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 2jc3_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNTLEQTIGN TPLVKLQRIG PDNGSEIWVK LEGNNPAGSV KDRAALSMIV DATA SEQUENCE EAEKRGEIKP GDVLIEATSG NTGIALAMIA ALKGYRMKLL MPDNMSQERR DATA SEQUENCE AAMRAYGAEL ILVTKEQGME GARDLALAMS ERGEGKLLDQ FNNPDNPYAH DATA SEQUENCE YTTTGPEIWR QTSGRITHFV SSMGTTGTIT GVSRFLREQE KPVTIVGLQP DATA SEQUENCE EEGSSIPGIR RWPAEYMPGI FNASLVDEVL DIHQNDAENT MRELAVREGI DATA SEQUENCE FCGVSSGGAV AGALRVARAT PGAIVVAIIC DRGDRYLSTG VFGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 N N 0.181 118.885 118.700 0.006 0.000 2.551 2 N HA 0.026 4.763 4.740 -0.004 0.000 0.199 2 N C 0.004 175.520 175.510 0.011 0.000 1.277 2 N CA 0.719 53.774 53.050 0.008 0.000 0.870 2 N CB -0.555 37.936 38.487 0.007 0.000 1.028 2 N HN 0.678 nan 8.380 nan 0.000 0.452 3 T N -4.077 110.484 114.554 0.012 0.000 2.937 3 T HA 0.316 4.664 4.350 -0.004 0.000 0.283 3 T C 0.914 175.624 174.700 0.017 0.000 1.012 3 T CA -0.978 61.131 62.100 0.016 0.000 0.997 3 T CB 0.865 69.743 68.868 0.018 0.000 1.136 3 T HN -0.062 nan 8.240 nan 0.000 0.551 4 L N 0.664 121.901 121.223 0.023 0.000 2.127 4 L HA 0.024 4.361 4.340 -0.004 0.000 0.211 4 L C 2.627 179.508 176.870 0.019 0.000 1.089 4 L CA 2.186 57.042 54.840 0.027 0.000 0.757 4 L CB -1.076 41.007 42.059 0.039 0.000 0.899 4 L HN 0.981 nan 8.230 nan 0.000 0.434 5 E N -0.976 119.233 120.200 0.016 0.000 2.171 5 E HA -0.301 4.046 4.350 -0.004 0.000 0.197 5 E C 1.791 178.391 176.600 0.001 0.000 0.997 5 E CA 1.249 57.654 56.400 0.007 0.000 0.810 5 E CB 0.015 29.721 29.700 0.010 0.000 0.738 5 E HN 0.554 nan 8.360 nan 0.000 0.467 6 Q N -0.566 119.236 119.800 0.003 0.000 2.482 6 Q HA -0.018 4.320 4.340 -0.004 0.000 0.209 6 Q C 1.534 177.534 176.000 -0.001 0.000 0.961 6 Q CA 1.313 57.115 55.803 -0.002 0.000 0.945 6 Q CB 0.361 29.099 28.738 -0.000 0.000 1.012 6 Q HN 0.368 nan 8.270 nan 0.000 0.515 7 T N -3.225 111.332 114.554 0.005 0.000 3.144 7 T HA 0.284 4.632 4.350 -0.004 0.000 0.249 7 T C 0.513 175.218 174.700 0.007 0.000 1.089 7 T CA -0.173 61.932 62.100 0.009 0.000 0.989 7 T CB -0.043 68.836 68.868 0.018 0.000 0.992 7 T HN 0.016 nan 8.240 nan 0.000 0.540 8 I N 2.120 122.689 120.570 -0.003 0.000 2.396 8 I HA 0.554 4.721 4.170 -0.004 0.000 0.292 8 I C 1.224 177.330 176.117 -0.018 0.000 0.999 8 I CA 0.084 61.378 61.300 -0.010 0.000 1.310 8 I CB 0.820 38.807 38.000 -0.021 0.000 1.404 8 I HN 0.567 nan 8.210 nan 0.000 0.496 9 G N 5.196 113.989 108.800 -0.012 0.000 2.760 9 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.246 9 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.246 9 G C 0.051 174.945 174.900 -0.010 0.000 1.359 9 G CA -0.414 44.674 45.100 -0.020 0.000 0.861 9 G HN 0.793 nan 8.290 nan 0.000 0.541 10 N N -0.437 118.252 118.700 -0.017 0.000 2.727 10 N HA -0.195 4.543 4.740 -0.004 0.000 0.249 10 N C 0.847 176.365 175.510 0.012 0.000 1.048 10 N CA 2.140 55.184 53.050 -0.010 0.000 0.714 10 N CB -1.547 36.931 38.487 -0.015 0.000 0.959 10 N HN 1.758 nan 8.380 nan 0.000 0.544 11 T N -1.587 112.982 114.554 0.026 0.000 2.899 11 T HA 0.462 4.809 4.350 -0.004 0.000 0.295 11 T C -2.143 172.589 174.700 0.054 0.000 1.033 11 T CA -1.287 60.840 62.100 0.044 0.000 1.084 11 T CB 1.953 70.856 68.868 0.059 0.000 0.979 11 T HN -0.012 nan 8.240 nan 0.000 0.532 12 P HA 0.318 nan 4.420 nan 0.000 0.274 12 P C -1.031 176.335 177.300 0.110 0.000 1.231 12 P CA -0.682 62.465 63.100 0.079 0.000 0.790 12 P CB 0.624 32.370 31.700 0.075 0.000 0.951 13 L N 4.228 125.535 121.223 0.140 0.000 2.316 13 L HA 0.423 4.761 4.340 -0.004 0.000 0.280 13 L C -0.507 176.573 176.870 0.350 0.000 1.006 13 L CA -0.726 54.245 54.840 0.219 0.000 0.836 13 L CB 1.216 43.373 42.059 0.164 0.000 1.221 13 L HN 0.244 nan 8.230 nan 0.000 0.418 14 V N 1.835 121.935 119.914 0.310 0.000 2.864 14 V HA 0.636 4.753 4.120 -0.004 0.000 0.314 14 V C -0.547 175.543 176.094 -0.007 0.000 1.073 14 V CA -0.993 61.431 62.300 0.206 0.000 0.956 14 V CB 1.774 33.643 31.823 0.077 0.000 1.023 14 V HN 0.791 nan 8.190 nan 0.000 0.435 15 K N 3.114 123.221 120.400 -0.489 0.000 2.201 15 K HA 0.556 4.873 4.320 -0.004 0.000 0.278 15 K C -0.560 175.766 176.600 -0.456 0.000 1.027 15 K CA -0.716 55.001 56.287 -0.951 0.000 0.909 15 K CB 1.113 32.613 32.500 -1.668 0.000 1.062 15 K HN 0.830 nan 8.250 nan 0.000 0.465 16 L N 4.683 125.702 121.223 -0.341 0.000 2.490 16 L HA -0.032 4.305 4.340 -0.004 0.000 0.274 16 L C 1.202 177.954 176.870 -0.196 0.000 1.201 16 L CA 0.376 55.100 54.840 -0.192 0.000 0.869 16 L CB 0.702 42.683 42.059 -0.131 0.000 1.123 16 L HN 0.804 nan 8.230 nan 0.000 0.484 17 Q N 1.950 121.671 119.800 -0.132 0.000 2.392 17 Q HA 0.095 4.433 4.340 -0.004 0.000 0.219 17 Q C 1.262 177.214 176.000 -0.079 0.000 0.895 17 Q CA 0.525 56.261 55.803 -0.111 0.000 0.929 17 Q CB 0.648 29.335 28.738 -0.085 0.000 1.077 17 Q HN 0.613 nan 8.270 nan 0.000 0.532 18 R N 0.185 120.646 120.500 -0.065 0.000 2.428 18 R HA 0.261 4.598 4.340 -0.004 0.000 0.193 18 R C 1.028 177.304 176.300 -0.041 0.000 0.852 18 R CA -0.034 56.038 56.100 -0.046 0.000 1.055 18 R CB 0.496 30.776 30.300 -0.033 0.000 1.343 18 R HN 0.118 nan 8.270 nan 0.000 0.655 19 I N -0.023 120.523 120.570 -0.041 0.000 2.945 19 I HA 0.600 4.767 4.170 -0.004 0.000 0.292 19 I C 0.341 176.434 176.117 -0.040 0.000 1.093 19 I CA -0.113 61.166 61.300 -0.034 0.000 1.336 19 I CB 0.657 38.642 38.000 -0.026 0.000 1.435 19 I HN 0.247 nan 8.210 nan 0.000 0.593 20 G N 3.395 112.175 108.800 -0.033 0.000 2.697 20 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.686 20 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.686 20 G C -2.616 172.266 174.900 -0.030 0.000 1.179 20 G CA -0.695 44.385 45.100 -0.034 0.000 0.765 20 G HN 0.859 nan 8.290 nan 0.000 0.649 21 P HA 0.296 nan 4.420 nan 0.000 0.269 21 P C -0.466 176.823 177.300 -0.019 0.000 1.215 21 P CA 0.070 63.158 63.100 -0.020 0.000 0.780 21 P CB 1.033 32.722 31.700 -0.018 0.000 0.898 22 D N 0.802 121.193 120.400 -0.015 0.000 3.139 22 D HA 0.040 4.677 4.640 -0.004 0.000 0.268 22 D C 0.411 176.708 176.300 -0.006 0.000 1.322 22 D CA -0.419 53.574 54.000 -0.012 0.000 0.940 22 D CB -1.369 39.424 40.800 -0.012 0.000 1.050 22 D HN 0.397 nan 8.370 nan 0.000 0.503 23 N N -0.311 118.386 118.700 -0.004 0.000 2.338 23 N HA 0.234 4.971 4.740 -0.004 0.000 0.251 23 N C 1.103 176.618 175.510 0.008 0.000 1.199 23 N CA -0.218 52.833 53.050 0.001 0.000 0.879 23 N CB 0.827 39.314 38.487 -0.001 0.000 1.159 23 N HN 0.162 nan 8.380 nan 0.000 0.514 24 G N 0.941 109.747 108.800 0.010 0.000 2.234 24 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.260 24 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.260 24 G C 0.228 175.148 174.900 0.034 0.000 0.987 24 G CA 0.482 45.595 45.100 0.022 0.000 0.625 24 G HN 0.710 nan 8.290 nan 0.000 0.532 25 S N -0.058 115.657 115.700 0.025 0.000 2.617 25 S HA 0.687 5.154 4.470 -0.004 0.000 0.269 25 S C -0.186 174.439 174.600 0.042 0.000 1.292 25 S CA 0.063 58.284 58.200 0.036 0.000 1.010 25 S CB 1.921 65.126 63.200 0.007 0.000 0.944 25 S HN 0.533 nan 8.310 nan 0.000 0.536 26 E N 0.470 120.723 120.200 0.089 0.000 2.288 26 E HA 0.548 4.896 4.350 -0.004 0.000 0.268 26 E C -1.143 175.518 176.600 0.103 0.000 0.885 26 E CA -0.655 55.791 56.400 0.077 0.000 0.767 26 E CB 2.004 31.843 29.700 0.231 0.000 1.220 26 E HN 0.576 nan 8.360 nan 0.000 0.427 27 I N 2.126 122.671 120.570 -0.042 0.000 2.410 27 I HA 0.341 4.508 4.170 -0.004 0.000 0.286 27 I C -1.201 174.871 176.117 -0.074 0.000 1.009 27 I CA -0.671 60.641 61.300 0.020 0.000 1.111 27 I CB 0.816 38.802 38.000 -0.023 0.000 1.262 27 I HN 0.385 nan 8.210 nan 0.000 0.443 28 W N 6.180 127.495 121.300 0.025 0.000 2.606 28 W HA 0.627 5.284 4.660 -0.004 0.000 0.332 28 W C -0.438 176.101 176.519 0.033 0.000 1.052 28 W CA -0.829 56.535 57.345 0.032 0.000 1.223 28 W CB 1.716 31.202 29.460 0.044 0.000 1.383 28 W HN 0.153 nan 8.180 nan 0.000 0.524 29 V N 0.809 120.864 119.914 0.235 0.000 2.604 29 V HA 0.618 4.735 4.120 -0.004 0.000 0.305 29 V C -0.696 175.501 176.094 0.171 0.000 1.043 29 V CA -1.573 60.820 62.300 0.155 0.000 0.888 29 V CB 1.563 33.433 31.823 0.078 0.000 0.995 29 V HN 0.402 nan 8.190 nan 0.000 0.429 30 K N 4.462 124.953 120.400 0.151 0.000 2.264 30 K HA 0.536 4.853 4.320 -0.004 0.000 0.277 30 K C -0.435 176.232 176.600 0.112 0.000 1.067 30 K CA -0.440 55.935 56.287 0.147 0.000 0.900 30 K CB 0.461 33.066 32.500 0.176 0.000 1.124 30 K HN 0.853 nan 8.250 nan 0.000 0.469 31 L N 5.304 126.587 121.223 0.101 0.000 2.391 31 L HA 0.142 4.479 4.340 -0.004 0.000 0.249 31 L C 0.816 177.732 176.870 0.078 0.000 1.308 31 L CA -0.274 54.615 54.840 0.082 0.000 1.209 31 L CB 0.122 42.227 42.059 0.077 0.000 1.401 31 L HN 0.608 nan 8.230 nan 0.000 0.416 32 E N 1.696 121.945 120.200 0.082 0.000 2.409 32 E HA -0.105 4.243 4.350 -0.004 0.000 0.198 32 E C 1.951 178.594 176.600 0.072 0.000 1.024 32 E CA 0.757 57.207 56.400 0.083 0.000 0.861 32 E CB 0.228 29.988 29.700 0.099 0.000 0.788 32 E HN 0.748 nan 8.360 nan 0.000 0.521 33 G N 0.905 109.745 108.800 0.066 0.000 2.598 33 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.215 33 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.215 33 G C 1.441 176.378 174.900 0.062 0.000 1.131 33 G CA 0.056 45.194 45.100 0.063 0.000 0.785 33 G HN 0.191 nan 8.290 nan 0.000 0.539 34 N N 0.450 119.186 118.700 0.060 0.000 2.459 34 N HA -0.010 4.727 4.740 -0.004 0.000 0.181 34 N C 0.695 176.234 175.510 0.049 0.000 1.046 34 N CA -0.089 52.994 53.050 0.055 0.000 0.904 34 N CB -0.158 38.361 38.487 0.053 0.000 0.964 34 N HN 0.397 nan 8.380 nan 0.000 0.444 35 N N 0.982 119.711 118.700 0.048 0.000 2.374 35 N HA -0.039 4.698 4.740 -0.004 0.000 0.241 35 N C -1.510 174.026 175.510 0.043 0.000 1.262 35 N CA -0.832 52.241 53.050 0.038 0.000 0.880 35 N CB 0.699 39.207 38.487 0.035 0.000 1.105 35 N HN 0.109 nan 8.380 nan 0.000 0.438 36 P HA -0.264 nan 4.420 nan 0.000 0.216 36 P C 0.152 177.499 177.300 0.079 0.000 1.154 36 P CA 1.741 64.873 63.100 0.054 0.000 0.865 36 P CB 0.054 31.781 31.700 0.045 0.000 0.789 37 A N -1.398 121.458 122.820 0.060 0.000 2.415 37 A HA 0.518 4.835 4.320 -0.004 0.000 0.248 37 A C 1.472 179.104 177.584 0.080 0.000 1.299 37 A CA 0.435 52.526 52.037 0.090 0.000 0.899 37 A CB -1.004 17.995 19.000 -0.001 0.000 