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 1cnm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.218 177.584 -0.610 0.000 1.274 1 A CA 0.000 51.697 52.037 -0.566 0.000 0.836 1 A CB 0.000 18.473 19.000 -0.878 0.000 0.831 2 A N 0.353 122.941 122.820 -0.386 0.000 2.422 2 A HA 0.775 5.094 4.320 -0.001 0.000 0.302 2 A C -0.805 176.681 177.584 -0.163 0.000 1.041 2 A CA -0.223 51.629 52.037 -0.310 0.000 0.708 2 A CB 1.555 20.429 19.000 -0.211 0.000 1.257 2 A HN 1.111 nan 8.150 nan 0.000 0.414 3 Q N 1.814 121.557 119.800 -0.095 0.000 2.394 3 Q HA 0.432 4.772 4.340 -0.001 0.000 0.259 3 Q C -0.693 175.274 176.000 -0.055 0.000 1.021 3 Q CA -0.229 55.580 55.803 0.011 0.000 0.805 3 Q CB 1.168 29.983 28.738 0.128 0.000 1.226 3 Q HN 0.701 nan 8.270 nan 0.000 0.476 4 T N 3.500 118.020 114.554 -0.057 0.000 2.907 4 T HA 0.125 4.474 4.350 -0.001 0.000 0.298 4 T C 0.017 174.703 174.700 -0.023 0.000 1.017 4 T CA 0.327 62.397 62.100 -0.051 0.000 1.118 4 T CB 0.019 68.864 68.868 -0.038 0.000 0.948 4 T HN 0.963 nan 8.240 nan 0.000 0.531 5 N N 1.032 119.726 118.700 -0.009 0.000 2.725 5 N HA -0.183 4.556 4.740 -0.001 0.000 0.251 5 N C -0.217 175.302 175.510 0.014 0.000 1.031 5 N CA 0.161 53.218 53.050 0.011 0.000 0.720 5 N CB -0.825 37.670 38.487 0.015 0.000 0.930 5 N HN 0.735 nan 8.380 nan 0.000 0.543 6 A N 0.245 123.073 122.820 0.012 0.000 2.313 6 A HA 0.521 4.841 4.320 -0.001 0.000 0.261 6 A C -1.794 175.804 177.584 0.023 0.000 1.090 6 A CA -0.928 51.111 52.037 0.003 0.000 0.807 6 A CB 0.244 19.254 19.000 0.017 0.000 1.055 6 A HN 0.053 nan 8.150 nan 0.000 0.492 7 P HA -0.072 nan 4.420 nan 0.000 0.266 7 P C 1.085 178.378 177.300 -0.011 0.000 1.195 7 P CA -0.152 62.965 63.100 0.029 0.000 0.768 7 P CB 0.273 31.972 31.700 -0.002 0.000 0.838 8 W N 3.464 124.761 121.300 -0.004 0.000 2.305 8 W HA -0.219 4.440 4.660 -0.001 0.000 0.308 8 W C 1.309 177.804 176.519 -0.039 0.000 1.226 8 W CA 1.716 59.043 57.345 -0.031 0.000 1.253 8 W CB -2.017 27.408 29.460 -0.057 0.000 1.146 8 W HN 0.421 nan 8.180 nan 0.000 0.507 9 G N 1.936 110.048 108.800 -1.147 0.000 2.442 9 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.219 9 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.219 9 G C 1.857 176.491 174.900 -0.444 0.000 1.141 9 G CA 1.499 45.934 45.100 -1.108 0.000 0.763 9 G HN 0.345 nan 8.290 nan 0.000 0.554 10 L N 0.391 121.403 121.223 -0.353 0.000 2.044 10 L HA 0.003 4.343 4.340 -0.001 0.000 0.205 10 L C 3.426 180.110 176.870 -0.311 0.000 1.075 10 L CA 0.999 55.502 54.840 -0.561 0.000 0.747 10 L CB -0.555 41.062 42.059 -0.736 0.000 0.903 10 L HN 0.307 nan 8.230 nan 0.000 0.435 11 A N 0.219 122.993 122.820 -0.076 0.000 1.902 11 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 11 A C 2.338 180.008 177.584 0.144 0.000 1.181 11 A CA 1.879 53.975 52.037 0.098 0.000 0.623 11 A CB -0.504 18.561 19.000 0.108 0.000 0.818 11 A HN 0.263 nan 8.150 nan 0.000 0.443 12 R N 0.168 120.731 120.500 0.104 0.000 2.083 12 R HA -0.023 4.317 4.340 -0.001 0.000 0.237 12 R C 1.767 178.151 176.300 0.139 0.000 1.137 12 R CA 1.777 57.960 56.100 0.138 0.000 0.951 12 R CB -0.743 29.666 30.300 0.182 0.000 0.851 12 R HN 0.554 nan 8.270 nan 0.000 0.434 13 I N 0.268 120.896 120.570 0.096 0.000 2.567 13 I HA -0.189 3.980 4.170 -0.001 0.000 0.257 13 I C 0.949 177.293 176.117 0.378 0.000 1.184 13 I CA 1.634 63.044 61.300 0.182 0.000 1.451 13 I CB -0.135 37.893 38.000 0.046 0.000 1.089 13 I HN 0.297 nan 8.210 nan 0.000 0.441 14 S N -2.073 113.876 115.700 0.415 0.000 2.601 14 S HA 0.217 4.687 4.470 -0.001 0.000 0.244 14 S C 0.309 175.246 174.600 0.561 0.000 1.001 14 S CA -0.587 57.928 58.200 0.524 0.000 0.984 14 S CB 0.405 63.927 63.200 0.535 0.000 0.842 14 S HN 0.164 nan 8.310 nan 0.000 0.474 15 S N -0.462 115.493 115.700 0.425 0.000 2.570 15 S HA 0.565 5.035 4.470 -0.001 0.000 0.286 15 S C 0.438 175.001 174.600 -0.062 0.000 1.099 15 S CA -0.305 58.037 58.200 0.237 0.000 0.913 15 S CB 1.862 65.180 63.200 0.197 0.000 1.085 15 S HN 0.160 nan 8.310 nan 0.000 0.480 16 T N 1.748 116.225 114.554 -0.129 0.000 3.057 16 T HA 0.256 4.605 4.350 -0.001 0.000 0.254 16 T C 0.377 174.997 174.700 -0.134 0.000 1.094 16 T CA 0.829 62.761 62.100 -0.280 0.000 1.088 16 T CB -0.240 68.520 68.868 -0.179 0.000 0.934 16 T HN 0.753 nan 8.240 nan 0.000 0.497 17 S N 1.706 117.380 115.700 -0.043 0.000 2.548 17 S HA 0.723 5.192 4.470 -0.001 0.000 0.286 17 S C -3.117 171.495 174.600 0.019 0.000 1.098 17 S CA -1.565 56.627 58.200 -0.013 0.000 0.930 17 S CB 2.384 65.586 63.200 0.004 0.000 1.070 17 S HN -0.019 nan 8.310 nan 0.000 0.480 18 P HA 0.397 nan 4.420 nan 0.000 0.275 18 P C 0.992 178.295 177.300 0.005 0.000 1.266 18 P CA 0.696 63.801 63.100 0.007 0.000 0.793 18 P CB 0.005 31.678 31.700 -0.044 0.000 1.074 19 G N -1.337 107.451 108.800 -0.020 0.000 2.179 19 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.260 19 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.260 19 G C 0.378 175.303 174.900 0.041 0.000 0.977 19 G CA 0.625 45.719 45.100 -0.011 0.000 0.641 19 G HN 0.946 nan 8.290 nan 0.000 0.533 20 T N -1.762 112.840 114.554 0.080 0.000 2.847 20 T HA 0.671 5.021 4.350 -0.001 0.000 0.279 20 T C 1.168 175.929 174.700 0.102 0.000 0.984 20 T CA 0.704 62.866 62.100 0.103 0.000 0.988 20 T CB 1.779 70.735 68.868 0.147 0.000 1.040 20 T HN 1.181 nan 8.240 nan 0.000 0.528 21 S N -1.398 114.351 115.700 0.083 0.000 2.847 21 S HA 0.276 4.745 4.470 -0.001 0.000 0.254 21 S C 0.159 174.773 174.600 0.023 0.000 1.039 21 S CA -0.616 57.623 58.200 0.065 0.000 1.113 21 S CB -0.015 63.217 63.200 0.054 0.000 1.092 21 S HN 0.753 nan 8.310 nan 0.000 0.620 22 T N 2.787 117.330 114.554 -0.018 0.000 2.824 22 T HA 0.448 4.798 4.350 -0.001 0.000 0.280 22 T C -1.599 173.000 174.700 -0.169 0.000 0.995 22 T CA -0.299 61.694 62.100 -0.178 0.000 1.009 22 T CB 1.005 69.612 68.868 -0.435 0.000 0.955 22 T HN 0.308 nan 8.240 nan 0.000 0.452 23 Y N 3.790 123.924 120.300 -0.277 0.000 2.353 23 Y HA 0.470 5.019 4.550 -0.001 0.000 0.340 23 Y C -1.547 174.238 175.900 -0.191 0.000 0.972 23 Y CA -2.205 55.801 58.100 -0.156 0.000 1.157 23 Y CB -0.019 38.386 38.460 -0.093 0.000 1.157 23 Y HN 0.554 nan 8.280 nan 0.000 0.495 24 Y N 7.667 127.908 120.300 -0.099 0.000 2.328 24 Y HA 0.461 5.011 4.550 -0.001 0.000 0.337 24 Y C -0.765 174.610 175.900 -0.874 0.000 1.008 24 Y CA -0.611 57.217 58.100 -0.453 0.000 1.129 24 Y CB 0.733 39.093 38.460 -0.167 0.000 1.185 24 Y HN 0.553 nan 8.280 nan 0.000 0.476 25 Y N -1.044 118.537 120.300 -1.199 0.000 2.625 25 Y HA 0.523 5.072 4.550 -0.001 0.000 0.338 25 Y C -1.423 174.100 175.900 -0.627 0.000 1.123 25 Y CA -2.290 55.217 58.100 -0.987 0.000 1.046 25 Y CB 0.897 38.788 38.460 -0.949 0.000 1.299 25 Y HN 0.497 nan 8.280 nan 0.000 0.464 26 D N 1.768 122.281 120.400 0.187 0.000 2.390 26 D HA 0.095 4.735 4.640 -0.001 0.000 0.249 26 D C 0.980 177.399 176.300 0.198 0.000 1.144 26 D CA -0.090 54.072 54.000 0.270 0.000 0.880 26 D CB 1.130 42.103 40.800 0.287 0.000 1.182 26 D HN 0.617 nan 8.370 nan 0.000 0.451 27 E N 2.120 122.328 120.200 0.015 0.000 2.267 27 E HA -0.239 4.110 4.350 -0.001 0.000 0.197 27 E C 1.756 178.432 176.600 0.125 0.000 0.998 27 E CA 0.975 57.393 56.400 0.030 0.000 0.830 27 E CB -0.677 29.003 29.700 -0.034 0.000 0.751 27 E HN 0.547 nan 8.360 nan 0.000 0.491 28 S N 1.872 117.634 115.700 0.104 0.000 2.387 28 S HA -0.056 4.413 4.470 -0.001 0.000 0.230 28 S C 1.657 176.333 174.600 0.127 0.000 1.035 28 S CA 1.210 59.452 58.200 0.069 0.000 1.014 28 S CB -0.636 62.562 63.200 -0.002 0.000 0.836 28 S HN 0.612 nan 8.310 nan 0.000 0.466 29 A N 0.701 123.679 122.820 0.263 0.000 2.704 29 A HA 0.115 4.435 4.320 -0.001 0.000 0.299 29 A C 1.601 179.309 177.584 0.207 0.000 1.507 29 A CA 1.068 53.300 52.037 0.324 0.000 0.776 29 A CB -2.309 16.833 19.000 0.236 0.000 1.027 29 A HN 2.346 nan 8.150 nan 0.000 0.475 30 G N -1.909 106.991 108.800 0.167 0.000 2.155 30 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.257 30 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.257 30 G C 0.068 174.992 174.900 0.040 0.000 0.983 30 G CA 1.201 46.358 45.100 0.097 0.000 0.676 30 G HN 2.203 nan 8.290 nan 0.000 0.528 31 Q N -1.069 118.750 119.800 0.032 0.000 2.373 31 Q HA 0.493 4.833 4.340 -0.001 0.000 0.255 31 Q C 1.356 177.357 176.000 0.002 0.000 0.980 31 Q CA 0.124 55.933 55.803 0.010 0.000 0.882 31 Q CB 1.367 30.113 28.738 0.012 0.000 1.249 31 Q HN 1.526 nan 8.270 nan 0.000 0.438 32 G N 1.341 110.139 108.800 -0.003 0.000 2.258 32 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.233 32 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.233 32 G C 0.216 175.122 174.900 0.009 0.000 1.006 32 G CA 0.151 45.252 45.100 0.002 0.000 0.620 32 G HN 1.127 nan 8.290 nan 0.000 0.511 33 S N -0.859 114.846 115.700 0.007 0.000 2.687 33 S HA 0.761 5.230 4.470 -0.001 0.000 0.283 33 S C -0.048 174.556 174.600 0.006 0.000 1.170 33 S CA -0.108 58.105 58.200 0.022 0.000 1.008 33 S CB 2.445 65.662 63.200 0.028 0.000 1.026 33 S HN 0.991 nan 8.310 nan 0.000 0.541 34 c N 1.344 119.972 118.600 0.047 0.000 2.547 34 c HA 0.767 5.337 4.570 -0.001 0.000 0.313 34 c C -0.598 173.533 174.090 0.067 0.000 1.191 34 c CA -0.635 55.703 56.329 0.015 0.000 1.474 34 c CB 1.083 43.699 42.510 0.176 0.000 2.081 34 c HN 0.764 nan 8.230 nan 0.000 0.476 35 V N 2.917 122.810 119.914 -0.036 0.000 2.444 35 V HA 0.355 4.474 4.120 -0.001 0.000 0.294 35 V C -1.168 174.960 176.094 0.057 0.000 1.022 35 V CA -0.554 61.781 62.300 0.058 0.000 0.850 35 V CB 0.974 32.803 31.823 0.010 0.000 0.992 35 V HN 0.776 nan 8.190 nan 0.000 0.426 36 Y N 3.267 123.650 120.300 0.139 0.000 2.350 36 Y HA 0.482 5.032 4.550 -0.001 0.000 0.340 36 Y C 0.309 176.270 175.900 0.102 0.000 1.006 36 Y CA -0.525 57.681 58.100 0.175 0.000 1.166 36 Y CB 1.627 40.199 38.460 0.186 0.000 1.168 36 Y HN 