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 3fa4_1_D DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT XXXXXXXXKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 M N 1.549 121.155 119.600 0.009 0.000 2.233 3 M HA 0.524 5.003 4.480 -0.000 0.000 0.355 3 M C -0.383 175.924 176.300 0.012 0.000 1.191 3 M CA -0.680 54.625 55.300 0.009 0.000 1.101 3 M CB 1.937 34.542 32.600 0.009 0.000 1.592 3 M HN 0.208 nan 8.290 nan 0.000 0.461 4 V N 3.080 123.001 119.914 0.012 0.000 3.019 4 V HA 0.742 4.862 4.120 -0.000 0.000 0.317 4 V C -0.735 175.369 176.094 0.016 0.000 1.094 4 V CA -0.211 62.098 62.300 0.015 0.000 1.000 4 V CB 2.528 34.359 31.823 0.013 0.000 1.060 4 V HN 0.903 nan 8.190 nan 0.000 0.443 5 T N 2.901 117.467 114.554 0.021 0.000 2.893 5 T HA 0.619 4.969 4.350 -0.000 0.000 0.291 5 T C 0.874 175.589 174.700 0.025 0.000 1.028 5 T CA 0.178 62.293 62.100 0.024 0.000 0.995 5 T CB 1.647 70.535 68.868 0.034 0.000 1.051 5 T HN 1.217 nan 8.240 nan 0.000 0.470 6 A N 2.702 125.536 122.820 0.023 0.000 2.178 6 A HA 0.238 4.558 4.320 -0.000 0.000 0.218 6 A C 2.431 180.033 177.584 0.030 0.000 1.157 6 A CA 1.815 53.866 52.037 0.025 0.000 0.689 6 A CB -1.044 17.969 19.000 0.022 0.000 0.787 6 A HN 1.160 nan 8.150 nan 0.000 0.465 7 A N -0.748 122.096 122.820 0.040 0.000 1.978 7 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 7 A C 2.263 179.866 177.584 0.033 0.000 1.170 7 A CA 2.308 54.372 52.037 0.045 0.000 0.636 7 A CB -0.978 18.060 19.000 0.064 0.000 0.810 7 A HN 0.439 nan 8.150 nan 0.000 0.448 8 T N -0.009 114.563 114.554 0.030 0.000 2.770 8 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 8 T C 2.423 177.136 174.700 0.021 0.000 1.039 8 T CA 1.834 63.949 62.100 0.025 0.000 1.142 8 T CB -0.431 68.452 68.868 0.024 0.000 0.868 8 T HN 0.802 nan 8.240 nan 0.000 0.435 9 S N 1.913 117.624 115.700 0.020 0.000 2.382 9 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 9 S C 2.090 176.699 174.600 0.015 0.000 1.027 9 S CA 0.848 59.059 58.200 0.018 0.000 0.991 9 S CB -0.718 62.492 63.200 0.018 0.000 0.823 9 S HN 0.246 nan 8.310 nan 0.000 0.469 10 L N 2.301 123.533 121.223 0.014 0.000 2.046 10 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 10 L C 2.732 179.603 176.870 0.001 0.000 1.077 10 L CA 2.144 56.987 54.840 0.006 0.000 0.747 10 L CB -0.927 41.137 42.059 0.008 0.000 0.896 10 L HN 0.476 nan 8.230 nan 0.000 0.432 11 R N -0.689 119.815 120.500 0.007 0.000 2.148 11 R HA -0.155 4.185 4.340 -0.000 0.000 0.227 11 R C 2.487 178.792 176.300 0.009 0.000 1.103 11 R CA 1.389 57.492 56.100 0.005 0.000 0.983 11 R CB -0.291 30.016 30.300 0.013 0.000 0.874 11 R HN 0.438 nan 8.270 nan 0.000 0.451 12 R N -0.019 120.489 120.500 0.013 0.000 2.080 12 R HA 0.058 4.398 4.340 -0.000 0.000 0.222 12 R C 2.069 178.378 176.300 0.015 0.000 1.107 12 R CA 1.078 57.187 56.100 0.015 0.000 0.980 12 R CB -0.317 29.993 30.300 0.017 0.000 0.879 12 R HN 0.239 nan 8.270 nan 0.000 0.439 13 A N 1.717 124.545 122.820 0.013 0.000 1.917 13 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 13 A C 2.185 179.777 177.584 0.013 0.000 1.182 13 A CA 1.425 53.471 52.037 0.015 0.000 0.633 13 A CB -0.663 18.343 19.000 0.011 0.000 0.819 13 A HN 0.382 nan 8.150 nan 0.000 0.448 14 L N -0.964 120.260 121.223 0.002 0.000 2.291 14 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 14 L C 2.241 179.116 176.870 0.007 0.000 1.120 14 L CA 1.006 55.843 54.840 -0.006 0.000 0.799 14 L CB -0.315 41.727 42.059 -0.029 0.000 0.925 14 L HN 0.465 nan 8.230 nan 0.000 0.446 15 E N -0.468 119.740 120.200 0.014 0.000 2.418 15 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 15 E C 0.398 177.012 176.600 0.024 0.000 1.026 15 E CA 0.044 56.457 56.400 0.022 0.000 0.862 15 E CB 0.074 29.787 29.700 0.022 0.000 0.799 15 E HN 0.211 nan 8.360 nan 0.000 0.518 16 N N 0.579 119.294 118.700 0.025 0.000 2.546 16 N HA 0.103 4.843 4.740 -0.000 0.000 0.238 16 N C -2.267 173.265 175.510 0.035 0.000 0.984 16 N CA -2.375 50.692 53.050 0.028 0.000 0.935 16 N CB 1.323 39.827 38.487 0.028 0.000 1.122 16 N HN -0.260 nan 8.380 nan 0.000 0.510 17 P HA -0.092 nan 4.420 nan 0.000 0.220 17 P C 0.175 177.505 177.300 0.049 0.000 1.144 17 P CA 1.089 64.212 63.100 0.039 0.000 0.800 17 P CB 0.424 32.141 31.700 0.028 0.000 0.772 18 D N -1.721 118.707 120.400 0.046 0.000 2.277 18 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 18 D C 0.432 176.780 176.300 0.081 0.000 0.962 18 D CA 0.801 54.831 54.000 0.051 0.000 0.865 18 D CB -0.387 40.436 40.800 0.038 0.000 0.939 18 D HN 0.077 nan 8.370 nan 0.000 0.510 19 S N 0.292 116.044 115.700 0.086 0.000 2.528 19 S HA 0.291 4.761 4.470 -0.000 0.000 0.277 19 S C -0.416 174.296 174.600 0.186 0.000 1.297 19 S CA -0.428 57.836 58.200 0.108 0.000 1.052 19 S CB 0.564 63.801 63.200 0.061 0.000 0.917 19 S HN 0.060 nan 8.310 nan 0.000 0.492 20 F N 3.440 123.404 119.950 0.023 0.000 2.529 20 F HA 0.630 5.157 4.527 -0.000 0.000 0.320 20 F C -1.193 174.627 175.800 0.033 0.000 1.118 20 F CA -1.347 56.670 58.000 0.028 0.000 0.915 20 F CB 0.817 39.840 39.000 0.039 0.000 1.161 20 F HN 0.343 nan 8.300 nan 0.000 0.445 21 I N 6.187 126.360 120.570 -0.662 0.000 2.339 21 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 21 I C -1.001 174.776 176.117 -0.566 0.000 0.994 21 I CA -0.534 60.503 61.300 -0.438 0.000 1.191 21 I CB 1.633 39.478 38.000 -0.258 0.000 1.343 21 I HN 0.286 nan 8.210 nan 0.000 0.458 22 V N 5.903 125.696 119.914 -0.201 0.000 2.378 22 V HA 0.826 4.946 4.120 -0.000 0.000 0.288 22 V C -0.070 176.079 176.094 0.092 0.000 1.016 22 V CA -0.621 61.673 62.300 -0.009 0.000 0.840 22 V CB 1.328 33.306 31.823 0.258 0.000 0.994 22 V HN 0.780 nan 8.190 nan 0.000 0.431 23 A N 7.198 130.034 122.820 0.026 0.000 2.375 23 A HA 0.902 5.222 4.320 -0.000 0.000 0.291 23 A C -3.013 174.603 177.584 0.053 0.000 1.160 23 A CA -1.688 50.365 52.037 0.027 0.000 0.747 23 A CB 1.627 20.642 19.000 0.024 0.000 1.170 23 A HN 0.585 nan 8.150 nan 0.000 0.458 24 P HA 0.339 nan 4.420 nan 0.000 0.274 24 P C 0.535 177.882 177.300 0.078 0.000 1.231 24 P CA 0.076 63.148 63.100 -0.045 0.000 0.790 24 P CB 0.941 32.376 31.700 -0.442 0.000 0.951 25 G N 0.973 109.885 108.800 0.186 0.000 2.380 25 G HA2 0.499 4.459 3.960 -0.000 0.000 0.262 25 G HA3 0.499 4.459 3.960 -0.000 0.000 0.262 25 G C -0.452 174.509 174.900 0.101 0.000 1.243 25 G CA -0.264 44.970 45.100 0.224 0.000 0.865 25 G HN 0.450 nan 8.290 nan 0.000 0.513 26 V N 1.122 121.064 119.914 0.046 0.000 2.876 26 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 26 V C -0.024 176.080 176.094 0.017 0.000 1.085 26 V CA -1.047 61.246 62.300 -0.012 0.000 0.945 26 V CB 1.500 33.271 31.823 -0.087 0.000 1.017 26 V HN 0.906 nan 8.190 nan 0.000 0.428 27 Y N 0.758 121.004 120.300 -0.090 0.000 2.432 27 Y HA 0.671 5.221 4.550 0.000 0.000 0.252 27 Y C 0.016 175.866 175.900 -0.083 0.000 1.097 27 Y CA -0.012 58.033 58.100 -0.092 0.000 1.250 27 Y CB 0.412 38.820 38.460 -0.087 0.000 1.245 27 Y HN 0.787 nan 8.280 nan 0.000 0.522 28 D N -0.849 119.325 120.400 -0.377 0.000 2.713 28 D HA 0.224 4.864 4.640 -0.000 0.000 0.306 28 D C 1.040 177.177 176.300 -0.272 0.000 1.299 28 D CA -0.245 53.572 54.000 -0.306 0.000 0.823 28 D CB 0.864 41.475 40.800 -0.315 0.000 1.353 28 D HN 0.050 nan 8.370 nan 0.000 0.447 29 G N -0.208 108.482 108.800 -0.183 0.000 2.422 29 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 29 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 29 G C 1.491 176.307 174.900 -0.140 0.000 1.140 29 G CA 0.589 45.610 45.100 -0.132 0.000 0.775 29 G HN 0.379 nan 8.290 nan 0.000 0.545 30 L N 1.311 122.430 121.223 -0.173 0.000 2.027 30 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 30 L C 3.269 180.032 176.870 -0.178 0.000 1.074 30 L CA 1.706 56.456 54.840 -0.149 0.000 0.745 30 L CB -0.267 41.704 42.059 -0.148 0.000 0.898 30 L HN 0.431 nan 8.230 nan 0.000 0.433 31 S N -0.816 114.697 115.700 -0.313 0.000 2.461 31 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 31 S C 1.922 176.421 174.600 -0.168 0.000 1.005 31 S CA 0.559 58.595 58.200 -0.273 0.000 0.942 31 S CB -0.065 62.842 63.200 -0.488 0.000 0.776 31 S HN 0.355 nan 8.310 nan 0.000 0.514 32 A N 2.283 125.005 122.820 -0.163 0.000 1.970 32 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 32 A C 2.333 179.889 177.584 -0.047 0.000 1.170 32 A CA 0.377 52.358 52.037 -0.093 0.000 0.645 32 A CB -0.300 18.643 19.000 -0.095 0.000 0.816 32 A HN 0.299 nan 8.150 nan 0.000 0.447 33 R N -0.197 120.271 120.500 -0.052 0.000 2.066 33 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 33 R C 2.085 178.384 176.300 -0.002 0.000 1.131 33 R CA 1.472 57.559 56.100 -0.022 0.000 0.955 33 R CB -1.156 29.130 30.300 -0.024 0.000 0.851 33 R HN 0.405 nan 8.270 nan 0.000 0.432 34 V N 1.213 121.120 119.914 -0.013 0.000 2.407 34 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 34 V C 2.509 178.637 176.094 0.057 0.000 1.055 34 V CA 1.827 64.133 62.300 0.010 0.000 1.049 34 V CB -0.784 31.033 31.823 -0.009 0.000 0.662 34 V HN 0.318 nan 8.190 nan 0.000 0.455 35 A N -0.339 122.517 122.820 0.060 0.000 1.873 35 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 35 A C 2.097 179.833 177.584 0.254 0.000 1.186 35 A CA 1.422 53.553 52.037 0.157 0.000 0.616 35 A CB -0.554 18.456 19.000 0.015 0.000 0.823 35 A HN 0.376 nan 8.150 nan 0.000 0.442 36 L N 0.545 121.849 121.223 0.136 0.000 2.013 36 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 36 L C 2.619 179.537 176.870 0.079 0.000 1.073 36 L CA 2.338 57.243 54.840 0.108 0.000 0.753 36 L CB -1.169 40.922 42.059 0.053 0.000 0.890 36 L HN 0.347 nan 8.230 nan 0.000 0.432 37 S N -0.811 114.924 115.700 0.059 0.000 2.547 37 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 37 S C 1.805 176.421 174.600 0.026 0.000 0.980 37 S CA 0.754 58.974 58.200 0.033 0.000 0.941 37 S CB -0.257 62.957 63.200 0.024 0.000 0.763 37 S HN 0.489 nan 8.310 nan 0.000 0.532 38 A N 0.234 123.091 122.820 0.062 0.000 2.267 38 A HA 0.574 4.894 4.320 -0.000 0.000 0.213 38 A C 1.606 179.093 177.584 -0.161 0.000 