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 1lok_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTCGYACSDH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.229 176.300 -0.118 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 1 M CB 0.000 32.417 32.600 -0.305 0.000 1.302 2 P HA 0.480 nan 4.420 nan 0.000 0.274 2 P C -2.825 174.540 177.300 0.108 0.000 1.237 2 P CA -0.840 62.249 63.100 -0.018 0.000 0.793 2 P CB -0.337 31.344 31.700 -0.032 0.000 0.977 3 P HA 0.202 nan 4.420 nan 0.000 0.270 3 P C -0.047 177.334 177.300 0.135 0.000 1.223 3 P CA -0.051 63.113 63.100 0.107 0.000 0.785 3 P CB 0.618 32.352 31.700 0.056 0.000 0.923 4 I N 1.941 122.580 120.570 0.114 0.000 2.363 4 I HA 0.053 4.224 4.170 0.002 0.000 0.292 4 I C 1.294 177.453 176.117 0.071 0.000 1.075 4 I CA 0.493 61.855 61.300 0.103 0.000 1.333 4 I CB 0.271 38.280 38.000 0.015 0.000 1.415 4 I HN 0.491 nan 8.210 nan 0.000 0.502 5 T N 0.712 115.319 114.554 0.088 0.000 3.130 5 T HA 0.115 4.466 4.350 0.002 0.000 0.288 5 T C 0.747 175.474 174.700 0.044 0.000 0.936 5 T CA -0.341 61.790 62.100 0.051 0.000 0.897 5 T CB 0.303 69.191 68.868 0.033 0.000 1.178 5 T HN 0.390 nan 8.240 nan 0.000 0.543 6 Q N 1.230 121.070 119.800 0.067 0.000 2.237 6 Q HA 0.347 4.688 4.340 0.002 0.000 0.252 6 Q C 0.987 176.993 176.000 0.009 0.000 0.877 6 Q CA 0.010 55.813 55.803 0.000 0.000 1.011 6 Q CB 0.738 29.441 28.738 -0.060 0.000 1.118 6 Q HN 0.559 nan 8.270 nan 0.000 0.458 7 Q N 0.719 120.577 119.800 0.098 0.000 2.096 7 Q HA -0.125 4.216 4.340 0.002 0.000 0.204 7 Q C 2.011 178.038 176.000 0.045 0.000 0.982 7 Q CA 1.974 57.884 55.803 0.178 0.000 0.850 7 Q CB -0.257 28.558 28.738 0.129 0.000 0.901 7 Q HN 0.492 nan 8.270 nan 0.000 0.422 8 A N -0.135 122.673 122.820 -0.020 0.000 1.902 8 A HA -0.193 4.128 4.320 0.002 0.000 0.217 8 A C 2.218 179.712 177.584 -0.149 0.000 1.181 8 A CA 1.928 53.933 52.037 -0.053 0.000 0.623 8 A CB -0.859 18.115 19.000 -0.042 0.000 0.818 8 A HN 0.375 nan 8.150 nan 0.000 0.443 9 T N -0.500 113.892 114.554 -0.269 0.000 2.770 9 T HA -0.073 4.278 4.350 0.002 0.000 0.263 9 T C 1.920 176.213 174.700 -0.678 0.000 1.039 9 T CA 1.454 63.200 62.100 -0.590 0.000 1.142 9 T CB -0.413 68.027 68.868 -0.713 0.000 0.868 9 T HN 0.140 nan 8.240 nan 0.000 0.435 10 V N 2.535 122.153 119.914 -0.493 0.000 2.287 10 V HA -0.205 3.917 4.120 0.002 0.000 0.248 10 V C 3.025 178.925 176.094 -0.325 0.000 1.053 10 V CA 2.264 64.251 62.300 -0.521 0.000 1.027 10 V CB -1.438 29.840 31.823 -0.909 0.000 0.646 10 V HN 0.737 nan 8.190 nan 0.000 0.447 11 T N -1.343 113.110 114.554 -0.167 0.000 2.915 11 T HA -0.034 4.317 4.350 0.002 0.000 0.269 11 T C 1.806 176.502 174.700 -0.007 0.000 1.071 11 T CA 1.284 63.365 62.100 -0.031 0.000 1.132 11 T CB -0.292 68.607 68.868 0.051 0.000 0.878 11 T HN 0.463 nan 8.240 nan 0.000 0.479 12 A N 0.235 123.038 122.820 -0.028 0.000 1.970 12 A HA 0.184 4.505 4.320 0.002 0.000 0.216 12 A C 1.953 179.715 177.584 0.295 0.000 1.170 12 A CA 0.637 52.739 52.037 0.108 0.000 0.645 12 A CB -0.747 18.322 19.000 0.115 0.000 0.816 12 A HN 0.664 nan 8.150 nan 0.000 0.447 13 W N -1.407 119.846 121.300 -0.078 0.000 2.762 13 W HA 0.277 4.938 4.660 0.001 0.000 0.265 13 W C 1.574 178.037 176.519 -0.093 0.000 1.263 13 W CA -0.464 56.827 57.345 -0.089 0.000 1.411 13 W CB -1.108 28.278 29.460 -0.123 0.000 1.065 13 W HN 0.229 nan 8.180 nan 0.000 0.609 14 L N 1.224 122.506 121.223 0.099 0.000 2.043 14 L HA -0.163 4.178 4.340 0.002 0.000 0.212 14 L C -0.544 176.348 176.870 0.037 0.000 1.075 14 L CA 2.203 57.059 54.840 0.026 0.000 0.752 14 L CB -1.937 40.100 42.059 -0.037 0.000 0.891 14 L HN -0.197 nan 8.230 nan 0.000 0.432 15 P HA -0.139 nan 4.420 nan 0.000 0.230 15 P C 1.144 178.459 177.300 0.026 0.000 1.158 15 P CA 0.953 64.074 63.100 0.035 0.000 0.769 15 P CB -0.053 31.670 31.700 0.039 0.000 0.807 16 Q N -1.022 118.794 119.800 0.026 0.000 2.435 16 Q HA 0.025 4.367 4.340 0.002 0.000 0.207 16 Q C 0.337 176.330 176.000 -0.012 0.000 0.956 16 Q CA 0.225 56.024 55.803 -0.007 0.000 0.917 16 Q CB -0.124 28.587 28.738 -0.045 0.000 0.997 16 Q HN 0.115 nan 8.270 nan 0.000 0.497 17 V N 2.588 122.503 119.914 0.003 0.000 2.599 17 V HA -0.039 4.082 4.120 0.002 0.000 0.300 17 V C -0.043 176.056 176.094 0.009 0.000 1.034 17 V CA 0.320 62.623 62.300 0.004 0.000 1.115 17 V CB 0.726 32.557 31.823 0.013 0.000 0.934 17 V HN 0.127 nan 8.190 nan 0.000 0.485 18 D N 3.814 124.220 120.400 0.009 0.000 2.471 18 D HA 0.521 5.162 4.640 0.002 0.000 0.245 18 D C 0.662 176.978 176.300 0.026 0.000 1.116 18 D CA -0.103 53.906 54.000 0.014 0.000 0.853 18 D CB 1.984 42.788 40.800 0.006 0.000 1.123 18 D HN 0.483 nan 8.370 nan 0.000 0.540 19 A N 3.006 125.844 122.820 0.030 0.000 1.978 19 A HA -0.159 4.163 4.320 0.002 0.000 0.220 19 A C 2.069 179.677 177.584 0.040 0.000 1.170 19 A CA 1.858 53.919 52.037 0.040 0.000 0.636 19 A CB -0.289 18.735 19.000 0.041 0.000 0.810 19 A HN 0.521 nan 8.150 nan 0.000 0.448 20 S N -1.005 114.715 115.700 0.033 0.000 2.383 20 S HA -0.177 4.294 4.470 0.002 0.000 0.227 20 S C 2.122 176.747 174.600 0.042 0.000 1.026 20 S CA 1.440 59.660 58.200 0.034 0.000 0.981 20 S CB -0.350 62.866 63.200 0.026 0.000 0.818 20 S HN 0.629 nan 8.310 nan 0.000 0.472 21 Q N 0.437 120.261 119.800 0.040 0.000 2.119 21 Q HA -0.000 4.341 4.340 0.002 0.000 0.201 21 Q C 2.238 178.280 176.000 0.070 0.000 0.972 21 Q CA 1.196 57.029 55.803 0.050 0.000 0.847 21 Q CB -0.381 28.378 28.738 0.034 0.000 0.903 21 Q HN 0.620 nan 8.270 nan 0.000 0.433 22 I N 1.008 121.617 120.570 0.065 0.000 2.179 22 I HA -0.255 3.916 4.170 0.002 0.000 0.242 22 I C 2.480 178.645 176.117 0.080 0.000 1.088 22 I CA 1.775 63.122 61.300 0.078 0.000 1.357 22 I CB -0.582 37.460 38.000 0.070 0.000 1.051 22 I HN 0.255 nan 8.210 nan 0.000 0.409 23 T N -1.555 113.038 114.554 0.065 0.000 2.995 23 T HA 0.003 4.354 4.350 0.002 0.000 0.269 23 T C 1.963 176.700 174.700 0.062 0.000 1.091 23 T CA 0.810 62.945 62.100 0.058 0.000 1.128 23 T CB -0.830 68.066 68.868 0.047 0.000 0.891 23 T HN 0.426 nan 8.240 nan 0.000 0.492 24 G N 1.573 110.416 108.800 0.071 0.000 2.418 24 G HA2 -0.170 3.791 3.960 0.002 0.000 0.217 24 G HA3 -0.170 3.791 3.960 0.002 0.000 0.217 24 G C 1.670 176.645 174.900 0.126 0.000 1.158 24 G CA 1.322 46.474 45.100 0.085 0.000 0.771 24 G HN 0.522 nan 8.290 nan 0.000 0.545 25 T N 1.256 115.906 114.554 0.160 0.000 2.821 25 T HA 0.011 4.362 4.350 0.002 0.000 0.267 25 T C 2.397 177.189 174.700 0.152 0.000 1.046 25 T CA 0.803 63.048 62.100 0.242 0.000 1.139 25 T CB -0.105 68.920 68.868 0.262 0.000 0.871 25 T HN 0.244 nan 8.240 nan 0.000 0.454 26 I N 1.993 122.623 120.570 0.099 0.000 2.179 26 I HA -0.192 3.979 4.170 0.002 0.000 0.242 26 I C 2.829 178.958 176.117 0.019 0.000 1.088 26 I CA 1.407 62.741 61.300 0.058 0.000 1.357 26 I CB -0.494 37.535 38.000 0.049 0.000 1.051 26 I HN 0.321 nan 8.210 nan 0.000 0.409 27 S N -0.165 115.545 115.700 0.016 0.000 2.382 27 S HA -0.144 4.327 4.470 0.002 0.000 0.228 27 S C 2.077 176.632 174.600 -0.075 0.000 1.027 27 S CA 1.428 59.617 58.200 -0.018 0.000 0.991 27 S CB -0.515 62.682 63.200 -0.005 0.000 0.823 27 S HN 0.319 nan 8.310 nan 0.000 0.469 28 S N 2.149 117.798 115.700 -0.085 0.000 2.355 28 S HA 0.139 4.610 4.470 0.002 0.000 0.222 28 S C 1.812 176.169 174.600 -0.406 0.000 1.031 28 S CA 1.254 59.295 58.200 -0.265 0.000 0.993 28 S CB -0.571 62.494 63.200 -0.224 0.000 0.859 28 S HN 0.440 nan 8.310 nan 0.000 0.453 29 L N 1.491 122.571 121.223 -0.239 0.000 2.083 29 L HA -0.137 4.205 4.340 0.002 0.000 0.209 29 L C 2.586 179.476 176.870 0.033 0.000 1.083 29 L CA 1.411 56.209 54.840 -0.070 0.000 0.752 29 L CB -0.603 41.461 42.059 0.008 0.000 0.899 29 L HN 0.509 nan 8.230 nan 0.000 0.433 30 E N -0.839 119.343 120.200 -0.029 0.000 2.482 30 E HA -0.093 4.258 4.350 0.002 0.000 0.196 30 E C 1.697 178.267 176.600 -0.050 0.000 1.047 30 E CA 0.852 57.247 56.400 -0.009 0.000 0.869 30 E CB -0.014 29.680 29.700 -0.010 0.000 0.836 30 E HN 0.302 nan 8.360 nan 0.000 0.520 31 S N 0.335 115.943 115.700 -0.154 0.000 2.461 31 S HA 0.052 4.524 4.470 0.002 0.000 0.228 31 S C 0.177 174.608 174.600 -0.282 0.000 1.005 31 S CA 0.052 58.110 58.200 -0.237 0.000 0.942 31 S CB -0.271 62.728 63.200 -0.335 0.000 0.776 31 S HN 0.197 nan 8.310 nan 0.000 0.514 32 F N 2.639 122.491 119.950 -0.163 0.000 2.572 32 F HA 0.063 4.591 4.527 0.002 0.000 0.370 32 F C 1.989 177.745 175.800 -0.073 0.000 1.103 32 F CA 0.041 57.969 58.000 -0.119 0.000 1.286 32 F CB 0.007 38.934 39.000 -0.120 0.000 1.105 32 F HN -0.054 nan 8.300 nan 0.000 0.583 33 T N 1.672 116.296 114.554 0.116 0.000 2.665 33 T HA -0.194 4.157 4.350 0.002 0.000 0.268 33 T C 0.276 175.013 174.700 0.061 0.000 1.035 33 T CA 2.010 64.143 62.100 0.055 0.000 1.151 33 T CB -0.512 68.380 68.868 0.039 0.000 0.862 33 T HN 0.757 nan 8.240 nan 0.000 0.438 34 N N -0.764 117.991 118.700 0.092 0.000 2.934 34 N HA 0.405 5.146 4.740 0.002 0.000 0.253 34 N C -1.112 174.450 175.510 0.087 0.000 1.466 34 N CA -1.072 52.023 53.050 0.076 0.000 0.858 34 N CB 1.106 39.617 38.487 0.040 0.000 1.459 34 N HN -0.104 nan 8.380 nan 0.000 0.532 35 R N -0.456 120.088 120.500 0.074 0.000 2.816 35 R HA 0.293 4.634 4.340 0.002 0.000 0.382 35 R C -0.884 175.479 176.300 0.104 0.000 1.140 35 R CA -0.515 55.593 56.100 0.014 0.000 1.050 35 R CB -0.170 30.094 30.300 -0.061 0.000 1.396 35 R HN 0.385 nan 8.270 nan 0.000 0.583 36 F N 1.422 121.361 119.950 -0.018 0.000 2.459 36 F HA -0.053 4.475 4.527 0.002 0.000 0.346 36 F C 1.454 177.293 175.800 0.064 0.000 1.128 36 F CA -0.816 57.199 58.000 0.025 0.000 1.268 36 F CB 0.537 39.540 39.000 0.005 0.000 1.161 36 F HN 0.219 nan 8.300 nan 0.000 0.583 37 Y N 0.714 120.579 120.300 -0.726 0.000 2.421 37 Y HA -0.006 4.545 4.550 0.002 0.000 0.292 37 Y C 1.514 177.251 175.900 -0.272 0.000 1.136 37 Y CA 1.236 59.030 58.100 -0.509 0.000 1.255 37 Y CB -1.922 36.051 38.460 -0.811 0.000 0.991 37 Y HN 0.474 nan 8.280 nan 0.000 0.552 38 T N -2.019 112.150 114.554 -0.643 0.000 3.129 38 T HA 0.262 4.613 4.350 0.002 0.000 0.267 38 T C 0.466 175.119 174.700 -0.078 0.000 