0.395 nan 8.280 nan 0.000 0.502 37 V N 6.353 126.385 119.914 0.196 0.000 2.328 37 V HA 0.282 4.401 4.120 -0.001 0.000 0.278 37 V C -0.008 176.178 176.094 0.153 0.000 1.021 37 V CA -0.738 61.636 62.300 0.122 0.000 0.838 37 V CB 0.535 32.378 31.823 0.034 0.000 0.999 37 V HN 0.572 nan 8.190 nan 0.000 0.447 38 I N 5.083 125.747 120.570 0.157 0.000 2.282 38 I HA 0.450 4.619 4.170 -0.001 0.000 0.290 38 I C 0.272 176.470 176.117 0.135 0.000 1.090 38 I CA 0.414 61.808 61.300 0.155 0.000 1.231 38 I CB 0.320 38.408 38.000 0.147 0.000 1.434 38 I HN 0.662 nan 8.210 nan 0.000 0.487 39 D N 2.336 122.815 120.400 0.132 0.000 4.604 39 D HA 0.099 4.739 4.640 -0.001 0.000 0.312 39 D C 0.976 177.342 176.300 0.110 0.000 1.721 39 D CA 0.159 54.242 54.000 0.137 0.000 0.977 39 D CB 1.064 41.954 40.800 0.150 0.000 1.490 39 D HN 0.345 nan 8.370 nan 0.000 0.681 40 T N -0.946 113.660 114.554 0.086 0.000 3.129 40 T HA 0.503 4.852 4.350 -0.001 0.000 0.251 40 T C 0.978 175.684 174.700 0.011 0.000 1.117 40 T CA 0.958 63.073 62.100 0.025 0.000 1.034 40 T CB 0.294 69.156 68.868 -0.010 0.000 0.968 40 T HN 0.779 nan 8.240 nan 0.000 0.526 41 G N 0.680 109.496 108.800 0.026 0.000 2.434 41 G HA2 0.160 4.119 3.960 -0.001 0.000 0.671 41 G HA3 0.160 4.119 3.960 -0.001 0.000 0.671 41 G C -1.422 173.460 174.900 -0.029 0.000 1.280 41 G CA -0.700 44.403 45.100 0.005 0.000 0.975 41 G HN 0.518 nan 8.290 nan 0.000 0.510 42 I N -0.090 120.448 120.570 -0.053 0.000 2.619 42 I HA 0.378 4.548 4.170 -0.001 0.000 0.292 42 I C 0.035 176.120 176.117 -0.053 0.000 1.100 42 I CA -0.641 60.603 61.300 -0.093 0.000 1.043 42 I CB 2.390 40.255 38.000 -0.226 0.000 1.239 42 I HN 0.689 nan 8.210 nan 0.000 0.420 43 E N 4.741 124.964 120.200 0.038 0.000 1.856 43 E HA 0.293 4.642 4.350 -0.001 0.000 0.263 43 E C 0.924 177.631 176.600 0.178 0.000 1.137 43 E CA -0.101 56.364 56.400 0.107 0.000 1.007 43 E CB 0.832 30.626 29.700 0.156 0.000 1.117 43 E HN 0.791 nan 8.360 nan 0.000 0.438 44 A N 2.956 125.794 122.820 0.029 0.000 2.024 44 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 44 A C 2.134 179.811 177.584 0.156 0.000 1.164 44 A CA 1.801 53.834 52.037 -0.007 0.000 0.643 44 A CB -0.412 18.549 19.000 -0.065 0.000 0.806 44 A HN 0.636 nan 8.150 nan 0.000 0.451 45 S N -1.277 114.517 115.700 0.157 0.000 2.522 45 S HA -0.064 4.406 4.470 -0.001 0.000 0.227 45 S C 0.701 175.411 174.600 0.184 0.000 0.986 45 S CA 0.207 58.488 58.200 0.136 0.000 0.929 45 S CB -0.735 62.508 63.200 0.071 0.000 0.769 45 S HN 0.695 nan 8.310 nan 0.000 0.529 46 H N 3.560 122.750 119.070 0.199 0.000 3.070 46 H HA 0.149 4.705 4.556 -0.001 0.000 0.313 46 H C -1.524 173.830 175.328 0.043 0.000 0.997 46 H CA -1.138 54.971 56.048 0.101 0.000 1.438 46 H CB 0.886 30.672 29.762 0.040 0.000 1.455 46 H HN 0.099 nan 8.280 nan 0.000 0.575 47 P HA -0.195 nan 4.420 nan 0.000 0.220 47 P C 0.938 178.302 177.300 0.107 0.000 1.144 47 P CA 1.058 64.216 63.100 0.097 0.000 0.800 47 P CB 0.340 32.045 31.700 0.010 0.000 0.772 48 E N -1.473 118.816 120.200 0.148 0.000 2.338 48 E HA -0.082 4.268 4.350 -0.001 0.000 0.197 48 E C 1.435 177.864 176.600 -0.285 0.000 1.007 48 E CA 0.804 57.092 56.400 -0.188 0.000 0.849 48 E CB -0.427 29.008 29.700 -0.442 0.000 0.774 48 E HN 0.353 nan 8.360 nan 0.000 0.506 49 F N 0.656 120.623 119.950 0.028 0.000 2.664 49 F HA 0.078 4.605 4.527 -0.001 0.000 0.296 49 F C 0.893 176.681 175.800 -0.020 0.000 1.125 49 F CA 0.220 58.207 58.000 -0.022 0.000 1.444 49 F CB -0.069 38.919 39.000 -0.020 0.000 1.114 49 F HN -0.068 nan 8.300 nan 0.000 0.576 50 E N -0.442 119.848 120.200 0.151 0.000 2.539 50 E HA -0.272 4.078 4.350 -0.001 0.000 0.253 50 E C 1.431 178.075 176.600 0.073 0.000 1.145 50 E CA 0.311 56.761 56.400 0.083 0.000 0.738 50 E CB -1.798 27.929 29.700 0.045 0.000 1.308 50 E HN 0.588 nan 8.360 nan 0.000 0.409 51 G N -0.201 108.656 108.800 0.094 0.000 2.159 51 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.256 51 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.256 51 G C 0.662 175.566 174.900 0.007 0.000 0.977 51 G CA 0.538 45.666 45.100 0.047 0.000 0.652 51 G HN 0.374 nan 8.290 nan 0.000 0.531 52 R N 0.096 120.600 120.500 0.006 0.000 2.317 52 R HA 0.508 4.847 4.340 -0.001 0.000 0.208 52 R C 1.158 177.347 176.300 -0.185 0.000 0.914 52 R CA 0.736 56.792 56.100 -0.074 0.000 1.060 52 R CB 0.437 30.711 30.300 -0.044 0.000 1.015 52 R HN 0.559 nan 8.270 nan 0.000 0.498 53 A N 1.766 124.468 122.820 -0.197 0.000 2.337 53 A HA 0.442 4.761 4.320 -0.001 0.000 0.329 53 A C -0.702 176.749 177.584 -0.223 0.000 1.146 53 A CA -0.593 51.227 52.037 -0.362 0.000 0.800 53 A CB 1.012 19.568 19.000 -0.740 0.000 1.220 53 A HN 0.202 nan 8.150 nan 0.000 0.472 54 Q N 1.808 121.503 119.800 -0.176 0.000 2.353 54 Q HA 0.597 4.937 4.340 -0.001 0.000 0.275 54 Q C -1.465 174.548 176.000 0.020 0.000 1.029 54 Q CA -0.980 54.802 55.803 -0.035 0.000 0.848 54 Q CB 1.259 30.027 28.738 0.051 0.000 1.390 54 Q HN 0.509 nan 8.270 nan 0.000 0.401 55 M N 2.590 122.193 119.600 0.006 0.000 2.217 55 M HA 0.182 4.661 4.480 -0.001 0.000 0.354 55 M C -0.010 176.309 176.300 0.031 0.000 1.225 55 M CA -0.122 55.183 55.300 0.008 0.000 1.137 55 M CB 1.444 34.035 32.600 -0.015 0.000 1.576 55 M HN 0.820 nan 8.290 nan 0.000 0.461 56 V N 2.350 122.282 119.914 0.029 0.000 3.562 56 V HA 0.171 4.291 4.120 -0.001 0.000 0.270 56 V C -0.252 175.785 176.094 -0.095 0.000 1.418 56 V CA 0.526 62.841 62.300 0.025 0.000 1.033 56 V CB 0.655 32.529 31.823 0.086 0.000 0.820 56 V HN 0.886 nan 8.190 nan 0.000 0.441 57 K N 0.242 120.518 120.400 -0.208 0.000 2.589 57 K HA 0.518 4.837 4.320 -0.001 0.000 0.265 57 K C -1.139 175.239 176.600 -0.370 0.000 0.935 57 K CA 0.013 56.015 56.287 -0.475 0.000 0.850 57 K CB 1.810 33.679 32.500 -1.051 0.000 1.372 57 K HN 0.119 nan 8.250 nan 0.000 0.420 58 T N 1.994 116.284 114.554 -0.441 0.000 2.906 58 T HA 0.412 4.761 4.350 -0.001 0.000 0.295 58 T C -0.347 174.006 174.700 -0.579 0.000 1.061 58 T CA -0.452 61.482 62.100 -0.278 0.000 1.000 58 T CB 0.982 69.783 68.868 -0.112 0.000 1.103 58 T HN 0.486 nan 8.240 nan 0.000 0.486 59 Y N -0.866 119.314 120.300 -0.199 0.000 2.531 59 Y HA 0.410 4.959 4.550 -0.001 0.000 0.249 59 Y C -0.199 175.194 175.900 -0.845 0.000 1.168 59 Y CA -0.605 57.211 58.100 -0.473 0.000 1.226 59 Y CB 0.277 38.440 38.460 -0.495 0.000 1.177 59 Y HN 0.601 nan 8.280 nan 0.000 0.527 60 Y N -3.174 117.066 120.300 -0.099 0.000 2.772 60 Y HA 0.218 4.768 4.550 -0.001 0.000 0.324 60 Y C 0.767 176.516 175.900 -0.252 0.000 1.169 60 Y CA -1.649 56.323 58.100 -0.213 0.000 1.198 60 Y CB 0.024 38.468 38.460 -0.027 0.000 1.402 60 Y HN -0.145 nan 8.280 nan 0.000 0.577 61 Y N -0.687 119.708 120.300 0.158 0.000 2.256 61 Y HA -0.073 4.477 4.550 -0.001 0.000 0.288 61 Y C 1.346 177.271 175.900 0.041 0.000 1.155 61 Y CA 1.294 59.435 58.100 0.068 0.000 1.203 61 Y CB -0.186 38.313 38.460 0.064 0.000 0.980 61 Y HN 0.293 nan 8.280 nan 0.000 0.530 62 S N -1.214 114.609 115.700 0.205 0.000 2.627 62 S HA 0.403 4.873 4.470 -0.001 0.000 0.283 62 S C 0.595 175.241 174.600 0.077 0.000 1.127 62 S CA -0.276 57.989 58.200 0.108 0.000 0.863 62 S CB 1.266 64.523 63.200 0.095 0.000 1.121 62 S HN 0.129 nan 8.310 nan 0.000 0.479 63 S N 1.513 117.232 115.700 0.032 0.000 2.540 63 S HA 0.198 4.667 4.470 -0.001 0.000 0.218 63 S C 0.708 175.316 174.600 0.014 0.000 0.977 63 S CA -0.530 57.678 58.200 0.014 0.000 0.918 63 S CB -0.202 62.986 63.200 -0.020 0.000 0.806 63 S HN 0.759 nan 8.310 nan 0.000 0.496 64 R N 2.083 122.594 120.500 0.018 0.000 2.582 64 R HA 0.272 4.611 4.340 -0.001 0.000 0.271 64 R C -1.102 175.193 176.300 -0.009 0.000 1.078 64 R CA -0.163 55.939 56.100 0.003 0.000 1.127 64 R CB -0.181 30.122 30.300 0.005 0.000 1.038 64 R HN 0.065 nan 8.270 nan 0.000 0.500 65 D N 1.628 122.010 120.400 -0.030 0.000 2.374 65 D HA 0.207 4.847 4.640 -0.001 0.000 0.240 65 D C 0.594 176.845 176.300 -0.081 0.000 1.229 65 D CA 0.049 54.011 54.000 -0.064 0.000 0.895 65 D CB 0.480 41.226 40.800 -0.090 0.000 1.046 65 D HN 0.722 nan 8.370 nan 0.000 0.498 66 G N 3.564 112.322 108.800 -0.070 0.000 3.189 66 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.225 66 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.225 66 G C 1.090 175.945 174.900 -0.075 0.000 1.159 66 G CA -0.279 44.785 45.100 -0.060 0.000 0.763 66 G HN 0.493 nan 8.290 nan 0.000 0.549 67 N N 0.080 118.709 118.700 -0.119 0.000 2.607 67 N HA 0.150 4.890 4.740 -0.001 0.000 0.207 67 N C 1.743 177.074 175.510 -0.297 0.000 1.040 67 N CA 1.573 54.554 53.050 -0.114 0.000 0.947 67 N CB 0.544 38.981 38.487 -0.083 0.000 1.293 67 N HN 0.288 nan 8.380 nan 0.000 0.446 68 G N 0.408 108.881 108.800 -0.545 0.000 2.352 68 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.204 68 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.204 68 G C 0.925 175.255 174.900 -0.950 0.000 1.004 68 G CA 0.457 44.757 45.100 -1.333 0.000 0.648 68 G HN 0.551 nan 8.290 nan 0.000 0.491 69 H N 1.308 120.103 119.070 -0.458 0.000 2.289 69 H HA -0.118 4.437 4.556 -0.001 0.000 0.296 69 H C 2.739 178.043 175.328 -0.040 0.000 1.091 69 H CA 2.879 58.863 56.048 -0.106 0.000 1.274 69 H CB -0.593 29.156 29.762 -0.021 0.000 1.364 69 H HN 0.450 nan 8.280 nan 0.000 0.490 70 G N -0.678 108.129 108.800 0.011 0.000 2.418 70 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 70 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 70 G C 1.795 176.667 174.900 -0.046 0.000 1.158 70 G CA 1.256 46.350 45.100 -0.010 0.000 0.771 70 G HN 0.423 nan 8.290 nan 0.000 0.545 71 T N -0.311 114.196 114.554 -0.079 0.000 2.788 71 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 71 T C 2.002 176.725 174.700 0.038 0.000 1.044 71 T CA 1.187 63.288 62.100 0.002 0.000 1.139 71 T CB -0.354 68.481 68.868 -0.054 0.000 0.867 71 T HN 0.386 nan 8.240 nan 0.000 0.454 72 H N 0.347 119.367 