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 2j5r_1_B DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIX XXXXXQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.698 174.700 -0.004 0.000 1.109 22 T CA 0.000 62.102 62.100 0.003 0.000 1.349 22 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 23 K N 2.638 123.038 120.400 -0.000 0.000 2.501 23 K HA 0.746 5.065 4.320 -0.002 0.000 0.252 23 K C -1.804 174.799 176.600 0.004 0.000 0.934 23 K CA -0.815 55.469 56.287 -0.005 0.000 0.797 23 K CB 2.548 35.042 32.500 -0.009 0.000 1.270 23 K HN 0.588 nan 8.250 nan 0.000 0.431 24 V N 2.262 122.180 119.914 0.005 0.000 2.680 24 V HA 0.476 4.595 4.120 -0.002 0.000 0.309 24 V C -0.708 175.406 176.094 0.033 0.000 1.052 24 V CA -0.657 61.656 62.300 0.022 0.000 0.908 24 V CB 2.076 33.914 31.823 0.025 0.000 1.001 24 V HN 0.853 nan 8.190 nan 0.000 0.431 25 S N 2.575 118.295 115.700 0.034 0.000 2.503 25 S HA 0.710 5.179 4.470 -0.002 0.000 0.301 25 S C -0.711 173.918 174.600 0.049 0.000 1.087 25 S CA -0.548 57.675 58.200 0.038 0.000 1.042 25 S CB 1.951 65.147 63.200 -0.007 0.000 1.043 25 S HN 0.440 nan 8.310 nan 0.000 0.489 26 V N 3.323 123.277 119.914 0.066 0.000 2.350 26 V HA 0.351 4.470 4.120 -0.002 0.000 0.285 26 V C -0.564 175.500 176.094 -0.050 0.000 1.014 26 V CA -0.626 61.672 62.300 -0.003 0.000 0.831 26 V CB 1.586 33.371 31.823 -0.063 0.000 1.000 26 V HN 0.697 nan 8.190 nan 0.000 0.433 27 V N 4.496 124.387 119.914 -0.038 0.000 2.320 27 V HA 0.823 4.942 4.120 -0.002 0.000 0.265 27 V C 0.663 176.728 176.094 -0.047 0.000 1.048 27 V CA 0.336 62.614 62.300 -0.038 0.000 0.865 27 V CB 0.608 32.455 31.823 0.041 0.000 1.043 27 V HN 1.189 nan 8.190 nan 0.000 0.474 28 G N 3.985 112.734 108.800 -0.086 0.000 3.220 28 G HA2 0.412 4.371 3.960 -0.002 0.000 0.636 28 G HA3 0.412 4.371 3.960 -0.002 0.000 0.636 28 G C 0.469 175.278 174.900 -0.152 0.000 1.226 28 G CA -0.411 44.637 45.100 -0.085 0.000 1.177 28 G HN 1.685 nan 8.290 nan 0.000 0.527 29 A N -0.206 122.519 122.820 -0.158 0.000 3.453 29 A HA -0.004 4.315 4.320 -0.002 0.000 0.275 29 A C 2.241 179.770 177.584 -0.091 0.000 0.956 29 A CA 3.080 55.056 52.037 -0.102 0.000 1.097 29 A CB -0.996 17.969 19.000 -0.059 0.000 0.756 29 A HN 2.587 nan 8.150 nan 0.000 0.472 30 G N -3.204 105.535 108.800 -0.102 0.000 2.476 30 G HA2 0.449 4.408 3.960 -0.002 0.000 0.286 30 G HA3 0.449 4.408 3.960 -0.002 0.000 0.286 30 G C 0.839 175.680 174.900 -0.099 0.000 1.177 30 G CA 0.590 45.639 45.100 -0.085 0.000 0.870 30 G HN 0.503 nan 8.290 nan 0.000 0.528 31 T N 0.959 115.456 114.554 -0.094 0.000 2.481 31 T HA -0.272 4.077 4.350 -0.002 0.000 0.252 31 T C 2.498 177.130 174.700 -0.113 0.000 1.242 31 T CA 2.072 64.103 62.100 -0.115 0.000 1.170 31 T CB -0.632 68.154 68.868 -0.136 0.000 0.860 31 T HN 0.208 nan 8.240 nan 0.000 0.422 32 V N 1.522 121.373 119.914 -0.105 0.000 2.332 32 V HA -0.120 3.999 4.120 -0.002 0.000 0.248 32 V C 2.919 178.950 176.094 -0.105 0.000 1.055 32 V CA 2.068 64.311 62.300 -0.095 0.000 1.038 32 V CB -1.542 30.230 31.823 -0.086 0.000 0.651 32 V HN 0.711 nan 8.190 nan 0.000 0.450 33 G N -0.589 108.134 108.800 -0.129 0.000 2.422 33 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.218 33 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.218 33 G C 1.716 176.460 174.900 -0.260 0.000 1.146 33 G CA 1.024 46.015 45.100 -0.182 0.000 0.769 33 G HN 0.618 nan 8.290 nan 0.000 0.547 34 A N 0.963 123.650 122.820 -0.221 0.000 1.930 34 A HA 0.442 4.761 4.320 -0.002 0.000 0.215 34 A C 2.776 180.341 177.584 -0.032 0.000 1.176 34 A CA 1.868 53.766 52.037 -0.232 0.000 0.632 34 A CB -0.647 18.272 19.000 -0.134 0.000 0.819 34 A HN 0.655 nan 8.150 nan 0.000 0.445 35 A N 0.107 122.948 122.820 0.035 0.000 1.877 35 A HA 0.173 4.492 4.320 -0.002 0.000 0.216 35 A C 2.513 180.218 177.584 0.201 0.000 1.186 35 A CA 2.073 54.233 52.037 0.206 0.000 0.620 35 A CB -1.071 18.059 19.000 0.217 0.000 0.822 35 A HN 1.008 nan 8.150 nan 0.000 0.443 36 A N -0.408 122.447 122.820 0.059 0.000 1.877 36 A HA 0.102 4.421 4.320 -0.002 0.000 0.216 36 A C 2.459 180.077 177.584 0.055 0.000 1.186 36 A CA 2.030 54.079 52.037 0.021 0.000 0.620 36 A CB -1.530 17.423 19.000 -0.078 0.000 0.822 36 A HN 0.791 nan 8.150 nan 0.000 0.443 37 G N -1.248 107.568 108.800 0.027 0.000 2.476 37 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.218 37 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.218 37 G C 1.559 176.667 174.900 0.346 0.000 1.164 37 G CA 1.497 46.713 45.100 0.193 0.000 0.768 37 G HN 0.642 nan 8.290 nan 0.000 0.560 38 Y N 1.953 122.380 120.300 0.212 0.000 2.097 38 Y HA -0.148 4.401 4.550 -0.002 0.000 0.282 38 Y C 2.662 178.627 175.900 0.108 0.000 1.152 38 Y CA 2.093 60.298 58.100 0.176 0.000 1.136 38 Y CB -0.536 38.010 38.460 0.143 0.000 0.975 38 Y HN 0.169 nan 8.280 nan 0.000 0.498 39 N N 0.417 119.014 118.700 -0.171 0.000 2.166 39 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 39 N C 1.935 177.346 175.510 -0.165 0.000 1.019 39 N CA 1.930 54.831 53.050 -0.249 0.000 0.856 39 N CB -0.248 38.221 38.487 -0.029 0.000 0.993 39 N HN 0.443 nan 8.380 nan 0.000 0.426 40 I N 1.358 121.890 120.570 -0.063 0.000 2.163 40 I HA -0.225 3.944 4.170 -0.002 0.000 0.240 40 I C 2.481 178.562 176.117 -0.060 0.000 1.081 40 I CA 0.916 62.194 61.300 -0.037 0.000 1.353 40 I CB -0.295 37.712 38.000 0.011 0.000 1.054 40 I HN 0.040 nan 8.210 nan 0.000 0.407 41 A N 0.561 123.351 122.820 -0.050 0.000 1.892 41 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 41 A C 2.274 179.797 177.584 -0.102 0.000 1.188 41 A CA 1.930 53.931 52.037 -0.061 0.000 0.631 41 A CB -1.025 17.958 19.000 -0.030 0.000 0.822 41 A HN 0.420 nan 8.150 nan 0.000 0.447 42 L N -0.414 120.683 121.223 -0.209 0.000 2.079 42 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 42 L C 2.116 178.918 176.870 -0.114 0.000 1.081 42 L CA 1.760 56.467 54.840 -0.221 0.000 0.752 42 L CB -0.400 41.394 42.059 -0.443 0.000 0.896 42 L HN 0.247 nan 8.230 nan 0.000 0.433 43 R N -0.108 120.336 120.500 -0.093 0.000 2.339 43 R HA -0.053 4.286 4.340 -0.002 0.000 0.199 43 R C 0.377 176.676 176.300 -0.001 0.000 1.018 43 R CA 0.672 56.752 56.100 -0.035 0.000 1.036 43 R CB -1.223 29.063 30.300 -0.023 0.000 0.899 43 R HN 0.416 nan 8.270 nan 0.000 0.473 44 D N 0.682 121.073 120.400 -0.015 0.000 2.699 44 D HA -0.172 4.467 4.640 -0.002 0.000 0.239 44 D C 0.643 176.955 176.300 0.020 0.000 1.136 44 D CA 0.771 54.775 54.000 0.006 0.000 0.668 44 D CB -1.093 39.723 40.800 0.026 0.000 1.060 44 D HN 0.576 nan 8.370 nan 0.000 0.429 45 I N -3.825 116.725 120.570 -0.034 0.000 4.187 45 I HA 0.503 4.672 4.170 -0.002 0.000 0.326 45 I C 0.769 176.828 176.117 -0.098 0.000 1.302 45 I CA -0.148 61.083 61.300 -0.114 0.000 1.196 45 I CB 0.558 38.384 38.000 -0.290 0.000 1.095 45 I HN 0.159 nan 8.210 nan 0.000 0.411 46 A N 1.132 123.918 122.820 -0.057 0.000 2.365 46 A HA 0.451 4.770 4.320 -0.002 0.000 0.318 46 A C -0.003 177.565 177.584 -0.026 0.000 1.091 46 A CA -0.489 51.524 52.037 -0.040 0.000 0.763 46 A CB 1.100 20.078 19.000 -0.036 0.000 1.248 46 A HN 0.128 nan 8.150 nan 0.000 0.442 47 D N 0.782 121.171 120.400 -0.019 0.000 2.178 47 D HA 0.181 4.820 4.640 -0.002 0.000 0.202 47 D C 0.843 177.124 176.300 -0.031 0.000 0.974 47 D CA 2.031 56.020 54.000 -0.019 0.000 0.841 47 D CB 0.427 41.220 40.800 -0.012 0.000 0.953 47 D HN 0.890 nan 8.370 nan 0.000 0.478 48 E N -0.349 119.830 120.200 -0.035 0.000 2.366 48 E HA 0.562 4.911 4.350 -0.002 0.000 0.278 48 E C -1.381 175.189 176.600 -0.050 0.000 0.923 48 E CA -0.747 55.623 56.400 -0.051 0.000 0.761 48 E CB 2.321 31.993 29.700 -0.047 0.000 1.231 48 E HN -0.092 nan 8.360 nan 0.000 0.443 49 V N 1.451 121.316 119.914 -0.082 0.000 2.525 49 V HA 0.572 4.691 4.120 -0.002 0.000 0.299 49 V C -0.550 175.486 176.094 -0.097 0.000 1.034 49 V CA -0.856 61.410 62.300 -0.056 0.000 0.863 49 V CB 1.616 33.411 31.823 -0.046 0.000 0.999 49 V HN 0.769 nan 8.190 nan 0.000 0.423 50 V N 5.275 125.189 119.914 0.001 0.000 2.347 50 V HA 0.461 4.580 4.120 -0.002 0.000 0.280 50 V C -0.423 175.789 176.094 0.196 0.000 1.021 50 V CA -0.519 61.787 62.300 0.011 0.000 0.847 50 V CB 1.214 33.023 31.823 -0.024 0.000 0.990 50 V HN 0.599 nan 8.190 nan 0.000 0.444 51 F N 4.560 124.469 119.950 -0.068 0.000 2.444 51 F HA 0.461 4.987 4.527 -0.002 0.000 0.360 51 F C 0.277 176.015 175.800 -0.103 0.000 1.106 51 F CA -0.763 57.196 58.000 -0.070 0.000 1.170 51 F CB 1.225 40.194 39.000 -0.051 0.000 1.113 51 F HN 0.163 nan 8.300 nan 0.000 0.521 52 V N 4.821 124.742 119.914 0.012 0.000 2.487 52 V HA 0.444 4.563 4.120 -0.002 0.000 0.298 52 V C -0.171 175.836 176.094 -0.144 0.000 1.028 52 V CA -0.520 61.702 62.300 -0.129 0.000 0.860 52 V CB 1.937 33.592 31.823 -0.280 0.000 0.991 52 V HN 0.695 nan 8.190 nan 0.000 0.427 53 D N 1.130 121.451 120.400 -0.132 0.000 3.766 53 D HA 0.077 4.716 4.640 -0.002 0.000 0.154 53 D C 1.075 177.335 176.300 -0.066 0.000 1.496 53 D CA 1.028 54.975 54.000 -0.088 0.000 1.389 53 D CB 0.969 41.732 40.800 -0.061 0.000 1.737 53 D HN 0.496 nan 8.370 nan 0.000 0.404 54 D N -0.207 120.197 120.400 0.008 0.000 5.580 54 D HA -0.280 4.359 4.640 -0.002 0.000 0.177 54 D C 0.965 177.265 176.300 0.001 0.000 2.014 54 D CA 1.959 55.962 54.000 0.005 0.000 0.689 54 D CB -0.932 39.872 40.800 0.006 0.000 0.551 54 D HN 0.408 nan 8.370 nan 0.000 0.878 55 K N -0.285 120.113 120.400 -0.003 0.000 2.399 55 K HA 0.224 4.543 4.320 -0.002 0.000 0.204 55 K C 1.874 178.470 176.600 -0.007 0.000 1.023 55 K CA 0.328 56.611 56.287 -0.007 0.000 1.127 55 K CB 0.428 32.919 32.500 -0.014 0.000 0.856 55 K HN 0.452 nan 8.250 nan 0.000 0.514 56 E N 1.953 122.150 120.200 -0.004 0.000 2.058 56 E HA -0.281 4.068 4.350 -0.002 0.000 0.194 56 E C 1.057 177.660 176.600 0.004 0.000 0.997 56 E CA 1.858 58.256 56.400 -0.003 0.000 0.801 56 E CB 0.085 29.783 29.700 -0.004 0.000 0.746 56 E HN 0.195 nan 8.360 nan 0.000 0.450 57 D N 0.317 120.719 120.400 0.003 0.000 2.116 57 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 57 D C 1.409 177.715 176.300 0.010 0.000 0.998 57 D CA 2.006 56.010 54.000 0.006 0.000 0.836 57 D CB -0.138 40.665 40.800 0.005 0.000 0.951 57 D HN 0.317 nan 8.370 nan 0.000 0.449 58 D N -1.111 119.293 120.400 0.007 0.000 2.092 58 D HA -0.137 4.502 4.640 -0.002 0.000 0.193 58 D C 2.024 178.340 176.300 0.026 0.000 0.994 58 D CA 1.660 55.665 54.000 0.009 0.000 0.828 58 D CB -0.680 40.118 40.800 -0.004 0.000 0.963 58 D HN 0.170 nan 8.370 nan 0.000 0.450 59 T N 0.291 114.861 114.554 0.028 0.000 2.720 59 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 59 T C 2.183 176.947 174.700 0.106 0.000 1.037 59 T CA 0.913 63.057 62.100 0.072 0.000 1.144 59 T CB -0.486 68.411 68.868 0.048 0.000 0.864 59 T HN -0.015 nan 8.240 nan 0.000 0.444 60 V N 1.344 121.288 119.914 0.049 0.000 2.407 60 V HA -0.110 4.009 4.120 -0.002 0.000 0.248 60 V C 2.833 178.939 176.094 0.021 0.000 1.055 60 V CA 1.974 64.290 62.300 0.026 0.000 1.049 60 V CB -1.265 30.562 31.823 0.008 0.000 0.662 60 V HN 0.614 nan 8.190 nan 0.000 0.455 61 G N -1.446 107.371 108.800 0.027 0.000 2.421 61 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 61 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 61 G C 1.504 176.423 174.900 0.032 0.000 1.143 61 G CA 0.266 45.376 45.100 0.017 0.000 0.784 61 G HN 0.426 nan 8.290 nan 0.000 0.541 62 Q N 0.576 120.432 119.800 0.093 0.000 2.079 62 Q HA 0.025 4.364 4.340 -0.002 0.000 0.200 62 Q C 2.997 179.148 176.000 0.250 0.000 0.974 62 Q CA 1.339 57.246 55.803 0.174 0.000 0.840 62 Q CB -0.647 28.208 28.738 0.196 0.000 0.898 62 Q HN 0.426 nan 8.270 nan 0.000 0.430 63 A N 1.212 124.150 122.820 0.197 0.000 1.883 63 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 63 A C 2.345 179.830 177.584 -0.166 0.000 1.186 63 A CA 2.144 54.108 52.037 -0.122 0.000 0.624 63 A CB -0.795 18.074 19.000 -0.218 0.000 0.822 63 A HN 0.370 nan 8.150 nan 0.000 0.444 64 A N -0.203 122.517 122.820 -0.167 0.000 1.877 64 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 64 A C 1.886 179.125 177.584 -0.576 0.000 1.186 64 A CA 2.238 54.067 52.037 -0.347 0.000 0.620 64 A CB -0.820 18.021 19.000 -0.265 0.000 0.822 64 A HN 0.501 nan 8.150 nan 0.000 0.443 65 D N -0.972 119.249 120.400 -0.299 0.000 2.158 65 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 65 D C 1.945 178.205 176.300 -0.066 0.000 0.995 65 D CA 1.911 55.807 54.000 -0.173 0.000 0.846 65 D CB -0.220 40.560 40.800 -0.032 0.000 0.941 65 D HN 0.386 nan 8.370 nan 0.000 0.456 66 T N -0.064 114.493 114.554 0.003 0.000 2.777 66 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 66 T C 1.664 176.412 174.700 0.080 0.000 1.040 66 T CA 0.933 63.119 62.100 0.143 0.000 1.141 66 T CB -0.224 68.748 68.868 0.173 0.000 0.868 66 T HN 0.186 nan 8.240 nan 0.000 0.444 67 N N 0.818 119.489 118.700 -0.049 0.000 2.166 67 N HA -0.080 4.659 4.740 -0.002 0.000 0.186 67 N C 1.683 177.280 175.510 0.144 0.000 1.019 67 N CA 1.106 54.159 53.050 0.005 0.000 0.856 67 N CB -0.351 38.112 38.487 -0.041 0.000 0.993 67 N HN 0.644 nan 8.380 nan 0.000 0.426 68 H N -0.466 118.642 119.070 0.064 0.000 2.326 68 H HA -0.013 4.542 4.556 -0.002 0.000 0.301 68 H C 2.059 177.452 175.328 0.108 0.000 1.081 68 H CA 0.846 56.939 56.048 0.075 0.000 1.334 68 H CB -0.140 29.655 29.762 0.055 0.000 1.385 68 H HN 0.255 nan 8.280 nan 0.000 0.504 69 G N 1.256 110.206 108.800 0.250 0.000 2.498 69 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.219 69 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.219 69 G C 1.496 176.544 174.900 0.248 0.000 1.119 69 G CA 1.014 46.260 45.100 0.244 0.000 0.766 69 G HN 0.591 nan 8.290 nan 0.000 0.552 70 I N -2.922 117.769 120.570 0.202 0.000 4.082 70 I HA 0.555 4.724 4.170 -0.002 0.000 0.337 70 I C 2.112 178.313 176.117 0.140 0.000 1.352 70 I CA 0.353 61.737 61.300 0.140 0.000 1.097 70 I CB 0.388 38.429 38.000 0.069 0.000 1.048 70 I HN 0.003 nan 8.210 nan 0.000 0.393 71 A N 1.269 124.198 122.820 0.182 0.000 2.024 71 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 71 A C 1.679 179.336 177.584 0.121 0.000 1.164 71 A CA 1.647 53.769 52.037 0.143 0.000 0.643 71 A CB -0.824 18.263 19.000 0.146 0.000 0.806 71 A HN 0.637 nan 8.150 nan 0.000 0.451 72 Y N -1.076 119.240 120.300 0.027 0.000 2.449 72 Y HA 0.146 4.695 4.550 -0.002 0.000 0.254 72 Y C 1.304 177.212 175.900 0.013 0.000 1.140 72 Y CA 0.167 58.278 58.100 0.017 0.000 1.272 72 Y CB 0.492 38.962 38.460 0.016 0.000 1.114 72 Y HN 0.300 nan 8.280 nan 0.000 0.525 73 D N -1.864 118.635 120.400 0.164 0.000 2.473 73 D HA 0.137 4.776 4.640 -0.002 0.000 0.230 73 D C 0.253 176.582 176.300 0.048 0.000 1.097 73 D CA 0.454 54.508 54.000 0.090 0.000 0.861 73 D CB 0.837 41.677 40.800 0.066 0.000 1.114 73 D HN 0.008 nan 8.370 nan 0.000 0.500 74 S N -0.391 115.333 115.700 0.041 0.000 2.588 74 S HA 0.324 4.793 4.470 -0.002 0.000 0.275 74 S C -0.133 174.472 174.600 0.009 0.000 1.130 74 S CA -0.563 57.647 58.200 0.017 0.000 0.855 74 S CB 1.288 64.487 63.200 -0.001 0.000 1.116 74 S HN -0.186 nan 8.310 nan 0.000 0.472 75 N N 1.143 119.844 118.700 0.001 0.000 2.280 75 N HA 0.122 4.861 4.740 -0.002 0.000 0.192 75 N C -0.237 175.264 175.510 -0.015 0.000 1.109 75 N CA 0.214 53.260 53.050 -0.006 0.000 0.855 75 N CB 0.333 38.818 38.487 -0.004 0.000 0.974 75 N HN 0.520 nan 8.380 nan 0.000 0.482 76 T N 2.184 116.726 114.554 -0.020 0.000 2.934 76 T HA 0.075 4.424 4.350 -0.002 0.000 0.306 76 T C 0.643 175.313 174.700 -0.050 0.000 1.042 76 T CA 0.192 62.271 62.100 -0.035 0.000 1.145 76 T CB 0.784 69.626 68.868 -0.042 0.000 0.982 76 