1.192 38 A CA 0.602 52.645 52.037 0.011 0.000 0.851 38 A CB -0.232 18.870 19.000 0.170 0.000 0.881 38 A HN 0.753 nan 8.150 nan 0.000 0.494 39 G N -1.767 106.966 108.800 -0.113 0.000 2.184 39 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.206 39 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.206 39 G C 0.009 174.782 174.900 -0.211 0.000 0.995 39 G CA -0.223 44.770 45.100 -0.178 0.000 0.651 39 G HN 0.270 nan 8.290 nan 0.000 0.511 40 F N 1.640 121.598 119.950 0.013 0.000 2.506 40 F HA 0.359 4.885 4.527 -0.000 0.000 0.351 40 F C 1.219 177.031 175.800 0.019 0.000 1.136 40 F CA 0.542 58.556 58.000 0.023 0.000 1.298 40 F CB 0.667 39.686 39.000 0.032 0.000 1.145 40 F HN -0.025 nan 8.300 nan 0.000 0.593 41 D N 1.752 122.270 120.400 0.197 0.000 2.440 41 D HA 0.347 4.987 4.640 -0.000 0.000 0.216 41 D C -0.142 176.218 176.300 0.101 0.000 1.150 41 D CA 0.288 54.355 54.000 0.113 0.000 0.832 41 D CB 0.668 41.511 40.800 0.072 0.000 0.992 41 D HN 0.445 nan 8.370 nan 0.000 0.502 42 A N 0.655 123.554 122.820 0.130 0.000 2.574 42 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 42 A C -1.489 176.145 177.584 0.082 0.000 1.062 42 A CA -0.568 51.517 52.037 0.080 0.000 0.686 42 A CB 1.428 20.454 19.000 0.043 0.000 1.285 42 A HN 0.068 nan 8.150 nan 0.000 0.403 43 L N 1.179 122.437 121.223 0.059 0.000 2.362 43 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 43 L C -1.240 175.686 176.870 0.093 0.000 1.002 43 L CA -0.800 54.068 54.840 0.047 0.000 0.818 43 L CB 2.149 44.217 42.059 0.015 0.000 1.298 43 L HN 0.824 nan 8.230 nan 0.000 0.420 44 Y N 3.439 123.730 120.300 -0.015 0.000 2.331 44 Y HA 0.449 4.999 4.550 -0.000 0.000 0.338 44 Y C -0.268 175.653 175.900 0.036 0.000 0.976 44 Y CA -0.847 57.263 58.100 0.016 0.000 1.137 44 Y CB 1.575 40.041 38.460 0.011 0.000 1.172 44 Y HN 0.538 nan 8.280 nan 0.000 0.478 45 M N 6.979 126.252 119.600 -0.544 0.000 2.105 45 M HA 0.193 4.673 4.480 -0.000 0.000 0.350 45 M C -0.319 175.486 176.300 -0.824 0.000 1.308 45 M CA -0.110 54.892 55.300 -0.496 0.000 1.108 45 M CB 0.482 32.917 32.600 -0.275 0.000 1.622 45 M HN 0.852 nan 8.290 nan 0.000 0.468 46 T N 2.990 117.258 114.554 -0.476 0.000 2.856 46 T HA 0.421 4.771 4.350 -0.000 0.000 0.292 46 T C 1.132 175.818 174.700 -0.022 0.000 0.980 46 T CA -0.004 61.980 62.100 -0.193 0.000 1.091 46 T CB 1.207 70.155 68.868 0.133 0.000 0.936 46 T HN 0.864 nan 8.240 nan 0.000 0.503 47 G N 2.744 111.598 108.800 0.090 0.000 2.408 47 G HA2 0.090 4.049 3.960 -0.000 0.000 0.215 47 G HA3 0.090 4.049 3.960 -0.000 0.000 0.215 47 G C 1.743 176.716 174.900 0.122 0.000 1.156 47 G CA 0.683 45.855 45.100 0.120 0.000 0.793 47 G HN 0.944 nan 8.290 nan 0.000 0.535 48 A N 0.973 123.880 122.820 0.144 0.000 1.902 48 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 48 A C 2.668 180.281 177.584 0.048 0.000 1.181 48 A CA 2.109 54.219 52.037 0.121 0.000 0.623 48 A CB -1.021 18.086 19.000 0.180 0.000 0.818 48 A HN 0.480 nan 8.150 nan 0.000 0.443 49 G N -1.073 107.731 108.800 0.006 0.000 2.402 49 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 49 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 49 G C 1.570 176.464 174.900 -0.011 0.000 1.162 49 G CA 1.629 46.659 45.100 -0.117 0.000 0.777 49 G HN 0.432 nan 8.290 nan 0.000 0.539 50 T N 2.073 116.661 114.554 0.057 0.000 2.607 50 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 50 T C 2.806 177.536 174.700 0.050 0.000 1.049 50 T CA 1.913 64.045 62.100 0.054 0.000 1.162 50 T CB -0.609 68.282 68.868 0.038 0.000 0.863 50 T HN 0.381 nan 8.240 nan 0.000 0.424 51 A N 1.414 124.285 122.820 0.086 0.000 1.948 51 A HA 0.056 4.376 4.320 -0.000 0.000 0.220 51 A C 2.602 180.241 177.584 0.093 0.000 1.177 51 A CA 2.051 54.168 52.037 0.133 0.000 0.636 51 A CB -1.046 18.032 19.000 0.130 0.000 0.815 51 A HN 0.566 nan 8.150 nan 0.000 0.449 52 A N -1.554 121.279 122.820 0.022 0.000 1.970 52 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 52 A C 2.392 179.963 177.584 -0.022 0.000 1.170 52 A CA 1.888 53.913 52.037 -0.020 0.000 0.645 52 A CB -0.547 18.391 19.000 -0.103 0.000 0.816 52 A HN 0.534 nan 8.150 nan 0.000 0.447 53 S N -0.972 114.722 115.700 -0.011 0.000 2.387 53 S HA -0.032 4.438 4.470 -0.000 0.000 0.221 53 S C 1.822 176.423 174.600 0.003 0.000 1.041 53 S CA 1.227 59.455 58.200 0.045 0.000 0.959 53 S CB -0.270 63.064 63.200 0.223 0.000 0.843 53 S HN 0.211 nan 8.310 nan 0.000 0.488 54 V N 1.278 121.157 119.914 -0.058 0.000 2.548 54 V HA 0.009 4.129 4.120 -0.000 0.000 0.249 54 V C 1.850 177.757 176.094 -0.311 0.000 1.055 54 V CA 1.504 63.674 62.300 -0.217 0.000 1.065 54 V CB -0.481 31.145 31.823 -0.329 0.000 0.681 54 V HN 0.574 nan 8.190 nan 0.000 0.462 55 H N -1.334 117.745 119.070 0.016 0.000 3.457 55 H HA 0.307 4.863 4.556 0.000 0.000 0.255 55 H C 1.862 177.196 175.328 0.010 0.000 1.082 55 H CA 0.742 56.797 56.048 0.012 0.000 1.189 55 H CB 1.047 30.818 29.762 0.014 0.000 1.511 55 H HN 0.400 nan 8.280 nan 0.000 0.527 56 G N 1.559 110.424 108.800 0.109 0.000 2.137 56 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.237 56 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.237 56 G C 0.127 175.062 174.900 0.059 0.000 1.002 56 G CA 0.697 45.835 45.100 0.064 0.000 0.702 56 G HN 0.441 nan 8.290 nan 0.000 0.515 57 Q N -0.864 118.981 119.800 0.075 0.000 2.484 57 Q HA 0.826 5.166 4.340 -0.000 0.000 0.285 57 Q C 0.459 176.491 176.000 0.052 0.000 1.097 57 Q CA 0.126 55.963 55.803 0.057 0.000 0.802 57 Q CB 1.593 30.364 28.738 0.056 0.000 1.444 57 Q HN 1.092 nan 8.270 nan 0.000 0.429 58 A N 0.713 123.559 122.820 0.043 0.000 2.346 58 A HA 0.177 4.497 4.320 -0.000 0.000 0.255 58 A C -0.445 177.173 177.584 0.057 0.000 1.113 58 A CA 0.127 52.193 52.037 0.048 0.000 0.798 58 A CB 0.016 19.039 19.000 0.039 0.000 1.073 58 A HN 0.736 nan 8.150 nan 0.000 0.502 59 D N 0.128 120.568 120.400 0.066 0.000 2.494 59 D HA 0.368 5.008 4.640 -0.000 0.000 0.217 59 D C -0.066 176.270 176.300 0.060 0.000 1.153 59 D CA 0.291 54.337 54.000 0.077 0.000 0.954 59 D CB -0.382 40.475 40.800 0.095 0.000 1.034 59 D HN 0.345 nan 8.370 nan 0.000 0.518 60 L N 1.930 123.184 121.223 0.050 0.000 3.122 60 L HA 0.316 4.656 4.340 -0.000 0.000 0.274 60 L C 1.394 178.282 176.870 0.031 0.000 1.222 60 L CA -0.117 54.743 54.840 0.033 0.000 1.028 60 L CB 0.515 42.587 42.059 0.020 0.000 1.386 60 L HN 0.596 nan 8.230 nan 0.000 0.578 61 G N 0.471 109.300 108.800 0.048 0.000 2.147 61 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 61 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 61 G C 0.755 175.686 174.900 0.052 0.000 1.005 61 G CA 0.269 45.403 45.100 0.057 0.000 0.713 61 G HN 0.213 nan 8.290 nan 0.000 0.515 62 I N 0.313 120.901 120.570 0.031 0.000 2.617 62 I HA 0.044 4.214 4.170 -0.000 0.000 0.256 62 I C 1.943 178.045 176.117 -0.024 0.000 1.167 62 I CA 0.126 61.398 61.300 -0.047 0.000 1.469 62 I CB -1.378 36.548 38.000 -0.123 0.000 1.098 62 I HN 0.329 nan 8.210 nan 0.000 0.436 63 C N 1.368 120.737 119.300 0.115 0.000 2.605 63 C HA 0.381 4.841 4.460 -0.000 0.000 0.404 63 C C 1.193 176.252 174.990 0.115 0.000 1.284 63 C CA -0.070 59.058 59.018 0.183 0.000 2.199 63 C CB 1.005 28.868 27.740 0.206 0.000 2.647 63 C HN 0.328 nan 8.230 nan 0.000 0.604 64 T N 0.878 115.437 114.554 0.009 0.000 2.950 64 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 64 T C 0.962 175.365 174.700 -0.495 0.000 1.035 64 T CA -0.579 61.435 62.100 -0.144 0.000 1.028 64 T CB 0.966 69.803 68.868 -0.051 0.000 1.109 64 T HN 0.586 nan 8.240 nan 0.000 0.514 65 L N 3.618 124.337 121.223 -0.839 0.000 2.103 65 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 65 L C 1.729 178.409 176.870 -0.316 0.000 1.080 65 L CA 2.192 56.552 54.840 -0.800 0.000 0.764 65 L CB -0.996 40.779 42.059 -0.473 0.000 0.890 65 L HN 0.619 nan 8.230 nan 0.000 0.435 66 N N -0.416 118.164 118.700 -0.199 0.000 2.106 66 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 66 N C 1.471 176.928 175.510 -0.088 0.000 1.029 66 N CA 1.451 54.438 53.050 -0.104 0.000 0.848 66 N CB -0.354 38.093 38.487 -0.066 0.000 1.007 66 N HN 0.422 nan 8.380 nan 0.000 0.423 67 D N 0.006 120.359 120.400 -0.077 0.000 2.117 67 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 67 D C 1.764 178.024 176.300 -0.067 0.000 0.987 67 D CA 1.030 54.996 54.000 -0.056 0.000 0.829 67 D CB -0.097 40.720 40.800 0.029 0.000 0.961 67 D HN 0.228 nan 8.370 nan 0.000 0.460 68 M N -0.103 119.456 119.600 -0.069 0.000 2.248 68 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 68 M C 2.105 178.378 176.300 -0.044 0.000 1.079 68 M CA 0.589 55.883 55.300 -0.011 0.000 1.150 68 M CB -0.605 32.042 32.600 0.079 0.000 1.366 68 M HN -0.030 nan 8.290 nan 0.000 0.433 69 R N 0.852 121.336 120.500 -0.027 0.000 2.148 69 R HA -0.045 4.294 4.340 -0.000 0.000 0.227 69 R C 1.741 177.945 176.300 -0.161 0.000 1.103 69 R CA 1.582 57.620 56.100 -0.104 0.000 0.983 69 R CB -0.190 30.134 30.300 0.040 0.000 0.874 69 R HN 0.310 nan 8.270 nan 0.000 0.451 70 A N 0.871 123.623 122.820 -0.113 0.000 1.874 70 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 70 A C 1.970 179.484 177.584 -0.116 0.000 1.189 70 A CA 1.223 53.198 52.037 -0.103 0.000 0.615 70 A CB -0.646 18.305 19.000 -0.080 0.000 0.830 70 A HN 0.389 nan 8.150 nan 0.000 0.443 71 N N 0.531 119.163 118.700 -0.113 0.000 2.149 71 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 71 N C 1.701 177.125 175.510 -0.144 0.000 1.019 71 N CA 1.787 54.770 53.050 -0.112 0.000 0.857 71 N CB -0.345 38.087 38.487 -0.092 0.000 0.997 71 N HN 0.384 nan 8.380 nan 0.000 0.426 72 A N 0.241 122.937 122.820 -0.206 0.000 1.898 72 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 72 A C 2.151 179.594 177.584 -0.235 0.000 1.181 72 A CA 1.638 53.507 52.037 -0.281 0.000 0.620 72 A CB -0.665 18.005 19.000 -0.550 0.000 0.819 72 A HN 0.535 nan 8.150 nan 0.000 0.442 73 E N -0.906 119.166 120.200 -0.212 0.000 2.106 73 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 73 E C 2.031 178.568 176.600 -0.105 0.000 0.984 73 E CA 1.111 57.424 56.400 -0.145 