119.070 -0.083 0.000 2.293 72 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 72 H C 2.426 177.716 175.328 -0.065 0.000 1.082 72 H CA 1.736 57.782 56.048 -0.004 0.000 1.308 72 H CB -0.486 29.358 29.762 0.135 0.000 1.375 72 H HN 0.347 nan 8.280 nan 0.000 0.495 73 C N 0.940 120.242 119.300 0.003 0.000 2.413 73 C HA -0.101 4.359 4.460 -0.001 0.000 0.276 73 C C 3.228 178.191 174.990 -0.045 0.000 1.236 73 C CA 1.006 59.995 59.018 -0.049 0.000 1.735 73 C CB -1.279 26.401 27.740 -0.100 0.000 2.031 73 C HN 0.692 nan 8.230 nan 0.000 0.474 74 A N 0.865 123.678 122.820 -0.010 0.000 1.940 74 A HA 0.031 4.351 4.320 -0.001 0.000 0.219 74 A C 2.412 180.070 177.584 0.124 0.000 1.176 74 A CA 2.134 54.181 52.037 0.016 0.000 0.631 74 A CB -1.254 17.703 19.000 -0.070 0.000 0.814 74 A HN 0.568 nan 8.150 nan 0.000 0.446 75 G N -1.147 107.719 108.800 0.109 0.000 2.440 75 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.218 75 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.218 75 G C 1.545 176.382 174.900 -0.106 0.000 1.154 75 G CA 1.641 46.728 45.100 -0.022 0.000 0.767 75 G HN 0.439 nan 8.290 nan 0.000 0.552 76 T N 0.685 115.123 114.554 -0.193 0.000 2.867 76 T HA -0.058 4.292 4.350 -0.001 0.000 0.268 76 T C 2.550 177.089 174.700 -0.268 0.000 1.057 76 T CA 1.072 62.988 62.100 -0.306 0.000 1.136 76 T CB -0.095 68.538 68.868 -0.393 0.000 0.874 76 T HN 0.091 nan 8.240 nan 0.000 0.466 77 V N 0.599 120.424 119.914 -0.149 0.000 2.244 77 V HA 0.103 4.223 4.120 -0.001 0.000 0.244 77 V C 2.108 178.153 176.094 -0.082 0.000 1.042 77 V CA 1.847 64.086 62.300 -0.102 0.000 1.006 77 V CB -0.594 31.198 31.823 -0.052 0.000 0.641 77 V HN 0.578 nan 8.190 nan 0.000 0.446 78 G N -0.113 108.669 108.800 -0.030 0.000 5.253 78 G HA2 0.284 4.244 3.960 -0.001 0.000 0.238 78 G HA3 0.284 4.244 3.960 -0.001 0.000 0.238 78 G C 0.088 175.010 174.900 0.036 0.000 0.867 78 G CA 0.503 45.593 45.100 -0.015 0.000 0.717 78 G HN 0.517 nan 8.290 nan 0.000 0.405 79 S N -0.674 115.027 115.700 0.001 0.000 2.614 79 S HA 0.344 4.814 4.470 -0.001 0.000 0.265 79 S C 1.490 175.999 174.600 -0.152 0.000 1.303 79 S CA -0.319 57.816 58.200 -0.108 0.000 1.000 79 S CB 2.242 65.269 63.200 -0.289 0.000 0.935 79 S HN 0.371 nan 8.310 nan 0.000 0.551 80 R N 0.514 120.908 120.500 -0.176 0.000 2.080 80 R HA -0.113 4.226 4.340 -0.001 0.000 0.236 80 R C 1.790 177.930 176.300 -0.267 0.000 1.137 80 R CA 2.227 58.223 56.100 -0.174 0.000 0.943 80 R CB -1.068 29.149 30.300 -0.139 0.000 0.846 80 R HN 0.829 nan 8.270 nan 0.000 0.431 81 T N -0.769 113.515 114.554 -0.450 0.000 3.009 81 T HA 0.001 4.350 4.350 -0.001 0.000 0.258 81 T C 0.575 174.798 174.700 -0.796 0.000 1.063 81 T CA 0.856 62.539 62.100 -0.695 0.000 1.139 81 T CB 0.008 68.203 68.868 -1.122 0.000 0.890 81 T HN 0.319 nan 8.240 nan 0.000 0.471 82 Y N 1.051 121.226 120.300 -0.207 0.000 2.507 82 Y HA 0.530 5.079 4.550 -0.001 0.000 0.254 82 Y C 1.344 177.066 175.900 -0.297 0.000 1.171 82 Y CA -1.366 56.585 58.100 -0.248 0.000 1.238 82 Y CB 0.069 38.362 38.460 -0.277 0.000 1.148 82 Y HN 0.106 nan 8.280 nan 0.000 0.525 83 G N -0.425 108.256 108.800 -0.198 0.000 2.389 83 G HA2 0.414 4.374 3.960 -0.001 0.000 0.317 83 G HA3 0.414 4.374 3.960 -0.001 0.000 0.317 83 G C 0.561 175.307 174.900 -0.257 0.000 1.137 83 G CA -0.369 44.604 45.100 -0.212 0.000 0.870 83 G HN 0.024 nan 8.290 nan 0.000 0.496 84 V N 1.574 121.329 119.914 -0.265 0.000 2.283 84 V HA 0.078 4.197 4.120 -0.001 0.000 0.243 84 V C 1.935 177.950 176.094 -0.131 0.000 1.039 84 V CA 2.039 64.196 62.300 -0.239 0.000 1.016 84 V CB -0.378 31.324 31.823 -0.203 0.000 0.650 84 V HN 0.818 nan 8.190 nan 0.000 0.449 85 A N -0.378 122.394 122.820 -0.081 0.000 2.654 85 A HA 0.389 4.708 4.320 -0.001 0.000 0.345 85 A C 0.972 178.535 177.584 -0.036 0.000 1.368 85 A CA -0.440 51.597 52.037 -0.000 0.000 0.895 85 A CB 0.160 19.200 19.000 0.067 0.000 1.143 85 A HN 0.389 nan 8.150 nan 0.000 0.490 86 K N 0.604 120.954 120.400 -0.084 0.000 2.360 86 K HA -0.093 4.227 4.320 -0.001 0.000 0.201 86 K C 0.736 177.324 176.600 -0.020 0.000 1.046 86 K CA 1.237 57.476 56.287 -0.080 0.000 0.945 86 K CB 0.067 32.484 32.500 -0.138 0.000 0.750 86 K HN 0.578 nan 8.250 nan 0.000 0.464 87 K N 0.014 120.419 120.400 0.008 0.000 2.438 87 K HA 0.081 4.400 4.320 -0.001 0.000 0.205 87 K C 0.128 176.722 176.600 -0.011 0.000 1.033 87 K CA -0.125 56.167 56.287 0.009 0.000 1.089 87 K CB 1.262 33.781 32.500 0.032 0.000 0.857 87 K HN -0.080 nan 8.250 nan 0.000 0.522 88 T N 0.815 115.356 114.554 -0.021 0.000 2.813 88 T HA 0.037 4.387 4.350 -0.001 0.000 0.297 88 T C -0.387 174.238 174.700 -0.124 0.000 1.036 88 T CA -0.226 61.841 62.100 -0.054 0.000 1.044 88 T CB 0.853 69.697 68.868 -0.041 0.000 0.993 88 T HN 0.054 nan 8.240 nan 0.000 0.535 89 Q N 2.451 122.128 119.800 -0.204 0.000 2.278 89 Q HA 0.537 4.877 4.340 -0.001 0.000 0.257 89 Q C -1.524 174.136 176.000 -0.568 0.000 0.928 89 Q CA -0.196 55.371 55.803 -0.394 0.000 0.932 89 Q CB 0.562 29.037 28.738 -0.439 0.000 1.221 89 Q HN 0.571 nan 8.270 nan 0.000 0.434 90 L N 4.457 125.319 121.223 -0.602 0.000 2.322 90 L HA 0.595 4.935 4.340 -0.001 0.000 0.281 90 L C -0.992 175.477 176.870 -0.667 0.000 1.014 90 L CA -0.628 53.884 54.840 -0.547 0.000 0.815 90 L CB 0.983 42.800 42.059 -0.405 0.000 1.247 90 L HN 0.598 nan 8.230 nan 0.000 0.421 91 F N 0.664 120.427 119.950 -0.311 0.000 2.518 91 F HA 0.618 5.144 4.527 -0.001 0.000 0.323 91 F C 0.689 176.389 175.800 -0.168 0.000 1.129 91 F CA -1.002 56.807 58.000 -0.319 0.000 0.920 91 F CB 2.020 40.629 39.000 -0.651 0.000 1.160 91 F HN 0.386 nan 8.300 nan 0.000 0.440 92 G N 1.917 110.768 108.800 0.086 0.000 2.332 92 G HA2 0.556 4.515 3.960 -0.001 0.000 0.310 92 G HA3 0.556 4.515 3.960 -0.001 0.000 0.310 92 G C -1.460 173.507 174.900 0.113 0.000 1.123 92 G CA -0.598 44.542 45.100 0.067 0.000 0.873 92 G HN 0.446 nan 8.290 nan 0.000 0.460 93 V N 2.728 122.731 119.914 0.149 0.000 2.326 93 V HA 0.301 4.420 4.120 -0.001 0.000 0.281 93 V C 0.257 176.435 176.094 0.139 0.000 1.015 93 V CA -0.964 61.419 62.300 0.139 0.000 0.823 93 V CB 1.300 33.268 31.823 0.242 0.000 1.009 93 V HN 0.793 nan 8.190 nan 0.000 0.436 94 K N 4.112 124.580 120.400 0.113 0.000 2.250 94 K HA 0.327 4.646 4.320 -0.001 0.000 0.285 94 K C 0.650 177.463 176.600 0.356 0.000 1.097 94 K CA -0.230 56.167 56.287 0.184 0.000 0.913 94 K CB 0.962 33.550 32.500 0.147 0.000 1.179 94 K HN 0.631 nan 8.250 nan 0.000 0.462 95 V N 2.263 122.359 119.914 0.303 0.000 3.661 95 V HA 0.275 4.395 4.120 -0.001 0.000 0.271 95 V C 0.224 176.516 176.094 0.329 0.000 1.315 95 V CA -0.230 62.245 62.300 0.291 0.000 1.072 95 V CB -0.342 31.535 31.823 0.091 0.000 0.830 95 V HN 0.458 nan 8.190 nan 0.000 0.443 96 L N 2.235 123.582 121.223 0.207 0.000 2.334 96 L HA 0.607 4.946 4.340 -0.001 0.000 0.273 96 L C -0.005 176.731 176.870 -0.223 0.000 1.013 96 L CA -0.829 54.034 54.840 0.038 0.000 0.816 96 L CB 1.635 43.691 42.059 -0.005 0.000 1.278 96 L HN 0.288 nan 8.230 nan 0.000 0.431 97 D N -0.626 119.504 120.400 -0.450 0.000 2.440 97 D HA 0.006 4.646 4.640 -0.001 0.000 0.269 97 D C 0.242 176.358 176.300 -0.306 0.000 1.249 97 D CA -0.400 53.187 54.000 -0.688 0.000 1.055 97 D CB 0.521 40.883 40.800 -0.730 0.000 1.104 97 D HN 0.369 nan 8.370 nan 0.000 0.561 98 D N -1.340 118.919 120.400 -0.234 0.000 2.378 98 D HA -0.041 4.598 4.640 -0.001 0.000 0.227 98 D C 0.460 176.706 176.300 -0.091 0.000 1.012 98 D CA 0.352 54.276 54.000 -0.126 0.000 0.905 98 D CB -0.140 40.608 40.800 -0.086 0.000 0.895 98 D HN 0.291 nan 8.370 nan 0.000 0.532 99 N N -0.298 118.340 118.700 -0.103 0.000 2.236 99 N HA 0.080 4.819 4.740 -0.001 0.000 0.196 99 N C 1.206 176.665 175.510 -0.084 0.000 1.114 99 N CA 0.541 53.548 53.050 -0.071 0.000 0.859 99 N CB 1.243 39.693 38.487 -0.062 0.000 0.982 99 N HN 0.150 nan 8.380 nan 0.000 0.493 100 G N 1.107 109.839 108.800 -0.113 0.000 2.137 100 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.237 100 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.237 100 G C -0.025 174.801 174.900 -0.123 0.000 1.002 100 G CA 0.598 45.616 45.100 -0.137 0.000 0.702 100 G HN 0.494 nan 8.290 nan 0.000 0.515 101 S N -1.146 114.492 115.700 -0.105 0.000 2.600 101 S HA 0.983 5.452 4.470 -0.001 0.000 0.300 101 S C 0.086 174.664 174.600 -0.038 0.000 1.087 101 S CA 0.093 58.250 58.200 -0.072 0.000 0.965 101 S CB 3.027 66.190 63.200 -0.063 0.000 1.089 101 S HN 1.905 nan 8.310 nan 0.000 0.496 102 G N 0.398 109.200 108.800 0.003 0.000 2.623 102 G HA2 0.548 4.508 3.960 -0.001 0.000 0.290 102 G HA3 0.548 4.508 3.960 -0.001 0.000 0.290 102 G C -1.775 173.142 174.900 0.028 0.000 1.437 102 G CA -0.887 44.265 45.100 0.088 0.000 0.798 102 G HN 0.974 nan 8.290 nan 0.000 0.488 103 Q N -0.394 119.430 119.800 0.041 0.000 2.215 103 Q HA 0.380 4.720 4.340 -0.001 0.000 0.256 103 Q C -0.054 175.990 176.000 0.074 0.000 0.972 103 Q CA -0.858 54.938 55.803 -0.011 0.000 0.889 103 Q CB 1.281 30.012 28.738 -0.011 0.000 1.281 103 Q HN 0.455 nan 8.270 nan 0.000 0.456 104 Y N 1.363 121.636 120.300 -0.044 0.000 2.151 104 Y HA -0.277 4.273 4.550 -0.001 0.000 0.284 104 Y C 2.874 178.723 175.900 -0.085 0.000 1.166 104 Y CA 1.940 60.004 58.100 -0.060 0.000 1.163 104 Y CB -0.712 37.715 38.460 -0.054 0.000 0.974 104 Y HN 0.883 nan 8.280 nan 0.000 0.511 105 S N -1.439 114.312 115.700 0.084 0.000 2.368 105 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 105 S C 2.201 176.735 174.600 -0.110 0.000 1.030 105 S CA 1.849 60.038 58.200 -0.020 0.000 0.999 105 S CB -1.101 62.086 63.200 -0.022 0.000 0.844 105 S HN 0.559 nan 8.310 nan 0.000 0.459 106 T N 0.738 115.207 114.554 -0.141 0.000 2.857 106 T HA 0.113 4.463 4.350 -0.001 0.000 0.266 106 T C 1.790 176.272 174.700 -0.364 0.000 1.048 106 T CA 1.073 62.964 62.100 -0.349 0.000 1.139 106 T CB -0.675 67.978 68.868 -0.358 