.700 -0.190 0.000 2.359 263 S HA -0.119 4.351 4.470 -0.001 0.000 0.224 263 S C 1.759 176.355 174.600 -0.006 0.000 1.035 263 S CA 1.053 59.169 58.200 -0.139 0.000 1.018 263 S CB -0.809 62.254 63.200 -0.228 0.000 0.876 263 S HN 0.344 nan 8.310 nan 0.000 0.448 264 F N 2.545 122.330 119.950 -0.275 0.000 2.259 264 F HA 0.363 4.890 4.527 -0.000 0.000 0.298 264 F C 2.906 178.535 175.800 -0.285 0.000 1.088 264 F CA -0.322 57.429 58.000 -0.414 0.000 1.358 264 F CB -1.497 36.788 39.000 -1.191 0.000 1.040 264 F HN 0.358 nan 8.300 nan 0.000 0.505 265 A N -0.050 122.755 122.820 -0.025 0.000 1.969 265 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 265 A C 2.337 179.920 177.584 -0.001 0.000 1.169 265 A CA 1.882 53.931 52.037 0.019 0.000 0.635 265 A CB -0.964 18.029 19.000 -0.011 0.000 0.810 265 A HN 0.387 nan 8.150 nan 0.000 0.445 266 S N -1.145 114.553 115.700 -0.003 0.000 2.470 266 S HA 0.041 4.511 4.470 -0.001 0.000 0.225 266 S C 0.616 175.217 174.600 0.001 0.000 1.006 266 S CA 0.537 58.734 58.200 -0.005 0.000 0.934 266 S CB -0.088 63.108 63.200 -0.007 0.000 0.778 266 S HN 0.459 nan 8.310 nan 0.000 0.517 267 N N 0.809 119.521 118.700 0.021 0.000 2.594 267 N HA 0.177 4.916 4.740 -0.001 0.000 0.280 267 N C 0.044 175.555 175.510 0.003 0.000 1.156 267 N CA -0.167 52.891 53.050 0.012 0.000 0.831 267 N CB 1.823 40.330 38.487 0.033 0.000 1.379 267 N HN 0.372 nan 8.380 nan 0.000 0.536 268 Q N 1.406 121.154 119.800 -0.087 0.000 2.167 268 Q HA -0.063 4.277 4.340 -0.001 0.000 0.202 268 Q C 0.724 176.518 176.000 -0.344 0.000 0.970 268 Q CA 1.730 57.395 55.803 -0.231 0.000 0.855 268 Q CB 0.325 28.824 28.738 -0.399 0.000 0.911 268 Q HN 0.585 nan 8.270 nan 0.000 0.438 269 T N 1.193 115.626 114.554 -0.201 0.000 2.746 269 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 269 T C 1.707 176.398 174.700 -0.016 0.000 1.039 269 T CA 1.175 63.212 62.100 -0.105 0.000 1.142 269 T CB -0.147 68.700 68.868 -0.036 0.000 0.866 269 T HN 0.266 nan 8.240 nan 0.000 0.444 270 L N -0.025 121.215 121.223 0.029 0.000 2.046 270 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 270 L C 2.330 179.210 176.870 0.016 0.000 1.077 270 L CA 1.253 56.154 54.840 0.103 0.000 0.747 270 L CB -0.591 41.592 42.059 0.206 0.000 0.896 270 L HN 0.218 nan 8.230 nan 0.000 0.432 271 F N 0.680 120.458 119.950 -0.287 0.000 2.075 271 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 271 F C 2.271 177.980 175.800 -0.152 0.000 1.113 271 F CA 1.378 58.924 58.000 -0.757 0.000 1.218 271 F CB -0.581 38.105 39.000 -0.522 0.000 0.984 271 F HN -0.098 nan 8.300 nan 0.000 0.472 272 F N 1.297 120.947 119.950 -0.499 0.000 2.134 272 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 272 F C 2.596 178.245 175.800 -0.251 0.000 1.097 272 F CA 1.441 59.168 58.000 -0.455 0.000 1.264 272 F CB -1.531 37.357 39.000 -0.187 0.000 1.001 272 F HN 0.169 nan 8.300 nan 0.000 0.479 273 Q N -0.353 119.473 119.800 0.042 0.000 2.084 273 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 273 Q C 2.490 178.466 176.000 -0.040 0.000 0.978 273 Q CA 1.687 57.499 55.803 