0.000 0.806 73 E CB -0.191 29.437 29.700 -0.119 0.000 0.750 73 E HN 0.547 nan 8.360 nan 0.000 0.458 74 M N 0.860 120.399 119.600 -0.102 0.000 2.086 74 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 74 M C 2.019 178.270 176.300 -0.081 0.000 1.067 74 M CA 1.567 56.817 55.300 -0.083 0.000 1.116 74 M CB -0.367 32.185 32.600 -0.081 0.000 1.348 74 M HN 0.212 nan 8.290 nan 0.000 0.407 75 I N -0.171 120.342 120.570 -0.096 0.000 2.252 75 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 75 I C 2.231 178.306 176.117 -0.069 0.000 1.102 75 I CA 1.133 62.380 61.300 -0.087 0.000 1.385 75 I CB -0.493 37.446 38.000 -0.102 0.000 1.064 75 I HN 0.251 nan 8.210 nan 0.000 0.414 76 S N 0.657 116.311 115.700 -0.077 0.000 2.442 76 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 76 S C 1.482 176.059 174.600 -0.038 0.000 1.007 76 S CA 1.024 59.192 58.200 -0.053 0.000 0.965 76 S CB -0.256 62.906 63.200 -0.062 0.000 0.773 76 S HN 0.462 nan 8.310 nan 0.000 0.504 77 N N 0.343 119.016 118.700 -0.044 0.000 2.205 77 N HA 0.300 5.040 4.740 -0.000 0.000 0.201 77 N C 1.131 176.624 175.510 -0.029 0.000 1.128 77 N CA 0.036 53.066 53.050 -0.034 0.000 0.867 77 N CB 0.269 38.734 38.487 -0.037 0.000 0.996 77 N HN 0.366 nan 8.380 nan 0.000 0.503 78 I N -0.227 120.324 120.570 -0.032 0.000 2.252 78 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 78 I C 0.906 177.014 176.117 -0.014 0.000 1.102 78 I CA 1.083 62.368 61.300 -0.025 0.000 1.385 78 I CB 0.088 38.069 38.000 -0.031 0.000 1.064 78 I HN -0.064 nan 8.210 nan 0.000 0.414 79 S N 0.479 116.173 115.700 -0.010 0.000 2.279 79 S HA 0.329 4.799 4.470 -0.000 0.000 0.176 79 S C -1.956 172.644 174.600 -0.000 0.000 1.554 79 S CA -1.354 56.846 58.200 -0.001 0.000 1.242 79 S CB 0.561 63.766 63.200 0.008 0.000 1.163 79 S HN -0.122 nan 8.310 nan 0.000 0.449 80 P HA -0.064 nan 4.420 nan 0.000 0.225 80 P C 1.329 178.632 177.300 0.005 0.000 1.148 80 P CA 0.887 63.986 63.100 -0.002 0.000 0.779 80 P CB -0.065 31.633 31.700 -0.004 0.000 0.780 81 S N -2.834 112.870 115.700 0.008 0.000 2.501 81 S HA 0.037 4.507 4.470 -0.000 0.000 0.220 81 S C 0.935 175.545 174.600 0.017 0.000 0.997 81 S CA 0.113 58.321 58.200 0.012 0.000 0.919 81 S CB -1.301 61.906 63.200 0.011 0.000 0.778 81 S HN 0.003 nan 8.310 nan 0.000 0.523 82 T N 5.672 120.236 114.554 0.018 0.000 2.737 82 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 82 T C -2.769 171.945 174.700 0.024 0.000 0.922 82 T CA -1.117 60.998 62.100 0.026 0.000 1.079 82 T CB 0.941 69.829 68.868 0.032 0.000 0.892 82 T HN 0.266 nan 8.240 nan 0.000 0.514 83 P HA 0.241 nan 4.420 nan 0.000 0.271 83 P C -0.853 176.467 177.300 0.033 0.000 1.220 83 P CA -0.314 62.803 63.100 0.028 0.000 0.768 83 P CB 0.508 32.223 31.700 0.025 0.000 0.848 84 V N 5.727 125.660 119.914 0.031 0.000 2.378 84 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 84 V C 0.435 176.567 176.094 0.064 0.000 1.016 84 V CA -0.565 61.753 62.300 0.030 0.000 0.840 84 V CB 1.183 32.999 31.823 -0.010 0.000 0.994 84 V HN 0.360 nan 8.190 nan 0.000 0.431 85 I N 4.657 125.293 120.570 0.109 0.000 2.312 85 I HA 0.635 4.805 4.170 -0.000 0.000 0.291 85 I C 0.608 176.825 176.117 0.167 0.000 1.031 85 I CA 0.058 61.477 61.300 0.197 0.000 1.293 85 I CB 1.211 39.376 38.000 0.275 0.000 1.403 85 I HN 0.648 nan 8.210 nan 0.000 0.484 86 A N 4.597 127.506 122.820 0.149 0.000 2.324 86 A HA 0.425 4.745 4.320 -0.000 0.000 0.330 86 A C -0.454 177.152 177.584 0.036 0.000 1.165 86 A CA -0.627 51.432 52.037 0.036 0.000 0.813 86 A CB 0.887 19.898 19.000 0.018 0.000 1.197 86 A HN 0.666 nan 8.150 nan 0.000 0.484 87 D N 1.234 121.549 120.400 -0.143 0.000 2.443 87 D HA 0.349 4.989 4.640 -0.000 0.000 0.239 87 D C 0.595 176.903 176.300 0.013 0.000 1.136 87 D CA 1.067 54.877 54.000 -0.317 0.000 0.879 87 D CB 0.998 41.785 40.800 -0.021 0.000 1.195 87 D HN 0.539 nan 8.370 nan 0.000 0.443 88 A N 3.493 126.288 122.820 -0.042 0.000 2.610 88 A HA 0.218 4.537 4.320 -0.000 0.000 0.291 88 A C 0.753 178.226 177.584 -0.186 0.000 1.116 88 A CA -0.030 52.008 52.037 0.001 0.000 0.963 88 A CB 0.083 18.958 19.000 -0.208 0.000 1.220 88 A HN 0.654 nan 8.150 nan 0.000 0.530 89 D N 0.187 120.538 120.400 -0.082 0.000 3.740 89 D HA -0.257 4.383 4.640 -0.000 0.000 0.147 89 D C 1.200 177.387 176.300 -0.187 0.000 0.885 89 D CA 2.843 56.758 54.000 -0.141 0.000 1.051 89 D CB -1.110 39.551 40.800 -0.231 0.000 0.480 89 D HN 0.709 nan 8.370 nan 0.000 0.469 90 T N -2.150 112.208 114.554 -0.327 0.000 3.134 90 T HA 0.479 4.829 4.350 -0.000 0.000 0.260 90 T C 1.311 175.853 174.700 -0.262 0.000 1.027 90 T CA 1.014 62.993 62.100 -0.202 0.000 0.913 90 T CB 0.409 69.197 68.868 -0.134 0.000 1.046 90 T HN 1.163 nan 8.240 nan 0.000 0.553 91 G N 1.479 109.972 108.800 -0.512 0.000 2.162 91 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.260 91 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.260 91 G C 0.417 175.179 174.900 -0.229 0.000 0.976 91 G CA 0.091 44.966 45.100 -0.374 0.000 0.655 91 G HN 0.801 nan 8.290 nan 0.000 0.533 92 Y N -2.387 117.889 120.300 -0.040 0.000 4.457 92 Y HA -0.001 4.548 4.550 -0.000 0.000 0.240 92 Y C 1.671 177.558 175.900 -0.021 0.000 1.133 92 Y CA 1.624 59.705 58.100 -0.030 0.000 2.074 92 Y CB -1.543 36.892 38.460 -0.042 0.000 1.625 92 Y HN 1.958 nan 8.280 nan 0.000 0.704 93 G N -1.347 107.472 108.800 0.032 0.000 2.366 93 G HA2 0.450 4.410 3.960 -0.000 0.000 0.190 93 G HA3 0.450 4.410 3.960 -0.000 0.000 0.190 93 G C 0.083 174.990 174.900 0.012 0.000 1.299 93 G CA -0.160 44.958 45.100 0.030 0.000 1.056 93 G HN 0.782 nan 8.290 nan 0.000 0.468 94 G N -0.344 108.465 108.800 0.015 0.000 2.568 94 G HA2 0.605 4.565 3.960 -0.000 0.000 0.293 94 G HA3 0.605 4.565 3.960 -0.000 0.000 0.293 94 G C -0.970 173.936 174.900 0.010 0.000 1.347 94 G CA -0.110 44.997 45.100 0.012 0.000 1.039 94 G HN 0.453 nan 8.290 nan 0.000 0.523 95 P HA -0.175 nan 4.420 nan 0.000 0.220 95 P C 1.986 179.291 177.300 0.009 0.000 1.155 95 P CA 1.097 64.202 63.100 0.008 0.000 0.880 95 P CB 0.108 31.811 31.700 0.005 0.000 0.790 96 I N -2.181 118.394 120.570 0.009 0.000 2.226 96 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 96 I C 2.186 178.309 176.117 0.009 0.000 1.100 96 I CA 1.726 63.031 61.300 0.009 0.000 1.374 96 I CB -1.230 36.776 38.000 0.009 0.000 1.057 96 I HN 0.038 nan 8.210 nan 0.000 0.413 97 M N -0.027 119.582 119.600 0.015 0.000 2.288 97 M HA -0.043 4.437 4.480 -0.000 0.000 0.266 97 M C 2.451 178.757 176.300 0.011 0.000 1.072 97 M CA 0.979 56.294 55.300 0.025 0.000 1.132 97 M CB -0.864 31.767 32.600 0.052 0.000 1.386 97 M HN 0.040 nan 8.290 nan 0.000 0.432 98 V N 0.503 120.416 119.914 -0.001 0.000 2.407 98 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 98 V C 2.681 178.754 176.094 -0.036 0.000 1.055 98 V CA 1.779 64.064 62.300 -0.026 0.000 1.049 98 V CB -1.441 30.384 31.823 0.002 0.000 0.662 98 V HN 0.449 nan 8.190 nan 0.000 0.455 99 A N 0.357 123.172 122.820 -0.009 0.000 1.872 99 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 99 A C 2.395 179.968 177.584 -0.018 0.000 1.187 99 A CA 1.367 53.404 52.037 0.000 0.000 0.614 99 A CB -0.423 18.584 19.000 0.011 0.000 0.826 99 A HN 0.494 nan 8.150 nan 0.000 0.442 100 R N -0.578 119.911 120.500 -0.019 0.000 2.091 100 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 100 R C 2.143 178.410 176.300 -0.055 0.000 1.136 100 R CA 1.830 57.917 56.100 -0.022 0.000 0.959 100 R CB -1.258 29.035 30.300 -0.012 0.000 0.856 100 R HN 0.494 nan 8.270 nan 0.000 0.437 101 T N 0.714 115.201 114.554 -0.111 0.000 2.759 101 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 101 T C 1.865 176.307 174.700 -0.429 0.000 1.042 101 T CA 1.991 63.923 62.100 -0.280 0.000 1.140 101 T CB -0.241 68.423 68.868 -0.340 0.000 0.864 101 T HN 0.366 nan 8.240 nan 0.000 0.455 102 T N 1.777 116.156 114.554 -0.292 0.000 2.770 102 T HA -0.029 4.321 4.350 -0.000 0.000 0.258 102 T C 1.962 176.676 174.700 0.023 0.000 1.039 102 T CA 1.077 63.083 62.100 -0.156 0.000 1.143 102 T CB -0.240 68.665 68.868 0.062 0.000 0.866 102 T HN 0.514 nan 8.240 nan 0.000 0.428 103 E N 1.403 121.618 120.200 0.024 0.000 2.033 103 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 103 E C 2.518 179.153 176.600 0.058 0.000 1.011 103 E CA 1.419 57.846 56.400 0.044 0.000 0.815 103 E CB -0.188 29.528 29.700 0.027 0.000 0.755 103 E HN 0.538 nan 8.360 nan 0.000 0.451 104 Q N -0.498 119.333 119.800 0.051 0.000 2.084 104 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 104 Q C 2.072 178.168 176.000 0.159 0.000 0.978 104 Q CA 1.222 57.074 55.803 0.082 0.000 0.844 104 Q CB -0.192 28.588 28.738 0.070 0.000 0.898 104 Q HN 0.343 nan 8.270 nan 0.000 0.426 105 Y N 0.937 121.188 120.300 -0.081 0.000 2.165 105 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 105 Y C 2.663 178.576 175.900 0.021 0.000 1.155 105 Y CA 0.995 59.063 58.100 -0.053 0.000 1.164 105 Y CB -0.582 37.805 38.460 -0.121 0.000 0.978 105 Y HN 0.039 nan 8.280 nan 0.000 0.513 106 S N -0.170 115.653 115.700 0.205 0.000 2.351 106 S HA -0.209 4.261 4.470 -0.000 0.000 0.220 106 S C 2.077 176.730 174.600 0.088 0.000 1.035 106 S CA 1.385 59.675 58.200 0.150 0.000 1.031 106 S CB -0.308 62.969 63.200 0.129 0.000 0.928 106 S HN 0.412 nan 8.310 nan 0.000 0.433 107 R N 1.114 121.654 120.500 0.066 0.000 2.127 107 R HA -0.017 4.323 4.340 -0.000 0.000 0.238 107 R C 2.222 178.532 176.300 0.017 0.000 1.134 107 R CA 1.403 57.525 56.100 0.036 0.000 0.975 107 R CB -0.475 29.842 30.300 0.028 0.000 0.865 107 R HN 0.266 nan 8.270 nan 0.000 0.447 108 S N -0.704 115.000 115.700 0.007 0.000 2.555 108 S HA 0.036 4.505 4.470 -0.000 0.000 0.230 108 S C 1.283 175.862 174.600 -0.034 0.000 0.978 108 S CA 0.838 59.017 58.200 -0.035 0.000 0.934 108 S CB 0.493 63.637 63.200 -0.094 0.000 0.766 108 S HN 0.696 nan 8.310 nan 0.000 0.533 109 G N 0.789 109.589 108.800 -0.001 0.000 2.157 109 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 109 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 109 G C 0.137 175.043 174.900 0.010 0.000 0.979 109 