T HN -0.082 nan 8.240 nan 0.000 0.544 77 R N 2.733 123.196 120.500 -0.062 0.000 2.229 77 R HA 0.459 4.798 4.340 -0.002 0.000 0.328 77 R C -0.850 175.372 176.300 -0.130 0.000 1.009 77 R CA -0.440 55.612 56.100 -0.079 0.000 0.864 77 R CB 1.130 31.392 30.300 -0.064 0.000 1.085 77 R HN 0.365 nan 8.270 nan 0.000 0.453 78 V N 4.768 124.573 119.914 -0.182 0.000 2.513 78 V HA 0.595 4.714 4.120 -0.002 0.000 0.299 78 V C 0.161 176.062 176.094 -0.322 0.000 1.035 78 V CA -0.871 61.231 62.300 -0.329 0.000 0.889 78 V CB 1.812 33.351 31.823 -0.474 0.000 0.988 78 V HN 0.778 nan 8.190 nan 0.000 0.440 79 R N 2.605 122.902 120.500 -0.338 0.000 2.707 79 R HA 0.558 4.897 4.340 -0.002 0.000 0.272 79 R C -1.049 175.153 176.300 -0.163 0.000 1.011 79 R CA -0.861 55.108 56.100 -0.219 0.000 0.893 79 R CB 1.744 31.965 30.300 -0.131 0.000 1.233 79 R HN 0.537 nan 8.270 nan 0.000 0.464 80 Q N 1.059 120.809 119.800 -0.082 0.000 2.394 80 Q HA 0.499 4.838 4.340 -0.002 0.000 0.248 80 Q C -0.707 175.274 176.000 -0.032 0.000 0.992 80 Q CA 0.599 56.400 55.803 -0.004 0.000 0.888 80 Q CB 1.576 30.317 28.738 0.005 0.000 1.257 80 Q HN 0.886 nan 8.270 nan 0.000 0.462 85 Y N 0.398 120.679 120.300 -0.032 0.000 2.315 85 Y HA -0.135 4.414 4.550 -0.002 0.000 0.288 85 Y C 2.813 178.576 175.900 -0.229 0.000 1.154 85 Y CA 2.173 60.259 58.100 -0.024 0.000 1.229 85 Y CB 0.165 38.689 38.460 0.106 0.000 0.980 85 Y HN 0.604 nan 8.280 nan 0.000 0.540 86 E N -0.213 119.819 120.200 -0.279 0.000 2.150 86 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 86 E C 1.228 177.599 176.600 -0.381 0.000 0.985 86 E CA 1.419 57.367 56.400 -0.755 0.000 0.814 86 E CB -0.344 29.108 29.700 -0.413 0.000 0.752 86 E HN 0.508 nan 8.360 nan 0.000 0.466 87 D N 0.444 120.721 120.400 -0.205 0.000 2.363 87 D HA -0.061 4.578 4.640 -0.002 0.000 0.220 87 D C 1.073 177.310 176.300 -0.105 0.000 0.994 87 D CA 1.363 55.283 54.000 -0.132 0.000 0.890 87 D CB -0.025 40.714 40.800 -0.102 0.000 0.906 87 D HN 0.341 nan 8.370 nan 0.000 0.530 88 T N -1.744 112.749 114.554 -0.101 0.000 3.169 88 T HA 0.338 4.687 4.350 -0.002 0.000 0.250 88 T C 0.841 175.508 174.700 -0.056 0.000 1.111 88 T CA -0.479 61.582 62.100 -0.065 0.000 1.010 88 T CB 0.135 68.979 68.868 -0.040 0.000 0.984 88 T HN 0.026 nan 8.240 nan 0.000 0.537 89 A N 0.493 123.280 122.820 -0.055 0.000 2.511 89 A HA 0.548 4.867 4.320 -0.002 0.000 0.242 89 A C 1.693 179.270 177.584 -0.011 0.000 1.069 89 A CA 0.182 52.209 52.037 -0.016 0.000 0.763 89 A CB -0.972 18.020 19.000 -0.014 0.000 1.001 89 A HN 1.459 nan 8.150 nan 0.000 0.498 90 G N 1.671 110.476 108.800 0.008 0.000 2.159 90 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.256 90 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.256 90 G C 0.536 175.445 174.900 0.015 0.000 0.977 90 G CA 0.434 45.544 45.100 0.016 0.000 0.652 90 G HN 1.152 nan 8.290 nan 0.000 0.531 91 S N 0.176 115.875 115.700 -0.002 0.000 2.560 91 S HA 0.351 4.820 4.470 -0.002 0.000 0.284 91 S C 1.075 175.709 174.600 0.058 0.000 1.327 91 S CA 0.596 58.800 58.200 0.006 0.000 1.055 91 S CB 0.895 64.074 63.200 -0.035 0.000 0.868 91 S HN 0.386 nan 8.310 nan 0.000 0.506 92 D N 0.623 121.060 120.400 0.061 0.000 2.277 92 D HA 0.149 4.788 4.640 -0.002 0.000 0.209 92 D C -0.316 176.054 176.300 0.116 0.000 0.970 92 D CA 0.510 54.561 54.000 0.084 0.000 0.874 92 D CB 0.356 41.185 40.800 0.049 0.000 0.982 92 D HN 0.239 nan 8.370 nan 0.000 0.504 93 V N 0.915 120.888 119.914 0.098 0.000 2.808 93 V HA 0.418 4.537 4.120 -0.002 0.000 0.308 93 V C -0.865 175.294 176.094 0.107 0.000 1.099 93 V CA -0.951 61.419 62.300 0.116 0.000 0.920 93 V CB 2.676 34.538 31.823 0.065 0.000 1.014 93 V HN -0.239 nan 8.190 nan 0.000 0.425 94 V N 4.478 124.488 119.914 0.160 0.000 2.444 94 V HA 0.508 4.627 4.120 -0.002 0.000 0.294 94 V C -0.335 175.823 176.094 0.108 0.000 1.022 94 V CA -0.708 61.657 62.300 0.108 0.000 0.850 94 V CB 1.970 33.842 31.823 0.083 0.000 0.992 94 V HN 0.601 nan 8.190 nan 0.000 0.426 95 V N 6.314 126.262 119.914 0.057 0.000 2.383 95 V HA 0.475 4.594 4.120 -0.002 0.000 0.275 95 V C -0.077 176.030 176.094 0.022 0.000 1.036 95 V CA -0.270 62.045 62.300 0.026 0.000 0.889 95 V CB 1.453 33.265 31.823 -0.018 0.000 0.985 95 V HN 0.691 nan 8.190 nan 0.000 0.459 96 I N 4.864 125.456 120.570 0.036 0.000 2.354 96 I HA 0.315 4.484 4.170 -0.002 0.000 0.286 96 I C 1.027 177.153 176.117 0.015 0.000 1.007 96 I CA -0.100 61.225 61.300 0.042 0.000 1.167 96 I CB 1.732 39.782 38.000 0.084 0.000 1.320 96 I HN 0.760 nan 8.210 nan 0.000 0.458 97 T N 1.628 116.175 114.554 -0.010 0.000 3.003 97 T HA 0.368 4.717 4.350 -0.002 0.000 0.261 97 T C 0.831 175.525 174.700 -0.009 0.000 1.003 97 T CA -0.072 62.013 62.100 -0.025 0.000 0.917 97 T CB 0.335 69.162 68.868 -0.069 0.000 1.084 97 T HN 0.502 nan 8.240 nan 0.000 0.522 98 A N 0.620 123.443 122.820 0.006 0.000 2.409 98 A HA 0.658 4.977 4.320 -0.002 0.000 0.246 98 A C 1.013 178.613 177.584 0.028 0.000 1.099 98 A CA 0.382 52.428 52.037 0.016 0.000 0.789 98 A CB -0.820 18.203 19.000 0.039 0.000 1.053 98 A HN 1.724 nan 8.150 nan 0.000 0.503 99 G N -1.165 107.650 108.800 0.025 0.000 2.348 99 G HA2 0.421 4.380 3.960 -0.002 0.000 0.606 99 G HA3 0.421 4.380 3.960 -0.002 0.000 0.606 99 G C -0.217 174.693 174.900 0.016 0.000 1.466 99 G CA -0.445 44.671 45.100 0.027 0.000 0.950 99 G HN 1.831 nan 8.290 nan 0.000 0.657 108 T N -0.108 114.436 114.554 -0.016 0.000 2.899 108 T HA 0.364 4.713 4.350 -0.002 0.000 0.284 108 T C 0.880 175.570 174.700 -0.017 0.000 1.004 108 T CA -0.423 61.667 62.100 -0.017 0.000 1.043 108 T CB 1.602 70.459 68.868 -0.019 0.000 1.013 108 T HN 0.788 nan 8.240 nan 0.000 0.518 109 R N 0.632 121.122 120.500 -0.017 0.000 2.073 109 R HA -0.011 4.328 4.340 -0.002 0.000 0.234 109 R C 2.220 178.512 176.300 -0.013 0.000 1.134 109 R CA 1.525 57.616 56.100 -0.014 0.000 0.952 109 R CB -0.498 29.792 30.300 -0.016 0.000 0.850 109 R HN 0.836 nan 8.270 nan 0.000 0.433 110 I N 0.328 120.887 120.570 -0.018 0.000 2.361 110 I HA -0.236 3.933 4.170 -0.002 0.000 0.251 110 I C 1.690 177.788 176.117 -0.032 0.000 1.133 110 I CA 1.381 62.667 61.300 -0.023 0.000 1.413 110 I CB -0.330 37.654 38.000 -0.027 0.000 1.073 110 I HN 0.281 nan 8.210 nan 0.000 0.424 111 D N 0.798 121.181 120.400 -0.028 0.000 2.137 111 D HA -0.157 4.482 4.640 -0.002 0.000 0.202 111 D C 2.024 178.308 176.300 -0.027 0.000 0.970 111 D CA 0.636 54.618 54.000 -0.030 0.000 0.837 111 D CB 0.151 40.937 40.800 -0.024 0.000 0.981 111 D HN 0.107 nan 8.370 nan 0.000 0.475 112 L N 0.339 121.550 121.223 -0.019 0.000 2.083 112 L HA 0.011 4.350 4.340 -0.002 0.000 0.209 112 L C 1.983 178.846 176.870 -0.013 0.000 1.083 112 L CA 1.849 56.682 54.840 -0.012 0.000 0.752 112 L CB -0.734 41.322 42.059 -0.005 0.000 0.899 112 L HN 0.054 nan 8.230 nan 0.000 0.433 113 A N -0.691 122.120 122.820 -0.016 0.000 1.930 113 A HA 0.012 4.331 4.320 -0.002 0.000 0.217 113 A C 2.322 179.869 177.584 -0.061 0.000 1.175 113 A CA 1.259 53.284 52.037 -0.019 0.000 0.627 113 A CB -1.438 17.557 19.000 -0.008 0.000 0.815 113 A HN 0.503 nan 8.150 nan 0.000 0.443 114 G N -0.432 108.325 108.800 -0.072 0.000 2.422 114 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.218 114 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.218 114 G C 1.182 176.036 174.900 -0.077 0.000 1.140 114 G CA 1.119 46.160 45.100 -0.098 0.000 0.775 114 G HN 0.449 nan 8.290 nan 0.000 0.545 115 D N 0.833 121.205 120.400 -0.047 0.000 2.097 115 D HA -0.072 4.567 4.640 -0.002 0.000 0.197 115 D C 2.151 178.438 176.300 -0.021 0.000 0.984 115 D CA 0.683 54.665 54.000 -0.030 0.000 0.826 115 D CB -0.121 40.668 40.800 -0.018 0.000 0.973 115 D HN 0.151 nan 8.370 nan 0.000 0.460 116 N N 0.823 119.515 118.700 -0.014 0.000 2.409 116 N HA -0.017 4.722 4.740 -0.002 