0.000 0.874 106 T HN 0.471 nan 8.240 nan 0.000 0.455 107 I N 0.425 120.914 120.570 -0.136 0.000 2.226 107 I HA -0.049 4.120 4.170 -0.001 0.000 0.245 107 I C 2.414 178.468 176.117 -0.105 0.000 1.100 107 I CA 1.258 62.512 61.300 -0.076 0.000 1.374 107 I CB -0.279 37.752 38.000 0.052 0.000 1.057 107 I HN 0.283 nan 8.210 nan 0.000 0.413 108 I N 0.606 121.112 120.570 -0.107 0.000 2.226 108 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 108 I C 2.759 178.819 176.117 -0.096 0.000 1.100 108 I CA 1.358 62.597 61.300 -0.103 0.000 1.374 108 I CB -0.465 37.475 38.000 -0.100 0.000 1.057 108 I HN 0.180 nan 8.210 nan 0.000 0.413 109 A N 0.834 123.561 122.820 -0.155 0.000 1.940 109 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 109 A C 2.432 180.004 177.584 -0.021 0.000 1.176 109 A CA 1.917 53.883 52.037 -0.119 0.000 0.631 109 A CB -1.433 17.430 19.000 -0.228 0.000 0.814 109 A HN 0.474 nan 8.150 nan 0.000 0.446 110 G N -0.736 107.974 108.800 -0.150 0.000 2.422 110 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 110 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 110 G C 1.636 176.637 174.900 0.169 0.000 1.146 110 G CA 1.162 46.325 45.100 0.104 0.000 0.769 110 G HN 0.477 nan 8.290 nan 0.000 0.547 111 M N 0.543 120.174 119.600 0.050 0.000 2.132 111 M HA -0.010 4.469 4.480 -0.001 0.000 0.263 111 M C 2.008 178.307 176.300 -0.002 0.000 1.065 111 M CA 1.211 56.520 55.300 0.015 0.000 1.122 111 M CB -0.267 32.318 32.600 -0.025 0.000 1.365 111 M HN 0.078 nan 8.290 nan 0.000 0.411 112 D N 0.172 120.581 120.400 0.015 0.000 2.144 112 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 112 D C 1.691 177.985 176.300 -0.009 0.000 0.978 112 D CA 1.111 55.107 54.000 -0.007 0.000 0.833 112 D CB -0.363 40.440 40.800 0.005 0.000 0.961 112 D HN 0.265 nan 8.370 nan 0.000 0.470 113 F N 1.993 121.931 119.950 -0.019 0.000 2.046 113 F HA -0.263 4.264 4.527 -0.001 0.000 0.297 113 F C 2.243 177.985 175.800 -0.097 0.000 1.123 113 F CA 1.288 59.283 58.000 -0.009 0.000 1.199 113 F CB -0.430 38.628 39.000 0.097 0.000 0.972 113 F HN -0.230 nan 8.300 nan 0.000 0.474 114 V N 0.842 120.641 119.914 -0.191 0.000 2.332 114 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 114 V C 2.781 178.567 176.094 -0.513 0.000 1.055 114 V CA 1.844 63.833 62.300 -0.518 0.000 1.038 114 V CB -1.737 29.811 31.823 -0.458 0.000 0.651 114 V HN 0.547 nan 8.190 nan 0.000 0.450 115 A N -0.720 121.915 122.820 -0.309 0.000 1.940 115 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 115 A C 2.557 179.997 177.584 -0.240 0.000 1.176 115 A CA 2.460 54.360 52.037 -0.228 0.000 0.631 115 A CB -0.647 18.266 19.000 -0.144 0.000 0.814 115 A HN 0.512 nan 8.150 nan 0.000 0.446 116 S N -0.803 114.720 115.700 -0.295 0.000 2.371 116 S HA -0.137 4.332 4.470 -0.001 0.000 0.221 116 S C 1.808 176.204 174.600 -0.341 0.000 1.036 116 S CA 1.396 59.430 58.200 -0.278 0.000 0.965 116 S CB -0.408 62.633 63.200 -0.265 0.000 0.845 116 S HN 0.606 nan 8.310 nan 0.000 0.475 117 D N 1.208 121.268 120.400 -0.566 0.000 2.182 117 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 117 D C 1.864 178.008 176.300 -0.261 0.000 0.986 117 D CA 1.525 55.209 54.000 -0.526 0.000 0.847 117 D CB -0.135 40.142 40.800 -0.871 0.000 0.942 117 D HN 0.610 nan 8.370 nan 0.000 0.467 118 K N 0.128 120.389 120.400 -0.230 0.000 2.280 118 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 118 K C 1.274 177.846 176.600 -0.047 0.000 1.047 118 K CA 1.545 57.802 56.287 -0.049 0.000 0.942 118 K CB -0.668 31.805 32.500 -0.045 0.000 0.739 118 K HN 0.228 nan 8.250 nan 0.000 0.457 119 N N 0.493 119.138 118.700 -0.092 0.000 2.550 119 N HA -0.063 4.677 4.740 -0.001 0.000 0.186 119 N C 0.166 175.642 175.510 -0.057 0.000 1.110 119 N CA 1.042 54.052 53.050 -0.066 0.000 0.912 119 N CB -0.106 38.335 38.487 -0.077 0.000 0.968 119 N HN 0.479 nan 8.380 nan 0.000 0.448 120 N N -0.221 118.437 118.700 -0.070 0.000 2.187 120 N HA 0.147 4.887 4.740 -0.001 0.000 0.212 120 N C -0.537 174.948 175.510 -0.042 0.000 1.152 120 N CA -0.196 52.820 53.050 -0.056 0.000 0.872 120 N CB 0.598 39.042 38.487 -0.073 0.000 1.025 120 N HN -0.034 nan 8.380 nan 0.000 0.514 121 R N 0.703 121.187 120.500 -0.026 0.000 2.732 121 R HA 0.302 4.642 4.340 -0.001 0.000 0.278 121 R C -0.855 175.481 176.300 0.061 0.000 0.976 121 R CA -0.735 55.375 56.100 0.017 0.000 0.963 121 R CB 0.776 31.086 30.300 0.017 0.000 1.150 121 R HN -0.016 nan 8.270 nan 0.000 0.478 122 N N 0.360 119.113 118.700 0.090 0.000 2.527 122 N HA 0.199 4.938 4.740 -0.001 0.000 0.236 122 N C -1.301 174.264 175.510 0.092 0.000 0.999 122 N CA -0.182 52.911 53.050 0.072 0.000 0.935 122 N CB 0.412 38.931 38.487 0.053 0.000 1.132 122 N HN 0.438 nan 8.380 nan 0.000 0.511 123 c N 5.782 124.434 118.600 0.085 0.000 3.445 123 c HA 0.308 4.877 4.570 -0.001 0.000 0.213 123 c C -1.021 173.100 174.090 0.053 0.000 1.319 123 c CA -0.977 55.403 56.329 0.085 0.000 1.402 123 c CB 0.586 43.177 42.510 0.136 0.000 1.819 123 c HN 0.646 nan 8.230 nan 0.000 0.491 124 P HA -0.141 nan 4.420 nan 0.000 0.218 124 P C 1.215 178.523 177.300 0.013 0.000 1.148 124 P CA 1.566 64.677 63.100 0.019 0.000 0.822 124 P CB 0.251 31.958 31.700 0.012 0.000 0.784 125 K N -0.668 119.740 120.400 0.013 0.000 2.426 125 K HA 0.349 4.668 4.320 -0.001 0.000 0.193 125 K C 1.292 177.899 176.600 0.012 0.000 1.028 125 K CA 0.436 56.724 56.287 0.003 0.000 1.047 125 K CB -0.178 32.319 32.500 -0.005 0.000 0.821 125 K HN 0.316 nan 8.250 nan 0.000 0.513 126 G N -0.394 108.425 108.800 0.032 0.000 2.357 126 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.643 126 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.643 126 G C -1.610 173.337 174.900 0.079 0.000 1.358 126 G CA -0.933 44.194 45.100 0.044 0.000 0.986 126 G HN -0.122 nan 8.290 nan 0.000 0.620 127 V N -0.052 119.919 119.914 0.094 0.000 2.540 127 V HA 0.765 4.885 4.120 -0.001 0.000 0.302 127 V C 0.218 176.390 176.094 0.130 0.000 1.035 127 V CA -0.766 61.624 62.300 0.151 0.000 0.873 127 V CB 1.585 33.511 31.823 0.172 0.000 0.992 127 V HN 0.974 nan 8.190 nan 0.000 0.428 128 V N 2.743 122.758 119.914 0.169 0.000 2.769 128 V HA 0.931 5.050 4.120 -0.001 0.000 0.312 128 V C 0.061 176.268 176.094 0.190 0.000 1.061 128 V CA -0.612 61.771 62.300 0.139 0.000 0.931 128 V CB 2.052 33.941 31.823 0.110 0.000 1.010 128 V HN 1.036 nan 8.190 nan 0.000 0.433 129 A N 1.984 124.886 122.820 0.137 0.000 2.343 129 A HA 0.789 5.109 4.320 -0.001 0.000 0.308 129 A C -0.492 177.159 177.584 0.111 0.000 1.092 129 A CA -0.472 51.652 52.037 0.145 0.000 0.751 129 A CB 1.785 20.832 19.000 0.077 0.000 1.203 129 A HN 0.706 nan 8.150 nan 0.000 0.452 130 S N 1.809 117.581 115.700 0.120 0.000 2.474 130 S HA 0.650 5.119 4.470 -0.001 0.000 0.321 130 S C -1.109 173.547 174.600 0.093 0.000 1.080 130 S CA -0.361 57.893 58.200 0.090 0.000 1.106 130 S CB -0.031 63.213 63.200 0.074 0.000 0.984 130 S HN 0.552 nan 8.310 nan 0.000 0.464 131 L N 4.632 125.904 121.223 0.082 0.000 2.384 131 L HA 0.399 4.738 4.340 -0.001 0.000 0.261 131 L C 0.018 176.946 176.870 0.096 0.000 1.024 131 L CA -0.107 54.786 54.840 0.088 0.000 0.899 131 L CB 1.630 43.731 42.059 0.069 0.000 1.243 131 L HN 0.517 nan 8.230 nan 0.000 0.449 132 S N 5.463 121.238 115.700 0.125 0.000 3.965 132 S HA 0.573 5.042 4.470 -0.001 0.000 0.195 132 S C -0.230 174.492 174.600 0.204 0.000 1.449 132 S CA -0.428 57.870 58.200 0.164 0.000 0.965 132 S CB -0.405 62.897 63.200 0.170 0.000 1.459 132 S HN 0.461 nan 8.310 nan 0.000 0.476 133 L N -1.848 119.449 121.223 0.124 0.000 2.671 133 L HA 1.034 5.374 4.340 -0.001 0.000 0.259 133 L C -0.531 176.394 176.870 0.092 0.000 1.021 133 L CA -0.764 54.131 54.840 0.092 0.000 0.871 133 L CB 1.298 43.412 42.059 0.090 0.000 1.472 133 L HN 0.436 nan 8.230 nan 0.000 0.410 134 G N -1.171 107.692 108.800 0.106 0.000 2.328 134 G HA2 0.658 4.618 3.960 -0.001 0.000 0.295 134 G HA3 0.658 4.618 3.960 -0.001 0.000 0.295 134 G C -1.166 173.855 174.900 0.202 0.000 1.413 134 G CA 0.126 45.319 45.100 0.156 0.000 0.817 134 G HN 1.399 nan 8.290 nan 0.000 0.546 135 G N -1.686 107.296 108.800 0.302 0.000 2.634 135 G HA2 0.773 4.732 3.960 -0.001 0.000 0.309 135 G HA3 0.773 4.732 3.960 -0.001 0.000 0.309 135 G C 0.240 175.351 174.900 0.352 0.000 1.299 135 G CA 0.456 45.733 45.100 0.297 0.000 0.798 135 G HN 1.651 nan 8.290 nan 0.000 0.490 136 G N -1.346 107.591 108.800 0.228 0.000 2.559 136 G HA2 0.389 4.349 3.960 -0.001 0.000 0.235 136 G HA3 0.389 4.349 3.960 -0.001 0.000 0.235 136 G C -0.054 174.926 174.900 0.134 0.000 1.266 136 G CA -0.028 45.122 45.100 0.083 0.000 0.847 136 G HN 0.830 nan 8.290 nan 0.000 0.583 137 Y N 0.925 121.174 120.300 -0.085 0.000 2.904 137 Y HA 0.226 4.775 4.550 -0.001 0.000 0.336 137 Y C 0.724 176.630 175.900 0.011 0.000 1.263 137 Y CA 1.360 59.429 58.100 -0.051 0.000 1.547 137 Y CB 0.497 38.898 38.460 -0.098 0.000 1.272 137 Y HN 0.530 nan 8.280 nan 0.000 0.596 138 S N 3.544 118.770 115.700 -0.790 0.000 2.649 138 S HA 0.277 4.746 4.470 -0.001 0.000 0.274 138 S C 0.349 174.474 174.600 -0.791 0.000 1.176 138 S CA -0.223 57.641 58.200 -0.560 0.000 0.988 138 S CB 0.747 63.689 63.200 -0.430 0.000 1.071 138 S HN 0.895 nan 8.310 nan 0.000 0.478 139 S N 3.495 118.894 115.700 -0.502 0.000 2.428 139 S HA -0.023 4.447 4.470 -0.001 0.000 0.230 139 S C 1.531 175.993 174.600 -0.230 0.000 1.014 139 S CA 1.239 59.248 58.200 -0.318 0.000 0.957 139 S CB -0.396 62.783 63.200 -0.035 0.000 0.784 139 S HN 0.597 nan 8.310 nan 0.000 0.499 140 S N 1.188 116.756 115.700 -0.219 0.000 2.414 140 S HA 0.088 4.557 4.470 -0.001 0.000 0.227 140 S C 1.829 176.284 174.600 -0.241 0.000 1.022 140 S CA 0.875 58.967 58.200 -0.180 0.000 0.958 140 S CB -0.345 62.771 63.200 -0.141 0.000 0.797 140 S HN 0.410 nan 8.310 nan 0.000 0.493 141 V N 2.768 122.453 119.914 -0.381 0.000 2.379 141 V HA -0.105 