G CA -0.003 45.100 45.100 0.005 0.000 0.650 109 G HN 0.407 nan 8.290 nan 0.000 0.529 110 V N 0.733 120.655 119.914 0.012 0.000 2.655 110 V HA 0.448 4.568 4.120 -0.000 0.000 0.300 110 V C 1.714 177.873 176.094 0.109 0.000 1.044 110 V CA 0.981 63.301 62.300 0.035 0.000 1.095 110 V CB 1.185 33.025 31.823 0.028 0.000 0.952 110 V HN 0.838 nan 8.190 nan 0.000 0.485 111 A N 3.793 126.670 122.820 0.094 0.000 1.984 111 A HA 0.654 4.973 4.320 -0.000 0.000 0.214 111 A C 1.008 178.654 177.584 0.103 0.000 1.173 111 A CA 1.033 53.121 52.037 0.086 0.000 0.673 111 A CB 0.061 19.092 19.000 0.053 0.000 0.830 111 A HN 1.265 nan 8.150 nan 0.000 0.453 112 A N -1.176 121.731 122.820 0.144 0.000 2.606 112 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 112 A C -0.929 176.808 177.584 0.256 0.000 1.082 112 A CA -0.497 51.601 52.037 0.102 0.000 0.685 112 A CB 0.647 19.677 19.000 0.050 0.000 1.284 112 A HN 1.113 nan 8.150 nan 0.000 0.408 113 F N -0.987 119.073 119.950 0.182 0.000 2.626 113 F HA 0.833 5.360 4.527 -0.000 0.000 0.311 113 F C -0.591 175.322 175.800 0.190 0.000 1.088 113 F CA -0.932 57.180 58.000 0.186 0.000 0.949 113 F CB 0.952 40.075 39.000 0.205 0.000 1.322 113 F HN 0.822 nan 8.300 nan 0.000 0.461 114 H N 0.659 119.981 119.070 0.421 0.000 2.492 114 H HA 0.799 5.355 4.556 -0.000 0.000 0.345 114 H C -1.244 174.265 175.328 0.302 0.000 1.136 114 H CA -1.277 54.947 56.048 0.293 0.000 1.202 114 H CB 1.654 31.614 29.762 0.330 0.000 1.524 114 H HN 0.748 nan 8.280 nan 0.000 0.506 115 I N 2.769 123.562 120.570 0.371 0.000 2.465 115 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 115 I C 0.143 176.406 176.117 0.242 0.000 1.014 115 I CA -0.771 60.690 61.300 0.268 0.000 1.093 115 I CB 1.896 40.048 38.000 0.253 0.000 1.267 115 I HN 0.891 nan 8.210 nan 0.000 0.431 116 E N 4.847 125.118 120.200 0.118 0.000 2.469 116 E HA 0.331 4.681 4.350 -0.000 0.000 0.246 116 E C -0.862 175.637 176.600 -0.169 0.000 0.969 116 E CA -0.527 55.847 56.400 -0.043 0.000 0.881 116 E CB 1.427 31.049 29.700 -0.130 0.000 1.320 116 E HN 0.585 nan 8.360 nan 0.000 0.421 117 D N -0.610 119.520 120.400 -0.450 0.000 2.462 117 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 117 D C -0.020 176.113 176.300 -0.279 0.000 1.173 117 D CA -0.237 53.427 54.000 -0.560 0.000 0.831 117 D CB 0.096 40.267 40.800 -1.049 0.000 1.001 117 D HN 0.297 nan 8.370 nan 0.000 0.499 118 Q N 0.502 120.192 119.800 -0.184 0.000 2.396 118 Q HA 0.339 4.679 4.340 -0.000 0.000 0.221 118 Q C 0.509 176.463 176.000 -0.075 0.000 1.025 118 Q CA -0.840 54.895 55.803 -0.114 0.000 0.946 118 Q CB 1.953 30.639 28.738 -0.087 0.000 1.224 118 Q HN 0.196 nan 8.270 nan 0.000 0.539 119 V N -0.909 118.975 119.914 -0.050 0.000 2.963 119 V HA -0.069 4.051 4.120 -0.000 0.000 0.306 119 V C 1.053 177.129 176.094 -0.030 0.000 1.077 119 V CA -0.086 62.196 62.300 -0.030 0.000 1.124 119 V CB 0.696 32.509 31.823 -0.017 0.000 0.987 119 V HN 0.847 nan 8.190 nan 0.000 0.487 120 Q N 0.784 120.570 119.800 -0.023 0.000 2.084 120 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 120 Q C 1.259 177.257 176.000 -0.003 0.000 0.978 120 Q CA 1.896 57.687 55.803 -0.020 0.000 0.844 120 Q CB 0.198 28.933 28.738 -0.006 0.000 0.898 120 Q HN 1.006 nan 8.270 nan 0.000 0.426 131 I N 3.624 124.190 120.570 -0.005 0.000 2.474 131 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 131 I C -0.270 175.835 176.117 -0.021 0.000 1.005 131 I CA -0.503 60.799 61.300 0.003 0.000 1.113 131 I CB 1.484 39.486 38.000 0.003 0.000 1.289 131 I HN 0.375 nan 8.210 nan 0.000 0.436 132 L N 5.133 126.343 121.223 -0.021 0.000 2.322 132 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 132 L C -0.251 176.582 176.870 -0.060 0.000 1.012 132 L CA -1.168 53.624 54.840 -0.080 0.000 0.815 132 L CB 1.961 43.930 42.059 -0.150 0.000 1.295 132 L HN 0.256 nan 8.230 nan 0.000 0.438 133 V N 0.956 120.822 119.914 -0.081 0.000 2.837 133 V HA 0.210 4.330 4.120 -0.000 0.000 0.310 133 V C -0.443 175.629 176.094 -0.037 0.000 1.059 133 V CA -0.609 61.669 62.300 -0.037 0.000 1.004 133 V CB 1.945 33.760 31.823 -0.013 0.000 1.045 133 V HN 0.909 nan 8.190 nan 0.000 0.465 134 D N 2.589 122.987 120.400 -0.002 0.000 2.363 134 D HA 0.008 4.648 4.640 -0.000 0.000 0.240 134 D C 0.882 177.206 176.300 0.039 0.000 1.236 134 D CA 0.039 54.042 54.000 0.004 0.000 0.927 134 D CB 1.064 41.873 40.800 0.014 0.000 1.150 134 D HN 0.524 nan 8.370 nan 0.000 0.458 135 T N 0.483 115.061 114.554 0.040 0.000 2.720 135 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 135 T C 1.085 175.837 174.700 0.088 0.000 1.037 135 T CA 1.698 63.855 62.100 0.095 0.000 1.144 135 T CB -0.291 68.609 68.868 0.052 0.000 0.864 135 T HN 0.434 nan 8.240 nan 0.000 0.444 136 D N 0.882 121.306 120.400 0.039 0.000 2.092 136 D HA -0.074 4.566 4.640 -0.000 0.000 0.193 136 D C 2.415 178.728 176.300 0.022 0.000 0.994 136 D CA 1.362 55.371 54.000 0.015 0.000 0.828 136 D CB -0.783 40.021 40.800 0.007 0.000 0.963 136 D HN 0.312 nan 8.370 nan 0.000 0.450 137 T N 0.022 114.602 114.554 0.042 0.000 2.665 137 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 137 T C 1.764 176.518 174.700 0.090 0.000 1.035 137 T CA 1.355 63.485 62.100 0.050 0.000 1.151 137 T CB -0.583 68.315 68.868 0.049 0.000 0.862 137 T HN 0.195 nan 8.240 nan 0.000 0.438 138 Y N 2.119 122.403 120.300 -0.027 0.000 2.145 138 Y HA -0.138 4.412 4.550 -0.000 0.000 0.286 138 Y C 2.267 178.158 175.900 -0.014 0.000 1.145 138 Y CA 0.407 58.491 58.100 -0.025 0.000 1.148 138 Y CB -0.889 37.548 38.460 -0.038 0.000 0.981 138 Y HN 0.024 nan 8.280 nan 0.000 0.507 139 V N -0.333 119.450 119.914 -0.219 0.000 2.343 139 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 139 V C 2.355 178.353 176.094 -0.161 0.000 1.051 139 V CA 2.343 64.469 62.300 -0.289 0.000 1.036 139 V CB -1.268 30.456 31.823 -0.165 0.000 0.654 139 V HN 0.449 nan 8.190 nan 0.000 0.451 140 T N 0.093 114.600 114.554 -0.078 0.000 2.685 140 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 140 T C 2.018 176.695 174.700 -0.038 0.000 1.034 140 T CA 2.107 64.181 62.100 -0.044 0.000 1.149 140 T CB -0.280 68.579 68.868 -0.015 0.000 0.860 140 T HN 0.513 nan 8.240 nan 0.000 0.449 141 R N 0.298 120.778 120.500 -0.033 0.000 2.073 141 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 141 R C 2.420 178.710 176.300 -0.018 0.000 1.134 141 R CA 1.174 57.271 56.100 -0.006 0.000 0.952 141 R CB -0.453 29.872 30.300 0.042 0.000 0.850 141 R HN 0.308 nan 8.270 nan 0.000 0.433 142 I N 1.009 121.517 120.570 -0.104 0.000 2.163 142 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 142 I C 2.472 178.562 176.117 -0.045 0.000 1.085 142 I CA 1.494 62.737 61.300 -0.094 0.000 1.347 142 I CB -0.912 36.952 38.000 -0.227 0.000 1.044 142 I HN 0.174 nan 8.210 nan 0.000 0.408 143 R N 0.653 121.116 120.500 -0.063 0.000 2.096 143 R HA -0.109 4.230 4.340 -0.000 0.000 0.235 143 R C 2.353 178.650 176.300 -0.005 0.000 1.127 143 R CA 1.514 57.593 56.100 -0.034 0.000 0.968 143 R CB -0.120 30.154 30.300 -0.045 0.000 0.861 143 R HN 0.366 nan 8.270 nan 0.000 0.440 144 A N 0.446 123.267 122.820 0.002 0.000 1.897 144 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 144 A C 2.329 179.941 177.584 0.047 0.000 1.181 144 A CA 1.387 53.435 52.037 0.019 0.000 0.620 144 A CB -0.834 18.174 19.000 0.014 0.000 0.821 144 A HN 0.474 nan 8.150 nan 0.000 0.443 145 A N -0.299 122.568 122.820 0.079 0.000 1.884 145 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 145 A C 2.257 179.912 177.584 0.119 0.000 1.197 145 A CA 2.315 54.446 52.037 0.156 0.000 0.637 145 A CB -1.148 17.993 19.000 0.235 0.000 0.827 145 A HN 0.474 nan 8.150 nan 0.000 0.450 146 V N -0.344 119.609 119.914 0.066 0.000 2.307 146 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 146 V C 2.629 178.750 176.094 0.045 0.000 1.045 146 V CA 2.262 64.590 62.300 0.047 0.000 1.024 146 V CB -0.986 30.851 31.823 0.023 0.000 0.651 146 V HN 0.669 nan 8.190 nan 0.000 0.449 147 Q N -0.103 119.718 119.800 0.035 0.000 2.123 147 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 147 Q C 2.428 178.449 176.000 0.036 0.000 0.966 147 Q CA 1.444 57.264 55.803 0.028 0.000 0.845 147 Q CB -0.417 28.331 28.738 0.017 0.000 0.907 147 Q HN 0.656 nan 8.270 nan 0.000 0.439 148 A N 2.409 125.256 122.820 0.045 0.000 1.865 148 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 148 A C 2.130 179.750 177.584 0.060 0.000 1.191 148 A CA 2.007 54.074 52.037 0.050 0.000 0.623 148 A CB -0.673 18.360 19.000 0.055 0.000 0.826 148 A HN 0.444 nan 8.150 nan 0.000 0.444 149 R N -0.459 120.090 120.500 0.082 0.000 2.148 149 R HA -0.098 4.242 4.340 -0.000 0.000 0.227 149 R C 2.003 178.338 176.300 0.059 0.000 1.103 149 R CA 1.524 57.675 56.100 0.085 0.000 0.983 149 R CB -0.501 29.868 30.300 0.115 0.000 0.874 149 R HN 0.640 nan 8.270 nan 0.000 0.451 150 Q N 0.757 120.585 119.800 0.048 0.000 2.020 150 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 150 Q C 2.247 178.266 176.000 0.031 0.000 0.982 150 Q CA 1.685 57.510 55.803 0.036 0.000 0.838 150 Q CB -0.186 28.569 28.738 0.028 0.000 0.899 150 Q HN 0.350 nan 8.270 nan 0.000 0.423 151 R N 0.624 121.142 120.500 0.030 0.000 2.153 151 R HA -0.200 4.140 4.340 -0.000 0.000 0.252 151 R C 2.118 178.435 176.300 0.028 0.000 1.158 151 R CA 1.853 57.968 56.100 0.026 0.000 0.975 151 R CB -0.302 30.013 30.300 0.025 0.000 0.871 151 R HN 0.458 nan 8.270 nan 0.000 0.450 152 I N -4.610 115.981 120.570 0.034 0.000 3.968 152 I HA 0.387 4.557 4.170 -0.000 0.000 0.328 152 I C 0.875 177.013 176.117 0.035 0.000 1.290 152 I CA 0.396 61.717 61.300 0.034 0.000 1.163 152 I CB 0.797 38.820 38.000 0.039 0.000 1.024 152 I HN 0.133 nan 8.210 nan 0.000 0.413 153 G N 2.017 110.839 108.800 0.036 0.000 2.198 153 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 153 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 153 G C 0.205 175.129 174.900 0.041 0.000 1.042 153 G CA 0.462 45.582 45.100 0.034 0.000 0.791 153 G HN 0.616 nan 8.290 nan 0.000 0.502 154 S N -0.734 114.998 115.700 0.053 0.000 2.537 154 S HA 