0.000 0.179 116 N C 1.737 177.254 175.510 0.013 0.000 1.032 116 N CA 0.496 53.551 53.050 0.008 0.000 0.898 116 N CB 0.039 38.540 38.487 0.023 0.000 0.971 116 N HN 0.063 nan 8.380 nan 0.000 0.441 117 A N 2.523 125.314 122.820 -0.048 0.000 1.892 117 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 117 A C -0.103 177.508 177.584 0.044 0.000 1.188 117 A CA 1.527 53.498 52.037 -0.109 0.000 0.631 117 A CB -1.455 17.260 19.000 -0.475 0.000 0.822 117 A HN 0.253 nan 8.150 nan 0.000 0.447 118 P HA -0.071 nan 4.420 nan 0.000 0.219 118 P C 1.579 178.918 177.300 0.064 0.000 1.150 118 P CA 0.829 63.965 63.100 0.060 0.000 0.814 118 P CB -0.154 31.558 31.700 0.020 0.000 0.787 119 I N -0.836 119.765 120.570 0.051 0.000 2.286 119 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 119 I C 2.539 178.699 176.117 0.073 0.000 1.115 119 I CA 1.319 62.651 61.300 0.053 0.000 1.392 119 I CB -0.459 37.568 38.000 0.044 0.000 1.065 119 I HN -0.095 nan 8.210 nan 0.000 0.418 120 M N -0.310 119.351 119.600 0.101 0.000 2.156 120 M HA -0.162 4.317 4.480 -0.002 0.000 0.264 120 M C 2.136 178.498 176.300 0.104 0.000 1.067 120 M CA 1.463 56.834 55.300 0.118 0.000 1.131 120 M CB -1.152 31.544 32.600 0.160 0.000 1.368 120 M HN 0.230 nan 8.290 nan 0.000 0.416 121 E N 0.967 121.243 120.200 0.127 0.000 2.085 121 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 121 E C 1.808 178.421 176.600 0.021 0.000 0.994 121 E CA 2.002 58.444 56.400 0.070 0.000 0.801 121 E CB -0.005 29.756 29.700 0.102 0.000 0.743 121 E HN 0.618 nan 8.360 nan 0.000 0.453 122 D N 0.747 121.160 120.400 0.022 0.000 2.087 122 D HA -0.187 4.452 4.640 -0.002 0.000 0.192 122 D C 1.927 178.187 176.300 -0.066 0.000 0.993 122 D CA 1.924 55.911 54.000 -0.022 0.000 0.828 122 D CB -0.848 39.950 40.800 -0.003 0.000 0.968 122 D HN 0.202 nan 8.370 nan 0.000 0.448 123 I N 0.209 120.770 120.570 -0.014 0.000 2.113 123 I HA -0.339 3.830 4.170 -0.002 0.000 0.242 123 I C 2.958 179.048 176.117 -0.046 0.000 1.064 123 I CA 2.154 63.449 61.300 -0.009 0.000 1.320 123 I CB -0.387 37.683 38.000 0.116 0.000 1.028 123 I HN 0.345 nan 8.210 nan 0.000 0.406 124 Q N 0.178 119.993 119.800 0.024 0.000 2.181 124 Q HA -0.242 4.097 4.340 -0.002 0.000 0.205 124 Q C 2.298 178.299 176.000 0.002 0.000 0.980 124 Q CA 2.050 57.890 55.803 0.061 0.000 0.862 124 Q CB -0.047 28.736 28.738 0.075 0.000 0.905 124 Q HN 0.429 nan 8.270 nan 0.000 0.429 125 S N -0.670 114.994 115.700 -0.060 0.000 2.368 125 S HA -0.111 4.358 4.470 -0.002 0.000 0.224 125 S C 1.972 176.475 174.600 -0.161 0.000 1.029 125 S CA 1.465 59.612 58.200 -0.089 0.000 0.988 125 S CB -0.189 62.958 63.200 -0.088 0.000 0.838 125 S HN 0.493 nan 8.310 nan 0.000 0.462 126 S N 1.612 117.139 115.700 -0.290 0.000 2.382 126 S HA 0.027 4.496 4.470 -0.002 0.000 0.228 126 S C 1.774 176.205 174.600 -0.280 0.000 1.027 126 S CA 1.222 59.146 58.200 -0.460 0.000 0.991 126 S CB -0.463 62.047 63.200 -1.150 0.000 0.823 126 S HN 0.449 nan 8.310 nan 0.000 0.469 127 L N 1.297 122.415 121.223 -0.175 0.000 2.017 127 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 127 L C 2.114 178.957 176.870 -0.044 0.000 1.073 127 L CA 1.206 56.025 54.840 -0.034 0.000 0.745 127 L CB -0.792 41.226 42.059 -0.069 0.000 0.894 127 L HN 0.166 nan 8.230 nan 0.000 0.432 128 D N 0.210 120.612 120.400 0.005 0.000 2.228 128 D HA -0.232 4.407 4.640 -0.002 0.000 0.203 128 D C 1.947 178.221 176.300 -0.044 0.000 0.988 128 D CA 1.418 55.446 54.000 0.046 0.000 0.864 128 D CB -0.068 40.754 40.800 0.036 0.000 0.928 128 D HN 0.588 nan 8.370 nan 0.000 0.469 129 E N -0.807 119.293 120.200 -0.168 0.000 2.481 129 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 129 E C 0.751 177.115 176.600 -0.395 0.000 1.047 129 E CA 0.801 57.022 56.400 -0.298 0.000 0.867 129 E CB -0.022 29.426 29.700 -0.420 0.000 0.858 129 E HN 0.392 nan 8.360 nan 0.000 0.513 130 H N -0.593 118.472 119.070 -0.009 0.000 3.058 130 H HA 0.359 4.914 4.556 -0.002 0.000 0.266 130 H C -0.025 175.294 175.328 -0.015 0.000 1.135 130 H CA -0.300 55.745 56.048 -0.006 0.000 1.174 130 H CB 0.567 30.330 29.762 0.002 0.000 1.581 130 H HN 0.092 nan 8.280 nan 0.000 0.553 131 N N 1.042 119.786 118.700 0.073 0.000 3.167 131 N HA 0.074 4.813 4.740 -0.002 0.000 0.323 131 N C -0.852 174.746 175.510 0.148 0.000 1.478 131 N CA -0.507 52.586 53.050 0.072 0.000 0.753 131 N CB 1.512 39.941 38.487 -0.097 0.000 1.721 131 N HN 0.134 nan 8.380 nan 0.000 0.618 132 D N -0.310 120.192 120.400 0.169 0.000 2.317 132 D HA 0.335 4.974 4.640 -0.002 0.000 0.252 132 D C -0.806 175.610 176.300 0.192 0.000 1.174 132 D CA -0.024 54.052 54.000 0.127 0.000 0.866 132 D CB 0.096 40.917 40.800 0.035 0.000 1.127 132 D HN 0.389 nan 8.370 nan 0.000 0.467 133 Y N 0.044 120.359 120.300 0.025 0.000 2.638 133 Y HA 0.638 5.187 4.550 -0.002 0.000 0.339 133 Y C -1.056 174.860 175.900 0.026 0.000 1.084 133 Y CA -1.980 56.136 58.100 0.027 0.000 1.068 133 Y CB 0.851 39.333 38.460 0.036 0.000 1.294 133 Y HN 0.268 nan 8.280 nan 0.000 0.480 134 I N 2.544 123.169 120.570 0.092 0.000 2.392 134 I HA 0.534 4.703 4.170 -0.002 0.000 0.295 134 I C -0.344 175.844 176.117 0.118 0.000 0.985 134 I CA -0.622 60.682 61.300 0.007 0.000 1.221 134 I CB 1.851 39.870 38.000 0.031 0.000 1.366 134 I HN 0.784 nan 8.210 nan 0.000 0.467 135 S N 6.650 122.379 115.700 0.049 0.000 2.526 135 S HA 0.759 5.228 4.470 -0.002 0.000 0.293 135 S C -1.052 173.595 174.600 0.077 0.000 1.092 135 S CA -0.776 57.501 58.200 0.129 0.000 0.980 135 S CB 2.152 65.453 63.200 0.168 0.000 1.048 135 S HN 0.444 nan 8.310 nan 0.000 0.483 136 L N 2.428 123.701 121.223 0.085 0.000 2.372 136 L HA 0.653 4.992 4.340 -0.002 0.000 0.274 136 L C -0.692 176.220 176.870 0.071 0.000 0.988 136 L CA 0.186 55.071 54.840 0.074 0.000 0.833 136 L CB 1.792 43.888 42.059 0.061 0.000 1.236 136 L HN 0.944 nan 8.230 nan 0.000 0.410 137 T N 2.214 116.821 114.554 0.089 0.000 2.823 137 T HA 0.468 4.817 4.350 -0.002 0.000 0.279 137 T C 0.847 175.614 174.700 0.112 0.000 0.998 137 T CA 0.154 62.306 62.100 0.086 0.000 0.994 137 T CB 1.491 70.414 68.868 0.092 0.000 0.960 137 T HN 0.722 nan 8.240 nan 0.000 0.448 138 T N -1.561 113.039 114.554 0.077 0.000 3.003 138 T HA 0.166 4.515 4.350 -0.002 0.000 0.261 138 T C 0.748 175.509 174.700 0.102 0.000 1.003 138 T CA -0.363 61.803 62.100 0.110 0.000 0.917 138 T CB 0.118 68.988 68.868 0.004 0.000 1.084 138 T HN 0.379 nan 8.240 nan 0.000 0.522 139 S N 3.585 119.333 115.700 0.079 0.000 2.544 139 S HA 0.191 4.660 4.470 -0.002 0.000 0.290 139 S C 0.076 174.734 174.600 0.095 0.000 1.276 139 S CA -0.365 57.881 58.200 0.075 0.000 1.075 139 S CB 0.024 63.265 63.200 0.069 0.000 0.849 139 S HN 0.466 nan 8.310 nan 0.000 0.494 140 N N 3.334 122.089 118.700 0.092 0.000 2.487 140 N HA 0.340 5.079 4.740 -0.002 0.000 0.292 140 N C -2.911 172.639 175.510 0.067 0.000 1.108 140 N CA -1.758 51.352 53.050 0.100 0.000 0.956 140 N CB 0.846 39.398 38.487 0.110 0.000 1.176 140 N HN 0.229 nan 8.380 nan 0.000 0.484 141 P HA 0.024 nan 4.420 nan 0.000 0.269 141 P C 1.125 178.488 177.300 0.105 0.000 1.252 141 P CA -0.128 63.020 63.100 0.080 0.000 0.780 141 P CB 0.752 32.486 31.700 0.056 0.000 0.829 142 V N 3.701 123.698 119.914 0.137 0.000 2.343 142 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 142 V C 1.529 177.685 176.094 0.103 0.000 1.051 142 V CA 2.111 64.486 62.300 0.124 0.000 1.036 142 V CB -0.569 31.329 31.823 0.126 0.000 0.654 142 V HN 0.487 nan 8.190 nan 0.000 0.451 143 D N -0.228 120.233 120.400 0.102 0.000 2.123 143 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 143 D C 2.076 178.430 176.300 0.091 0.000 0.992 143 D CA 1.856 55.907 54.000 0.085 0.000 0.833 143 D CB -0.071 40.783 40.800 0.091 0.000 0.954 143 D HN 0.446 nan 8.370 nan 0.000 0.455 144 L N -0.012 121.284 121.223 