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 1pv4_1_F DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SELITLGENX GLENLARXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENXXNKI LFENLTPLHA NSRLRXXXXX DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAX XXVLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFEXXK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.489 175.510 -0.035 0.000 1.280 2 N CA 0.000 53.053 53.050 0.006 0.000 0.885 2 N CB 0.000 38.502 38.487 0.025 0.000 1.341 3 L N 3.578 124.775 121.223 -0.043 0.000 1.978 3 L HA -0.140 4.201 4.340 0.001 0.000 0.218 3 L C 2.229 179.084 176.870 -0.026 0.000 1.075 3 L CA 2.765 57.569 54.840 -0.060 0.000 0.767 3 L CB -0.681 41.337 42.059 -0.070 0.000 0.890 3 L HN 0.787 nan 8.230 nan 0.000 0.434 4 T N -1.066 113.485 114.554 -0.004 0.000 2.737 4 T HA -0.243 4.107 4.350 0.001 0.000 0.269 4 T C 1.721 176.416 174.700 -0.007 0.000 1.040 4 T CA 1.982 64.084 62.100 0.003 0.000 1.142 4 T CB -0.294 68.582 68.868 0.013 0.000 0.861 4 T HN 0.551 nan 8.240 nan 0.000 0.456 5 E N 0.077 120.267 120.200 -0.016 0.000 2.107 5 E HA -0.009 4.342 4.350 0.001 0.000 0.191 5 E C 2.330 178.917 176.600 -0.022 0.000 0.982 5 E CA 0.729 57.117 56.400 -0.021 0.000 0.809 5 E CB -0.155 29.529 29.700 -0.027 0.000 0.756 5 E HN 0.462 nan 8.360 nan 0.000 0.459 6 L N 1.291 122.495 121.223 -0.031 0.000 2.083 6 L HA -0.198 4.142 4.340 0.001 0.000 0.209 6 L C 2.362 179.223 176.870 -0.016 0.000 1.083 6 L CA 1.294 56.116 54.840 -0.030 0.000 0.752 6 L CB -0.287 41.742 42.059 -0.050 0.000 0.899 6 L HN 0.136 nan 8.230 nan 0.000 0.433 7 K N -1.083 119.310 120.400 -0.012 0.000 2.288 7 K HA -0.062 4.258 4.320 0.001 0.000 0.201 7 K C 1.096 177.691 176.600 -0.008 0.000 1.048 7 K CA 0.805 57.089 56.287 -0.005 0.000 0.956 7 K CB -0.221 32.279 32.500 0.001 0.000 0.746 7 K HN 0.240 nan 8.250 nan 0.000 0.461 8 N N 1.444 120.139 118.700 -0.010 0.000 2.336 8 N HA -0.037 4.703 4.740 0.001 0.000 0.189 8 N C -0.109 175.395 175.510 -0.010 0.000 1.113 8 N CA 0.424 53.468 53.050 -0.011 0.000 0.858 8 N CB 0.672 39.153 38.487 -0.010 0.000 0.970 8 N HN 0.253 nan 8.380 nan 0.000 0.471 9 T N 0.880 115.428 114.554 -0.009 0.000 2.845 9 T HA 0.377 4.728 4.350 0.001 0.000 0.288 9 T C -2.718 171.979 174.700 -0.005 0.000 0.980 9 T CA -1.951 60.145 62.100 -0.007 0.000 1.071 9 T CB 1.425 70.288 68.868 -0.007 0.000 0.941 9 T HN -0.162 nan 8.240 nan 0.000 0.487 10 P HA 0.005 nan 4.420 nan 0.000 0.266 10 P C 1.221 178.520 177.300 -0.001 0.000 1.193 10 P CA -0.317 62.781 63.100 -0.004 0.000 0.770 10 P CB 0.367 32.066 31.700 -0.003 0.000 0.836 11 V N 1.282 121.196 119.914 -0.001 0.000 2.392 11 V HA -0.260 3.860 4.120 0.001 0.000 0.249 11 V C 2.017 178.114 176.094 0.005 0.000 1.059 11 V CA 2.494 64.796 62.300 0.003 0.000 1.051 11 V CB -1.652 30.172 31.823 0.001 0.000 0.658 11 V HN 0.569 nan 8.190 nan 0.000 0.455 12 S N 0.565 116.266 115.700 0.003 0.000 2.359 12 S HA -0.243 4.228 4.470 0.001 0.000 0.224 12 S C 1.865 176.468 174.600 0.005 0.000 1.035 12 S CA 1.780 59.983 58.200 0.004 0.000 1.018 12 S CB -0.421 62.780 63.200 0.002 0.000 0.876 12 S HN 0.756 nan 8.310 nan 0.000 0.448 13 E N 1.409 121.611 120.200 0.004 0.000 2.072 13 E HA -0.011 4.340 4.350 0.001 0.000 0.191 13 E C 2.097 178.702 176.600 0.008 0.000 0.985 13 E CA 0.781 57.184 56.400 0.005 0.000 0.801 13 E CB -0.446 29.256 29.700 0.003 0.000 0.750 13 E HN 0.392 nan 8.360 nan 0.000 0.452 14 L N 1.172 122.400 121.223 0.008 0.000 2.129 14 L HA -0.221 4.119 4.340 0.001 0.000 0.212 14 L C 2.385 179.265 176.870 0.017 0.000 1.087 14 L CA 0.893 55.739 54.840 0.011 0.000 0.757 14 L CB -0.383 41.682 42.059 0.011 0.000 0.896 14 L HN 0.196 nan 8.230 nan 0.000 0.434 15 I N -0.606 119.974 120.570 0.015 0.000 2.133 15 I HA -0.267 3.903 4.170 0.001 0.000 0.238 15 I C 2.818 178.946 176.117 0.018 0.000 1.074 15 I CA 1.949 63.259 61.300 0.018 0.000 1.342 15 I CB -1.084 36.925 38.000 0.014 0.000 1.053 15 I HN 0.400 nan 8.210 nan 0.000 0.404 16 T N 0.631 115.194 114.554 0.015 0.000 2.759 16 T HA -0.238 4.112 4.350 0.001 0.000 0.269 16 T C 2.037 176.748 174.700 0.018 0.000 1.042 16 T CA 1.312 63.421 62.100 0.014 0.000 1.140 16 T CB -0.830 68.045 68.868 0.011 0.000 0.864 16 T HN 0.348 nan 8.240 nan 0.000 0.455 17 L N 0.813 122.048 121.223 0.019 0.000 2.013 17 L HA 0.010 4.351 4.340 0.001 0.000 0.212 17 L C 2.815 179.704 176.870 0.031 0.000 1.073 17 L CA 2.073 56.928 54.840 0.025 0.000 0.753 17 L CB -0.973 41.100 42.059 0.023 0.000 0.890 17 L HN 0.530 nan 8.230 nan 0.000 0.432 18 G N -1.479 107.339 108.800 0.030 0.000 2.464 18 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 18 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 18 G C 1.297 176.215 174.900 0.030 0.000 1.138 18 G CA 0.409 45.530 45.100 0.035 0.000 0.793 18 G HN 0.472 nan 8.290 nan 0.000 0.539 19 E N 0.686 120.900 120.200 0.024 0.000 2.072 19 E HA -0.062 4.288 4.350 0.001 0.000 0.191 19 E C 0.857 177.468 176.600 0.018 0.000 0.985 19 E CA 0.164 56.576 56.400 0.020 0.000 0.801 19 E CB -0.043 29.667 29.700 0.016 0.000 0.750 19 E HN 0.270 nan 8.360 nan 0.000 0.452 23 L N 2.711 123.947 121.223 0.021 0.000 2.825 23 L HA 0.108 4.449 4.340 0.001 0.000 0.278 23 L C 0.521 177.406 176.870 0.024 0.000 1.125 23 L CA 0.126 54.982 54.840 0.027 0.000 1.023 23 L CB 0.052 42.133 42.059 0.036 0.000 1.377 23 L HN 0.275 nan 8.230 nan 0.000 0.471 24 E N 3.295 123.507 120.200 0.021 0.000 2.415 24 E HA -0.005 4.345 4.350 0.001 0.000 0.262 24 E C 0.098 176.710 176.600 0.021 0.000 1.038 24 E CA -0.195 56.215 56.400 0.018 0.000 0.921 24 E CB 0.407 30.116 29.700 0.015 0.000 0.950 24 E HN 0.391 nan 8.360 nan 0.000 0.438 25 N N 2.879 121.590 118.700 0.018 0.000 2.151 25 N HA -0.147 4.593 4.740 0.001 0.000 0.265 25 N C 0.040 175.563 175.510 0.021 0.000 1.254 25 N CA 0.830 53.891 53.050 0.018 0.000 0.823 25 N CB 0.282 38.777 38.487 0.014 0.000 1.061 25 N HN 0.414 nan 8.380 nan 0.000 0.472 26 L N 0.185 121.423 121.223 0.023 0.000 3.122 26 L HA 0.275 4.615 4.340 0.001 0.000 0.274 26 L C 1.815 178.697 176.870 0.020 0.000 1.222 26 L CA -0.288 54.568 54.840 0.026 0.000 1.028 26 L CB 0.062 42.143 42.059 0.037 0.000 1.386 26 L HN 0.519 nan 8.230 nan 0.000 0.578 27 A N 0.662 123.492 122.820 0.016 0.000 1.927 27 A HA -0.136 4.185 4.320 0.001 0.000 0.220 27 A C 1.724 179.313 177.584 0.009 0.000 1.185 27 A CA 1.335 53.379 52.037 0.012 0.000 0.639 27 A CB -0.228 18.777 19.000 0.009 0.000 0.820 27 A HN 0.391 nan 8.150 nan 0.000 0.451 31 K N 1.530 121.939 120.400 0.014 0.000 2.097 31 K HA -0.348 3.973 4.320 0.001 0.000 0.214 31 K C 1.031 177.654 176.600 0.037 0.000 1.052 31 K CA 2.350 58.650 56.287 0.021 0.000 0.932 31 K CB 0.177 32.683 32.500 0.010 0.000 0.716 31 K HN 0.444 nan 8.250 nan 0.000 0.455 32 Q N 0.657 120.478 119.800 0.035 0.000 2.030 32 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 32 Q C 1.771 177.826 176.000 0.093 0.000 0.986 32 Q CA 2.158 57.996 55.803 0.058 0.000 0.843 32 Q CB -0.094 28.668 28.738 0.040 0.000 0.904 32 Q HN 0.395 nan 8.270 nan 0.000 0.420 33 D N -0.393 120.044 120.400 0.062 0.000 2.264 33 D HA -0.065 4.575 4.640 0.001 0.000 0.208 33 D C 1.700 178.077 176.300 0.129 0.000 0.966 33 D CA 0.729 54.777 54.000 0.080 0.000 0.864 33 D CB 0.084 40.898 40.800 0.023 0.000 0.933 33 D HN 0.324 nan 8.370 nan 0.000 0.499 34 I N 0.457 121.082 120.570 0.092 0.000 2.277 34 I HA -0.159 4.011 4.170 0.001 0.000 0.243 34 I C 2.469 178.642 176.117 0.094 0.000 1.094 34 I CA 0.482 61.832 61.300 0.083 0.000 1.393 34 I CB -0.080 37.950 38.000 0.050 0.000 1.078 34 I HN -0.096 nan 8.210 nan 0.000 0.417 35 I N 0.721 121.344 120.570 0.087 0.000 2.069 35 I HA -0.379 3.792 4.170 0.001 0.000 0.237 35 I C 2.616 178.792 176.117 0.098 0.000 1.053 35 I CA 1.935 63.274 61.300 0.065 0.000 1.311 35 I CB -0.413 37.616 38.000 0.049 0.000 1.030 35 I HN 0.146 nan 8.210 nan 0.000 0.398 36 F N 1.553 121.519 119.950 0.028 0.000 2.115 36 F HA -0.365 4.163 4.527 0.001 0.000 0.300 36 F C 2.387 178.261 175.800 0.123 0.000 1.092 36 F CA 1.856 59.905 58.000 0.082 0.000 1.245 36 F CB -0.261 38.806 39.000 0.113 0.000 0.995 36 F HN 0.065 nan 8.300 nan 0.000 0.481 37 A N 0.679 123.680 122.820 0.303 0.000 1.873 37 A HA -0.119 4.202 4.320 0.001 0.000 0.215 37 A C 2.267 179.889 177.584 0.063 0.000 1.186 37 A CA 1.746 53.890 52.037 0.178 0.000 0.616 37 A CB -1.153 17.961 19.000 0.191 0.000 0.823 37 A HN 0.511 nan 8.150 nan 0.000 0.442 38 I N -0.260 120.342 120.570 0.054 0.000 2.151 38 I HA -0.307 3.863 4.170 0.001 0.000 0.243 38 I C 2.485 178.617 176.117 0.025 0.000 1.080 38 I CA 1.353 62.676 61.300 0.038 0.000 1.339 38 I CB -0.378 37.636 38.000 0.024 0.000 1.039 38 I HN 0.323 nan 8.210 nan 0.000 0.409 39 L N 0.400 121.588 121.223 -0.058 0.000 2.042 39 L HA -0.281 4.059 4.340 0.001 0.000 0.210 39 L C 2.640 179.565 176.870 0.092 0.000 1.076 39 L CA 1.655 56.425 54.840 -0.115 0.000 0.749 39 L CB -0.512 41.246 42.059 -0.500 0.000 0.893 39 L HN 0.245 nan 8.230 nan 0.000 0.432 40 K N -0.782 119.630 120.400 0.020 0.000 2.097 40 K HA -0.208 4.113 4.320 0.001 0.000 0.206 40 K C 2.219 178.849 176.600 0.050 0.000 1.049 40 K CA 1.146 57.446 56.287 0.022 0.000 0.933 40 K CB 0.094 32.524 32.500 -0.117 0.000 0.717 40 K HN 0.263 nan 8.250 nan 0.000 0.442 41 Q N -0.340 119.492 119.800 0.054 0.000 2.119 41 Q HA -0.163 4.178 4.340 0.001 0.000 0.201 41 Q C 1.562 177.593 176.000 0.051 0.000 0.972 41 Q CA 1.200 57.029 55.803 0.043 0.000 0.847 41 Q CB -0.223 28.540 28.738 0.041 0.000 0.903 41 Q HN 0.447 nan 8.270 nan 0.000 0.433 42 H N 0.138 119.219 119.070 0.018 0.000 2.572 42 H HA 0.187 4.743 4.556 0.001 0.000 0.278 42 H C 0.882 176.234 175.328 0.040 0.000 1.050 42 H CA 0.472 56.532 56.048 0.019 0.000 1.168 42 H CB 0.188 29.951 29.762 0.003 0.000 1.316 42 H HN 0.148 nan 8.280 nan 0.000 0.610 43 A N 0.279 123.168 122.820 0.116 0.000 2.239 43 A HA -0.033 4.287 4.320 0.001 0.000 0.209 43 A C 1.678 179.274 177.584 0.020 0.000 1.171 43 A CA 0.292 52.380 52.037 0.086 0.000 0.768 43 A CB -0.145 18.875 19.000 0.034 0.000 0.790 43 A HN 0.178 nan 8.150 nan 0.000 0.478 44 K N 0.700 121.076 120.400 -0.040 0.000 3.226 44 K HA 0.254 4.574 4.320 0.001 0.000 0.268 44 K C -0.499 176.061 176.600 -0.067 0.000 1.217 44 K CA 0.078 56.328 56.287 -0.063 0.000 1.242 44 K CB -0.235 32.209 32.500 -0.092 0.000 1.389 44 K HN 0.157 nan 8.250 nan 0.000 0.406 45 S N 0.059 115.750 115.700 -0.015 0.000 2.705 45 S HA 0.149 4.619 4.470 0.001 0.000 0.163 45 S C -0.243 174.380 174.600 0.039 0.000 0.785 45 S CA -0.708 57.498 58.200 0.010 0.000 0.990 45 S CB 0.355 63.566 63.200 0.020 0.000 1.526 45 S HN 0.547 nan 8.310 nan 0.000 0.434 46 G N 1.184 109.993 108.800 0.014 0.000 2.636 46 G HA2 0.479 4.440 3.960 0.001 0.000 0.246 46 G HA3 0.479 4.440 3.960 0.001 0.000 0.246 46 G C 0.467 175.360 174.900 -0.011 0.000 1.216 46 G CA 0.196 45.298 45.100 0.003 0.000 0.854 46 G HN 0.664 nan 8.290 nan 0.000 0.572 47 E N -1.207 118.969 120.200 -0.041 0.000 3.912 47 E HA -0.169 4.181 4.350 0.001 0.000 0.335 47 E C 0.307 176.829 176.600 -0.131 0.000 0.654 47 E CA 1.677 58.031 56.400 -0.078 0.000 1.177 47 E CB -0.769 28.910 29.700 -0.034 0.000 1.650 47 E HN 0.643 nan 8.360 nan 0.000 0.430 48 D N -0.076 120.281 120.400 -0.072 0.000 2.432 48 D HA 0.487 5.127 4.640 0.001 0.000 0.258 48 D C 0.699 176.919 176.300 -0.133 0.000 1.146 48 D CA -0.170 53.796 54.000 -0.057 0.000 1.015 48 D CB 0.688 41.548 40.800 0.100 0.000 1.107 48 D HN 0.093 nan 8.370 nan 0.000 0.529 49 I N 0.238 120.741 120.570 -0.110 0.000 7.571 49 I HA -0.283 3.887 4.170 0.001 0.000 0.126 49 I C -0.697 175.306 176.117 -0.191 0.000 1.842 49 I CA 0.066 61.299 61.300 -0.112 0.000 2.038 49 I CB -1.322 36.641 38.000 -0.061 0.000 3.675 49 I HN 0.174 nan 8.210 nan 0.000 0.169 50 F N 3.907 123.828 119.950 -0.048 0.000 2.377 50 F HA 0.766 5.294 4.527 0.001 0.000 0.328 50 F C 1.237 177.008 175.800 -0.049 0.000 1.094 50 F CA 0.324 58.303 58.000 -0.035 0.000 1.093 50 F CB 1.662 40.642 39.000 -0.034 0.000 1.214 50 F HN 0.430 nan 8.300 nan 0.000 0.518 51 G N 1.194 110.088 108.800 0.157 0.000 2.662 51 G HA2 0.548 4.509 3.960 0.001 0.000 0.302 51 G HA3 0.548 4.509 3.960 0.001 0.000 0.302 51 G C -2.111 172.831 174.900 0.070 0.000 1.389 51 G CA -0.683 44.464 45.100 0.079 0.000 0.998 51 G HN 0.612 nan 8.290 nan 0.000 0.502 52 D N 0.052 120.478 120.400 0.044 0.000 2.523 52 D HA 0.776 5.416 4.640 0.001 0.000 0.236 52 D C -0.036 176.281 176.300 0.029 0.000 1.094 52 D CA -0.828 53.180 54.000 0.013 0.000 0.942 52 D CB 2.418 43.218 40.800 -0.000 0.000 1.447 52 D HN 