1.018 38 T CA 0.095 61.942 62.100 -0.421 0.000 0.903 38 T CB -0.811 67.723 68.868 -0.556 0.000 1.067 38 T HN 0.444 nan 8.240 nan 0.000 0.549 39 T N -1.831 112.742 114.554 0.032 0.000 2.945 39 T HA 0.408 4.759 4.350 0.002 0.000 0.286 39 T C 1.252 175.973 174.700 0.034 0.000 1.025 39 T CA -0.448 61.691 62.100 0.064 0.000 1.039 39 T CB 1.460 70.397 68.868 0.113 0.000 1.068 39 T HN -0.073 nan 8.240 nan 0.000 0.497 40 T N 1.571 116.147 114.554 0.036 0.000 2.788 40 T HA -0.127 4.224 4.350 0.002 0.000 0.268 40 T C 2.285 177.013 174.700 0.047 0.000 1.044 40 T CA 1.929 64.052 62.100 0.037 0.000 1.139 40 T CB -0.621 68.272 68.868 0.041 0.000 0.867 40 T HN 0.875 nan 8.240 nan 0.000 0.454 41 S N 1.118 116.859 115.700 0.067 0.000 2.402 41 S HA 0.023 4.494 4.470 0.002 0.000 0.229 41 S C 2.402 176.963 174.600 -0.066 0.000 1.021 41 S CA 1.007 59.262 58.200 0.090 0.000 0.974 41 S CB -0.978 62.324 63.200 0.169 0.000 0.800 41 S HN 0.507 nan 8.310 nan 0.000 0.484 42 G N 1.588 110.372 108.800 -0.027 0.000 2.422 42 G HA2 0.064 4.025 3.960 0.002 0.000 0.218 42 G HA3 0.064 4.025 3.960 0.002 0.000 0.218 42 G C 1.623 176.468 174.900 -0.092 0.000 1.146 42 G CA 0.770 45.828 45.100 -0.070 0.000 0.769 42 G HN 0.748 nan 8.290 nan 0.000 0.547 43 A N 0.037 122.833 122.820 -0.040 0.000 1.898 43 A HA -0.023 4.299 4.320 0.002 0.000 0.216 43 A C 2.303 179.860 177.584 -0.045 0.000 1.181 43 A CA 2.111 54.137 52.037 -0.018 0.000 0.620 43 A CB -0.397 18.609 19.000 0.011 0.000 0.819 43 A HN 0.373 nan 8.150 nan 0.000 0.442 44 Q N -0.189 119.582 119.800 -0.049 0.000 2.170 44 Q HA -0.003 4.338 4.340 0.002 0.000 0.203 44 Q C 2.026 177.921 176.000 -0.175 0.000 0.976 44 Q CA 1.769 57.571 55.803 -0.003 0.000 0.858 44 Q CB -0.577 28.264 28.738 0.172 0.000 0.907 44 Q HN 0.586 nan 8.270 nan 0.000 0.433 45 A N -0.720 121.716 122.820 -0.639 0.000 1.933 45 A HA -0.180 4.141 4.320 0.002 0.000 0.218 45 A C 2.238 179.675 177.584 -0.244 0.000 1.175 45 A CA 1.790 53.295 52.037 -0.885 0.000 0.628 45 A CB -1.001 17.398 19.000 -1.002 0.000 0.814 45 A HN 0.428 nan 8.150 nan 0.000 0.444 46 S N -0.196 115.408 115.700 -0.159 0.000 2.356 46 S HA -0.194 4.278 4.470 0.002 0.000 0.223 46 S C 1.670 176.239 174.600 -0.051 0.000 1.032 46 S CA 1.735 59.883 58.200 -0.086 0.000 1.005 46 S CB -0.520 62.658 63.200 -0.037 0.000 0.867 46 S HN 0.555 nan 8.310 nan 0.000 0.449 47 D N -0.091 120.308 120.400 -0.001 0.000 2.149 47 D HA -0.104 4.537 4.640 0.002 0.000 0.198 47 D C 1.314 177.657 176.300 0.073 0.000 0.990 47 D CA 0.956 54.976 54.000 0.033 0.000 0.839 47 D CB -0.452 40.388 40.800 0.067 0.000 0.948 47 D HN 0.669 nan 8.370 nan 0.000 0.460 48 W N 1.226 122.504 121.300 -0.037 0.000 2.379 48 W HA -0.071 4.589 4.660 0.001 0.000 0.307 48 W C 2.089 178.563 176.519 -0.075 0.000 1.200 48 W CA 1.044 58.405 57.345 0.027 0.000 1.297 48 W CB -0.311 29.280 29.460 0.219 0.000 1.140 48 W HN -0.130 nan 8.180 nan 0.000 0.507 49 I N 0.669 121.243 120.570 0.006 0.000 2.226 49 I HA -0.311 3.860 4.170 0.002 0.000 0.245 49 I C 2.616 178.386 176.117 -0.579 0.000 1.100 49 I CA 1.466 62.522 61.300 -0.406 0.000 1.374 49 I CB -1.081 36.636 38.000 -0.471 0.000 1.057 49 I HN 0.084 nan 8.210 nan 0.000 0.413 50 A N 0.073 122.689 122.820 -0.340 0.000 1.908 50 A HA -0.208 4.113 4.320 0.002 0.000 0.218 50 A C 2.489 179.990 177.584 -0.138 0.000 1.181 50 A CA 2.277 54.197 52.037 -0.196 0.000 0.627 50 A CB -0.729 18.216 19.000 -0.092 0.000 0.818 50 A HN 0.392 nan 8.150 nan 0.000 0.445 51 S N -0.365 115.223 115.700 -0.187 0.000 2.368 51 S HA -0.119 4.352 4.470 0.002 0.000 0.224 51 S C 1.915 176.376 174.600 -0.233 0.000 1.029 51 S CA 1.228 59.319 58.200 -0.181 0.000 0.988 51 S CB -0.263 62.819 63.200 -0.197 0.000 0.838 51 S HN 0.593 nan 8.310 nan 0.000 0.462 52 E N 0.219 120.168 120.200 -0.418 0.000 2.077 52 E HA -0.122 4.229 4.350 0.002 0.000 0.193 52 E C 1.769 178.374 176.600 0.008 0.000 0.989 52 E CA 0.927 57.123 56.400 -0.341 0.000 0.800 52 E CB -0.206 29.130 29.700 -0.608 0.000 0.746 52 E HN 0.606 nan 8.360 nan 0.000 0.452 53 W N 1.402 122.581 121.300 -0.201 0.000 2.388 53 W HA -0.097 4.564 4.660 0.002 0.000 0.294 53 W C 2.461 178.912 176.519 -0.113 0.000 1.212 53 W CA 0.597 57.857 57.345 -0.143 0.000 1.271 53 W CB -1.062 28.339 29.460 -0.099 0.000 1.126 53 W HN 0.197 nan 8.180 nan 0.000 0.535 54 Q N 0.759 120.631 119.800 0.120 0.000 2.084 54 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 54 Q C 2.223 178.230 176.000 0.012 0.000 0.978 54 Q CA 2.599 58.434 55.803 0.053 0.000 0.844 54 Q CB -0.706 28.047 28.738 0.025 0.000 0.898 54 Q HN 0.089 nan 8.270 nan 0.000 0.426 55 A N 0.029 122.840 122.820 -0.013 0.000 1.930 55 A HA -0.093 4.229 4.320 0.002 0.000 0.217 55 A C 2.079 179.643 177.584 -0.033 0.000 1.175 55 A CA 1.310 53.328 52.037 -0.031 0.000 0.627 55 A CB -0.655 18.312 19.000 -0.053 0.000 0.815 55 A HN 0.458 nan 8.150 nan 0.000 0.443 56 L N 0.235 121.438 121.223 -0.034 0.000 2.093 56 L HA -0.147 4.195 4.340 0.002 0.000 0.208 56 L C 2.942 179.767 176.870 -0.075 0.000 1.085 56 L CA 1.486 56.284 54.840 -0.071 0.000 0.755 56 L CB -0.467 41.521 42.059 -0.117 0.000 0.904 56 L HN 0.602 nan 8.230 nan 0.000 0.435 57 S N 0.251 115.921 115.700 -0.051 0.000 2.447 57 S HA -0.114 4.357 4.470 0.002 0.000 0.233 57 S C 2.070 176.657 174.600 -0.020 0.000 1.006 57 S CA 0.755 58.934 58.200 -0.035 0.000 0.957 57 S CB -0.226 62.977 63.200 0.005 0.000 0.773 57 S HN 0.336 nan 8.310 nan 0.000 0.507 58 A N 1.456 124.263 122.820 -0.021 0.000 2.015 58 A HA 0.058 4.379 4.320 0.002 0.000 0.219 58 A C 2.357 179.927 177.584 -0.022 0.000 1.163 58 A CA 1.535 53.563 52.037 -0.016 0.000 0.646 58 A CB -0.948 18.043 19.000 -0.016 0.000 0.806 58 A HN 0.606 nan 8.150 nan 0.000 0.448 59 S N -0.188 115.492 115.700 -0.034 0.000 2.336 59 S HA 0.013 4.484 4.470 0.002 0.000 0.214 59 S C 0.711 175.294 174.600 -0.028 0.000 1.032 59 S CA 0.139 58.316 58.200 -0.038 0.000 1.001 59 S CB -0.601 62.565 63.200 -0.057 0.000 0.953 59 S HN 0.363 nan 8.310 nan 0.000 0.430 60 L N 3.705 124.911 121.223 -0.028 0.000 2.685 60 L HA 0.006 4.347 4.340 0.002 0.000 0.305 60 L C -2.071 174.797 176.870 -0.003 0.000 1.258 60 L CA -0.603 54.231 54.840 -0.009 0.000 0.876 60 L CB -0.794 41.263 42.059 -0.003 0.000 1.124 60 L HN 0.189 nan 8.230 nan 0.000 0.507 61 P HA 0.123 nan 4.420 nan 0.000 0.292 61 P C -0.578 176.718 177.300 -0.006 0.000 1.287 61 P CA -0.488 62.607 63.100 -0.008 0.000 0.800 61 P CB 0.692 32.381 31.700 -0.018 0.000 0.945 62 N N 0.099 118.800 118.700 0.001 0.000 2.686 62 N HA -0.184 4.557 4.740 0.002 0.000 0.261 62 N C -0.021 175.509 175.510 0.033 0.000 1.001 62 N CA 1.088 54.145 53.050 0.011 0.000 0.764 62 N CB -1.272 37.213 38.487 -0.003 0.000 0.898 62 N HN 0.640 nan 8.380 nan 0.000 0.544 63 A N -0.118 122.727 122.820 0.041 0.000 2.295 63 A HA 0.702 5.023 4.320 0.002 0.000 0.318 63 A C 0.403 178.036 177.584 0.081 0.000 1.134 63 A CA -0.261 51.819 52.037 0.072 0.000 0.827 63 A CB 1.560 20.595 19.000 0.058 0.000 1.136 63 A HN 0.269 nan 8.150 nan 0.000 0.493 64 S N 0.352 116.122 115.700 0.118 0.000 2.536 64 S HA 0.645 5.116 4.470 0.002 0.000 0.287 64 S C -1.314 173.376 174.600 0.150 0.000 1.101 64 S CA -0.440 57.830 58.200 0.117 0.000 0.950 64 S CB 1.318 64.588 63.200 0.118 0.000 1.056 64 S HN 0.888 nan 8.310 nan 0.000 0.481 65 V N 4.539 124.534 119.914 0.135 0.000 2.487 65 V HA 0.635 4.756 4.120 0.002 0.000 0.298 65 V C -0.756 175.414 176.094 0.125 0.000 1.028 65 V CA -0.655 61.746 62.300 0.169 0.000 0.860 65 V CB 1.643 33.569 31.823 0.170 0.000 0.991 65 V HN 0.916 nan 8.190 nan 0.000 0.427 66 K N 3.167 123.650 120.400 0.137 0.000 2.482 66 K HA 0.718 5.039 4.320 0.002 0.000 0.257 66 K C -1.229 175.417 176.600 0.076 0.000 0.969 66 K CA -0.777 55.565 56.287 0.091 0.000 0.842 66 K CB 2.472 35.023 32.500 0.085 0.000 1.359 66 K HN 0.593 nan 8.250 nan 0.000 0.441 67 Q N 0.964 120.786 119.800 0.037 0.000 2.330 67 Q HA 0.434 4.775 4.340 0.002 0.000 0.269 67 Q C -1.194 174.794 176.000 -0.019 0.000 1.022 67 Q CA -0.936 54.876 55.803 0.014 0.000 0.796 67 Q CB 2.304 31.040 28.738 -0.002 0.000 1.271 67 Q HN 0.264 nan 8.270 nan 0.000 0.450 68 V N 2.174 122.062 119.914 -0.043 0.000 2.432 68 V HA 0.255 4.376 4.120 0.002 0.000 0.275 68 V C 0.112 175.994 176.094 -0.354 0.000 1.043 68 V CA -0.425 61.778 62.300 -0.162 0.000 0.925 68 V CB 1.486 33.227 31.823 -0.137 0.000 0.985 68 V HN 0.739 nan 8.190 nan 0.000 0.466 69 S N 3.439 118.948 115.700 -0.318 0.000 2.580 69 S HA 0.479 4.950 4.470 0.002 0.000 0.274 69 S C -0.460 173.800 174.600 -0.567 0.000 1.329 69 S CA -0.277 57.719 58.200 -0.341 0.000 1.036 69 S CB 0.289 63.379 63.200 -0.182 0.000 0.919 69 S HN 0.830 nan 8.310 nan 0.000 0.515 70 H N -0.263 118.674 119.070 -0.221 0.000 2.768 70 H HA 0.419 4.976 4.556 0.002 0.000 0.371 70 H C -0.520 174.536 175.328 -0.453 0.000 1.151 70 H CA -0.656 55.185 56.048 -0.345 0.000 1.165 70 H CB 1.321 30.761 29.762 -0.537 0.000 1.722 70 H HN 0.447 nan 8.280 nan 0.000 0.543 71 S N 0.937 116.528 115.700 -0.181 0.000 2.545 71 S HA 0.407 4.878 4.470 0.002 0.000 0.275 71 S C 1.184 175.679 174.600 -0.174 0.000 1.299 71 S CA 0.515 58.624 58.200 -0.151 0.000 1.048 71 S CB 0.848 64.016 63.200 -0.053 0.000 0.938 71 S HN 1.031 nan 8.310 nan 0.000 0.496 72 G N 1.678 110.414 108.800 -0.106 0.000 2.218 72 G HA2 -0.171 3.790 3.960 0.002 0.000 0.216 72 G HA3 -0.171 3.790 3.960 0.002 0.000 0.216 72 G C -0.322 174.660 174.900 0.137 0.000 0.994 72 G CA 0.240 45.372 45.100 0.053 0.000 0.637 72 G HN 1.054 nan 8.290 nan 0.000 0.505 73 Y N -2.613 117.690 120.300 0.006 0.000 2.641 73 Y HA 0.736 5.288 4.550 0.002 0.000 0.333 73 Y C 0.151 176.041 175.900 -0.018 0.000 1.174 73 Y CA -0.969 57.089 58.100 -0.070 0.000 1.057 73 Y CB 0.121 38.515 38.460 -0.109 0.000 1.322 73 Y HN -0.175 nan 8.280 nan 0.000 0.457 74 N N -0.005 118.758 118.700 0.104 0.000 2.405 74 N HA -0.025 4.716 4.740 0.002 0.000 0.175 74 N C -0.163 175.415 175.510 0.113 0.000 1.051 74 N CA 0.360 53.438 53.050 0.048 0.000 0.899 74 N CB 0.257 38.756 38.487 0.021 0.000 1.000 74 N HN 0.792 nan 8.380 nan 0.000 0.451 75 Q N 1.517 121.467 