0.121 0.000 2.095 144 L HA -0.102 4.237 4.340 -0.002 0.000 0.204 144 L C 2.386 179.382 176.870 0.209 0.000 1.080 144 L CA 0.154 55.106 54.840 0.187 0.000 0.759 144 L CB -0.197 41.970 42.059 0.180 0.000 0.914 144 L HN 0.008 nan 8.230 nan 0.000 0.439 145 L N 0.431 121.748 121.223 0.157 0.000 1.994 145 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 145 L C 2.288 179.263 176.870 0.174 0.000 1.071 145 L CA 1.821 56.760 54.840 0.166 0.000 0.745 145 L CB -1.127 41.005 42.059 0.122 0.000 0.892 145 L HN 0.315 nan 8.230 nan 0.000 0.431 146 N N -0.450 118.325 118.700 0.125 0.000 2.289 146 N HA -0.235 4.504 4.740 -0.002 0.000 0.184 146 N C 2.042 177.608 175.510 0.093 0.000 1.016 146 N CA 1.141 54.250 53.050 0.098 0.000 0.872 146 N CB -0.036 38.489 38.487 0.064 0.000 0.973 146 N HN 0.258 nan 8.380 nan 0.000 0.433 147 R N -1.255 119.291 120.500 0.076 0.000 2.073 147 R HA -0.129 4.210 4.340 -0.002 0.000 0.229 147 R C 2.068 178.407 176.300 0.066 0.000 1.120 147 R CA 1.192 57.293 56.100 0.003 0.000 0.967 147 R CB -0.466 29.708 30.300 -0.209 0.000 0.862 147 R HN 0.351 nan 8.270 nan 0.000 0.436 148 H N 0.679 119.820 119.070 0.118 0.000 2.319 148 H HA -0.121 4.434 4.556 -0.002 0.000 0.297 148 H C 1.845 177.237 175.328 0.106 0.000 1.097 148 H CA 2.267 58.448 56.048 0.223 0.000 1.285 148 H CB -0.287 29.631 29.762 0.260 0.000 1.368 148 H HN 0.168 nan 8.280 nan 0.000 0.495 149 L N -0.959 120.312 121.223 0.080 0.000 1.990 149 L HA -0.274 4.065 4.340 -0.002 0.000 0.213 149 L C 2.338 179.176 176.870 -0.054 0.000 1.072 149 L CA 1.868 56.709 54.840 0.001 0.000 0.755 149 L CB -0.757 41.343 42.059 0.069 0.000 0.889 149 L HN 0.346 nan 8.230 nan 0.000 0.432 150 Y N 1.035 121.285 120.300 -0.082 0.000 2.070 150 Y HA -0.291 4.258 4.550 -0.001 0.000 0.280 150 Y C 2.640 178.473 175.900 -0.112 0.000 1.148 150 Y CA 1.805 59.843 58.100 -0.102 0.000 1.125 150 Y CB -0.299 38.094 38.460 -0.112 0.000 0.975 150 Y HN 0.131 nan 8.280 nan 0.000 0.492 151 E N 0.608 120.566 120.200 -0.405 0.000 2.049 151 E HA -0.263 4.086 4.350 -0.002 0.000 0.198 151 E C 2.442 178.821 176.600 -0.368 0.000 1.007 151 E CA 1.542 57.696 56.400 -0.410 0.000 0.809 151 E CB -1.098 28.552 29.700 -0.083 0.000 0.749 151 E HN 0.586 nan 8.360 nan 0.000 0.450 152 A N 1.555 124.166 122.820 -0.348 0.000 1.969 152 A HA 0.037 4.356 4.320 -0.002 0.000 0.218 152 A C 1.622 179.071 177.584 -0.225 0.000 1.169 152 A CA 1.435 53.291 52.037 -0.303 0.000 0.635 152 A CB -0.731 18.019 19.000 -0.418 0.000 0.810 152 A HN 0.247 nan 8.150 nan 0.000 0.445 153 G N -1.676 106.985 108.800 -0.233 0.000 2.543 153 G HA2 0.383 4.342 3.960 -0.002 0.000 0.290 153 G HA3 0.383 4.342 3.960 -0.002 0.000 0.290 153 G C -0.128 174.661 174.900 -0.184 0.000 1.310 153 G CA 0.071 45.070 45.100 -0.168 0.000 1.025 153 G HN 0.153 nan 8.290 nan 0.000 0.502 154 D N -0.790 119.536 120.400 -0.123 0.000 2.379 154 D HA 0.071 4.710 4.640 -0.002 0.000 0.208 154 D C 1.015 177.263 176.300 -0.087 0.000 1.065 154 D CA 0.147 54.086 54.000 -0.102 0.000 0.848 154 D CB 0.698 41.461 40.800 -0.061 0.000 0.949 154 D HN 0.248 nan 8.370 nan 0.000 0.509 155 R N 1.041 121.484 120.500 -0.094 0.000 2.577 155 R HA 0.290 4.629 4.340 -0.002 0.000 0.269 155 R C 0.782 177.098 176.300 0.026 0.000 1.084 155 R CA -0.335 55.724 56.100 -0.068 0.000 1.163 155 R CB 0.808 31.016 30.300 -0.152 0.000 1.100 155 R HN -0.058 nan 8.270 nan 0.000 0.547 156 S N 0.555 116.271 115.700 0.027 0.000 2.585 156 S HA 0.023 4.492 4.470 -0.002 0.000 0.273 156 S C 1.098 175.745 174.600 0.079 0.000 1.339 156 S CA -0.636 57.609 58.200 0.075 0.000 1.028 156 S CB 1.035 64.241 63.200 0.010 0.000 0.906 156 S HN 0.790 nan 8.310 nan 0.000 0.528 157 R N 0.962 121.469 120.500 0.013 0.000 2.241 157 R HA -0.080 4.259 4.340 -0.002 0.000 0.224 157 R C 1.394 177.595 176.300 -0.165 0.000 1.101 157 R CA 1.364 57.320 56.100 -0.240 0.000 0.995 157 R CB -0.527 29.426 30.300 -0.578 0.000 0.870 157 R HN 0.826 nan 8.270 nan 0.000 0.463 158 E N 1.489 121.628 120.200 -0.102 0.000 2.476 158 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 158 E C 0.802 177.361 176.600 -0.068 0.000 1.064 158 E CA 0.464 56.812 56.400 -0.087 0.000 0.866 158 E CB 0.210 29.869 29.700 -0.068 0.000 0.952 158 E HN 0.626 nan 8.360 nan 0.000 0.492 159 Q N 0.111 119.870 119.800 -0.068 0.000 2.317 159 Q HA 0.191 4.530 4.340 -0.002 0.000 0.220 159 Q C -0.102 175.851 176.000 -0.079 0.000 0.873 159 Q CA 0.080 55.835 55.803 -0.079 0.000 0.936 159 Q CB 1.672 30.341 28.738 -0.116 0.000 1.105 159 Q HN 0.050 nan 8.270 nan 0.000 0.520 160 V N 2.635 122.516 119.914 -0.054 0.000 2.277 160 V HA 0.341 4.460 4.120 -0.002 0.000 0.269 160 V C -0.320 175.756 176.094 -0.030 0.000 1.036 160 V CA -0.213 62.073 62.300 -0.023 0.000 0.821 160 V CB 0.462 32.309 31.823 0.040 0.000 1.052 160 V HN 0.152 nan 8.190 nan 0.000 0.462 161 I N 3.399 123.964 120.570 -0.009 0.000 2.377 161 I HA 0.656 4.825 4.170 -0.002 0.000 0.293 161 I C 0.873 177.008 176.117 0.031 0.000 0.987 161 I CA -0.369 60.928 61.300 -0.005 0.000 1.185 161 I CB 1.835 39.836 38.000 0.002 0.000 1.341 161 I HN 0.594 nan 8.210 nan 0.000 0.455 162 G N 5.039 113.849 108.800 0.017 0.000 2.356 162 G HA2 0.494 4.453 3.960 -0.002 0.000 0.322 162 G HA3 0.494 4.453 3.960 -0.002 0.000 0.322 162 G C -1.318 173.612 174.900 0.050 0.000 1.125 162 G CA -0.349 44.779 45.100 0.046 0.000 0.885 162 G HN 0.461 nan 8.290 nan 0.000 0.467 163 F N 2.880 122.789 119.950 -0.068 0.000 2.405 163 F HA 0.610 5.136 4.527 -0.002 0.000 0.355 163 F C 0.776 176.438 175.800 -0.230 0.000 1.121 163 F CA 0.598 58.533 58.000 -0.109 0.000 1.112 163 F CB 1.724 40.678 39.000 -0.077 0.000 1.126 163 F HN 0.609 nan 8.300 nan 0.000 0.481 164 G N 3.181 111.464 108.800 -0.863 0.000 4.105 164 G HA2 0.078 4.037 3.960 -0.002 0.000 0.172 164 G HA3 0.078 4.037 3.960 -0.002 0.000 0.172 164 G C 1.309 175.780 174.900 -0.716 0.000 1.315 164 G CA 0.362 44.873 45.100 -0.982 0.000 0.994 164 G HN 0.908 nan 8.290 nan 0.000 0.441 165 G N 1.162 109.715 108.800 -0.411 0.000 2.574 165 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.220 165 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.220 165 G C 1.771 176.522 174.900 -0.249 0.000 1.173 165 G CA 2.002 46.956 45.100 -0.243 0.000 0.772 165 G HN 0.552 nan 8.290 nan 0.000 0.585 166 R N 0.095 120.369 120.500 -0.377 0.000 2.211 166 R HA -0.026 4.313 4.340 -0.002 0.000 0.240 166 R C 2.213 178.429 176.300 -0.140 0.000 1.144 166 R CA 1.300 57.265 56.100 -0.225 0.000 0.992 166 R CB -0.615 29.556 30.300 -0.214 0.000 0.869 166 R HN 0.426 nan 8.270 nan 0.000 0.462 167 L N -0.227 120.823 121.223 -0.288 0.000 2.145 167 L HA 0.079 4.418 4.340 -0.002 0.000 0.201 167 L C 1.119 178.023 176.870 0.057 0.000 1.075 167 L CA 1.788 56.615 54.840 -0.022 0.000 0.773 167 L CB -0.502 41.571 42.059 0.024 0.000 0.936 167 L HN 0.078 nan 8.230 nan 0.000 0.451 168 D N -0.596 119.822 120.400 0.030 0.000 2.144 168 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 168 D C 2.146 178.502 176.300 0.093 0.000 0.984 168 D CA 1.512 55.553 54.000 0.068 0.000 0.834 168 D CB -0.051 40.766 40.800 0.027 0.000 0.955 168 D HN 0.322 nan 8.370 nan 0.000 0.465 169 S N 0.328 116.081 115.700 0.088 0.000 2.423 169 S HA -0.037 4.432 4.470 -0.002 0.000 0.231 169 S C 2.047 176.781 174.600 0.222 0.000 1.014 169 S CA 0.787 59.104 58.200 0.194 0.000 0.965 169 S CB 0.034 63.324 63.200 0.150 0.000 0.785 169 S HN 0.361 nan 8.310 nan 0.000 0.495 170 A N 2.061 124.984 122.820 0.171 0.000 1.897 170 A HA -0.035 4.284 4.320 -0.002 0.000 0.215 170 A C 2.136 179.848 177.584 0.214 0.000 1.181 170 A CA 0.927 53.069 52.037 0.174 0.000 0.620 170 A CB -0.340 18.754 19.000 0.157 0.000 0.821 170 A HN 0.405 nan 8.150 nan 0.000 0.443 171 R N -1.832 118.799 120.500 0.219 0.000 2.075 171 