4.014 4.120 -0.001 0.000 0.245 141 V C 2.072 177.993 176.094 -0.289 0.000 1.044 141 V CA 1.453 63.496 62.300 -0.428 0.000 1.036 141 V CB -0.740 30.615 31.823 -0.780 0.000 0.664 141 V HN 0.368 nan 8.190 nan 0.000 0.453 142 N N 0.112 118.634 118.700 -0.296 0.000 2.120 142 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 142 N C 2.116 177.551 175.510 -0.125 0.000 1.024 142 N CA 1.783 54.718 53.050 -0.192 0.000 0.852 142 N CB -0.505 37.866 38.487 -0.193 0.000 1.003 142 N HN 0.442 nan 8.380 nan 0.000 0.424 143 S N -0.027 115.596 115.700 -0.129 0.000 2.383 143 S HA 0.010 4.480 4.470 -0.001 0.000 0.227 143 S C 1.921 176.472 174.600 -0.081 0.000 1.026 143 S CA 1.163 59.311 58.200 -0.086 0.000 0.981 143 S CB -0.244 62.909 63.200 -0.079 0.000 0.818 143 S HN 0.362 nan 8.310 nan 0.000 0.472 144 A N 1.205 123.964 122.820 -0.102 0.000 1.930 144 A HA 0.298 4.617 4.320 -0.001 0.000 0.217 144 A C 2.463 180.004 177.584 -0.071 0.000 1.175 144 A CA 1.649 53.635 52.037 -0.086 0.000 0.627 144 A CB -1.293 17.647 19.000 -0.099 0.000 0.815 144 A HN 0.786 nan 8.150 nan 0.000 0.443 145 A N -0.128 122.646 122.820 -0.077 0.000 1.930 145 A HA 0.195 4.515 4.320 -0.001 0.000 0.217 145 A C 2.461 180.022 177.584 -0.039 0.000 1.175 145 A CA 1.923 53.928 52.037 -0.053 0.000 0.627 145 A CB -0.871 18.097 19.000 -0.053 0.000 0.815 145 A HN 0.976 nan 8.150 nan 0.000 0.443 146 A N -0.288 122.507 122.820 -0.041 0.000 1.898 146 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 146 A C 2.242 179.807 177.584 -0.030 0.000 1.181 146 A CA 1.309 53.329 52.037 -0.028 0.000 0.620 146 A CB -0.424 18.560 19.000 -0.026 0.000 0.819 146 A HN 0.524 nan 8.150 nan 0.000 0.442 147 R N -1.167 119.310 120.500 -0.039 0.000 2.081 147 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 147 R C 2.101 178.375 176.300 -0.044 0.000 1.131 147 R CA 1.430 57.506 56.100 -0.040 0.000 0.960 147 R CB -0.603 29.669 30.300 -0.045 0.000 0.856 147 R HN 0.471 nan 8.270 nan 0.000 0.436 148 L N 1.401 122.595 121.223 -0.048 0.000 2.012 148 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 148 L C 2.447 179.293 176.870 -0.041 0.000 1.073 148 L CA 1.896 56.703 54.840 -0.055 0.000 0.748 148 L CB -0.660 41.367 42.059 -0.054 0.000 0.891 148 L HN 0.072 nan 8.230 nan 0.000 0.431 149 Q N -0.452 119.333 119.800 -0.026 0.000 2.061 149 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 149 Q C 2.383 178.374 176.000 -0.014 0.000 0.984 149 Q CA 2.491 58.286 55.803 -0.013 0.000 0.846 149 Q CB -0.496 28.239 28.738 -0.004 0.000 0.902 149 Q HN 0.713 nan 8.270 nan 0.000 0.421 150 S N -0.907 114.782 115.700 -0.019 0.000 2.453 150 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 150 S C 1.916 176.502 174.600 -0.024 0.000 1.005 150 S CA 1.053 59.242 58.200 -0.017 0.000 0.949 150 S CB -0.649 62.541 63.200 -0.017 0.000 0.774 150 S HN 0.504 nan 8.310 nan 0.000 0.510 151 S N 0.808 116.487 115.700 -0.034 0.000 2.507 151 S HA 0.302 4.771 4.470 -0.001 0.000 0.235 151 S C 1.496 176.074 174.600 -0.036 0.000 0.988 151 S CA 0.756 58.930 58.200 -0.043 0.000 0.944 151 S CB -0.880 62.282 63.200 -0.064 0.000 0.762 151 S HN 1.707 nan 8.310 nan 0.000 0.526 152 G N -0.354 108.431 108.800 -0.025 0.000 2.151 152 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.156 152 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.156 152 G C -0.302 174.595 174.900 -0.006 0.000 1.017 152 G CA -0.230 44.862 45.100 -0.013 0.000 0.686 152 G HN 0.667 nan 8.290 nan 0.000 0.503 153 V N 2.003 121.911 119.914 -0.010 0.000 2.513 153 V HA 0.679 4.798 4.120 -0.001 0.000 0.299 153 V C 0.767 176.874 176.094 0.020 0.000 1.035 153 V CA -0.973 61.329 62.300 0.004 0.000 0.889 153 V CB 1.853 33.658 31.823 -0.029 0.000 0.988 153 V HN 0.440 nan 8.190 nan 0.000 0.440 154 M N 5.556 125.181 119.600 0.042 0.000 2.220 154 M HA 0.321 4.800 4.480 -0.001 0.000 0.343 154 M C -1.043 175.286 176.300 0.049 0.000 1.470 154 M CA 0.169 55.496 55.300 0.046 0.000 1.161 154 M CB 0.764 33.399 32.600 0.058 0.000 1.737 154 M HN 0.445 nan 8.290 nan 0.000 0.464 155 V N 5.742 125.678 119.914 0.037 0.000 2.383 155 V HA 0.606 4.725 4.120 -0.001 0.000 0.275 155 V C 0.247 176.366 176.094 0.042 0.000 1.036 155 V CA -0.725 61.597 62.300 0.037 0.000 0.889 155 V CB 0.905 32.739 31.823 0.018 0.000 0.985 155 V HN 0.918 nan 8.190 nan 0.000 0.459 156 A N 5.391 128.242 122.820 0.051 0.000 2.318 156 A HA 0.887 5.206 4.320 -0.001 0.000 0.317 156 A C -0.539 177.074 177.584 0.048 0.000 1.159 156 A CA -0.540 51.527 52.037 0.050 0.000 0.799 156 A CB 1.614 20.649 19.000 0.060 0.000 1.194 156 A HN 1.312 nan 8.150 nan 0.000 0.479 157 V N -0.156 119.781 119.914 0.039 0.000 2.823 157 V HA 0.922 5.042 4.120 -0.001 0.000 0.312 157 V C 0.254 176.370 176.094 0.037 0.000 1.072 157 V CA -0.543 61.782 62.300 0.042 0.000 0.937 157 V CB 1.212 33.056 31.823 0.034 0.000 1.013 157 V HN 1.727 nan 8.190 nan 0.000 0.430 158 A N 2.766 125.615 122.820 0.050 0.000 2.440 158 A HA 0.710 5.030 4.320 -0.001 0.000 0.251 158 A C 1.468 179.064 177.584 0.021 0.000 1.089 158 A CA 0.218 52.282 52.037 0.045 0.000 0.779 158 A CB 0.723 19.763 19.000 0.068 0.000 1.022 158 A HN 2.137 nan 8.150 nan 0.000 0.492 159 A N 2.053 124.869 122.820 -0.007 0.000 2.015 159 A HA 0.450 4.770 4.320 -0.001 0.000 0.219 159 A C 1.455 179.004 177.584 -0.059 0.000 1.163 159 A CA 1.571 53.589 52.037 -0.033 0.000 0.646 159 A CB -0.841 18.110 19.000 -0.081 0.000 0.806 159 A HN 2.831 nan 8.150 nan 0.000 0.448 160 G N -1.593 107.179 108.800 -0.046 0.000 2.539 160 G HA2 0.015 3.975 3.960 -0.001 0.000 0.686 160 G HA3 0.015 3.975 3.960 -0.001 0.000 0.686 160 G C -0.779 174.080 174.900 -0.068 0.000 1.258 160 G CA -0.260 44.758 45.100 -0.136 0.000 0.846 160 G HN 0.207 nan 8.290 nan 0.000 0.647 161 N N 0.933 119.588 118.700 -0.075 0.000 2.538 161 N HA 0.158 4.898 4.740 -0.001 0.000 0.291 161 N C 0.714 176.236 175.510 0.019 0.000 1.323 161 N CA -0.335 52.750 53.050 0.059 0.000 0.934 161 N CB 0.255 38.713 38.487 -0.048 0.000 1.255 161 N HN 0.558 nan 8.380 nan 0.000 0.509 162 N N 0.802 119.445 118.700 -0.093 0.000 2.203 162 N HA -0.015 4.724 4.740 -0.001 0.000 0.207 162 N C -0.076 175.454 175.510 0.035 0.000 1.130 162 N CA -0.109 52.913 53.050 -0.048 0.000 0.861 162 N CB 0.317 38.717 38.487 -0.146 0.000 1.005 162 N HN 0.096 nan 8.380 nan 0.000 0.507 163 N N 0.992 119.740 118.700 0.080 0.000 2.725 163 N HA -0.222 4.518 4.740 -0.001 0.000 0.251 163 N C -0.993 174.607 175.510 0.151 0.000 1.031 163 N CA 0.703 53.857 53.050 0.173 0.000 0.720 163 N CB -1.005 37.592 38.487 0.184 0.000 0.930 163 N HN 0.484 nan 8.380 nan 0.000 0.543 164 A N -0.450 122.308 122.820 -0.103 0.000 2.524 164 A HA 0.518 4.838 4.320 -0.001 0.000 0.286 164 A C -0.953 176.241 177.584 -0.649 0.000 1.203 164 A CA -0.442 51.468 52.037 -0.212 0.000 0.736 164 A CB 0.929 19.961 19.000 0.053 0.000 1.322 164 A HN 0.286 nan 8.150 nan 0.000 0.424 165 D N 0.803 120.959 120.400 -0.408 0.000 2.371 165 D HA 0.339 4.979 4.640 -0.001 0.000 0.256 165 D C 1.264 177.548 176.300 -0.026 0.000 1.193 165 D CA 0.648 54.446 54.000 -0.337 0.000 0.881 165 D CB 1.479 42.227 40.800 -0.086 0.000 1.143 165 D HN 0.564 nan 8.370 nan 0.000 0.473 166 A N 5.271 128.071 122.820 -0.032 0.000 2.178 166 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 166 A C 2.095 179.816 177.584 0.228 0.000 1.157 166 A CA 0.947 53.081 52.037 0.161 0.000 0.689 166 A CB -0.405 18.623 19.000 0.046 0.000 0.787 166 A HN 0.769 nan 8.150 nan 0.000 0.465 167 R N -0.058 120.511 120.500 0.115 0.000 2.193 167 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 167 R C 0.506 176.823 176.300 0.028 0.000 1.110 167 R CA 1.882 58.022 56.100 0.068 0.000 0.988 167 R CB -0.638 29.670 30.300 0.012 0.000 0.871 167 R HN 0.594 nan 8.270 nan 0.000 0.458 168 N N -0.800 117.857 118.700 -0.073 0.000 2.235 168 N HA 0.103 4.842 4.740 -0.001 0.000 0.209 168 N C -1.130 174.021 175.510 -0.597 0.000 1.122 168 N CA -0.245 52.617 53.050 -0.313 0.000 0.845 168 N CB 0.403 38.621 38.487 -0.448 0.000 1.004 168 N HN 0.130 nan 8.380 nan 0.000 0.499 169 Y N -0.407 119.980 120.300 0.146 0.000 2.485 169 Y HA 0.502 5.052 4.550 -0.001 0.000 0.345 169 Y C 0.089 176.042 175.900 0.088 0.000 0.998 169 Y CA -0.943 57.225 58.100 0.113 0.000 1.059 169 Y CB 1.776 40.274 38.460 0.063 0.000 1.234 169 Y HN -0.244 nan 8.280 nan 0.000 0.461 170 S N 3.234 119.035 115.700 0.168 0.000 2.568 170 S HA 0.529 4.998 4.470 -0.001 0.000 0.302 170 S C -2.107 172.511 174.600 0.030 0.000 1.082 170 S CA -1.197 57.005 58.200 0.003 0.000 1.009 170 S CB 1.987 65.040 63.200 -0.246 0.000 1.069 170 S HN 0.692 nan 8.310 nan 0.000 0.500 171 P HA -0.320 nan 4.420 nan 0.000 0.158 171 P C 0.814 178.118 177.300 0.007 0.000 0.522 171 P CA 2.107 65.177 63.100 -0.051 0.000 0.674 171 P CB -1.364 30.314 31.700 -0.037 0.000 0.377 172 A N 0.499 123.353 122.820 0.057 0.000 1.915 172 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 172 A C 2.229 179.858 177.584 0.075 0.000 1.198 172 A CA 3.679 55.760 52.037 0.074 0.000 0.647 172 A CB -1.731 17.339 19.000 0.117 0.000 0.825 172 A HN 0.597 nan 8.150 nan 0.000 0.456 173 S N -0.522 115.240 115.700 0.103 0.000 2.607 173 S HA 0.068 4.537 4.470 -0.001 0.000 0.224 173 S C 0.582 175.234 174.600 0.088 0.000 0.969 173 S CA 0.606 58.878 58.200 0.120 0.000 0.927 173 S CB -0.186 63.148 63.200 0.223 0.000 0.772 173 S HN 0.520 nan 8.310 nan 0.000 0.533 174 E N 3.434 123.659 120.200 0.042 0.000 2.104 174 E HA 0.234 4.583 4.350 -0.001 0.000 0.278 174 E C -1.744 174.873 176.600 0.028 0.000 1.127 174 E CA -2.732 53.681 56.400 0.022 0.000 0.897 174 E CB 0.864 30.556 29.700 -0.012 0.000 1.043 174 E HN 0.118 nan 8.360 nan 0.000 0.410 175 P HA -0.131 nan 4.420 nan 0.000 0.220 175 P C 0.867 178.181 177.300 0.024 0.000 1.148 175 P CA 1.074 64.193 63.100 0.031 0.000 0.803 175 P CB 0.119 31.839 31.700 