1.168 nan 8.370 nan 0.000 0.479 53 G N -0.670 108.139 108.800 0.014 0.000 2.361 53 G HA2 0.358 4.318 3.960 0.001 0.000 0.299 53 G HA3 0.358 4.318 3.960 0.001 0.000 0.299 53 G C -1.391 173.518 174.900 0.015 0.000 1.544 53 G CA -0.747 44.387 45.100 0.057 0.000 0.860 53 G HN 0.422 nan 8.290 nan 0.000 0.610 54 V N 0.583 120.517 119.914 0.033 0.000 2.881 54 V HA 0.486 4.607 4.120 0.001 0.000 0.303 54 V C 0.358 176.401 176.094 -0.085 0.000 1.070 54 V CA -0.463 61.785 62.300 -0.087 0.000 1.074 54 V CB 1.525 33.180 31.823 -0.279 0.000 1.012 54 V HN 0.746 nan 8.190 nan 0.000 0.482 55 L N 3.920 125.080 121.223 -0.104 0.000 2.264 55 L HA 0.422 4.762 4.340 0.001 0.000 0.289 55 L C 0.041 176.866 176.870 -0.075 0.000 1.044 55 L CA 0.500 55.296 54.840 -0.073 0.000 0.807 55 L CB 0.867 42.881 42.059 -0.075 0.000 1.192 55 L HN 0.725 nan 8.230 nan 0.000 0.425 56 E N 5.510 125.692 120.200 -0.030 0.000 2.092 56 E HA 0.355 4.705 4.350 0.001 0.000 0.271 56 E C -1.049 175.528 176.600 -0.038 0.000 0.919 56 E CA -0.465 55.921 56.400 -0.022 0.000 0.760 56 E CB 0.887 30.598 29.700 0.018 0.000 1.106 56 E HN 0.584 nan 8.360 nan 0.000 0.408 57 I N 5.267 125.791 120.570 -0.077 0.000 2.315 57 I HA 0.126 4.296 4.170 0.001 0.000 0.291 57 I C 0.017 176.036 176.117 -0.162 0.000 1.006 57 I CA -0.582 60.633 61.300 -0.141 0.000 1.265 57 I CB 0.685 38.619 38.000 -0.110 0.000 1.387 57 I HN 0.366 nan 8.210 nan 0.000 0.475 58 L N 5.592 126.634 121.223 -0.301 0.000 2.469 58 L HA 0.198 4.538 4.340 0.001 0.000 0.253 58 L C 1.174 177.900 176.870 -0.240 0.000 1.143 58 L CA 0.289 54.968 54.840 -0.268 0.000 0.804 58 L CB 0.549 42.402 42.059 -0.344 0.000 1.214 58 L HN 0.547 nan 8.230 nan 0.000 0.476 59 Q N -0.239 119.480 119.800 -0.135 0.000 2.364 59 Q HA -0.111 4.229 4.340 0.001 0.000 0.207 59 Q C 1.174 177.141 176.000 -0.055 0.000 0.970 59 Q CA 1.278 57.040 55.803 -0.068 0.000 0.888 59 Q CB -0.024 28.704 28.738 -0.016 0.000 0.951 59 Q HN 0.646 nan 8.270 nan 0.000 0.469 60 D N -1.389 118.959 120.400 -0.087 0.000 2.144 60 D HA -0.081 4.560 4.640 0.001 0.000 0.199 60 D C 1.079 177.423 176.300 0.075 0.000 0.984 60 D CA 1.655 55.697 54.000 0.068 0.000 0.834 60 D CB 0.185 41.213 40.800 0.380 0.000 0.955 60 D HN 0.467 nan 8.370 nan 0.000 0.465 61 G N -0.008 108.733 108.800 -0.099 0.000 2.227 61 G HA2 -0.156 3.804 3.960 0.001 0.000 0.168 61 G HA3 -0.156 3.804 3.960 0.001 0.000 0.168 61 G C 0.278 175.179 174.900 0.001 0.000 1.006 61 G CA 0.035 45.122 45.100 -0.021 0.000 0.684 61 G HN 0.354 nan 8.290 nan 0.000 0.489 62 F N 0.431 120.347 119.950 -0.058 0.000 2.461 62 F HA 0.938 5.466 4.527 0.001 0.000 0.337 62 F C 0.746 176.398 175.800 -0.248 0.000 1.079 62 F CA -0.746 57.134 58.000 -0.200 0.000 1.032 62 F CB 1.034 39.941 39.000 -0.155 0.000 1.327 62 F HN 0.390 nan 8.300 nan 0.000 0.491 63 G N -0.622 107.959 108.800 -0.365 0.000 2.749 63 G HA2 0.655 4.615 3.960 0.001 0.000 0.300 63 G HA3 0.655 4.615 3.960 0.001 0.000 0.300 63 G C -2.375 172.161 174.900 -0.607 0.000 1.352 63 G CA -0.988 43.888 45.100 -0.373 0.000 0.789 63 G HN 0.555 nan 8.290 nan 0.000 0.509 64 F N -0.661 119.254 119.950 -0.058 0.000 2.588 64 F HA 0.516 5.043 4.527 0.000 0.000 0.310 64 F C 0.072 175.854 175.800 -0.030 0.000 1.082 64 F CA -0.757 57.224 58.000 -0.031 0.000 0.929 64 F CB 2.394 41.375 39.000 -0.031 0.000 1.254 64 F HN 0.110 nan 8.300 nan 0.000 0.455 65 L N 4.307 125.635 121.223 0.175 0.000 2.295 65 L HA 0.417 4.757 4.340 0.001 0.000 0.288 65 L C -0.009 176.953 176.870 0.154 0.000 1.079 65 L CA -0.208 54.698 54.840 0.110 0.000 0.830 65 L CB 0.307 42.411 42.059 0.076 0.000 1.200 65 L HN 0.565 nan 8.230 nan 0.000 0.438 66 R N 1.884 122.466 120.500 0.138 0.000 2.540 66 R HA 0.400 4.741 4.340 0.001 0.000 0.287 66 R C -0.048 176.416 176.300 0.274 0.000 0.980 66 R CA -0.443 55.768 56.100 0.186 0.000 0.966 66 R CB 2.222 32.623 30.300 0.169 0.000 1.106 66 R HN 0.620 nan 8.270 nan 0.000 0.480 67 S N 0.480 116.330 115.700 0.250 0.000 2.565 67 S HA 0.381 4.852 4.470 0.001 0.000 0.290 67 S C 0.732 175.362 174.600 0.050 0.000 1.150 67 S CA -0.456 57.854 58.200 0.182 0.000 1.058 67 S CB 1.977 65.228 63.200 0.085 0.000 1.032 67 S HN 0.690 nan 8.310 nan 0.000 0.510 68 A N 1.866 124.651 122.820 -0.059 0.000 2.021 68 A HA 0.044 4.365 4.320 0.001 0.000 0.216 68 A C 1.671 179.066 177.584 -0.315 0.000 1.163 68 A CA 0.939 52.692 52.037 -0.474 0.000 0.676 68 A CB -0.663 18.202 19.000 -0.225 0.000 0.818 68 A HN 0.970 nan 8.150 nan 0.000 0.453 69 D N -0.135 120.180 120.400 -0.142 0.000 2.392 69 D HA -0.023 4.617 4.640 0.001 0.000 0.228 69 D C 0.600 176.835 176.300 -0.108 0.000 1.003 69 D CA 1.076 55.016 54.000 -0.101 0.000 0.917 69 D CB -0.125 40.645 40.800 -0.050 0.000 0.890 69 D HN 0.311 nan 8.370 nan 0.000 0.532 70 S N -0.632 114.979 115.700 -0.148 0.000 2.819 70 S HA 0.109 4.579 4.470 0.001 0.000 0.249 70 S C 0.249 174.752 174.600 -0.163 0.000 1.030 70 S CA -0.409 57.724 58.200 -0.112 0.000 1.052 70 S CB 0.688 63.857 63.200 -0.052 0.000 1.017 70 S HN 0.165 nan 8.310 nan 0.000 0.576 71 S N 1.599 117.108 115.700 -0.318 0.000 3.614 71 S HA -0.244 4.227 4.470 0.001 0.000 0.360 71 S C -0.194 174.245 174.600 -0.268 0.000 1.023 71 S CA 0.683 58.646 58.200 -0.396 0.000 1.114 71 S CB -2.113 60.994 63.200 -0.155 0.000 0.907 71 S HN 0.654 nan 8.310 nan 0.000 0.470 72 Y N -4.018 116.291 120.300 0.015 0.000 3.491 72 Y HA -0.220 4.330 4.550 0.000 0.000 0.215 72 Y C 0.555 176.455 175.900 0.001 0.000 1.219 72 Y CA 0.330 58.439 58.100 0.015 0.000 1.485 72 Y CB -2.144 36.330 38.460 0.023 0.000 1.450 72 Y HN 0.581 nan 8.280 nan 0.000 0.603 73 L N 1.263 122.524 121.223 0.064 0.000 2.477 73 L HA 0.575 4.915 4.340 0.001 0.000 0.272 73 L C 0.913 177.796 176.870 0.021 0.000 1.157 73 L CA -0.180 54.677 54.840 0.028 0.000 0.889 73 L CB 0.372 42.426 42.059 -0.008 0.000 1.158 73 L HN 0.316 nan 8.230 nan 0.000 0.473 74 A N 4.118 126.936 122.820 -0.003 0.000 2.565 74 A HA 0.507 4.828 4.320 0.001 0.000 0.237 74 A C 0.574 178.139 177.584 -0.031 0.000 1.053 74 A CA 0.665 52.673 52.037 -0.048 0.000 0.755 74 A CB -0.610 18.336 19.000 -0.090 0.000 0.980 74 A HN 1.094 nan 8.150 nan 0.000 0.506 75 G N 1.142 109.930 108.800 -0.020 0.000 2.682 75 G HA2 0.602 4.562 3.960 0.001 0.000 0.290 75 G HA3 0.602 4.562 3.960 0.001 0.000 0.290 75 G C -2.481 172.481 174.900 0.103 0.000 1.425 75 G CA -0.484 44.633 45.100 0.027 0.000 0.807 75 G HN 0.304 nan 8.290 nan 0.000 0.482 76 P HA 0.034 nan 4.420 nan 0.000 0.219 76 P C 0.899 178.392 177.300 0.322 0.000 1.150 76 P CA 1.230 64.384 63.100 0.091 0.000 0.814 76 P CB 0.112 31.704 31.700 -0.180 0.000 0.787 77 D N -1.294 119.278 120.400 0.287 0.000 2.352 77 D HA -0.028 4.612 4.640 0.001 0.000 0.232 77 D C -0.056 176.416 176.300 0.287 0.000 1.055 77 D CA 0.057 54.256 54.000 0.332 0.000 0.891 77 D CB -1.003 39.915 40.800 0.197 0.000 0.897 77 D HN 0.067 nan 8.370 nan 0.000 0.529 78 D N 0.448 121.027 120.400 0.298 0.000 2.362 78 D HA 0.248 4.888 4.640 0.001 0.000 0.242 78 D C 0.440 176.983 176.300 0.404 0.000 1.132 78 D CA -0.159 53.994 54.000 0.255 0.000 0.907 78 D CB 1.173 42.020 40.800 0.080 0.000 1.195 78 D HN 0.146 nan 8.370 nan 0.000 0.429 79 I N 1.785 122.577 120.570 0.371 0.000 2.359 79 I HA 0.122 4.292 4.170 0.001 0.000 0.294 79 I C -0.306 176.016 176.117 0.342 0.000 0.987 79 I CA -1.068 60.456 61.300 0.372 0.000 1.225 79 I CB 0.933 39.069 38.000 0.225 0.000 1.366 79 I HN 0.252 nan 8.210 nan 0.000 0.466 80 Y N 7.205 127.611 120.300 0.175 0.000 2.442 80 Y HA 0.393 4.944 4.550 0.001 0.000 0.330 80 Y C -0.581 175.241 175.900 -0.130 0.000 1.129 80 Y CA -0.178 57.826 58.100 -0.160 0.000 1.365 80 Y CB 0.724 39.161 38.460 -0.040 0.000 1.233 80 Y HN 0.243 nan 8.280 nan 0.000 0.529 81 V N 6.325 125.640 119.914 -0.998 0.000 2.531 81 V HA 0.343 4.464 4.120 0.001 0.000 0.301 81 V C -0.450 175.091 176.094 -0.923 0.000 1.034 81 V CA -0.884 61.001 62.300 -0.692 0.000 0.865 81 V CB 1.555 33.172 31.823 -0.342 0.000 0.995 81 V HN 0.879 nan 8.190 nan 0.000 0.424 82 S N 4.344 119.711 115.700 -0.556 0.000 2.584 82 S HA 0.402 4.873 4.470 0.001 0.000 0.273 82 S C -1.836 172.699 174.600 -0.108 0.000 1.311 82 S CA -1.184 56.845 58.200 -0.286 0.000 1.034 82 S CB 1.458 64.641 63.200 -0.029 0.000 0.939 82 S HN 0.506 nan 8.310 nan 0.000 0.513 83 P HA -0.170 nan 4.420 nan 0.000 0.217 83 P C 1.778 179.078 177.300 0.001 0.000 1.148 83 P CA 1.674 64.786 63.100 0.020 0.000 0.828 83 P CB -0.068 31.676 31.700 0.073 0.000 0.783 84 S N -0.813 114.889 115.700 0.004 0.000 2.345 84 S HA -0.222 4.249 4.470 0.001 0.000 0.219 84 S C 2.064 176.649 174.600 -0.024 0.000 1.031 84 S CA 1.143 59.335 58.200 -0.013 0.000 0.984 84 S CB -1.122 62.076 63.200 -0.003 0.000 0.874 84 S HN 0.100 nan 8.310 nan 0.000 0.451 85 Q N 0.488 120.290 119.800 0.004 0.000 2.096 85 Q HA -0.113 4.227 4.340 0.001 0.000 0.208 85 Q C 2.245 178.300 176.000 0.092 0.000 0.993 85 Q CA 2.160 58.006 55.803 0.071 0.000 0.862 85 Q CB -0.495 28.284 28.738 0.069 0.000 0.915 85 Q HN 0.642 nan 8.270 nan 0.000 0.416 86 I N 0.148 120.732 120.570 0.023 0.000 2.163 86 I HA -0.330 3.840 4.170 0.001 0.000 0.243 86 I C 2.439 178.566 176.117 0.016 0.000 1.085 86 I CA 1.374 62.687 61.300 0.022 0.000 1.347 86 I CB -0.182 37.806 38.000 -0.020 0.000 1.044 86 I HN 0.150 nan 8.210 nan 0.000 0.408 87 R N -0.103 120.385 120.500 -0.019 0.000 2.092 87 R HA -0.189 4.152 4.340 0.001 0.000 0.231 87 R C 2.396 178.637 176.300 -0.099 0.000 1.119 87 R CA 1.129 57.204 56.100 -0.042 0.000 0.970 87 R CB -0.347 29.928 30.300 -0.042 0.000 0.864 87 R HN 0.171 nan 8.270 nan 0.000 0.440 88 R N 0.810 121.203 120.500 -0.179 0.000 2.097 88 R HA -0.151 4.189 4.340 0.001 0.000 0.236 88 R C 1.221 177.202 176.300 -0.531 0.000 1.135 88 R CA 1.882 57.714 56.100 -0.447 0.000 0.934 88 R CB -0.521 29.350 30.300 -0.715 0.000 0.846 88 R HN 0.153 nan 8.270 nan 0.000 0.431 89 F N -0.107 119.836 119.950 -0.013 0.000 2.664 89 F HA 0.319 4.846 4.527 0.000 0.000 0.303 89 F C 0.465 176.260 175.800 -0.008 0.000 1.092 89 F CA -0.203 57.792 58.000 -0.009 0.000 1.305 89 F CB -0.186 38.807 39.000 -0.012 0.000 1.054 89 F HN 0.105 nan 8.300 nan 0.000 0.565 90 N N 1.678 120.427 118.700 0.082 0.000 2.746 90 N HA -0.198 4.543 4.740 0.001 0.000 0.250 90 N C -0.646 174.906 175.510 0.069 0.000 1.055 90 N CA 0.278 53.361 53.050 0.055 0.000 0.699 90 N CB -1.273 37.243 38.487 0.048 0.000 0.919 90 N HN 0.271 nan 8.380 nan 0.000 0.548 91 L N 0.134 121.399 121.223 0.071 0.000 2.439 91 L HA 0.452 4.792 4.340 0.001 0.000 0.261 91 L C 1.158 178.040 176.870 0.019 0.000 1.153 91 L CA -0.225 54.645 54.840 0.050 0.000 0.808 91 L CB 0.875 42.961 42.059 0.045 0.000 1.126 91 L HN 0.090 nan 8.230 nan 0.000 0.460 92 R N -0.468 120.036 120.500 0.007 0.000 2.698 92 R HA 0.301 4.642 4.340 0.001 0.000 0.275 92 R C -0.803 175.484 176.300 -0.021 0.000 1.001 92 R CA -0.747 55.354 56.100 0.001 0.000 0.896 92 R CB 2.252 32.564 30.300 0.019 0.000 1.218 92 R HN 0.723 nan 8.270 nan 0.000 0.462 93 T N -0.706 113.833 114.554 -0.025 0.000 2.867 93 T HA 0.286 4.636 4.350 0.001 0.000 0.297 93 T C 1.039 175.705 174.700 -0.056 0.000 0.989 93 T CA 1.115 63.188 62.100 -0.045 0.000 1.159 93 T CB 0.653 69.500 68.868 -0.036 0.000 0.928 93 T HN 0.848 nan 8.240 nan 0.000 0.538 94 G N 2.989 111.736 108.800 -0.089 0.000 2.184 94 G HA2 -0.168 3.792 3.960 0.001 0.000 0.206 94 G HA3 -0.168 3.792 3.960 0.001 0.000 0.206 94 G C -0.235 174.617 174.900 -0.080 0.000 0.995 94 G CA -0.153 44.888 45.100 -0.099 0.000 0.651 94 G HN 0.811 nan 8.290 nan 0.000 0.511 95 D N 2.107 122.463 120.400 -0.073 0.000 2.371 95 D HA 0.396 5.037 4.640 0.001 0.000 0.256 95 D C 0.706 176.929 176.300 -0.129 0.000 1.193 95 D CA 0.693 54.644 54.000 -0.082 0.000 0.881 95 D CB 1.024 41.786 40.800 -0.064 0.000 1.143 95 D HN 0.124 nan 8.370 nan 0.000 0.473 96 T N 3.142 117.587 114.554 -0.182 0.000 2.884 96 T HA 0.415 4.765 4.350 0.001 0.000 0.298 96 T C 0.613 175.124 174.700 -0.314 0.000 0.998 96 T CA -0.093 61.849 62.100 -0.264 0.000 1.124 96 T CB 0.579 69.188 68.868 -0.433 0.000 0.931 96 T HN 0.211 nan 8.240 nan 0.000 0.531 97 I N 1.901 122.326 120.570 -0.242 0.000 2.610 97 I HA 0.290 4.460 4.170 0.001 0.000 0.289 97 I C -0.266 175.765 176.117 -0.144 0.000 1.163 97 I CA -0.629 60.550 61.300 -0.202 0.000 1.044 97 I CB 2.287 40.201 38.000 -0.143 0.000 1.251 97 I HN 0.514 nan 8.210 nan 0.000 0.424 98 S N 2.685 118.302 115.700 -0.139 0.000 2.621 98 S HA 0.983 5.453 4.470 0.001 0.000 0.302 98 S C -0.051 174.544 174.600 -0.009 0.000 1.093 98 S CA -0.491 57.680 58.200 -0.049 0.000 1.017 98 S CB 2.323 