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 171 R C 1.997 178.489 176.300 0.321 0.000 1.126 171 R CA 1.371 57.626 56.100 0.258 0.000 0.963 171 R CB -0.530 29.889 30.300 0.197 0.000 0.858 171 R HN 0.518 nan 8.270 nan 0.000 0.435 172 F N 2.271 122.270 119.950 0.082 0.000 2.069 172 F HA -0.185 4.341 4.527 -0.000 0.000 0.298 172 F C 2.136 177.968 175.800 0.053 0.000 1.113 172 F CA 1.533 59.548 58.000 0.025 0.000 1.214 172 F CB -0.298 38.678 39.000 -0.040 0.000 0.978 172 F HN -0.185 nan 8.300 nan 0.000 0.474 173 R N -1.556 118.994 120.500 0.085 0.000 2.105 173 R HA -0.242 4.097 4.340 -0.002 0.000 0.239 173 R C 2.209 178.545 176.300 0.060 0.000 1.135 173 R CA 1.795 57.876 56.100 -0.032 0.000 0.967 173 R CB -1.036 29.288 30.300 0.041 0.000 0.861 173 R HN 0.443 nan 8.270 nan 0.000 0.442 174 Y N 1.611 121.944 120.300 0.055 0.000 2.114 174 Y HA -0.236 4.314 4.550 -0.001 0.000 0.284 174 Y C 2.132 178.077 175.900 0.075 0.000 1.143 174 Y CA 1.597 59.737 58.100 0.068 0.000 1.135 174 Y CB -0.490 38.020 38.460 0.084 0.000 0.980 174 Y HN -0.088 nan 8.280 nan 0.000 0.499 175 V N -1.314 118.517 119.914 -0.138 0.000 2.626 175 V HA -0.204 3.915 4.120 -0.002 0.000 0.252 175 V C 2.153 178.184 176.094 -0.106 0.000 1.067 175 V CA 1.863 64.042 62.300 -0.203 0.000 1.081 175 V CB -1.092 30.747 31.823 0.027 0.000 0.686 175 V HN 0.447 nan 8.190 nan 0.000 0.468 176 L N 1.700 122.900 121.223 -0.038 0.000 2.217 176 L HA -0.056 4.283 4.340 -0.002 0.000 0.211 176 L C 2.882 179.868 176.870 0.194 0.000 1.107 176 L CA 1.482 56.387 54.840 0.108 0.000 0.783 176 L CB -0.493 41.551 42.059 -0.026 0.000 0.919 176 L HN 0.590 nan 8.230 nan 0.000 0.442 177 S N -1.214 114.499 115.700 0.022 0.000 2.428 177 S HA -0.090 4.379 4.470 -0.002 0.000 0.230 177 S C 1.693 176.296 174.600 0.005 0.000 1.014 177 S CA 0.470 58.694 58.200 0.040 0.000 0.957 177 S CB -0.150 63.059 63.200 0.017 0.000 0.784 177 S HN 0.375 nan 8.310 nan 0.000 0.499 178 E N 1.429 121.555 120.200 -0.123 0.000 2.046 178 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 178 E C 2.109 178.665 176.600 -0.072 0.000 0.982 178 E CA 1.144 57.464 56.400 -0.133 0.000 0.800 178 E CB -0.397 29.154 29.700 -0.249 0.000 0.756 178 E HN 0.537 nan 8.360 nan 0.000 0.449 179 E N 0.483 120.630 120.200 -0.087 0.000 2.058 179 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 179 E C 1.592 178.022 176.600 -0.283 0.000 0.997 179 E CA 1.182 57.456 56.400 -0.211 0.000 0.801 179 E CB -0.296 29.215 29.700 -0.315 0.000 0.746 179 E HN 0.197 nan 8.360 nan 0.000 0.450 180 F N 0.753 120.703 119.950 -0.001 0.000 2.776 180 F HA 0.150 4.674 4.527 -0.005 0.000 0.300 180 F C 0.123 175.917 175.800 -0.011 0.000 1.116 180 F CA 0.434 58.433 58.000 -0.001 0.000 1.375 180 F CB 0.222 39.224 39.000 0.003 0.000 1.109 180 F HN -0.165 nan 8.300 nan 0.000 0.585 181 D N 1.239 121.715 120.400 0.127 0.000 2.927 181 D HA -0.132 4.507 4.640 -0.002 0.000 0.236 181 D C -0.042 176.311 176.300 0.088 0.000 1.163 181 D CA 0.907 54.952 54.000 0.074 0.000 0.801 181 D CB -0.853 39.974 40.800 0.044 0.000 0.975 181 D HN 0.322 nan 8.370 nan 0.000 0.413 182 A N 0.602 123.477 122.820 0.092 0.000 2.498 182 A HA 0.745 5.064 4.320 -0.002 0.000 0.298 182 A C -2.650 174.960 177.584 0.043 0.000 1.075 182 A CA -1.463 50.610 52.037 0.059 0.000 0.714 182 A CB 1.636 20.664 19.000 0.046 0.000 1.299 182 A HN -0.079 nan 8.150 nan 0.000 0.407 183 P HA 0.086 nan 4.420 nan 0.000 0.263 183 P C 0.991 178.309 177.300 0.030 0.000 1.195 183 P CA 0.005 63.124 63.100 0.032 0.000 0.762 183 P CB 0.858 32.570 31.700 0.020 0.000 0.799 184 V N 3.839 123.784 119.914 0.052 0.000 2.568 184 V HA -0.261 3.858 4.120 -0.002 0.000 0.253 184 V C 1.700 177.813 176.094 0.033 0.000 1.072 184 V CA 1.950 64.284 62.300 0.057 0.000 1.084 184 V CB -0.689 31.201 31.823 0.110 0.000 0.676 184 V HN 0.549 nan 8.190 nan 0.000 0.469 185 Q N -0.521 119.295 119.800 0.026 0.000 2.472 185 Q HA -0.038 4.301 4.340 -0.002 0.000 0.208 185 Q C 1.047 177.047 176.000 0.001 0.000 0.958 185 Q CA 0.799 56.611 55.803 0.015 0.000 0.932 185 Q CB -0.139 28.607 28.738 0.013 0.000 1.007 185 Q HN 0.611 nan 8.270 nan 0.000 0.508 186 N N -0.161 118.534 118.700 -0.009 0.000 2.236 186 N HA 0.073 4.812 4.740 -0.002 0.000 0.196 186 N C -0.630 174.846 175.510 -0.056 0.000 1.114 186 N CA 0.147 53.179 53.050 -0.029 0.000 0.859 186 N CB 1.072 39.542 38.487 -0.029 0.000 0.982 186 N HN -0.089 nan 8.380 nan 0.000 0.493 187 V N 0.425 120.310 119.914 -0.050 0.000 2.398 187 V HA 0.271 4.390 4.120 -0.002 0.000 0.286 187 V C -0.142 175.913 176.094 -0.066 0.000 1.026 187 V CA -0.664 61.584 62.300 -0.087 0.000 0.868 187 V CB 2.035 33.805 31.823 -0.088 0.000 0.982 187 V HN -0.079 nan 8.190 nan 0.000 0.443 188 E N 2.704 122.854 120.200 -0.083 0.000 2.158 188 E HA 0.772 5.121 4.350 -0.002 0.000 0.271 188 E C -0.125 176.431 176.600 -0.074 0.000 0.911 188 E CA -0.082 56.291 56.400 -0.044 0.000 0.767 188 E CB 1.592 31.269 29.700 -0.038 0.000 1.120 188 E HN 1.224 nan 8.360 nan 0.000 0.405 189 G N 1.890 110.676 108.800 -0.023 0.000 2.752 189 G HA2 0.501 4.460 3.960 -0.002 0.000 0.298 189 G HA3 0.501 4.460 3.960 -0.002 0.000 0.298 189 G C -0.761 174.301 174.900 0.270 0.000 1.434 189 G CA -0.401 44.695 45.100 -0.007 0.000 1.004 189 G HN 0.619 nan 8.290 nan 0.000 0.560 190 T N 1.262 116.073 114.554 0.429 0.000 2.906 190 T HA 0.659 5.008 4.350 -0.002 0.000 0.295 190 T C -0.529 174.281 174.700 0.184 0.000 1.061 190 T CA -0.376 61.940 62.100 0.360 0.000 1.000 190 T CB 1.586 70.698 68.868 0.406 0.000 1.103 190 T HN 0.432 nan 8.240 nan 0.000 0.486 191 I N 3.065 123.642 120.570 0.011 0.000 2.436 191 I HA 0.465 4.634 4.170 -0.002 0.000 0.289 191 I C -0.585 175.459 176.117 -0.122 0.000 1.010 191 I CA -0.710 60.483 61.300 -0.178 0.000 1.098 191 I CB 1.407 39.231 38.000 -0.294 0.000 1.266 191 I HN 0.324 nan 8.210 nan 0.000 0.434 192 L N 4.573 125.712 121.223 -0.140 0.000 2.341 192 L HA 0.869 5.208 4.340 -0.002 0.000 0.267 192 L C 0.891 177.663 176.870 -0.163 0.000 1.022 192 L CA -0.517 54.237 54.840 -0.144 0.000 0.844 192 L CB 1.320 43.275 42.059 -0.175 0.000 1.436 192 L HN 0.812 nan 8.230 nan 0.000 0.483 193 G N 0.499 109.213 108.800 -0.144 0.000 2.499 193 G HA2 -0.224 3.736 3.960 -0.002 0.000 0.232 193 G HA3 -0.224 3.736 3.960 -0.002 0.000 0.232 193 G C -0.513 174.307 174.900 -0.133 0.000 1.251 193 G CA -0.036 44.889 45.100 -0.291 0.000 0.917 193 G HN 0.783 nan 8.290 nan 0.000 0.580 194 E N 0.253 120.348 120.200 -0.175 0.000 2.313 194 E HA 0.369 4.718 4.350 -0.002 0.000 0.276 194 E C -0.151 176.439 176.600 -0.017 0.000 1.031 194 E CA -0.484 55.876 56.400 -0.066 0.000 0.857 194 E CB 0.460 30.101 29.700 -0.098 0.000 1.040 194 E HN 0.631 nan 8.360 nan 0.000 0.408 195 H N 3.643 122.673 119.070 -0.066 0.000 3.045 195 H HA 0.354 4.909 4.556 -0.002 0.000 0.254 195 H C -0.106 175.194 175.328 -0.048 0.000 1.747 195 H CA 0.989 56.999 56.048 -0.064 0.000 1.444 195 H CB -0.359 29.375 29.762 -0.046 0.000 1.778 195 H HN 0.666 nan 8.280 nan 0.000 0.544 196 G N 2.691 111.375 108.800 -0.192 0.000 2.512 196 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.181 196 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.181 196 G C 0.071 174.888 174.900 -0.138 0.000 1.173 196 G CA -0.061 44.925 45.100 -0.190 0.000 0.988 196 G HN 0.363 nan 8.290 nan 0.000 0.485 197 D N 0.124 120.459 120.400 -0.108 0.000 2.183 197 D HA 0.234 4.873 4.640 -0.002 0.000 0.203 197 D C 1.981 178.218 176.300 -0.105 0.000 0.969 197 D CA 1.539 55.483 54.000 -0.094 0.000 0.842 197 D CB -0.007 40.749 40.800 -0.074 0.000 0.957 197 D HN 0.631 nan 8.370 nan 0.000 0.484 198 A N 0.994 123.740 122.820 -0.123 0.000 3.197 198 A HA 0.165 4.484 4.320 -0.002 0.000 0.263 198 A C 0.196 177.664 177.584 -0.192 0.000 1.524 198 A CA -0.491 51.451 