0.032 0.000 0.782 176 S N -1.310 114.401 115.700 0.017 0.000 2.522 176 S HA 0.040 4.510 4.470 -0.001 0.000 0.227 176 S C 1.097 175.707 174.600 0.017 0.000 0.986 176 S CA 0.236 58.445 58.200 0.016 0.000 0.929 176 S CB -1.479 61.726 63.200 0.009 0.000 0.769 176 S HN 0.100 nan 8.310 nan 0.000 0.529 177 V N -1.513 118.410 119.914 0.016 0.000 3.561 177 V HA 0.558 4.677 4.120 -0.001 0.000 0.290 177 V C 0.426 176.535 176.094 0.025 0.000 1.052 177 V CA -1.336 60.975 62.300 0.018 0.000 0.973 177 V CB 0.647 32.477 31.823 0.012 0.000 1.243 177 V HN 0.309 nan 8.190 nan 0.000 0.432 178 c N 1.424 120.041 118.600 0.029 0.000 2.239 178 c HA 0.644 5.213 4.570 -0.001 0.000 0.323 178 c C 0.582 174.683 174.090 0.019 0.000 1.205 178 c CA -0.041 56.306 56.329 0.030 0.000 1.584 178 c CB -0.914 41.623 42.510 0.044 0.000 2.201 178 c HN 0.984 nan 8.230 nan 0.000 0.475 179 T N 5.441 119.997 114.554 0.004 0.000 2.729 179 T HA 0.345 4.694 4.350 -0.001 0.000 0.296 179 T C -0.039 174.625 174.700 -0.061 0.000 0.928 179 T CA -0.122 61.968 62.100 -0.016 0.000 1.045 179 T CB 0.644 69.506 68.868 -0.011 0.000 0.902 179 T HN 0.507 nan 8.240 nan 0.000 0.500 180 V N 3.549 123.425 119.914 -0.062 0.000 2.398 180 V HA 0.660 4.780 4.120 -0.001 0.000 0.286 180 V C 0.904 176.888 176.094 -0.184 0.000 1.026 180 V CA -0.785 61.451 62.300 -0.108 0.000 0.868 180 V CB 1.484 33.298 31.823 -0.015 0.000 0.982 180 V HN 0.987 nan 8.190 nan 0.000 0.443 181 G N 2.861 111.389 108.800 -0.454 0.000 2.488 181 G HA2 0.707 4.667 3.960 -0.001 0.000 0.318 181 G HA3 0.707 4.667 3.960 -0.001 0.000 0.318 181 G C -0.423 174.400 174.900 -0.129 0.000 1.188 181 G CA -0.229 44.536 45.100 -0.558 0.000 0.944 181 G HN 1.063 nan 8.290 nan 0.000 0.495 182 A N -0.078 122.830 122.820 0.148 0.000 2.325 182 A HA 0.835 5.155 4.320 -0.001 0.000 0.333 182 A C 0.323 178.096 177.584 0.316 0.000 1.155 182 A CA -0.064 52.126 52.037 0.255 0.000 0.814 182 A CB 1.337 20.524 19.000 0.312 0.000 1.206 182 A HN 1.689 nan 8.150 nan 0.000 0.482 183 S N 0.535 116.393 115.700 0.264 0.000 2.634 183 S HA 0.764 5.234 4.470 -0.001 0.000 0.296 183 S C -0.913 173.827 174.600 0.233 0.000 1.104 183 S CA -0.449 57.863 58.200 0.187 0.000 0.920 183 S CB 1.659 64.955 63.200 0.160 0.000 1.111 183 S HN 0.876 nan 8.310 nan 0.000 0.493 184 D N -0.722 119.731 120.400 0.089 0.000 2.494 184 D HA 0.325 4.964 4.640 -0.001 0.000 0.259 184 D C 1.343 177.337 176.300 -0.510 0.000 1.109 184 D CA -1.064 52.907 54.000 -0.048 0.000 1.040 184 D CB 0.618 41.386 40.800 -0.054 0.000 1.175 184 D HN 0.624 nan 8.370 nan 0.000 0.584 185 R N -0.371 119.385 120.500 -1.241 0.000 2.241 185 R HA -0.152 4.187 4.340 -0.001 0.000 0.224 185 R C 0.303 175.958 176.300 -1.075 0.000 1.101 185 R CA 1.025 56.078 56.100 -1.745 0.000 0.995 185 R CB -0.709 28.343 30.300 -2.080 0.000 0.870 185 R HN 0.508 nan 8.270 nan 0.000 0.463 186 Y N 1.154 121.237 120.300 -0.362 0.000 2.468 186 Y HA 0.182 4.731 4.550 -0.001 0.000 0.268 186 Y C -0.187 175.623 175.900 -0.149 0.000 1.177 186 Y CA -0.297 57.677 58.100 -0.210 0.000 1.265 186 Y CB 0.327 38.686 38.460 -0.167 0.000 1.103 186 Y HN 0.091 nan 8.280 nan 0.000 0.522 187 D N 0.144 120.496 120.400 -0.079 0.000 3.017 187 D HA -0.191 4.448 4.640 -0.001 0.000 0.220 187 D C -0.131 176.134 176.300 -0.059 0.000 1.141 187 D CA 0.493 54.465 54.000 -0.046 0.000 0.848 187 D CB -0.964 39.814 40.800 -0.036 0.000 1.102 187 D HN 0.379 nan 8.370 nan 0.000 0.427 188 R N 0.194 120.665 120.500 -0.048 0.000 2.598 188 R HA 0.482 4.821 4.340 -0.001 0.000 0.279 188 R C 0.756 176.995 176.300 -0.102 0.000 0.984 188 R CA -0.861 55.196 56.100 -0.072 0.000 0.999 188 R CB 1.686 31.960 30.300 -0.043 0.000 1.114 188 R HN 0.030 nan 8.270 nan 0.000 0.493 189 R N 1.152 121.565 120.500 -0.144 0.000 2.537 189 R HA 0.051 4.391 4.340 -0.001 0.000 0.280 189 R C -0.598 175.630 176.300 -0.121 0.000 1.058 189 R CA 0.116 56.139 56.100 -0.127 0.000 1.057 189 R CB 0.616 30.848 30.300 -0.114 0.000 0.973 189 R HN 0.525 nan 8.270 nan 0.000 0.438 190 S N 2.124 117.716 115.700 -0.180 0.000 2.552 190 S HA -0.075 4.394 4.470 -0.001 0.000 0.289 190 S C 1.433 175.725 174.600 -0.514 0.000 1.304 190 S CA 0.152 58.054 58.200 -0.497 0.000 1.063 190 S CB 1.177 63.753 63.200 -1.039 0.000 0.848 190 S HN 0.818 nan 8.310 nan 0.000 0.499 191 S N 2.780 118.255 115.700 -0.374 0.000 2.419 191 S HA -0.174 4.296 4.470 -0.001 0.000 0.235 191 S C 1.347 175.907 174.600 -0.066 0.000 1.019 191 S CA 1.256 59.368 58.200 -0.147 0.000 0.982 191 S CB -0.654 62.531 63.200 -0.026 0.000 0.789 191 S HN 0.824 nan 8.310 nan 0.000 0.490 192 F N 1.480 121.481 119.950 0.086 0.000 2.754 192 F HA 0.493 5.019 4.527 -0.001 0.000 0.297 192 F C 0.988 176.834 175.800 0.077 0.000 1.122 192 F CA -0.596 57.446 58.000 0.070 0.000 1.400 192 F CB -0.982 38.048 39.000 0.050 0.000 1.117 192 F HN 0.123 nan 8.300 nan 0.000 0.587 193 S N 1.579 117.238 115.700 -0.068 0.000 2.549 193 S HA 0.089 4.558 4.470 -0.001 0.000 0.286 193 S C 0.204 174.912 174.600 0.179 0.000 1.314 193 S CA -0.431 57.846 58.200 0.128 0.000 1.062 193 S CB -0.296 62.937 63.200 0.055 0.000 0.865 193 S HN 0.505 nan 8.310 nan 0.000 0.498 194 N N 1.864 120.613 118.700 0.081 0.000 2.354 194 N HA 0.432 5.172 4.740 -0.001 0.000 0.246 194 N C -0.706 174.829 175.510 0.041 0.000 1.285 194 N CA 0.012 53.017 53.050 -0.075 0.000 0.925 194 N CB 0.400 38.773 38.487 -0.190 0.000 1.174 194 N HN 0.732 nan 8.380 nan 0.000 0.478 195 Y N -2.545 117.801 120.300 0.077 0.000 2.967 195 Y HA 0.789 5.339 4.550 -0.001 0.000 0.311 195 Y C -0.035 175.920 175.900 0.092 0.000 1.555 195 Y CA -0.805 57.361 58.100 0.109 0.000 1.084 195 Y CB 0.562 39.122 38.460 0.166 0.000 1.508 195 Y HN 0.718 nan 8.280 nan 0.000 0.457 196 G N -0.249 108.781 108.800 0.383 0.000 2.381 196 G HA2 0.212 4.172 3.960 -0.001 0.000 0.672 196 G HA3 0.212 4.172 3.960 -0.001 0.000 0.672 196 G C 0.173 175.160 174.900 0.147 0.000 1.324 196 G CA -0.152 45.084 45.100 0.226 0.000 0.975 196 G HN 1.552 nan 8.290 nan 0.000 0.593 197 S N -1.358 114.404 115.700 0.104 0.000 2.481 197 S HA 0.051 4.521 4.470 -0.001 0.000 0.231 197 S C 2.212 176.843 174.600 0.053 0.000 0.996 197 S CA 1.822 60.063 58.200 0.068 0.000 0.942 197 S CB 0.484 63.715 63.200 0.052 0.000 0.768 197 S HN 1.736 nan 8.310 nan 0.000 0.520 198 V N 0.757 120.700 119.914 0.050 0.000 3.041 198 V HA 0.238 4.357 4.120 -0.001 0.000 0.260 198 V C 0.560 176.668 176.094 0.023 0.000 1.105 198 V CA 0.436 62.759 62.300 0.039 0.000 1.125 198 V CB -0.606 31.245 31.823 0.047 0.000 0.730 198 V HN 0.403 nan 8.190 nan 0.000 0.479 199 L N 0.961 122.192 121.223 0.014 0.000 2.456 199 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 199 L C 1.319 178.183 176.870 -0.010 0.000 1.189 199 L CA 0.954 55.772 54.840 -0.036 0.000 0.846 199 L CB 0.414 42.413 42.059 -0.100 0.000 1.111 199 L HN 0.227 nan 8.230 nan 0.000 0.475 200 D N 1.953 122.339 120.400 -0.023 0.000 2.380 200 D HA 0.220 4.860 4.640 -0.001 0.000 0.212 200 D C 0.055 176.376 176.300 0.036 0.000 1.021 200 D CA 0.677 54.686 54.000 0.016 0.000 0.884 200 D CB 1.158 41.971 40.800 0.023 0.000 1.001 200 D HN 0.270 nan 8.370 nan 0.000 0.506 201 I N -0.963 119.601 120.570 -0.010 0.000 3.021 201 I HA 0.295 4.465 4.170 -0.001 0.000 0.305 201 I C -1.955 174.134 176.117 -0.048 0.000 1.434 201 I CA -0.734 60.604 61.300 0.063 0.000 0.969 201 I CB 2.097 40.141 38.000 0.074 0.000 1.328 201 I HN -0.358 nan 8.210 nan 0.000 0.486 202 F N 2.455 122.436 119.950 0.052 0.000 2.492 202 F HA 0.852 5.378 4.527 -0.001 0.000 0.327 202 F C 0.671 176.494 175.800 0.039 0.000 1.079 202 F CA -0.247 57.782 58.000 0.049 0.000 0.967 202 F CB 2.176 41.200 39.000 0.040 0.000 1.169 202 F HN 0.462 nan 8.300 nan 0.000 0.472 203 G N 1.541 110.442 108.800 0.167 0.000 2.605 203 G HA2 0.631 4.591 3.960 -0.001 0.000 0.296 203 G HA3 0.631 4.591 3.960 -0.001 0.000 0.296 203 G C -3.248 171.640 174.900 -0.020 0.000 1.304 203 G CA -2.112 43.013 45.100 0.041 0.000 0.941 203 G HN 0.235 nan 8.290 nan 0.000 0.475 204 P HA 0.222 nan 4.420 nan 0.000 0.266 204 P C 0.606 177.796 177.300 -0.184 0.000 1.215 204 P CA 0.386 63.274 63.100 -0.354 0.000 0.763 204 P CB 1.260 32.263 31.700 -1.162 0.000 0.806 205 G N 1.816 110.724 108.800 0.181 0.000 3.314 205 G HA2 0.046 4.006 3.960 -0.001 0.000 0.230 205 G HA3 0.046 4.006 3.960 -0.001 0.000 0.230 205 G C -0.115 175.048 174.900 0.438 0.000 1.058 205 G CA 0.104 45.381 45.100 0.294 0.000 0.926 205 G HN 0.402 nan 8.290 nan 0.000 0.564 206 T N 2.245 117.100 114.554 0.502 0.000 2.767 206 T HA 0.437 4.786 4.350 -0.001 0.000 0.284 206 T C 0.621 175.615 174.700 0.490 0.000 0.973 206 T CA 0.570 62.948 62.100 0.463 0.000 0.996 206 T CB 1.284 70.342 68.868 0.317 0.000 0.927 206 T HN 1.065 nan 8.240 nan 0.000 0.456 207 S N 2.766 118.670 115.700 0.339 0.000 3.386 207 S HA -0.147 4.323 4.470 -0.001 0.000 0.403 207 S C -0.049 174.763 174.600 0.353 0.000 0.893 207 S CA -0.231 58.141 58.200 0.286 0.000 1.336 207 S CB -1.854 61.480 63.200 0.222 0.000 0.925 207 S HN 0.600 nan 8.310 nan 0.000 0.589 208 I N 2.408 123.124 120.570 0.243 0.000 2.304 208 I HA 0.398 4.568 4.170 -0.001 0.000 0.291 208 I C 0.450 176.666 176.117 0.164 0.000 1.018 208 I CA -0.966 60.437 61.300 0.172 0.000 1.260 208 I CB 1.138 39.264 38.000 0.208 0.000 1.390 208 I HN 0.656 nan 8.210 nan 0.000 0.475 209 L N 6.724 127.975 121.223 0.047 0.000 2.360 209 L HA 0.443 4.783 4.340 -0.001 0.000 0.276 209 L C 0.237 176.888 176.870 -0.364 0.000 1.121 209 L CA 1.051 55.843 54.840 -0.080 0.000 0.845 209 L CB 0.884 42.909 42.059 -0.056 0.000 1.143 209 L HN 0.742 nan 8.230 nan 0.000 0.452 210 S N 1.634 116.971 115.700 -0.604 0.000 2.727 210 S HA 0.619 5.089 4.470 -0.001 0.000 0.278 210 S C -0.741 173.387 174.600 -0.786 0.000 1.186 210 S CA -0.093 57.526 58.200 -0.969 0.000 0.836 210 S CB 0.837 63.316 63.200 -1.203 0.000 