0.479 4.949 4.470 -0.000 0.000 0.275 154 S C 1.001 175.638 174.600 0.062 0.000 1.272 154 S CA -0.127 58.112 58.200 0.065 0.000 1.050 154 S CB 0.815 64.069 63.200 0.090 0.000 0.961 154 S HN 0.181 nan 8.310 nan 0.000 0.496 155 D N 3.175 123.609 120.400 0.057 0.000 2.340 155 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 155 D C 0.648 176.981 176.300 0.055 0.000 1.039 155 D CA 0.074 54.103 54.000 0.048 0.000 0.866 155 D CB -0.277 40.547 40.800 0.040 0.000 0.913 155 D HN 0.613 nan 8.370 nan 0.000 0.523 156 I N 1.358 121.980 120.570 0.086 0.000 2.906 156 I HA -0.171 3.999 4.170 -0.000 0.000 0.302 156 I C -0.124 176.007 176.117 0.022 0.000 1.220 156 I CA 0.133 61.498 61.300 0.108 0.000 1.441 156 I CB 0.665 38.807 38.000 0.236 0.000 1.336 156 I HN -0.321 nan 8.210 nan 0.000 0.565 157 V N 8.550 128.448 119.914 -0.028 0.000 2.455 157 V HA 0.085 4.205 4.120 -0.000 0.000 0.273 157 V C 0.119 176.044 176.094 -0.282 0.000 1.045 157 V CA -0.432 61.807 62.300 -0.101 0.000 0.976 157 V CB 1.005 32.791 31.823 -0.061 0.000 0.993 157 V HN 0.429 nan 8.190 nan 0.000 0.475 158 V N 7.542 127.294 119.914 -0.270 0.000 2.364 158 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 158 V C 0.065 176.042 176.094 -0.195 0.000 1.036 158 V CA -0.195 61.866 62.300 -0.398 0.000 0.880 158 V CB 1.023 32.705 31.823 -0.235 0.000 0.991 158 V HN 0.636 nan 8.190 nan 0.000 0.460 159 I N 4.232 124.694 120.570 -0.179 0.000 2.354 159 I HA 0.658 4.827 4.170 -0.000 0.000 0.292 159 I C 0.427 176.614 176.117 0.118 0.000 0.989 159 I CA -0.415 60.882 61.300 -0.005 0.000 1.188 159 I CB 1.744 39.804 38.000 0.099 0.000 1.342 159 I HN 0.633 nan 8.210 nan 0.000 0.457 160 A N 6.976 129.902 122.820 0.177 0.000 2.249 160 A HA 0.612 4.932 4.320 -0.000 0.000 0.314 160 A C -0.245 177.505 177.584 0.277 0.000 1.290 160 A CA -0.551 51.657 52.037 0.285 0.000 0.893 160 A CB 0.565 19.781 19.000 0.361 0.000 1.165 160 A HN 0.808 nan 8.150 nan 0.000 0.530 161 R N 1.736 122.343 120.500 0.178 0.000 2.407 161 R HA 0.585 4.925 4.340 -0.000 0.000 0.303 161 R C -0.794 175.407 176.300 -0.164 0.000 0.981 161 R CA -0.045 55.975 56.100 -0.133 0.000 0.905 161 R CB 1.306 31.288 30.300 -0.529 0.000 1.099 161 R HN 0.591 nan 8.270 nan 0.000 0.459 162 T N 2.065 116.501 114.554 -0.196 0.000 2.812 162 T HA 0.245 4.595 4.350 -0.000 0.000 0.282 162 T C -0.612 173.947 174.700 -0.235 0.000 0.990 162 T CA -0.701 61.248 62.100 -0.252 0.000 0.960 162 T CB 1.183 69.949 68.868 -0.170 0.000 0.948 162 T HN 0.694 nan 8.240 nan 0.000 0.438 163 D N 2.077 122.328 120.400 -0.249 0.000 2.358 163 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 163 D C 1.720 177.949 176.300 -0.119 0.000 1.123 163 D CA 0.040 53.936 54.000 -0.172 0.000 0.833 163 D CB 0.408 41.111 40.800 -0.162 0.000 0.946 163 D HN 0.549 nan 8.370 nan 0.000 0.505 164 S N -0.237 115.378 115.700 -0.141 0.000 2.515 164 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 164 S C 1.760 176.371 174.600 0.017 0.000 0.987 164 S CA -0.032 58.105 58.200 -0.106 0.000 0.936 164 S CB -0.092 62.971 63.200 -0.227 0.000 0.766 164 S HN 0.249 nan 8.310 nan 0.000 0.528 165 L N 2.785 124.017 121.223 0.015 0.000 1.976 165 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 165 L C 2.689 179.603 176.870 0.074 0.000 1.071 165 L CA 2.423 57.301 54.840 0.064 0.000 0.746 165 L CB -1.123 40.986 42.059 0.083 0.000 0.890 165 L HN 0.534 nan 8.230 nan 0.000 0.432 166 Q N -1.385 118.446 119.800 0.052 0.000 2.291 166 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 166 Q C 1.688 177.717 176.000 0.049 0.000 0.976 166 Q CA 1.901 57.731 55.803 0.045 0.000 0.875 166 Q CB -0.922 27.832 28.738 0.028 0.000 0.927 166 Q HN 0.696 nan 8.270 nan 0.000 0.450 167 T N -3.371 111.235 114.554 0.087 0.000 3.044 167 T HA 0.047 4.397 4.350 -0.000 0.000 0.255 167 T C 0.886 175.603 174.700 0.027 0.000 1.073 167 T CA 0.840 62.991 62.100 0.085 0.000 1.125 167 T CB 0.009 68.983 68.868 0.177 0.000 0.908 167 T HN 0.412 nan 8.240 nan 0.000 0.480 168 H N 0.394 119.460 119.070 -0.007 0.000 3.255 168 H HA 0.555 5.111 4.556 -0.000 0.000 0.256 168 H C 1.255 176.589 175.328 0.010 0.000 1.049 168 H CA 0.098 56.143 56.048 -0.005 0.000 1.202 168 H CB 0.969 30.720 29.762 -0.020 0.000 1.497 168 H HN 0.694 nan 8.280 nan 0.000 0.503 169 G N 0.043 108.923 108.800 0.134 0.000 2.757 169 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.638 169 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.638 169 G C 0.350 175.329 174.900 0.132 0.000 1.344 169 G CA 0.008 45.181 45.100 0.121 0.000 0.855 169 G HN 0.273 nan 8.290 nan 0.000 0.537 170 Y N 0.665 120.993 120.300 0.047 0.000 2.097 170 Y HA -0.061 4.489 4.550 -0.000 0.000 0.282 170 Y C 2.816 178.743 175.900 0.045 0.000 1.152 170 Y CA 2.915 61.042 58.100 0.045 0.000 1.136 170 Y CB -0.204 38.280 38.460 0.039 0.000 0.975 170 Y HN 0.693 nan 8.280 nan 0.000 0.498 171 E N 0.253 120.435 120.200 -0.030 0.000 2.204 171 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 171 E C 2.034 178.566 176.600 -0.113 0.000 0.990 171 E CA 1.310 57.645 56.400 -0.109 0.000 0.821 171 E CB -0.191 29.529 29.700 0.033 0.000 0.750 171 E HN 0.614 nan 8.360 nan 0.000 0.477 172 E N -0.376 119.795 120.200 -0.048 0.000 2.028 172 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 172 E C 1.928 178.472 176.600 -0.093 0.000 0.988 172 E CA 1.602 57.980 56.400 -0.038 0.000 0.799 172 E CB -0.446 29.284 29.700 0.050 0.000 0.755 172 E HN 0.095 nan 8.360 nan 0.000 0.447 173 S N -0.266 115.370 115.700 -0.108 0.000 2.390 173 S HA -0.264 4.206 4.470 -0.000 0.000 0.234 173 S C 2.006 176.522 174.600 -0.140 0.000 1.063 173 S CA 1.743 59.870 58.200 -0.122 0.000 1.108 173 S CB -0.759 62.364 63.200 -0.129 0.000 0.975 173 S HN 0.220 nan 8.310 nan 0.000 0.442 174 V N 1.828 121.579 119.914 -0.272 0.000 2.343 174 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 174 V C 2.628 178.657 176.094 -0.109 0.000 1.051 174 V CA 1.635 63.800 62.300 -0.225 0.000 1.036 174 V CB -1.328 30.276 31.823 -0.365 0.000 0.654 174 V HN 0.577 nan 8.190 nan 0.000 0.451 175 A N 0.220 122.979 122.820 -0.101 0.000 1.908 175 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 175 A C 2.373 179.939 177.584 -0.029 0.000 1.181 175 A CA 2.080 54.081 52.037 -0.061 0.000 0.627 175 A CB -0.498 18.473 19.000 -0.048 0.000 0.818 175 A HN 0.538 nan 8.150 nan 0.000 0.445 176 R N -0.546 119.951 120.500 -0.004 0.000 2.081 176 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 176 R C 2.045 178.439 176.300 0.157 0.000 1.131 176 R CA 1.472 57.630 56.100 0.097 0.000 0.960 176 R CB -0.517 29.820 30.300 0.062 0.000 0.856 176 R HN 0.522 nan 8.270 nan 0.000 0.436 177 L N 0.169 121.462 121.223 0.116 0.000 2.093 177 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 177 L C 2.487 179.286 176.870 -0.119 0.000 1.085 177 L CA 1.316 56.249 54.840 0.155 0.000 0.755 177 L CB -0.390 41.856 42.059 0.312 0.000 0.904 177 L HN 0.122 nan 8.230 nan 0.000 0.435 178 R N 0.215 120.630 120.500 -0.142 0.000 2.081 178 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 178 R C 2.465 178.622 176.300 -0.238 0.000 1.131 178 R CA 1.388 57.341 56.100 -0.244 0.000 0.960 178 R CB -0.532 29.674 30.300 -0.156 0.000 0.856 178 R HN 0.366 nan 8.270 nan 0.000 0.436 179 A N 1.211 123.947 122.820 -0.141 0.000 1.898 179 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 179 A C 2.377 179.852 177.584 -0.182 0.000 1.181 179 A CA 1.438 53.396 52.037 -0.132 0.000 0.620 179 A CB -0.605 18.354 19.000 -0.070 0.000 0.819 179 A HN 0.377 nan 8.150 nan 0.000 0.442 180 A N -0.090 122.624 122.820 -0.177 0.000 1.865 180 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 180 A C 2.251 179.725 177.584 -0.185 0.000 1.191 180 A CA 1.833 53.755 52.037 -0.190 0.000 0.623 180 A CB -0.629 18.348 19.000 -0.038 0.000 0.826 180 A HN 0.546 nan 8.150 nan 0.000 0.444 181 R N -0.340 119.889 120.500 -0.452 0.000 2.112 181 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 181 R C 1.351 177.409 176.300 -0.404 0.000 1.137 181 R CA 2.280 57.906 56.100 -0.791 0.000 0.944 181 R CB -0.523 28.802 30.300 -1.625 0.000 0.857 181 R HN 0.470 nan 8.270 nan 0.000 0.435 182 D N -0.425 119.783 120.400 -0.321 0.000 2.264 182 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 182 D C 1.318 177.534 176.300 -0.140 0.000 0.966 182 D CA 1.225 55.100 54.000 -0.208 0.000 0.864 182 D CB 0.013 40.712 40.800 -0.170 0.000 0.933 182 D HN 0.427 nan 8.370 nan 0.000 0.499 183 A N -0.602 122.136 122.820 -0.137 0.000 2.218 183 A HA 0.458 4.778 4.320 -0.000 0.000 0.209 183 A C 1.743 179.290 177.584 -0.062 0.000 1.168 183 A CA 1.067 53.045 52.037 -0.099 0.000 0.804 183 A CB 0.207 19.133 19.000 -0.123 0.000 0.834 183 A HN 0.250 nan 8.150 nan 0.000 0.482 184 G N -2.314 106.457 108.800 -0.048 0.000 2.227 184 G HA2 0.213 4.173 3.960 -0.000 0.000 0.168 184 G HA3 0.213 4.173 3.960 -0.000 0.000 0.168 184 G C 0.432 175.379 174.900 0.078 0.000 1.006 184 G CA 0.009 45.114 45.100 0.009 0.000 0.684 184 G HN 1.369 nan 8.290 nan 0.000 0.489 185 A N 0.389 123.284 122.820 0.124 0.000 2.466 185 A HA 0.528 4.848 4.320 -0.000 0.000 0.238 185 A C 1.142 178.968 177.584 0.403 0.000 1.074 185 A CA 0.989 53.166 52.037 0.234 0.000 0.774 185 A CB 0.310 19.500 19.000 0.318 0.000 1.015 185 A HN 0.181 nan 8.150 nan 0.000 0.498 186 D N -0.226 120.294 120.400 0.200 0.000 2.262 186 D HA 0.134 4.774 4.640 -0.000 0.000 0.212 186 D C 0.146 176.327 176.300 -0.198 0.000 0.964 186 D CA 1.228 55.291 54.000 0.105 0.000 0.875 186 D CB 0.308 41.104 40.800 -0.007 0.000 0.996 186 D HN 0.247 nan 8.370 nan 0.000 0.497 187 V N -0.131 119.561 119.914 -0.369 0.000 2.962 187 V HA 0.647 4.766 4.120 -0.000 0.000 0.313 187 V C 0.237 175.801 176.094 -0.884 0.000 1.099 187 V CA -1.056 60.800 62.300 -0.741 0.000 0.971 187 V CB 2.201 33.810 31.823 -0.357 0.000 1.028 187 V HN 0.068 nan 8.190 nan 0.000 0.430 188 G N 0.873 109.037 108.800 -1.061 0.000 2.432 188 G HA2 0.715 4.675 3.960 -0.000 0.000 0.331 188 G HA3 0.715 4.675 3.960 -0.000 0.000 0.331 188 G C -1.368 173.529 174.900 -0.006 0.000 