52.037 -0.159 0.000 1.176 198 A CB -0.784 18.107 19.000 -0.181 0.000 1.096 198 A HN 0.323 nan 8.150 nan 0.000 0.655 199 Q N -0.593 119.109 119.800 -0.163 0.000 2.312 199 Q HA 0.554 4.893 4.340 -0.002 0.000 0.236 199 Q C -1.017 174.867 176.000 -0.194 0.000 0.965 199 Q CA -0.514 55.184 55.803 -0.175 0.000 0.894 199 Q CB 1.297 29.941 28.738 -0.158 0.000 1.225 199 Q HN 0.084 nan 8.270 nan 0.000 0.478 200 V N 2.590 122.379 119.914 -0.209 0.000 2.340 200 V HA 0.317 4.436 4.120 -0.002 0.000 0.277 200 V C -2.406 173.572 176.094 -0.193 0.000 1.017 200 V CA -1.800 60.389 62.300 -0.186 0.000 0.820 200 V CB 1.143 32.842 31.823 -0.208 0.000 1.028 200 V HN 0.744 nan 8.190 nan 0.000 0.436 201 P HA 0.190 nan 4.420 nan 0.000 0.282 201 P C 0.024 177.210 177.300 -0.189 0.000 1.274 201 P CA -0.074 62.733 63.100 -0.488 0.000 0.770 201 P CB 1.086 32.367 31.700 -0.699 0.000 0.867 202 V N 5.258 125.124 119.914 -0.080 0.000 2.008 202 V HA 0.038 4.157 4.120 -0.002 0.000 0.262 202 V C 1.062 177.281 176.094 0.209 0.000 1.580 202 V CA 0.315 62.708 62.300 0.155 0.000 1.515 202 V CB -1.933 30.059 31.823 0.282 0.000 1.474 202 V HN 0.512 nan 8.190 nan 0.000 0.504 203 F N 1.981 122.059 119.950 0.214 0.000 2.236 203 F HA -0.220 4.305 4.527 -0.003 0.000 0.302 203 F C 2.676 178.633 175.800 0.261 0.000 1.073 203 F CA 1.881 59.986 58.000 0.175 0.000 1.336 203 F CB -0.338 38.676 39.000 0.023 0.000 1.040 203 F HN 0.563 nan 8.300 nan 0.000 0.507 204 S N -0.580 115.354 115.700 0.389 0.000 2.447 204 S HA -0.139 4.330 4.470 -0.002 0.000 0.233 204 S C 1.479 176.195 174.600 0.193 0.000 1.006 204 S CA 0.858 59.227 58.200 0.282 0.000 0.957 204 S CB -0.362 62.971 63.200 0.221 0.000 0.773 204 S HN 0.422 nan 8.310 nan 0.000 0.507 205 K N 0.883 121.381 120.400 0.163 0.000 2.414 205 K HA 0.367 4.686 4.320 -0.002 0.000 0.204 205 K C -0.683 175.946 176.600 0.047 0.000 1.026 205 K CA -0.205 56.108 56.287 0.044 0.000 1.108 205 K CB 1.033 33.481 32.500 -0.087 0.000 0.855 205 K HN 0.162 nan 8.250 nan 0.000 0.517 206 V N 2.024 122.021 119.914 0.138 0.000 2.655 206 V HA 0.091 4.210 4.120 -0.002 0.000 0.300 206 V C 0.157 176.262 176.094 0.018 0.000 1.044 206 V CA 0.088 62.435 62.300 0.079 0.000 1.095 206 V CB 0.829 32.767 31.823 0.192 0.000 0.952 206 V HN 0.245 nan 8.190 nan 0.000 0.485 207 R N 3.397 123.853 120.500 -0.074 0.000 2.575 207 R HA 0.736 5.075 4.340 -0.002 0.000 0.293 207 R C -2.068 174.118 176.300 -0.189 0.000 0.983 207 R CA -0.482 55.550 56.100 -0.114 0.000 0.887 207 R CB 2.118 32.366 30.300 -0.085 0.000 1.184 207 R HN 0.495 nan 8.270 nan 0.000 0.445 208 V N 5.126 124.887 119.914 -0.255 0.000 2.524 208 V HA 0.248 4.367 4.120 -0.002 0.000 0.297 208 V C 0.003 175.976 176.094 -0.201 0.000 1.035 208 V CA -0.513 61.603 62.300 -0.306 0.000 0.867 208 V CB 1.616 33.058 31.823 -0.636 0.000 1.004 208 V HN 1.051 nan 8.190 nan 0.000 0.426 209 D N 2.153 122.476 120.400 -0.128 0.000 3.110 209 D HA -0.233 4.406 4.640 -0.002 0.000 0.175 209 D C 0.642 176.898 176.300 -0.073 0.000 1.727 209 D CA 2.837 56.789 54.000 -0.081 0.000 1.964 209 D CB -0.595 40.165 40.800 -0.068 0.000 1.348 209 D HN 1.354 nan 8.370 nan 0.000 0.416 210 T N -3.761 110.736 114.554 -0.095 0.000 3.053 210 T HA 0.060 4.409 4.350 -0.002 0.000 0.318 210 T C -2.089 172.547 174.700 -0.107 0.000 1.714 210 T CA -0.406 61.638 62.100 -0.093 0.000 0.996 210 T CB 0.104 68.912 68.868 -0.100 0.000 2.049 210 T HN -0.076 nan 8.240 nan 0.000 0.543 211 D N 3.120 123.471 120.400 -0.082 0.000 2.434 211 D HA 0.416 5.055 4.640 -0.002 0.000 0.275 211 D C -1.601 174.652 176.300 -0.078 0.000 1.172 211 D CA -0.763 53.202 54.000 -0.059 0.000 0.916 211 D CB 1.323 42.106 40.800 -0.029 0.000 1.041 211 D HN 0.589 nan 8.370 nan 0.000 0.501 220 F N 0.817 120.773 119.950 0.010 0.000 2.562 220 F HA 0.273 4.800 4.527 0.001 0.000 0.319 220 F C 0.664 176.384 175.800 -0.135 0.000 1.154 220 F CA -0.693 57.269 58.000 -0.063 0.000 0.931 220 F CB 1.871 40.783 39.000 -0.146 0.000 1.198 220 F HN 0.294 nan 8.300 nan 0.000 0.444 221 S N 1.077 116.801 115.700 0.040 0.000 2.603 221 S HA 0.403 4.872 4.470 -0.002 0.000 0.268 221 S C 1.337 175.882 174.600 -0.093 0.000 1.317 221 S CA -0.155 58.024 58.200 -0.036 0.000 1.012 221 S CB 1.412 64.591 63.200 -0.035 0.000 0.926 221 S HN 0.912 nan 8.310 nan 0.000 0.539 222 G N 1.071 109.792 108.800 -0.130 0.000 2.513 222 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.219 222 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.219 222 G C 0.760 175.582 174.900 -0.130 0.000 1.160 222 G CA 1.323 46.320 45.100 -0.172 0.000 0.767 222 G HN 0.799 nan 8.290 nan 0.000 0.571 223 D N 0.244 120.594 120.400 -0.082 0.000 2.178 223 D HA 0.009 4.648 4.640 -0.002 0.000 0.202 223 D C 2.454 178.724 176.300 -0.050 0.000 0.974 223 D CA 0.814 54.780 54.000 -0.056 0.000 0.841 223 D CB -0.079 40.698 40.800 -0.038 0.000 0.953 223 D HN 0.485 nan 8.370 nan 0.000 0.478 224 E N 0.211 120.386 120.200 -0.043 0.000 2.274 224 E HA -0.084 4.265 4.350 -0.002 0.000 0.194 224 E C 1.691 178.258 176.600 -0.056 0.000 0.996 224 E CA 0.584 56.985 56.400 0.001 0.000 0.840 224 E CB 0.132 29.883 29.700 0.086 0.000 0.772 224 E HN 0.279 nan 8.360 nan 0.000 0.491 225 K N 0.529 120.801 120.400 -0.213 0.000 2.116 225 K HA -0.079 4.240 4.320 -0.002 0.000 0.203 225 K C 2.297 178.825 176.600 -0.119 0.000 1.052 225 K CA 0.927 56.947 56.287 -0.445 0.000 0.952 225 K CB 0.143 32.221 32.500 -0.703 0.000 0.729 225 K HN -0.080 nan 8.250 nan 0.000 0.446 226 E N 0.468 120.625 120.200 -0.071 0.000 2.072 226 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 226 E C 2.488 179.101 176.600 0.023 0.000 0.985 226 E CA 1.487 57.884 56.400 -0.005 0.000 0.801 226 E CB -0.829 28.863 29.700 -0.013 0.000 0.750 226 E HN 0.633 nan 8.360 nan 0.000 0.452 227 Q N 0.204 120.012 119.800 0.013 0.000 2.170 227 Q HA 0.019 4.358 4.340 -0.002 0.000 0.203 227 Q C 2.260 178.294 176.000 0.056 0.000 0.976 227 Q CA 1.755 57.573 55.803 0.025 0.000 0.858 227 Q CB -0.816 27.927 28.738 0.009 0.000 0.907 227 Q HN 0.532 nan 8.270 nan 0.000 0.433 228 L N -0.555 120.724 121.223 0.093 0.000 2.072 228 L HA -0.031 4.308 4.340 -0.002 0.000 0.205 228 L C 2.623 179.607 176.870 0.190 0.000 1.079 228 L CA 0.828 55.768 54.840 0.167 0.000 0.752 228 L CB -0.132 42.099 42.059 0.287 0.000 0.906 228 L HN 0.380 nan 8.230 nan 0.000 0.436 229 L N -0.827 120.510 121.223 0.189 0.000 2.141 229 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 229 L C 2.542 179.464 176.870 0.086 0.000 1.094 229 L CA 1.191 56.117 54.840 0.143 0.000 0.763 229 L CB -0.947 41.191 42.059 0.132 0.000 0.908 229 L HN 0.304 nan 8.230 nan 0.000 0.437 230 G N -0.668 108.175 108.800 0.071 0.000 2.403 230 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 230 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 230 G C 1.122 176.057 174.900 0.059 0.000 1.154 230 G CA 0.456 45.586 45.100 0.051 0.000 0.784 230 G HN 0.259 nan 8.290 nan 0.000 0.538 231 D N 0.318 120.760 120.400 0.071 0.000 2.117 231 D HA -0.093 4.546 4.640 -0.002 0.000 0.197 231 D C 2.396 178.754 176.300 0.097 0.000 0.987 231 D CA 0.464 54.508 54.000 0.073 0.000 0.829 231 D CB -0.337 40.502 40.800 0.065 0.000 0.961 231 D HN 0.214 nan 8.370 nan 0.000 0.460 232 L N 0.904 122.195 121.223 0.113 0.000 1.990 232 L HA -0.258 4.081 4.340 -0.002 0.000 0.213 232 L C 2.409 179.333 176.870 0.090 0.000 1.072 232 L CA 1.878 56.793 54.840 0.124 0.000 0.755 232 L CB -0.699 41.427 42.059 0.111 0.000 0.889 232 L HN -0.067 nan 8.230 nan 0.000 0.432 233 Q N -0.437 119.399 119.800 0.060 0.000 2.096 233 Q HA -0.270 4.069 4.340 -0.002 0.000 0.204 233 Q C 2.201 178.229 176.000 0.046 0.000 0.982 233 Q CA 2.225 58.051 55.803 0.038 0.000 0.850 233 Q CB -0.331 28.421 28.738 0.022 0.000 0.901 233 Q HN 0.640 nan 8.270 nan 0.000 