0.997 37 A HN 0.286 nan 8.150 nan 0.000 0.506 38 G N -0.577 108.264 108.800 0.069 0.000 2.143 38 G HA2 -0.096 3.861 3.960 -0.004 0.000 0.248 38 G HA3 -0.096 3.861 3.960 -0.004 0.000 0.248 38 G C 0.235 175.173 174.900 0.064 0.000 0.991 38 G CA 0.914 46.054 45.100 0.067 0.000 0.689 38 G HN 2.071 nan 8.290 nan 0.000 0.522 39 S N -2.798 112.936 115.700 0.057 0.000 2.588 39 S HA 0.586 5.054 4.470 -0.004 0.000 0.269 39 S C 0.710 175.350 174.600 0.067 0.000 1.157 39 S CA 0.515 58.754 58.200 0.065 0.000 0.824 39 S CB 1.391 64.628 63.200 0.063 0.000 1.126 39 S HN 1.414 nan 8.310 nan 0.000 0.464 40 V N 1.990 121.956 119.914 0.087 0.000 2.688 40 V HA -0.088 4.029 4.120 -0.004 0.000 0.256 40 V C 2.042 178.208 176.094 0.121 0.000 1.084 40 V CA 1.973 64.346 62.300 0.120 0.000 1.103 40 V CB -0.895 31.010 31.823 0.138 0.000 0.688 40 V HN 0.832 nan 8.190 nan 0.000 0.480 41 K N 0.171 120.618 120.400 0.078 0.000 2.147 41 K HA -0.152 4.165 4.320 -0.004 0.000 0.205 41 K C 1.698 178.306 176.600 0.012 0.000 1.049 41 K CA 1.536 57.852 56.287 0.049 0.000 0.936 41 K CB -0.797 31.715 32.500 0.019 0.000 0.722 41 K HN 0.534 nan 8.250 nan 0.000 0.446 42 D N 0.486 120.888 120.400 0.003 0.000 2.228 42 D HA -0.162 4.475 4.640 -0.004 0.000 0.203 42 D C 1.937 178.213 176.300 -0.040 0.000 0.988 42 D CA 0.935 54.919 54.000 -0.027 0.000 0.864 42 D CB -0.040 40.749 40.800 -0.018 0.000 0.928 42 D HN 0.237 nan 8.370 nan 0.000 0.469 43 R N 0.361 120.839 120.500 -0.037 0.000 2.066 43 R HA 0.054 4.392 4.340 -0.004 0.000 0.232 43 R C 2.278 178.495 176.300 -0.138 0.000 1.131 43 R CA 1.216 57.247 56.100 -0.115 0.000 0.955 43 R CB -0.256 29.919 30.300 -0.208 0.000 0.851 43 R HN 0.132 nan 8.270 nan 0.000 0.432 44 A N 1.358 124.127 122.820 -0.086 0.000 1.897 44 A HA -0.018 4.299 4.320 -0.004 0.000 0.215 44 A C 2.380 179.932 177.584 -0.053 0.000 1.181 44 A CA 1.404 53.408 52.037 -0.054 0.000 0.620 44 A CB -0.556 18.459 19.000 0.026 0.000 0.821 44 A HN 0.368 nan 8.150 nan 0.000 0.443 45 A N -0.103 122.684 122.820 -0.057 0.000 1.865 45 A HA -0.113 4.204 4.320 -0.004 0.000 0.217 45 A C 2.169 179.707 177.584 -0.076 0.000 1.191 45 A CA 1.880 53.873 52.037 -0.073 0.000 0.623 45 A CB -0.836 18.116 19.000 -0.081 0.000 0.826 45 A HN 0.741 nan 8.150 nan 0.000 0.444 46 L N -0.219 120.963 121.223 -0.068 0.000 1.989 46 L HA -0.154 4.184 4.340 -0.004 0.000 0.211 46 L C 2.631 179.472 176.870 -0.048 0.000 1.071 46 L CA 2.761 57.567 54.840 -0.057 0.000 0.749 46 L CB -0.850 41.178 42.059 -0.052 0.000 0.890 46 L HN 0.354 nan 8.230 nan 0.000 0.431 47 S N -1.104 114.568 115.700 -0.047 0.000 2.370 47 S HA -0.254 4.214 4.470 -0.004 0.000 0.226 47 S C 2.028 176.632 174.600 0.007 0.000 1.033 47 S CA 1.953 60.150 58.200 -0.007 0.000 1.011 47 S CB -0.289 62.907 63.200 -0.008 0.000 0.852 47 S HN 0.507 nan 8.310 nan 0.000 0.457 48 M N 0.247 119.833 119.600 -0.023 0.000 2.159 48 M HA -0.061 4.417 4.480 -0.004 0.000 0.263 48 M C 2.022 178.282 176.300 -0.066 0.000 1.063 48 M CA 1.458 56.736 55.300 -0.036 0.000 1.110 48 M CB -0.451 32.117 32.600 -0.053 0.000 1.374 48 M HN 0.373 nan 8.290 nan 0.000 0.411 49 I N -0.864 119.648 120.570 -0.098 0.000 2.277 49 I HA -0.208 3.960 4.170 -0.004 0.000 0.243 49 I C 2.345 178.416 176.117 -0.078 0.000 1.094 49 I CA 0.809 62.017 61.300 -0.154 0.000 1.393 49 I CB -0.301 37.562 38.000 -0.230 0.000 1.078 49 I HN 0.028 nan 8.210 nan 0.000 0.417 50 V N 0.931 120.828 119.914 -0.030 0.000 2.287 50 V HA -0.267 3.850 4.120 -0.004 0.000 0.248 50 V C 2.538 178.644 176.094 0.019 0.000 1.053 50 V CA 1.809 64.116 62.300 0.011 0.000 1.027 50 V CB -0.592 31.243 31.823 0.021 0.000 0.646 50 V HN 0.403 nan 8.190 nan 0.000 0.447 51 E N 0.180 120.392 120.200 0.020 0.000 2.077 51 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 51 E C 2.336 178.931 176.600 -0.009 0.000 0.989 51 E CA 1.487 57.896 56.400 0.014 0.000 0.800 51 E CB -0.637 29.072 29.700 0.015 0.000 0.746 51 E HN 0.585 nan 8.360 nan 0.000 0.452 52 A N 1.460 124.267 122.820 -0.022 0.000 1.933 52 A HA -0.211 4.106 4.320 -0.004 0.000 0.218 52 A C 2.058 179.643 177.584 0.002 0.000 1.175 52 A CA 1.516 53.539 52.037 -0.024 0.000 0.628 52 A CB -0.413 18.557 19.000 -0.050 0.000 0.814 52 A HN 0.225 nan 8.150 nan 0.000 0.444 53 E N -0.084 120.127 120.200 0.018 0.000 2.051 53 E HA -0.179 4.169 4.350 -0.004 0.000 0.192 53 E C 1.812 178.434 176.600 0.036 0.000 0.991 53 E CA 1.261 57.695 56.400 0.056 0.000 0.799 53 E CB -0.190 29.563 29.700 0.089 0.000 0.748 53 E HN 0.551 nan 8.360 nan 0.000 0.449 54 K N 0.455 120.870 120.400 0.025 0.000 2.442 54 K HA -0.077 4.241 4.320 -0.004 0.000 0.198 54 K C 1.565 178.169 176.600 0.006 0.000 1.044 54 K CA 0.620 56.918 56.287 0.017 0.000 0.948 54 K CB 0.068 32.577 32.500 0.015 0.000 0.762 54 K HN -0.004 nan 8.250 nan 0.000 0.472 55 R N -0.709 119.792 120.500 0.003 0.000 2.432 55 R HA 0.075 4.413 4.340 -0.004 0.000 0.260 55 R C 0.841 177.144 176.300 0.004 0.000 0.935 55 R CA 0.415 56.512 56.100 -0.005 0.000 1.080 55 R CB 0.878 31.169 30.300 -0.016 0.000 1.155 55 R HN 0.286 nan 8.270 nan 0.000 0.531 56 G N 1.732 110.541 108.800 0.015 0.000 2.196 56 G HA2 -0.367 3.590 3.960 -0.004 0.000 0.268 56 G HA3 -0.367 3.590 3.960 -0.004 0.000 0.268 56 G C 0.717 175.631 174.900 0.024 0.000 0.975 56 G CA 0.916 46.028 45.100 0.021 0.000 0.648 56 G HN 0.466 nan 8.290 nan 0.000 0.538 57 E N -0.293 119.918 120.200 0.019 0.000 2.153 57 E HA 0.114 4.462 4.350 -0.004 0.000 0.194 57 E C 1.484 178.107 176.600 0.039 0.000 0.988 57 E CA 1.232 57.643 56.400 0.018 0.000 0.811 57 E CB -0.030 29.672 29.700 0.003 0.000 0.746 57 E HN 0.933 nan 8.360 nan 0.000 0.466 58 I N -3.221 117.388 120.570 0.064 0.000 2.994 58 I HA 0.541 4.708 4.170 -0.004 0.000 0.306 58 I C -1.049 175.181 176.117 0.187 0.000 1.195 58 I CA -1.325 60.056 61.300 0.134 0.000 1.001 58 I CB 2.187 40.268 38.000 0.136 0.000 1.244 58 I HN -0.374 nan 8.210 nan 0.000 0.437 59 K N 1.966 122.501 120.400 0.226 0.000 2.536 59 K HA 0.558 4.875 4.320 -0.004 0.000 0.269 59 K C -2.921 173.613 176.600 -0.111 0.000 0.965 59 K CA -1.897 54.450 56.287 0.099 0.000 0.860 59 K CB 2.118 34.630 32.500 0.021 0.000 1.423 59 K HN 0.334 nan 8.250 nan 0.000 0.438 60 P HA -0.013 nan 4.420 nan 0.000 0.265 60 P C 0.693 177.726 177.300 -0.445 0.000 1.187 60 P CA 1.401 64.006 63.100 -0.825 0.000 0.766 60 P CB 0.376 31.799 31.700 -0.462 0.000 0.820 61 G N 1.478 110.024 108.800 -0.423 0.000 2.254 61 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.225 61 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.225 61 G C 0.107 174.983 174.900 -0.041 0.000 1.003 61 G CA -0.242 44.764 45.100 -0.157 0.000 0.622 61 G HN 0.503 nan 8.290 nan 0.000 0.507 62 D N 0.330 120.744 120.400 0.024 0.000 2.363 62 D HA 0.461 5.098 4.640 -0.004 0.000 0.240 62 D C 0.689 177.106 176.300 0.195 0.000 1.236 62 D CA 0.045 54.135 54.000 0.150 0.000 0.927 62 D CB 1.414 42.349 40.800 0.225 0.000 1.150 62 D HN 0.209 nan 8.370 nan 0.000 0.458 63 V N 1.755 121.744 119.914 0.125 0.000 2.481 63 V HA 0.245 4.363 4.120 -0.004 0.000 0.286 63 V C -0.123 176.016 176.094 0.076 0.000 1.042 63 V CA -0.643 61.715 62.300 0.096 0.000 0.928 63 V CB 1.331 33.189 31.823 0.059 0.000 0.986 63 V HN 0.245 nan 8.190 nan 0.000 0.462 64 L N 6.005 127.260 121.223 0.053 0.000 2.346 64 L HA 0.653 4.990 4.340 -0.004 0.000 0.274 64 L C -0.316 176.555 176.870 0.002 0.000 1.007 64 L CA -0.209 54.628 54.840 -0.004 0.000 0.818 64 L CB 1.701 43.719 42.059 -0.069 0.000 1.284 64 L HN 0.459 nan 8.230 nan 0.000 0.424 65 I N 1.877 122.444 120.570 -0.005 0.000 2.608 65 I HA 0.648 4.815 4.170 -0.004 0.000 0.295 65 I C -0.817 175.300 176.117 0.001 0.000 1.049 65 I CA -0.677 60.626 61.300 0.005 0.000 1.063 65 I CB 2.446 40.455 38.000 0.015 0.000 1.248 65 I HN 0.524 nan 8.210 nan 0.000 0.424 66 E N 3.680 123.885 120.200 0.010 0.000 2.378 66 E HA 0.655 5.003 4.350 -0.004 0.000 0.283 66 E C -1.733 174.885 176.600 0.031 0.000 0.979 66 E CA -0.555 55.853 56.400 0.015 0.000 0.795 66 E CB 1.928 31.623 29.700 -0.009 0.000 1.221 66 E HN 0.689 nan 8.360 nan 0.000 0.428 67 A N 2.943 125.796 122.820 0.055 0.000 2.260 67 A HA 0.776 5.094 4.320 -0.004 0.000 0.308 67 A C -0.171 177.462 177.584 0.082 0.000 1.254 67 A CA 0.486 52.565 52.037 0.069 0.000 0.874 67 A CB 0.923 19.976 19.000 0.088 0.000 1.153 67 A HN 0.588 nan 8.150 nan 0.000 0.527 68 T N 0.098 114.690 114.554 0.064 0.000 2.672 68 T HA 0.429 4.776 4.350 -0.004 0.000 0.302 68 T C -0.215 174.510 174.700 0.042 0.000 1.863 68 T CA 0.405 62.542 62.100 0.062 0.000 0.979 68 T CB 0.256 69.145 68.868 0.035 0.000 1.905 68 T HN 1.860 nan 8.240 nan 0.000 0.507 69 S N -0.500 115.222 115.700 0.037 0.000 2.933 69 S HA 0.445 4.913 4.470 -0.004 0.000 0.236 69 S C 0.648 175.258 174.600 0.015 0.000 0.836 69 S CA 0.393 58.608 58.200 0.025 0.000 1.298 69 S CB -0.138 63.077 63.200 0.025 0.000 1.243 69 S HN 1.207 nan 8.310 nan 0.000 0.607 70 G N 2.143 110.953 108.800 0.017 0.000 3.099 70 G HA2 0.410 4.367 3.960 -0.004 0.000 0.151 70 G HA3 0.410 4.367 3.960 -0.004 0.000 0.151 70 G C 0.528 175.430 174.900 0.003 0.000 1.265 70 G CA -0.363 44.740 45.100 0.006 0.000 0.981 70 G HN 0.171 nan 8.290 nan 0.000 0.601 71 N N 0.025 118.729 118.700 0.007 0.000 2.205 71 N HA -0.112 4.625 4.740 -0.004 0.000 0.186 71 N C 2.268 177.775 175.510 -0.005 0.000 1.015 71 N CA 1.672 54.727 53.050 0.009 0.000 0.862 71 N CB -0.470 38.035 38.487 0.029 0.000 0.986 71 N HN 0.370 nan 8.380 nan 0.000 0.429 72 T N 0.061 114.609 114.554 -0.009 0.000 2.746 72 T HA -0.083 4.264 4.350 -0.004 0.000 0.267 72 T C 1.913 176.591 174.700 -0.037 0.000 1.039 72 T CA 1.438 63.518 62.100 -0.033 0.000 1.142 72 T CB -0.658 68.175 68.868 -0.057 0.000 0.866 72 T HN 0.396 nan 8.240 nan 0.000 0.444 73 G N 1.429 110.219 108.800 -0.018 0.000 2.459 73 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.217 73 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.217 73 G C 1.533 176.417 174.900 -0.027 0.000 1.183 73 G CA 0.662 45.754 45.100 -0.013 0.000 0.776 73 G HN 0.486 nan 8.290 nan 0.000 0.552 74 I N 1.509 122.071 120.570 -0.013 0.000 2.127 74 I HA -0.251 3.916 4.170 -0.004 0.000 0.241 74 I C 3.335 179.353 176.117 -0.165 0.000 1.075 74 I CA 1.206 62.494 61.300 -0.019 0.000 1.334 74 I CB -0.313 37.711 38.000 0.040 0.000 1.040 74 I HN 0.260 nan 8.210 nan 