65.494 63.200 -0.049 0.000 1.077 98 S HN 0.967 nan 8.310 nan 0.000 0.517 99 G N 1.171 110.021 108.800 0.083 0.000 2.320 99 G HA2 0.361 4.322 3.960 0.001 0.000 0.296 99 G HA3 0.361 4.322 3.960 0.001 0.000 0.296 99 G C -2.223 172.710 174.900 0.055 0.000 1.306 99 G CA -0.877 44.263 45.100 0.066 0.000 0.836 99 G HN 0.521 nan 8.290 nan 0.000 0.517 100 K N 0.923 121.292 120.400 -0.052 0.000 2.211 100 K HA 0.512 4.832 4.320 0.001 0.000 0.275 100 K C 0.385 176.962 176.600 -0.038 0.000 1.024 100 K CA -0.614 55.575 56.287 -0.163 0.000 0.887 100 K CB 1.658 34.007 32.500 -0.253 0.000 1.084 100 K HN 0.548 nan 8.250 nan 0.000 0.463 101 I N 0.355 120.925 120.570 -0.000 0.000 2.676 101 I HA 0.569 4.740 4.170 0.001 0.000 0.309 101 I C -0.564 175.659 176.117 0.177 0.000 0.990 101 I CA -1.026 60.343 61.300 0.115 0.000 1.168 101 I CB 1.634 39.729 38.000 0.158 0.000 1.343 101 I HN 0.602 nan 8.210 nan 0.000 0.482 102 R N 2.990 123.635 120.500 0.242 0.000 2.807 102 R HA 0.779 5.120 4.340 0.001 0.000 0.276 102 R C -3.081 173.274 176.300 0.091 0.000 0.979 102 R CA -1.853 54.356 56.100 0.181 0.000 0.928 102 R CB 0.535 30.874 30.300 0.065 0.000 1.191 102 R HN 0.323 nan 8.270 nan 0.000 0.471 103 P HA 0.089 nan 4.420 nan 0.000 0.269 103 P C -2.417 174.553 177.300 -0.551 0.000 1.217 103 P CA -0.954 61.577 63.100 -0.949 0.000 0.783 103 P CB -0.138 31.262 31.700 -0.500 0.000 0.898 104 P HA 0.120 nan 4.420 nan 0.000 0.268 104 P C -0.479 176.715 177.300 -0.177 0.000 1.205 104 P CA 0.324 63.281 63.100 -0.240 0.000 0.771 104 P CB 0.380 31.986 31.700 -0.156 0.000 0.858 105 K N 2.490 122.821 120.400 -0.114 0.000 2.172 105 K HA 0.134 4.454 4.320 0.001 0.000 0.276 105 K C 0.098 176.654 176.600 -0.074 0.000 1.013 105 K CA -0.511 55.724 56.287 -0.087 0.000 0.913 105 K CB 0.568 33.028 32.500 -0.066 0.000 1.055 105 K HN 0.479 nan 8.250 nan 0.000 0.461 106 E N 1.285 121.448 120.200 -0.063 0.000 3.131 106 E HA -0.189 4.161 4.350 0.001 0.000 0.258 106 E C 0.791 177.360 176.600 -0.051 0.000 0.901 106 E CA 0.632 57.002 56.400 -0.051 0.000 0.964 106 E CB -0.248 29.428 29.700 -0.040 0.000 0.903 106 E HN 0.946 nan 8.360 nan 0.000 0.537 107 G N 2.854 111.623 108.800 -0.053 0.000 2.307 107 G HA2 -0.237 3.723 3.960 0.001 0.000 0.210 107 G HA3 -0.237 3.723 3.960 0.001 0.000 0.210 107 G C 0.143 175.001 174.900 -0.070 0.000 1.005 107 G CA -0.029 45.037 45.100 -0.056 0.000 0.634 107 G HN 0.533 nan 8.290 nan 0.000 0.496 108 E N -0.443 119.710 120.200 -0.078 0.000 2.330 108 E HA 0.726 5.076 4.350 0.001 0.000 0.256 108 E C 0.967 177.511 176.600 -0.093 0.000 1.146 108 E CA -0.784 55.563 56.400 -0.088 0.000 0.945 108 E CB 1.115 30.761 29.700 -0.091 0.000 1.182 108 E HN 0.201 nan 8.360 nan 0.000 0.480 109 R N -0.437 119.997 120.500 -0.110 0.000 2.492 109 R HA 0.158 4.498 4.340 0.001 0.000 0.219 109 R C -0.290 175.792 176.300 -0.363 0.000 0.886 109 R CA 0.110 56.024 56.100 -0.311 0.000 1.003 109 R CB 0.686 30.658 30.300 -0.548 0.000 1.345 109 R HN 0.424 nan 8.270 nan 0.000 0.631 110 Y N -0.958 119.449 120.300 0.178 0.000 2.562 110 Y HA 0.366 4.916 4.550 0.001 0.000 0.343 110 Y C -0.061 176.004 175.900 0.276 0.000 1.025 110 Y CA -1.287 57.027 58.100 0.357 0.000 1.082 110 Y CB 0.893 39.621 38.460 0.446 0.000 1.264 110 Y HN -0.233 nan 8.280 nan 0.000 0.478 111 F N 1.362 121.556 119.950 0.407 0.000 2.553 111 F HA 0.397 4.925 4.527 0.001 0.000 0.356 111 F C 0.671 176.651 175.800 0.299 0.000 1.142 111 F CA 0.236 58.383 58.000 0.246 0.000 1.322 111 F CB 0.444 39.544 39.000 0.168 0.000 1.126 111 F HN 0.517 nan 8.300 nan 0.000 0.599 112 A N 2.685 125.730 122.820 0.375 0.000 2.350 112 A HA 0.659 4.980 4.320 0.001 0.000 0.318 112 A C -1.414 176.311 177.584 0.234 0.000 1.132 112 A CA -0.869 51.375 52.037 0.344 0.000 0.811 112 A CB 1.129 20.343 19.000 0.357 0.000 1.313 112 A HN 0.630 nan 8.150 nan 0.000 0.454 113 L N 1.474 122.791 121.223 0.156 0.000 2.456 113 L HA 0.197 4.538 4.340 0.001 0.000 0.277 113 L C 0.869 177.790 176.870 0.085 0.000 1.124 113 L CA 0.121 55.014 54.840 0.088 0.000 0.880 113 L CB 0.197 42.271 42.059 0.026 0.000 1.192 113 L HN 0.791 nan 8.230 nan 0.000 0.463 114 L N 4.622 125.889 121.223 0.074 0.000 2.068 114 L HA 0.154 4.494 4.340 0.001 0.000 0.204 114 L C 0.420 177.320 176.870 0.049 0.000 1.076 114 L CA 1.283 56.157 54.840 0.058 0.000 0.753 114 L CB -0.030 42.052 42.059 0.037 0.000 0.910 114 L HN 0.601 nan 8.230 nan 0.000 0.439 115 K N -0.690 119.728 120.400 0.031 0.000 2.535 115 K HA 0.414 4.734 4.320 0.001 0.000 0.251 115 K C -1.440 175.158 176.600 -0.003 0.000 0.942 115 K CA -0.765 55.540 56.287 0.030 0.000 0.798 115 K CB 2.610 35.119 32.500 0.015 0.000 1.267 115 K HN -0.241 nan 8.250 nan 0.000 0.434 116 V N 3.496 123.386 119.914 -0.040 0.000 2.508 116 V HA 0.036 4.156 4.120 0.001 0.000 0.281 116 V C 0.681 176.688 176.094 -0.145 0.000 1.041 116 V CA -0.275 61.925 62.300 -0.165 0.000 1.016 116 V CB 0.796 32.349 31.823 -0.450 0.000 0.984 116 V HN 0.727 nan 8.190 nan 0.000 0.478 117 N N 2.858 121.503 118.700 -0.091 0.000 2.322 117 N HA 0.102 4.842 4.740 0.001 0.000 0.186 117 N C 0.559 176.008 175.510 -0.102 0.000 1.037 117 N CA 0.710 53.733 53.050 -0.046 0.000 0.869 117 N CB 0.374 38.893 38.487 0.053 0.000 1.036 117 N HN 0.743 nan 8.380 nan 0.000 0.439 118 E N -0.215 119.905 120.200 -0.134 0.000 2.359 118 E HA 0.579 4.930 4.350 0.001 0.000 0.266 118 E C -1.210 175.247 176.600 -0.237 0.000 0.920 118 E CA -0.712 55.589 56.400 -0.165 0.000 0.788 118 E CB 3.171 32.784 29.700 -0.145 0.000 1.279 118 E HN -0.277 nan 8.360 nan 0.000 0.438 119 V N 2.942 122.720 119.914 -0.227 0.000 2.567 119 V HA 0.157 4.277 4.120 0.001 0.000 0.298 119 V C -0.565 175.397 176.094 -0.220 0.000 1.047 119 V CA -0.915 61.249 62.300 -0.226 0.000 0.880 119 V CB 1.457 33.180 31.823 -0.167 0.000 1.009 119 V HN 0.752 nan 8.190 nan 0.000 0.429 120 N N 4.582 123.073 118.700 -0.348 0.000 2.721 120 N HA -0.252 4.488 4.740 0.001 0.000 0.249 120 N C 0.269 175.653 175.510 -0.210 0.000 1.072 120 N CA 1.295 54.137 53.050 -0.347 0.000 0.710 120 N CB -1.236 37.069 38.487 -0.303 0.000 0.993 120 N HN 0.918 nan 8.380 nan 0.000 0.547 121 F N -3.229 116.624 119.950 -0.161 0.000 3.034 121 F HA -0.295 4.233 4.527 0.001 0.000 0.286 121 F C 0.770 176.511 175.800 -0.098 0.000 0.804 121 F CA 1.227 59.153 58.000 -0.124 0.000 1.161 121 F CB -1.267 37.657 39.000 -0.127 0.000 1.317 121 F HN 0.230 nan 8.300 nan 0.000 0.453 122 D N 0.280 120.693 120.400 0.022 0.000 2.533 122 D HA 0.320 4.960 4.640 0.001 0.000 0.247 122 D C -0.395 175.918 176.300 0.021 0.000 1.056 122 D CA -0.786 53.248 54.000 0.056 0.000 1.054 122 D CB 1.298 42.181 40.800 0.138 0.000 1.400 122 D HN -0.011 nan 8.370 nan 0.000 0.533 123 K N 1.713 122.135 120.400 0.037 0.000 2.466 123 K HA 0.044 4.365 4.320 0.001 0.000 0.278 123 K C -1.787 174.819 176.600 0.009 0.000 1.048 123 K CA -0.840 55.459 56.287 0.020 0.000 1.088 123 K CB 0.287 32.810 32.500 0.038 0.000 0.884 123 K HN 0.178 nan 8.250 nan 0.000 0.478 124 P HA -0.227 nan 4.420 nan 0.000 0.219 124 P C 0.108 177.446 177.300 0.063 0.000 1.151 124 P CA 1.546 64.569 63.100 -0.129 0.000 0.850 124 P CB 0.182 31.719 31.700 -0.272 0.000 0.784 125 E N -2.364 117.909 120.200 0.120 0.000 2.501 125 E HA 0.123 4.474 4.350 0.001 0.000 0.200 125 E C 0.275 176.932 176.600 0.094 0.000 1.016 125 E CA -0.279 56.214 56.400 0.155 0.000 0.921 125 E CB -0.072 29.720 29.700 0.154 0.000 1.034 125 E HN 0.287 nan 8.360 nan 0.000 0.468 130 K N 0.966 121.339 120.400 -0.045 0.000 2.440 130 K HA 0.229 4.550 4.320 0.001 0.000 0.270 130 K C 0.248 176.839 176.600 -0.014 0.000 0.980 130 K CA 0.262 56.539 56.287 -0.016 0.000 0.953 130 K CB 0.582 33.075 32.500 -0.012 0.000 0.925 130 K HN 0.371 nan 8.250 nan 0.000 0.497 131 I N 3.088 123.672 120.570 0.023 0.000 2.428 131 I HA -0.049 4.121 4.170 0.001 0.000 0.289 131 I C 1.783 177.894 176.117 -0.011 0.000 1.019 131 I CA -0.268 61.050 61.300 0.030 0.000 1.351 131 I CB 0.734 38.821 38.000 0.145 0.000 1.412 131 I HN 0.644 nan 8.210 nan 0.000 0.513 132 L N 5.393 126.542 121.223 -0.123 0.000 2.123 132 L HA -0.297 4.044 4.340 0.001 0.000 0.217 132 L C 2.093 178.885 176.870 -0.130 0.000 1.081 132 L CA 2.143 56.878 54.840 -0.175 0.000 0.772 132 L CB -0.281 41.608 42.059 -0.285 0.000 0.890 132 L HN 0.525 nan 8.230 nan 0.000 0.437 133 F N 0.646 120.584 119.950 -0.020 0.000 2.147 133 F HA -0.245 4.282 4.527 0.001 0.000 0.301 133 F C 1.560 177.351 175.800 -0.016 0.000 1.084 133 F CA 1.575 59.565 58.000 -0.017 0.000 1.268 133 F CB -0.557 38.436 39.000 -0.012 0.000 1.009 133 F HN 0.385 nan 8.300 nan 0.000 0.486 134 E N 0.373 120.665 120.200 0.154 0.000 2.546 134 E HA 0.301 4.652 4.350 0.001 0.000 0.227 134 E C -1.022 175.598 176.600 0.034 0.000 1.009 134 E CA -0.485 55.965 56.400 0.083 0.000 0.813 134 E CB 0.038 29.782 29.700 0.074 0.000 1.269 134 E HN 0.082 nan 8.360 nan 0.000 0.432 135 N N 2.761 121.473 118.700 0.020 0.000 2.478 135 N HA 0.256 4.996 4.740 0.001 0.000 0.291 135 N C -0.594 174.914 175.510 -0.002 0.000 1.090 135 N CA -0.557 52.492 53.050 -0.002 0.000 0.911 135 N CB 1.908 40.383 38.487 -0.020 0.000 1.546 135 N HN 0.387 nan 8.380 nan 0.000 0.500 136 L N 1.383 122.604 121.223 -0.003 0.000 2.490 136 L HA 0.167 4.507 4.340 0.001 0.000 0.274 136 L C 0.906 177.770 176.870 -0.010 0.000 1.201 136 L CA 0.346 55.184 54.840 -0.004 0.000 0.869 136 L CB 0.059 42.116 42.059 -0.004 0.000 1.123 136 L HN 0.591 nan 8.230 nan 0.000 0.484 137 T N 0.717 115.265 114.554 -0.010 0.000 3.053 137 T HA 0.450 4.800 4.350 0.001 0.000 0.363 137 T C -2.074 172.617 174.700 -0.014 0.000 1.239 137 T CA -1.844 60.246 62.100 -0.016 0.000 1.071 137 T CB 0.786 69.642 68.868 -0.019 0.000 1.089 137 T HN 0.261 nan 8.240 nan 0.000 0.527 138 P HA 0.048 nan 4.420 nan 0.000 0.271 138 P C 0.958 178.250 177.300 -0.013 0.000 1.212 138 P CA -0.350 62.743 63.100 -0.012 0.000 0.788 138 P CB 0.578 32.271 31.700 -0.012 0.000 0.865 139 L N -0.373 120.845 121.223 -0.009 0.000 2.784 139 L HA -0.145 4.196 4.340 0.001 0.000 0.247 139 L C 1.607 178.470 176.870 -0.012 0.000 1.162 139 L CA 1.146 55.981 54.840 -0.008 0.000 0.881 139 L CB -2.181 39.877 42.059 -0.001 0.000 1.032 139 L HN 0.737 nan 8.230 nan 0.000 0.446 140 H N -1.677 117.383 119.070 -0.017 0.000 2.690 140 H HA -0.071 4.486 4.556 0.001 0.000 0.309 140 H C 0.781 176.100 175.328 -0.016 0.000 1.138 140 H CA 0.498 56.532 56.048 -0.023 0.000 1.142 140 H CB -1.993 27.749 29.762 -0.034 0.000 1.410 140 H HN 0.599 nan 8.280 nan 0.000 0.409 141 A N 1.279 124.094 122.820 -0.008 0.000 3.253 141 A HA 0.554 4.875 4.320 0.001 0.000 0.290 141 A C 0.078 177.663 177.584 0.002 0.000 0.950 141 A CA 0.156 52.193 52.037 -0.001 0.000 0.986 141 A CB 0.016 19.020 19.000 0.006 0.000 1.104 141 A HN 1.395 nan 8.150 nan 0.000 0.481 142 N N -0.960 117.738 118.700 -0.003 0.000 2.484 142 N HA 0.377 5.118 4.740 0.001 0.000 0.269 142 N C -0.490 175.016 175.510 -0.006 0.000 1.237 142 N CA 0.112 53.161 53.050 -0.001 0.000 0.838 142 N CB 1.053 39.539 38.487 -0.000 0.000 1.593 142 N HN 1.021 nan 8.380 nan 0.000 0.485 143 S N -0.722 114.978 115.700 0.000 0.000 3.430 143 S HA -0.279 4.191 4.470 0.001 0.000 0.442 143 S C 0.269 174.863 174.600 -0.009 0.000 0.845 143 S CA 0.532 58.731 58.200 -0.001 0.000 1.357 143 S CB -1.547 61.647 63.200 -0.010 0.000 0.925 143 S HN 1.047 nan 8.310 nan 0.000 0.642 144 R N 2.675 123.179 120.500 0.006 0.000 2.784 144 R HA 0.421 4.762 4.340 0.001 0.000 0.266 144 R C -0.057 176.246 176.300 0.004 0.000 1.044 144 R CA -0.358 55.747 56.100 0.007 0.000 1.151 144 R CB 0.332 30.648 30.300 0.026 0.000 1.037 144 R HN 0.640 nan 8.270 nan 0.000 0.478 145 L N 3.691 124.912 121.223 -0.004 0.000 2.288 145 L HA 0.333 4.674 4.340 0.001 0.000 0.283 145 L C 0.601 177.531 176.870 0.100 0.000 1.072 145 L CA -0.399 54.438 54.840 -0.006 0.000 0.862 145 L CB 0.739 42.760 42.059 -0.065 0.000 1.245 145 L HN 0.712 nan 8.230 nan 0.000 0.432 153 S N -1.623 114.011 115.700 -0.111 0.000 3.565 153 S HA 0.634 5.104 4.470 0.001 0.000 0.242 153 S C 2.309 176.823 174.600 -0.145 0.000 1.023 153 S CA 0.529 58.663 58.200 -0.109 0.000 1.300 153 S CB 0.532 63.678 63.200 -0.090 0.000 1.198 153 S HN 1.434 nan 8.310 nan 0.000 0.697 154 T N 1.195 115.654 114.554 -0.159 0.000 2.624 154 T HA -0.201 4.150 4.350 0.001 0.000 0.268 154 T C 1.298 175.827 174.700 -0.284 0.000 1.041 154 T CA 1.921 63.872 62.100 -0.247 0.000 1.159 154 T CB -0.961 67.761 68.868 -0.243 0.000 0.863 154 T HN 0.513 nan 8.240 nan 0.000 0.434 155 E N 0.815 120.890 120.200 -0.210 0.000 2.171 155 E HA -0.202 4.148 4.350 0.001 0.000 0.197 