119.800 0.249 0.000 2.289 75 Q HA 0.064 4.405 4.340 0.002 0.000 0.273 75 Q C -0.740 175.444 176.000 0.307 0.000 1.029 75 Q CA 0.368 56.310 55.803 0.231 0.000 0.896 75 Q CB 0.504 29.371 28.738 0.215 0.000 1.182 75 Q HN 0.013 nan 8.270 nan 0.000 0.385 76 K N 1.883 122.392 120.400 0.181 0.000 2.123 76 K HA 0.355 4.676 4.320 0.002 0.000 0.259 76 K C -0.614 176.108 176.600 0.204 0.000 0.960 76 K CA -0.625 55.767 56.287 0.174 0.000 0.872 76 K CB 1.693 34.215 32.500 0.038 0.000 1.079 76 K HN 0.505 nan 8.250 nan 0.000 0.440 77 S N 1.049 116.926 115.700 0.294 0.000 2.580 77 S HA 0.210 4.681 4.470 0.002 0.000 0.274 77 S C -0.201 174.460 174.600 0.101 0.000 1.329 77 S CA -0.856 57.492 58.200 0.246 0.000 1.036 77 S CB 0.858 64.306 63.200 0.414 0.000 0.919 77 S HN 0.256 nan 8.310 nan 0.000 0.515 78 V N 3.113 123.045 119.914 0.030 0.000 2.483 78 V HA 0.544 4.665 4.120 0.002 0.000 0.295 78 V C -0.392 175.806 176.094 0.173 0.000 1.035 78 V CA -0.596 61.710 62.300 0.009 0.000 0.896 78 V CB 1.534 33.207 31.823 -0.250 0.000 0.986 78 V HN 0.640 nan 8.190 nan 0.000 0.447 79 V N 5.497 125.563 119.914 0.253 0.000 2.525 79 V HA 0.484 4.606 4.120 0.002 0.000 0.299 79 V C -0.319 176.005 176.094 0.384 0.000 1.034 79 V CA -0.402 62.099 62.300 0.335 0.000 0.863 79 V CB 1.756 33.725 31.823 0.244 0.000 0.999 79 V HN 0.929 nan 8.190 nan 0.000 0.423 80 M N 5.057 124.938 119.600 0.468 0.000 2.268 80 M HA 0.695 5.176 4.480 0.002 0.000 0.344 80 M C -0.193 176.352 176.300 0.408 0.000 1.106 80 M CA -0.068 55.458 55.300 0.376 0.000 1.010 80 M CB 1.824 34.572 32.600 0.247 0.000 1.649 80 M HN 0.854 nan 8.290 nan 0.000 0.443 81 T N 2.783 117.543 114.554 0.344 0.000 2.887 81 T HA 0.719 5.070 4.350 0.002 0.000 0.288 81 T C -0.541 174.337 174.700 0.297 0.000 1.021 81 T CA -0.786 61.549 62.100 0.391 0.000 1.000 81 T CB 1.390 70.533 68.868 0.459 0.000 1.034 81 T HN 0.642 nan 8.240 nan 0.000 0.467 82 I N 1.906 122.623 120.570 0.244 0.000 2.418 82 I HA 0.319 4.490 4.170 0.002 0.000 0.287 82 I C 0.239 176.319 176.117 -0.060 0.000 1.008 82 I CA -0.746 60.617 61.300 0.104 0.000 1.104 82 I CB 2.189 40.263 38.000 0.123 0.000 1.264 82 I HN 0.651 nan 8.210 nan 0.000 0.438 83 T N 4.494 118.996 114.554 -0.086 0.000 2.889 83 T HA 0.343 4.695 4.350 0.002 0.000 0.291 83 T C 0.569 175.112 174.700 -0.261 0.000 0.995 83 T CA -0.303 61.668 62.100 -0.215 0.000 1.092 83 T CB 1.225 70.028 68.868 -0.109 0.000 0.954 83 T HN 0.762 nan 8.240 nan 0.000 0.506 84 G N 0.924 109.509 108.800 -0.358 0.000 2.569 84 G HA2 0.306 4.267 3.960 0.002 0.000 0.249 84 G HA3 0.306 4.267 3.960 0.002 0.000 0.249 84 G C 1.076 175.846 174.900 -0.216 0.000 1.216 84 G CA -0.241 44.677 45.100 -0.303 0.000 0.845 84 G HN 0.762 nan 8.290 nan 0.000 0.568 85 S N -0.426 115.161 115.700 -0.189 0.000 2.486 85 S HA 0.083 4.554 4.470 0.002 0.000 0.220 85 S C 1.389 175.919 174.600 -0.116 0.000 1.011 85 S CA 0.703 58.820 58.200 -0.137 0.000 0.921 85 S CB 0.263 63.388 63.200 -0.125 0.000 0.785 85 S HN 0.449 nan 8.310 nan 0.000 0.517 86 E N 1.901 122.024 120.200 -0.128 0.000 2.207 86 E HA 0.481 4.833 4.350 0.002 0.000 0.197 86 E C 0.623 177.158 176.600 -0.108 0.000 0.914 86 E CA 0.965 57.304 56.400 -0.102 0.000 0.914 86 E CB 0.146 29.790 29.700 -0.094 0.000 0.893 86 E HN 0.488 nan 8.360 nan 0.000 0.479 87 A N 1.886 124.622 122.820 -0.140 0.000 3.165 87 A HA 0.359 4.680 4.320 0.002 0.000 0.331 87 A C -2.083 175.371 177.584 -0.217 0.000 1.034 87 A CA -1.099 50.851 52.037 -0.145 0.000 0.906 87 A CB 0.348 19.270 19.000 -0.130 0.000 1.054 87 A HN -0.040 nan 8.150 nan 0.000 0.484 88 P HA -0.103 nan 4.420 nan 0.000 0.230 88 P C 0.361 177.447 177.300 -0.358 0.000 1.158 88 P CA 1.032 63.941 63.100 -0.318 0.000 0.769 88 P CB 0.172 31.753 31.700 -0.198 0.000 0.807 89 D N -0.803 119.486 120.400 -0.184 0.000 2.349 89 D HA -0.032 4.609 4.640 0.002 0.000 0.215 89 D C 0.197 176.480 176.300 -0.028 0.000 1.016 89 D CA 0.206 54.188 54.000 -0.029 0.000 0.870 89 D CB -0.291 40.528 40.800 0.032 0.000 0.917 89 D HN 0.214 nan 8.370 nan 0.000 0.524 90 E N -0.044 120.030 120.200 -0.210 0.000 2.146 90 E HA 0.324 4.676 4.350 0.002 0.000 0.282 90 E C -1.117 175.295 176.600 -0.312 0.000 0.989 90 E CA -0.607 55.711 56.400 -0.138 0.000 0.799 90 E CB 0.911 30.535 29.700 -0.127 0.000 1.088 90 E HN 0.124 nan 8.360 nan 0.000 0.397 91 W N 3.541 124.786 121.300 -0.091 0.000 2.573 91 W HA 0.388 5.049 4.660 0.002 0.000 0.326 91 W C -0.629 175.779 176.519 -0.186 0.000 1.049 91 W CA -0.669 56.608 57.345 -0.112 0.000 1.220 91 W CB 1.003 30.434 29.460 -0.048 0.000 1.373 91 W HN 0.275 nan 8.180 nan 0.000 0.507 92 I N 4.076 124.646 120.570 -0.000 0.000 2.354 92 I HA 0.384 4.555 4.170 0.002 0.000 0.292 92 I C -0.289 175.769 176.117 -0.098 0.000 0.989 92 I CA -1.401 59.825 61.300 -0.123 0.000 1.188 92 I CB 0.856 38.696 38.000 -0.267 0.000 1.342 92 I HN 0.036 nan 8.210 nan 0.000 0.457 93 V N 7.424 127.262 119.914 -0.127 0.000 2.628 93 V HA 0.564 4.685 4.120 0.002 0.000 0.306 93 V C -0.193 175.903 176.094 0.004 0.000 1.045 93 V CA -0.724 61.463 62.300 -0.188 0.000 0.905 93 V CB 2.791 34.271 31.823 -0.572 0.000 0.997 93 V HN 0.614 nan 8.190 nan 0.000 0.436 94 I N 2.638 123.212 120.570 0.008 0.000 2.619 94 I HA 0.904 5.075 4.170 0.002 0.000 0.292 94 I C -0.061 176.155 176.117 0.165 0.000 1.100 94 I CA 0.020 61.410 61.300 0.151 0.000 1.043 94 I CB 2.082 40.224 38.000 0.237 0.000 1.239 94 I HN 0.788 nan 8.210 nan 0.000 0.420 95 G N 3.657 112.598 108.800 0.236 0.000 2.608 95 G HA2 0.724 4.685 3.960 0.002 0.000 0.291 95 G HA3 0.724 4.685 3.960 0.002 0.000 0.291 95 G C -1.478 173.608 174.900 0.311 0.000 1.425 95 G CA -0.250 44.988 45.100 0.231 0.000 0.787 95 G HN 0.946 nan 8.290 nan 0.000 0.484 96 G N -1.624 107.336 108.800 0.267 0.000 2.721 96 G HA2 0.701 4.662 3.960 0.002 0.000 0.296 96 G HA3 0.701 4.662 3.960 0.002 0.000 0.296 96 G C -1.338 173.774 174.900 0.355 0.000 1.383 96 G CA -0.424 44.864 45.100 0.312 0.000 0.788 96 G HN 1.374 nan 8.290 nan 0.000 0.500 97 H N -1.520 117.716 119.070 0.277 0.000 2.499 97 H HA 0.597 5.154 4.556 0.002 0.000 0.340 97 H C 0.702 176.101 175.328 0.117 0.000 1.148 97 H CA -0.953 55.234 56.048 0.232 0.000 1.215 97 H CB 1.654 31.538 29.762 0.203 0.000 1.529 97 H HN 0.483 nan 8.280 nan 0.000 0.510 98 L N -1.223 120.099 121.223 0.166 0.000 2.585 98 L HA 0.245 4.586 4.340 0.002 0.000 0.226 98 L C 0.026 176.934 176.870 0.063 0.000 1.113 98 L CA -0.254 54.610 54.840 0.040 0.000 0.876 98 L CB -0.676 41.375 42.059 -0.014 0.000 1.072 98 L HN 0.702 nan 8.230 nan 0.000 0.468 99 D N 0.576 121.094 120.400 0.196 0.000 2.348 99 D HA 0.490 5.131 4.640 0.002 0.000 0.249 99 D C -0.027 176.381 176.300 0.181 0.000 1.110 99 D CA 0.081 54.161 54.000 0.133 0.000 0.967 99 D CB 1.592 42.412 40.800 0.034 0.000 1.139 99 D HN 0.272 nan 8.370 nan 0.000 0.466 100 S N -0.994 114.782 115.700 0.126 0.000 2.627 100 S HA 0.700 5.171 4.470 0.002 0.000 0.283 100 S C -0.662 174.012 174.600 0.124 0.000 1.127 100 S CA -0.789 57.472 58.200 0.103 0.000 0.863 100 S CB 2.080 65.320 63.200 0.066 0.000 1.121 100 S HN 0.711 nan 8.310 nan 0.000 0.479 101 T N -0.022 114.512 114.554 -0.033 0.000 2.889 101 T HA 0.550 4.901 4.350 0.002 0.000 0.315 101 T C -0.906 173.662 174.700 -0.220 0.000 1.291 101 T CA -0.506 61.531 62.100 -0.105 0.000 1.028 101 T CB 1.042 69.841 68.868 -0.116 0.000 1.235 101 T HN 1.093 nan 8.240 nan 0.000 0.491 102 I N 0.675 121.084 120.570 -0.267 0.000 3.947 102 I HA 0.799 4.970 4.170 0.002 0.000 0.327 102 I C 0.637 176.646 176.117 -0.181 0.000 1.519 102 I CA -0.223 60.973 61.300 -0.172 0.000 1.122 102 I CB 0.506 38.426 38.000 -0.134 0.000 1.146 102 I HN 0.986 nan 8.210 nan 0.000 0.442 103 G N 0.889 109.547 108.800 -0.238 0.000 2.353 103 G HA2 0.074 4.036 3.960 0.002 0.000 0.424 103 G HA3 0.074 4.036 3.960 0.002 0.000 0.424 103 G C 0.331 175.129 174.900 -0.170 0.000 1.320 103 G CA -0.165 44.880 45.100 -0.092 0.000 0.995 103 G HN 0.420 nan 8.290 nan 0.000 0.580 104 S N -0.510 115.215 115.700 0.042 0.000 2.419 104 S HA -0.198 4.273 4.470 0.002 0.000 0.235 104 S C 1.706 176.321 174.600 0.025 0.000 1.019 104 S CA 2.188 60.441 58.200 0.087 0.000 0.982 104 S CB -0.570 62.704 63.200 0.123 0.000 0.789 104 S HN 1.519 nan 8.310 nan 0.000 0.490 105 H N 0.273 119.295 119.070 -0.080 0.000 2.533 105 H HA 0.250 4.807 4.556 0.002 0.000 0.271 105 H C -0.237 174.952 175.328 -0.232 0.000 1.000 105 H CA 0.340 56.325 56.048 -0.104 0.000 1.149 105 H CB -1.353 28.366 29.762 -0.070 0.000 1.375 105 H HN 0.186 nan 8.280 nan 0.000 0.582 106 T N 3.391 117.414 114.554 -0.885 0.000 2.934 106 T HA 0.078 4.429 4.350 0.002 0.000 0.306 106 T C 0.565 174.855 174.700 -0.684 0.000 1.042 106 T CA 0.523 62.030 62.100 -0.988 0.000 1.145 106 T CB 0.281 68.177 68.868 -1.620 0.000 0.982 106 T HN 0.788 nan 8.240 nan 0.000 0.544 107 N N 0.644 119.124 118.700 -0.367 0.000 3.229 107 N HA 0.282 5.024 4.740 0.002 0.000 0.315 107 N C 0.838 176.296 175.510 -0.086 0.000 1.520 107 N CA -1.048 51.909 53.050 -0.154 0.000 0.769 107 N CB 0.622 39.065 38.487 -0.073 0.000 1.766 107 N HN 0.486 nan 8.380 nan 0.000 0.618 108 E N -1.066 119.119 120.200 -0.025 0.000 2.118 108 E HA -0.242 4.110 4.350 0.002 0.000 0.195 108 E C 0.570 177.165 176.600 -0.008 0.000 0.992 108 E CA 1.412 57.812 56.400 -0.000 0.000 0.804 108 E CB 0.016 29.721 29.700 0.010 0.000 0.741 108 E HN 0.561 nan 8.360 nan 0.000 0.458 109 Q N 0.271 120.059 119.800 -0.020 0.000 2.424 109 Q HA 0.122 4.463 4.340 0.002 0.000 0.204 109 Q C 0.592 176.574 176.000 -0.029 0.000 0.933 109 Q CA 0.121 55.914 55.803 -0.017 0.000 0.929 109 Q CB 0.384 29.115 28.738 -0.011 0.000 1.037 109 Q HN -0.005 nan 8.270 nan 0.000 0.511 110 S N 1.182 116.846 115.700 -0.061 0.000 2.537 110 S HA 0.160 4.631 4.470 0.002 0.000 0.286 110 S C 0.205 174.772 174.600 -0.055 0.000 1.299 110 S CA -0.310 57.841 58.200 -0.081 0.000 1.067 110 S CB 1.073 64.165 63.200 -0.180 0.000 0.864 110 S HN 0.025 nan 8.310 nan 0.000 0.494 111 V N 3.085 122.976 119.914 -0.038 0.000 2.334 111 V HA 0.523 4.644 4.120 0.002 0.000 0.267 111 V C 0.326 176.406 176.094 -0.022 0.000 1.040 111 