0.000 0.405 75 A N 0.723 123.471 122.820 -0.119 0.000 1.902 75 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 75 A C 2.300 179.778 177.584 -0.175 0.000 1.181 75 A CA 1.510 53.458 52.037 -0.147 0.000 0.623 75 A CB -0.799 18.156 19.000 -0.076 0.000 0.818 75 A HN 0.395 nan 8.150 nan 0.000 0.443 76 L N -1.013 120.131 121.223 -0.132 0.000 2.072 76 L HA -0.119 4.218 4.340 -0.004 0.000 0.205 76 L C 3.109 179.896 176.870 -0.138 0.000 1.079 76 L CA 0.895 55.663 54.840 -0.120 0.000 0.752 76 L CB -0.542 41.467 42.059 -0.085 0.000 0.906 76 L HN 0.417 nan 8.230 nan 0.000 0.436 77 A N -0.245 122.488 122.820 -0.146 0.000 1.917 77 A HA -0.283 4.034 4.320 -0.004 0.000 0.219 77 A C 2.347 179.749 177.584 -0.303 0.000 1.182 77 A CA 2.044 54.005 52.037 -0.126 0.000 0.633 77 A CB -0.562 18.426 19.000 -0.020 0.000 0.819 77 A HN 0.382 nan 8.150 nan 0.000 0.448 78 M N -0.163 119.026 119.600 -0.685 0.000 2.077 78 M HA -0.088 4.389 4.480 -0.004 0.000 0.261 78 M C 1.849 177.986 176.300 -0.273 0.000 1.070 78 M CA 1.819 56.620 55.300 -0.832 0.000 1.125 78 M CB -0.661 31.395 32.600 -0.908 0.000 1.339 78 M HN 0.350 nan 8.290 nan 0.000 0.409 79 I N 0.949 121.405 120.570 -0.189 0.000 2.423 79 I HA -0.215 3.953 4.170 -0.004 0.000 0.254 79 I C 2.591 178.711 176.117 0.004 0.000 1.151 79 I CA 1.389 62.643 61.300 -0.076 0.000 1.421 79 I CB -1.819 36.131 38.000 -0.083 0.000 1.079 79 I HN 0.298 nan 8.210 nan 0.000 0.431 80 A N 0.750 123.570 122.820 -0.000 0.000 1.897 80 A HA 0.026 4.343 4.320 -0.004 0.000 0.215 80 A C 2.577 180.239 177.584 0.129 0.000 1.181 80 A CA 1.463 53.571 52.037 0.119 0.000 0.620 80 A CB -0.609 18.444 19.000 0.089 0.000 0.821 80 A HN 0.375 nan 8.150 nan 0.000 0.443 81 A N -0.452 122.418 122.820 0.084 0.000 1.930 81 A HA 0.012 4.329 4.320 -0.004 0.000 0.217 81 A C 2.115 179.755 177.584 0.092 0.000 1.175 81 A CA 1.661 53.765 52.037 0.111 0.000 0.627 81 A CB -0.553 18.564 19.000 0.195 0.000 0.815 81 A HN 0.665 nan 8.150 nan 0.000 0.443 82 L N -0.478 120.791 121.223 0.076 0.000 2.027 82 L HA -0.041 4.296 4.340 -0.004 0.000 0.206 82 L C 1.896 178.806 176.870 0.067 0.000 1.074 82 L CA 2.171 57.050 54.840 0.065 0.000 0.745 82 L CB -0.319 41.765 42.059 0.042 0.000 0.898 82 L HN 0.282 nan 8.230 nan 0.000 0.433 83 K N -0.822 119.641 120.400 0.106 0.000 2.393 83 K HA 0.315 4.632 4.320 -0.004 0.000 0.193 83 K C 0.719 177.331 176.600 0.021 0.000 1.026 83 K CA 0.564 56.924 56.287 0.121 0.000 1.064 83 K CB 0.259 32.914 32.500 0.258 0.000 0.833 83 K HN 0.511 nan 8.250 nan 0.000 0.521 84 G N 1.219 110.030 108.800 0.018 0.000 2.164 84 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.212 84 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.212 84 G C -0.589 174.164 174.900 -0.245 0.000 1.031 84 G CA -0.350 44.683 45.100 -0.112 0.000 0.730 84 G HN 0.185 nan 8.290 nan 0.000 0.501 85 Y N -0.778 119.526 120.300 0.006 0.000 2.534 85 Y HA 0.733 5.280 4.550 -0.004 0.000 0.329 85 Y C 1.099 177.004 175.900 0.009 0.000 1.154 85 Y CA -1.011 57.092 58.100 0.005 0.000 1.192 85 Y CB 1.165 39.624 38.460 -0.001 0.000 1.275 85 Y HN 0.116 nan 8.280 nan 0.000 0.491 86 R N 1.675 122.297 120.500 0.203 0.000 2.207 86 R HA 0.422 4.759 4.340 -0.004 0.000 0.334 86 R C -1.064 175.299 176.300 0.106 0.000 1.013 86 R CA -0.490 55.679 56.100 0.116 0.000 0.858 86 R CB 0.772 31.122 30.300 0.082 0.000 1.094 86 R HN 0.491 nan 8.270 nan 0.000 0.457 87 M N 2.676 122.323 119.600 0.079 0.000 2.268 87 M HA 0.314 4.791 4.480 -0.004 0.000 0.344 87 M C -1.160 175.164 176.300 0.041 0.000 1.106 87 M CA -0.095 55.235 55.300 0.050 0.000 1.010 87 M CB 1.246 33.867 32.600 0.035 0.000 1.649 87 M HN 0.269 nan 8.290 nan 0.000 0.443 88 K N 5.804 126.223 120.400 0.031 0.000 2.376 88 K HA 0.636 4.954 4.320 -0.004 0.000 0.257 88 K C -1.611 175.003 176.600 0.024 0.000 0.939 88 K CA -0.533 55.772 56.287 0.029 0.000 0.809 88 K CB 1.657 34.174 32.500 0.029 0.000 1.121 88 K HN 0.671 nan 8.250 nan 0.000 0.425 89 L N 4.420 125.658 121.223 0.026 0.000 2.349 89 L HA 0.430 4.768 4.340 -0.004 0.000 0.278 89 L C -1.045 175.842 176.870 0.029 0.000 0.996 89 L CA -1.166 53.689 54.840 0.025 0.000 0.825 89 L CB 1.108 43.182 42.059 0.025 0.000 1.243 89 L HN 0.297 nan 8.230 nan 0.000 0.412 90 L N 5.500 126.743 121.223 0.032 0.000 2.295 90 L HA 0.691 5.028 4.340 -0.004 0.000 0.285 90 L C 0.004 176.896 176.870 0.038 0.000 1.035 90 L CA 0.048 54.908 54.840 0.034 0.000 0.806 90 L CB 1.508 43.588 42.059 0.036 0.000 1.214 90 L HN 0.614 nan 8.230 nan 0.000 0.426 91 M N 2.326 121.946 119.600 0.033 0.000 2.643 91 M HA 0.636 5.113 4.480 -0.004 0.000 0.276 91 M C -3.016 173.299 176.300 0.026 0.000 1.200 91 M CA -1.666 53.653 55.300 0.032 0.000 0.863 91 M CB 2.499 35.117 32.600 0.030 0.000 1.711 91 M HN 0.099 nan 8.290 nan 0.000 0.492 92 P HA 0.110 nan 4.420 nan 0.000 0.272 92 P C -0.522 176.786 177.300 0.015 0.000 1.223 92 P CA 0.174 63.285 63.100 0.017 0.000 0.784 92 P CB 0.196 31.904 31.700 0.014 0.000 0.923 93 D N 0.164 120.571 120.400 0.012 0.000 2.355 93 D HA -0.109 4.528 4.640 -0.004 0.000 0.253 93 D C 0.221 176.527 176.300 0.009 0.000 1.187 93 D CA 0.212 54.219 54.000 0.011 0.000 0.900 93 D CB -1.446 39.360 40.800 0.010 0.000 0.915 93 D HN 0.301 nan 8.370 nan 0.000 0.516 94 N N -0.396 118.309 118.700 0.008 0.000 2.401 94 N HA 0.076 4.813 4.740 -0.004 0.000 0.264 94 N C -0.408 175.106 175.510 0.005 0.000 1.238 94 N CA -0.498 52.556 53.050 0.006 0.000 0.889 94 N CB 0.196 38.685 38.487 0.004 0.000 1.196 94 N HN -0.032 nan 8.380 nan 0.000 0.511 95 M N 1.143 120.747 119.600 0.007 0.000 2.188 95 M HA 0.263 4.740 4.480 -0.004 0.000 0.357 95 M C 0.565 176.867 176.300 0.004 0.000 1.204 95 M CA -0.589 54.714 55.300 0.006 0.000 1.095 95 M CB 1.122 33.727 32.600 0.009 0.000 1.604 95 M HN 0.360 nan 8.290 nan 0.000 0.464 96 S N 2.942 118.643 115.700 0.002 0.000 2.580 96 S HA 0.031 4.499 4.470 -0.004 0.000 0.261 96 S C 1.006 175.607 174.600 0.002 0.000 1.366 96 S CA -0.235 57.966 58.200 0.002 0.000 0.996 96 S CB 0.876 64.076 63.200 -0.001 0.000 0.902 96 S HN 0.626 nan 8.310 nan 0.000 0.566 97 Q N 1.173 120.975 119.800 0.003 0.000 1.990 97 Q HA -0.096 4.242 4.340 -0.004 0.000 0.200 97 Q C 2.261 178.262 176.000 0.001 0.000 0.980 97 Q CA 1.993 57.798 55.803 0.003 0.000 0.832 97 Q CB -0.886 27.854 28.738 0.003 0.000 0.897 97 Q HN 0.904 nan 8.270 nan 0.000 0.427 98 E N 0.433 120.633 120.200 -0.001 0.000 2.114 98 E HA -0.241 4.107 4.350 -0.004 0.000 0.199 98 E C 2.122 178.718 176.600 -0.007 0.000 1.008 98 E CA 1.068 57.466 56.400 -0.004 0.000 0.810 98 E CB -0.150 29.547 29.700 -0.004 0.000 0.739 98 E HN 0.190 nan 8.360 nan 0.000 0.456 99 R N 1.000 121.494 120.500 -0.009 0.000 2.081 99 R HA -0.159 4.178 4.340 -0.004 0.000 0.235 99 R C 2.440 178.742 176.300 0.003 0.000 1.131 99 R CA 1.874 57.967 56.100 -0.012 0.000 0.960 99 R CB -0.024 30.267 30.300 -0.014 0.000 0.856 99 R HN 0.145 nan 8.270 nan 0.000 0.436 100 R N -0.792 119.712 120.500 0.008 0.000 2.161 100 R HA 0.163 4.501 4.340 -0.004 0.000 0.213 100 R C 2.058 178.371 176.300 0.022 0.000 1.055 100 R CA 0.884 56.995 56.100 0.018 0.000 0.996 100 R CB -0.287 30.023 30.300 0.016 0.000 0.901 100 R HN 0.112 nan 8.270 nan 0.000 0.456 101 A N 2.139 124.965 122.820 0.011 0.000 1.908 101 A HA -0.045 4.272 4.320 -0.004 0.000 0.218 101 A C 2.524 180.114 177.584 0.011 0.000 1.181 101 A CA 1.611 53.651 52.037 0.005 0.000 0.627 101 A CB -0.721 18.276 19.000 -0.005 0.000 0.818 101 A HN 0.490 nan 8.150 nan 0.000 0.445 102 A N -1.065 121.768 122.820 0.022 0.000 2.024 102 A HA -0.094 4.223 4.320 -0.004 0.000 0.220 102 A C 2.172 179.838 177.584 0.136 0.000 1.164 102 A CA 1.890 53.959 52.037 0.053 0.000 0.643 102 A CB -0.436 18.591 19.000 0.045 0.000 0.806 102 A HN 0.572 nan 8.150 nan 0.000 0.451 103 M N -2.357 117.309 119.600 0.111 0.000 2.556 103 M HA 0.098 4.575 4.480 -0.004 0.000 0.264 103 M C 2.252 178.641 176.300 0.149 0.000 1.163 103 M CA 0.524 55.916 55.300 0.154 0.000 1.186 103 M CB 0.008 32.660 32.600 0.085 0.000 1.321 103 M HN 0.243 nan 8.290 nan 0.000 0.485 104 R N 0.522 121.069 120.500 0.080 0.000 2.152 104 R HA -0.028 4.310 4.340 -0.004 0.000 0.232 104 R C 2.208 178.531 176.300 0.037 0.000 1.117 104 R CA 1.251 57.385 56.100 0.057 0.000 0.981 104 R CB -0.385 29.932 30.300 0.029 0.000 0.870 104 R HN 0.345 nan 8.270 nan 0.000 0.451 105 A N 0.240 123.055 122.820 -0.009 0.000 1.986 105 A HA -0.185 4.133 4.320 -0.004 0.000 0.220 105 A C 1.313 178.800 177.584 -0.162 0.000 1.171 105 A CA 1.211 53.171 52.037 -0.127 0.000 0.640 105 A CB -0.533 18.318 19.000 -0.248 0.000 0.811 105 A HN 0.385 nan 8.150 nan 0.000 0.451 106 Y N -0.742 119.565 120.300 0.012 0.000 2.462 106 Y HA 0.331 4.879 4.550 -0.004 0.000 0.293 106 Y C 1.782 177.693 175.900 0.019 0.000 1.195 106 Y CA 0.410 58.520 58.100 0.016 0.000 1.276 106 Y CB -0.063 38.408 38.460 0.018 0.000 1.082 106 Y HN 0.458 nan 8.280 nan 0.000 0.514 107 G N -0.030 108.845 108.800 0.125 0.000 2.143 107 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.249 107 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.249 107 G C 0.413 175.365 174.900 0.088 0.000 0.981 107 G CA -0.049 45.103 45.100 0.088 0.000 0.665 107 G HN 0.615 nan 8.290 nan 0.000 0.528 108 A N -0.314 122.568 122.820 0.104 0.000 2.366 108 A HA 0.615 4.932 4.320 -0.004 0.000 0.249 108 A C 0.515 178.133 177.584 0.057 0.000 1.084 108 A CA 0.491 52.574 52.037 0.078 0.000 0.794 108 A CB 0.455 19.501 19.000 0.077 0.000 1.034 108 A HN 0.593 nan 8.150 nan 0.000 0.491 109 E N 1.368 121.597 120.200 0.047 0.000 2.109 109 E HA 0.449 4.797 4.350 -0.004 0.000 0.278 109 E C -1.276 175.344 176.600 0.034 0.000 0.954 109 E CA -0.308 56.114 56.400 0.038 0.000 0.779 109 E CB 0.484 30.205 29.700 0.035 0.000 1.093 109 E HN 0.577 nan 8.360 nan 0.000 0.401 110 L N 6.385 127.626 121.223 0.031 0.000 2.264 110 L HA 0.411 4.748 4.340 -0.004 0.000 0.289 110 L C 0.038 176.922 176.870 0.025 0.000 1.044 110 L CA -0.556 54.301 54.840 0.028 0.000 0.807 110 L CB 0.908 42.984 42.059 0.027 0.000 1.192 110 L HN 0.534 nan 8.230 nan 0.000 0.425 111 I N 5.224 125.809 120.570 0.025 0.000 2.347 111 I HA 0.252 4.419 4.170 -0.004 0.000 0.283 111 I C -0.010 176.120 176.117 0.023 0.000 1.058 111 I CA -0.317 60.997 61.300 0.023 0.000 1.202 111 I CB 0.813 38.828 38.000 0.024 0.000 1.386 111 I HN 0.423 