1.170 188 G CA -0.462 44.362 45.100 -0.459 0.000 0.943 188 G HN 0.715 nan 8.290 nan 0.000 0.483 189 F N 3.248 123.176 119.950 -0.036 0.000 2.959 189 F HA 0.369 4.896 4.527 -0.000 0.000 0.379 189 F C -0.581 175.208 175.800 -0.018 0.000 1.215 189 F CA -1.048 56.912 58.000 -0.068 0.000 1.190 189 F CB 0.863 39.772 39.000 -0.152 0.000 1.574 189 F HN 0.231 nan 8.300 nan 0.000 0.575 190 L N 5.173 126.612 121.223 0.360 0.000 2.515 190 L HA 0.076 4.416 4.340 -0.000 0.000 0.281 190 L C 0.283 177.315 176.870 0.269 0.000 1.131 190 L CA 0.052 55.036 54.840 0.240 0.000 0.905 190 L CB 0.229 42.428 42.059 0.233 0.000 1.246 190 L HN 0.614 nan 8.230 nan 0.000 0.463 191 E N 3.715 123.963 120.200 0.080 0.000 2.414 191 E HA 0.232 4.582 4.350 -0.000 0.000 0.263 191 E C 0.847 177.493 176.600 0.076 0.000 1.000 191 E CA 0.777 57.217 56.400 0.068 0.000 0.914 191 E CB 0.690 30.278 29.700 -0.185 0.000 0.948 191 E HN 0.689 nan 8.360 nan 0.000 0.444 192 G N 4.603 113.452 108.800 0.083 0.000 2.198 192 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 192 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 192 G C 0.229 175.164 174.900 0.058 0.000 1.042 192 G CA 0.087 45.216 45.100 0.049 0.000 0.791 192 G HN 0.565 nan 8.290 nan 0.000 0.502 193 I N 1.042 121.656 120.570 0.072 0.000 2.752 193 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 193 I C 1.869 178.017 176.117 0.052 0.000 1.197 193 I CA 1.300 62.654 61.300 0.090 0.000 1.432 193 I CB 0.710 38.781 38.000 0.117 0.000 1.359 193 I HN 0.344 nan 8.210 nan 0.000 0.571 194 T N 0.172 114.755 114.554 0.048 0.000 3.023 194 T HA 0.171 4.521 4.350 -0.000 0.000 0.253 194 T C 0.392 175.101 174.700 0.015 0.000 1.038 194 T CA -0.011 62.105 62.100 0.027 0.000 0.962 194 T CB 0.080 68.964 68.868 0.027 0.000 1.018 194 T HN 0.683 nan 8.240 nan 0.000 0.521 195 S N -0.466 115.244 115.700 0.017 0.000 2.588 195 S HA 0.520 4.990 4.470 -0.000 0.000 0.269 195 S C 0.293 174.908 174.600 0.026 0.000 1.157 195 S CA -1.161 57.045 58.200 0.010 0.000 0.824 195 S CB 1.888 65.083 63.200 -0.009 0.000 1.126 195 S HN 0.028 nan 8.310 nan 0.000 0.464 196 R N 0.327 120.841 120.500 0.024 0.000 2.096 196 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 196 R C 1.419 177.731 176.300 0.020 0.000 1.127 196 R CA 1.928 58.050 56.100 0.037 0.000 0.968 196 R CB -0.386 29.930 30.300 0.027 0.000 0.861 196 R HN 0.704 nan 8.270 nan 0.000 0.440 197 E N 0.484 120.679 120.200 -0.009 0.000 2.072 197 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 197 E C 1.796 178.354 176.600 -0.069 0.000 0.985 197 E CA 1.095 57.472 56.400 -0.038 0.000 0.801 197 E CB -0.198 29.472 29.700 -0.050 0.000 0.750 197 E HN 0.230 nan 8.360 nan 0.000 0.452 198 M N 0.157 119.707 119.600 -0.083 0.000 2.159 198 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 198 M C 2.037 178.331 176.300 -0.009 0.000 1.063 198 M CA 1.744 56.963 55.300 -0.135 0.000 1.110 198 M CB -0.023 32.514 32.600 -0.104 0.000 1.374 198 M HN 0.201 nan 8.290 nan 0.000 0.411 199 A N 0.962 123.825 122.820 0.072 0.000 1.877 199 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 199 A C 2.072 179.656 177.584 0.001 0.000 1.186 199 A CA 1.803 53.944 52.037 0.173 0.000 0.620 199 A CB -0.672 18.506 19.000 0.296 0.000 0.822 199 A HN 0.599 nan 8.150 nan 0.000 0.443 200 R N -1.161 119.322 120.500 -0.028 0.000 2.096 200 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 200 R C 2.441 178.708 176.300 -0.056 0.000 1.127 200 R CA 1.523 57.578 56.100 -0.076 0.000 0.968 200 R CB -0.348 29.922 30.300 -0.050 0.000 0.861 200 R HN 0.600 nan 8.270 nan 0.000 0.440 201 Q N 0.968 120.744 119.800 -0.040 0.000 2.061 201 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 201 Q C 2.087 178.149 176.000 0.102 0.000 0.984 201 Q CA 1.844 57.641 55.803 -0.010 0.000 0.846 201 Q CB -0.100 28.565 28.738 -0.121 0.000 0.902 201 Q HN 0.222 nan 8.270 nan 0.000 0.421 202 V N 0.008 120.021 119.914 0.164 0.000 2.295 202 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 202 V C 2.263 178.410 176.094 0.088 0.000 1.049 202 V CA 1.777 64.219 62.300 0.237 0.000 1.024 202 V CB -0.772 31.221 31.823 0.283 0.000 0.648 202 V HN 0.335 nan 8.190 nan 0.000 0.447 203 I N 0.252 120.784 120.570 -0.063 0.000 2.151 203 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 203 I C 2.788 178.877 176.117 -0.047 0.000 1.080 203 I CA 2.348 63.551 61.300 -0.162 0.000 1.339 203 I CB -0.295 37.489 38.000 -0.359 0.000 1.039 203 I HN 0.393 nan 8.210 nan 0.000 0.409 204 Q N 0.922 120.707 119.800 -0.026 0.000 2.020 204 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 204 Q C 1.766 177.792 176.000 0.044 0.000 0.982 204 Q CA 1.981 57.788 55.803 0.006 0.000 0.838 204 Q CB -0.160 28.580 28.738 0.002 0.000 0.899 204 Q HN 0.366 nan 8.270 nan 0.000 0.423 205 D N -0.306 120.141 120.400 0.079 0.000 2.221 205 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 205 D C 0.329 176.673 176.300 0.073 0.000 0.982 205 D CA 0.954 55.005 54.000 0.086 0.000 0.857 205 D CB 0.175 41.055 40.800 0.133 0.000 0.934 205 D HN 0.318 nan 8.370 nan 0.000 0.475 206 L N 0.328 121.614 121.223 0.105 0.000 3.141 206 L HA 0.369 4.709 4.340 -0.000 0.000 0.263 206 L C 0.161 177.129 176.870 0.163 0.000 1.312 206 L CA -0.608 54.325 54.840 0.155 0.000 1.012 206 L CB 0.695 42.935 42.059 0.301 0.000 1.408 206 L HN -0.197 nan 8.230 nan 0.000 0.559 207 A N -0.023 122.852 122.820 0.091 0.000 2.520 207 A HA 0.442 4.762 4.320 -0.000 0.000 0.245 207 A C 1.421 179.067 177.584 0.103 0.000 1.072 207 A CA 0.916 52.997 52.037 0.072 0.000 0.761 207 A CB -0.025 18.997 19.000 0.038 0.000 1.004 207 A HN 0.784 nan 8.150 nan 0.000 0.499 208 G N 0.272 109.135 108.800 0.105 0.000 2.175 208 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 208 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 208 G C -0.213 174.813 174.900 0.210 0.000 0.982 208 G CA 0.409 45.577 45.100 0.114 0.000 0.641 208 G HN 1.501 nan 8.290 nan 0.000 0.527 209 W N 2.242 123.542 121.300 -0.000 0.000 2.411 209 W HA 0.667 5.327 4.660 -0.000 0.000 0.317 209 W C -2.383 174.146 176.519 0.015 0.000 1.030 209 W CA -3.073 54.276 57.345 0.007 0.000 1.239 209 W CB 1.221 30.685 29.460 0.007 0.000 1.304 209 W HN -0.017 nan 8.180 nan 0.000 0.437 210 P HA -0.020 nan 4.420 nan 0.000 0.261 210 P C -0.618 176.431 177.300 -0.418 0.000 1.173 210 P CA 0.802 63.728 63.100 -0.290 0.000 0.760 210 P CB 0.400 31.936 31.700 -0.273 0.000 0.783 211 L N 3.314 124.439 121.223 -0.164 0.000 2.334 211 L HA 0.586 4.926 4.340 -0.000 0.000 0.273 211 L C 0.074 177.002 176.870 0.098 0.000 1.013 211 L CA -1.064 53.749 54.840 -0.046 0.000 0.816 211 L CB 1.628 43.743 42.059 0.094 0.000 1.278 211 L HN 0.275 nan 8.230 nan 0.000 0.431 212 L N 3.106 124.315 121.223 -0.024 0.000 2.329 212 L HA 0.528 4.868 4.340 -0.000 0.000 0.279 212 L C -1.171 175.410 176.870 -0.481 0.000 1.014 212 L CA -0.520 54.157 54.840 -0.273 0.000 0.814 212 L CB 1.817 43.588 42.059 -0.480 0.000 1.257 212 L HN 0.497 nan 8.230 nan 0.000 0.424 213 L N 5.075 125.822 121.223 -0.793 0.000 2.280 213 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 213 L C -0.707 175.674 176.870 -0.815 0.000 1.023 213 L CA -0.487 53.756 54.840 -0.995 0.000 0.819 213 L CB 1.421 42.592 42.059 -1.480 0.000 1.212 213 L HN 0.727 nan 8.230 nan 0.000 0.420 214 N N 5.268 123.556 118.700 -0.686 0.000 2.405 214 N HA 0.121 4.861 4.740 -0.000 0.000 0.260 214 N C -0.523 174.762 175.510 -0.376 0.000 1.152 214 N CA -0.034 52.698 53.050 -0.530 0.000 0.948 214 N CB 0.527 38.884 38.487 -0.217 0.000 1.111 214 N HN 0.540 nan 8.380 nan 0.000 0.485 215 M N 5.240 124.584 119.600 -0.427 0.000 2.131 215 M HA 0.341 4.821 4.480 -0.000 0.000 0.345 215 M C -1.728 174.524 176.300 -0.079 0.000 1.060 215 M CA -0.628 54.509 55.300 -0.270 0.000 1.011 215 M CB 0.576 32.971 32.600 -0.342 0.000 1.328 215 M HN 0.090 nan 8.290 nan 0.000 0.396 216 V N 4.745 124.630 119.914 -0.049 0.000 2.313 216 V HA 0.344 4.464 4.120 -0.000 0.000 0.278 216 V C 0.136 176.195 176.094 -0.058 0.000 1.017 216 V CA -0.721 61.579 62.300 0.001 0.000 0.823 216 V CB 0.993 32.816 31.823 -0.000 0.000 1.010 216 V HN 0.721 nan 8.190 nan 0.000 0.443 217 E N 3.699 123.845 120.200 -0.089 0.000 2.408 217 E HA 0.193 4.543 4.350 -0.000 0.000 0.259 217 E C 0.433 176.844 176.600 -0.315 0.000 1.110 217 E CA -0.015 56.212 56.400 -0.288 0.000 0.929 217 E CB 0.132 29.545 29.700 -0.479 0.000 0.971 217 E HN 0.795 nan 8.360 nan 0.000 0.438 218 H N -1.148 117.908 119.070 -0.024 0.000 3.109 218 H HA -0.158 4.398 4.556 -0.000 0.000 0.245 218 H C 0.501 175.801 175.328 -0.047 0.000 1.187 218 H CA 0.638 56.664 56.048 -0.037 0.000 1.136 218 H CB -1.782 27.951 29.762 -0.048 0.000 1.243 218 H HN 0.670 nan 8.280 nan 0.000 0.328 219 G N -0.331 108.470 108.800 0.002 0.000 3.365 219 G HA2 0.546 4.506 3.960 -0.000 0.000 0.185 219 G HA3 0.546 4.506 3.960 -0.000 0.000 0.185 219 G C 1.117 176.017 174.900 -0.000 0.000 1.565 219 G CA 0.317 45.414 45.100 -0.005 0.000 0.984 219 G HN 0.315 nan 8.290 nan 0.000 0.604 220 A N -1.161 121.657 122.820 -0.004 0.000 2.147 220 A HA 0.415 4.735 4.320 -0.000 0.000 0.211 220 A C 1.099 178.684 177.584 0.001 0.000 1.160 220 A CA 0.804 52.843 52.037 0.003 0.000 0.781 220 A CB -0.124 18.882 19.000 0.010 0.000 0.842 220 A HN 0.381 nan 8.150 nan 0.000 0.475 221 T N 2.771 117.317 114.554 -0.012 0.000 2.806 221 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 221 T C -2.646 172.038 174.700 -0.026 0.000 0.966 221 T CA -0.964 61.125 62.100 -0.019 0.000 1.060 221 T CB 1.292 70.136 68.868 -0.040 0.000 0.927 221 T HN 0.071 nan 8.240 nan 0.000 0.485 222 P HA 0.153 nan 4.420 nan 0.000 0.269 222 P C -0.469 176.817 177.300 -0.024 0.000 1.215 222 P CA -0.386 62.706 63.100 -0.013 0.000 0.780 222 P CB 0.313 32.014 31.700 0.002 0.000 0.898 223 S N 1.941 117.625 115.700 -0.027 0.000 2.507 223 S HA 0.111 4.581 4.470 -0.000 0.000 0.299 223 S C 0.394 175.002 174.600 0.013 0.000 1.214 223 S CA 0.196 58.387 58.200 -0.016 0.000 1.137 223 S CB -1.041 62.146 63.200 -0.021 0.000 1.009 223 S HN 0.238 nan 