V CA -0.423 61.865 62.300 -0.020 0.000 0.866 111 V CB 0.429 32.244 31.823 -0.012 0.000 1.019 111 V HN 0.961 nan 8.190 nan 0.000 0.468 112 A N 7.530 130.341 122.820 -0.015 0.000 2.842 112 A HA 0.656 4.977 4.320 0.002 0.000 0.339 112 A C -1.649 175.945 177.584 0.016 0.000 1.177 112 A CA -1.241 50.790 52.037 -0.010 0.000 0.797 112 A CB 0.828 19.809 19.000 -0.032 0.000 1.094 112 A HN 0.586 nan 8.150 nan 0.000 0.474 113 P HA -0.053 nan 4.420 nan 0.000 0.220 113 P C 1.190 178.506 177.300 0.028 0.000 1.148 113 P CA 1.820 64.932 63.100 0.021 0.000 0.803 113 P CB 0.090 31.796 31.700 0.010 0.000 0.782 114 G N -0.330 108.489 108.800 0.032 0.000 2.341 114 G HA2 -0.242 3.719 3.960 0.002 0.000 0.292 114 G HA3 -0.242 3.719 3.960 0.002 0.000 0.292 114 G C 1.077 175.991 174.900 0.023 0.000 1.021 114 G CA 0.391 45.514 45.100 0.038 0.000 0.905 114 G HN 0.545 nan 8.290 nan 0.000 0.508 115 A N -0.623 122.210 122.820 0.020 0.000 1.872 115 A HA 0.107 4.428 4.320 0.002 0.000 0.214 115 A C 2.089 179.678 177.584 0.009 0.000 1.187 115 A CA 2.223 54.270 52.037 0.015 0.000 0.614 115 A CB -0.217 18.794 19.000 0.018 0.000 0.826 115 A HN 0.480 nan 8.150 nan 0.000 0.442 116 D N -0.464 119.940 120.400 0.008 0.000 2.162 116 D HA -0.044 4.597 4.640 0.002 0.000 0.205 116 D C -0.171 176.118 176.300 -0.018 0.000 0.964 116 D CA 0.840 54.834 54.000 -0.010 0.000 0.847 116 D CB -0.023 40.768 40.800 -0.015 0.000 0.988 116 D HN 0.256 nan 8.370 nan 0.000 0.480 117 D N 0.057 120.468 120.400 0.018 0.000 2.477 117 D HA 0.162 4.803 4.640 0.002 0.000 0.239 117 D C -1.137 175.179 176.300 0.027 0.000 1.102 117 D CA -0.288 53.746 54.000 0.057 0.000 0.901 117 D CB 0.495 41.397 40.800 0.170 0.000 1.026 117 D HN -0.141 nan 8.370 nan 0.000 0.515 118 D N 1.963 122.269 120.400 -0.157 0.000 2.819 118 D HA 0.268 4.909 4.640 0.002 0.000 0.326 118 D C 1.245 177.454 176.300 -0.151 0.000 1.408 118 D CA -0.186 53.654 54.000 -0.265 0.000 0.811 118 D CB 0.375 40.726 40.800 -0.749 0.000 1.148 118 D HN 0.275 nan 8.370 nan 0.000 0.457 119 A N -0.268 122.515 122.820 -0.061 0.000 1.978 119 A HA -0.159 4.163 4.320 0.002 0.000 0.220 119 A C 2.238 179.831 177.584 0.015 0.000 1.170 119 A CA 1.993 54.028 52.037 -0.004 0.000 0.636 119 A CB -0.541 18.470 19.000 0.018 0.000 0.810 119 A HN 0.397 nan 8.150 nan 0.000 0.448 120 S N -0.411 115.283 115.700 -0.010 0.000 2.368 120 S HA -0.019 4.452 4.470 0.002 0.000 0.225 120 S C 2.018 176.616 174.600 -0.002 0.000 1.030 120 S CA 1.428 59.624 58.200 -0.007 0.000 0.999 120 S CB -1.141 62.031 63.200 -0.046 0.000 0.844 120 S HN 0.652 nan 8.310 nan 0.000 0.459 121 G N 2.039 110.827 108.800 -0.020 0.000 2.394 121 G HA2 -0.006 3.955 3.960 0.002 0.000 0.215 121 G HA3 -0.006 3.955 3.960 0.002 0.000 0.215 121 G C 1.390 176.351 174.900 0.101 0.000 1.165 121 G CA 0.816 45.931 45.100 0.024 0.000 0.784 121 G HN 0.457 nan 8.290 nan 0.000 0.535 122 I N 2.023 122.652 120.570 0.097 0.000 2.226 122 I HA -0.129 4.042 4.170 0.002 0.000 0.245 122 I C 3.200 179.460 176.117 0.239 0.000 1.100 122 I CA 1.172 62.589 61.300 0.195 0.000 1.374 122 I CB -1.292 36.793 38.000 0.143 0.000 1.057 122 I HN 0.256 nan 8.210 nan 0.000 0.413 123 A N 0.775 123.697 122.820 0.171 0.000 1.930 123 A HA -0.054 4.268 4.320 0.002 0.000 0.217 123 A C 2.584 180.254 177.584 0.144 0.000 1.175 123 A CA 1.728 53.868 52.037 0.172 0.000 0.627 123 A CB -0.661 18.416 19.000 0.128 0.000 0.815 123 A HN 0.403 nan 8.150 nan 0.000 0.443 124 A N -0.441 122.452 122.820 0.122 0.000 1.877 124 A HA -0.022 4.299 4.320 0.002 0.000 0.216 124 A C 2.213 179.870 177.584 0.122 0.000 1.186 124 A CA 1.826 53.932 52.037 0.114 0.000 0.620 124 A CB -0.975 18.093 19.000 0.113 0.000 0.822 124 A HN 0.397 nan 8.150 nan 0.000 0.443 125 V N -0.166 119.845 119.914 0.162 0.000 2.343 125 V HA -0.228 3.893 4.120 0.002 0.000 0.247 125 V C 2.723 178.820 176.094 0.005 0.000 1.051 125 V CA 2.436 64.825 62.300 0.148 0.000 1.036 125 V CB -1.307 30.665 31.823 0.248 0.000 0.654 125 V HN 0.612 nan 8.190 nan 0.000 0.451 126 T N -0.403 114.224 114.554 0.123 0.000 2.720 126 T HA -0.232 4.119 4.350 0.002 0.000 0.268 126 T C 1.935 176.600 174.700 -0.059 0.000 1.037 126 T CA 1.855 63.992 62.100 0.063 0.000 1.144 126 T CB -0.210 68.851 68.868 0.322 0.000 0.864 126 T HN 0.497 nan 8.240 nan 0.000 0.444 127 E N 0.831 121.035 120.200 0.007 0.000 2.152 127 E HA -0.057 4.295 4.350 0.002 0.000 0.192 127 E C 2.074 178.640 176.600 -0.056 0.000 0.983 127 E CA 0.568 56.958 56.400 -0.016 0.000 0.818 127 E CB -0.518 29.198 29.700 0.026 0.000 0.758 127 E HN 0.265 nan 8.360 nan 0.000 0.467 128 V N 0.792 120.681 119.914 -0.042 0.000 2.287 128 V HA -0.276 3.846 4.120 0.002 0.000 0.248 128 V C 2.374 178.365 176.094 -0.171 0.000 1.053 128 V CA 1.958 64.234 62.300 -0.039 0.000 1.027 128 V CB -0.485 31.388 31.823 0.083 0.000 0.646 128 V HN 0.319 nan 8.190 nan 0.000 0.447 129 I N -0.422 119.918 120.570 -0.384 0.000 2.208 129 I HA -0.287 3.885 4.170 0.002 0.000 0.245 129 I C 2.753 178.657 176.117 -0.355 0.000 1.097 129 I CA 1.875 62.806 61.300 -0.616 0.000 1.363 129 I CB -0.478 36.936 38.000 -0.977 0.000 1.051 129 I HN 0.228 nan 8.210 nan 0.000 0.413 130 R N 0.814 121.165 120.500 -0.249 0.000 2.073 130 R HA -0.152 4.189 4.340 0.002 0.000 0.234 130 R C 2.320 178.512 176.300 -0.181 0.000 1.134 130 R CA 1.705 57.699 56.100 -0.176 0.000 0.952 130 R CB -0.187 30.047 30.300 -0.111 0.000 0.850 130 R HN 0.171 nan 8.270 nan 0.000 0.433 131 V N 1.476 121.287 119.914 -0.172 0.000 2.343 131 V HA -0.240 3.882 4.120 0.002 0.000 0.247 131 V C 2.390 178.297 176.094 -0.311 0.000 1.051 131 V CA 1.601 63.774 62.300 -0.211 0.000 1.036 131 V CB -0.379 31.360 31.823 -0.139 0.000 0.654 131 V HN 0.336 nan 8.190 nan 0.000 0.451 132 L N 0.777 121.850 121.223 -0.249 0.000 2.046 132 L HA -0.166 4.176 4.340 0.002 0.000 0.208 132 L C 2.745 179.507 176.870 -0.181 0.000 1.077 132 L CA 1.940 56.639 54.840 -0.234 0.000 0.747 132 L CB -0.775 41.228 42.059 -0.093 0.000 0.896 132 L HN 0.565 nan 8.230 nan 0.000 0.432 133 S N -0.966 114.632 115.700 -0.170 0.000 2.402 133 S HA -0.136 4.335 4.470 0.002 0.000 0.229 133 S C 1.779 176.283 174.600 -0.160 0.000 1.021 133 S CA 0.732 58.853 58.200 -0.132 0.000 0.974 133 S CB -0.218 62.897 63.200 -0.141 0.000 0.800 133 S HN 0.340 nan 8.310 nan 0.000 0.484 134 E N 1.769 121.840 120.200 -0.215 0.000 2.347 134 E HA 0.113 4.464 4.350 0.002 0.000 0.196 134 E C 0.836 177.260 176.600 -0.293 0.000 1.008 134 E CA 0.344 56.613 56.400 -0.217 0.000 0.852 134 E CB -0.339 29.234 29.700 -0.212 0.000 0.783 134 E HN 0.620 nan 8.360 nan 0.000 0.505 135 N N 1.057 119.493 118.700 -0.440 0.000 2.214 135 N HA 0.037 4.778 4.740 0.002 0.000 0.214 135 N C -0.502 174.852 175.510 -0.259 0.000 1.132 135 N CA -0.073 52.626 53.050 -0.585 0.000 0.856 135 N CB 0.348 37.871 38.487 -1.606 0.000 1.020 135 N HN 0.141 nan 8.380 nan 0.000 0.509 136 N N 1.129 119.753 118.700 -0.126 0.000 2.727 136 N HA -0.228 4.513 4.740 0.002 0.000 0.249 136 N C -0.547 175.037 175.510 0.123 0.000 1.048 136 N CA 0.307 53.356 53.050 -0.001 0.000 0.714 136 N CB -1.475 37.011 38.487 -0.002 0.000 0.959 136 N HN 0.241 nan 8.380 nan 0.000 0.544 137 F N 1.802 121.743 119.950 -0.016 0.000 2.608 137 F HA 0.024 4.552 4.527 0.003 0.000 0.380 137 F C 0.688 176.543 175.800 0.091 0.000 1.083 137 F CA 0.229 58.313 58.000 0.141 0.000 1.266 137 F CB 0.585 39.689 39.000 0.173 0.000 1.076 137 F HN 0.037 nan 8.300 nan 0.000 0.574 138 Q N 8.153 127.825 119.800 -0.213 0.000 2.607 138 Q HA 0.329 4.670 4.340 0.002 0.000 0.247 138 Q C -2.367 173.261 176.000 -0.620 0.000 1.033 138 Q CA -2.176 53.413 55.803 -0.357 0.000 0.769 138 Q CB 0.655 29.311 28.738 -0.137 0.000 1.169 138 Q HN 0.436 nan 8.270 nan 0.000 0.508 139 P HA 0.157 nan 4.420 nan 0.000 0.272 139 P C 0.191 177.266 177.300 -0.375 0.000 1.230 139 P CA -0.258 62.389 63.100 -0.754 0.000 0.788 139 P CB 1.694 32.959 31.700 -0.724 0.000 0.949 140 K N 0.633 120.880 120.400 -0.255 0.000 2.167 140 K HA 0.014 4.335 4.320 0.002 0.000 0.203 140 K C 1.150 177.619 176.600 -0.219 0.000 1.052 140 K CA 0.880 57.051 56.287 -0.194 0.000 0.956 140 K CB 0.111 32.529 32.500 -0.135 0.000 0.735 140 K HN 0.414 nan 8.250 nan 0.000 0.451 141 R N 0.213 120.566 120.500 -0.246 0.000 2.782 141 R HA 0.297 4.638 4.340 0.002 0.000 0.258 141 R C -0.291 175.765 176.300 -0.407 0.000 1.055 141 R CA -0.531 55.388 56.100 -0.302 0.000 1.065 141 R CB 1.750 31.893 30.300 -0.262 0.000 1.172 141 R HN -0.121 nan 8.270 nan 0.000 0.510 142 S N 0.622 115.945 115.700 -0.629 0.000 2.601 142 S HA 0.451 4.923 4.470 0.002 0.000 0.271 142 S C -0.075 174.206 174.600 -0.531 0.000 1.305 142 S CA -0.364 57.335 58.200 -0.835 0.000 1.022 142 S CB 0.482 62.539 63.200 -1.904 0.000 0.940 142 S HN 0.280 nan 8.310 nan 0.000 0.525 143 I N 1.551 121.951 120.570 -0.284 0.000 2.533 143 I HA 0.569 4.741 4.170 0.002 0.000 0.290 143 I C -0.439 175.697 176.117 0.032 0.000 1.056 143 I CA -0.827 60.381 61.300 -0.154 0.000 1.057 143 I CB 1.934 39.778 38.000 -0.260 0.000 1.240 143 I HN 0.603 nan 8.210 nan 0.000 0.423 144 A N 6.200 129.026 122.820 0.009 0.000 2.330 144 A HA 0.824 5.145 4.320 0.002 0.000 0.313 144 A C -1.240 176.208 177.584 -0.226 0.000 1.124 144 A CA -0.310 51.769 52.037 0.070 0.000 0.774 144 A CB 0.498 19.607 19.000 0.181 0.000 1.198 144 A HN 0.514 nan 8.150 nan 0.000 0.465 145 F N 2.084 122.074 119.950 0.067 0.000 2.427 145 F HA 0.636 5.164 4.527 0.002 0.000 0.346 145 F C 0.422 176.292 175.800 0.117 0.000 1.120 145 F CA -0.262 57.716 58.000 -0.036 0.000 1.033 145 F CB 1.711 40.489 39.000 -0.369 0.000 1.126 145 F HN 0.380 nan 8.300 nan 0.000 0.462 146 M N 3.044 122.805 119.600 0.269 0.000 2.464 146 M HA 0.694 5.176 4.480 0.002 0.000 0.308 146 M C -0.857 175.447 176.300 0.007 0.000 1.127 146 M CA -0.887 54.464 55.300 0.086 0.000 0.913 146 M CB 2.442 34.884 32.600 -0.264 0.000 1.689 146 M HN 0.631 nan 8.290 nan 0.000 0.445 147 A N 3.067 125.860 122.820 -0.045 0.000 2.360 147 A HA 0.677 4.998 4.320 0.002 0.000 0.309 147 A C -1.548 175.973 177.584 -0.106 0.000 1.311 147 A CA -0.509 51.468 52.037 -0.100 0.000 0.805 147 A