nan 8.210 nan 0.000 0.475 112 L N 6.989 128.224 121.223 0.020 0.000 2.371 112 L HA 0.461 4.798 4.340 -0.004 0.000 0.272 112 L C 0.331 177.212 176.870 0.018 0.000 1.124 112 L CA -0.595 54.256 54.840 0.019 0.000 0.816 112 L CB 0.978 43.047 42.059 0.016 0.000 1.129 112 L HN 0.370 nan 8.230 nan 0.000 0.448 113 V N -1.090 118.835 119.914 0.018 0.000 3.166 113 V HA 0.680 4.798 4.120 -0.004 0.000 0.317 113 V C 0.323 176.426 176.094 0.014 0.000 1.136 113 V CA -0.727 61.583 62.300 0.017 0.000 1.035 113 V CB 1.590 33.425 31.823 0.020 0.000 1.110 113 V HN 0.840 nan 8.190 nan 0.000 0.450 114 T N -1.633 112.928 114.554 0.012 0.000 2.828 114 T HA 0.270 4.617 4.350 -0.004 0.000 0.290 114 T C 0.883 175.588 174.700 0.009 0.000 1.019 114 T CA 0.386 62.492 62.100 0.010 0.000 1.031 114 T CB 1.006 69.878 68.868 0.008 0.000 1.001 114 T HN 1.005 nan 8.240 nan 0.000 0.531 115 K N 0.449 120.853 120.400 0.006 0.000 2.063 115 K HA -0.187 4.131 4.320 -0.004 0.000 0.208 115 K C 1.940 178.542 176.600 0.003 0.000 1.048 115 K CA 1.735 58.025 56.287 0.004 0.000 0.928 115 K CB -0.218 32.284 32.500 0.002 0.000 0.713 115 K HN 0.686 nan 8.250 nan 0.000 0.442 116 E N 1.022 121.224 120.200 0.003 0.000 2.049 116 E HA -0.236 4.111 4.350 -0.004 0.000 0.198 116 E C 2.086 178.688 176.600 0.003 0.000 1.007 116 E CA 1.783 58.184 56.400 0.001 0.000 0.809 116 E CB -0.259 29.442 29.700 0.002 0.000 0.749 116 E HN 0.410 nan 8.360 nan 0.000 0.450 117 Q N -0.023 119.781 119.800 0.007 0.000 2.181 117 Q HA -0.041 4.296 4.340 -0.004 0.000 0.205 117 Q C 1.200 177.207 176.000 0.011 0.000 0.980 117 Q CA 0.702 56.511 55.803 0.010 0.000 0.862 117 Q CB -0.397 28.348 28.738 0.013 0.000 0.905 117 Q HN 0.340 nan 8.270 nan 0.000 0.429 118 G N 0.402 109.208 108.800 0.010 0.000 2.649 118 G HA2 -0.380 3.577 3.960 -0.004 0.000 0.281 118 G HA3 -0.380 3.577 3.960 -0.004 0.000 0.281 118 G C 0.502 175.413 174.900 0.020 0.000 1.325 118 G CA 0.344 45.450 45.100 0.011 0.000 0.916 118 G HN 0.276 nan 8.290 nan 0.000 0.562 119 M N -1.180 118.433 119.600 0.022 0.000 2.149 119 M HA -0.113 4.365 4.480 -0.004 0.000 0.261 119 M C 2.350 178.677 176.300 0.045 0.000 1.064 119 M CA 2.313 57.636 55.300 0.039 0.000 1.102 119 M CB -0.319 32.306 32.600 0.041 0.000 1.369 119 M HN 0.623 nan 8.290 nan 0.000 0.408 120 E N 0.217 120.436 120.200 0.031 0.000 2.150 120 E HA -0.065 4.283 4.350 -0.004 0.000 0.193 120 E C 1.916 178.537 176.600 0.035 0.000 0.985 120 E CA 1.399 57.819 56.400 0.034 0.000 0.814 120 E CB -0.541 29.172 29.700 0.022 0.000 0.752 120 E HN 0.465 nan 8.360 nan 0.000 0.466 121 G N 0.456 109.273 108.800 0.028 0.000 2.433 121 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.216 121 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.216 121 G C 1.720 176.640 174.900 0.033 0.000 1.186 121 G CA 1.261 46.377 45.100 0.026 0.000 0.779 121 G HN 0.426 nan 8.290 nan 0.000 0.543 122 A N 0.816 123.659 122.820 0.037 0.000 1.883 122 A HA -0.093 4.224 4.320 -0.004 0.000 0.217 122 A C 2.494 180.110 177.584 0.053 0.000 1.186 122 A CA 1.824 53.887 52.037 0.043 0.000 0.624 122 A CB -0.418 18.610 19.000 0.048 0.000 0.822 122 A HN 0.240 nan 8.150 nan 0.000 0.444 123 R N 0.058 120.598 120.500 0.066 0.000 2.103 123 R HA -0.151 4.186 4.340 -0.004 0.000 0.242 123 R C 1.628 177.964 176.300 0.060 0.000 1.142 123 R CA 1.725 57.872 56.100 0.079 0.000 0.960 123 R CB -0.921 29.434 30.300 0.091 0.000 0.858 123 R HN 0.586 nan 8.270 nan 0.000 0.439 124 D N 0.838 121.267 120.400 0.048 0.000 2.077 124 D HA -0.136 4.502 4.640 -0.004 0.000 0.196 124 D C 2.034 178.354 176.300 0.033 0.000 0.986 124 D CA 0.623 54.645 54.000 0.038 0.000 0.829 124 D CB -0.496 40.322 40.800 0.031 0.000 0.983 124 D HN 0.093 nan 8.370 nan 0.000 0.453 125 L N 0.695 121.937 121.223 0.032 0.000 2.013 125 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 125 L C 2.274 179.162 176.870 0.029 0.000 1.073 125 L CA 1.689 56.545 54.840 0.028 0.000 0.753 125 L CB -0.262 41.813 42.059 0.027 0.000 0.890 125 L HN -0.023 nan 8.230 nan 0.000 0.432 126 A N -0.420 122.421 122.820 0.035 0.000 1.908 126 A HA -0.268 4.049 4.320 -0.004 0.000 0.218 126 A C 2.106 179.710 177.584 0.032 0.000 1.181 126 A CA 1.916 53.974 52.037 0.035 0.000 0.627 126 A CB -0.799 18.227 19.000 0.044 0.000 0.818 126 A HN 0.461 nan 8.150 nan 0.000 0.445 127 L N -0.392 120.853 121.223 0.036 0.000 2.141 127 L HA 0.001 4.338 4.340 -0.004 0.000 0.209 127 L C 2.637 179.521 176.870 0.025 0.000 1.094 127 L CA 1.903 56.761 54.840 0.031 0.000 0.763 127 L CB -0.837 41.242 42.059 0.034 0.000 0.908 127 L HN 0.358 nan 8.230 nan 0.000 0.437 128 A N -0.332 122.503 122.820 0.024 0.000 1.865 128 A HA -0.278 4.040 4.320 -0.004 0.000 0.217 128 A C 2.263 179.858 177.584 0.018 0.000 1.191 128 A CA 2.416 54.465 52.037 0.020 0.000 0.623 128 A CB -0.604 18.407 19.000 0.019 0.000 0.826 128 A HN 0.519 nan 8.150 nan 0.000 0.444 129 M N -0.782 118.829 119.600 0.020 0.000 2.080 129 M HA -0.160 4.317 4.480 -0.004 0.000 0.260 129 M C 2.537 178.848 176.300 0.018 0.000 1.068 129 M CA 1.843 57.154 55.300 0.019 0.000 1.109 129 M CB -0.548 32.064 32.600 0.021 0.000 1.342 129 M HN 0.519 nan 8.290 nan 0.000 0.405 130 S N 0.377 116.088 115.700 0.019 0.000 2.359 130 S HA -0.204 4.263 4.470 -0.004 0.000 0.223 130 S C 1.726 176.334 174.600 0.014 0.000 1.039 130 S CA 1.858 60.068 58.200 0.016 0.000 1.042 130 S CB -0.215 62.995 63.200 0.017 0.000 0.915 130 S HN 0.506 nan 8.310 nan 0.000 0.439 131 E N 0.390 120.598 120.200 0.014 0.000 2.072 131 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 131 E C 2.415 179.022 176.600 0.011 0.000 0.985 131 E CA 1.082 57.489 56.400 0.012 0.000 0.801 131 E CB -0.234 29.474 29.700 0.012 0.000 0.750 131 E HN 0.540 nan 8.360 nan 0.000 0.452 132 R N 0.139 120.647 120.500 0.012 0.000 2.081 132 R HA -0.123 4.214 4.340 -0.004 0.000 0.235 132 R C 1.091 177.398 176.300 0.012 0.000 1.131 132 R CA 1.804 57.911 56.100 0.012 0.000 0.960 132 R CB -0.002 30.306 30.300 0.013 0.000 0.856 132 R HN 0.278 nan 8.270 nan 0.000 0.436 133 G N -0.209 108.599 108.800 0.014 0.000 2.155 133 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.130 133 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.130 133 G C 0.136 175.046 174.900 0.017 0.000 1.027 133 G CA 0.144 45.253 45.100 0.014 0.000 0.705 133 G HN 0.468 nan 8.290 nan 0.000 0.496 134 E N 0.065 120.275 120.200 0.018 0.000 2.482 134 E HA 0.398 4.745 4.350 -0.004 0.000 0.196 134 E C 1.214 177.828 176.600 0.024 0.000 1.047 134 E CA 0.572 56.984 56.400 0.020 0.000 0.869 134 E CB 0.512 30.224 29.700 0.020 0.000 0.836 134 E HN 1.087 nan 8.360 nan 0.000 0.520 135 G N 1.340 110.154 108.800 0.024 0.000 2.376 135 G HA2 0.114 4.071 3.960 -0.004 0.000 0.302 135 G HA3 0.114 4.071 3.960 -0.004 0.000 0.302 135 G C -1.705 173.206 174.900 0.018 0.000 1.586 135 G CA -1.171 43.944 45.100 0.027 0.000 0.907 135 G HN -0.069 nan 8.290 nan 0.000 0.655 136 K N 0.764 121.173 120.400 0.014 0.000 2.378 136 K HA 0.501 4.818 4.320 -0.004 0.000 0.288 136 K C 0.019 176.612 176.600 -0.011 0.000 1.057 136 K CA -0.515 55.771 56.287 -0.001 0.000 0.971 136 K CB 0.726 33.219 32.500 -0.011 0.000 0.975 136 K HN 0.565 nan 8.250 nan 0.000 0.475 137 L N 5.839 127.059 121.223 -0.004 0.000 2.331 137 L HA 0.209 4.546 4.340 -0.004 0.000 0.278 137 L C 0.247 177.108 176.870 -0.014 0.000 1.106 137 L CA 0.337 55.176 54.840 -0.002 0.000 0.824 137 L CB 0.624 42.690 42.059 0.012 0.000 1.142 137 L HN 0.881 nan 8.230 nan 0.000 0.443 138 L N 2.125 123.334 121.223 -0.023 0.000 2.202 138 L HA 0.123 4.460 4.340 -0.004 0.000 0.205 138 L C 0.311 177.167 176.870 -0.023 0.000 1.083 138 L CA 0.264 55.082 54.840 -0.037 0.000 0.790 138 L CB -0.253 41.771 42.059 -0.060 0.000 0.942 138 L HN 0.813 nan 8.230 nan 0.000 0.452 139 D N 1.112 121.510 120.400 -0.004 0.000 3.205 139 D HA -0.230 4.408 4.640 -0.004 0.000 0.227 139 D C 1.289 177.579 176.300 -0.016 0.000 1.171 139 D CA 0.816 54.833 54.000 0.029 0.000 0.929 139 D CB -0.060 40.771 40.800 0.052 0.000 0.900 139 D HN 0.620 nan 8.370 nan 0.000 0.404 140 Q N 0.430 120.152 119.800 -0.129 0.000 2.234 140 Q HA -0.199 4.138 4.340 -0.004 0.000 0.206 140 Q C 1.608 177.438 176.000 -0.283 0.000 0.980 140 Q CA 1.426 57.073 55.803 -0.260 0.000 0.869 140 Q CB -0.351 28.131 28.738 -0.427 0.000 0.912 140 Q HN 0.533 nan 8.270 nan 0.000 0.436 141 F N 1.113 121.081 119.950 0.029 0.000 2.512 141 F HA 0.091 4.615 4.527 -0.005 0.000 0.296 141 F C 1.623 177.404 175.800 -0.032 0.000 1.110 141 F CA 0.574 58.569 58.000 -0.009 0.000 1.446 141 F CB 0.112 39.093 39.000 -0.031 0.000 1.092 141 F HN 0.166 nan 8.300 nan 0.000 0.554 142 N N -1.177 117.606 118.700 0.138 0.000 2.210 142 N HA -0.019 4.718 4.740 -0.004 0.000 0.203 142 N C 0.014 175.543 175.510 0.032 0.000 1.175 142 N CA 0.086 53.177 53.050 0.068 0.000 0.894 142 N CB -0.009 38.511 38.487 0.055 0.000 1.041 142 N HN 0.043 nan 8.380 nan 0.000 0.506 143 N N 3.149 121.862 118.700 0.023 0.000 2.416 143 N HA 0.089 4.826 4.740 -0.004 0.000 0.265 143 N C -1.846 173.674 175.510 0.017 0.000 1.195 143 N CA -1.279 51.775 53.050 0.006 0.000 0.943 143 N CB 1.458 39.941 38.487 -0.007 0.000 1.115 143 N HN -0.035 nan 8.380 nan 0.000 0.481 144 P HA -0.046 nan 4.420 nan 0.000 0.228 144 P C 0.329 177.664 177.300 0.058 0.000 1.151 144 P CA 0.785 63.894 63.100 0.014 0.000 0.770 144 P CB 0.409 32.090 31.700 -0.032 0.000 0.786 145 D N -1.358 119.070 120.400 0.047 0.000 2.269 145 D HA -0.122 4.516 4.640 -0.004 0.000 0.208 145 D C 1.765 178.146 176.300 0.134 0.000 0.963 145 D CA 0.662 54.727 54.000 0.108 0.000 0.864 145 D CB -0.605 40.222 40.800 0.046 0.000 0.936 145 D HN 0.129 nan 8.370 nan 0.000 0.505 146 N N 1.277 120.030 118.700 0.087 0.000 2.022 146 N HA -0.100 4.638 4.740 -0.004 0.000 0.194 146 N C -1.156 174.455 175.510 0.169 0.000 1.057 146 N CA 1.389 54.493 53.050 0.090 0.000 0.849 146 N CB -1.004 37.523 38.487 0.067 0.000 1.044 146 N HN 0.071 nan 8.380 nan 0.000 0.424 147 P HA -0.120 nan 4.420 nan 0.000 0.222 147 P C 1.236 178.685 177.300 0.248 0.000 1.147 147 P CA 0.840 64.096 63.100 0.260 0.000 0.790 147 P CB -0.337 31.465 31.700 0.169 0.000 0.780 148 Y N 1.899 122.249 120.300 0.083 0.000 2.207 148 Y HA -0.140 4.408 4.550 -0.004 0.000 0.287 148 Y C 2.525 178.465 175.900 0.067 0.000 1.156 148 Y CA 1.183 59.343 58.100 0.099 0.000 1.182 