155 E C 2.036 178.532 176.600 -0.173 0.000 0.997 155 E CA 1.428 57.719 56.400 -0.183 0.000 0.810 155 E CB -0.288 29.332 29.700 -0.133 0.000 0.738 155 E HN 0.582 nan 8.360 nan 0.000 0.467 156 D N 0.418 120.716 120.400 -0.171 0.000 2.234 156 D HA -0.047 4.593 4.640 0.001 0.000 0.205 156 D C 2.053 178.273 176.300 -0.133 0.000 0.962 156 D CA 0.215 54.129 54.000 -0.143 0.000 0.855 156 D CB 0.037 40.752 40.800 -0.141 0.000 0.951 156 D HN 0.122 nan 8.370 nan 0.000 0.500 157 L N 0.193 121.314 121.223 -0.170 0.000 2.034 157 L HA -0.271 4.070 4.340 0.001 0.000 0.217 157 L C 2.479 179.283 176.870 -0.110 0.000 1.077 157 L CA 1.625 56.370 54.840 -0.158 0.000 0.769 157 L CB -1.125 40.799 42.059 -0.226 0.000 0.890 157 L HN 0.067 nan 8.230 nan 0.000 0.435 158 T N -0.108 114.377 114.554 -0.116 0.000 2.597 158 T HA -0.301 4.049 4.350 0.001 0.000 0.267 158 T C 1.986 176.667 174.700 -0.031 0.000 1.053 158 T CA 1.788 63.857 62.100 -0.052 0.000 1.165 158 T CB -0.401 68.441 68.868 -0.043 0.000 0.863 158 T HN 0.518 nan 8.240 nan 0.000 0.427 159 A N 2.331 125.126 122.820 -0.042 0.000 1.869 159 A HA -0.238 4.083 4.320 0.001 0.000 0.218 159 A C 2.361 179.936 177.584 -0.014 0.000 1.203 159 A CA 1.876 53.900 52.037 -0.022 0.000 0.638 159 A CB -0.622 18.359 19.000 -0.032 0.000 0.831 159 A HN 0.346 nan 8.150 nan 0.000 0.450 160 R N -0.591 119.889 120.500 -0.033 0.000 2.119 160 R HA -0.150 4.190 4.340 0.001 0.000 0.246 160 R C 2.138 178.430 176.300 -0.013 0.000 1.146 160 R CA 1.583 57.663 56.100 -0.032 0.000 0.962 160 R CB -1.443 28.819 30.300 -0.064 0.000 0.863 160 R HN 0.469 nan 8.270 nan 0.000 0.442 161 V N 1.632 121.544 119.914 -0.003 0.000 2.229 161 V HA -0.216 3.905 4.120 0.001 0.000 0.243 161 V C 2.595 178.712 176.094 0.039 0.000 1.042 161 V CA 1.574 63.900 62.300 0.044 0.000 1.000 161 V CB -0.658 31.198 31.823 0.055 0.000 0.637 161 V HN 0.195 nan 8.190 nan 0.000 0.446 162 L N 0.036 121.271 121.223 0.019 0.000 2.064 162 L HA -0.314 4.027 4.340 0.001 0.000 0.216 162 L C 2.343 179.213 176.870 0.001 0.000 1.077 162 L CA 2.185 57.028 54.840 0.006 0.000 0.766 162 L CB -0.462 41.603 42.059 0.011 0.000 0.890 162 L HN 0.413 nan 8.230 nan 0.000 0.435 163 D N -0.761 119.648 120.400 0.016 0.000 2.178 163 D HA -0.127 4.514 4.640 0.001 0.000 0.202 163 D C 2.141 178.466 176.300 0.042 0.000 0.974 163 D CA 1.196 55.214 54.000 0.030 0.000 0.841 163 D CB 0.118 40.940 40.800 0.037 0.000 0.953 163 D HN 0.366 nan 8.370 nan 0.000 0.478 164 L N -0.425 120.827 121.223 0.049 0.000 2.298 164 L HA 0.172 4.512 4.340 0.001 0.000 0.209 164 L C 2.461 179.314 176.870 -0.027 0.000 1.084 164 L CA 0.649 55.550 54.840 0.102 0.000 0.816 164 L CB -0.200 41.958 42.059 0.164 0.000 0.967 164 L HN -0.118 nan 8.230 nan 0.000 0.460 165 A N -0.067 122.674 122.820 -0.131 0.000 1.898 165 A HA -0.023 4.298 4.320 0.001 0.000 0.214 165 A C 1.373 178.774 177.584 -0.304 0.000 1.183 165 A CA 1.358 53.124 52.037 -0.452 0.000 0.622 165 A CB -0.142 18.704 19.000 -0.257 0.000 0.824 165 A HN 0.421 nan 8.150 nan 0.000 0.444 166 S N -1.322 114.297 115.700 -0.135 0.000 2.708 166 S HA 0.431 4.901 4.470 0.001 0.000 0.141 166 S C -3.219 171.363 174.600 -0.029 0.000 1.349 166 S CA -1.300 56.853 58.200 -0.079 0.000 1.206 166 S CB 0.266 63.437 63.200 -0.047 0.000 1.603 166 S HN 0.041 nan 8.310 nan 0.000 0.415 167 P HA 0.185 nan 4.420 nan 0.000 0.261 167 P C -0.512 176.792 177.300 0.007 0.000 1.173 167 P CA 0.327 63.428 63.100 0.002 0.000 0.760 167 P CB 0.215 31.918 31.700 0.005 0.000 0.783 168 I N 2.186 122.765 120.570 0.014 0.000 2.437 168 I HA 0.546 4.717 4.170 0.001 0.000 0.298 168 I C 1.190 177.306 176.117 -0.001 0.000 0.984 168 I CA -0.274 61.032 61.300 0.009 0.000 1.214 168 I CB 1.804 39.812 38.000 0.014 0.000 1.365 168 I HN 0.307 nan 8.210 nan 0.000 0.469 169 G N 3.617 112.411 108.800 -0.010 0.000 2.552 169 G HA2 0.517 4.478 3.960 0.001 0.000 0.324 169 G HA3 0.517 4.478 3.960 0.001 0.000 0.324 169 G C -0.586 174.290 174.900 -0.040 0.000 1.217 169 G CA -0.926 44.161 45.100 -0.022 0.000 0.989 169 G HN 0.504 nan 8.290 nan 0.000 0.490 170 R N -0.089 120.379 120.500 -0.053 0.000 2.345 170 R HA 0.400 4.740 4.340 0.001 0.000 0.331 170 R C 0.971 177.242 176.300 -0.049 0.000 1.067 170 R CA 1.173 57.235 56.100 -0.064 0.000 0.962 170 R CB 0.357 30.614 30.300 -0.070 0.000 0.987 170 R HN 1.055 nan 8.270 nan 0.000 0.451 171 G N 2.086 110.856 108.800 -0.050 0.000 2.175 171 G HA2 -0.196 3.764 3.960 0.001 0.000 0.182 171 G HA3 -0.196 3.764 3.960 0.001 0.000 0.182 171 G C 0.023 174.888 174.900 -0.059 0.000 1.003 171 G CA -0.651 44.417 45.100 -0.053 0.000 0.666 171 G HN 0.495 nan 8.290 nan 0.000 0.506 172 Q N 0.050 119.821 119.800 -0.048 0.000 2.368 172 Q HA 0.429 4.769 4.340 0.001 0.000 0.237 172 Q C 0.206 176.161 176.000 -0.076 0.000 0.987 172 Q CA -0.078 55.694 55.803 -0.050 0.000 0.896 172 Q CB 1.127 29.852 28.738 -0.020 0.000 1.241 172 Q HN 0.329 nan 8.270 nan 0.000 0.485 173 R N 0.393 120.815 120.500 -0.129 0.000 2.229 173 R HA 0.387 4.728 4.340 0.001 0.000 0.332 173 R C -0.175 176.140 176.300 0.025 0.000 0.989 173 R CA -0.248 55.697 56.100 -0.258 0.000 0.842 173 R CB 1.102 31.021 30.300 -0.635 0.000 1.119 173 R HN 0.661 nan 8.270 nan 0.000 0.456 174 G N 3.078 112.011 108.800 0.222 0.000 2.356 174 G HA2 0.457 4.418 3.960 0.001 0.000 0.322 174 G HA3 0.457 4.418 3.960 0.001 0.000 0.322 174 G C -1.319 173.831 174.900 0.417 0.000 1.125 174 G CA -0.468 44.787 45.100 0.259 0.000 0.885 174 G HN 0.357 nan 8.290 nan 0.000 0.467 175 L N 2.318 123.713 121.223 0.287 0.000 2.346 175 L HA 0.666 5.006 4.340 0.001 0.000 0.276 175 L C -0.567 176.325 176.870 0.036 0.000 1.006 175 L CA -0.712 54.211 54.840 0.139 0.000 0.817 175 L CB 1.643 43.799 42.059 0.162 0.000 1.272 175 L HN 0.429 nan 8.230 nan 0.000 0.421 176 I N 5.540 126.089 120.570 -0.036 0.000 2.382 176 I HA 0.323 4.494 4.170 0.001 0.000 0.285 176 I C -0.875 175.154 176.117 -0.147 0.000 1.007 176 I CA -0.772 60.483 61.300 -0.075 0.000 1.142 176 I CB 1.775 39.746 38.000 -0.049 0.000 1.289 176 I HN 0.222 nan 8.210 nan 0.000 0.453 177 V N 6.177 125.935 119.914 -0.260 0.000 2.364 177 V HA 0.635 4.756 4.120 0.001 0.000 0.272 177 V C 0.341 176.267 176.094 -0.280 0.000 1.036 177 V CA -0.336 61.740 62.300 -0.374 0.000 0.880 177 V CB 1.093 32.422 31.823 -0.823 0.000 0.991 177 V HN 0.791 nan 8.190 nan 0.000 0.460 178 A N 7.782 130.470 122.820 -0.220 0.000 2.359 178 A HA 0.929 5.249 4.320 0.001 0.000 0.303 178 A C -2.902 174.598 177.584 -0.140 0.000 1.066 178 A CA -1.705 50.245 52.037 -0.145 0.000 0.730 178 A CB 1.862 20.796 19.000 -0.109 0.000 1.211 178 A HN 0.602 nan 8.150 nan 0.000 0.439 179 P HA 0.478 nan 4.420 nan 0.000 0.279 179 P C -2.739 174.517 177.300 -0.073 0.000 1.282 179 P CA -1.502 61.545 63.100 -0.088 0.000 0.788 179 P CB -0.312 31.351 31.700 -0.062 0.000 1.139 180 P HA 0.137 nan 4.420 nan 0.000 0.275 180 P C -0.621 176.652 177.300 -0.045 0.000 1.227 180 P CA -0.114 62.953 63.100 -0.055 0.000 0.781 180 P CB 0.029 31.698 31.700 -0.053 0.000 0.906 181 K N 0.751 121.127 120.400 -0.040 0.000 3.150 181 K HA -0.182 4.139 4.320 0.001 0.000 0.267 181 K C 0.185 176.767 176.600 -0.031 0.000 1.028 181 K CA 0.754 57.021 56.287 -0.034 0.000 0.753 181 K CB -2.565 29.915 32.500 -0.033 0.000 1.288 181 K HN 0.564 nan 8.250 nan 0.000 0.473 182 A N 0.158 122.961 122.820 -0.029 0.000 2.503 182 A HA 0.518 4.839 4.320 0.001 0.000 0.263 182 A C 1.436 179.015 177.584 -0.008 0.000 1.258 182 A CA 0.752 52.777 52.037 -0.020 0.000 0.936 182 A CB 0.341 19.328 19.000 -0.022 0.000 1.070 182 A HN 1.095 nan 8.150 nan 0.000 0.522 183 G N 0.917 109.711 108.800 -0.009 0.000 2.153 183 G HA2 -0.395 3.565 3.960 0.001 0.000 0.252 183 G HA3 -0.395 3.565 3.960 0.001 0.000 0.252 183 G C 1.016 175.918 174.900 0.004 0.000 0.994 183 G CA 1.127 46.230 45.100 0.006 0.000 0.698 183 G HN 0.778 nan 8.290 nan 0.000 0.521 184 K N -0.227 120.166 120.400 -0.013 0.000 2.097 184 K HA -0.164 4.156 4.320 0.001 0.000 0.214 184 K C 1.712 178.305 176.600 -0.011 0.000 1.052 184 K CA 1.982 58.257 56.287 -0.020 0.000 0.932 184 K CB -0.437 32.039 32.500 -0.040 0.000 0.716 184 K HN 0.427 nan 8.250 nan 0.000 0.455 188 L N 0.829 122.057 121.223 0.009 0.000 1.989 188 L HA -0.225 4.116 4.340 0.001 0.000 0.211 188 L C 2.375 179.254 176.870 0.014 0.000 1.071 188 L CA 2.536 57.382 54.840 0.010 0.000 0.749 188 L CB -0.458 41.603 42.059 0.004 0.000 0.890 188 L HN 0.455 nan 8.230 nan 0.000 0.431 189 Q N -0.829 118.977 119.800 0.011 0.000 2.181 189 Q HA -0.223 4.117 4.340 0.001 0.000 0.205 189 Q C 1.961 177.967 176.000 0.009 0.000 0.980 189 Q CA 1.302 57.112 55.803 0.011 0.000 0.862 189 Q CB -0.357 28.387 28.738 0.008 0.000 0.905 189 Q HN 0.506 nan 8.270 nan 0.000 0.429 190 N N 1.251 119.955 118.700 0.007 0.000 2.080 190 N HA -0.110 4.630 4.740 0.001 0.000 0.189 190 N C 1.830 177.345 175.510 0.008 0.000 1.036 190 N CA 0.991 54.040 53.050 -0.002 0.000 0.846 190 N CB -0.027 38.456 38.487 -0.006 0.000 1.015 190 N HN 0.220 nan 8.380 nan 0.000 0.423 191 I N 1.284 121.865 120.570 0.018 0.000 2.194 191 I HA -0.291 3.879 4.170 0.001 0.000 0.246 191 I C 2.437 178.579 176.117 0.043 0.000 1.093 191 I CA 1.247 62.567 61.300 0.032 0.000 1.355 191 I CB -0.454 37.567 38.000 0.035 0.000 1.046 191 I HN 0.129 nan 8.210 nan 0.000 0.413 192 A N 0.423 123.264 122.820 0.036 0.000 1.855 192 A HA -0.242 4.078 4.320 0.001 0.000 0.215 192 A C 2.260 179.870 177.584 0.044 0.000 1.191 192 A CA 1.501 53.563 52.037 0.041 0.000 0.613 192 A CB -0.726 18.293 19.000 0.032 0.000 0.829 192 A HN 0.459 nan 8.150 nan 0.000 0.442 193 Q N -0.583 119.234 119.800 0.029 0.000 2.062 193 Q HA -0.215 4.125 4.340 0.001 0.000 0.209 193 Q C 2.486 178.513 176.000 0.046 0.000 0.996 193 Q CA 1.925 57.743 55.803 0.026 0.000 0.859 193 Q CB -0.405 28.329 28.738 -0.006 0.000 0.920 193 Q HN 0.618 nan 8.270 nan 0.000 0.415 194 S N 0.257 115.978 115.700 0.035 0.000 2.353 194 S HA -0.146 4.324 4.470 0.001 0.000 0.222 194 S C 1.941 176.603 174.600 0.104 0.000 1.035 194 S CA 1.041 59.273 58.200 0.054 0.000 1.025 194 S CB -0.254 62.971 63.200 0.042 0.000 0.902 194 S HN 0.282 nan 8.310 nan 0.000 0.440 195 I N 1.615 122.254 120.570 0.115 0.000 2.194 195 I HA -0.255 3.915 4.170 0.001 0.000 0.246 195 I C 2.700 178.897 176.117 0.134 0.000 1.093 195 I CA 1.503 62.904 61.300 0.169 0.000 1.355 195 I CB -1.140 36.939 38.000 0.132 0.000 1.046 195 I HN 0.339 nan 8.210 nan 0.000 0.413 196 A N 0.180 123.057 122.820 0.095 0.000 1.902 196 A HA -0.271 4.049 4.320 0.001 0.000 0.217 196 A C 2.318 179.938 177.584 0.059 0.000 1.181 196 A CA 1.426 53.505 52.037 0.069 0.000 0.623 196 A CB -1.048 17.989 19.000 0.060 0.000 0.818 196 A HN 0.469 nan 8.150 nan 0.000 0.443 197 Y N 1.181 121.452 120.300 -0.047 0.000 2.114 197 Y HA -0.186 4.364 4.550 0.001 0.000 0.284 197 Y C 1.991 177.810 175.900 -0.135 0.000 1.143 197 Y CA 2.301 60.357 58.100 -0.074 0.000 1.135 197 Y CB -0.019 38.400 38.460 -0.068 0.000 0.980 197 Y HN 0.335 nan 8.280 nan 0.000 0.499 198 N N -1.498 117.134 118.700 -0.114 0.000 2.373 198 N HA -0.029 4.711 4.740 0.001 0.000 0.181 198 N C -0.442 174.626 175.510 -0.737 0.000 1.082 198 N CA 0.683 53.456 53.050 -0.461 0.000 0.885 198 N CB 0.154 38.293 38.487 -0.581 0.000 0.977 198 N HN 0.473 nan 8.380 nan 0.000 0.462 199 H N -1.168 117.897 119.070 -0.008 0.000 2.947 199 H HA 0.241 4.797 4.556 0.001 0.000 0.222 199 H C -1.843 173.470 175.328 -0.025 0.000 1.414 199 H CA -1.138 54.900 56.048 -0.016 0.000 1.224 199 H CB 1.162 30.924 29.762 0.000 0.000 2.100 199 H HN 0.013 nan 8.280 nan 0.000 0.524 200 P HA -0.169 nan 4.420 nan 0.000 0.218 200 P C 1.516 178.816 177.300 -0.000 0.000 1.146 200 P CA 1.397 64.494 63.100 -0.005 0.000 0.813 200 P CB 0.320 31.992 31.700 -0.047 0.000 0.778 201 D N -1.640 118.769 120.400 0.014 0.000 2.224 201 D HA -0.091 4.550 4.640 0.001 0.000 0.205 201 D C 0.361 176.662 176.300 0.003 0.000 0.965 201 D CA 0.281 54.281 54.000 0.001 0.000 0.852 201 D CB -1.078 39.728 40.800 0.011 0.000 0.947 201 D HN 0.077 nan 8.370 nan 0.000 0.494 202 C N 1.677 120.997 119.300 0.032 0.000 2.632 202 C HA 0.244 4.704 4.460 0.001 0.000 0.415 202 C C 0.484 175.478 174.990 0.006 0.000 1.332 202 C CA -0.663 58.362 59.018 0.011 0.000 1.874 202 C CB 0.216 27.967 27.740 0.019 0.000 2.596 202 C HN 0.071 nan 8.230 nan 0.000 0.590 203 V N 7.088 126.996 119.914 -0.010 0.000 2.432 203 V HA 0.247 4.368 4.120 0.001 0.000 0.271 203 V C 0.272 176.372 176.094 0.010 0.000 1.046 203 V CA -0.139 62.155 62.300 -0.010 0.000 0.945 203 V CB 0.924 32.733 31.823 -0.025 0.000 0.992 203 V HN 0.690 