1.186 210 S HN 0.873 nan 8.310 nan 0.000 0.499 211 T N 0.471 114.665 114.554 -0.599 0.000 2.856 211 T HA 0.410 4.759 4.350 -0.001 0.000 0.306 211 T C -0.434 174.308 174.700 0.070 0.000 1.062 211 T CA -0.262 61.623 62.100 -0.358 0.000 1.083 211 T CB 0.395 68.847 68.868 -0.693 0.000 0.984 211 T HN 0.553 nan 8.240 nan 0.000 0.542 212 W N 2.246 123.526 121.300 -0.033 0.000 3.062 212 W HA 0.486 5.146 4.660 -0.001 0.000 0.336 212 W C -0.403 176.208 176.519 0.153 0.000 1.224 212 W CA -1.652 55.740 57.345 0.079 0.000 1.159 212 W CB 1.623 31.126 29.460 0.071 0.000 1.454 212 W HN 0.952 nan 8.180 nan 0.000 0.569 213 I N 0.910 121.288 120.570 -0.319 0.000 2.993 213 I HA 0.458 4.627 4.170 -0.001 0.000 0.286 213 I C 1.073 177.261 176.117 0.117 0.000 1.215 213 I CA 1.252 62.490 61.300 -0.103 0.000 1.393 213 I CB 0.215 38.076 38.000 -0.232 0.000 1.371 213 I HN 0.768 nan 8.210 nan 0.000 0.602 214 G N 2.436 111.282 108.800 0.076 0.000 2.147 214 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.244 214 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.244 214 G C 0.955 175.871 174.900 0.027 0.000 1.005 214 G CA 0.152 45.292 45.100 0.067 0.000 0.713 214 G HN 2.263 nan 8.290 nan 0.000 0.515 215 G N -1.465 107.319 108.800 -0.028 0.000 2.198 215 G HA2 0.090 4.050 3.960 -0.001 0.000 0.260 215 G HA3 0.090 4.050 3.960 -0.001 0.000 0.260 215 G C 0.844 175.674 174.900 -0.118 0.000 1.025 215 G CA 1.636 46.531 45.100 -0.342 0.000 0.769 215 G HN 2.374 nan 8.290 nan 0.000 0.507 216 S N -1.336 114.475 115.700 0.185 0.000 2.721 216 S HA 0.931 5.401 4.470 -0.001 0.000 0.296 216 S C 0.107 174.881 174.600 0.291 0.000 1.093 216 S CA 0.484 58.813 58.200 0.216 0.000 0.959 216 S CB 2.184 65.495 63.200 0.183 0.000 1.301 216 S HN 1.680 nan 8.310 nan 0.000 0.550 217 T N -1.906 112.734 114.554 0.145 0.000 2.883 217 T HA 0.789 5.138 4.350 -0.001 0.000 0.301 217 T C -0.924 173.747 174.700 -0.048 0.000 1.158 217 T CA -0.898 61.206 62.100 0.006 0.000 1.007 217 T CB 1.810 70.582 68.868 -0.159 0.000 1.186 217 T HN 1.009 nan 8.240 nan 0.000 0.499 218 R N 0.094 120.542 120.500 -0.088 0.000 2.634 218 R HA 0.565 4.904 4.340 -0.001 0.000 0.263 218 R C -1.750 174.521 176.300 -0.048 0.000 1.060 218 R CA -0.512 55.476 56.100 -0.187 0.000 0.898 218 R CB 2.003 31.965 30.300 -0.564 0.000 1.253 218 R HN 0.766 nan 8.270 nan 0.000 0.461 219 S N 4.088 119.735 115.700 -0.089 0.000 2.429 219 S HA 0.646 5.116 4.470 -0.001 0.000 0.302 219 S C -0.263 174.289 174.600 -0.080 0.000 1.115 219 S CA -0.670 57.530 58.200 -0.002 0.000 1.095 219 S CB 0.189 63.392 63.200 0.004 0.000 0.987 219 S HN 0.417 nan 8.310 nan 0.000 0.474 220 I N 0.982 121.502 120.570 -0.084 0.000 3.191 220 I HA 0.762 4.932 4.170 -0.001 0.000 0.313 220 I C -0.642 175.450 176.117 -0.041 0.000 1.193 220 I CA -0.901 60.302 61.300 -0.162 0.000 0.968 220 I CB 2.136 39.933 38.000 -0.337 0.000 1.262 220 I HN 0.379 nan 8.210 nan 0.000 0.456 221 S N 0.363 116.035 115.700 -0.046 0.000 2.566 221 S HA 1.008 5.477 4.470 -0.001 0.000 0.298 221 S C -0.243 174.240 174.600 -0.195 0.000 1.083 221 S CA -0.288 57.923 58.200 0.018 0.000 0.978 221 S CB 1.756 65.024 63.200 0.113 0.000 1.073 221 S HN 1.363 nan 8.310 nan 0.000 0.491 222 G N 0.263 108.984 108.800 -0.131 0.000 2.350 222 G HA2 0.251 4.210 3.960 -0.001 0.000 0.305 222 G HA3 0.251 4.210 3.960 -0.001 0.000 0.305 222 G C 0.284 175.297 174.900 0.188 0.000 1.479 222 G CA -0.028 44.860 45.100 -0.354 0.000 0.949 222 G HN 0.779 nan 8.290 nan 0.000 0.651 223 T N -1.993 112.708 114.554 0.246 0.000 3.035 223 T HA 0.035 4.385 4.350 -0.001 0.000 0.268 223 T C 2.270 177.057 174.700 0.145 0.000 1.109 223 T CA 2.209 64.452 62.100 0.239 0.000 1.119 223 T CB 0.010 68.989 68.868 0.183 0.000 0.900 223 T HN 0.511 nan 8.240 nan 0.000 0.503 224 S N 0.941 116.715 115.700 0.122 0.000 2.419 224 S HA 0.059 4.529 4.470 -0.001 0.000 0.233 224 S C 1.724 176.381 174.600 0.094 0.000 1.016 224 S CA 1.093 59.368 58.200 0.126 0.000 0.974 224 S CB -0.363 62.969 63.200 0.221 0.000 0.786 224 S HN 0.391 nan 8.310 nan 0.000 0.492 225 M N 0.404 120.080 119.600 0.127 0.000 2.435 225 M HA 0.300 4.780 4.480 -0.001 0.000 0.265 225 M C 2.028 178.483 176.300 0.259 0.000 1.104 225 M CA 0.560 55.965 55.300 0.174 0.000 1.140 225 M CB -0.600 32.122 32.600 0.203 0.000 1.372 225 M HN 0.264 nan 8.290 nan 0.000 0.456 226 A N -0.580 122.371 122.820 0.218 0.000 1.897 226 A HA -0.087 4.233 4.320 -0.001 0.000 0.215 226 A C 2.227 179.915 177.584 0.173 0.000 1.181 226 A CA 1.971 54.120 52.037 0.187 0.000 0.620 226 A CB -1.160 17.919 19.000 0.131 0.000 0.821 226 A HN 0.416 nan 8.150 nan 0.000 0.443 227 T N 1.212 115.841 114.554 0.124 0.000 2.597 227 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 227 T C -0.235 174.514 174.700 0.082 0.000 1.053 227 T CA 1.994 64.148 62.100 0.090 0.000 1.165 227 T CB -1.364 67.550 68.868 0.077 0.000 0.863 227 T HN 0.474 nan 8.240 nan 0.000 0.427 228 P HA -0.118 nan 4.420 nan 0.000 0.219 228 P C 1.240 178.511 177.300 -0.050 0.000 1.146 228 P CA 1.309 64.403 63.100 -0.011 0.000 0.808 228 P CB -0.241 31.421 31.700 -0.064 0.000 0.779 229 H N -0.394 118.654 119.070 -0.036 0.000 2.357 229 H HA -0.061 4.495 4.556 -0.001 0.000 0.301 229 H C 1.997 177.313 175.328 -0.021 0.000 1.082 229 H CA 1.784 57.792 56.048 -0.066 0.000 1.342 229 H CB -0.457 29.251 29.762 -0.089 0.000 1.389 229 H HN 0.065 nan 8.280 nan 0.000 0.511 230 V N 0.069 120.067 119.914 0.141 0.000 2.649 230 V HA 0.067 4.186 4.120 -0.001 0.000 0.248 230 V C 2.468 178.616 176.094 0.090 0.000 1.054 230 V CA 1.356 63.722 62.300 0.110 0.000 1.073 230 V CB -0.608 31.277 31.823 0.103 0.000 0.699 230 V HN 0.338 nan 8.190 nan 0.000 0.463 231 A N 1.173 124.036 122.820 0.070 0.000 1.877 231 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 231 A C 2.412 180.032 177.584 0.061 0.000 1.186 231 A CA 2.036 54.112 52.037 0.065 0.000 0.620 231 A CB -1.621 17.412 19.000 0.054 0.000 0.822 231 A HN 0.752 nan 8.150 nan 0.000 0.443 232 G N -0.261 108.557 108.800 0.029 0.000 2.418 232 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.217 232 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.217 232 G C 1.501 176.446 174.900 0.075 0.000 1.158 232 G CA 1.245 46.355 45.100 0.017 0.000 0.771 232 G HN 0.515 nan 8.290 nan 0.000 0.545 233 L N 1.362 122.638 121.223 0.088 0.000 2.046 233 L HA 0.170 4.509 4.340 -0.001 0.000 0.208 233 L C 3.038 180.038 176.870 0.217 0.000 1.077 233 L CA 2.108 57.040 54.840 0.153 0.000 0.747 233 L CB -0.727 41.415 42.059 0.139 0.000 0.896 233 L HN 0.232 nan 8.230 nan 0.000 0.432 234 A N -0.315 122.600 122.820 0.160 0.000 1.883 234 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 234 A C 2.479 180.139 177.584 0.126 0.000 1.186 234 A CA 1.991 54.113 52.037 0.142 0.000 0.624 234 A CB -1.281 17.785 19.000 0.110 0.000 0.822 234 A HN 0.586 nan 8.150 nan 0.000 0.444 235 A N -1.483 121.409 122.820 0.120 0.000 1.908 235 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 235 A C 2.164 179.827 177.584 0.131 0.000 1.181 235 A CA 1.778 53.876 52.037 0.101 0.000 0.627 235 A CB -0.875 18.172 19.000 0.079 0.000 0.818 235 A HN 0.817 nan 8.150 nan 0.000 0.445 236 Y N 0.457 120.783 120.300 0.043 0.000 2.181 236 Y HA -0.138 4.412 4.550 -0.001 0.000 0.288 236 Y C 1.871 177.803 175.900 0.053 0.000 1.146 236 Y CA 1.895 60.028 58.100 0.055 0.000 1.164 236 Y CB -0.221 38.287 38.460 0.080 0.000 0.982 236 Y HN 0.215 nan 8.280 nan 0.000 0.515 237 L N -0.762 120.510 121.223 0.082 0.000 2.109 237 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 237 L C 2.455 179.261 176.870 -0.106 0.000 1.086 237 L CA 1.241 56.062 54.840 -0.031 0.000 0.760 237 L CB -0.444 41.676 42.059 0.102 0.000 0.910 237 L HN 0.305 nan 8.230 nan 0.000 0.437 238 M N -0.549 119.019 119.600 -0.053 0.000 2.099 238 M HA -0.175 4.305 4.480 -0.001 0.000 0.262 238 M C 2.520 178.778 176.300 -0.070 0.000 1.067 238 M CA 2.295 57.560 55.300 -0.058 0.000 1.124 238 M CB -0.479 32.114 32.600 -0.011 0.000 1.353 238 M HN 0.364 nan 8.290 nan 0.000 0.410 239 T N -0.596 113.917 114.554 -0.068 0.000 2.915 239 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 239 T C 1.584 176.214 174.700 -0.117 0.000 1.071 239 T CA 0.844 62.900 62.100 -0.073 0.000 1.132 239 T CB -0.119 68.722 68.868 -0.045 0.000 0.878 239 T HN 0.153 nan 8.240 nan 0.000 0.479 240 L N 1.334 122.445 121.223 -0.187 0.000 2.376 240 L HA 0.362 4.701 4.340 -0.001 0.000 0.219 240 L C 2.193 178.981 176.870 -0.136 0.000 1.133 240 L CA 1.224 55.947 54.840 -0.194 0.000 0.816 240 L CB -1.147 40.739 42.059 -0.288 0.000 0.933 240 L HN 0.700 nan 8.230 nan 0.000 0.449 241 G N -1.186 107.537 108.800 -0.128 0.000 2.143 241 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.248 241 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.248 241 G C 1.341 176.150 174.900 -0.151 0.000 0.991 241 G CA 0.594 45.625 45.100 -0.115 0.000 0.689 241 G HN 0.266 nan 8.290 nan 0.000 0.522 242 K N -0.694 119.575 120.400 -0.218 0.000 2.228 242 K HA 0.122 4.441 4.320 -0.001 0.000 0.202 242 K C 1.244 177.509 176.600 -0.560 0.000 1.051 242 K CA 1.424 57.503 56.287 -0.348 0.000 0.960 242 K CB 0.157 32.409 32.500 -0.413 0.000 0.743 242 K HN 0.503 nan 8.250 nan 0.000 0.458 243 T N -0.502 113.791 114.554 -0.434 0.000 2.671 243 T HA 0.295 4.645 4.350 -0.001 0.000 0.300 243 T C -1.284 173.319 174.700 -0.161 0.000 1.238 243 T CA -0.562 61.327 62.100 -0.352 0.000 1.020 243 T CB 1.719 70.298 68.868 -0.481 0.000 1.503 243 T HN 0.241 nan 8.240 nan 0.000 0.497 244 T N -1.077 113.424 114.554 -0.089 0.000 2.888 244 T HA 0.754 5.103 4.350 -0.001 0.000 0.288 244 T C 1.491 176.187 174.700 -0.007 0.000 1.063 244 T CA -0.001 62.075 62.100 -0.039 0.000 1.010 244 T CB 1.051 69.903 68.868 -0.027 0.000 1.214 244 T HN 0.734 nan 8.240 nan 0.000 0.533 245 A N 0.565 123.389 122.820 0.006 0.000 1.908 