CB 0.152 19.036 19.000 -0.194 0.000 1.144 147 A HN 0.722 nan 8.150 nan 0.000 0.486 148 Y N 1.316 121.736 120.300 0.200 0.000 2.309 148 Y HA 0.458 5.009 4.550 0.002 0.000 0.327 148 Y C 1.059 177.027 175.900 0.113 0.000 1.172 148 Y CA 0.111 58.308 58.100 0.162 0.000 1.280 148 Y CB 0.912 39.454 38.460 0.137 0.000 1.234 148 Y HN 0.759 nan 8.280 nan 0.000 0.512 149 A N 2.393 125.359 122.820 0.244 0.000 2.351 149 A HA 0.554 4.875 4.320 0.002 0.000 0.257 149 A C 0.929 178.476 177.584 -0.062 0.000 1.087 149 A CA -0.096 52.015 52.037 0.123 0.000 0.798 149 A CB -0.591 18.562 19.000 0.255 0.000 1.033 149 A HN 1.724 nan 8.150 nan 0.000 0.488 150 A N 0.153 122.849 122.820 -0.206 0.000 2.832 150 A HA -0.171 4.150 4.320 0.002 0.000 0.280 150 A C 1.306 178.608 177.584 -0.470 0.000 1.464 150 A CA 1.245 52.960 52.037 -0.537 0.000 0.804 150 A CB -1.977 16.486 19.000 -0.895 0.000 1.020 150 A HN 1.028 nan 8.150 nan 0.000 0.563 151 E N 0.091 120.082 120.200 -0.348 0.000 2.150 151 E HA -0.173 4.178 4.350 0.002 0.000 0.193 151 E C 1.366 177.704 176.600 -0.437 0.000 0.985 151 E CA 1.401 57.550 56.400 -0.419 0.000 0.814 151 E CB -0.040 29.292 29.700 -0.613 0.000 0.752 151 E HN 0.767 nan 8.360 nan 0.000 0.466 152 E N 0.264 120.208 120.200 -0.428 0.000 2.511 152 E HA -0.037 4.314 4.350 0.002 0.000 0.196 152 E C 1.173 177.601 176.600 -0.287 0.000 1.066 152 E CA 0.463 56.688 56.400 -0.292 0.000 0.871 152 E CB 0.610 30.181 29.700 -0.215 0.000 0.863 152 E HN 0.205 nan 8.360 nan 0.000 0.520 153 V N -3.468 116.169 119.914 -0.462 0.000 2.804 153 V HA 0.660 4.781 4.120 0.002 0.000 0.360 153 V C 0.714 176.571 176.094 -0.395 0.000 1.282 153 V CA -0.070 61.941 62.300 -0.481 0.000 1.274 153 V CB 0.218 31.488 31.823 -0.921 0.000 1.415 153 V HN 0.100 nan 8.190 nan 0.000 0.610 154 G N 0.962 109.588 108.800 -0.291 0.000 2.151 154 G HA2 -0.151 3.810 3.960 0.002 0.000 0.156 154 G HA3 -0.151 3.810 3.960 0.002 0.000 0.156 154 G C 0.180 174.931 174.900 -0.250 0.000 1.017 154 G CA -0.306 44.656 45.100 -0.230 0.000 0.686 154 G HN 1.180 nan 8.290 nan 0.000 0.503 155 L N -1.960 119.089 121.223 -0.290 0.000 3.717 155 L HA -0.290 4.052 4.340 0.002 0.000 0.414 155 L C 2.215 178.912 176.870 -0.289 0.000 1.228 155 L CA 1.297 55.957 54.840 -0.300 0.000 0.918 155 L CB -1.557 40.323 42.059 -0.298 0.000 1.865 155 L HN 0.537 nan 8.230 nan 0.000 0.922 156 R N 0.427 120.746 120.500 -0.301 0.000 2.073 156 R HA -0.036 4.305 4.340 0.002 0.000 0.229 156 R C 2.256 178.414 176.300 -0.237 0.000 1.120 156 R CA 1.369 57.330 56.100 -0.231 0.000 0.967 156 R CB -0.201 29.965 30.300 -0.223 0.000 0.862 156 R HN 0.576 nan 8.270 nan 0.000 0.436 157 G N 0.968 109.591 108.800 -0.295 0.000 2.404 157 G HA2 -0.284 3.677 3.960 0.002 0.000 0.215 157 G HA3 -0.284 3.677 3.960 0.002 0.000 0.215 157 G C 1.565 176.401 174.900 -0.107 0.000 1.174 157 G CA 1.043 45.942 45.100 -0.335 0.000 0.780 157 G HN 0.440 nan 8.290 nan 0.000 0.537 158 S N -0.106 115.437 115.700 -0.261 0.000 2.406 158 S HA -0.102 4.370 4.470 0.002 0.000 0.228 158 S C 2.184 176.497 174.600 -0.479 0.000 1.020 158 S CA 1.445 59.327 58.200 -0.529 0.000 0.965 158 S CB -0.289 62.291 63.200 -1.034 0.000 0.798 158 S HN 0.524 nan 8.310 nan 0.000 0.488 159 Q N 1.242 120.834 119.800 -0.346 0.000 2.084 159 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 159 Q C 1.280 177.162 176.000 -0.197 0.000 0.978 159 Q CA 1.914 57.551 55.803 -0.276 0.000 0.844 159 Q CB -0.262 28.358 28.738 -0.198 0.000 0.898 159 Q HN 0.484 nan 8.270 nan 0.000 0.426 160 D N 0.325 120.664 120.400 -0.102 0.000 2.117 160 D HA -0.130 4.511 4.640 0.002 0.000 0.197 160 D C 1.978 178.283 176.300 0.008 0.000 0.987 160 D CA 0.903 54.912 54.000 0.014 0.000 0.829 160 D CB -0.117 40.800 40.800 0.195 0.000 0.961 160 D HN 0.294 nan 8.370 nan 0.000 0.460 161 L N 0.484 121.698 121.223 -0.015 0.000 2.056 161 L HA -0.107 4.234 4.340 0.002 0.000 0.207 161 L C 2.494 179.203 176.870 -0.269 0.000 1.078 161 L CA 1.035 55.859 54.840 -0.026 0.000 0.749 161 L CB -0.324 41.774 42.059 0.066 0.000 0.901 161 L HN -0.029 nan 8.230 nan 0.000 0.433 162 A N 0.198 122.595 122.820 -0.706 0.000 1.902 162 A HA -0.216 4.105 4.320 0.002 0.000 0.217 162 A C 1.990 179.465 177.584 -0.182 0.000 1.181 162 A CA 1.978 53.468 52.037 -0.911 0.000 0.623 162 A CB -0.553 17.766 19.000 -1.136 0.000 0.818 162 A HN 0.429 nan 8.150 nan 0.000 0.443 163 N N -0.695 117.924 118.700 -0.136 0.000 2.244 163 N HA -0.127 4.614 4.740 0.002 0.000 0.183 163 N C 1.826 177.370 175.510 0.057 0.000 1.016 163 N CA 1.524 54.561 53.050 -0.022 0.000 0.866 163 N CB -0.395 38.065 38.487 -0.045 0.000 0.980 163 N HN 0.644 nan 8.380 nan 0.000 0.430 164 Q N -0.189 119.660 119.800 0.082 0.000 2.079 164 Q HA -0.052 4.289 4.340 0.002 0.000 0.200 164 Q C 1.474 177.589 176.000 0.191 0.000 0.974 164 Q CA 1.350 57.227 55.803 0.124 0.000 0.840 164 Q CB -0.375 28.442 28.738 0.133 0.000 0.898 164 Q HN 0.334 nan 8.270 nan 0.000 0.430 165 Y N 0.905 121.241 120.300 0.060 0.000 2.165 165 Y HA -0.194 4.357 4.550 0.002 0.000 0.286 165 Y C 2.220 178.248 175.900 0.213 0.000 1.155 165 Y CA 1.706 59.877 58.100 0.118 0.000 1.164 165 Y CB -0.349 38.239 38.460 0.214 0.000 0.978 165 Y HN 0.148 nan 8.280 nan 0.000 0.513 166 K N 0.227 120.879 120.400 0.419 0.000 2.057 166 K HA -0.167 4.154 4.320 0.002 0.000 0.206 166 K C 2.317 179.000 176.600 0.139 0.000 1.050 166 K CA 1.660 58.118 56.287 0.286 0.000 0.935 166 K CB -0.324 32.258 32.500 0.136 0.000 0.715 166 K HN 0.419 nan 8.250 nan 0.000 0.439 167 S N 0.420 116.179 115.700 0.098 0.000 2.419 167 S HA -0.111 4.360 4.470 0.002 0.000 0.233 167 S C 1.376 176.001 174.600 0.041 0.000 1.016 167 S CA 1.098 59.329 58.200 0.051 0.000 0.974 167 S CB -0.170 63.052 63.200 0.035 0.000 0.786 167 S HN 0.413 nan 8.310 nan 0.000 0.492 168 E N 0.793 121.016 120.200 0.038 0.000 2.502 168 E HA 0.263 4.615 4.350 0.002 0.000 0.194 168 E C 1.174 177.788 176.600 0.024 0.000 1.062 168 E CA 0.149 56.549 56.400 -0.000 0.000 0.867 168 E CB -0.322 29.333 29.700 -0.075 0.000 0.888 168 E HN 0.717 nan 8.360 nan 0.000 0.510 169 G N 2.396 111.241 108.800 0.074 0.000 2.179 169 G HA2 -0.318 3.643 3.960 0.002 0.000 0.257 169 G HA3 -0.318 3.643 3.960 0.002 0.000 0.257 169 G C 0.025 175.004 174.900 0.131 0.000 1.010 169 G CA 0.036 45.197 45.100 0.101 0.000 0.736 169 G HN 0.102 nan 8.290 nan 0.000 0.513 170 K N 0.301 120.777 120.400 0.127 0.000 2.451 170 K HA 0.035 4.356 4.320 0.002 0.000 0.280 170 K C 0.490 177.241 176.600 0.252 0.000 1.020 170 K CA -0.160 56.190 56.287 0.104 0.000 1.008 170 K CB 0.487 32.907 32.500 -0.133 0.000 0.917 170 K HN 0.447 nan 8.250 nan 0.000 0.478 171 N N 3.119 121.975 118.700 0.260 0.000 2.663 171 N HA 0.051 4.792 4.740 0.002 0.000 0.250 171 N C -0.930 174.701 175.510 0.202 0.000 1.129 171 N CA -0.398 52.802 53.050 0.251 0.000 0.995 171 N CB 0.474 39.068 38.487 0.179 0.000 1.324 171 N HN 0.132 nan 8.380 nan 0.000 0.512 172 V N 4.341 124.276 119.914 0.035 0.000 2.389 172 V HA 0.021 4.142 4.120 0.002 0.000 0.264 172 V C 1.387 177.440 176.094 -0.068 0.000 1.049 172 V CA -0.307 61.885 62.300 -0.179 0.000 0.932 172 V CB 1.217 32.568 31.823 -0.787 0.000 1.011 172 V HN 0.484 nan 8.190 nan 0.000 0.475 173 V N 3.788 123.660 119.914 -0.070 0.000 2.719 173 V HA 0.013 4.134 4.120 0.002 0.000 0.252 173 V C 0.871 176.828 176.094 -0.228 0.000 1.065 173 V CA 1.424 63.662 62.300 -0.104 0.000 1.086 173 V CB -0.209 31.537 31.823 -0.128 0.000 0.700 173 V HN 0.996 nan 8.190 nan 0.000 0.467 174 S N -1.212 114.303 115.700 -0.308 0.000 2.558 174 S HA 0.774 5.246 4.470 0.002 0.000 0.277 174 S C -0.980 173.414 174.600 -0.344 0.000 1.143 174 S CA -0.149 57.718 58.200 -0.555 0.000 0.865 174 S CB 1.893 64.488 63.200 -1.008 0.000 1.102 174 S HN 0.655 nan 8.310 nan 0.000 0.454 175 A N 2.203 124.885 122.820 -0.230 0.000 2.357 175 A HA 0.747 5.068 4.320 0.002 0.000 0.295 175 A C -0.957 176.730 177.584 0.172 0.000 1.121 175 A CA -0.607 51.302 52.037 -0.213 0.000 0.742 175 A CB 0.931 19.501 19.000 -0.718 0.000 1.181 175 A HN 1.146 nan 8.150 nan 0.000 0.454 176 L N 2.053 123.369 121.223 0.154 0.000 2.295 176 L HA 0.669 5.010 4.340 0.002 0.000 0.285 176 L C -0.246 176.725 176.870 0.167 0.000 1.035 176 L CA -0.603 54.305 54.840 0.114 0.000 0.806 176 L CB 1.536 43.471 42.059 -0.206 0.000 1.214 176 L HN 0.820 nan 8.230 nan 0.000 0.426 177 Q N 4.566 124.482 119.800 0.193 0.000 2.316 177 Q HA 0.568 4.909 4.340 0.002 0.000 0.264 177 Q C -1.835 174.278 176.000 0.189 0.000 0.987 177 Q CA -0.271 55.691 55.803 0.265 0.000 0.852 177 Q CB 1.804 30.749 28.738 0.345 0.000 1.287 177 Q HN 0.696 nan 8.270 nan 0.000 0.448 178 L N 3.598 124.944 121.223 0.206 0.000 2.316 178 L HA 0.523 4.864 4.340 0.002 0.000 0.280 178 L C -0.943 176.008 176.870 0.135 0.000 1.006 178 L CA -0.618 54.302 54.840 0.134 0.000 0.836 178 L CB 1.637 43.763 42.059 0.111 0.000 1.221 178 L HN 0.625 nan 8.230 nan 0.000 0.418 179 D N 6.706 127.187 120.400 0.134 0.000 2.330 179 D HA 0.465 5.107 4.640 0.002 0.000 0.249 179 D C -0.623 175.768 176.300 0.151 0.000 1.306 179 D CA -0.193 53.911 54.000 0.173 0.000 0.956 179 D CB 0.853 41.837 40.800 0.307 0.000 1.261 179 D HN 0.450 nan 8.370 nan 0.000 0.544 180 M N 1.546 121.125 119.600 -0.036 0.000 4.041 180 M HA -0.162 4.319 4.480 0.002 0.000 0.157 180 M C 0.081 176.100 176.300 -0.469 0.000 1.531 180 M CA 0.577 55.767 55.300 -0.183 0.000 1.095 180 M CB -1.305 31.201 32.600 -0.156 0.000 1.346 180 M HN 0.419 nan 8.290 nan 0.000 0.198 181 T N -2.964 111.309 114.554 -0.469 0.000 3.111 181 T HA 0.316 4.667 4.350 0.002 0.000 0.284 181 T C 0.484 174.918 174.700 -0.442 0.000 0.983 181 T CA 0.267 61.816 62.100 -0.919 0.000 0.900 181 T CB 0.160 68.580 68.868 -0.746 0.000 1.132 181 T HN 0.627 nan 8.240 nan 0.000 0.531 182 N N 0.503 119.147 118.700 -0.094 0.000 2.307 182 N HA 0.236 4.978 4.740 0.002 0.000 0.248 182 N C -1.558 174.077 175.510 0.209 0.000 1.322 182 N CA -0.589 52.534 53.050 0.123 0.000 0.861 182 N CB 0.583 39.103 38.487 0.054 0.000 1.303 182 N HN 0.546 nan 8.380 nan 0.000 0.498 183 Y N 0.720 121.047 120.300 0.046 0.000 2.326 183 Y HA 0.388 