148 Y CB -1.140 37.349 38.460 0.049 0.000 0.979 148 Y HN -0.050 nan 8.280 nan 0.000 0.521 149 A N -0.572 122.162 122.820 -0.144 0.000 1.902 149 A HA -0.236 4.081 4.320 -0.004 0.000 0.217 149 A C 1.819 179.166 177.584 -0.395 0.000 1.181 149 A CA 2.111 53.940 52.037 -0.347 0.000 0.623 149 A CB -1.093 17.660 19.000 -0.413 0.000 0.818 149 A HN 0.706 nan 8.150 nan 0.000 0.443 150 H N -3.513 115.529 119.070 -0.047 0.000 2.470 150 H HA -0.006 4.547 4.556 -0.005 0.000 0.289 150 H C 1.788 177.081 175.328 -0.058 0.000 1.033 150 H CA 1.388 57.410 56.048 -0.044 0.000 1.331 150 H CB -0.157 29.619 29.762 0.022 0.000 1.414 150 H HN 0.661 nan 8.280 nan 0.000 0.545 151 Y N 1.648 121.910 120.300 -0.063 0.000 2.263 151 Y HA -0.178 4.370 4.550 -0.004 0.000 0.292 151 Y C 2.337 178.119 175.900 -0.197 0.000 1.130 151 Y CA 1.617 59.684 58.100 -0.056 0.000 1.179 151 Y CB -0.245 38.218 38.460 0.005 0.000 0.998 151 Y HN 0.238 nan 8.280 nan 0.000 0.532 152 T N -4.235 110.038 114.554 -0.468 0.000 3.037 152 T HA 0.064 4.411 4.350 -0.004 0.000 0.252 152 T C 1.452 175.885 174.700 -0.445 0.000 1.073 152 T CA 0.991 62.748 62.100 -0.571 0.000 1.091 152 T CB -0.497 68.006 68.868 -0.608 0.000 0.935 152 T HN 0.451 nan 8.240 nan 0.000 0.488 153 T N -0.767 113.574 114.554 -0.355 0.000 3.311 153 T HA 0.105 4.452 4.350 -0.004 0.000 0.239 153 T C 2.052 176.616 174.700 -0.227 0.000 0.976 153 T CA 0.828 62.765 62.100 -0.271 0.000 1.283 153 T CB -0.764 67.978 68.868 -0.209 0.000 1.113 153 T HN 0.170 nan 8.240 nan 0.000 0.392 154 T N 2.072 116.549 114.554 -0.128 0.000 2.570 154 T HA -0.043 4.305 4.350 -0.004 0.000 0.266 154 T C 2.209 176.840 174.700 -0.115 0.000 1.071 154 T CA 1.969 64.054 62.100 -0.025 0.000 1.172 154 T CB -1.358 67.621 68.868 0.185 0.000 0.864 154 T HN 0.603 nan 8.240 nan 0.000 0.421 155 G N 2.508 111.194 108.800 -0.189 0.000 2.459 155 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.217 155 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.217 155 G C -0.665 173.941 174.900 -0.490 0.000 1.183 155 G CA 0.817 45.765 45.100 -0.253 0.000 0.776 155 G HN 0.418 nan 8.290 nan 0.000 0.552 156 P HA -0.009 nan 4.420 nan 0.000 0.218 156 P C 1.596 178.726 177.300 -0.283 0.000 1.148 156 P CA 1.242 63.779 63.100 -0.939 0.000 0.822 156 P CB 0.047 31.185 31.700 -0.937 0.000 0.784 157 E N -0.615 119.456 120.200 -0.215 0.000 2.028 157 E HA -0.135 4.212 4.350 -0.004 0.000 0.191 157 E C 2.006 178.583 176.600 -0.040 0.000 0.988 157 E CA 0.927 57.270 56.400 -0.096 0.000 0.799 157 E CB -0.591 29.067 29.700 -0.070 0.000 0.755 157 E HN 0.220 nan 8.360 nan 0.000 0.447 158 I N 0.692 121.257 120.570 -0.009 0.000 2.208 158 I HA -0.286 3.881 4.170 -0.004 0.000 0.245 158 I C 2.375 178.528 176.117 0.060 0.000 1.097 158 I CA 1.101 62.426 61.300 0.042 0.000 1.363 158 I CB -0.330 37.727 38.000 0.096 0.000 1.051 158 I HN 0.404 nan 8.210 nan 0.000 0.413 159 W N 2.403 123.679 121.300 -0.039 0.000 2.358 159 W HA -0.222 4.436 4.660 -0.004 0.000 0.303 159 W C 2.740 179.245 176.519 -0.023 0.000 1.208 159 W CA 1.543 58.905 57.345 0.028 0.000 1.274 159 W CB -0.219 29.381 29.460 0.233 0.000 1.138 159 W HN 0.127 nan 8.180 nan 0.000 0.515 160 R N 0.640 121.136 120.500 -0.007 0.000 2.075 160 R HA -0.181 4.156 4.340 -0.004 0.000 0.232 160 R C 2.283 178.480 176.300 -0.171 0.000 1.126 160 R CA 1.854 57.897 56.100 -0.095 0.000 0.963 160 R CB -0.618 29.666 30.300 -0.028 0.000 0.858 160 R HN 0.259 nan 8.270 nan 0.000 0.435 161 Q N -0.369 119.339 119.800 -0.152 0.000 2.119 161 Q HA -0.086 4.251 4.340 -0.004 0.000 0.201 161 Q C 1.611 177.410 176.000 -0.334 0.000 0.972 161 Q CA 1.971 57.661 55.803 -0.188 0.000 0.847 161 Q CB 0.177 28.840 28.738 -0.125 0.000 0.903 161 Q HN 0.484 nan 8.270 nan 0.000 0.433 162 T N -3.133 111.187 114.554 -0.389 0.000 3.144 162 T HA 0.150 4.497 4.350 -0.004 0.000 0.249 162 T C 0.595 175.011 174.700 -0.473 0.000 1.089 162 T CA 0.205 61.990 62.100 -0.524 0.000 0.989 162 T CB 0.216 68.799 68.868 -0.475 0.000 0.992 162 T HN 0.039 nan 8.240 nan 0.000 0.540 163 S N 0.619 116.052 115.700 -0.445 0.000 3.581 163 S HA -0.137 4.330 4.470 -0.004 0.000 0.354 163 S C 1.533 175.766 174.600 -0.611 0.000 1.059 163 S CA 0.930 58.872 58.200 -0.430 0.000 1.060 163 S CB -1.879 61.154 63.200 -0.278 0.000 0.908 163 S HN 1.798 nan 8.310 nan 0.000 0.475 164 G N 0.227 108.383 108.800 -1.073 0.000 2.175 164 G HA2 -0.393 3.564 3.960 -0.004 0.000 0.265 164 G HA3 -0.393 3.564 3.960 -0.004 0.000 0.265 164 G C 0.651 175.139 174.900 -0.687 0.000 0.979 164 G CA 0.843 45.024 45.100 -1.532 0.000 0.663 164 G HN 0.676 nan 8.290 nan 0.000 0.533 165 R N -0.500 119.736 120.500 -0.440 0.000 2.236 165 R HA 0.283 4.620 4.340 -0.004 0.000 0.208 165 R C 1.764 177.998 176.300 -0.110 0.000 1.036 165 R CA 0.345 56.317 56.100 -0.214 0.000 1.001 165 R CB 0.223 30.415 30.300 -0.181 0.000 0.896 165 R HN 0.623 nan 8.270 nan 0.000 0.464 166 I N 2.179 122.673 120.570 -0.127 0.000 2.845 166 I HA -0.185 3.982 4.170 -0.004 0.000 0.296 166 I C 1.131 177.326 176.117 0.130 0.000 1.216 166 I CA 1.045 62.370 61.300 0.042 0.000 1.438 166 I CB 0.929 38.995 38.000 0.112 0.000 1.342 166 I HN 0.218 nan 8.210 nan 0.000 0.577 167 T N 3.277 117.940 114.554 0.182 0.000 2.954 167 T HA 0.276 4.623 4.350 -0.004 0.000 0.252 167 T C 0.434 175.123 174.700 -0.017 0.000 0.983 167 T CA -0.089 62.093 62.100 0.137 0.000 0.941 167 T CB 0.003 69.022 68.868 0.252 0.000 1.141 167 T HN 0.681 nan 8.240 nan 0.000 0.500 168 H N -0.426 118.740 119.070 0.160 0.000 2.894 168 H HA 0.539 5.093 4.556 -0.004 0.000 0.367 168 H C -2.145 173.327 175.328 0.240 0.000 1.144 168 H CA -0.874 55.277 56.048 0.172 0.000 1.180 168 H CB 2.334 32.166 29.762 0.117 0.000 1.758 168 H HN 0.205 nan 8.280 nan 0.000 0.541 169 F N 2.691 122.755 119.950 0.190 0.000 2.518 169 F HA 0.438 4.962 4.527 -0.004 0.000 0.323 169 F C -1.442 174.441 175.800 0.138 0.000 1.129 169 F CA -0.573 57.518 58.000 0.152 0.000 0.920 169 F CB 1.124 40.202 39.000 0.129 0.000 1.160 169 F HN 0.186 nan 8.300 nan 0.000 0.440 170 V N 4.808 124.364 119.914 -0.597 0.000 2.448 170 V HA 0.671 4.788 4.120 -0.004 0.000 0.295 170 V C -0.666 175.063 176.094 -0.609 0.000 1.025 170 V CA -0.593 61.461 62.300 -0.410 0.000 0.859 170 V CB 1.513 33.230 31.823 -0.177 0.000 0.988 170 V HN 0.805 nan 8.190 nan 0.000 0.431 171 S N 3.315 118.820 115.700 -0.325 0.000 2.575 171 S HA 0.530 4.998 4.470 -0.004 0.000 0.278 171 S C -0.466 174.111 174.600 -0.037 0.000 1.139 171 S CA -0.478 57.604 58.200 -0.197 0.000 0.954 171 S CB 1.836 64.993 63.200 -0.071 0.000 1.054 171 S HN 0.670 nan 8.310 nan 0.000 0.483 172 S N 4.817 120.505 115.700 -0.020 0.000 2.531 172 S HA 0.368 4.836 4.470 -0.004 0.000 0.279 172 S C -0.033 174.607 174.600 0.066 0.000 1.305 172 S CA -0.239 57.971 58.200 0.017 0.000 1.058 172 S CB 0.240 63.444 63.200 0.007 0.000 0.899 172 S HN 0.739 nan 8.310 nan 0.000 0.493 173 M N 3.170 122.828 119.600 0.096 0.000 2.113 173 M HA 0.378 4.855 4.480 -0.004 0.000 0.352 173 M C 1.126 177.560 176.300 0.223 0.000 1.170 173 M CA -0.406 54.991 55.300 0.163 0.000 1.053 173 M CB 1.307 34.012 32.600 0.175 0.000 1.601 173 M HN 0.849 nan 8.290 nan 0.000 0.459 174 G N 0.660 109.621 108.800 0.269 0.000 2.495 174 G HA2 0.004 3.961 3.960 -0.004 0.000 0.219 174 G HA3 0.004 3.961 3.960 -0.004 0.000 0.219 174 G C 1.183 176.432 174.900 0.582 0.000 1.875 174 G CA 0.554 45.875 45.100 0.368 0.000 0.757 174 G HN 0.629 nan 8.290 nan 0.000 0.682 175 T N -1.550 113.236 114.554 0.386 0.000 3.014 175 T HA 0.063 4.410 4.350 -0.004 0.000 0.263 175 T C 1.665 176.519 174.700 0.256 0.000 1.078 175 T CA 2.601 64.916 62.100 0.358 0.000 1.135 175 T CB -0.484 68.407 68.868 0.038 0.000 0.895 175 T HN 1.681 nan 8.240 nan 0.000 0.480 176 T N -3.021 111.673 114.554 0.233 0.000 5.504 176 T HA -0.181 4.166 4.350 -0.004 0.000 0.268 176 T C 1.640 176.454 174.700 0.189 0.000 2.211 176 T CA 1.197 63.441 62.100 0.239 0.000 3.769 176 T CB -2.401 66.683 68.868 0.360 0.000 0.563 176 T HN 0.793 nan 8.240 nan 0.000 1.119 177 G N 1.119 110.005 108.800 0.143 0.000 2.446 177 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.217 177 G HA3 -0.082 3.876 3.960 -0.004 0.000 0.217 177 G C 1.448 176.379 174.900 0.052 0.000 1.168 177 G CA 1.719 46.907 45.100 0.148 0.000 0.771 177 G HN 0.711 nan 8.290 nan 0.000 0.551 178 T N 0.911 115.341 114.554 -0.206 0.000 2.652 178 T HA -0.112 4.235 4.350 -0.004 0.000 0.267 178 T C 2.281 176.944 174.700 -0.062 0.000 1.039 178 T CA 1.130 62.899 62.100 -0.552 0.000 1.153 178 T CB -0.157 68.487 68.868 -0.374 0.000 0.863 178 T HN 0.243 nan 8.240 nan 0.000 0.428 179 I N 0.634 121.281 120.570 0.129 0.000 2.315 179 I HA -0.191 3.976 4.170 -0.004 0.000 0.248 179 I C 2.351 178.562 176.117 0.157 0.000 1.117 179 I CA 1.187 62.650 61.300 0.271 0.000 1.404 179 I CB -0.222 37.963 38.000 0.308 0.000 1.071 179 I HN 0.233 nan 8.210 nan 0.000 0.419 180 T N 0.408 115.038 114.554 0.127 0.000 2.674 180 T HA -0.133 4.214 4.350 -0.004 0.000 0.265 180 T C 1.706 176.449 174.700 0.072 0.000 1.039 180 T CA 1.524 63.665 62.100 0.069 0.000 1.150 180 T CB -0.928 67.983 68.868 0.072 0.000 0.864 180 T HN 0.602 nan 8.240 nan 0.000 0.427 181 G N 0.938 109.815 108.800 0.128 0.000 2.421 181 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.216 181 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.216 181 G C 1.728 176.735 174.900 0.179 0.000 1.171 181 G CA 0.946 46.168 45.100 0.203 0.000 0.775 181 G HN 0.434 nan 8.290 nan 0.000 0.543 182 V N 0.730 120.672 119.914 0.047 0.000 2.343 182 V HA -0.172 3.945 4.120 -0.004 0.000 0.247 182 V C 3.018 179.055 176.094 -0.096 0.000 1.051 182 V CA 2.184 64.408 62.300 -0.127 0.000 1.036 182 V CB -0.397 31.067 31.823 -0.599 0.000 0.654 182 V HN 0.483 nan 8.190 nan 0.000 0.451 183 S N -0.167 115.494 115.700 -0.066 0.000 2.348 183 S HA -0.283 4.185 4.470 -0.004 0.000 0.221 183 S C 2.242 176.838 174.600 -0.006 0.000 1.033 183 S CA 2.045 60.226 58.200 -0.031 0.000 1.010 183 S CB -0.389 62.817 63.200 0.009 0.000 0.891 183 S HN 0.542 nan 8.310 nan 0.000 0.442 184 R N -0.788 119.734 120.500 0.036 0.000 2.119 184 R HA -0.185 4.152 4.340 -0.004 0.000 0.246 184 R C 2.140 178.529 176.300 0.148 0.000 1.146 184 R CA 2.175 58.299 56.100 0.040 0.000 0.962 184 R CB -0.622 29.669 30.300 -0.014 0.000 0.863 184 R HN 0.579 nan 8.270 