245 A HA 0.215 4.534 4.320 -0.001 0.000 0.218 245 A C 2.544 180.143 177.584 0.025 0.000 1.181 245 A CA 2.056 54.106 52.037 0.022 0.000 0.627 245 A CB -1.554 17.459 19.000 0.021 0.000 0.818 245 A HN 1.337 nan 8.150 nan 0.000 0.445 246 A N -0.270 122.560 122.820 0.017 0.000 1.969 246 A HA 0.019 4.339 4.320 -0.001 0.000 0.218 246 A C 2.137 179.740 177.584 0.032 0.000 1.169 246 A CA 2.079 54.128 52.037 0.020 0.000 0.635 246 A CB -0.473 18.535 19.000 0.013 0.000 0.810 246 A HN 1.072 nan 8.150 nan 0.000 0.445 247 S N -2.081 113.641 115.700 0.037 0.000 2.701 247 S HA 0.553 5.023 4.470 -0.001 0.000 0.242 247 S C 1.548 176.209 174.600 0.102 0.000 1.025 247 S CA 0.596 58.834 58.200 0.064 0.000 1.016 247 S CB 0.176 63.412 63.200 0.060 0.000 0.977 247 S HN 0.692 nan 8.310 nan 0.000 0.546 248 A N 1.263 124.134 122.820 0.084 0.000 1.883 248 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 248 A C 2.404 180.086 177.584 0.164 0.000 1.186 248 A CA 1.639 53.751 52.037 0.124 0.000 0.624 248 A CB -1.551 17.502 19.000 0.087 0.000 0.822 248 A HN 0.717 nan 8.150 nan 0.000 0.444 249 c N -0.407 118.262 118.600 0.115 0.000 2.413 249 c HA -0.134 4.435 4.570 -0.001 0.000 0.276 249 c C 2.907 177.062 174.090 0.107 0.000 1.236 249 c CA 1.628 58.019 56.329 0.103 0.000 1.735 249 c CB -1.165 41.388 42.510 0.072 0.000 2.031 249 c HN 0.674 nan 8.230 nan 0.000 0.474 250 R N -0.807 119.758 120.500 0.108 0.000 2.096 250 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 250 R C 2.211 178.579 176.300 0.113 0.000 1.127 250 R CA 2.118 58.276 56.100 0.097 0.000 0.968 250 R CB -1.203 29.150 30.300 0.087 0.000 0.861 250 R HN 0.754 nan 8.270 nan 0.000 0.440 251 Y N 1.118 121.446 120.300 0.047 0.000 2.242 251 Y HA -0.107 4.442 4.550 -0.001 0.000 0.291 251 Y C 2.134 178.072 175.900 0.063 0.000 1.137 251 Y CA 1.707 59.837 58.100 0.049 0.000 1.181 251 Y CB -0.184 38.302 38.460 0.043 0.000 0.989 251 Y HN -0.018 nan 8.280 nan 0.000 0.527 252 I N -0.036 120.602 120.570 0.114 0.000 2.252 252 I HA -0.307 3.863 4.170 -0.001 0.000 0.245 252 I C 2.658 178.784 176.117 0.015 0.000 1.102 252 I CA 1.223 62.564 61.300 0.068 0.000 1.385 252 I CB -0.704 37.380 38.000 0.140 0.000 1.064 252 I HN 0.319 nan 8.210 nan 0.000 0.414 253 A N 0.372 123.211 122.820 0.032 0.000 1.898 253 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 253 A C 1.956 179.538 177.584 -0.004 0.000 1.181 253 A CA 1.967 54.024 52.037 0.034 0.000 0.620 253 A CB -0.566 18.461 19.000 0.046 0.000 0.819 253 A HN 0.321 nan 8.150 nan 0.000 0.442 254 D N -0.401 119.967 120.400 -0.053 0.000 2.144 254 D HA -0.097 4.543 4.640 -0.001 0.000 0.199 254 D C 1.934 178.163 176.300 -0.117 0.000 0.984 254 D CA 1.976 55.926 54.000 -0.084 0.000 0.834 254 D CB -0.331 40.401 40.800 -0.114 0.000 0.955 254 D HN 0.615 nan 8.370 nan 0.000 0.465 255 T N -2.325 112.111 114.554 -0.196 0.000 3.105 255 T HA 0.542 4.892 4.350 -0.001 0.000 0.253 255 T C 0.813 175.554 174.700 0.068 0.000 1.047 255 T CA -0.160 61.862 62.100 -0.131 0.000 0.944 255 T CB 0.275 68.942 68.868 -0.336 0.000 1.016 255 T HN 0.070 nan 8.240 nan 0.000 0.544 256 A N 1.857 124.726 122.820 0.081 0.000 2.346 256 A HA 0.402 4.721 4.320 -0.001 0.000 0.255 256 A C 0.210 177.883 177.584 0.148 0.000 1.113 256 A CA -0.545 51.591 52.037 0.165 0.000 0.798 256 A CB -0.266 18.802 19.000 0.114 0.000 1.073 256 A HN 0.578 nan 8.150 nan 0.000 0.502 257 N N 0.763 119.518 118.700 0.091 0.000 2.411 257 N HA 0.250 4.989 4.740 -0.001 0.000 0.259 257 N C -0.722 174.786 175.510 -0.003 0.000 1.103 257 N CA -0.197 52.830 53.050 -0.039 0.000 0.954 257 N CB 0.662 39.066 38.487 -0.139 0.000 1.085 257 N HN 0.414 nan 8.380 nan 0.000 0.485 258 K N 1.301 121.696 120.400 -0.008 0.000 2.182 258 K HA 0.392 4.712 4.320 -0.001 0.000 0.262 258 K C 0.863 177.449 176.600 -0.023 0.000 0.957 258 K CA -0.784 55.501 56.287 -0.004 0.000 0.842 258 K CB 1.615 34.118 32.500 0.005 0.000 1.099 258 K HN 0.721 nan 8.250 nan 0.000 0.438 259 G N 2.412 111.193 108.800 -0.031 0.000 2.184 259 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.264 259 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.264 259 G C 0.340 175.209 174.900 -0.053 0.000 0.975 259 G CA 0.566 45.642 45.100 -0.041 0.000 0.642 259 G HN 0.619 nan 8.290 nan 0.000 0.536 260 D N 0.033 120.398 120.400 -0.059 0.000 2.224 260 D HA 0.120 4.759 4.640 -0.001 0.000 0.205 260 D C 1.737 177.989 176.300 -0.080 0.000 0.965 260 D CA 0.451 54.413 54.000 -0.062 0.000 0.852 260 D CB 0.055 40.820 40.800 -0.059 0.000 0.947 260 D HN 0.552 nan 8.370 nan 0.000 0.494 261 L N 0.690 121.840 121.223 -0.122 0.000 2.417 261 L HA 0.224 4.564 4.340 -0.001 0.000 0.268 261 L C 0.846 177.623 176.870 -0.156 0.000 1.158 261 L CA -0.436 54.299 54.840 -0.175 0.000 0.819 261 L CB 1.115 42.974 42.059 -0.334 0.000 1.112 261 L HN -0.071 nan 8.230 nan 0.000 0.458 262 S N 1.054 116.668 115.700 -0.143 0.000 2.621 262 S HA 0.411 4.881 4.470 -0.001 0.000 0.302 262 S C 0.281 174.798 174.600 -0.138 0.000 1.093 262 S CA -0.547 57.585 58.200 -0.114 0.000 1.017 262 S CB 1.675 64.828 63.200 -0.078 0.000 1.077 262 S HN 0.751 nan 8.310 nan 0.000 0.517 263 N N -0.423 118.209 118.700 -0.114 0.000 2.818 263 N HA -0.117 4.623 4.740 -0.001 0.000 0.250 263 N C -0.986 174.436 175.510 -0.147 0.000 1.108 263 N CA 0.561 53.541 53.050 -0.117 0.000 0.745 263 N CB -1.478 36.947 38.487 -0.103 0.000 1.104 263 N HN 0.655 nan 8.380 nan 0.000 0.557 264 I N 1.617 122.093 120.570 -0.157 0.000 2.322 264 I HA 0.299 4.468 4.170 -0.001 0.000 0.292 264 I C -1.461 174.593 176.117 -0.105 0.000 1.060 264 I CA -1.815 59.392 61.300 -0.154 0.000 1.309 264 I CB 0.093 37.980 38.000 -0.189 0.000 1.415 264 I HN 0.003 nan 8.210 nan 0.000 0.492 265 P HA 0.067 nan 4.420 nan 0.000 0.269 265 P C -0.245 177.061 177.300 0.009 0.000 1.209 265 P CA -0.337 62.687 63.100 -0.128 0.000 0.776 265 P CB 0.368 31.837 31.700 -0.385 0.000 0.876 266 F N 1.970 121.893 119.950 -0.045 0.000 2.602 266 F HA 0.275 4.802 4.527 -0.001 0.000 0.385 266 F C 1.561 177.380 175.800 0.032 0.000 1.063 266 F CA 2.117 60.114 58.000 -0.005 0.000 1.233 266 F CB -0.249 38.749 39.000 -0.003 0.000 1.067 266 F HN 0.648 nan 8.300 nan 0.000 0.564 267 G N 2.810 111.341 108.800 -0.448 0.000 2.195 267 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.224 267 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.224 267 G C 0.184 175.048 174.900 -0.060 0.000 0.990 267 G CA -0.010 44.956 45.100 -0.224 0.000 0.639 267 G HN 0.819 nan 8.290 nan 0.000 0.514 268 T N 1.635 116.181 114.554 -0.013 0.000 2.867 268 T HA 0.602 4.952 4.350 -0.001 0.000 0.282 268 T C 0.763 175.512 174.700 0.082 0.000 1.000 268 T CA 0.116 62.284 62.100 0.113 0.000 1.042 268 T CB 2.244 71.254 68.868 0.237 0.000 0.973 268 T HN 1.344 nan 8.240 nan 0.000 0.465 269 V N 1.829 121.831 119.914 0.146 0.000 2.963 269 V HA 0.291 4.410 4.120 -0.001 0.000 0.306 269 V C 0.368 176.557 176.094 0.158 0.000 1.077 269 V CA -0.493 61.881 62.300 0.123 0.000 1.124 269 V CB 0.239 32.142 31.823 0.134 0.000 0.987 269 V HN 0.978 nan 8.190 nan 0.000 0.487 270 N N 3.058 121.785 118.700 0.046 0.000 3.012 270 N HA 0.550 5.290 4.740 -0.001 0.000 0.270 270 N C -1.163 174.356 175.510 0.016 0.000 1.469 270 N CA -0.467 52.559 53.050 -0.042 0.000 0.928 270 N CB 0.163 38.602 38.487 -0.079 0.000 1.219 270 N HN 0.775 nan 8.380 nan 0.000 0.492 271 L N 2.121 123.414 121.223 0.117 0.000 2.381 271 L HA 0.526 4.865 4.340 -0.001 0.000 0.274 271 L C -1.177 175.804 176.870 0.185 0.000 0.988 271 L CA -1.021 53.895 54.840 0.127 0.000 0.824 271 L CB 1.947 44.086 42.059 0.133 0.000 1.263 271 L HN 0.225 nan 8.230 nan 0.000 0.410 272 L N 3.363 124.662 121.223 0.127 0.000 2.305 272 L HA 0.724 5.064 4.340 -0.001 0.000 0.284 272 L C 0.340 177.305 176.870 0.158 0.000 1.013 272 L CA -0.251 54.674 54.840 0.142 0.000 0.819 272 L CB 1.558 43.663 42.059 0.077 0.000 1.227 272 L HN 0.697 nan 8.230 nan 0.000 0.417 273 A N 4.443 127.362 122.820 0.165 0.000 2.584 273 A HA 0.246 4.566 4.320 -0.001 0.000 0.239 273 A C -1.141 176.599 177.584 0.260 0.000 1.043 273 A CA 0.626 52.769 52.037 0.177 0.000 0.756 273 A CB -0.469 18.614 19.000 0.139 0.000 0.963 273 A HN 0.768 nan 8.150 nan 0.000 0.511 274 Y N 2.886 123.242 120.300 0.093 0.000 2.399 274 Y HA 0.353 4.902 4.550 -0.001 0.000 0.327 274 Y C 0.413 176.403 175.900 0.150 0.000 1.111 274 Y CA -1.576 56.590 58.100 0.110 0.000 1.047 274 Y CB 1.201 39.712 38.460 0.086 0.000 1.259 274 Y HN 0.728 nan 8.280 nan 0.000 0.434 275 N N 3.008 121.624 118.700 -0.139 0.000 2.494 275 N HA -0.072 4.667 4.740 -0.001 0.000 0.182 275 N C -0.287 175.069 175.510 -0.257 0.000 1.076 275 N CA 1.215 54.228 53.050 -0.062 0.000 0.908 275 N CB -0.230 38.318 38.487 0.100 0.000 0.967 275 N HN 0.763 nan 8.380 nan 0.000 0.449 276 N N -0.681 117.400 118.700 -1.033 0.000 2.735 276 N HA -0.269 4.470 4.740 -0.001 0.000 0.248 276 N C -1.349 174.085 175.510 -0.127 0.000 1.083 276 N CA 0.393 53.021 53.050 -0.702 0.000 0.703 276 N CB -1.577 36.713 38.487 -0.328 0.000 1.005 276 N HN 0.522 nan 8.380 nan 0.000 0.550 277 Y N 1.452 121.696 120.300 -0.094 0.000 2.402 277 Y HA 0.195 4.744 4.550 -0.001 0.000 0.333 277 Y C 0.227 176.129 175.900 0.004 0.000 1.076 277 Y CA 0.426 58.544 58.100 0.031 0.000 1.299 277 Y CB 0.668 39.192 38.460 0.106 0.000 1.197 277 Y HN 0.040 nan 8.280 nan 0.000 0.517 278 Q N 5.305 124.704 119.800 -0.669 0.000 2.292 278 Q HA 0.531 4.871 4.340 -0.001 0.000 0.270 278 Q C -0.520 174.980 176.000 -0.833 0.000 1.024 278 Q CA -0.628 54.847 55.803 -0.547 0.000 0.768 278 Q CB 1.907 30.499 28.738 -0.243 0.000 1.250 278 Q HN 0.950 nan 8.270 nan 0.000 0.447 279 A N 0.000 122.420 122.820 -0.667 0.000 2.254 279 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 279 A CA 0.000 51.807 52.037 -0.383 0.000 0.836 279 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486