0.015 0.000 0.844 273 Q CB -0.458 28.304 28.738 0.040 0.000 0.898 273 Q HN 0.373 nan 8.270 nan 0.000 0.426 274 A N 0.380 123.164 122.820 -0.060 0.000 1.898 274 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 274 A C 1.857 179.384 177.584 -0.095 0.000 1.181 274 A CA 1.007 53.026 52.037 -0.029 0.000 0.620 274 A CB -0.741 18.292 19.000 0.054 0.000 0.819 274 A HN 0.431 nan 8.150 nan 0.000 0.442 275 F N 0.954 120.706 119.950 -0.329 0.000 2.102 275 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 275 F C 2.545 178.051 175.800 -0.491 0.000 1.105 275 F CA 1.295 59.080 58.000 -0.359 0.000 1.239 275 F CB -0.370 38.305 39.000 -0.542 0.000 0.991 275 F HN 0.253 nan 8.300 nan 0.000 0.474 276 A N -0.271 122.324 122.820 -0.375 0.000 1.877 276 A HA -0.272 4.048 4.320 -0.001 0.000 0.216 276 A C 2.081 179.284 177.584 -0.634 0.000 1.186 276 A CA 1.863 53.498 52.037 -0.670 0.000 0.620 276 A CB -1.066 17.814 19.000 -0.200 0.000 0.822 276 A HN 0.515 nan 8.150 nan 0.000 0.443 277 Q N 0.227 119.826 119.800 -0.334 0.000 2.084 277 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 277 Q C 2.165 178.002 176.000 -0.271 0.000 0.978 277 Q CA 2.328 57.990 55.803 -0.234 0.000 0.844 277 Q CB -0.519 28.154 28.738 -0.109 0.000 0.898 277 Q HN 0.534 nan 8.270 nan 0.000 0.426 278 S N -0.434 115.085 115.700 -0.302 0.000 2.402 278 S HA -0.063 4.407 4.470 -0.001 0.000 0.229 278 S C 1.679 176.058 174.600 -0.370 0.000 1.021 278 S CA 1.127 59.171 58.200 -0.259 0.000 0.974 278 S CB -0.140 62.947 63.200 -0.188 0.000 0.800 278 S HN 0.375 nan 8.310 nan 0.000 0.484 279 M N 0.929 120.134 119.600 -0.660 0.000 2.132 279 M HA 0.043 4.522 4.480 -0.001 0.000 0.263 279 M C 2.013 178.110 176.300 -0.337 0.000 1.065 279 M CA 1.262 56.192 55.300 -0.616 0.000 1.122 279 M CB -1.220 30.707 32.600 -1.121 0.000 1.365 279 M HN 0.300 nan 8.290 nan 0.000 0.411 280 I N 0.575 120.911 120.570 -0.390 0.000 2.226 280 I HA -0.329 3.841 4.170 -0.001 0.000 0.245 280 I C 2.040 178.107 176.117 -0.083 0.000 1.100 280 I CA 0.951 62.164 61.300 -0.146 0.000 1.374 280 I CB -0.561 37.364 38.000 -0.126 0.000 1.057 280 I HN 0.307 nan 8.210 nan 0.000 0.413 281 N N 0.738 119.370 118.700 -0.113 0.000 2.043 281 N HA -0.242 4.498 4.740 -0.001 0.000 0.193 281 N C 1.851 177.326 175.510 -0.059 0.000 1.037 281 N CA 1.598 54.606 53.050 -0.071 0.000 0.851 281 N CB -0.456 37.993 38.487 -0.063 0.000 1.027 281 N HN 0.366 nan 8.380 nan 0.000 0.422 282 M N 0.431 119.992 119.600 -0.065 0.000 2.117 282 M HA -0.052 4.427 4.480 -0.001 0.000 0.262 282 M C 1.746 178.016 176.300 -0.050 0.000 1.065 282 M CA 1.822 57.093 55.300 -0.049 0.000 1.114 282 M CB -0.327 32.261 32.600 -0.020 0.000 1.361 282 M HN 0.142 nan 8.290 nan 0.000 0.408 283 G N -0.250 108.565 108.800 0.025 0.000 2.559 283 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.216 283 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.216 283 G C 0.846 175.783 174.900 0.061 0.000 1.126 283 G CA 0.688 45.869 45.100 0.134 0.000 0.778 283 G HN 0.643 nan 8.290 nan 0.000 0.543 284 N N -0.351 118.353 118.700 0.006 