4.940 4.550 0.003 0.000 0.329 183 Y C -0.592 175.176 175.900 -0.220 0.000 0.973 183 Y CA -1.035 57.021 58.100 -0.074 0.000 1.162 183 Y CB 0.997 39.419 38.460 -0.063 0.000 1.147 183 Y HN -0.176 nan 8.280 nan 0.000 0.456 184 K N 4.613 124.527 120.400 -0.810 0.000 2.184 184 K HA 0.290 4.611 4.320 0.002 0.000 0.259 184 K C 0.766 176.982 176.600 -0.640 0.000 1.119 184 K CA 0.231 55.988 56.287 -0.884 0.000 0.991 184 K CB 0.023 31.927 32.500 -0.992 0.000 1.522 184 K HN 1.049 nan 8.250 nan 0.000 0.405 185 G N 1.451 110.049 108.800 -0.338 0.000 2.712 185 G HA2 -0.023 3.938 3.960 0.002 0.000 0.212 185 G HA3 -0.023 3.938 3.960 0.002 0.000 0.212 185 G C 0.029 174.894 174.900 -0.059 0.000 1.142 185 G CA 0.052 45.073 45.100 -0.132 0.000 0.789 185 G HN 0.518 nan 8.290 nan 0.000 0.535 186 S N -1.761 113.906 115.700 -0.055 0.000 2.740 186 S HA 0.617 5.089 4.470 0.002 0.000 0.300 186 S C 1.222 175.806 174.600 -0.027 0.000 1.147 186 S CA -0.045 58.152 58.200 -0.004 0.000 0.871 186 S CB 1.578 64.813 63.200 0.058 0.000 1.173 186 S HN 0.196 nan 8.310 nan 0.000 0.510 187 A N 0.065 122.882 122.820 -0.005 0.000 1.930 187 A HA -0.002 4.319 4.320 0.002 0.000 0.217 187 A C 0.812 178.398 177.584 0.002 0.000 1.175 187 A CA 1.296 53.327 52.037 -0.010 0.000 0.627 187 A CB -0.572 18.427 19.000 -0.002 0.000 0.815 187 A HN 0.713 nan 8.150 nan 0.000 0.443 188 Q N 0.483 120.298 119.800 0.024 0.000 2.421 188 Q HA 0.180 4.521 4.340 0.002 0.000 0.255 188 Q C 0.333 176.377 176.000 0.073 0.000 1.013 188 Q CA 0.305 56.130 55.803 0.035 0.000 0.895 188 Q CB 0.567 29.332 28.738 0.045 0.000 1.271 188 Q HN 0.406 nan 8.270 nan 0.000 0.460 189 D N -0.001 120.439 120.400 0.067 0.000 2.137 189 D HA -0.015 4.626 4.640 0.002 0.000 0.202 189 D C -0.179 176.146 176.300 0.042 0.000 0.970 189 D CA 1.012 55.078 54.000 0.110 0.000 0.837 189 D CB 0.517 41.323 40.800 0.010 0.000 0.981 189 D HN 0.172 nan 8.370 nan 0.000 0.475 190 V N 1.148 121.015 119.914 -0.080 0.000 2.686 190 V HA 0.298 4.419 4.120 0.002 0.000 0.306 190 V C -0.363 175.605 176.094 -0.210 0.000 1.065 190 V CA -0.763 61.378 62.300 -0.265 0.000 0.894 190 V CB 2.949 34.388 31.823 -0.640 0.000 1.004 190 V HN -0.258 nan 8.190 nan 0.000 0.424 191 V N 4.858 124.680 119.914 -0.154 0.000 2.407 191 V HA 0.485 4.606 4.120 0.002 0.000 0.291 191 V C -0.672 175.316 176.094 -0.176 0.000 1.018 191 V CA -0.490 61.756 62.300 -0.090 0.000 0.842 191 V CB 1.411 33.330 31.823 0.159 0.000 0.996 191 V HN 0.674 nan 8.190 nan 0.000 0.426 192 F N 4.999 124.858 119.950 -0.151 0.000 2.438 192 F HA 0.411 4.939 4.527 0.002 0.000 0.356 192 F C 0.588 176.411 175.800 0.038 0.000 1.099 192 F CA -0.451 57.495 58.000 -0.090 0.000 1.185 192 F CB 0.636 39.522 39.000 -0.191 0.000 1.115 192 F HN 0.212 nan 8.300 nan 0.000 0.526 193 I N 2.969 123.615 120.570 0.126 0.000 2.474 193 I HA 0.051 4.222 4.170 0.002 0.000 0.287 193 I C 1.293 177.443 176.117 0.055 0.000 1.048 193 I CA 0.124 61.430 61.300 0.009 0.000 1.383 193 I CB 1.151 39.021 38.000 -0.215 0.000 1.412 193 I HN 0.733 nan 8.210 nan 0.000 0.531 194 T N -0.139 114.453 114.554 0.064 0.000 3.023 194 T HA 0.107 4.458 4.350 0.002 0.000 0.253 194 T C 0.214 174.913 174.700 -0.002 0.000 1.038 194 T CA -0.464 61.679 62.100 0.072 0.000 0.962 194 T CB -0.111 68.817 68.868 0.100 0.000 1.018 194 T HN 0.561 nan 8.240 nan 0.000 0.521 195 D N 0.714 121.102 120.400 -0.020 0.000 2.225 195 D HA 0.216 4.857 4.640 0.002 0.000 0.249 195 D C -0.297 176.029 176.300 0.043 0.000 1.052 195 D CA -1.012 52.948 54.000 -0.067 0.000 0.909 195 D CB 0.271 41.035 40.800 -0.060 0.000 1.186 195 D HN 0.283 nan 8.370 nan 0.000 0.431 196 Y N -1.533 118.578 120.300 -0.315 0.000 3.929 196 Y HA -0.257 4.294 4.550 0.002 0.000 0.225 196 Y C 0.458 176.128 175.900 -0.384 0.000 1.200 196 Y CA 1.004 58.706 58.100 -0.664 0.000 1.791 196 Y CB -2.282 35.977 38.460 -0.335 0.000 1.561 196 Y HN 0.765 nan 8.280 nan 0.000 0.657 197 T N -4.006 110.478 114.554 -0.117 0.000 2.883 197 T HA 0.565 4.916 4.350 0.002 0.000 0.296 197 T C -0.971 173.862 174.700 0.221 0.000 1.117 197 T CA -0.784 61.417 62.100 0.168 0.000 1.006 197 T CB 2.759 71.701 68.868 0.122 0.000 1.191 197 T HN 0.088 nan 8.240 nan 0.000 0.508 198 D N 0.178 120.755 120.400 0.295 0.000 2.274 198 D HA 0.413 5.054 4.640 0.002 0.000 0.239 198 D C 1.485 177.893 176.300 0.181 0.000 1.104 198 D CA -0.251 53.905 54.000 0.260 0.000 0.840 198 D CB 1.404 42.395 40.800 0.318 0.000 1.100 198 D HN 0.580 nan 8.370 nan 0.000 0.477 199 S N 2.742 118.512 115.700 0.117 0.000 2.406 199 S HA -0.165 4.306 4.470 0.002 0.000 0.228 199 S C 1.446 176.091 174.600 0.075 0.000 1.020 199 S CA 0.745 58.982 58.200 0.062 0.000 0.965 199 S CB -0.388 62.823 63.200 0.019 0.000 0.798 199 S HN 0.604 nan 8.310 nan 0.000 0.488 200 N N 0.596 119.364 118.700 0.113 0.000 2.120 200 N HA -0.027 4.714 4.740 0.002 0.000 0.188 200 N C 1.474 177.116 175.510 0.221 0.000 1.024 200 N CA 1.455 54.584 53.050 0.130 0.000 0.852 200 N CB -0.300 38.256 38.487 0.114 0.000 1.003 200 N HN 0.382 nan 8.380 nan 0.000 0.424 201 F N 1.870 121.864 119.950 0.072 0.000 2.163 201 F HA -0.056 4.472 4.527 0.002 0.000 0.297 201 F C 2.220 178.075 175.800 0.092 0.000 1.094 201 F CA 1.164 59.226 58.000 0.104 0.000 1.290 201 F CB -0.953 38.104 39.000 0.095 0.000 1.017 201 F HN -0.091 nan 8.300 nan 0.000 0.483 202 T N 0.783 115.259 114.554 -0.130 0.000 2.684 202 T HA -0.208 4.144 4.350 0.002 0.000 0.267 202 T C 1.895 176.384 174.700 -0.353 0.000 1.036 202 T CA 1.635 63.527 62.100 -0.347 0.000 1.148 202 T CB -0.250 68.525 68.868 -0.155 0.000 0.863 202 T HN 0.240 nan 8.240 nan 0.000 0.436 203 Q N -0.052 119.674 119.800 -0.123 0.000 2.124 203 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 203 Q C 2.010 177.969 176.000 -0.068 0.000 0.977 203 Q CA 1.259 57.006 55.803 -0.093 0.000 0.850 203 Q CB -0.599 28.132 28.738 -0.012 0.000 0.901 203 Q HN 0.717 nan 8.270 nan 0.000 0.429 204 Y N 1.354 121.612 120.300 -0.069 0.000 2.128 204 Y HA -0.231 4.320 4.550 0.003 0.000 0.284 204 Y C 2.030 177.884 175.900 -0.077 0.000 1.154 204 Y CA 1.476 59.575 58.100 -0.001 0.000 1.149 204 Y CB -0.414 38.140 38.460 0.156 0.000 0.976 204 Y HN 0.020 nan 8.280 nan 0.000 0.505 205 L N -0.196 120.865 121.223 -0.271 0.000 2.131 205 L HA -0.224 4.117 4.340 0.002 0.000 0.210 205 L C 2.618 179.208 176.870 -0.466 0.000 1.092 205 L CA 1.914 56.519 54.840 -0.391 0.000 0.759 205 L CB -1.153 40.671 42.059 -0.392 0.000 0.903 205 L HN 0.442 nan 8.230 nan 0.000 0.435 206 T N -3.507 110.678 114.554 -0.616 0.000 2.951 206 T HA -0.187 4.164 4.350 0.002 0.000 0.268 206 T C 1.735 176.232 174.700 -0.339 0.000 1.073 206 T CA 0.864 62.568 62.100 -0.660 0.000 1.134 206 T CB -0.173 68.331 68.868 -0.607 0.000 0.884 206 T HN 0.389 nan 8.240 nan 0.000 0.479 207 Q N 0.582 120.224 119.800 -0.263 0.000 2.167 207 Q HA 0.126 4.467 4.340 0.002 0.000 0.202 207 Q C 2.415 178.272 176.000 -0.239 0.000 0.970 207 Q CA 1.077 56.763 55.803 -0.195 0.000 0.855 207 Q CB -0.408 28.230 28.738 -0.167 0.000 0.911 207 Q HN 0.525 nan 8.270 nan 0.000 0.438 208 L N -0.063 120.975 121.223 -0.309 0.000 2.046 208 L HA -0.187 4.154 4.340 0.002 0.000 0.208 208 L C 2.485 179.320 176.870 -0.058 0.000 1.077 208 L CA 0.743 55.494 54.840 -0.148 0.000 0.747 208 L CB -0.434 41.562 42.059 -0.106 0.000 0.896 208 L HN 0.338 nan 8.230 nan 0.000 0.432 209 M N -0.468 119.064 119.600 -0.113 0.000 2.086 209 M HA -0.209 4.273 4.480 0.002 0.000 0.261 209 M C 1.881 178.183 176.300 0.003 0.000 1.067 209 M CA 1.683 56.951 55.300 -0.053 0.000 1.116 209 M CB -1.078 31.435 32.600 -0.146 0.000 1.348 209 M HN 0.226 nan 8.290 nan 0.000 0.407 210 D N 0.106 120.499 120.400 -0.011 0.000 2.144 210 D HA -0.172 4.469 4.640 0.002 0.000 0.199 210 D C 1.973 178.227 176.300 -0.076 0.000 0.984 210 D CA 1.310 55.320 54.000 0.017 0.000 0.834 210 D CB -0.201 40.611 40.800 0.019 0.000 0.955 210 D HN 0.380 nan 8.370 nan 0.000 0.465 211 E N -0.651 119.428 120.200 -0.202 0.000 2.051 211 E HA -0.113 4.239 4.350 0.002 0.000 0.189 211 E C 1.244 177.633 176.600 -0.353 0.000 0.979 211 E CA 1.081 57.245 56.400 -0.394 0.000 0.803 211 E CB -0.094 29.153 29.700 -0.755 0.000 0.761 211 E HN 0.300 nan 8.360 nan 0.000 0.451 212 Y N -1.004 119.276 120.300 -0.034 0.000 2.462 212 Y HA 0.387 4.938 4.550 0.001 0.000 0.253 212 Y C 0.555 176.441 175.900 -0.024 0.000 1.095 212 Y CA 0.039 58.121 58.100 -0.030 0.000 1.283 212 Y CB 0.765 39.201 38.460 -0.040 0.000 1.138 212 Y HN -0.082 nan 8.280 nan 0.000 0.522 213 L N 2.273 123.561 121.223 0.108 0.000 2.960 213 L HA 0.282 4.623 4.340 0.002 0.000 0.274 213 L C -1.716 175.182 176.870 0.048 0.000 1.327 213 L CA -0.918 53.958 54.840 0.059 0.000 0.860 213 L CB 0.960 43.034 42.059 0.025 0.000 1.239 213 L HN -0.111 nan 8.230 nan 0.000 0.551 214 P HA -0.138 nan 4.420 nan 0.000 0.225 214 P C 1.349 178.668 177.300 0.031 0.000 1.148 214 P CA 1.038 64.157 63.100 0.033 0.000 0.779 214 P CB 0.345 32.052 31.700 0.012 0.000 0.780 215 S N -1.320 114.395 115.700 0.025 0.000 2.527 215 S HA 0.061 4.532 4.470 0.002 0.000 0.222 215 S C 0.967 175.576 174.600 0.016 0.000 0.985 215 S CA -0.222 57.987 58.200 0.016 0.000 0.921 215 S CB -0.914 62.293 63.200 0.013 0.000 0.772 215 S HN 0.022 nan 8.310 nan 0.000 0.529 216 L N 2.566 123.806 121.223 0.028 0.000 2.399 216 L HA 0.446 4.787 4.340 0.002 0.000 0.266 216 L C 0.620 177.519 176.870 0.048 0.000 1.114 216 L CA -0.587 54.269 54.840 0.027 0.000 0.804 216 L CB 1.248 43.311 42.059 0.007 0.000 1.146 216 L HN 0.266 nan 8.230 nan 0.000 0.451 217 T N -1.282 113.285 114.554 0.021 0.000 2.918 217 T HA 0.667 5.018 4.350 0.002 0.000 0.286 217 T C -0.800 173.917 174.700 0.030 0.000 1.026 217 T CA -0.622 61.454 62.100 -0.039 0.000 1.031 217 T CB 1.660 70.486 68.868 -0.070 0.000 1.046 217 T HN 0.488 nan 8.240 nan 0.000 0.479 218 Y N -1.226 119.061 120.300 -0.021 0.000 2.562 218 Y HA 0.874 5.425 4.550 0.002 0.000 0.345 218 Y C -0.127 175.736 175.900 -0.061 0.000 1.045 218 Y CA -1.236 56.823 58.100 -0.068 0.000 1.028 218 Y CB 1.236 39.677 38.460 -0.032 0.000 1.297 218 Y HN 1.051 nan 8.280 nan 0.000 0.463 219 G N 