nan 8.190 nan 0.000 0.471 207 L N 6.458 127.719 121.223 0.063 0.000 2.307 207 L HA 0.796 5.136 4.340 0.001 0.000 0.284 207 L C -1.004 175.873 176.870 0.012 0.000 1.023 207 L CA -0.089 54.786 54.840 0.057 0.000 0.810 207 L CB 1.539 43.659 42.059 0.101 0.000 1.231 207 L HN 0.589 nan 8.230 nan 0.000 0.423 208 L N 6.329 127.552 121.223 -0.000 0.000 2.343 208 L HA 0.511 4.851 4.340 0.001 0.000 0.278 208 L C -0.926 175.922 176.870 -0.036 0.000 0.996 208 L CA -0.672 54.154 54.840 -0.023 0.000 0.831 208 L CB 1.680 43.731 42.059 -0.013 0.000 1.232 208 L HN 0.431 nan 8.230 nan 0.000 0.413 209 I N 2.427 122.945 120.570 -0.087 0.000 2.392 209 I HA 0.241 4.411 4.170 0.001 0.000 0.295 209 I C 0.554 176.544 176.117 -0.213 0.000 0.985 209 I CA -0.391 60.817 61.300 -0.153 0.000 1.221 209 I CB 1.099 38.959 38.000 -0.234 0.000 1.366 209 I HN 0.606 nan 8.210 nan 0.000 0.467 210 D N 3.016 123.217 120.400 -0.333 0.000 2.686 210 D HA -0.239 4.401 4.640 0.001 0.000 0.235 210 D C 0.273 176.581 176.300 0.012 0.000 1.160 210 D CA 0.876 54.727 54.000 -0.248 0.000 0.645 210 D CB -0.357 40.193 40.800 -0.418 0.000 1.039 210 D HN 0.689 nan 8.370 nan 0.000 0.423 211 E N -0.391 119.842 120.200 0.055 0.000 2.254 211 E HA 0.465 4.815 4.350 0.001 0.000 0.261 211 E C 0.192 176.894 176.600 0.170 0.000 1.051 211 E CA -0.644 55.805 56.400 0.083 0.000 0.902 211 E CB 0.817 30.532 29.700 0.024 0.000 1.168 211 E HN 0.141 nan 8.360 nan 0.000 0.423 212 R N 2.549 123.160 120.500 0.184 0.000 2.490 212 R HA 0.165 4.506 4.340 0.001 0.000 0.278 212 R C -1.795 174.528 176.300 0.039 0.000 1.069 212 R CA -1.457 54.766 56.100 0.205 0.000 1.080 212 R CB 0.405 30.843 30.300 0.229 0.000 1.030 212 R HN 0.489 nan 8.270 nan 0.000 0.491 213 P HA -0.229 nan 4.420 nan 0.000 0.213 213 P C 1.005 178.292 177.300 -0.022 0.000 1.170 213 P CA 1.233 64.295 63.100 -0.064 0.000 0.893 213 P CB 0.096 31.736 31.700 -0.100 0.000 0.784 214 E N 0.740 120.940 120.200 -0.001 0.000 2.118 214 E HA -0.258 4.092 4.350 0.001 0.000 0.195 214 E C 1.837 178.441 176.600 0.006 0.000 0.992 214 E CA 1.613 58.015 56.400 0.004 0.000 0.804 214 E CB -1.017 28.692 29.700 0.014 0.000 0.741 214 E HN 0.208 nan 8.360 nan 0.000 0.458 215 E N 0.795 121.005 120.200 0.017 0.000 2.106 215 E HA -0.071 4.279 4.350 0.001 0.000 0.192 215 E C 2.175 178.777 176.600 0.004 0.000 0.984 215 E CA 1.107 57.516 56.400 0.014 0.000 0.806 215 E CB -0.026 29.688 29.700 0.024 0.000 0.750 215 E HN 0.170 nan 8.360 nan 0.000 0.458 216 V N 0.489 120.402 119.914 -0.002 0.000 2.220 216 V HA -0.334 3.787 4.120 0.001 0.000 0.246 216 V C 2.598 178.684 176.094 -0.013 0.000 1.049 216 V CA 2.396 64.689 62.300 -0.012 0.000 1.003 216 V CB -1.479 30.330 31.823 -0.024 0.000 0.634 216 V HN 0.575 nan 8.190 nan 0.000 0.444 217 T N -1.630 112.915 114.554 -0.015 0.000 2.977 217 T HA -0.171 4.179 4.350 0.001 0.000 0.271 217 T C 0.915 175.609 174.700 -0.010 0.000 1.105 217 T CA 1.195 63.286 62.100 -0.015 0.000 1.116 217 T CB -0.294 68.564 68.868 -0.017 0.000 0.878 217 T HN 0.634 nan 8.240 nan 0.000 0.509 221 R N 0.494 120.990 120.500 -0.007 0.000 2.313 221 R HA 0.221 4.561 4.340 0.001 0.000 0.199 221 R C 1.582 177.881 176.300 -0.001 0.000 0.958 221 R CA 0.506 56.603 56.100 -0.005 0.000 1.047 221 R CB 0.425 30.722 30.300 -0.005 0.000 0.955 221 R HN 0.193 nan 8.270 nan 0.000 0.481 222 L N -0.764 120.460 121.223 0.001 0.000 2.515 222 L HA 0.183 4.523 4.340 0.001 0.000 0.202 222 L C 0.517 177.391 176.870 0.008 0.000 1.056 222 L CA 0.022 54.864 54.840 0.004 0.000 0.847 222 L CB 0.136 42.198 42.059 0.005 0.000 1.131 222 L HN -0.127 nan 8.230 nan 0.000 0.484 223 V N 1.863 121.782 119.914 0.008 0.000 2.694 223 V HA -0.117 4.003 4.120 0.001 0.000 0.306 223 V C 0.436 176.538 176.094 0.012 0.000 1.054 223 V CA 0.452 62.760 62.300 0.014 0.000 1.161 223 V CB 0.284 32.115 31.823 0.014 0.000 0.916 223 V HN 0.246 nan 8.190 nan 0.000 0.490 224 K N 3.867 124.278 120.400 0.018 0.000 2.231 224 K HA 0.578 4.898 4.320 0.001 0.000 0.255 224 K C 0.404 177.011 176.600 0.013 0.000 1.108 224 K CA 0.354 56.649 56.287 0.013 0.000 0.997 224 K CB 0.713 33.223 32.500 0.016 0.000 1.549 224 K HN 1.029 nan 8.250 nan 0.000 0.419 225 G N 1.307 110.113 108.800 0.009 0.000 2.350 225 G HA2 -0.083 3.877 3.960 0.001 0.000 0.276 225 G HA3 -0.083 3.877 3.960 0.001 0.000 0.276 225 G C -1.540 173.368 174.900 0.015 0.000 1.313 225 G CA -0.988 44.119 45.100 0.012 0.000 0.903 225 G HN 0.383 nan 8.290 nan 0.000 0.490 226 E N -0.297 119.918 120.200 0.026 0.000 2.180 226 E HA 0.432 4.783 4.350 0.001 0.000 0.283 226 E C -0.495 176.118 176.600 0.023 0.000 1.061 226 E CA -0.204 56.213 56.400 0.029 0.000 0.861 226 E CB 1.421 31.159 29.700 0.064 0.000 1.056 226 E HN 0.275 nan 8.360 nan 0.000 0.407 227 V N 5.805 125.717 119.914 -0.002 0.000 2.311 227 V HA 0.160 4.280 4.120 0.001 0.000 0.275 227 V C -0.251 175.822 176.094 -0.035 0.000 1.022 227 V CA -0.534 61.762 62.300 -0.007 0.000 0.830 227 V CB 1.352 33.168 31.823 -0.011 0.000 1.012 227 V HN 0.379 nan 8.190 nan 0.000 0.452 228 V N 4.934 124.840 119.914 -0.013 0.000 2.398 228 V HA 0.883 5.003 4.120 0.001 0.000 0.286 228 V C 0.352 176.442 176.094 -0.007 0.000 1.026 228 V CA -0.231 62.046 62.300 -0.039 0.000 0.868 228 V CB 1.518 33.356 31.823 0.025 0.000 0.982 228 V HN 0.918 nan 8.190 nan 0.000 0.443 229 A N 3.800 126.606 122.820 -0.024 0.000 2.527 229 A HA 0.972 5.292 4.320 0.001 0.000 0.293 229 A C -0.322 177.270 177.584 0.012 0.000 1.117 229 A CA -0.444 51.591 52.037 -0.003 0.000 0.723 229 A CB 2.176 21.168 19.000 -0.013 0.000 1.313 229 A HN 1.012 nan 8.150 nan 0.000 0.411 230 S N -0.144 115.586 115.700 0.049 0.000 2.536 230 S HA 0.809 5.279 4.470 0.001 0.000 0.298 230 S C -0.102 174.559 174.600 0.101 0.000 1.083 230 S CA 0.092 58.345 58.200 0.089 0.000 0.995 230 S CB 1.387 64.710 63.200 0.206 0.000 1.058 230 S HN 1.616 nan 8.310 nan 0.000 0.488 231 T N -0.687 113.893 114.554 0.043 0.000 2.944 231 T HA 0.508 4.858 4.350 0.001 0.000 0.284 231 T C 0.843 175.587 174.700 0.073 0.000 1.010 231 T CA -0.884 61.207 62.100 -0.014 0.000 1.025 231 T CB 0.358 69.103 68.868 -0.205 0.000 1.079 231 T HN 0.875 nan 8.240 nan 0.000 0.516 232 F N -0.096 119.908 119.950 0.090 0.000 2.664 232 F HA 0.095 4.622 4.527 0.001 0.000 0.297 232 F C 1.175 177.016 175.800 0.069 0.000 1.164 232 F CA 0.244 58.303 58.000 0.099 0.000 1.472 232 F CB -1.086 37.936 39.000 0.037 0.000 1.108 232 F HN 0.467 nan 8.300 nan 0.000 0.596 233 D N 0.552 120.847 120.400 -0.175 0.000 2.213 233 D HA -0.069 4.571 4.640 0.001 0.000 0.205 233 D C 0.626 176.889 176.300 -0.061 0.000 0.961 233 D CA 0.553 54.491 54.000 -0.104 0.000 0.853 233 D CB -0.095 40.585 40.800 -0.199 0.000 0.967 233 D HN 0.521 nan 8.370 nan 0.000 0.496 234 E N 2.009 122.146 120.200 -0.105 0.000 2.373 234 E HA 0.210 4.561 4.350 0.001 0.000 0.263 234 E C -2.301 174.131 176.600 -0.279 0.000 1.073 234 E CA -1.647 54.639 56.400 -0.189 0.000 0.894 234 E CB 0.348 29.912 29.700 -0.226 0.000 1.008 234 E HN -0.000 nan 8.360 nan 0.000 0.420 235 P HA -0.024 nan 4.420 nan 0.000 0.272 235 P C 0.125 177.221 177.300 -0.340 0.000 1.230 235 P CA 0.098 63.080 63.100 -0.197 0.000 0.788 235 P CB 0.603 32.231 31.700 -0.120 0.000 0.949 236 A N 2.116 124.835 122.820 -0.168 0.000 1.917 236 A HA -0.239 4.081 4.320 0.001 0.000 0.219 236 A C 2.281 179.792 177.584 -0.122 0.000 1.182 236 A CA 2.556 54.549 52.037 -0.073 0.000 0.633 236 A CB -1.897 17.124 19.000 0.035 0.000 0.819 236 A HN 0.651 nan 8.150 nan 0.000 0.448 237 S N 0.149 115.790 115.700 -0.099 0.000 2.372 237 S HA -0.331 4.139 4.470 0.001 0.000 0.227 237 S C 2.053 176.593 174.600 -0.100 0.000 1.044 237 S CA 1.912 60.069 58.200 -0.072 0.000 1.050 237 S CB -0.493 62.681 63.200 -0.044 0.000 0.901 237 S HN 0.578 nan 8.310 nan 0.000 0.447 238 R N 0.997 121.399 120.500 -0.163 0.000 2.083 238 R HA -0.120 4.221 4.340 0.001 0.000 0.237 238 R C 2.387 178.609 176.300 -0.129 0.000 1.137 238 R CA 2.091 58.097 56.100 -0.156 0.000 0.951 238 R CB -0.935 29.245 30.300 -0.200 0.000 0.851 238 R HN 0.639 nan 8.270 nan 0.000 0.434 239 H N -0.425 118.599 119.070 -0.076 0.000 2.289 239 H HA -0.119 4.437 4.556 0.001 0.000 0.296 239 H C 2.146 177.377 175.328 -0.162 0.000 1.091 239 H CA 1.931 57.912 56.048 -0.112 0.000 1.274 239 H CB -0.743 28.937 29.762 -0.137 0.000 1.364 239 H HN 0.093 nan 8.280 nan 0.000 0.490 240 V N 1.279 121.133 119.914 -0.100 0.000 2.287 240 V HA -0.290 3.831 4.120 0.001 0.000 0.248 240 V C 2.691 178.750 176.094 -0.058 0.000 1.053 240 V CA 2.102 64.263 62.300 -0.232 0.000 1.027 240 V CB -0.617 31.056 31.823 -0.249 0.000 0.646 240 V HN 0.418 nan 8.190 nan 0.000 0.447 241 Q N -0.120 119.671 119.800 -0.015 0.000 1.921 241 Q HA -0.225 4.116 4.340 0.001 0.000 0.208 241 Q C 2.355 178.401 176.000 0.076 0.000 0.994 241 Q CA 2.788 58.611 55.803 0.034 0.000 0.857 241 Q CB -0.428 28.325 28.738 0.026 0.000 0.925 241 Q HN 0.388 nan 8.270 nan 0.000 0.421 242 V N 1.213 121.182 119.914 0.093 0.000 2.265 242 V HA -0.436 3.684 4.120 0.001 0.000 0.259 242 V C 2.373 178.560 176.094 0.156 0.000 1.084 242 V CA 2.503 64.893 62.300 0.149 0.000 1.076 242 V CB -1.222 30.665 31.823 0.107 0.000 0.680 242 V HN 0.644 nan 8.190 nan 0.000 0.452 243 A N -1.265 121.614 122.820 0.099 0.000 1.835 243 A HA -0.172 4.148 4.320 0.001 0.000 0.215 243 A C 1.436 179.189 177.584 0.283 0.000 1.199 243 A CA 1.454 53.580 52.037 0.147 0.000 0.615 243 A CB -0.455 18.533 19.000 -0.020 0.000 0.838 243 A HN 0.665 nan 8.150 nan 0.000 0.444 247 I N 1.214 121.853 120.570 0.114 0.000 2.202 247 I HA -0.099 4.071 4.170 0.001 0.000 0.242 247 I C 2.374 178.437 176.117 -0.089 0.000 1.091 247 I CA 2.033 63.275 61.300 -0.096 0.000 1.368 247 I CB -0.039 37.797 38.000 -0.273 0.000 1.058 247 I HN 0.323 nan 8.210 nan 0.000 0.410 248 E N 0.665 120.841 120.200 -0.040 0.000 2.012 248 E HA -0.330 4.021 4.350 0.001 0.000 0.197 248 E C 2.195 178.761 176.600 -0.057 0.000 1.007 248 E CA 1.538 57.903 56.400 -0.058 0.000 0.816 248 E CB -0.675 29.002 29.700 -0.037 0.000 0.762 248 E HN 0.454 nan 8.360 nan 0.000 0.451 249 K N 0.622 120.990 120.400 -0.053 0.000 2.127 249 K HA -0.274 4.047 4.320 0.001 0.000 0.212 249 K C 2.020 178.618 176.600 -0.005 0.000 1.050 249 K CA 1.902 58.172 56.287 -0.028 0.000 0.929 249 K CB -0.190 32.301 32.500 -0.015 0.000 0.715 249 K HN 0.134 nan 8.250 nan 0.000 0.457 250 A N 1.077 123.885 122.820 -0.020 0.000 1.858 250 A HA -0.203 4.118 4.320 0.001 0.000 0.216 250 A C 1.933 179.484 177.584 -0.055 0.000 1.190 250 A CA 1.948 53.965 52.037 -0.034 0.000 0.617 250 A CB -0.481 18.478 19.000 -0.069 0.000 0.827 250 A HN 0.354 nan 8.150 nan 0.000 0.443 251 K N -0.832 119.509 120.400 -0.099 0.000 2.063 251 K HA -0.160 4.160 4.320 0.001 0.000 0.208 251 K C 2.261 178.823 176.600 -0.063 0.000 1.048 251 K CA 1.369 57.579 56.287 -0.128 0.000 0.928 251 K CB -0.216 32.155 32.500 -0.216 0.000 0.713 251 K HN 0.267 nan 8.250 nan 0.000 0.442 252 R N 0.999 121.486 120.500 -0.020 0.000 2.081 252 R HA -0.062 4.279 4.340 0.001 0.000 0.235 252 R C 2.381 178.775 176.300 0.156 0.000 1.131 252 R CA 1.037 57.172 56.100 0.058 0.000 0.960 252 R CB -0.929 29.404 30.300 0.055 0.000 0.856 252 R HN 0.272 nan 8.270 nan 0.000 0.436 253 L N 0.716 121.997 121.223 0.096 0.000 2.079 253 L HA -0.172 4.169 4.340 0.001 0.000 0.210 253 L C 2.405 179.343 176.870 0.113 0.000 1.081 253 L CA 1.161 56.063 54.840 0.104 0.000 0.752 253 L CB -0.563 41.525 42.059 0.049 0.000 0.896 253 L HN -0.036 nan 8.230 nan 0.000 0.433 254 V N -0.719 119.225 119.914 0.050 0.000 2.427 254 V HA -0.221 3.900 4.120 0.001 0.000 0.248 254 V C 2.043 178.151 176.094 0.023 0.000 1.051 254 V CA 1.422 63.733 62.300 0.019 0.000 1.048 254 V CB -0.650 31.154 31.823 -0.030 0.000 0.666 254 V HN 0.453 nan 8.190 nan 0.000 0.456 255 E N -0.449 119.765 120.200 0.025 0.000 2.455 255 E HA -0.167 4.183 4.350 0.001 0.000 0.202 255 E C 0.784 177.287 176.600 -0.162 0.000 1.045 255 E CA 0.736 57.107 56.400 -0.048 0.000 0.872 255 E CB -0.178 29.498 29.700 -0.039 0.000 0.792 255 E HN 0.741 nan 8.360 nan 0.000 0.542 256 H N 0.351 119.421 119.070 -0.000 0.000 2.505 256 H HA 0.196 4.752 4.556 0.001 0.000 0.260 256 H C -0.232 175.094 175.328 -0.003 0.000 1.232 256 H CA -0.258 55.795 56.048 0.008 0.000 0.991 256 H CB 0.154 29.933 29.762 0.029 0.000 1.729 256 H HN 0.020 nan 8.280 nan 0.000 0.561 257 K N 0.975 121.402 120.400 0.046 0.000 2.948 257 K HA -0.209 4.111 4.320 0.001 0.000 0.253 257 K C 0.164 176.779 176.600 0.026 0.000 0.970 257 K CA 0.780 57.079 56.287 0.021 0.000 0.716 257 K CB -0.679 31.829 32.500 0.012 0.000 