0.000 2.322 284 N HA 0.228 4.968 4.740 -0.001 0.000 0.194 284 N C -0.092 175.396 175.510 -0.036 0.000 1.126 284 N CA -0.405 52.638 53.050 -0.012 0.000 0.845 284 N CB 0.422 38.898 38.487 -0.019 0.000 0.976 284 N HN 0.240 nan 8.380 nan 0.000 0.475 285 I N 1.051 121.589 120.570 -0.054 0.000 2.452 285 I HA -0.040 4.129 4.170 -0.001 0.000 0.287 285 I C 0.679 176.757 176.117 -0.066 0.000 1.079 285 I CA -0.080 61.169 61.300 -0.085 0.000 1.387 285 I CB 0.929 38.845 38.000 -0.140 0.000 1.404 285 I HN -0.002 nan 8.210 nan 0.000 0.522 286 S N 5.965 121.626 115.700 -0.064 0.000 3.280 286 S HA -0.105 4.365 4.470 -0.001 0.000 0.349 286 S C -1.897 172.681 174.600 -0.036 0.000 0.936 286 S CA -0.623 57.546 58.200 -0.051 0.000 1.301 286 S CB -0.977 62.187 63.200 -0.059 0.000 0.907 286 S HN 0.498 nan 8.310 nan 0.000 0.516 287 P HA 0.237 nan 4.420 nan 0.000 0.275 287 P C -0.099 177.185 177.300 -0.028 0.000 1.228 287 P CA -0.439 62.644 63.100 -0.028 0.000 0.786 287 P CB 0.554 32.230 31.700 -0.039 0.000 0.927 288 L N 2.530 123.739 121.223 -0.023 0.000 2.290 288 L HA 0.374 4.714 4.340 -0.001 0.000 0.284 288 L C 1.202 178.053 176.870 -0.031 0.000 1.078 288 L CA 0.040 54.869 54.840 -0.019 0.000 0.815 288 L CB 0.661 42.715 42.059 -0.008 0.000 1.162 288 L HN 0.518 nan 8.230 nan 0.000 0.435 289 T N -0.718 113.822 114.554 -0.022 0.000 2.901 289 T HA 0.803 5.153 4.350 -0.001 0.000 0.293 289 T C 0.434 175.139 174.700 0.009 0.000 1.084 289 T CA -0.045 62.042 62.100 -0.021 0.000 1.008 289 T CB 2.089 70.941 68.868 -0.027 0.000 1.170 289 T HN 0.890 nan 8.240 nan 0.000 0.509 290 G N 1.532 110.352 108.800 0.033 0.000 2.557 290 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.292 290 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.292 290 G C 1.135 176.060 174.900 0.042 0.000 1.162 290 G CA 0.588 45.715 45.100 0.046 0.000 0.964 290 G HN 1.328 nan 8.290 nan 0.000 0.541 291 S N 1.978 117.695 115.700 0.030 0.000 2.496 291 S HA 0.126 4.595 4.470 -0.001 0.000 0.224 291 S C 0.917 175.530 174.600 0.021 0.000 0.996 291 S CA 0.402 58.617 58.200 0.026 0.000 0.927 291 S CB -0.160 63.052 63.200 0.020 0.000 0.774 291 S HN 0.578 nan 8.310 nan 0.000 0.524 292 N N 1.925 120.635 118.700 0.016 0.000 2.525 292 N HA 0.432 5.172 4.740 -0.001 0.000 0.271 292 N C 0.690 176.207 175.510 0.013 0.000 1.194 292 N CA 0.704 53.760 53.050 0.011 0.000 0.964 292 N CB 0.765 39.255 38.487 0.004 0.000 1.126 292 N HN 0.327 nan 8.380 nan 0.000 0.452 293 G N 0.855 109.662 108.800 0.013 0.000 2.796 293 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.226 293 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.226 293 G C -0.700 174.214 174.900 0.023 0.000 1.381 293 G CA -0.005 45.104 45.100 0.016 0.000 0.867 293 G HN 0.816 nan 8.290 nan 0.000 0.552 294 E N -1.873 118.343 120.200 0.028 0.000 2.450 294 E HA 0.706 5.056 4.350 -0.001 0.000 0.272 294 E C -0.597 176.030 176.600 0.046 0.000 0.967 294 E CA -1.362 55.060 56.400 0.036 0.000 0.818 294 E CB 1.601 31.319 29.700 0.029 0.000 1.401 294 E HN 0.626 nan 8.360 nan 0.000 0.450 295 I N 1.651 