0.831 109.645 108.800 0.023 0.000 3.021 219 G HA2 0.727 4.689 3.960 0.002 0.000 0.290 219 G HA3 0.727 4.689 3.960 0.002 0.000 0.290 219 G C -2.286 172.456 174.900 -0.264 0.000 1.291 219 G CA -1.105 44.001 45.100 0.010 0.000 0.834 219 G HN 0.512 nan 8.290 nan 0.000 0.564 220 F N -0.635 119.457 119.950 0.238 0.000 2.601 220 F HA 0.690 5.218 4.527 0.002 0.000 0.309 220 F C -0.531 175.368 175.800 0.165 0.000 1.089 220 F CA -0.537 57.597 58.000 0.225 0.000 0.940 220 F CB 3.051 42.161 39.000 0.183 0.000 1.273 220 F HN 0.453 nan 8.300 nan 0.000 0.450 221 D N -0.564 120.022 120.400 0.309 0.000 2.692 221 D HA 0.450 5.092 4.640 0.002 0.000 0.290 221 D C -1.333 175.023 176.300 0.094 0.000 1.281 221 D CA -0.240 53.880 54.000 0.200 0.000 0.804 221 D CB 2.254 43.186 40.800 0.221 0.000 1.331 221 D HN 0.542 nan 8.370 nan 0.000 0.432 222 T N -2.011 112.555 114.554 0.021 0.000 2.918 222 T HA 0.459 4.810 4.350 0.002 0.000 0.286 222 T C 1.549 176.026 174.700 -0.371 0.000 1.026 222 T CA -0.428 61.603 62.100 -0.115 0.000 1.031 222 T CB 1.122 69.957 68.868 -0.056 0.000 1.046 222 T HN 0.614 nan 8.240 nan 0.000 0.479 223 C N -0.462 118.434 119.300 -0.674 0.000 2.507 223 C HA 0.665 5.126 4.460 0.002 0.000 0.280 223 C C 2.254 176.997 174.990 -0.411 0.000 1.345 223 C CA 0.329 58.536 59.018 -1.352 0.000 1.736 223 C CB -1.408 25.252 27.740 -1.800 0.000 2.060 223 C HN 1.565 nan 8.230 nan 0.000 0.498 224 G N -0.234 108.477 108.800 -0.149 0.000 2.184 224 G HA2 -0.032 3.930 3.960 0.002 0.000 0.206 224 G HA3 -0.032 3.930 3.960 0.002 0.000 0.206 224 G C -0.200 174.863 174.900 0.272 0.000 0.995 224 G CA 0.545 45.707 45.100 0.104 0.000 0.651 224 G HN 1.463 nan 8.290 nan 0.000 0.511 225 Y N -3.903 116.410 120.300 0.022 0.000 2.788 225 Y HA 0.738 5.289 4.550 0.002 0.000 0.335 225 Y C -0.064 175.760 175.900 -0.126 0.000 1.287 225 Y CA -1.345 56.779 58.100 0.040 0.000 1.068 225 Y CB 0.544 38.990 38.460 -0.024 0.000 1.340 225 Y HN 1.011 nan 8.280 nan 0.000 0.449 226 A N 0.820 123.400 122.820 -0.399 0.000 2.906 226 A HA 0.390 4.712 4.320 0.002 0.000 0.289 226 A C 0.869 178.089 177.584 -0.606 0.000 1.675 226 A CA 0.097 51.555 52.037 -0.965 0.000 1.372 226 A CB -1.667 16.739 19.000 -0.990 0.000 1.091 226 A HN 1.280 nan 8.150 nan 0.000 0.579 227 C N 0.052 118.888 119.300 -0.773 0.000 2.618 227 C HA 0.528 4.989 4.460 0.002 0.000 0.264 227 C C 1.003 175.841 174.990 -0.253 0.000 1.334 227 C CA 0.310 58.904 59.018 -0.706 0.000 1.731 227 C CB -1.526 25.512 27.740 -1.169 0.000 1.852 227 C HN 0.690 nan 8.230 nan 0.000 0.566 228 S N -0.734 114.809 115.700 -0.262 0.000 2.703 228 S HA 0.268 4.739 4.470 0.002 0.000 0.273 228 S C -0.408 174.033 174.600 -0.265 0.000 1.178 228 S CA -0.274 57.869 58.200 -0.095 0.000 0.838 228 S CB 0.715 64.038 63.200 0.205 0.000 1.178 228 S HN 0.331 nan 8.310 nan 0.000 0.494 229 D N 0.667 121.023 120.400 -0.073 0.000 2.310 229 D HA -0.082 4.559 4.640 0.002 0.000 0.212 229 D C 1.464 177.724 176.300 -0.065 0.000 0.965 229 D CA 1.578 55.449 54.000 -0.215 0.000 0.879 229 D CB -0.359 40.227 40.800 -0.357 0.000 0.921 229 D HN 0.776 nan 8.370 nan 0.000 0.510 230 H N 0.473 119.615 119.070 0.121 0.000 2.426 230 H HA 0.001 4.559 4.556 0.002 0.000 0.298 230 H C 2.020 177.476 175.328 0.214 0.000 1.107 230 H CA 1.494 57.695 56.048 0.255 0.000 1.298 230 H CB -0.295 29.585 29.762 0.197 0.000 1.377 230 H HN 0.072 nan 8.280 nan 0.000 0.519 231 A N 0.891 123.361 122.820 -0.583 0.000 1.972 231 A HA -0.181 4.141 4.320 0.002 0.000 0.219 231 A C 2.495 180.020 177.584 -0.099 0.000 1.169 231 A CA 1.533 53.364 52.037 -0.342 0.000 0.635 231 A CB -0.781 17.749 19.000 -0.783 0.000 0.810 231 A HN 0.506 nan 8.150 nan 0.000 0.446 232 S N -1.014 114.554 115.700 -0.220 0.000 2.356 232 S HA -0.216 4.256 4.470 0.002 0.000 0.223 232 S C 1.591 176.074 174.600 -0.195 0.000 1.032 232 S CA 1.488 59.517 58.200 -0.285 0.000 1.005 232 S CB -0.535 62.354 63.200 -0.519 0.000 0.867 232 S HN 0.809 nan 8.310 nan 0.000 0.449 233 W N 0.950 122.289 121.300 0.064 0.000 2.355 233 W HA -0.118 4.543 4.660 0.002 0.000 0.309 233 W C 2.521 179.192 176.519 0.254 0.000 1.206 233 W CA 1.264 58.730 57.345 0.202 0.000 1.284 233 W CB -0.765 28.813 29.460 0.196 0.000 1.145 233 W HN 0.459 nan 8.180 nan 0.000 0.502 234 H N 0.328 119.617 119.070 0.365 0.000 2.319 234 H HA -0.170 4.388 4.556 0.002 0.000 0.299 234 H C 1.661 177.092 175.328 0.171 0.000 1.092 234 H CA 2.490 58.703 56.048 0.275 0.000 1.302 234 H CB -0.538 29.400 29.762 0.294 0.000 1.373 234 H HN 0.156 nan 8.280 nan 0.000 0.497 235 N N -0.546 118.267 118.700 0.189 0.000 2.381 235 N HA -0.055 4.686 4.740 0.002 0.000 0.182 235 N C 1.407 176.897 175.510 -0.033 0.000 1.025 235 N CA 0.461 53.553 53.050 0.069 0.000 0.888 235 N CB 0.009 38.549 38.487 0.088 0.000 0.965 235 N HN 0.418 nan 8.380 nan 0.000 0.438 236 A N 0.329 123.136 122.820 -0.021 0.000 2.259 236 A HA 0.346 4.667 4.320 0.002 0.000 0.208 236 A C 1.488 178.898 177.584 -0.290 0.000 1.201 236 A CA 0.657 52.639 52.037 -0.093 0.000 0.824 236 A CB -0.286 18.723 19.000 0.016 0.000 0.838 236 A HN 0.325 nan 8.150 nan 0.000 0.485 237 G N -2.583 106.076 108.800 -0.236 0.000 2.144 237 G HA2 -0.234 3.727 3.960 0.002 0.000 0.218 237 G HA3 -0.234 3.727 3.960 0.002 0.000 0.218 237 G C -0.203 174.543 174.900 -0.256 0.000 0.988 237 G CA 0.203 45.119 45.100 -0.306 0.000 0.659 237 G HN 0.384 nan 8.290 nan 0.000 0.522 238 Y N 0.081 120.451 120.300 0.116 0.000 2.487 238 Y HA 0.602 5.153 4.550 0.002 0.000 0.337 238 Y C -2.106 173.886 175.900 0.154 0.000 1.076 238 Y CA -2.878 55.312 58.100 0.150 0.000 1.115 238 Y CB 1.424 40.042 38.460 0.264 0.000 1.235 238 Y HN -0.077 nan 8.280 nan 0.000 0.468 239 P HA 0.354 nan 4.420 nan 0.000 0.271 239 P C -1.142 176.348 177.300 0.316 0.000 1.226 239 P CA 0.036 63.282 63.100 0.244 0.000 0.765 239 P CB 0.708 32.451 31.700 0.073 0.000 0.835 240 A N 2.596 125.720 122.820 0.505 0.000 2.479 240 A HA 0.933 5.254 4.320 0.002 0.000 0.296 240 A C -1.229 176.667 177.584 0.521 0.000 1.121 240 A CA -0.563 51.805 52.037 0.552 0.000 0.743 240 A CB 1.830 21.155 19.000 0.542 0.000 1.323 240 A HN 0.535 nan 8.150 nan 0.000 0.415 241 A N 0.313 123.334 122.820 0.336 0.000 2.606 241 A HA 0.797 5.118 4.320 0.002 0.000 0.293 241 A C -1.051 176.514 177.584 -0.031 0.000 1.082 241 A CA -0.115 51.922 52.037 0.001 0.000 0.685 241 A CB 1.323 20.024 19.000 -0.498 0.000 1.284 241 A HN 1.659 nan 8.150 nan 0.000 0.408 242 M N 2.406 121.954 119.600 -0.086 0.000 2.037 242 M HA 0.375 4.856 4.480 0.002 0.000 0.255 242 M C -2.902 173.405 176.300 0.012 0.000 0.914 242 M CA -1.675 53.557 55.300 -0.114 0.000 0.986 242 M CB 1.929 34.250 32.600 -0.466 0.000 1.947 242 M HN 0.370 nan 8.290 nan 0.000 0.419 243 P HA 0.225 nan 4.420 nan 0.000 0.276 243 P C -1.466 175.939 177.300 0.175 0.000 1.243 243 P CA 0.188 63.212 63.100 -0.127 0.000 0.768 243 P CB 0.294 31.895 31.700 -0.166 0.000 0.856 244 F N 2.515 122.456 119.950 -0.014 0.000 2.611 244 F HA 0.277 4.805 4.527 0.003 0.000 0.324 244 F C 1.583 177.435 175.800 0.086 0.000 1.061 244 F CA -1.087 56.904 58.000 -0.014 0.000 0.954 244 F CB 1.868 40.881 39.000 0.022 0.000 1.301 244 F HN 0.399 nan 8.300 nan 0.000 0.482 245 E N 0.725 120.435 120.200 -0.817 0.000 2.274 245 E HA 0.130 4.481 4.350 0.002 0.000 0.194 245 E C -0.108 176.523 176.600 0.052 0.000 0.996 245 E CA 0.927 57.133 56.400 -0.323 0.000 0.840 245 E CB 0.020 29.460 29.700 -0.433 0.000 0.772 245 E HN 0.482 nan 8.360 nan 0.000 0.491 246 S N -1.081 114.613 115.700 -0.010 0.000 2.655 246 S HA 0.334 4.805 4.470 0.002 0.000 0.266 246 S C -0.900 173.919 174.600 0.365 0.000 1.149 246 S CA -1.286 57.022 58.200 0.181 0.000 0.818 246 S CB 1.179 64.473 63.200 0.155 0.000 1.130 246 S HN -0.062 nan 8.310 nan 0.000 0.476 247 K N 0.170 120.745 120.400 0.292 0.000 2.336 247 K HA 0.262 4.583 4.320 0.002 0.000 0.262 247 K C 0.598 177.482 176.600 0.474 0.000 0.992 247 K CA -0.257 56.236 56.287 0.342 0.000 0.927 247 K CB -0.127 32.506 32.500 0.221 0.000 0.956 247 K HN 0.649 nan 8.250 nan 0.000 0.495 248 F N 1.857 121.992 119.950 0.309 0.000 2.234 248 F HA -0.133 4.396 4.527 0.002 0.000 0.299 248 F C 1.896 177.827 175.800 0.218 0.000 1.087 248 F CA 1.329 59.553 58.000 0.373 0.000 1.340 248 F CB -0.048 39.079 39.000 0.211 0.000 1.031 248 F HN 0.636 nan 8.300 nan 0.000 0.500 249 N N -0.264 118.529 118.700 0.155 0.000 2.550 249 N HA -0.121 4.621 4.740 0.002 0.000 0.186 249 N C 0.187 175.621 175.510 -0.125 0.000 1.110 249 N CA 0.963 53.991 53.050 -0.038 0.000 0.912 249 N CB -0.038 38.472 38.487 0.040 0.000 0.968 249 N HN 0.244 nan 8.380 nan 0.000 0.448 250 D N -0.440 119.940 120.400 -0.033 0.000 2.469 250 D HA 0.026 4.668 4.640 0.002 0.000 0.215 250 D C 0.097 176.446 176.300 0.083 0.000 1.154 250 D CA -0.259 53.750 54.000 0.015 0.000 0.832 250 D CB -0.016 40.840 40.800 0.093 0.000 1.008 250 D HN 0.339 nan 8.370 nan 0.000 0.506 251 Y N 0.773 121.105 120.300 0.052 0.000 2.279 251 Y HA 0.144 4.695 4.550 0.002 0.000 0.350 251 Y C 0.592 176.392 175.900 -0.167 0.000 1.288 251 Y CA -1.380 56.733 58.100 0.022 0.000 1.547 251 Y CB -0.372 38.117 38.460 0.048 0.000 1.381 251 Y HN -0.253 nan 8.280 nan 0.000 0.630 252 N N 2.885 121.523 118.700 -0.103 0.000 2.315 252 N HA -0.024 4.717 4.740 0.002 0.000 0.270 252 N C -1.777 173.551 175.510 -0.304 0.000 1.329 252 N CA -0.896 51.662 53.050 -0.821 0.000 0.860 252 N CB 0.519 38.669 38.487 -0.562 0.000 1.095 252 N HN 0.530 nan 8.380 nan 0.000 0.487 253 P HA -0.042 nan 4.420 nan 0.000 0.245 253 P C 0.033 177.273 177.300 -0.101 0.000 1.212 253 P CA 0.833 63.828 63.100 -0.174 0.000 0.774 253 P CB 0.285 31.897 31.700 -0.147 0.000 0.999 254 R N 0.147 120.573 120.500 -0.124 0.000 2.468 254 R HA 0.248 4.589 4.340 0.002 0.000 0.280 254 R C 1.203 177.501 176.300 -0.004 0.000 0.963 254 R CA -0.402 55.666 56.100 -0.053 0.000 1.083 254 R CB -0.236 30.030 30.300 -0.057 0.000 1.200 254 R HN 0.299 nan 8.270 nan 0.000 0.541 255 I N -1.464 119.111 120.570 0.007 0.000 2.993 255 I HA -0.031 4.140 4.170 0.002 0.000 0.286 255 I C 0.065 176.293 176.117 0.184 0.000 1.215 255 I CA 0.226 61.575 