nan 0.000 0.442 185 F N 0.594 120.634 119.950 0.151 0.000 2.234 185 F HA -0.012 4.513 4.527 -0.004 0.000 0.296 185 F C 1.741 177.445 175.800 -0.160 0.000 1.089 185 F CA 1.043 59.068 58.000 0.042 0.000 1.343 185 F CB -0.023 38.912 39.000 -0.110 0.000 1.040 185 F HN -0.025 nan 8.300 nan 0.000 0.498 186 L N -0.001 121.106 121.223 -0.194 0.000 2.093 186 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 186 L C 2.595 179.230 176.870 -0.392 0.000 1.085 186 L CA 0.731 55.369 54.840 -0.337 0.000 0.755 186 L CB -0.661 41.337 42.059 -0.101 0.000 0.904 186 L HN 0.014 nan 8.230 nan 0.000 0.435 187 R N 0.771 121.119 120.500 -0.253 0.000 2.127 187 R HA -0.170 4.168 4.340 -0.004 0.000 0.238 187 R C 1.771 177.904 176.300 -0.279 0.000 1.134 187 R CA 1.137 57.110 56.100 -0.212 0.000 0.975 187 R CB -0.623 29.593 30.300 -0.140 0.000 0.865 187 R HN 0.548 nan 8.270 nan 0.000 0.447 188 E N 0.906 120.877 120.200 -0.381 0.000 2.515 188 E HA -0.094 4.254 4.350 -0.004 0.000 0.201 188 E C 0.105 176.424 176.600 -0.468 0.000 1.071 188 E CA 0.359 56.525 56.400 -0.391 0.000 0.880 188 E CB 0.126 29.568 29.700 -0.430 0.000 0.828 188 E HN 0.258 nan 8.360 nan 0.000 0.540 189 Q N 0.351 119.813 119.800 -0.563 0.000 2.227 189 Q HA 0.136 4.473 4.340 -0.004 0.000 0.245 189 Q C 0.756 176.588 176.000 -0.279 0.000 0.926 189 Q CA -0.040 55.429 55.803 -0.558 0.000 0.895 189 Q CB 1.276 29.428 28.738 -0.977 0.000 1.230 189 Q HN 0.086 nan 8.270 nan 0.000 0.450 190 E N 1.430 121.531 120.200 -0.165 0.000 2.007 190 E HA -0.130 4.217 4.350 -0.004 0.000 0.194 190 E C 0.144 176.720 176.600 -0.039 0.000 0.999 190 E CA 0.784 57.140 56.400 -0.074 0.000 0.811 190 E CB 0.163 29.850 29.700 -0.020 0.000 0.762 190 E HN 0.380 nan 8.360 nan 0.000 0.450 191 K N 1.938 122.356 120.400 0.030 0.000 2.511 191 K HA -0.016 4.301 4.320 -0.004 0.000 0.280 191 K C -2.474 174.145 176.600 0.031 0.000 1.008 191 K CA -0.991 55.344 56.287 0.080 0.000 1.050 191 K CB 0.449 33.084 32.500 0.225 0.000 0.889 191 K HN -0.154 nan 8.250 nan 0.000 0.484 192 P HA 0.130 nan 4.420 nan 0.000 0.278 192 P C -1.375 175.925 177.300 0.001 0.000 1.238 192 P CA -0.551 62.542 63.100 -0.011 0.000 0.794 192 P CB 1.095 32.786 31.700 -0.015 0.000 0.955 193 V N 1.881 121.783 119.914 -0.020 0.000 2.612 193 V HA 0.225 4.342 4.120 -0.004 0.000 0.301 193 V C -0.182 175.886 176.094 -0.044 0.000 1.059 193 V CA -0.534 61.758 62.300 -0.014 0.000 0.886 193 V CB 2.027 33.890 31.823 0.067 0.000 1.007 193 V HN 0.458 nan 8.190 nan 0.000 0.426 194 T N 6.423 120.887 114.554 -0.151 0.000 2.814 194 T HA 0.419 4.767 4.350 -0.004 0.000 0.297 194 T C -0.032 174.711 174.700 0.071 0.000 0.956 194 T CA 0.018 62.066 62.100 -0.086 0.000 1.123 194 T CB 0.206 68.949 68.868 -0.207 0.000 0.902 194 T HN 0.301 nan 8.240 nan 0.000 0.528 195 I N 4.525 125.165 120.570 0.117 0.000 2.321 195 I HA 0.317 4.484 4.170 -0.004 0.000 0.291 195 I C -0.088 176.140 176.117 0.185 0.000 0.998 195 I CA -0.727 60.698 61.300 0.208 0.000 1.227 195 I CB 1.058 39.166 38.000 0.180 0.000 1.368 195 I HN 0.312 nan 8.210 nan 0.000 0.466 196 V N 5.847 125.874 119.914 0.187 0.000 2.378 196 V HA 0.677 4.794 4.120 -0.004 0.000 0.288 196 V C 0.612 176.769 176.094 0.105 0.000 1.016 196 V CA -0.572 61.808 62.300 0.132 0.000 0.840 196 V CB 1.572 33.462 31.823 0.111 0.000 0.994 196 V HN 0.893 nan 8.190 nan 0.000 0.431 197 G N 4.405 113.280 108.800 0.125 0.000 2.410 197 G HA2 0.789 4.746 3.960 -0.004 0.000 0.330 197 G HA3 0.789 4.746 3.960 -0.004 0.000 0.330 197 G C -1.090 173.856 174.900 0.076 0.000 1.142 197 G CA -0.634 44.538 45.100 0.119 0.000 0.902 197 G HN 0.584 nan 8.290 nan 0.000 0.491 198 L N 0.284 121.539 121.223 0.054 0.000 2.370 198 L HA 0.638 4.975 4.340 -0.004 0.000 0.266 198 L C -0.216 176.670 176.870 0.027 0.000 1.002 198 L CA -0.907 53.951 54.840 0.030 0.000 0.818 198 L CB 2.378 44.441 42.059 0.006 0.000 1.325 198 L HN 0.760 nan 8.230 nan 0.000 0.418 199 Q N 1.582 121.387 119.800 0.009 0.000 2.456 199 Q HA 0.630 4.967 4.340 -0.004 0.000 0.284 199 Q C -2.961 173.013 176.000 -0.042 0.000 1.061 199 Q CA -2.120 53.674 55.803 -0.014 0.000 0.799 199 Q CB 2.844 31.578 28.738 -0.008 0.000 1.445 199 Q HN 0.220 nan 8.270 nan 0.000 0.411 200 P HA 0.020 nan 4.420 nan 0.000 0.271 200 P C -0.683 176.557 177.300 -0.099 0.000 1.218 200 P CA 0.051 63.091 63.100 -0.101 0.000 0.780 200 P CB 0.869 32.491 31.700 -0.131 0.000 0.901 201 E N 1.177 121.310 120.200 -0.111 0.000 2.404 201 E HA 0.006 4.354 4.350 -0.004 0.000 0.261 201 E C 0.139 176.674 176.600 -0.108 0.000 1.074 201 E CA -0.181 56.168 56.400 -0.086 0.000 0.917 201 E CB 0.394 30.048 29.700 -0.076 0.000 0.965 201 E HN 0.389 nan 8.360 nan 0.000 0.433 202 E N 0.593 120.750 120.200 -0.072 0.000 2.465 202 E HA -0.012 4.335 4.350 -0.004 0.000 0.260 202 E C 0.738 177.286 176.600 -0.087 0.000 0.980 202 E CA 0.795 57.150 56.400 -0.075 0.000 0.927 202 E CB 0.547 30.219 29.700 -0.048 0.000 0.934 202 E HN 0.866 nan 8.360 nan 0.000 0.459 203 G N 2.956 111.698 108.800 -0.098 0.000 2.336 203 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.233 203 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.233 203 G C 0.499 175.314 174.900 -0.141 0.000 1.053 203 G CA 0.169 45.212 45.100 -0.095 0.000 0.625 203 G HN 0.502 nan 8.290 nan 0.000 0.511 204 S N 0.368 115.940 115.700 -0.213 0.000 2.564 204 S HA 0.536 5.004 4.470 -0.004 0.000 0.278 204 S C 0.347 174.837 174.600 -0.183 0.000 1.333 204 S CA 0.746 58.774 58.200 -0.286 0.000 1.048 204 S CB 1.532 64.491 63.200 -0.402 0.000 0.900 204 S HN 1.028 nan 8.310 nan 0.000 0.505 205 S N 3.461 119.071 115.700 -0.149 0.000 2.566 205 S HA 0.575 5.042 4.470 -0.004 0.000 0.324 205 S C -0.742 173.808 174.600 -0.083 0.000 1.081 205 S CA -0.745 57.392 58.200 -0.104 0.000 1.105 205 S CB -0.206 62.950 63.200 -0.073 0.000 0.981 205 S HN 0.590 nan 8.310 nan 0.000 0.464 206 I N 6.267 126.791 120.570 -0.077 0.000 2.448 206 I HA 0.336 4.503 4.170 -0.004 0.000 0.281 206 I C -2.384 173.726 176.117 -0.011 0.000 1.027 206 I CA -2.451 58.820 61.300 -0.049 0.000 1.111 206 I CB 2.024 39.986 38.000 -0.064 0.000 1.236 206 I HN 0.422 nan 8.210 nan 0.000 0.452 207 P HA 0.009 nan 4.420 nan 0.000 0.260 207 P C 0.956 178.315 177.300 0.098 0.000 1.172 207 P CA 0.996 64.151 63.100 0.091 0.000 0.760 207 P CB 0.533 32.361 31.700 0.213 0.000 0.773 208 G N 2.346 111.190 108.800 0.072 0.000 2.279 208 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.223 208 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.223 208 G C 0.195 175.141 174.900 0.077 0.000 1.015 208 G CA 0.244 45.394 45.100 0.084 0.000 0.621 208 G HN 0.670 nan 8.290 nan 0.000 0.506 209 I N -1.813 118.776 120.570 0.032 0.000 3.294 209 I HA 1.012 5.179 4.170 -0.004 0.000 0.311 209 I C -0.309 175.738 176.117 -0.117 0.000 1.111 209 I CA -1.398 59.907 61.300 0.008 0.000 0.976 209 I CB 2.173 40.179 38.000 0.010 0.000 1.260 209 I HN 0.532 nan 8.210 nan 0.000 0.474 210 R N 1.042 121.383 120.500 -0.266 0.000 2.690 210 R HA 0.464 4.801 4.340 -0.004 0.000 0.269 210 R C -1.594 174.351 176.300 -0.591 0.000 1.037 210 R CA -1.010 54.812 56.100 -0.462 0.000 0.877 210 R CB 1.428 31.320 30.300 -0.681 0.000 1.255 210 R HN 0.765 nan 8.270 nan 0.000 0.467 211 R N 1.883 122.108 120.500 -0.458 0.000 2.210 211 R HA 0.182 4.520 4.340 -0.004 0.000 0.338 211 R C -1.063 175.014 176.300 -0.372 0.000 1.062 211 R CA -0.338 55.571 56.100 -0.318 0.000 0.902 211 R CB 0.481 30.671 30.300 -0.183 0.000 1.050 211 R HN 0.554 nan 8.270 nan 0.000 0.461 212 W N 6.365 127.615 121.300 -0.083 0.000 2.287 212 W HA 0.256 4.913 4.660 -0.003 0.000 0.313 212 W C -1.627 174.860 176.519 -0.053 0.000 1.267 212 W CA -2.071 55.224 57.345 -0.082 0.000 1.201 212 W CB 0.586 29.974 29.460 -0.120 0.000 1.196 212 W HN 0.454 nan 8.180 nan 0.000 0.536 213 P HA -0.083 nan 4.420 nan 0.000 0.262 213 P C 0.731 178.156 177.300 0.208 0.000 1.182 213 P CA 0.598 63.777 63.100 0.132 0.000 0.761 213 P CB 0.751 32.462 31.700 0.017 0.000 0.795 214 A N 4.666 127.567 122.820 0.135 0.000 1.935 214 A HA -0.296 4.021 4.320 -0.004 0.000 0.224 214 A C 1.178 178.854 177.584 0.153 0.000 1.324 214 A CA 1.972 54.084 52.037 0.124 0.000 0.686 214 A CB -0.932 18.125 19.000 0.094 0.000 0.837 214 A HN 0.719 nan 8.150 nan 0.000 0.481 215 E N -2.721 117.627 120.200 0.247 0.000 2.651 215 E HA 0.275 4.622 4.350 -0.004 0.000 0.213 215 E C -1.002 175.644 176.600 0.076 0.000 1.028 215 E CA -0.138 56.363 56.400 0.168 0.000 1.183 215 E CB 0.269 30.051 29.700 0.137 0.000 1.188 215 E HN 0.732 nan 8.360 nan 0.000 0.444 216 Y N -0.141 120.164 120.300 0.009 0.000 2.742 216 Y HA 0.228 4.776 4.550 -0.004 0.000 0.248 216 Y C 0.290 176.116 175.900 -0.124 0.000 1.132 216 Y CA -0.709 57.382 58.100 -0.015 0.000 1.142 216 Y CB 0.373 38.862 38.460 0.048 0.000 1.222 216 Y HN 0.113 nan 8.280 nan 0.000 0.575 217 M N 2.537 122.063 119.600 -0.122 0.000 2.245 217 M HA 0.091 4.568 4.480 -0.004 0.000 0.312 217 M C -2.051 173.895 176.300 -0.589 0.000 1.070 217 M CA -1.439 53.587 55.300 -0.456 0.000 1.162 217 M CB -0.296 32.099 32.600 -0.342 0.000 1.448 217 M HN 0.069 nan 8.290 nan 0.000 0.446 218 P HA 0.076 nan 4.420 nan 0.000 0.272 218 P C 0.718 177.917 177.300 -0.169 0.000 1.223 218 P CA -0.028 62.744 63.100 -0.547 0.000 0.784 218 P CB 0.123 31.567 31.700 -0.427 0.000 0.923 219 G N 2.469 111.217 108.800 -0.085 0.000 2.513 219 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.219 219 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.219 219 G C 1.339 176.247 174.900 0.014 0.000 1.160 219 G CA 1.017 46.101 45.100 -0.027 0.000 0.767 219 G HN 0.715 nan 8.290 nan 0.000 0.571 220 I N -2.314 118.283 120.570 0.046 0.000 2.916 220 I HA 0.225 4.392 4.170 -0.004 0.000 0.267 220 I C 1.066 177.226 176.117 0.071 0.000 1.263 220 I CA -0.232 61.100 61.300 0.053 0.000 1.471 220 I CB -0.393 37.652 38.000 0.074 0.000 1.089 220 I HN 0.025 nan 8.210 nan 0.000 0.468 221 F N 3.872 123.785 119.950 -0.061 0.000 2.484 221 F HA 0.247 4.772 4.527 -0.004 0.000 0.360 221 F C 0.485 176.259 175.800 -0.043 0.000 1.101 221 F CA -0.128 57.840 58.000 -0.053 0.000 1.251 221 F CB 0.345 39.288 39.000 -0.096 0.000 1.132 221 F HN 0.050 nan 8.300 nan 0.000 0.570 222 N N 5.089 123.236 118.700 -0.921 0.000 2.746 222 N HA 0.237 4.974 4.740 -0.004 0.000 0.250 222 N C 0.485 175.478 175.510 -0.861 0.000 1.146 222 N CA 0.283 52.942 53.050 -0.651 0.000 0.828 222 N CB 1.221 39.499 38.487 -0.348 0.000 1.158 222 N HN 0.808 nan 8.380 nan 0.000 0.519 223 A N 1.980 124.329 122.820 -0.786 0.000 2.023 223 A HA -0.264 4.053 4.320 -0.004 0.000 0.223 223 A C 1.980 179.451 177.584 -0.189 0.000 1.180 223 A CA 2.540 54.368 52.037 -0.347 0.000 0.659 223 A CB -0.639 18.378 19.000 0.028 0.000 0.817 223 A HN 0.734 nan 8.150 nan 0.000 0.466 224 S N -1.097 114.492 115.700 -0.184 0.000 2.561 224 S HA 0.165 4.632 4.470 -0.004 0.000 0.225 224 S C 1.517 176.051 174.600 -0.110 0.000 0.977 224 S CA 0.879 59.014 58.200 -0.109 0.000 0.926 224 S CB -0.380 62.763 63.200 -0.095 0.000 0.769 224 S HN 0.482 nan 8.310 nan 0.000 0.533 225 L N 1.034 122.156 121.223 -0.167 0.000 2.375 225 L HA 0.263 4.600 4.340 -0.004 0.000 0.215 225 L C -0.038 176.808 176.870 -0.040 0.000 1.108 225 L CA 0.129 54.901 54.840 -0.114 0.000 0.830 225 L CB 0.204 42.173 42.059 -0.149 0.000 0.959 225 L HN 0.209 nan 8.230 nan 0.000 0.457 226 V N 0.301 120.200 119.914 -0.026 0.000 2.333 226 V HA 0.091 4.208 4.120 -0.004 0.000 0.274 226 V C 0.476 176.620 176.094 0.084 0.000 1.028 226 V CA -0.483 61.867 62.300 0.084 0.000 0.851 226 V CB 1.319 33.260 31.823 0.198 0.000 1.000 226 V HN 0.137 nan 8.190 nan 0.000 0.456 227 D N 3.177 123.627 120.400 0.082 0.000 2.144 227 D HA -0.016 4.622 4.640 -0.004 0.000 0.200 227 D C 0.557 176.908 176.300 0.085 0.000 0.978 227 D CA 1.261 55.303 54.000 0.070 0.000 0.833 227 D CB 0.708 41.544 40.800 0.060 0.000 0.961 227 D HN 0.698 nan 8.370 nan 0.000 0.470 228 E N -0.592 119.672 120.200 0.106 0.000 2.366 228 E HA 0.467 4.814 4.350 -0.004 0.000 0.278 228 E C -1.343 175.324 176.600 0.112 0.000 0.923 228 E CA -0.590 55.871 56.400 0.101 0.000 0.761 228 E CB 3.425 33.182 29.700 0.094 0.000 1.231 228 E HN -0.283 nan 8.360 nan 0.000 0.443 229 V N 3.084 123.057 119.914 0.099 0.000 2.443 229 V HA 0.322 4.440 4.120 -0.004 0.000 0.293 229 V C -0.988 175.144 176.094 0.064 0.000 1.021 229 V CA -0.698 61.657 62.300 0.091 0.000 0.848 229 V CB 1.018 32.899 31.823 0.098 0.000 0.998 229 V HN 0.445 nan 8.190 nan 0.000 0.424 230 L N 3.754 125.009 121.223 0.053 0.000 2.352 230 L HA 0.654 4.991 4.340 -0.004 0.000 0.269 230 L C -0.088 176.797 176.870 0.025 0.000 1.034 230 L CA -0.265 54.597 54.840 0.037 0.000 0.806 230 L CB 1.424 43.503 42.059 0.032 0.000 1.244 230 L HN 0.513 nan 8.230 nan 0.000 0.447 231 D N 1.175 121.587 120.400 0.019 0.000 2.163 231 D HA 0.580 5.217 4.640 -0.004 0.000 0.248 231 D C -0.608 175.698 176.300 0.010 0.000 1.035 231 D CA -0.019 53.986 54.000 0.008 0.000 0.872 231 D CB 1.454 42.260 40.800 0.009 0.000 1.183 231 D HN 0.071 nan 8.370 nan 0.000 0.445 232 I N 1.902 122.469 120.570 -0.005 0.000 2.466 232 I HA 0.120 4.288 4.170 -0.004 0.000 0.289 232 I C -0.122 175.991 176.117 -0.008 0.000 1.026 232 I CA -0.583 60.719 61.300 0.004 0.000 1.078 232 I CB 1.601 39.594 38.000 -0.013 0.000 1.249 232 I HN 0.412 nan 8.210 nan 0.000 0.429 233 H N 5.601 124.651 119.070 -0.032 0.000 2.582 233 H HA 0.107 4.660 4.556 -0.004 0.000 0.345 233 H C 0.895 176.197 175.328 -0.043 0.000 1.104 233 H CA 0.420 56.446 56.048 -0.035 0.000 1.390 233 H CB 1.642 31.385 29.762 -0.032 0.000 1.461 233 H HN 0.728 nan 8.280 nan 0.000 0.551 234 Q N 4.216 123.815 119.800 -0.334 0.000 2.062 234 Q HA -0.260 4.077 4.340 -0.004 0.000 0.209 234 Q C 1.560 177.609 176.000 0.082 0.000 0.996 234 Q CA 2.011 57.744 55.803 -0.117 0.000 0.859 234 Q CB -0.061 28.564 28.738 -0.188 0.000 0.920 234 Q HN 0.720 nan 8.270 nan 0.000 0.415 235 N N 0.074 118.993 118.700 0.365 0.000 2.149 235 N HA -0.196 4.541 4.740 -0.004 0.000 0.188 235 N C 1.430 176.983 175.510 0.071 0.000 1.019 235 N CA 1.687 54.843 53.050 0.176 0.000 0.857 235 N CB -0.248 38.299 38.487 0.100 0.000 0.997 235 N HN 0.348 nan 8.380 nan 0.000 0.426 236 D N 0.174 120.637 120.400 0.105 0.000 2.178 236 D HA 0.001 4.638 4.640 -0.004 0.000 0.202 236 D C 1.756 178.054 176.300 -0.004 0.000 0.974 236 D CA 1.103 55.120 54.000 0.027 0.000 0.841 236 D CB -0.095 40.730 40.800 0.042 0.000 0.953 236 D HN 0.326 nan 8.370 nan 0.000 0.478 237 A N 0.420 123.236 122.820 -0.007 0.000 1.897 237 A HA -0.111 4.206 4.320 -0.004 0.000 0.215 237 A C 2.122 179.652 177.584 -0.091 0.000 1.181 237 A CA 1.374 53.381 52.037 -0.051 0.000 0.620 237 A CB -0.550 18.414 19.000 -0.060 0.000 0.821 237 A HN 0.274 nan 8.150 nan 0.000 0.443 238 E N 0.126 120.269 120.200 -0.096 0.000 2.077 238 E HA -0.184 4.163 4.350 -0.004 0.000 0.193 238 E C 1.771 178.282 176.600 -0.149 0.000 0.989 238 E CA 1.172 57.477 56.400 -0.157 0.000 0.800 238 E CB -0.207 29.415 29.700 -0.130 0.000 0.746 238 E HN 0.521 nan 8.360 nan 0.000 0.452 239 N N 0.263 118.910 118.700 -0.088 0.000 2.084 239 N HA -0.105 4.632 4.740 -0.004 0.000 0.190 239 N C 1.905 177.379 175.510 -0.061 0.000 1.030 239 N CA 1.574 54.582 53.050 -0.070 0.000 0.849 239 N CB -0.592 37.868 38.487 -0.045 0.000 1.012 239 N HN 0.117 nan 8.380 nan 0.000 0.423 240 T N 1.861 116.382 114.554 -0.055 0.000 2.833 240 T HA -0.094 4.253 4.350 -0.004 0.000 0.269 240 T C 1.894 176.570 174.700 -0.040 0.000 1.054 240 T CA 0.831 62.907 62.100 -0.040 0.000 1.135 240 T CB -0.089 68.756 68.868 -0.037 0.000 0.869 240 T HN 0.271 nan 8.240 nan 0.000 0.466 241 M N 1.114 120.664 119.600 -0.083 0.000 2.065 241 M HA -0.147 4.331 4.480 -0.004 0.000 0.259 241 M C 2.415 178.713 176.300 -0.003 0.000 1.069 241 M CA 1.719 56.968 55.300 -0.084 0.000 1.110 241 M CB -0.159 32.301 32.600 -0.233 0.000 1.328 241 M HN 0.049 nan 8.290 nan 0.000 0.405 242 R N -0.090 120.357 120.500 -0.089 0.000 2.105 242 R HA -0.202 4.135 4.340 -0.004 0.000 0.239 242 R C 2.180 178.536 176.300 0.094 0.000 1.135 242 R CA 2.024 58.141 56.100 0.028 0.000 0.967 242 R CB -0.456 29.807 30.300 -0.062 0.000 0.861 242 R HN 0.596 nan 8.270 nan 0.000 0.442 243 E N 0.812 121.034 120.200 0.036 0.000 2.150 243 E HA -0.134 4.214 4.350 -0.004 0.000 0.193 243 E C 1.906 178.536 176.600 0.050 0.000 0.985 243 E CA 0.588 57.009 56.400 0.035 0.000 0.814 243 E CB 0.049 29.753 29.700 0.007 0.000 0.752 243 E HN 0.244 nan 8.360 nan 0.000 0.466 244 L N 0.216 121.475 121.223 0.061 0.000 2.046 244 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 244 L C 2.544 179.475 176.870 0.101 0.000 1.077 244 L CA 1.213 56.093 54.840 0.065 0.000 0.747 244 L CB -0.378 41.719 42.059 0.063 0.000 0.896 244 L HN 0.230 nan 8.230 nan 0.000 0.432 245 A N -0.668 122.257 122.820 0.175 0.000 1.873 245 A HA -0.137 4.180 4.320 -0.004 0.000 0.215 245 A C 2.294 179.936 177.584 0.096 0.000 1.186 245 A CA 1.748 53.896 52.037 0.185 0.000 0.616 245 A CB -0.791 18.401 19.000 0.320 0.000 0.823 245 A HN 0.181 nan 8.150 nan 0.000 0.442 246 V N -0.144 119.825 119.914 0.092 0.000 2.358 246 V HA -0.198 3.919 4.120 -0.004 0.000 0.246 246 V C 2.492 178.602 176.094 0.027 0.000 1.047 246 V CA 2.206 64.536 62.300 0.050 0.000 1.035 246 V CB -0.724 31.129 31.823 0.049 0.000 0.658 246 V HN 0.538 nan 8.190 nan 0.000 0.452 247 R N -0.702 119.814 120.500 0.026 0.000 2.290 247 R HA 0.128 4.465 4.340 -0.004 0.000 0.197 247 R C 1.506 177.807 176.300 0.002 0.000 0.913 247 R CA 0.312 56.417 56.100 0.008 0.000 1.040 247 R CB 0.274 30.575 30.300 0.002 0.000 0.992 247 R HN 0.439 nan 8.270 nan 0.000 0.500 248 E N -0.656 119.551 120.200 0.012 0.000 2.541 248 E HA 0.129 4.477 4.350 -0.004 0.000 0.219 248 E C 0.799 177.407 176.600 0.014 0.000 0.922 248 E CA 0.534 56.936 56.400 0.003 0.000 1.095 248 E CB 1.473 31.173 29.700 0.000 0.000 1.112 248 E HN 0.348 nan 8.360 nan 0.000 0.516 249 G N 2.318 111.134 108.800 0.028 0.000 2.147 249 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.244 249 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.244 249 G C 0.247 175.183 174.900 0.060 0.000 1.005 249 G CA 0.293 45.410 45.100 0.028 0.000 0.713 249 G HN 0.244 nan 8.290 nan 0.000 0.515 250 I N 0.645 121.268 120.570 0.087 0.000 2.330 250 I HA 0.368 4.536 4.170 -0.004 0.000 0.286 250 I C 0.031 176.266 176.117 0.197 0.000 1.025 250 I CA -0.844 60.524 61.300 0.113 0.000 1.197 250 I CB 0.935 38.978 38.000 0.071 0.000 1.358 250 I HN 0.163 nan 8.210 nan 0.000 0.467 251 F N 8.395 128.351 119.950 0.009 0.000 2.368 251 F HA 0.411 4.935 4.527 -0.004 0.000 0.362 251 F C 0.516 176.336 175.800 0.033 0.000 1.137 251 F CA -0.567 57.426 58.000 -0.012 0.000 1.161 251 F CB 0.213 39.154 39.000 -0.099 0.000 1.265 251 F HN 0.607 nan 8.300 nan 0.000 0.530 252 C N 2.967 122.203 119.300 -0.107 0.000 3.235 252 C HA 0.971 5.428 4.460 -0.004 0.000 0.351 252 C C 0.662 175.503 174.990 -0.249 0.000 1.520 252 C CA -0.472 58.442 59.018 -0.173 0.000 1.474 252 C CB 0.869 28.576 27.740 -0.055 0.000 2.019 252 C HN 0.886 nan 8.230 nan 0.000 0.446 253 G N 0.024 108.614 108.800 -0.349 0.000 2.557 253 G HA2 0.470 4.427 3.960 -0.004 0.000 0.292 253 G HA3 0.470 4.427 3.960 -0.004 0.000 0.292 253 G C 0.702 175.251 174.900 -0.584 0.000 1.237 253 G CA 0.037 44.602 45.100 -0.892 0.000 0.978 253 G HN 1.069 nan 8.290 nan 0.000 0.498 254 V N 0.826 120.321 119.914 -0.697 0.000 2.287 254 V HA -0.234 3.883 4.120 -0.004 0.000 0.248 254 V C 3.250 179.234 176.094 -0.185 0.000 1.053 254 V CA 2.729 64.828 62.300 -0.336 0.000 1.027 254 V CB -0.918 30.767 31.823 -0.229 0.000 0.646 254 V HN 0.863 nan 8.190 nan 0.000 0.447 255 S N -0.040 115.583 115.700 -0.127 0.000 2.419 255 S HA -0.184 4.283 4.470 -0.004 0.000 0.233 255 S C 1.961 176.524 174.600 -0.063 0.000 1.016 255 S CA 1.648 59.812 58.200 -0.060 0.000 0.974 255 S CB -0.503 62.694 63.200 -0.005 0.000 0.786 255 S HN 0.547 nan 8.310 nan 0.000 0.492 256 S N 1.707 117.356 115.700 -0.086 0.000 2.387 256 S HA 0.124 4.591 4.470 -0.004 0.000 0.226 256 S C 2.151 176.713 174.600 -0.063 0.000 1.026 256 S CA 0.872 59.035 58.200 -0.061 0.000 0.972 256 S CB -1.072 62.092 63.200 -0.060 0.000 0.814 256 S HN 0.749 nan 8.310 nan 0.000 0.477 257 G N 1.585 110.330 108.800 -0.091 0.000 2.418 257 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.217 257 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.217 257 G C 1.467 176.331 174.900 -0.060 0.000 1.158 257 G CA 0.914 45.968 45.100 -0.076 0.000 0.771 257 G HN 0.551 nan 8.290 nan 0.000 0.545 258 G N 1.176 109.937 108.800 -0.064 0.000 2.440 258 G HA2 -0.005 3.952 3.960 -0.004 0.000 0.218 258 G HA3 -0.005 3.952 