8.310 nan 0.000 0.512 224 I N 3.469 124.051 120.570 0.021 0.000 2.382 224 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 224 I C 0.635 176.801 176.117 0.081 0.000 1.002 224 I CA -0.357 60.964 61.300 0.036 0.000 1.135 224 I CB 1.555 39.562 38.000 0.013 0.000 1.288 224 I HN 0.555 nan 8.210 nan 0.000 0.448 225 S N 4.429 120.189 115.700 0.100 0.000 2.608 225 S HA 0.396 4.866 4.470 -0.000 0.000 0.261 225 S C 1.399 176.113 174.600 0.191 0.000 1.314 225 S CA -0.150 58.147 58.200 0.161 0.000 0.992 225 S CB 1.450 64.712 63.200 0.104 0.000 0.935 225 S HN 0.700 nan 8.310 nan 0.000 0.564 226 A N 1.529 124.531 122.820 0.302 0.000 1.892 226 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 226 A C 2.423 180.064 177.584 0.096 0.000 1.188 226 A CA 2.142 54.394 52.037 0.358 0.000 0.631 226 A CB -1.778 17.514 19.000 0.486 0.000 0.822 226 A HN 1.331 nan 8.150 nan 0.000 0.447 227 A N -0.584 122.261 122.820 0.041 0.000 1.883 227 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 227 A C 2.070 179.596 177.584 -0.098 0.000 1.186 227 A CA 1.947 53.944 52.037 -0.065 0.000 0.624 227 A CB -0.588 18.405 19.000 -0.013 0.000 0.822 227 A HN 0.702 nan 8.150 nan 0.000 0.444 228 E N -0.260 119.926 120.200 -0.023 0.000 2.072 228 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 228 E C 2.127 178.733 176.600 0.010 0.000 0.985 228 E CA 0.958 57.354 56.400 -0.006 0.000 0.801 228 E CB -0.258 29.459 29.700 0.028 0.000 0.750 228 E HN 0.533 nan 8.360 nan 0.000 0.452 229 A N 1.691 124.537 122.820 0.043 0.000 1.902 229 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 229 A C 2.127 179.744 177.584 0.055 0.000 1.181 229 A CA 1.818 53.971 52.037 0.193 0.000 0.623 229 A CB -0.528 18.604 19.000 0.219 0.000 0.818 229 A HN 0.237 nan 8.150 nan 0.000 0.443 230 K N -0.386 119.734 120.400 -0.467 0.000 2.026 230 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 230 K C 2.101 178.523 176.600 -0.298 0.000 1.048 230 K CA 1.568 57.362 56.287 -0.821 0.000 0.929 230 K CB -0.199 31.457 32.500 -1.407 0.000 0.713 230 K HN 0.421 nan 8.250 nan 0.000 0.439 231 E N 1.219 121.298 120.200 -0.203 0.000 2.085 231 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 231 E C 1.910 178.465 176.600 -0.075 0.000 0.994 231 E CA 1.551 57.885 56.400 -0.111 0.000 0.801 231 E CB -0.194 29.460 29.700 -0.077 0.000 0.743 231 E HN 0.428 nan 8.360 nan 0.000 0.453 232 M N -1.152 118.421 119.600 -0.046 0.000 2.149 232 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 232 M C 1.655 177.871 176.300 -0.140 0.000 1.064 232 M CA 2.046 57.311 55.300 -0.058 0.000 1.102 232 M CB -0.021 32.587 32.600 0.015 0.000 1.369 232 M HN 0.438 nan 8.290 nan 0.000 0.408 233 G N -1.383 107.342 108.800 -0.126 0.000 2.296 233 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.188 233 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.188 233 G C 0.053 174.870 174.900 -0.139 0.000 1.000 233 G CA -0.708 44.303 45.100 -0.149 0.000 0.672 233 G HN 0.311 nan 8.290 nan 0.000 0.483 234 F N 1.304 121.291 119.950 0.060 0.000 2.628 234 F HA 0.343 4.870 4.527 -0.000 0.000 0.362 234 F C 1.953 177.909 175.800 0.261 0.000 1.148 234 F CA 0.254 58.326 58.000 0.121 0.000 1.352 234 F CB 0.610 39.699 39.000 0.148 0.000 1.081 234 F HN -0.102 nan 8.300 nan 0.000 0.605 235 R N 2.027 122.723 120.500 0.327 0.000 2.335 235 R HA 0.384 4.724 4.340 -0.000 0.000 0.210 235 R C -0.335 175.885 176.300 -0.133 0.000 0.892 235 R CA 0.314 56.528 56.100 0.190 0.000 1.048 235 R CB 0.241 30.570 30.300 0.048 0.000 1.067 235 R HN 0.525 nan 8.270 nan 0.000 0.524 236 I N 0.714 121.155 120.570 -0.215 0.000 2.644 236 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 236 I C -1.126 174.702 176.117 -0.481 0.000 1.180 236 I CA -0.791 60.222 61.300 -0.479 0.000 1.040 236 I CB 3.131 40.937 38.000 -0.323 0.000 1.255 236 I HN -0.183 nan 8.210 nan 0.000 0.422 237 I N 7.101 127.310 120.570 -0.602 0.000 2.465 237 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 237 I C -0.909 174.806 176.117 -0.670 0.000 1.014 237 I CA -0.674 60.277 61.300 -0.581 0.000 1.093 237 I CB 1.556 39.323 38.000 -0.387 0.000 1.267 237 I HN 0.543 nan 8.210 nan 0.000 0.431 238 I N 3.310 123.395 120.570 -0.807 0.000 2.693 238 I HA 0.548 4.718 4.170 -0.000 0.000 0.303 238 I C -1.559 174.059 176.117 -0.832 0.000 1.025 238 I CA -0.516 60.348 61.300 -0.727 0.000 1.086 238 I CB 2.034 39.539 38.000 -0.824 0.000 1.268 238 I HN 0.474 nan 8.210 nan 0.000 0.440 239 F N 3.251 123.114 119.950 -0.145 0.000 2.622 239 F HA 0.413 4.940 4.527 -0.000 0.000 0.338 239 F C -2.008 173.829 175.800 0.061 0.000 1.334 239 F CA -1.360 56.610 58.000 -0.050 0.000 1.179 239 F CB 0.886 39.852 39.000 -0.057 0.000 1.471 239 F HN 0.323 nan 8.300 nan 0.000 0.576 240 P HA -0.210 nan 4.420 nan 0.000 0.218 240 P C 1.183 178.680 177.300 0.330 0.000 1.146 240 P CA 1.627 64.950 63.100 0.372 0.000 0.813 240 P CB 0.066 31.994 31.700 0.380 0.000 0.778 241 F N -1.718 118.329 119.950 0.162 0.000 2.678 241 F HA 0.385 4.912 4.527 0.000 0.000 0.305 241 F C 1.994 177.858 175.800 0.107 0.000 1.090 241 F CA -0.122 57.950 58.000 0.120 0.000 1.272 241 F CB -0.092 38.968 39.000 0.100 0.000 1.060 241 F HN -0.178 nan 8.300 nan 0.000 0.576 242 A N 0.364 123.292 122.820 0.180 0.000 1.971 242 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 242 A C 2.240 179.842 177.584 0.031 0.000 1.182 242 A CA 2.456 54.535 52.037 0.071 0.000 0.649 242 A CB -0.893 18.107 19.000 0.001 0.000 0.818 242 A HN 0.390 nan 8.150 nan 0.000 0.458 243 A N -1.880 120.954 122.820 0.024 0.000 2.055 243 A HA 0.458 4.778 4.320 -0.000 0.000 0.205 243 A C 1.986 179.588 177.584 0.031 0.000 1.235 243 A CA 0.475 52.547 52.037 0.059 0.000 0.822 243 A CB -0.191 18.876 19.000 0.111 0.000 0.903 243 A HN 0.355 nan 8.150 nan 0.000 0.473 244 L N -0.159 120.943 121.223 -0.202 0.000 2.005 244 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 244 L C 2.838 179.479 176.870 -0.381 0.000 1.072 244 L CA 1.302 55.820 54.840 -0.536 0.000 0.744 244 L CB -0.804 40.549 42.059 -1.176 0.000 0.895 244 L HN 0.465 nan 8.230 nan 0.000 0.433 245 G N 0.436 109.077 108.800 -0.265 0.000 2.587 245 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 245 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 245 G C -0.624 174.323 174.900 0.078 0.000 1.240 245 G CA 0.992 46.175 45.100 0.139 0.000 0.794 245 G HN 0.293 nan 8.290 nan 0.000 0.580 246 P HA -0.143 nan 4.420 nan 0.000 0.215 246 P C 2.282 179.604 177.300 0.036 0.000 1.163 246 P CA 2.312 65.441 63.100 0.049 0.000 0.894 246 P CB -0.275 31.452 31.700 0.045 0.000 0.791 247 A N -0.644 122.196 122.820 0.032 0.000 1.859 247 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 247 A C 2.365 179.962 177.584 0.020 0.000 1.198 247 A CA 2.652 54.715 52.037 0.043 0.000 0.629 247 A CB -1.814 17.247 19.000 0.102 0.000 0.830 247 A HN 0.051 nan 8.150 nan 0.000 0.446 248 V N -0.106 119.804 119.914 -0.008 0.000 2.287 248 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 248 V C 3.038 179.146 176.094 0.023 0.000 1.053 248 V CA 2.149 64.449 62.300 0.001 0.000 1.027 248 V CB -1.547 30.277 31.823 0.001 0.000 0.646 248 V HN 0.661 nan 8.190 nan 0.000 0.447 249 A N 0.198 123.039 122.820 0.036 0.000 1.858 249 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 249 A C 2.482 180.081 177.584 0.025 0.000 1.190 249 A CA 2.357 54.414 52.037 0.035 0.000 0.617 249 A CB -1.026 18.000 19.000 0.044 0.000 0.827 249 A HN 0.596 nan 8.150 nan 0.000 0.443 250 A N -0.176 122.659 122.820 0.025 0.000 1.873 250 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 250 A C 2.317 179.911 177.584 0.016 0.000 1.193 250 A CA 2.252 54.300 52.037 0.020 0.000 0.629 250 A CB -0.706 18.307 19.000 0.021 0.000 0.826 250 A HN 0.579 nan 8.150 nan 0.000 0.447 251 M N -1.401 118.210 119.600 0.018 0.000 2.086 251 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 251 M C 2.420 178.729 176.300 0.014 0.000 1.067 251 M CA 2.077 57.386 55.300 0.016 0.000 1.116 251 M CB -0.518 32.093 32.600 0.019 0.000 1.348 251 M HN 0.538 nan 8.290 nan 0.000 0.407 252 R N 0.969 121.478 120.500 0.015 0.000 2.094 252 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 252 R C 2.007 178.313 176.300 0.012 0.000 1.137 252 R CA 2.281 58.389 56.100 0.014 0.000 0.943 252 R CB -0.297 30.013 30.300 0.016 0.000 0.850 252 R HN 0.385 nan 8.270 nan 0.000 0.433 253 E N -0.536 119.671 120.200 0.012 0.000 2.118 253 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 253 E C 1.751 178.355 176.600 0.008 0.000 0.992 253 E CA 1.423 57.828 56.400 0.010 0.000 0.804 253 E CB -0.072 29.635 29.700 0.011 0.000 0.741 253 E HN 0.537 nan 8.360 nan 0.000 0.458 254 A N 0.248 123.073 122.820 0.008 0.000 1.897 254 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 254 A C 2.073 179.660 177.584 0.005 0.000 1.181 254 A CA 1.159 53.200 52.037 0.005 0.000 0.620 254 A CB -0.299 18.704 19.000 0.005 0.000 0.821 254 A HN 0.205 nan 8.150 nan 0.000 0.443 255 M N 0.133 119.737 119.600 0.007 0.000 2.080 255 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 255 M C 1.854 178.158 176.300 0.006 0.000 1.068 255 M CA 1.754 57.058 55.300 0.007 0.000 1.109 255 M CB -1.640 30.965 32.600 0.008 0.000 1.342 255 M HN 0.549 nan 8.290 nan 0.000 0.405 256 E N -0.406 119.798 120.200 0.006 0.000 2.150 256 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 256 E C 2.086 178.688 176.600 0.004 0.000 0.985 256 E CA 0.980 57.383 56.400 0.006 0.000 0.814 256 E CB -0.123 29.581 29.700 0.006 0.000 0.752 256 E HN 0.469 nan 8.360 nan 0.000 0.466 257 K N 0.908 121.310 120.400 0.004 0.000 2.062 257 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 257 K C 2.218 178.820 176.600 0.002 0.000 1.051 257 K CA 0.602 56.890 56.287 0.003 0.000 0.941 257 K CB -0.045 32.457 32.500 0.003 0.000 0.719 257 K HN 0.046 nan 8.250 nan 0.000 0.440 258 L N 2.025 123.249 121.223 0.002 0.000 2.042 258 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 258 L C 2.147 179.018 176.870 0.003 0.000 1.076 258 L CA 1.947 56.788 54.840 0.002 0.000 0.749 258 L CB -0.587 41.473 42.059 