1.249 257 K HN 0.443 nan 8.250 nan 0.000 0.483 258 K N 0.995 121.417 120.400 0.036 0.000 2.109 258 K HA 0.230 4.550 4.320 0.001 0.000 0.243 258 K C -0.123 176.474 176.600 -0.005 0.000 1.006 258 K CA -0.639 55.658 56.287 0.016 0.000 0.917 258 K CB 0.804 33.316 32.500 0.021 0.000 1.081 258 K HN -0.027 nan 8.250 nan 0.000 0.468 259 D N 1.210 121.601 120.400 -0.016 0.000 2.303 259 D HA 0.279 4.919 4.640 0.001 0.000 0.236 259 D C -0.985 175.301 176.300 -0.023 0.000 1.068 259 D CA -0.338 53.646 54.000 -0.026 0.000 0.830 259 D CB 1.728 42.506 40.800 -0.037 0.000 1.109 259 D HN -0.014 nan 8.370 nan 0.000 0.496 260 V N 3.997 123.897 119.914 -0.023 0.000 2.443 260 V HA 0.374 4.495 4.120 0.001 0.000 0.293 260 V C 0.049 176.138 176.094 -0.008 0.000 1.021 260 V CA -0.771 61.522 62.300 -0.012 0.000 0.848 260 V CB 1.723 33.537 31.823 -0.014 0.000 0.998 260 V HN 0.384 nan 8.190 nan 0.000 0.424 261 I N 5.814 126.388 120.570 0.007 0.000 2.339 261 I HA 0.495 4.665 4.170 0.001 0.000 0.290 261 I C -0.356 175.789 176.117 0.047 0.000 0.994 261 I CA -0.330 60.983 61.300 0.022 0.000 1.191 261 I CB 1.643 39.656 38.000 0.022 0.000 1.343 261 I HN 0.416 nan 8.210 nan 0.000 0.458 262 I N 6.857 127.467 120.570 0.067 0.000 2.336 262 I HA 0.331 4.502 4.170 0.001 0.000 0.292 262 I C -0.227 175.962 176.117 0.121 0.000 0.991 262 I CA -0.544 60.822 61.300 0.110 0.000 1.227 262 I CB 1.658 39.748 38.000 0.149 0.000 1.366 262 I HN 0.351 nan 8.210 nan 0.000 0.466 263 L N 7.301 128.584 121.223 0.102 0.000 2.277 263 L HA 0.387 4.728 4.340 0.001 0.000 0.284 263 L C -0.682 176.232 176.870 0.073 0.000 1.028 263 L CA -0.682 54.207 54.840 0.081 0.000 0.835 263 L CB 1.509 43.601 42.059 0.055 0.000 1.215 263 L HN 0.417 nan 8.230 nan 0.000 0.425 264 L N 3.709 124.972 121.223 0.066 0.000 2.272 264 L HA 0.439 4.779 4.340 0.001 0.000 0.289 264 L C -0.464 176.378 176.870 -0.047 0.000 1.032 264 L CA 0.018 54.868 54.840 0.017 0.000 0.810 264 L CB 1.334 43.404 42.059 0.018 0.000 1.205 264 L HN 0.348 nan 8.230 nan 0.000 0.422 265 D N 3.077 123.440 120.400 -0.062 0.000 2.274 265 D HA 0.398 5.038 4.640 0.001 0.000 0.239 265 D C -0.456 175.765 176.300 -0.131 0.000 1.104 265 D CA 0.409 54.358 54.000 -0.085 0.000 0.840 265 D CB 0.844 41.608 40.800 -0.060 0.000 1.100 265 D HN 0.693 nan 8.370 nan 0.000 0.477 266 S N 2.535 118.145 115.700 -0.151 0.000 3.442 266 S HA -0.277 4.194 4.470 0.001 0.000 0.444 266 S C 1.194 175.643 174.600 -0.251 0.000 0.738 266 S CA 0.310 58.393 58.200 -0.194 0.000 1.342 266 S CB -1.661 61.436 63.200 -0.172 0.000 1.270 266 S HN 0.648 nan 8.310 nan 0.000 0.695 267 I N 2.713 123.089 120.570 -0.322 0.000 2.423 267 I HA -0.202 3.969 4.170 0.001 0.000 0.254 267 I C 2.458 178.335 176.117 -0.401 0.000 1.151 267 I CA 2.353 63.395 61.300 -0.430 0.000 1.421 267 I CB -0.348 37.260 38.000 -0.654 0.000 1.079 267 I HN 1.011 nan 8.210 nan 0.000 0.431 268 T N -1.791 112.561 114.554 -0.336 0.000 2.777 268 T HA -0.121 4.229 4.350 0.001 0.000 0.266 268 T C 2.152 176.753 174.700 -0.166 0.000 1.040 268 T CA 0.678 62.635 62.100 -0.238 0.000 1.141 268 T CB -0.368 68.399 68.868 -0.168 0.000 0.868 268 T HN 0.243 nan 8.240 nan 0.000 0.444 269 R N 0.664 121.054 120.500 -0.184 0.000 2.115 269 R HA 0.171 4.512 4.340 0.001 0.000 0.226 269 R C 2.453 178.627 176.300 -0.210 0.000 1.100 269 R CA 0.864 56.852 56.100 -0.186 0.000 0.980 269 R CB -1.144 29.029 30.300 -0.211 0.000 0.875 269 R HN 0.473 nan 8.270 nan 0.000 0.445 270 L N 0.769 121.858 121.223 -0.224 0.000 2.046 270 L HA -0.023 4.318 4.340 0.001 0.000 0.208 270 L C 2.146 178.966 176.870 -0.083 0.000 1.077 270 L CA 2.053 56.759 54.840 -0.224 0.000 0.747 270 L CB -0.756 41.139 42.059 -0.273 0.000 0.896 270 L HN 0.087 nan 8.230 nan 0.000 0.432 271 A N 0.074 122.893 122.820 -0.000 0.000 1.908 271 A HA -0.201 4.120 4.320 0.001 0.000 0.218 271 A C 2.325 179.978 177.584 0.115 0.000 1.181 271 A CA 1.713 53.838 52.037 0.147 0.000 0.627 271 A CB -0.567 18.492 19.000 0.100 0.000 0.818 271 A HN 0.534 nan 8.150 nan 0.000 0.445 272 R N -0.210 120.304 120.500 0.024 0.000 2.096 272 R HA -0.180 4.160 4.340 0.001 0.000 0.240 272 R C 2.470 178.794 176.300 0.039 0.000 1.139 272 R CA 1.503 57.619 56.100 0.026 0.000 0.952 272 R CB -1.167 29.124 30.300 -0.016 0.000 0.854 272 R HN 0.525 nan 8.270 nan 0.000 0.436 273 A N 1.225 124.038 122.820 -0.012 0.000 1.859 273 A HA -0.228 4.092 4.320 0.001 0.000 0.217 273 A C 2.068 179.657 177.584 0.007 0.000 1.198 273 A CA 1.534 53.564 52.037 -0.012 0.000 0.629 273 A CB -1.016 17.938 19.000 -0.077 0.000 0.830 273 A HN 0.289 nan 8.150 nan 0.000 0.446 274 Y N 0.307 120.636 120.300 0.049 0.000 2.030 274 Y HA -0.313 4.238 4.550 0.001 0.000 0.272 274 Y C 2.579 178.513 175.900 0.057 0.000 1.185 274 Y CA 1.903 60.035 58.100 0.054 0.000 1.120 274 Y CB -0.950 37.544 38.460 0.057 0.000 0.955 274 Y HN 0.485 nan 8.280 nan 0.000 0.495 275 N N -0.080 118.754 118.700 0.224 0.000 2.037 275 N HA -0.218 4.523 4.740 0.001 0.000 0.196 275 N C 1.954 177.529 175.510 0.108 0.000 1.034 275 N CA 2.569 55.705 53.050 0.143 0.000 0.861 275 N CB -0.797 37.757 38.487 0.111 0.000 1.039 275 N HN 0.529 nan 8.380 nan 0.000 0.427 276 T N -2.228 112.379 114.554 0.089 0.000 2.915 276 T HA -0.029 4.321 4.350 0.001 0.000 0.269 276 T C 1.943 176.684 174.700 0.068 0.000 1.071 276 T CA 1.462 63.603 62.100 0.068 0.000 1.132 276 T CB -0.536 68.366 68.868 0.056 0.000 0.878 276 T HN -0.009 nan 8.240 nan 0.000 0.479 277 V N 0.840 120.805 119.914 0.085 0.000 2.725 277 V HA 0.210 4.330 4.120 0.001 0.000 0.247 277 V C 1.169 177.322 176.094 0.098 0.000 1.058 277 V CA 0.333 62.681 62.300 0.080 0.000 1.080 277 V CB 0.177 32.045 31.823 0.076 0.000 0.713 277 V HN 0.394 nan 8.190 nan 0.000 0.465 278 V N 2.161 122.149 119.914 0.123 0.000 2.407 278 V HA 0.316 4.436 4.120 0.001 0.000 0.278 278 V C -2.091 174.052 176.094 0.082 0.000 1.037 278 V CA -1.831 60.537 62.300 0.114 0.000 0.900 278 V CB 0.844 32.749 31.823 0.137 0.000 0.983 278 V HN 0.317 nan 8.190 nan 0.000 0.459 279 P HA 0.096 nan 4.420 nan 0.000 0.266 279 P C 0.239 177.568 177.300 0.048 0.000 1.186 279 P CA 0.228 63.359 63.100 0.051 0.000 0.767 279 P CB 0.360 32.087 31.700 0.045 0.000 0.820 285 L N 3.790 125.025 121.223 0.020 0.000 2.385 285 L HA 0.656 4.996 4.340 0.001 0.000 0.273 285 L C 0.972 177.855 176.870 0.022 0.000 0.990 285 L CA -0.308 54.547 54.840 0.024 0.000 0.821 285 L CB 2.416 44.489 42.059 0.023 0.000 1.279 285 L HN 0.850 nan 8.230 nan 0.000 0.412 286 T N -3.042 111.527 114.554 0.026 0.000 2.990 286 T HA 0.263 4.614 4.350 0.001 0.000 0.250 286 T C 0.898 175.615 174.700 0.028 0.000 1.041 286 T CA 0.504 62.619 62.100 0.025 0.000 1.010 286 T CB 0.603 69.487 68.868 0.026 0.000 1.003 286 T HN 0.791 nan 8.240 nan 0.000 0.499 287 G N -0.836 107.983 108.800 0.031 0.000 5.005 287 G HA2 0.472 4.433 3.960 0.001 0.000 0.222 287 G HA3 0.472 4.433 3.960 0.001 0.000 0.222 287 G C 0.714 175.634 174.900 0.032 0.000 1.437 287 G CA 0.023 45.142 45.100 0.032 0.000 0.894 287 G HN 1.095 nan 8.290 nan 0.000 0.394 288 G N -0.968 107.850 108.800 0.031 0.000 2.345 288 G HA2 -0.058 3.902 3.960 0.001 0.000 0.218 288 G HA3 -0.058 3.902 3.960 0.001 0.000 0.218 288 G C 0.705 175.628 174.900 0.038 0.000 1.058 288 G CA 0.517 45.636 45.100 0.031 0.000 0.632 288 G HN 1.689 nan 8.290 nan 0.000 0.508 289 V N 2.042 121.984 119.914 0.045 0.000 2.686 289 V HA 0.578 4.698 4.120 0.001 0.000 0.295 289 V C -0.074 176.052 176.094 0.053 0.000 1.057 289 V CA -0.313 62.021 62.300 0.056 0.000 1.012 289 V CB 1.667 33.532 31.823 0.070 0.000 1.006 289 V HN 0.353 nan 8.190 nan 0.000 0.477 290 D N 3.644 124.080 120.400 0.060 0.000 2.302 290 D HA 0.423 5.063 4.640 0.001 0.000 0.248 290 D C 0.656 176.989 176.300 0.055 0.000 1.094 290 D CA 0.496 54.529 54.000 0.054 0.000 0.897 290 D CB 2.138 42.973 40.800 0.060 0.000 1.200 290 D HN 0.680 nan 8.370 nan 0.000 0.429 291 A N 4.303 127.146 122.820 0.039 0.000 1.872 291 A HA -0.176 4.145 4.320 0.001 0.000 0.214 291 A C 1.874 179.478 177.584 0.032 0.000 1.187 291 A CA 0.910 52.965 52.037 0.030 0.000 0.614 291 A CB -0.527 18.481 19.000 0.014 0.000 0.826 291 A HN 0.791 nan 8.150 nan 0.000 0.442 292 N N 0.676 119.393 118.700 0.029 0.000 2.334 292 N HA -0.186 4.554 4.740 0.001 0.000 0.187 292 N C 1.723 177.274 175.510 0.068 0.000 1.016 292 N CA 1.511 54.579 53.050 0.030 0.000 0.879 292 N CB -0.177 38.325 38.487 0.025 0.000 0.965 292 N HN 0.408 nan 8.380 nan 0.000 0.438 293 A N 1.470 124.336 122.820 0.077 0.000 1.843 293 A HA 0.027 4.347 4.320 0.001 0.000 0.213 293 A C 2.387 180.019 177.584 0.079 0.000 1.202 293 A CA 0.483 52.575 52.037 0.091 0.000 0.607 293 A CB -0.851 18.220 19.000 0.118 0.000 0.847 293 A HN 0.303 nan 8.150 nan 0.000 0.445 294 L N -0.376 120.907 121.223 0.101 0.000 2.283 294 L HA -0.326 4.015 4.340 0.001 0.000 0.217 294 L C 2.499 179.422 176.870 0.088 0.000 1.104 294 L CA 1.655 56.567 54.840 0.119 0.000 0.772 294 L CB -0.811 41.302 42.059 0.090 0.000 0.899 294 L HN 0.683 nan 8.230 nan 0.000 0.439 295 H N 0.642 119.688 119.070 -0.039 0.000 2.265 295 H HA -0.232 4.324 4.556 0.001 0.000 0.293 295 H C 2.377 177.657 175.328 -0.079 0.000 1.089 295 H CA 1.919 57.934 56.048 -0.054 0.000 1.244 295 H CB 0.194 29.925 29.762 -0.053 0.000 1.355 295 H HN 0.280 nan 8.280 nan 0.000 0.485 296 R N -0.189 120.059 120.500 -0.420 0.000 2.080 296 R HA -0.114 4.226 4.340 0.001 0.000 0.236 296 R C -0.381 175.726 176.300 -0.322 0.000 1.137 296 R CA 1.647 57.360 56.100 -0.645 0.000 0.943 296 R CB -1.899 27.642 30.300 -1.266 0.000 0.846 296 R HN 0.484 nan 8.270 nan 0.000 0.431 297 P HA -0.107 nan 4.420 nan 0.000 0.218 297 P C 1.109 178.636 177.300 0.379 0.000 1.149 297 P CA 1.281 64.511 63.100 0.216 0.000 0.817 297 P CB -0.091 31.799 31.700 0.316 0.000 0.785 298 K N -0.374 120.182 120.400 0.261 0.000 2.002 298 K HA -0.113 4.208 4.320 0.001 0.000 0.209 298 K C 2.222 178.955 176.600 0.222 0.000 1.048 298 K CA 1.111 57.532 56.287 0.225 0.000 0.930 298 K CB -0.505 32.016 32.500 0.036 0.000 0.714 298 K HN 0.071 nan 8.250 nan 0.000 0.438 299 R N 0.278 120.825 120.500 0.079 0.000 2.117 299 R HA -0.139 4.201 4.340 0.001 0.000 0.243 299 R C 2.244 178.636 176.300 0.153 0.000 1.143 299 R CA 1.268 57.400 56.100 0.053 0.000 0.968 299 R CB -0.508 29.713 30.300 -0.133 0.000 0.863 299 R HN 0.227 nan 8.270 nan 0.000 0.444 300 F N 0.035 120.042 119.950 0.095 0.000 2.075 300 F HA -0.215 4.312 4.527 0.001 0.000 0.297 300 F C 2.198 178.143 175.800 0.240 0.000 1.113 300 F CA 1.514 59.605 58.000 0.150 0.000 1.218 300 F CB -0.557 38.552 39.000 0.181 0.000 0.984 300 F HN -0.057 nan 8.300 nan 0.000 0.472 301 F N 0.664 120.877 119.950 0.439 0.000 2.095 301 F HA -0.144 4.384 4.527 0.001 0.000 0.298 301 F C 2.400 178.283 175.800 0.139 0.000 1.104 301 F CA 1.046 59.234 58.000 0.314 0.000 1.232 301 F CB -0.731 38.485 39.000 0.359 0.000 0.987 301 F HN 0.063 nan 8.300 nan 0.000 0.475 302 G N -0.545 108.352 108.800 0.162 0.000 2.527 302 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 302 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 302 G C 1.587 176.455 174.900 -0.054 0.000 1.117 302 G CA 0.636 45.736 45.100 -0.001 0.000 0.759 302 G HN 0.531 nan 8.290 nan 0.000 0.556 303 A N 0.585 123.363 122.820 -0.070 0.000 2.015 303 A HA 0.533 4.854 4.320 0.001 0.000 0.219 303 A C 1.859 179.361 177.584 -0.137 0.000 1.163 303 A CA 1.003 52.960 52.037 -0.133 0.000 0.646 303 A CB -0.452 18.409 19.000 -0.231 0.000 0.806 303 A HN 0.948 nan 8.150 nan 0.000 0.448 304 A N 1.126 123.861 122.820 -0.142 0.000 2.561 304 A HA 0.400 4.721 4.320 0.001 0.000 0.251 304 A C 0.632 178.145 177.584 -0.118 0.000 1.062 304 A CA 0.576 52.532 52.037 -0.134 0.000 0.761 304 A CB -0.387 18.506 19.000 -0.178 0.000 0.986 304 A HN 0.793 nan 8.150 nan 0.000 0.510 305 R N 1.865 122.310 120.500 -0.092 0.000 2.604 305 R HA 0.322 4.662 4.340 0.001 0.000 0.261 305 R C -1.618 174.647 176.300 -0.059 0.000 1.080 305 R CA -0.833 55.224 56.100 -0.072 0.000 0.917 305 R CB 0.782 31.043 30.300 -0.065 0.000 1.252 305 R HN 0.496 nan 8.270 nan 0.000 0.456 306 N N 2.330 121.001 118.700 -0.048 0.000 2.462 306 N HA 0.188 4.928 4.740 0.001 0.000 0.242 306 N C -1.121 174.370 175.510 -0.032 0.000 1.010 306 N CA -0.373 52.653 53.050 -0.039 0.000 0.939 306 N CB 1.534 40.000 38.487 -0.035 0.000 1.127 306 N HN 0.471 nan 8.380 nan 0.000 0.509 307 V N 3.785 123.680 119.914 -0.032 0.000 2.498 307 V HA 0.088 4.209 4.120 0.001 0.000 0.279 307 V C 1.529 177.611 176.094 -0.021 0.000 1.048 307 V CA -0.243 62.040 62.300 -0.028 0.000 0.967 307 V CB 1.207 33.011 31.823 -0.032 0.000 0.988 307 V HN 0.760 nan 8.190 nan 0.000 0.473 308 E N 2.939 123.129 120.200 -0.017 0.000 2.268 308 E HA -0.128 4.222 4.350 0.001 0.000 0.195 308 E C 1.194 177.787 176.600 -0.012 0.000 0.995 308 E CA 0.779 57.171 56.400 -0.013 0.000 0.836 308 E CB 0.368 30.062 29.700 -0.010 0.000 0.763 308 E HN 0.809 nan 8.360 nan 0.000 0.491 309 E N -0.140 120.051 120.200 -0.015 0.000 2.465 309 E HA 0.180 4.530 4.350 0.001 0.000 0.191 309 E C 0.645 177.236 176.600 -0.016 0.000 1.053 309 E CA 0.381 56.771 56.400 -0.015 0.000 0.869 309 E CB 0.701 30.390 29.700 -0.018 0.000 0.977 309 E HN 0.167 nan 8.360 nan 0.000 0.483 310 G N 0.146 108.937 108.800 -0.016 0.000 2.697 310 G HA2 0.286 4.246 3.960 0.001 0.000 0.686 310 G HA3 0.286 4.246 3.960 0.001 0.000 0.686 310 G C 0.166 175.058 174.900 -0.014 0.000 1.179 310 G CA -0.222 44.870 45.100 -0.014 0.000 0.765 310 G HN 0.824 nan 8.290 nan 0.000 0.649 311 G N -0.773 108.019 108.800 -0.013 0.000 2.755 311 G HA2 0.490 4.450 3.960 0.001 0.000 0.686 311 G HA3 0.490 4.450 3.960 0.001 0.000 0.686 311 G C 0.211 175.096 174.900 -0.025 0.000 1.427 311 G CA 0.717 45.808 45.100 -0.014 0.000 0.873 311 G HN 2.876 nan 8.290 nan 0.000 0.580 312 S N -0.782 114.900 115.700 -0.030 0.000 2.618 312 S HA 0.831 5.301 4.470 0.001 0.000 0.277 312 S C -1.005 173.568 174.600 -0.044 0.000 1.138 312 S CA -0.475 57.701 58.200 -0.040 0.000 0.844 312 S CB 2.407 65.580 63.200 -0.044 0.000 1.127 312 S HN 2.153 nan 8.310 nan 0.000 0.474 313 L N 1.326 122.517 121.223 -0.054 0.000 2.457 313 L HA 0.696 5.036 4.340 0.001 0.000 0.266 313 L C -0.658 176.178 176.870 -0.057 0.000 0.979 313 L CA 0.193 54.998 54.840 -0.058 0.000 0.857 313 L CB 1.708 43.719 42.059 -0.081 0.000 1.213 313 L HN 0.968 nan 8.230 nan 0.000 0.418 314 T N 5.984 120.515 114.554 -0.039 0.000 2.797 314 T HA 0.718 5.069 4.350 0.001 0.000 0.279 314 T C -0.488 174.222 174.700 0.017 0.000 0.991 314 T CA -0.324 61.760 62.100 -0.026 0.000 0.979 314 T CB 0.474 69.325 68.868 -0.028 0.000 0.943 314 T HN 0.476 nan 8.240 nan 0.000 0.444 315 I N 5.261 125.862 120.570 0.052 0.000 2.530 315 I HA 0.556 4.726 4.170 0.001 0.000 0.297 315 I C -0.483 175.787 176.117 0.255 0.000 1.011 315 I CA -1.098 60.304 61.300 0.170 0.000 1.107 315 I CB 2.116 40.278 38.000 0.270 0.000 1.285 315 I HN 0.494 nan 8.210 nan 0.000 0.436 316 I N 4.858 125.570 120.570 0.236 0.000 2.503 316 I HA 0.507 4.678 4.170 0.001 0.000 0.282 316 I C -0.506 175.689 176.117 0.130 0.000 1.059 316 I CA -0.380 61.034 61.300 0.190 0.000 1.081 316 I CB 1.732 39.798 38.000 0.111 0.000 1.210 316 I HN 0.597 nan 8.210 nan 0.000 0.450 317 A N 3.877 126.741 122.820 0.073 0.000 2.355 317 A HA 0.761 5.081 4.320 0.001 0.000 0.317 317 A C 0.085 177.582 177.584 -0.145 0.000 1.094 317 A CA -0.590 51.400 52.037 -0.079 0.000 0.764 317 A CB 1.473 20.334 19.000 -0.232 0.000 1.230 317 A HN 0.680 nan 8.150 nan 0.000 0.448 318 T N 0.029 114.500 114.554 -0.139 0.000 2.869 318 T HA 0.626 4.976 4.350 0.001 0.000 0.295 318 T C 0.068 174.646 174.700 -0.202 0.000 0.987 318 T CA 0.168 62.181 62.100 -0.144 0.000 1.109 318 T CB 1.158 69.960 68.868 -0.110 0.000 0.932 318 T HN 1.595 nan 8.240 nan 0.000 0.518 319 A N 4.998 127.707 122.820 -0.185 0.000 2.287 319 A HA 0.642 4.962 4.320 0.001 0.000 0.317 319 A C 0.166 177.650 177.584 -0.167 0.000 1.220 319 A CA -0.993 50.939 52.037 -0.175 0.000 0.835 319 A CB 0.376 19.336 19.000 -0.066 0.000 1.180 319 A HN 0.953 nan 8.150 nan 0.000 0.500 320 L N 3.830 124.960 121.223 -0.155 0.000 2.319 320 L HA 0.432 4.772 4.340 0.001 0.000 0.280 320 L C -0.050 176.720 176.870 -0.167 0.000 1.099 320 L CA 0.057 54.807 54.840 -0.150 0.000 0.828 320 L CB 0.497 42.484 42.059 -0.121 0.000 1.150 320 L HN 0.574 nan 8.230 nan 0.000 0.442 321 I N 2.290 122.733 120.570 -0.211 0.000 2.957 321 I HA 0.245 4.415 4.170 0.001 0.000 0.310 321 I C -0.206 175.825 176.117 -0.144 0.000 1.063 321 I CA -0.288 60.865 61.300 -0.245 0.000 1.033 321 I CB 2.160 39.894 38.000 -0.444 0.000 1.230 321 I HN 0.657 nan 8.210 nan 0.000 0.447 322 D N 1.780 122.118 120.400 -0.104 0.000 2.911 322 D HA -0.166 4.474 4.640 0.001 0.000 0.227 322 D C 1.206 177.471 176.300 -0.058 0.000 1.164 322 D CA 1.415 55.374 54.000 -0.068 0.000 0.782 322 D CB -1.132 39.627 40.800 -0.068 0.000 1.094 322 D HN 0.809 nan 8.370 nan 0.000 0.425 323 T N -3.819 110.701 114.554 -0.057 0.000 3.113 323 T HA 0.316 4.666 4.350 0.001 0.000 0.256 323 T C 1.671 176.347 174.700 -0.039 0.000 1.131 323 T CA 0.962 63.031 62.100 -0.052 0.000 1.074 323 T CB 0.448 69.283 68.868 -0.056 0.000 0.944 323 T HN 0.846 nan 8.240 nan 0.000 0.516 324 G N 0.863 109.645 108.800 -0.031 0.000 2.176 324 G HA2 -0.217 3.743 3.960 0.001 0.000 0.252 324 G HA3 -0.217 3.743 3.960 0.001 0.000 0.252 324 G C 0.041 174.932 174.900 -0.014 0.000 1.024 324 G CA 0.301 45.389 45.100 -0.020 0.000 0.755 324 G HN 1.165 nan 8.290 nan 0.000 0.507 325 S N -0.199 115.494 115.700 -0.013 0.000 2.552 325 S HA 0.631 5.101 4.470 0.001 0.000 0.314 325 S C 0.900 175.506 174.600 0.009 0.000 1.099 325 S CA -0.403 57.794 58.200 -0.005 0.000 1.070 325 S CB 0.909 64.102 63.200 -0.013 0.000 0.998 325 S HN 0.453 nan 8.310 nan 0.000 0.474 329 E N 1.337 121.582 120.200 0.075 0.000 2.077 329 E HA -0.069 4.281 4.350 0.001 0.000 0.193 329 E C 2.250 178.944 176.600 0.157 0.000 0.989 329 E CA 0.825 57.300 56.400 0.125 0.000 0.800 329 E CB -0.050 29.703 29.700 0.089 0.000 0.746 329 E HN 0.161 nan 8.360 nan 0.000 0.452 330 V N 1.525 121.506 119.914 0.111 0.000 2.287 330 V HA -0.277 3.844 4.120 0.001 0.000 0.248 330 V C 2.487 178.664 176.094 0.139 0.000 1.053 330 V CA 1.721 64.083 62.300 0.104 0.000 1.027 330 V CB -0.544 31.326 31.823 0.079 0.000 0.646 330 V HN 0.194 nan 8.190 nan 0.000 0.447 331 I N -1.195 119.472 120.570 0.162 0.000 2.163 331 I HA -0.290 3.880 4.170 0.001 0.000 0.243 331 I C 2.439 178.748 176.117 0.321 0.000 1.085 331 I CA 2.101 63.546 61.300 0.242 0.000 1.347 331 I CB -0.521 37.573 38.000 0.158 0.000 1.044 331 I HN 0.359 nan 8.210 nan 0.000 0.408 332 Y N 2.296 122.666 120.300 0.116 0.000 2.014 332 Y HA -0.369 4.181 4.550 0.001 0.000 0.272 332 Y C 2.532 178.538 175.900 0.177 0.000 1.164 332 Y CA 1.904 60.073 58.100 0.114 0.000 1.114 332 Y CB -0.551 37.941 38.460 0.054 0.000 0.961 332 Y HN 0.141 nan 8.280 nan 0.000 0.489 333 E N 0.421 120.624 120.200 0.005 0.000 2.208 333 E HA -0.233 4.117 4.350 0.001 0.000 0.202 333 E C 1.856 178.403 176.600 -0.088 0.000 1.014 333 E CA 1.788 58.130 56.400 -0.097 0.000 0.819 333 E CB -0.308 29.399 29.700 0.012 0.000 0.735 333 E HN 0.683 nan 8.360 nan 0.000 0.469 334 E N -1.287 118.923 120.200 0.016 0.000 2.481 334 E HA -0.013 4.337 4.350 0.001 0.000 0.195 334 E C 1.217 177.640 176.600 -0.295 0.000 1.047 334 E CA 0.248 56.585 56.400 -0.104 0.000 0.867 334 E CB 0.032 29.671 29.700 -0.102 0.000 0.858 334 E HN 0.316 nan 8.360 nan 0.000 0.513 335 F N 0.647 120.536 119.950 -0.101 0.000 2.667 335 F HA 0.150 4.678 4.527 0.000 0.000 0.288 335 F C 1.134 176.875 175.800 -0.098 0.000 1.086 335 F CA -0.419 57.549 58.000 -0.053 0.000 1.297 335 F CB 0.269 39.243 39.000 -0.044 0.000 1.059 335 F HN -0.280 nan 8.300 nan 0.000 0.624 336 K N 1.346 121.650 120.400 -0.160 0.000 2.441 336 K HA 0.124 4.445 4.320 0.001 0.000 0.273 336 K C 1.027 177.603 176.600 -0.039 0.000 1.090 336 K CA 1.329 57.487 56.287 -0.215 0.000 1.158 336 K CB -0.285 31.875 32.500 -0.567 0.000 0.847 336 K HN 0.559 nan 8.250 nan 0.000 0.483 337 G N 2.666 111.502 108.800 0.060 0.000 2.194 337 G HA2 -0.284 3.676 3.960 0.001 0.000 0.236 337 G HA3 -0.284 3.676 3.960 0.001 0.000 0.236 337 G C 0.600 175.544 174.900 0.074 0.000 0.987 337 G CA 0.510 45.646 45.100 0.060 0.000 0.635 337 G HN 0.732 nan 8.290 nan 0.000 0.520 338 T N -0.824 113.802 114.554 0.120 0.000 3.107 338 T HA 0.507 4.858 4.350 0.001 0.000 0.249 338 T C 1.409 176.226 174.700 0.195 0.000 1.096 338 T CA 1.066 63.250 62.100 0.140 0.000 1.012 338 T CB 0.760 69.732 68.868 0.172 0.000 0.977 338 T HN 1.346 nan 8.240 nan 0.000 0.527 339 G N 2.644 111.586 108.800 0.238 0.000 2.467 339 G HA2 0.442 4.402 3.960 0.001 0.000 0.257 339 G HA3 0.442 4.402 3.960 0.001 0.000 0.257 339 G C 0.021 174.979 174.900 0.098 0.000 1.227 339 G CA -0.767 44.467 45.100 0.223 0.000 0.835 339 G HN 0.532 nan 8.290 nan 0.000 0.556 343 L N 2.629 123.879 121.223 0.046 0.000 2.317 343 L HA 0.542 4.883 4.340 0.001 0.000 0.281 343 L C -1.420 175.438 176.870 -0.020 0.000 1.024 343 L CA -0.308 54.555 54.840 0.038 0.000 0.810 343 L CB 1.208 43.271 42.059 0.007 0.000 1.240 343 L HN 0.674 nan 8.230 nan 0.000 0.427 344 H N 4.512 123.588 119.070 0.011 0.000 2.587 344 H HA 0.522 5.078 4.556 0.001 0.000 0.325 344 H C -0.788 174.541 175.328 0.001 0.000 1.012 344 H CA -0.313 55.739 56.048 0.007 0.000 1.213 344 H CB 1.279 31.051 29.762 0.017 0.000 1.431 344 H HN 0.508 nan 8.280 nan 0.000 0.492 345 L N 1.703 122.954 121.223 0.047 0.000 2.399 345 L HA 0.372 4.713 4.340 0.001 0.000 0.266 345 L C 0.367 177.264 176.870 0.044 0.000 1.114 345 L CA -0.406 54.456 54.840 0.036 0.000 0.804 345 L CB 1.318 43.374 42.059 -0.004 0.000 1.146 345 L HN 0.463 nan 8.230 nan 0.000 0.451 346 S N 1.052 116.774 115.700 0.037 0.000 2.498 346 S HA 0.293 4.764 4.470 0.001 0.000 0.317 346 S C 0.793 175.396 174.600 0.007 0.000 1.090 346 S CA -0.673 57.543 58.200 0.027 0.000 1.089 346 S CB 1.423 64.642 63.200 0.032 0.000 0.997 346 S HN 0.636 nan 8.310 nan 0.000 0.470 347 R N 3.439 123.936 120.500 -0.004 0.000 2.091 347 R HA -0.087 4.253 4.340 0.001 0.000 0.238 347 R C 1.748 178.039 176.300 -0.014 0.000 1.136 347 R CA 1.659 57.750 56.100 -0.015 0.000 0.959 347 R CB -0.132 30.156 30.300 -0.020 0.000 0.856 347 R HN 0.606 nan 8.270 nan 0.000 0.437 348 K N 0.183 120.578 120.400 -0.008 0.000 2.044 348 K HA -0.164 4.156 4.320 0.001 0.000 0.210 348 K C 2.085 178.679 176.600 -0.009 0.000 1.049 348 K CA 1.957 58.239 56.287 -0.009 0.000 0.927 348 K CB -0.189 32.308 32.500 -0.005 0.000 0.713 348 K HN 0.242 nan 8.250 nan 0.000 0.443 349 I N 0.389 120.958 120.570 -0.001 0.000 2.286 349 I HA -0.244 3.926 4.170 0.001 0.000 0.248 349 I C 2.437 178.543 176.117 -0.019 0.000 1.115 349 I CA 1.102 62.402 61.300 0.000 0.000 1.392 349 I CB -0.386 37.627 38.000 0.022 0.000 1.065 349 I HN 0.152 nan 8.210 nan 0.000 0.418 350 A N 0.365 123.172 122.820 -0.021 0.000 1.929 350 A HA -0.128 4.192 4.320 0.001 0.000 0.216 350 A C 2.245 179.800 177.584 -0.048 0.000 1.176 350 A CA 1.003 53.017 52.037 -0.039 0.000 0.628 350 A CB -0.344 18.638 19.000 -0.029 0.000 0.816 350 A HN 0.311 nan 8.150 nan 0.000 0.444 351 E N 0.394 120.572 120.200 -0.036 0.000 2.049 351 E HA -0.207 4.143 4.350 0.001 0.000 0.198 351 E C 1.180 177.754 176.600 -0.044 0.000 1.007 351 E CA 1.397 57.775 56.400 -0.037 0.000 0.809 351 E CB -0.241 29.442 29.700 -0.027 0.000 0.749 351 E HN 0.563 nan 8.360 nan 0.000 0.450 352 K N 0.127 120.502 120.400 -0.042 0.000 2.551 352 K HA 0.079 4.400 4.320 0.001 0.000 0.204 352 K C 0.121 176.678 176.600 -0.071 0.000 1.033 352 K CA -0.133 56.127 56.287 -0.046 0.000 1.187 352 K CB 0.312 32.794 32.500 -0.030 0.000 0.900 352 K HN -0.005 nan 8.250 nan 0.000 0.499 353 R N -1.865 118.576 120.500 -0.099 0.000 3.862 353 R HA -0.166 4.174 4.340 0.001 0.000 0.470 353 R C 0.006 176.155 176.300 -0.253 0.000 0.879 353 R CA 0.674 56.673 56.100 -0.169 0.000 1.508 353 R CB -2.610 27.594 30.300 -0.161 0.000 2.170 353 R HN 0.107 nan 8.270 nan 0.000 0.496 354 V N 2.589 122.410 119.914 -0.154 0.000 2.901 354 V HA -0.061 4.060 4.120 0.001 0.000 0.307 354 V C 1.959 177.975 176.094 -0.129 0.000 1.084 354 V CA 0.701 62.930 62.300 -0.117 0.000 1.184 354 V CB 0.112 31.931 31.823 -0.007 0.000 0.941 354 V HN 0.000 nan 8.190 nan 0.000 0.493 355 F N 3.971 123.921 119.950 -0.001 0.000 2.114 355 F HA 0.160 4.687 4.527 0.001 0.000 0.217 355 F C -1.202 174.600 175.800 0.004 0.000 0.979 355 F CA -0.265 57.733 58.000 -0.002 0.000 1.096 355 F CB -1.086 37.910 39.000 -0.007 0.000 1.972 355 F HN 0.343 nan 8.300 nan 0.000 0.655 356 P HA -0.085 nan 4.420 nan 0.000 0.238 356 P C -0.445 176.923 177.300 0.112 0.000 1.090 356 P CA 0.746 63.936 63.100 0.151 0.000 0.944 356 P CB -0.275 31.491 31.700 0.109 0.000 0.881 357 A N 5.049 127.918 122.820 0.082 0.000 2.292 357 A HA -0.096 4.224 4.320 0.001 0.000 0.205 357 A C 1.033 178.657 177.584 0.066 0.000 1.243 357 A CA 0.096 52.168 52.037 0.058 0.000 0.783 357 A CB -1.007 18.012 19.000 0.032 0.000 0.760 357 A HN 0.492 nan 8.150 nan 0.000 0.498 358 I N 1.324 121.941 120.570 0.079 0.000 2.821 358 I HA -0.096 4.074 4.170 0.001 0.000 0.294 358 I C 0.308 