3.960 -0.004 0.000 0.218 258 G C 2.066 176.942 174.900 -0.040 0.000 1.154 258 G CA 1.633 46.705 45.100 -0.046 0.000 0.767 258 G HN 0.669 nan 8.290 nan 0.000 0.552 259 A N -0.061 122.731 122.820 -0.045 0.000 1.902 259 A HA 0.076 4.393 4.320 -0.004 0.000 0.217 259 A C 2.596 180.151 177.584 -0.048 0.000 1.181 259 A CA 1.877 53.882 52.037 -0.053 0.000 0.623 259 A CB -0.577 18.385 19.000 -0.063 0.000 0.818 259 A HN 0.277 nan 8.150 nan 0.000 0.443 260 V N -0.334 119.557 119.914 -0.038 0.000 2.453 260 V HA -0.169 3.948 4.120 -0.004 0.000 0.247 260 V C 3.023 179.100 176.094 -0.028 0.000 1.048 260 V CA 1.602 63.884 62.300 -0.029 0.000 1.049 260 V CB -1.067 30.743 31.823 -0.022 0.000 0.672 260 V HN 0.615 nan 8.190 nan 0.000 0.457 261 A N 0.704 123.507 122.820 -0.029 0.000 1.883 261 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 261 A C 2.420 179.992 177.584 -0.020 0.000 1.186 261 A CA 2.148 54.172 52.037 -0.023 0.000 0.624 261 A CB -1.263 17.725 19.000 -0.021 0.000 0.822 261 A HN 0.526 nan 8.150 nan 0.000 0.444 262 G N -0.781 108.006 108.800 -0.022 0.000 2.422 262 G HA2 0.031 3.989 3.960 -0.004 0.000 0.218 262 G HA3 0.031 3.989 3.960 -0.004 0.000 0.218 262 G C 1.695 176.582 174.900 -0.022 0.000 1.146 262 G CA 1.352 46.441 45.100 -0.018 0.000 0.769 262 G HN 0.848 nan 8.290 nan 0.000 0.547 263 A N 0.249 123.052 122.820 -0.029 0.000 2.015 263 A HA 0.193 4.510 4.320 -0.004 0.000 0.219 263 A C 2.386 179.951 177.584 -0.030 0.000 1.163 263 A CA 0.949 52.970 52.037 -0.027 0.000 0.646 263 A CB -0.261 18.728 19.000 -0.020 0.000 0.806 263 A HN 0.366 nan 8.150 nan 0.000 0.448 264 L N -1.114 120.093 121.223 -0.027 0.000 2.072 264 L HA -0.136 4.202 4.340 -0.004 0.000 0.205 264 L C 2.860 179.712 176.870 -0.030 0.000 1.079 264 L CA 0.952 55.776 54.840 -0.028 0.000 0.752 264 L CB -0.441 41.603 42.059 -0.024 0.000 0.906 264 L HN 0.324 nan 8.230 nan 0.000 0.436 265 R N -0.277 120.208 120.500 -0.025 0.000 2.080 265 R HA -0.156 4.182 4.340 -0.004 0.000 0.236 265 R C 2.212 178.492 176.300 -0.033 0.000 1.137 265 R CA 1.570 57.658 56.100 -0.021 0.000 0.943 265 R CB -0.884 29.410 30.300 -0.010 0.000 0.846 265 R HN 0.222 nan 8.270 nan 0.000 0.431 266 V N 1.277 121.163 119.914 -0.047 0.000 2.255 266 V HA -0.277 3.840 4.120 -0.004 0.000 0.247 266 V C 2.601 178.615 176.094 -0.133 0.000 1.051 266 V CA 2.059 64.300 62.300 -0.097 0.000 1.018 266 V CB -0.910 30.838 31.823 -0.125 0.000 0.641 266 V HN 0.415 nan 8.190 nan 0.000 0.445 267 A N -0.361 122.399 122.820 -0.100 0.000 1.908 267 A HA -0.239 4.078 4.320 -0.004 0.000 0.218 267 A C 2.385 179.936 177.584 -0.055 0.000 1.181 267 A CA 1.912 53.901 52.037 -0.080 0.000 0.627 267 A CB -0.513 18.459 19.000 -0.046 0.000 0.818 267 A HN 0.513 nan 8.150 nan 0.000 0.445 268 R N -0.784 119.690 120.500 -0.042 0.000 2.075 268 R HA -0.063 4.274 4.340 -0.004 0.000 0.232 268 R C 2.344 178.629 176.300 -0.024 0.000 1.126 268 R CA 1.232 57.315 56.100 -0.028 0.000 0.963 268 R CB -0.409 29.878 30.300 -0.022 0.000 0.858 268 R HN 0.499 nan 8.270 nan 0.000 0.435 269 A N 0.198 123.001 122.820 -0.029 0.000 2.168 269 A HA -0.013 4.304 4.320 -0.004 0.000 0.215 269 A C 0.438 178.012 177.584 -0.017 0.000 1.152 269 A CA 0.892 52.919 52.037 -0.017 0.000 0.716 269 A CB 0.269 19.263 19.000 -0.010 0.000 0.794 269 A HN 0.175 nan 8.150 nan 0.000 0.465 270 T N 1.656 116.185 114.554 -0.042 0.000 3.133 270 T HA 0.397 4.744 4.350 -0.004 0.000 0.368 270 T C -3.005 171.685 174.700 -0.018 0.000 1.190 270 T CA -1.104 60.979 62.100 -0.028 0.000 1.282 270 T CB 1.361 70.185 68.868 -0.073 0.000 1.042 270 T HN -0.042 nan 8.240 nan 0.000 0.536 271 P HA 0.194 nan 4.420 nan 0.000 0.263 271 P C 1.206 178.522 177.300 0.026 0.000 1.175 271 P CA 1.211 64.317 63.100 0.011 0.000 0.761 271 P CB 0.322 32.031 31.700 0.015 0.000 0.794 272 G N 1.603 110.420 108.800 0.030 0.000 2.184 272 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.264 272 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.264 272 G C 0.500 175.444 174.900 0.072 0.000 0.975 272 G CA 0.062 45.192 45.100 0.050 0.000 0.642 272 G HN 0.859 nan 8.290 nan 0.000 0.536 273 A N 0.308 123.161 122.820 0.055 0.000 2.445 273 A HA 0.567 4.885 4.320 -0.004 0.000 0.242 273 A C 0.537 178.194 177.584 0.121 0.000 1.075 273 A CA 0.348 52.433 52.037 0.080 0.000 0.777 273 A CB 0.207 19.131 19.000 -0.126 0.000 1.013 273 A HN 0.678 nan 8.150 nan 0.000 0.493 274 I N 3.986 124.673 120.570 0.195 0.000 2.442 274 I HA 0.185 4.352 4.170 -0.004 0.000 0.279 274 I C -0.173 176.092 176.117 0.248 0.000 1.081 274 I CA -0.263 61.167 61.300 0.217 0.000 1.197 274 I CB 0.200 38.291 38.000 0.151 0.000 1.394 274 I HN 0.266 nan 8.210 nan 0.000 0.488 275 V N 6.037 126.092 119.914 0.235 0.000 2.546 275 V HA 0.416 4.534 4.120 -0.004 0.000 0.284 275 V C 0.381 176.630 176.094 0.258 0.000 1.050 275 V CA -0.610 61.820 62.300 0.216 0.000 0.981 275 V CB 2.193 34.077 31.823 0.102 0.000 0.990 275 V HN 0.310 nan 8.190 nan 0.000 0.474 276 V N 3.667 123.719 119.914 0.230 0.000 2.487 276 V HA 0.837 4.954 4.120 -0.004 0.000 0.298 276 V C 0.212 176.335 176.094 0.049 0.000 1.028 276 V CA -0.298 62.141 62.300 0.232 0.000 0.860 276 V CB 1.603 33.622 31.823 0.327 0.000 0.991 276 V HN 1.086 nan 8.190 nan 0.000 0.427 277 A N 5.638 128.469 122.820 0.020 0.000 2.380 277 A HA 0.880 5.198 4.320 -0.004 0.000 0.315 277 A C -0.875 176.673 177.584 -0.060 0.000 1.101 277 A CA -0.682 51.277 52.037 -0.130 0.000 0.771 277 A CB 1.275 20.231 19.000 -0.073 0.000 1.287 277 A HN 0.600 nan 8.150 nan 0.000 0.436 278 I N 2.551 123.051 120.570 -0.117 0.000 2.342 278 I HA 0.206 4.374 4.170 -0.004 0.000 0.291 278 I C -0.421 175.702 176.117 0.010 0.000 1.010 278 I CA -0.308 60.993 61.300 0.001 0.000 1.308 278 I CB 0.978 38.990 38.000 0.021 0.000 1.400 278 I HN 0.358 nan 8.210 nan 0.000 0.488 279 I N 6.597 127.191 120.570 0.041 0.000 2.291 279 I HA 0.129 4.297 4.170 -0.004 0.000 0.290 279 I C 1.141 177.285 176.117 0.045 0.000 1.050 279 I CA -0.152 61.166 61.300 0.030 0.000 1.245 279 I CB 1.079 39.102 38.000 0.038 0.000 1.405 279 I HN 0.671 nan 8.210 nan 0.000 0.478 280 C N 4.009 123.333 119.300 0.039 0.000 2.440 280 C HA -0.081 4.377 4.460 -0.004 0.000 0.278 280 C C 0.921 175.956 174.990 0.075 0.000 1.295 280 C CA 0.452 59.507 59.018 0.062 0.000 1.738 280 C CB -1.120 26.658 27.740 0.063 0.000 1.987 280 C HN 0.886 nan 8.230 nan 0.000 0.492 281 D N -2.107 118.335 120.400 0.070 0.000 2.692 281 D HA 0.302 4.939 4.640 -0.004 0.000 0.303 281 D C -0.930 175.399 176.300 0.049 0.000 1.278 281 D CA -0.770 53.282 54.000 0.087 0.000 0.852 281 D CB 0.401 41.291 40.800 0.150 0.000 1.375 281 D HN 0.090 nan 8.370 nan 0.000 0.453 282 R N -1.239 119.285 120.500 0.040 0.000 2.580 282 R HA 0.622 4.959 4.340 -0.004 0.000 0.267 282 R C 1.296 177.492 176.300 -0.173 0.000 1.125 282 R CA -0.226 55.841 56.100 -0.054 0.000 1.188 282 R CB 0.550 30.857 30.300 0.011 0.000 1.155 282 R HN 0.629 nan 8.270 nan 0.000 0.586 283 G N -0.415 107.929 108.800 -0.760 0.000 2.939 283 G HA2 -0.112 3.846 3.960 -0.004 0.000 0.210 283 G HA3 -0.112 3.846 3.960 -0.004 0.000 0.210 283 G C 0.595 175.190 174.900 -0.510 0.000 1.160 283 G CA -0.034 44.459 45.100 -1.011 0.000 0.770 283 G HN 0.588 nan 8.290 nan 0.000 0.543 284 D N 1.486 121.767 120.400 -0.198 0.000 2.126 284 D HA -0.161 4.477 4.640 -0.004 0.000 0.190 284 D C 2.189 178.549 176.300 0.100 0.000 1.001 284 D CA 0.889 54.980 54.000 0.152 0.000 0.841 284 D CB -0.055 40.840 40.800 0.157 0.000 0.949 284 D HN 0.280 nan 8.370 nan 0.000 0.446 285 R N -0.311 120.198 120.500 0.015 0.000 2.357 285 R HA -0.077 4.260 4.340 -0.004 0.000 0.202 285 R C 1.415 177.588 176.300 -0.211 0.000 1.047 285 R CA 0.385 56.416 56.100 -0.115 0.000 1.034 285 R CB -0.051 30.123 30.300 -0.209 0.000 0.875 285 R HN 0.421 nan 8.270 nan 0.000 0.473 286 Y N -0.436 119.897 120.300 0.056 0.000 2.478 286 Y HA 0.094 4.641 4.550 -0.005 0.000 0.261 286 Y C 1.932 177.955 175.900 0.205 0.000 1.127 286 Y CA -0.053 58.121 58.100 0.124 0.000 1.288 286 Y CB 0.092 38.659 38.460 0.178 0.000 1.084 286 Y HN -0.073 nan 8.280 nan 0.000 0.530 287 L N -0.166 121.256 121.223 0.330 0.000 2.013 287 L HA -0.299 4.038 4.340 -0.004 0.000 0.212 287 L C 2.474 179.467 176.870 0.205 0.000 1.073 287 L CA 1.987 57.005 54.840 0.297 0.000 0.753 287 L CB -0.738 41.449 42.059 0.213 0.000 0.890 287 L HN 0.301 nan 8.230 nan 0.000 0.432 288 S N -1.726 114.054 115.700 0.133 0.000 2.547 288 S HA -0.121 4.346 4.470 -0.004 0.000 0.235 288 S C 1.751 176.405 174.600 0.090 0.000 0.980 288 S CA 1.056 59.310 58.200 0.090 0.000 0.941 288 S CB -0.738 62.493 63.200 0.051 0.000 0.763 288 S HN 0.601 nan 8.310 nan 0.000 0.532 289 T N -3.269 111.358 114.554 0.122 0.000 3.107 289 T HA 0.481 4.828 4.350 -0.004 0.000 0.249 289 T C 1.688 176.452 174.700 0.107 0.000 1.096 289 T CA 0.720 62.882 62.100 0.105 0.000 1.012 289 T CB -0.341 68.600 68.868 0.121 0.000 0.977 289 T HN 1.073 nan 8.240 nan 0.000 0.527 290 G N 1.211 110.093 108.800 0.136 0.000 2.234 290 G HA2 -0.390 3.567 3.960 -0.004 0.000 0.260 290 G HA3 -0.390 3.567 3.960 -0.004 0.000 0.260 290 G C 1.159 176.120 174.900 0.102 0.000 0.987 290 G CA 0.676 45.845 45.100 0.116 0.000 0.625 290 G HN 1.371 nan 8.290 nan 0.000 0.532 291 V N -2.622 117.341 119.914 0.082 0.000 2.828 291 V HA 0.170 4.287 4.120 -0.004 0.000 0.260 291 V C 1.893 177.874 176.094 -0.189 0.000 1.101 291 V CA 2.178 64.436 62.300 -0.071 0.000 1.123 291 V CB -0.752 30.979 31.823 -0.154 0.000 0.704 291 V HN 0.374 nan 8.190 nan 0.000 0.493 292 F N 1.037 121.044 119.950 0.095 0.000 2.379 292 F HA 0.644 5.168 4.527 -0.005 0.000 0.196 292 F C 2.480 178.325 175.800 0.075 0.000 1.142 292 F CA 0.969 59.033 58.000 0.106 0.000 1.102 292 F CB -0.918 38.195 39.000 0.188 0.000 1.438 292 F HN 0.040 nan 8.300 nan 0.000 0.569 293 G N -0.676 108.323 108.800 0.330 0.000 2.505 293 G HA2 0.345 4.302 3.960 -0.004 0.000 0.214 293 G HA3 0.345 4.302 3.960 -0.004 0.000 0.214 293 G C 0.085 175.062 174.900 0.128 0.000 1.237 293 G CA 1.460 46.663 45.100 0.171 0.000 0.802 293 G HN 0.695 nan 8.290 nan 0.000 0.549 294 E N 0.000 120.279 120.200 0.131 0.000 2.725 294 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 294 E CA 0.000 nan 56.400 nan 0.000 0.976 294 E CB 0.000 nan 29.700 nan 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440