122.255 120.570 0.057 0.000 2.287 295 I HA 0.272 4.442 4.170 -0.001 0.000 0.290 295 I C 0.372 176.517 176.117 0.045 0.000 1.069 295 I CA -0.521 60.818 61.300 0.065 0.000 1.237 295 I CB 0.490 38.545 38.000 0.092 0.000 1.418 295 I HN 0.289 nan 8.210 nan 0.000 0.481 296 R N 4.907 125.430 120.500 0.038 0.000 2.489 296 R HA 0.150 4.490 4.340 -0.001 0.000 0.287 296 R C 0.984 177.298 176.300 0.023 0.000 1.053 296 R CA -0.059 56.058 56.100 0.028 0.000 1.036 296 R CB 0.848 31.165 30.300 0.027 0.000 0.966 296 R HN 0.683 nan 8.270 nan 0.000 0.432 297 L N 0.960 122.194 121.223 0.018 0.000 2.044 297 L HA -0.050 4.290 4.340 -0.001 0.000 0.205 297 L C 0.849 177.725 176.870 0.010 0.000 1.075 297 L CA 1.024 55.871 54.840 0.012 0.000 0.747 297 L CB -0.073 41.992 42.059 0.010 0.000 0.903 297 L HN 0.585 nan 8.230 nan 0.000 0.435 298 D N -1.567 118.840 120.400 0.011 0.000 2.481 298 D HA 0.149 4.788 4.640 -0.001 0.000 0.246 298 D C 0.529 176.839 176.300 0.016 0.000 1.109 298 D CA -0.485 53.522 54.000 0.011 0.000 0.845 298 D CB 1.731 42.535 40.800 0.007 0.000 1.160 298 D HN 0.007 nan 8.370 nan 0.000 0.534 299 c N 3.445 122.059 118.600 0.024 0.000 2.422 299 c HA -0.036 4.534 4.570 -0.001 0.000 0.286 299 c C 2.054 176.158 174.090 0.023 0.000 1.412 299 c CA 0.414 56.762 56.329 0.033 0.000 1.786 299 c CB -0.540 42.002 42.510 0.053 0.000 1.835 299 c HN 0.604 nan 8.230 nan 0.000 0.533 300 K N 0.929 121.334 120.400 0.009 0.000 2.432 300 K HA -0.010 4.310 4.320 -0.001 0.000 0.196 300 K C 0.529 177.117 176.600 -0.019 0.000 1.038 300 K CA 0.693 56.970 56.287 -0.017 0.000 0.986 300 K CB 0.061 32.546 32.500 -0.025 0.000 0.782 300 K HN 0.692 nan 8.250 nan 0.000 0.485 301 K N -0.714 119.682 120.400 -0.006 0.000 2.556 301 K HA 0.292 4.612 4.320 -0.001 0.000 0.274 301 K C -0.354 176.247 176.600 0.001 0.000 0.966 301 K CA -1.099 55.184 56.287 -0.007 0.000 0.865 301 K CB 1.590 34.086 32.500 -0.008 0.000 1.444 301 K HN -0.153 nan 8.250 nan 0.000 0.433 302 V N -0.217 119.697 119.914 0.000 0.000 2.924 302 V HA 0.255 4.375 4.120 -0.001 0.000 0.305 302 V C -0.231 175.866 176.094 0.006 0.000 1.073 302 V CA -0.705 61.598 62.300 0.005 0.000 1.098 302 V CB 0.523 32.349 31.823 0.004 0.000 1.000 302 V HN 0.750 nan 8.190 nan 0.000 0.484 303 N N 2.259 120.965 118.700 0.009 0.000 2.454 303 N HA 0.357 5.097 4.740 -0.001 0.000 0.254 303 N C 1.235 176.749 175.510 0.007 0.000 1.228 303 N CA 1.215 54.270 53.050 0.010 0.000 0.900 303 N CB 0.897 39.392 38.487 0.014 0.000 1.089 303 N HN 1.503 nan 8.380 nan 0.000 0.449 304 G N 0.026 108.829 108.800 0.006 0.000 2.176 304 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.253 304 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.253 304 G C 0.283 175.184 174.900 0.003 0.000 0.979 304 G CA 0.479 45.582 45.100 0.005 0.000 0.641 304 G HN 0.591 nan 8.290 nan 0.000 0.530 305 S N 0.000 115.701 115.700 0.002 0.000 2.498 305 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 305 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 305 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517