176.491 176.117 0.110 0.000 1.210 358 I CA 0.330 61.682 61.300 0.088 0.000 1.430 358 I CB 0.238 38.291 38.000 0.088 0.000 1.356 358 I HN 0.315 nan 8.210 nan 0.000 0.563 359 D N 7.342 127.808 120.400 0.110 0.000 2.524 359 D HA -0.033 4.607 4.640 0.001 0.000 0.222 359 D C 0.816 177.196 176.300 0.133 0.000 1.142 359 D CA -0.430 53.635 54.000 0.109 0.000 0.973 359 D CB 0.239 41.084 40.800 0.076 0.000 1.025 359 D HN 0.531 nan 8.370 nan 0.000 0.519 360 Y N 3.740 124.062 120.300 0.036 0.000 2.132 360 Y HA -0.363 4.188 4.550 0.001 0.000 0.280 360 Y C 1.513 177.425 175.900 0.021 0.000 1.193 360 Y CA 1.882 60.002 58.100 0.034 0.000 1.157 360 Y CB 0.045 38.530 38.460 0.041 0.000 0.966 360 Y HN 0.350 nan 8.280 nan 0.000 0.511 361 N N -0.034 118.803 118.700 0.229 0.000 2.381 361 N HA -0.115 4.625 4.740 0.001 0.000 0.182 361 N C 1.521 177.059 175.510 0.046 0.000 1.025 361 N CA 1.331 54.460 53.050 0.130 0.000 0.888 361 N CB -0.230 38.246 38.487 -0.019 0.000 0.965 361 N HN 0.483 nan 8.380 nan 0.000 0.438 362 R N -0.254 120.246 120.500 -0.000 0.000 2.282 362 R HA 0.238 4.578 4.340 0.001 0.000 0.195 362 R C 0.250 176.539 176.300 -0.019 0.000 0.909 362 R CA -0.033 56.026 56.100 -0.068 0.000 1.039 362 R CB 0.481 30.643 30.300 -0.230 0.000 1.015 362 R HN 0.004 nan 8.270 nan 0.000 0.513 363 S N -0.243 115.461 115.700 0.007 0.000 2.632 363 S HA 0.656 5.127 4.470 0.001 0.000 0.267 363 S C 0.231 174.784 174.600 -0.079 0.000 1.276 363 S CA -0.174 58.034 58.200 0.014 0.000 0.998 363 S CB 1.743 64.923 63.200 -0.033 0.000 0.953 363 S HN 0.428 nan 8.310 nan 0.000 0.547 364 G N 0.130 108.895 108.800 -0.058 0.000 2.343 364 G HA2 0.369 4.330 3.960 0.001 0.000 0.298 364 G HA3 0.369 4.330 3.960 0.001 0.000 0.298 364 G C -0.884 174.001 174.900 -0.025 0.000 1.644 364 G CA -0.460 44.588 45.100 -0.087 0.000 0.958 364 G HN 0.800 nan 8.290 nan 0.000 0.702 365 T N 0.156 114.687 114.554 -0.039 0.000 2.888 365 T HA 0.685 5.036 4.350 0.001 0.000 0.284 365 T C 0.466 175.169 174.700 0.006 0.000 1.017 365 T CA -0.568 61.529 62.100 -0.004 0.000 1.022 365 T CB 1.057 69.919 68.868 -0.009 0.000 1.013 365 T HN 0.622 nan 8.240 nan 0.000 0.465 366 R N 2.848 123.364 120.500 0.026 0.000 2.543 366 R HA 0.224 4.564 4.340 0.001 0.000 0.277 366 R C 0.246 176.568 176.300 0.037 0.000 1.074 366 R CA -0.202 55.921 56.100 0.039 0.000 1.076 366 R CB 0.329 30.653 30.300 0.040 0.000 0.993 366 R HN 0.811 nan 8.270 nan 0.000 0.459 367 K N 1.657 122.091 120.400 0.056 0.000 3.239 367 K HA -0.233 4.087 4.320 0.001 0.000 0.270 367 K C 0.223 176.853 176.600 0.049 0.000 1.049 367 K CA 0.678 57.000 56.287 0.058 0.000 0.769 367 K CB -0.919 31.606 32.500 0.041 0.000 1.305 367 K HN 0.723 nan 8.250 nan 0.000 0.469 368 E N 1.209 121.440 120.200 0.051 0.000 2.118 368 E HA -0.245 4.105 4.350 0.001 0.000 0.195 368 E C 1.984 178.613 176.600 0.049 0.000 0.992 368 E CA 1.491 57.909 56.400 0.029 0.000 0.804 368 E CB 0.029 29.720 29.700 -0.014 0.000 0.741 368 E HN 0.578 nan 8.360 nan 0.000 0.458 369 E N 1.735 121.984 120.200 0.082 0.000 2.118 369 E HA -0.231 4.120 4.350 0.001 0.000 0.195 369 E C 1.971 178.601 176.600 0.050 0.000 0.992 369 E CA 1.182 57.630 56.400 0.080 0.000 0.804 369 E CB -0.510 29.248 29.700 0.097 0.000 0.741 369 E HN 0.368 nan 8.360 nan 0.000 0.458 370 L N 0.257 121.506 121.223 0.042 0.000 2.362 370 L HA -0.044 4.297 4.340 0.001 0.000 0.219 370 L C 2.420 179.304 176.870 0.023 0.000 1.134 370 L CA 0.614 55.471 54.840 0.029 0.000 0.807 370 L CB -0.328 41.745 42.059 0.024 0.000 0.927 370 L HN 0.101 nan 8.230 nan 0.000 0.447 371 L N -1.937 119.302 121.223 0.026 0.000 2.467 371 L HA 0.165 4.506 4.340 0.001 0.000 0.213 371 L C 0.990 177.877 176.870 0.028 0.000 1.053 371 L CA 0.227 55.081 54.840 0.023 0.000 0.847 371 L CB -0.261 41.810 42.059 0.020 0.000 1.075 371 L HN 0.180 nan 8.230 nan 0.000 0.479 372 T N -1.176 113.396 114.554 0.031 0.000 2.829 372 T HA 0.430 4.781 4.350 0.001 0.000 0.280 372 T C 0.157 174.873 174.700 0.025 0.000 0.999 372 T CA -0.563 61.554 62.100 0.029 0.000 0.983 372 T CB 1.615 70.500 68.868 0.027 0.000 0.968 372 T HN 0.170 nan 8.240 nan 0.000 0.446 373 T N 1.559 116.124 114.554 0.018 0.000 2.903 373 T HA 0.098 4.448 4.350 0.001 0.000 0.314 373 T C 1.415 176.123 174.700 0.013 0.000 1.078 373 T CA -0.344 61.765 62.100 0.016 0.000 1.114 373 T CB 0.335 69.210 68.868 0.012 0.000 0.987 373 T HN 0.752 nan 8.240 nan 0.000 0.548 374 Q N 1.081 120.894 119.800 0.021 0.000 2.197 374 Q HA -0.243 4.097 4.340 0.001 0.000 0.211 374 Q C 2.189 178.197 176.000 0.013 0.000 0.993 374 Q CA 2.302 58.121 55.803 0.027 0.000 0.883 374 Q CB -0.335 28.416 28.738 0.023 0.000 0.916 374 Q HN 0.827 nan 8.270 nan 0.000 0.418 375 E N 0.779 120.977 120.200 -0.003 0.000 2.051 375 E HA -0.182 4.169 4.350 0.001 0.000 0.192 375 E C 1.798 178.343 176.600 -0.091 0.000 0.991 375 E CA 1.104 57.490 56.400 -0.023 0.000 0.799 375 E CB -0.080 29.617 29.700 -0.006 0.000 0.748 375 E HN 0.336 nan 8.360 nan 0.000 0.449 376 E N 0.055 120.189 120.200 -0.110 0.000 2.110 376 E HA -0.197 4.154 4.350 0.001 0.000 0.193 376 E C 1.948 178.416 176.600 -0.220 0.000 0.988 376 E CA 0.506 56.764 56.400 -0.237 0.000 0.804 376 E CB 0.007 29.640 29.700 -0.111 0.000 0.745 376 E HN 0.099 nan 8.360 nan 0.000 0.458 377 L N 1.221 122.413 121.223 -0.051 0.000 1.961 377 L HA -0.262 4.078 4.340 0.001 0.000 0.210 377 L C 2.404 179.372 176.870 0.163 0.000 1.072 377 L CA 1.864 56.743 54.840 0.065 0.000 0.749 377 L CB -0.443 41.709 42.059 0.155 0.000 0.889 377 L HN 0.136 nan 8.230 nan 0.000 0.432 378 Q N -0.335 119.551 119.800 0.144 0.000 1.998 378 Q HA -0.252 4.089 4.340 0.001 0.000 0.209 378 Q C 0.943 176.988 176.000 0.076 0.000 1.002 378 Q CA 1.636 57.533 55.803 0.157 0.000 0.858 378 Q CB -0.338 28.437 28.738 0.061 0.000 0.932 378 Q HN 0.426 nan 8.270 nan 0.000 0.416 382 I N 1.113 121.885 120.570 0.336 0.000 2.133 382 I HA -0.292 3.879 4.170 0.001 0.000 0.238 382 I C 2.298 178.546 176.117 0.218 0.000 1.074 382 I CA 1.692 63.133 61.300 0.234 0.000 1.342 382 I CB -0.737 37.369 38.000 0.175 0.000 1.053 382 I HN -0.027 nan 8.210 nan 0.000 0.404 383 L N 0.773 122.153 121.223 0.262 0.000 2.129 383 L HA -0.288 4.053 4.340 0.001 0.000 0.212 383 L C 2.739 179.698 176.870 0.148 0.000 1.087 383 L CA 1.621 56.603 54.840 0.236 0.000 0.757 383 L CB -0.244 42.020 42.059 0.341 0.000 0.896 383 L HN 0.179 nan 8.230 nan 0.000 0.434 384 R N -0.235 120.380 120.500 0.191 0.000 2.075 384 R HA -0.127 4.213 4.340 0.001 0.000 0.226 384 R C 2.275 178.687 176.300 0.186 0.000 1.114 384 R CA 1.241 57.459 56.100 0.197 0.000 0.972 384 R CB -0.067 30.361 30.300 0.213 0.000 0.869 384 R HN 0.269 nan 8.270 nan 0.000 0.437 385 K N 0.646 121.170 120.400 0.208 0.000 2.209 385 K HA -0.134 4.187 4.320 0.001 0.000 0.204 385 K C 2.010 178.676 176.600 0.110 0.000 1.048 385 K CA 1.581 57.971 56.287 0.171 0.000 0.940 385 K CB -0.268 32.331 32.500 0.165 0.000 0.729 385 K HN 0.420 nan 8.250 nan 0.000 0.451 386 I N -1.225 119.397 120.570 0.085 0.000 2.928 386 I HA -0.074 4.096 4.170 0.001 0.000 0.266 386 I C 1.439 177.523 176.117 -0.054 0.000 1.234 386 I CA 1.169 62.479 61.300 0.017 0.000 1.483 386 I CB 0.181 38.200 38.000 0.031 0.000 1.097 386 I HN 0.027 nan 8.210 nan 0.000 0.455 387 I N 0.005 120.562 120.570 -0.022 0.000 3.939 387 I HA -0.051 4.119 4.170 0.001 0.000 0.313 387 I C 2.284 178.407 176.117 0.010 0.000 1.274 387 I CA 0.012 61.264 61.300 -0.081 0.000 1.301 387 I CB -0.604 37.292 38.000 -0.175 0.000 1.105 387 I HN 0.276 nan 8.210 nan 0.000 0.427 388 H N 2.617 121.692 119.070 0.008 0.000 2.325 388 H HA -0.124 4.432 4.556 0.001 0.000 0.293 388 H C -1.144 174.188 175.328 0.006 0.000 1.106 388 H CA 1.715 57.784 56.048 0.037 0.000 1.247 388 H CB -1.176 28.623 29.762 0.062 0.000 1.359 388 H HN 0.158 nan 8.280 nan 0.000 0.488 392 E N -0.190 120.007 120.200 -0.005 0.000 2.026 392 E HA -0.223 4.128 4.350 0.001 0.000 0.206 392 E C 2.369 178.988 176.600 0.030 0.000 1.028 392 E CA 1.962 58.373 56.400 0.018 0.000 0.845 392 E CB -0.128 29.582 29.700 0.016 0.000 0.772 392 E HN 0.549 nan 8.360 nan 0.000 0.462 393 I N 1.709 122.292 120.570 0.021 0.000 2.053 393 I HA -0.330 3.840 4.170 0.001 0.000 0.236 393 I C 2.044 178.184 176.117 0.037 0.000 1.038 393 I CA 1.545 62.861 61.300 0.025 0.000 1.304 393 I CB -1.114 36.893 38.000 0.012 0.000 1.023 393 I HN 0.128 nan 8.210 nan 0.000 0.395 394 D N 1.371 121.786 120.400 0.026 0.000 2.204 394 D HA -0.160 4.481 4.640 0.001 0.000 0.189 394 D C 1.385 177.727 176.300 0.070 0.000 1.006 394 D CA 1.587 55.608 54.000 0.034 0.000 0.855 394 D CB -0.576 40.222 40.800 -0.003 0.000 0.946 394 D HN 0.432 nan 8.370 nan 0.000 0.448 398 F N 2.700 122.639 119.950 -0.019 0.000 2.043 398 F HA -0.139 4.388 4.527 0.001 0.000 0.297 398 F C 1.996 177.769 175.800 -0.045 0.000 1.121 398 F CA 1.778 59.756 58.000 -0.036 0.000 1.199 398 F CB -0.329 38.636 39.000 -0.058 0.000 0.968 398 F HN -0.007 nan 8.300 nan 0.000 0.478 399 L N -0.252 120.914 121.223 -0.095 0.000 2.042 399 L HA -0.270 4.070 4.340 0.001 0.000 0.210 399 L C 2.428 179.176 176.870 -0.204 0.000 1.076 399 L CA 1.610 56.317 54.840 -0.222 0.000 0.749 399 L CB -0.488 41.527 42.059 -0.073 0.000 0.893 399 L HN 0.248 nan 8.230 nan 0.000 0.432 400 I N -0.999 119.511 120.570 -0.099 0.000 2.233 400 I HA -0.256 3.915 4.170 0.001 0.000 0.243 400 I C 2.128 178.181 176.117 -0.106 0.000 1.093 400 I CA 0.763 62.016 61.300 -0.077 0.000 1.380 400 I CB -0.499 37.505 38.000 0.008 0.000 1.067 400 I HN 0.260 nan 8.210 nan 0.000 0.413 401 N N 1.358 120.000 118.700 -0.096 0.000 2.096 401 N HA -0.228 4.512 4.740 0.001 0.000 0.195 401 N C 1.704 177.117 175.510 -0.162 0.000 1.017 401 N CA 1.581 54.572 53.050 -0.098 0.000 0.870 401 N CB -0.135 38.311 38.487 -0.068 0.000 1.024 401 N HN 0.327 nan 8.380 nan 0.000 0.434 402 K N -0.431 119.796 120.400 -0.289 0.000 2.262 402 K HA 0.139 4.460 4.320 0.001 0.000 0.200 402 K C 1.664 178.129 176.600 -0.225 0.000 1.049 402 K CA 0.272 56.370 56.287 -0.315 0.000 0.979 402 K CB 0.209 32.369 32.500 -0.567 0.000 0.773 402 K HN 0.168 nan 8.250 nan 0.000 0.474 403 L N 0.749 121.849 121.223 -0.205 0.000 2.375 403 L HA 0.086 4.427 4.340 0.001 0.000 0.215 403 L C 1.275 178.075 176.870 -0.117 0.000 1.108 403 L CA -0.121 54.626 54.840 -0.154 0.000 0.830 403 L CB -0.290 41.678 42.059 -0.150 0.000 0.959 403 L HN -0.006 nan 8.230 nan 0.000 0.457 407 K N -0.144 120.233 120.400 -0.040 0.000 2.179 407 K HA 0.591 4.912 4.320 0.001 0.000 0.238 407 K C 1.405 177.980 176.600 -0.041 0.000 1.033 407 K CA -0.351 55.911 56.287 -0.041 0.000 0.926 407 K CB 0.390 32.874 32.500 -0.026 0.000 1.151 407 K HN 0.655 nan 8.250 nan 0.000 0.492 408 T N 0.123 114.655 114.554 -0.037 0.000 2.777 408 T HA -0.103 4.248 4.350 0.001 0.000 0.266 408 T C 1.352 176.062 174.700 0.016 0.000 1.040 408 T CA 1.559 63.627 62.100 -0.054 0.000 1.141 408 T CB -0.229 68.625 68.868 -0.023 0.000 0.868 408 T HN 0.382 nan 8.240 nan 0.000 0.444 409 N N 1.341 120.091 118.700 0.084 0.000 2.270 409 N HA -0.053 4.688 4.740 0.001 0.000 0.181 409 N C 1.418 177.024 175.510 0.161 0.000 1.016 409 N CA 1.150 54.298 53.050 0.163 0.000 0.870 409 N CB -0.318 38.224 38.487 0.093 0.000 0.979 409 N HN 0.531 nan 8.380 nan 0.000 0.431 410 D N 0.512 120.962 120.400 0.085 0.000 2.123 410 D HA -0.134 4.507 4.640 0.001 0.000 0.200 410 D C 1.496 177.867 176.300 0.118 0.000 0.976 410 D CA 0.745 54.809 54.000 0.106 0.000 0.831 410 D CB -0.549 40.278 40.800 0.045 0.000 0.974 410 D HN 0.348 nan 8.370 nan 0.000 0.469 411 D N -0.150 120.257 120.400 0.012 0.000 2.127 411 D HA -0.247 4.394 4.640 0.001 0.000 0.190 411 D C 1.804 178.109 176.300 0.008 0.000 1.000 411 D CA 1.177 55.130 54.000 -0.078 0.000 0.839 411 D CB -0.260 40.389 40.800 -0.251 0.000 0.955 411 D HN 0.016 nan 8.370 nan 0.000 0.446 412 F N -0.587 119.415 119.950 0.086 0.000 2.095 412 F HA -0.033 4.495 4.527 0.001 0.000 0.298 412 F C 2.154 178.039 175.800 0.142 0.000 1.104 412 F CA 0.833 58.896 58.000 0.105 0.000 1.232 412 F CB -1.054 38.014 39.000 0.114 0.000 0.987 412 F HN 0.029 nan 8.300 nan 0.000 0.475 413 F N 0.905 120.984 119.950 0.216 0.000 2.014 413 F HA -0.140 4.388 4.527 0.001 0.000 0.295 413 F C 1.854 177.706 175.800 0.086 0.000 1.145 413 F CA 1.506 59.579 58.000 0.122 0.000 1.178 413 F CB -0.983 38.068 39.000 0.085 0.000 0.972 413 F HN 0.018 nan 8.300 nan 0.000 0.476 417 K N 0.000 120.316 120.400 -0.141 0.000 2.780 417 K HA 0.000 4.320 4.320 0.001 0.000 0.191 417 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 417 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543