0.002 0.000 0.893 258 L HN 0.086 nan 8.230 nan 0.000 0.432 259 K N -0.425 119.977 120.400 0.003 0.000 2.057 259 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 259 K C 2.252 178.854 176.600 0.003 0.000 1.049 259 K CA 1.614 57.903 56.287 0.003 0.000 0.931 259 K CB -0.129 32.373 32.500 0.004 0.000 0.714 259 K HN 0.323 nan 8.250 nan 0.000 0.440 260 R N -0.126 120.376 120.500 0.003 0.000 2.073 260 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 260 R C 1.297 177.599 176.300 0.002 0.000 1.120 260 R CA 1.548 57.649 56.100 0.002 0.000 0.967 260 R CB -0.072 30.229 30.300 0.002 0.000 0.862 260 R HN 0.246 nan 8.270 nan 0.000 0.436 261 D N -1.479 118.922 120.400 0.002 0.000 2.327 261 D HA 0.091 4.731 4.640 -0.000 0.000 0.205 261 D C 1.116 177.416 176.300 0.001 0.000 0.989 261 D CA 0.962 54.963 54.000 0.001 0.000 0.873 261 D CB 0.521 41.321 40.800 0.001 0.000 0.955 261 D HN 0.374 nan 8.370 nan 0.000 0.515 262 G N 0.940 109.741 108.800 0.001 0.000 2.168 262 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 262 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 262 G C 0.177 175.078 174.900 0.001 0.000 0.977 262 G CA 0.626 45.727 45.100 0.001 0.000 0.659 262 G HN 0.374 nan 8.290 nan 0.000 0.533 263 I N -0.978 119.592 120.570 0.000 0.000 2.722 263 I HA 0.607 4.776 4.170 -0.000 0.000 0.292 263 I C -1.809 174.308 176.117 -0.002 0.000 1.267 263 I CA -2.277 59.022 61.300 -0.001 0.000 1.036 263 I CB 1.687 39.686 38.000 -0.002 0.000 1.281 263 I HN -0.130 nan 8.210 nan 0.000 0.423 264 P HA 0.018 nan 4.420 nan 0.000 0.216 264 P C 0.735 178.033 177.300 -0.004 0.000 1.153 264 P CA 1.905 65.003 63.100 -0.003 0.000 0.858 264 P CB -0.014 31.683 31.700 -0.006 0.000 0.789 265 G N -0.867 107.930 108.800 -0.005 0.000 2.295 265 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.287 265 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.287 265 G C -0.057 174.839 174.900 -0.007 0.000 1.055 265 G CA -0.180 44.917 45.100 -0.005 0.000 0.922 265 G HN 0.268 nan 8.290 nan 0.000 0.503 266 L N -0.453 120.764 121.223 -0.010 0.000 2.464 266 L HA 0.301 4.641 4.340 -0.000 0.000 0.264 266 L C 1.093 177.955 176.870 -0.014 0.000 1.199 266 L CA -0.457 54.375 54.840 -0.013 0.000 0.818 266 L CB 0.408 42.456 42.059 -0.018 0.000 1.102 266 L HN 0.378 nan 8.230 nan 0.000 0.473 267 D N 0.794 121.186 120.400 -0.014 0.000 2.400 267 D HA -0.053 4.587 4.640 -0.000 0.000 0.238 267 D C 0.974 177.262 176.300 -0.019 0.000 1.157 267 D CA 0.078 54.069 54.000 -0.014 0.000 0.889 267 D CB 0.829 41.621 40.800 -0.013 0.000 1.199 267 D HN 0.335 nan 8.370 nan 0.000 0.436 268 K N 1.410 121.800 120.400 -0.017 0.000 2.281 268 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 268 K C 1.358 177.942 176.600 -0.026 0.000 1.046 268 K CA 0.973 57.248 56.287 -0.020 0.000 0.938 268 K CB 0.092 32.583 32.500 -0.015 0.000 0.737 268 K HN 0.580 nan 8.250 nan 0.000 0.458 269 E N -0.086 120.098 120.200 -0.026 0.000 2.274 269 E HA -0.043 4.306 4.350 -0.000 0.000 0.194 269 E C 0.271 176.844 176.600 -0.045 0.000 0.996 269 E CA 0.376 56.757 56.400 -0.032 0.000 0.840 269 E CB 0.100 29.785 29.700 -0.026 0.000 0.772 269 E HN 0.218 nan 8.360 nan 0.000 0.491 270 M N 1.921 121.494 119.600 -0.044 0.000 3.011 270 M HA 0.050 4.530 4.480 -0.000 0.000 0.292 270 M C -0.325 175.930 176.300 -0.076 0.000 1.440 270 M CA 0.144 55.410 55.300 -0.057 0.000 1.552 270 M CB 0.174 32.748 32.600 -0.042 0.000 1.187 270 M HN -0.077 nan 8.290 nan 0.000 0.520 271 T N -1.501 112.989 114.554 -0.107 0.000 2.930 271 T HA 0.554 4.904 4.350 -0.000 0.000 0.290 271 T C -2.281 172.261 174.700 -0.262 0.000 1.052 271 T CA -1.883 60.130 62.100 -0.144 0.000 1.017 271 T CB 1.626 70.424 68.868 -0.117 0.000 1.137 271 T HN 0.066 nan 8.240 nan 0.000 0.511 272 P HA -0.156 nan 4.420 nan 0.000 0.213 272 P C 1.602 178.277 177.300 -1.043 0.000 1.176 272 P CA 1.302 63.890 63.100 -0.854 0.000 0.919 272 P CB -0.059 31.304 31.700 -0.562 0.000 0.791 273 Q N -1.283 118.249 119.800 -0.446 0.000 2.142 273 Q HA -0.251 4.089 4.340 -0.000 0.000 0.213 273 Q C 2.210 178.112 176.000 -0.163 0.000 1.004 273 Q CA 2.005 57.711 55.803 -0.162 0.000 0.883 273 Q CB -1.096 27.614 28.738 -0.046 0.000 0.939 273 Q HN 0.263 nan 8.270 nan 0.000 0.413 274 M N -0.443 119.041 119.600 -0.193 0.000 2.132 274 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 274 M C 1.926 178.151 176.300 -0.126 0.000 1.065 274 M CA 1.361 56.587 55.300 -0.123 0.000 1.122 274 M CB -0.235 32.303 32.600 -0.104 0.000 1.365 274 M HN 0.410 nan 8.290 nan 0.000 0.411 275 L N 0.634 121.712 121.223 -0.242 0.000 2.046 275 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 275 L C 1.913 178.797 176.870 0.023 0.000 1.077 275 L CA 1.987 56.729 54.840 -0.163 0.000 0.747 275 L CB -0.882 41.013 42.059 -0.274 0.000 0.896 275 L HN 0.319 nan 8.230 nan 0.000 0.432 276 F N -0.782 119.160 119.950 -0.014 0.000 2.146 276 F HA -0.150 4.377 4.527 0.000 0.000 0.298 276 F C 2.593 178.385 175.800 -0.014 0.000 1.096 276 F CA 0.546 58.538 58.000 -0.015 0.000 1.275 276 F CB -0.319 38.674 39.000 -0.012 0.000 1.008 276 F HN -0.014 nan 8.300 nan 0.000 0.480 277 R N 0.382 120.966 120.500 0.140 0.000 2.073 277 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 277 R C 2.162 178.489 176.300 0.045 0.000 1.134 277 R CA 1.433 57.575 56.100 0.070 0.000 0.952 277 R CB -0.874 29.447 30.300 0.035 0.000 0.850 277 R HN 0.141 nan 8.270 nan 0.000 0.433 278 V N 0.512 120.443 119.914 0.029 0.000 2.324 278 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 278 V C 1.661 177.770 176.094 0.026 0.000 1.060 278 V CA 1.393 63.702 62.300 0.016 0.000 1.042 278 V CB -0.291 31.531 31.823 -0.002 0.000 0.650 278 V HN 0.475 nan 8.190 nan 0.000 0.450 279 C N 1.074 120.405 119.300 0.052 0.000 2.319 279 C HA 0.563 5.023 4.460 -0.000 0.000 0.350 279 C C 1.709 176.723 174.990 0.041 0.000 1.326 279 C CA -0.067 58.978 59.018 0.045 0.000 1.737 279 C CB -1.432 26.349 27.740 0.069 0.000 1.988 279 C HN 0.856 nan 8.230 nan 0.000 0.582 280 G N 1.167 109.989 108.800 0.036 0.000 2.143 280 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 280 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 280 G C 0.770 175.684 174.900 0.022 0.000 0.991 280 G CA 0.460 45.573 45.100 0.022 0.000 0.689 280 G HN 0.493 nan 8.290 nan 0.000 0.522 281 L N 0.870 122.121 121.223 0.045 0.000 2.010 281 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 281 L C 2.317 179.198 176.870 0.017 0.000 1.077 281 L CA 3.276 58.137 54.840 0.036 0.000 0.773 281 L CB -0.515 41.597 42.059 0.089 0.000 0.892 281 L HN 0.325 nan 8.230 nan 0.000 0.436 282 D N -0.647 119.767 120.400 0.022 0.000 2.104 282 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 282 D C 2.097 178.400 176.300 0.004 0.000 0.994 282 D CA 1.491 55.498 54.000 0.013 0.000 0.830 282 D CB -0.226 40.582 40.800 0.014 0.000 0.959 282 D HN 0.501 nan 8.370 nan 0.000 0.452 283 E N 0.763 120.965 120.200 0.003 0.000 2.051 283 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 283 E C 2.212 178.807 176.600 -0.008 0.000 0.991 283 E CA 0.604 57.002 56.400 -0.002 0.000 0.799 283 E CB -0.660 29.039 29.700 -0.001 0.000 0.748 283 E HN 0.090 nan 8.360 nan 0.000 0.449 284 S N 0.919 116.612 115.700 -0.012 0.000 2.380 284 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 284 S C 1.994 176.581 174.600 -0.021 0.000 1.043 284 S CA 1.599 59.786 58.200 -0.021 0.000 1.038 284 S CB -0.236 62.945 63.200 -0.033 0.000 0.872 284 S HN 0.231 nan 8.310 nan 0.000 0.456 285 M N 0.247 119.837 119.600 -0.016 0.000 2.254 285 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 285 M C 2.118 178.412 176.300 -0.011 0.000 1.066 285 M CA 1.152 56.443 55.300 -0.014 0.000 1.123 285 M CB -0.160 32.435 32.600 -0.009 0.000 1.388 285 M HN 0.124 nan 8.290 nan 0.000 0.425 286 K N -0.181 120.214 120.400 -0.008 0.000 2.002 286 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 286 K C 1.805 178.400 176.600 -0.009 0.000 1.048 286 K CA 1.377 57.660 56.287 -0.007 0.000 0.930 286 K CB -0.320 32.177 32.500 -0.005 0.000 0.714 286 K HN 0.105 nan 8.250 nan 0.000 0.438 287 V N 1.626 121.533 119.914 -0.011 0.000 2.324 287 V HA -0.322 3.797 4.120 -0.000 0.000 0.250 287 V C 1.926 178.011 176.094 -0.013 0.000 1.060 287 V CA 2.340 64.633 62.300 -0.012 0.000 1.042 287 V CB -0.502 31.312 31.823 -0.015 0.000 0.650 287 V HN 0.439 nan 8.190 nan 0.000 0.450 288 D N -0.236 120.154 120.400 -0.016 0.000 2.097 288 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 288 D C 2.116 178.408 176.300 -0.013 0.000 0.989 288 D CA 1.440 55.431 54.000 -0.016 0.000 0.827 288 D CB -0.199 40.589 40.800 -0.020 0.000 0.966 288 D HN 0.386 nan 8.370 nan 0.000 0.456 289 A N -0.098 122.715 122.820 -0.011 0.000 1.933 289 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 289 A C 2.141 179.720 177.584 -0.008 0.000 1.175 289 A CA 1.496 53.528 52.037 -0.009 0.000 0.628 289 A CB -0.646 18.350 19.000 -0.007 0.000 0.814 289 A HN 0.363 nan 8.150 nan 0.000 0.444 290 Q N -0.656 119.140 119.800 -0.008 0.000 2.167 290 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 290 Q C 2.305 178.301 176.000 -0.007 0.000 0.970 290 Q CA 1.178 56.977 55.803 -0.007 0.000 0.855 290 Q CB -0.367 28.367 28.738 -0.006 0.000 0.911 290 Q HN 0.682 nan 8.270 nan 0.000 0.438 291 A N 0.613 123.428 122.820 -0.009 0.000 2.015 291 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 291 A C 1.669 179.248 177.584 -0.008 0.000 1.163 291 A CA 1.425 53.456 52.037 -0.009 0.000 0.646 291 A CB -0.204 18.790 19.000 -0.011 0.000 0.806 291 A HN 0.389 nan 8.150 nan 0.000 0.448 292 G N -1.438 107.357 108.800 -0.008 0.000 4.432 292 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 292 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 292 G C 0.122 175.018 174.900 -0.006 0.000 1.141 292 G CA 0.525 45.620 45.100 -0.008 0.000 0.895 292 G HN 0.964 nan 8.290 nan 0.000 0.548 293 G N 0.000 108.797 108.800 -0.006 0.000 5.446 293 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 293 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925