61.300 0.081 0.000 1.393 255 I CB 0.155 38.174 38.000 0.031 0.000 1.371 255 I HN 0.453 nan 8.210 nan 0.000 0.602 256 H N 0.296 119.383 119.070 0.028 0.000 2.899 256 H HA -0.163 4.394 4.556 0.002 0.000 0.282 256 H C -0.095 175.242 175.328 0.015 0.000 1.198 256 H CA 0.557 56.621 56.048 0.028 0.000 1.140 256 H CB -1.701 28.085 29.762 0.040 0.000 1.317 256 H HN 1.005 nan 8.280 nan 0.000 0.375 257 T N -5.329 109.293 114.554 0.113 0.000 2.865 257 T HA 0.263 4.614 4.350 0.002 0.000 0.294 257 T C 0.899 175.618 174.700 0.031 0.000 1.119 257 T CA -0.137 61.998 62.100 0.059 0.000 1.007 257 T CB 2.272 71.167 68.868 0.045 0.000 1.225 257 T HN 0.031 nan 8.240 nan 0.000 0.515 258 T N 0.137 114.702 114.554 0.018 0.000 2.977 258 T HA -0.052 4.300 4.350 0.002 0.000 0.271 258 T C 1.213 175.919 174.700 0.009 0.000 1.105 258 T CA 1.215 63.320 62.100 0.008 0.000 1.116 258 T CB -0.439 68.432 68.868 0.005 0.000 0.878 258 T HN 0.524 nan 8.240 nan 0.000 0.509 259 Q N 0.954 120.761 119.800 0.011 0.000 2.246 259 Q HA 0.131 4.472 4.340 0.002 0.000 0.202 259 Q C 0.081 176.085 176.000 0.006 0.000 0.883 259 Q CA 0.056 55.864 55.803 0.007 0.000 0.952 259 Q CB 0.147 28.887 28.738 0.003 0.000 1.078 259 Q HN 0.425 nan 8.270 nan 0.000 0.493 260 D N 2.376 122.784 120.400 0.014 0.000 2.551 260 D HA 0.018 4.659 4.640 0.002 0.000 0.223 260 D C -0.369 175.939 176.300 0.014 0.000 1.144 260 D CA 0.147 54.155 54.000 0.014 0.000 1.025 260 D CB 0.045 40.866 40.800 0.036 0.000 1.085 260 D HN 0.073 nan 8.370 nan 0.000 0.506 261 T N -0.781 113.780 114.554 0.012 0.000 2.942 261 T HA 0.235 4.586 4.350 0.002 0.000 0.289 261 T C 1.153 175.866 174.700 0.022 0.000 1.044 261 T CA -0.957 61.151 62.100 0.013 0.000 1.023 261 T CB 1.441 70.314 68.868 0.009 0.000 1.123 261 T HN 0.046 nan 8.240 nan 0.000 0.512 262 L N 1.645 122.881 121.223 0.021 0.000 2.079 262 L HA 0.100 4.441 4.340 0.002 0.000 0.210 262 L C 2.694 179.585 176.870 0.036 0.000 1.081 262 L CA 2.447 57.305 54.840 0.030 0.000 0.752 262 L CB -1.459 40.614 42.059 0.023 0.000 0.896 262 L HN 0.941 nan 8.230 nan 0.000 0.433 263 A N -0.571 122.266 122.820 0.027 0.000 1.940 263 A HA -0.204 4.117 4.320 0.002 0.000 0.219 263 A C 1.938 179.548 177.584 0.044 0.000 1.176 263 A CA 1.911 53.965 52.037 0.029 0.000 0.631 263 A CB -0.664 18.348 19.000 0.019 0.000 0.814 263 A HN 0.628 nan 8.150 nan 0.000 0.446 264 N N -0.301 118.428 118.700 0.048 0.000 2.336 264 N HA 0.095 4.837 4.740 0.002 0.000 0.189 264 N C 0.504 176.093 175.510 0.131 0.000 1.113 264 N CA 0.430 53.521 53.050 0.069 0.000 0.858 264 N CB 0.233 38.739 38.487 0.032 0.000 0.970 264 N HN 0.407 nan 8.380 nan 0.000 0.471 265 S N 0.022 115.796 115.700 0.123 0.000 2.397 265 S HA 0.123 4.595 4.470 0.002 0.000 0.261 265 S C -0.143 174.527 174.600 0.118 0.000 1.151 265 S CA -0.448 57.858 58.200 0.177 0.000 1.022 265 S CB 0.545 63.810 63.200 0.110 0.000 1.187 265 S HN 0.091 nan 8.310 nan 0.000 0.473 266 D N 1.841 122.293 120.400 0.087 0.000 2.467 266 D HA 0.369 5.011 4.640 0.002 0.000 0.220 266 D C -1.994 174.337 176.300 0.052 0.000 1.103 266 D CA -2.322 51.708 54.000 0.050 0.000 0.886 266 D CB 1.129 41.961 40.800 0.053 0.000 1.025 266 D HN -0.039 nan 8.370 nan 0.000 0.514 267 P HA -0.052 nan 4.420 nan 0.000 0.234 267 P C 1.124 178.445 177.300 0.034 0.000 1.167 267 P CA 0.748 63.869 63.100 0.036 0.000 0.763 267 P CB -0.041 31.675 31.700 0.028 0.000 0.835 268 T N -5.089 109.486 114.554 0.034 0.000 3.088 268 T HA 0.210 4.562 4.350 0.002 0.000 0.259 268 T C 1.684 176.412 174.700 0.046 0.000 1.122 268 T CA 0.738 62.858 62.100 0.034 0.000 1.095 268 T CB -1.178 67.707 68.868 0.028 0.000 0.930 268 T HN 0.201 nan 8.240 nan 0.000 0.508 269 G N 1.370 110.206 108.800 0.059 0.000 2.166 269 G HA2 -0.358 3.603 3.960 0.002 0.000 0.260 269 G HA3 -0.358 3.603 3.960 0.002 0.000 0.260 269 G C 1.180 176.132 174.900 0.086 0.000 0.986 269 G CA 1.099 46.243 45.100 0.073 0.000 0.683 269 G HN 1.053 nan 8.290 nan 0.000 0.527 270 S N -0.852 114.900 115.700 0.086 0.000 2.382 270 S HA -0.178 4.293 4.470 0.002 0.000 0.228 270 S C 1.749 176.438 174.600 0.149 0.000 1.027 270 S CA 1.844 60.099 58.200 0.092 0.000 0.991 270 S CB -0.361 62.882 63.200 0.072 0.000 0.823 270 S HN 0.720 nan 8.310 nan 0.000 0.469 271 H N 2.318 121.424 119.070 0.060 0.000 2.299 271 H HA 0.274 4.831 4.556 0.001 0.000 0.302 271 H C 2.332 177.796 175.328 0.226 0.000 1.078 271 H CA 1.534 57.653 56.048 0.118 0.000 1.323 271 H CB -0.899 28.909 29.762 0.077 0.000 1.381 271 H HN 0.439 nan 8.280 nan 0.000 0.498 272 A N 0.791 123.709 122.820 0.163 0.000 1.978 272 A HA -0.213 4.108 4.320 0.002 0.000 0.220 272 A C 2.288 179.965 177.584 0.156 0.000 1.170 272 A CA 1.848 53.962 52.037 0.128 0.000 0.636 272 A CB -0.619 18.423 19.000 0.070 0.000 0.810 272 A HN 0.516 nan 8.150 nan 0.000 0.448 273 K N 0.121 120.584 120.400 0.105 0.000 2.152 273 K HA -0.198 4.123 4.320 0.002 0.000 0.206 273 K C 1.857 178.478 176.600 0.035 0.000 1.048 273 K CA 1.741 58.068 56.287 0.067 0.000 0.933 273 K CB -0.161 32.370 32.500 0.050 0.000 0.721 273 K HN 0.516 nan 8.250 nan 0.000 0.447 274 K N -0.270 120.124 120.400 -0.010 0.000 2.026 274 K HA -0.135 4.186 4.320 0.002 0.000 0.208 274 K C 1.951 178.398 176.600 -0.255 0.000 1.048 274 K CA 1.826 58.008 56.287 -0.175 0.000 0.929 274 K CB -0.257 32.033 32.500 -0.351 0.000 0.713 274 K HN 0.090 nan 8.250 nan 0.000 0.439 275 F N 1.297 121.163 119.950 -0.139 0.000 2.186 275 F HA -0.154 4.374 4.527 0.002 0.000 0.299 275 F C 2.564 178.339 175.800 -0.041 0.000 1.090 275 F CA 1.152 59.084 58.000 -0.112 0.000 1.307 275 F CB -0.844 38.073 39.000 -0.139 0.000 1.019 275 F HN -0.013 nan 8.300 nan 0.000 0.489 276 T N -0.580 114.062 114.554 0.146 0.000 2.708 276 T HA -0.204 4.147 4.350 0.002 0.000 0.266 276 T C 1.915 176.651 174.700 0.059 0.000 1.037 276 T CA 1.392 63.552 62.100 0.100 0.000 1.146 276 T CB -0.338 68.579 68.868 0.082 0.000 0.865 276 T HN 0.317 nan 8.240 nan 0.000 0.435 277 Q N 0.153 119.966 119.800 0.021 0.000 2.084 277 Q HA -0.049 4.292 4.340 0.002 0.000 0.202 277 Q C 2.372 178.372 176.000 -0.001 0.000 0.978 277 Q CA 1.005 56.808 55.803 0.000 0.000 0.844 277 Q CB -0.351 28.378 28.738 -0.015 0.000 0.898 277 Q HN 0.329 nan 8.270 nan 0.000 0.426 278 L N 0.438 121.650 121.223 -0.018 0.000 2.046 278 L HA -0.045 4.296 4.340 0.002 0.000 0.208 278 L C 2.088 179.010 176.870 0.086 0.000 1.077 278 L CA 2.268 57.108 54.840 0.001 0.000 0.747 278 L CB -0.989 41.024 42.059 -0.076 0.000 0.896 278 L HN 0.148 nan 8.230 nan 0.000 0.432 279 G N -0.443 108.424 108.800 0.112 0.000 2.422 279 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 279 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 279 G C 1.567 176.604 174.900 0.228 0.000 1.146 279 G CA 0.967 46.192 45.100 0.209 0.000 0.769 279 G HN 0.418 nan 8.290 nan 0.000 0.547 280 L N 1.346 122.638 121.223 0.114 0.000 2.027 280 L HA 0.210 4.551 4.340 0.002 0.000 0.206 280 L C 3.070 179.938 176.870 -0.003 0.000 1.074 280 L CA 2.138 57.008 54.840 0.049 0.000 0.745 280 L CB -0.833 41.235 42.059 0.015 0.000 0.898 280 L HN 0.221 nan 8.230 nan 0.000 0.433 281 A N -1.157 121.647 122.820 -0.028 0.000 1.908 281 A HA -0.319 4.002 4.320 0.002 0.000 0.218 281 A C 2.329 179.948 177.584 0.058 0.000 1.181 281 A CA 2.008 53.980 52.037 -0.108 0.000 0.627 281 A CB -1.332 17.588 19.000 -0.134 0.000 0.818 281 A HN 0.680 nan 8.150 nan 0.000 0.445 282 Y N 0.726 121.057 120.300 0.051 0.000 2.128 282 Y HA -0.132 4.419 4.550 0.002 0.000 0.284 282 Y C 2.584 178.562 175.900 0.129 0.000 1.154 282 Y CA 1.417 59.613 58.100 0.161 0.000 1.149 282 Y CB -0.696 37.886 38.460 0.202 0.000 0.976 282 Y HN 0.295 nan 8.280 nan 0.000 0.505 283 A N 0.407 123.187 122.820 -0.067 0.000 1.902 283 A HA -0.133 4.189 4.320 0.002 0.000 0.217 283 A C 2.317 179.840 177.584 -0.102 0.000 1.181 283 A CA 1.945 53.868 52.037 -0.189 0.000 0.623 283 A CB -1.096 17.890 19.000 -0.024 0.000 0.818 283 A HN 0.587 nan 8.150 nan 0.000 0.443 284 I N -0.648 119.836 120.570 -0.144 0.000 2.202 284 I HA -0.181 3.990 4.170 0.002 0.000 0.242 284 I C 2.543 178.658 176.117 -0.002 0.000 1.091 284 I CA 1.183 62.406 61.300 -0.128 0.000 1.368 284 I CB -0.340 37.484 38.000 -0.293 0.000 1.058 284 I HN 0.287 nan 8.210 nan 0.000 0.410 285 E N 0.487 120.689 120.200 0.003 0.000 2.047 285 E HA -0.163 4.188 4.350 0.002 0.000 0.191 285 E C 2.262 178.898 176.600 0.060 0.000 0.987 285 E CA 1.260 57.711 56.400 0.085 0.000 0.799 285 E CB -0.162 29.671 29.700 0.221 0.000 0.752 285 E HN 0.383 nan 8.360 nan 0.000 0.449 286 M N -0.232 119.362 119.600 -0.010 0.000 2.319 286 M HA -0.008 4.473 4.480 0.002 0.000 0.265 286 M C 2.231 178.457 176.300 -0.123 0.000 1.068 286 M CA 0.991 56.221 55.300 -0.117 0.000 1.118 286 M CB -1.008 31.413 32.600 -0.298 0.000 1.395 286 M HN 0.080 nan 8.290 nan 0.000 0.435 287 G N -0.918 107.844 108.800 -0.063 0.000 2.448 287 G HA2 -0.083 3.878 3.960 0.002 0.000 0.218 287 G HA3 -0.083 3.878 3.960 0.002 0.000 0.218 287 G C 1.524 176.403 174.900 -0.035 0.000 1.135 287 G CA 0.560 45.648 45.100 -0.020 0.000 0.784 287 G HN 0.478 nan 8.290 nan 0.000 0.543 288 S N 0.103 115.813 115.700 0.018 0.000 2.548 288 S HA 0.537 5.008 4.470 0.002 0.000 0.215 288 S C 1.121 175.700 174.600 -0.035 0.000 0.976 288 S CA 0.118 58.313 58.200 -0.009 0.000 0.908 288 S CB 0.415 63.633 63.200 0.030 0.000 0.781 288 S HN 0.588 nan 8.310 nan 0.000 0.519 289 A N 2.051 124.845 122.820 -0.042 0.000 2.264 289 A HA 0.697 5.018 4.320 0.002 0.000 0.304 289 A C 0.359 177.899 177.584 -0.074 0.000 1.100 289 A CA -0.431 51.577 52.037 -0.048 0.000 0.839 289 A CB 0.497 19.471 19.000 -0.043 0.000 1.121 289 A HN 0.309 nan 8.150 nan 0.000 0.496 290 T N -2.084 112.430 114.554 -0.067 0.000 2.933 290 T HA 0.792 5.143 4.350 0.002 0.000 0.305 290 T C -0.097 174.566 174.700 -0.062 0.000 1.092 290 T CA 0.027 62.082 62.100 -0.075 0.000 1.008 290 T CB 1.225 70.049 68.868 -0.072 0.000 1.102 290 T HN 2.648 nan 8.240 nan 0.000 0.469 291 G N 0.000 108.763 108.800 -0.062 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 291 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925