0.422 234 E N -0.789 119.444 120.200 0.056 0.000 2.023 234 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 234 E C 1.950 178.595 176.600 0.075 0.000 1.003 234 E CA 1.348 57.782 56.400 0.058 0.000 0.809 234 E CB -0.356 29.380 29.700 0.060 0.000 0.755 234 E HN 0.394 nan 8.360 nan 0.000 0.449 235 S N -0.408 115.358 115.700 0.110 0.000 2.400 235 S HA -0.192 4.277 4.470 -0.002 0.000 0.232 235 S C 1.902 176.561 174.600 0.098 0.000 1.025 235 S CA 1.346 59.631 58.200 0.142 0.000 0.993 235 S CB -0.236 63.110 63.200 0.243 0.000 0.808 235 S HN 0.425 nan 8.310 nan 0.000 0.478 236 A N 1.545 124.415 122.820 0.083 0.000 1.873 236 A HA 0.040 4.359 4.320 -0.002 0.000 0.215 236 A C 2.213 179.818 177.584 0.034 0.000 1.186 236 A CA 1.496 53.567 52.037 0.057 0.000 0.616 236 A CB -0.556 18.470 19.000 0.043 0.000 0.823 236 A HN 0.528 nan 8.150 nan 0.000 0.442 237 M N 0.188 119.806 119.600 0.030 0.000 2.213 237 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 237 M C 1.344 177.655 176.300 0.019 0.000 1.062 237 M CA 1.181 56.492 55.300 0.018 0.000 1.105 237 M CB -1.538 31.073 32.600 0.017 0.000 1.385 237 M HN 0.344 nan 8.290 nan 0.000 0.417 238 D N 0.252 120.671 120.400 0.032 0.000 2.149 238 D HA -0.137 4.502 4.640 -0.002 0.000 0.194 238 D C 2.170 178.478 176.300 0.014 0.000 1.001 238 D CA 1.301 55.319 54.000 0.030 0.000 0.849 238 D CB -0.100 40.729 40.800 0.048 0.000 0.939 238 D HN 0.208 nan 8.370 nan 0.000 0.449 239 V N 0.907 120.827 119.914 0.010 0.000 2.273 239 V HA -0.135 3.984 4.120 -0.002 0.000 0.242 239 V C 2.575 178.656 176.094 -0.022 0.000 1.035 239 V CA 0.828 63.121 62.300 -0.012 0.000 1.013 239 V CB -0.416 31.402 31.823 -0.008 0.000 0.652 239 V HN 0.137 nan 8.190 nan 0.000 0.452 240 I N 0.239 120.803 120.570 -0.011 0.000 2.091 240 I HA -0.279 3.890 4.170 -0.002 0.000 0.239 240 I C 2.606 178.713 176.117 -0.017 0.000 1.061 240 I CA 2.106 63.397 61.300 -0.016 0.000 1.317 240 I CB -0.561 37.434 38.000 -0.010 0.000 1.031 240 I HN 0.402 nan 8.210 nan 0.000 0.401 241 E N 0.636 120.830 120.200 -0.010 0.000 2.014 241 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 241 E C 2.409 179.004 176.600 -0.009 0.000 0.980 241 E CA 0.743 57.138 56.400 -0.009 0.000 0.807 241 E CB -0.096 29.602 29.700 -0.003 0.000 0.770 241 E HN 0.376 nan 8.360 nan 0.000 0.451 242 R N 1.056 121.554 120.500 -0.004 0.000 2.073 242 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 242 R C 2.442 178.736 176.300 -0.010 0.000 1.134 242 R CA 1.479 57.578 56.100 -0.002 0.000 0.952 242 R CB -0.180 30.124 30.300 0.008 0.000 0.850 242 R HN 0.013 nan 8.270 nan 0.000 0.433 243 K N -0.866 119.523 120.400 -0.019 0.000 2.137 243 K HA -0.061 4.258 4.320 -0.002 0.000 0.202 243 K C 1.085 177.657 176.600 -0.047 0.000 1.052 243 K CA 1.531 57.797 56.287 -0.035 0.000 0.961 243 K CB 0.363 32.830 32.500 -0.056 0.000 0.741 243 K HN 0.292 nan 8.250 nan 0.000 0.452 244 G N -0.453 108.320 108.800 -0.045 0.000 2.253 244 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.209 244 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.209 244 G C -0.016 174.848 174.900 -0.060 0.000 0.997 244 G CA -0.017 45.055 45.100 -0.047 0.000 0.640 244 G HN 0.782 nan 8.290 nan 0.000 0.496 245 A N -0.638 122.131 122.820 -0.084 0.000 2.582 245 A HA 0.820 5.139 4.320 -0.002 0.000 0.297 245 A C -0.131 177.375 177.584 -0.130 0.000 1.059 245 A CA 0.710 52.689 52.037 -0.096 0.000 0.705 245 A CB 0.452 19.385 19.000 -0.111 0.000 1.279 245 A HN 1.861 nan 8.150 nan 0.000 0.404 246 T N -0.765 113.732 114.554 -0.094 0.000 2.794 246 T HA 0.573 4.922 4.350 -0.002 0.000 0.296 246 T C 0.292 174.898 174.700 -0.157 0.000 0.949 246 T CA 0.546 62.592 62.100 -0.090 0.000 1.101 246 T CB 1.562 70.430 68.868 0.001 0.000 0.905 246 T HN 0.814 nan 8.240 nan 0.000 0.516 247 E N 1.794 121.832 120.200 -0.269 0.000 3.596 247 E HA 0.166 4.515 4.350 -0.002 0.000 0.188 247 E C 1.091 177.615 176.600 -0.127 0.000 1.232 247 E CA -0.430 55.744 56.400 -0.377 0.000 1.460 247 E CB 0.022 29.188 29.700 -0.891 0.000 1.513 247 E HN 0.812 nan 8.360 nan 0.000 0.530 248 W N 1.196 122.512 121.300 0.027 0.000 2.388 248 W HA 0.070 4.729 4.660 -0.002 0.000 0.294 248 W C 2.064 178.614 176.519 0.051 0.000 1.212 248 W CA 0.264 57.631 57.345 0.036 0.000 1.271 248 W CB -0.383 29.093 29.460 0.026 0.000 1.126 248 W HN 0.292 nan 8.180 nan 0.000 0.535 249 G N 2.274 111.221 108.800 0.244 0.000 2.586 249 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 249 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 249 G C -0.374 174.666 174.900 0.234 0.000 1.216 249 G CA 1.658 46.879 45.100 0.202 0.000 0.786 249 G HN 0.142 nan 8.290 nan 0.000 0.583 250 P HA 0.065 nan 4.420 nan 0.000 0.218 250 P C 2.081 179.365 177.300 -0.026 0.000 1.152 250 P CA 1.755 64.968 63.100 0.187 0.000 0.826 250 P CB -0.137 31.631 31.700 0.114 0.000 0.790 251 A N 0.942 123.787 122.820 0.042 0.000 1.892 251 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 251 A C 2.531 180.158 177.584 0.071 0.000 1.188 251 A CA 2.404 54.470 52.037 0.048 0.000 0.631 251 A CB -1.256 17.858 19.000 0.190 0.000 0.822 251 A HN 0.085 nan 8.150 nan 0.000 0.447 252 R N -0.230 120.356 120.500 0.143 0.000 2.090 252 R HA 0.011 4.350 4.340 -0.002 0.000 0.228 252 R C 2.158 178.559 176.300 0.168 0.000 1.110 252 R CA 1.753 57.930 56.100 0.129 0.000 0.973 252 R CB -1.206 29.170 30.300 0.126 0.000 0.869 252 R HN 0.375 nan 8.270 nan 0.000 0.440 253 G N -0.283 108.663 108.800 0.243 0.000 2.442 253 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 253 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 253 G C 1.360 176.476 174.900 0.360 0.000 1.141 253 G CA 1.094 46.460 45.100 0.443 0.000 0.763 253 G HN 0.238 nan 8.290 nan 0.000 0.554 254 V N 1.422 121.280 119.914 -0.093 0.000 2.307 254 V HA -0.079 4.040 4.120 -0.002 0.000 0.245 254 V C 3.326 179.414 176.094 -0.010 0.000 1.045 254 V CA 1.956 64.122 62.300 -0.224 0.000 1.024 254 V CB -0.882 30.693 31.823 -0.413 0.000 0.651 254 V HN 0.466 nan 8.190 nan 0.000 0.449 255 A N -1.027 121.805 122.820 0.020 0.000 1.940 255 A HA -0.316 4.003 4.320 -0.002 0.000 0.219 255 A C 2.176 179.833 177.584 0.122 0.000 1.176 255 A CA 2.236 54.300 52.037 0.045 0.000 0.631 255 A CB -0.989 18.029 19.000 0.030 0.000 0.814 255 A HN 0.773 nan 8.150 nan 0.000 0.446 256 H N -1.056 118.046 119.070 0.055 0.000 2.321 256 H HA -0.075 4.480 4.556 -0.002 0.000 0.300 256 H C 2.095 177.469 175.328 0.077 0.000 1.087 256 H CA 1.659 57.751 56.048 0.074 0.000 1.319 256 H CB -0.112 29.713 29.762 0.106 0.000 1.379 256 H HN 0.458 nan 8.280 nan 0.000 0.501 257 M N 0.079 119.713 119.600 0.058 0.000 2.229 257 M HA -0.141 4.338 4.480 -0.002 0.000 0.264 257 M C 2.372 178.671 176.300 -0.003 0.000 1.063 257 M CA 0.808 56.091 55.300 -0.029 0.000 1.114 257 M CB 0.206 32.848 32.600 0.069 0.000 1.387 257 M HN 0.165 nan 8.290 nan 0.000 0.420 258 V N 0.184 120.110 119.914 0.020 0.000 2.548 258 V HA -0.218 3.901 4.120 -0.002 0.000 0.249 258 V C 2.132 178.210 176.094 -0.026 0.000 1.055 258 V CA 1.877 64.176 62.300 -0.000 0.000 1.065 258 V CB -0.671 31.149 31.823 -0.004 0.000 0.681 258 V HN 0.526 nan 8.190 nan 0.000 0.462 259 E N 0.456 120.653 120.200 -0.005 0.000 2.216 259 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 259 E C 2.181 178.798 176.600 0.028 0.000 0.988 259 E CA 0.986 57.363 56.400 -0.039 0.000 0.834 259 E CB -0.123 29.611 29.700 0.058 0.000 0.772 259 E HN 0.547 nan 8.360 nan 0.000 0.479 260 A N 0.923 123.765 122.820 0.038 0.000 1.898 260 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 260 A C 2.089 179.691 177.584 0.031 0.000 1.181 260 A CA 1.070 53.128 52.037 0.036 0.000 0.620 260 A CB -0.441 18.533 19.000 -0.045 0.000 0.819 260 A HN 0.315 nan 8.150 nan 0.000 0.442 261 I N -0.463 120.111 120.570 0.007 0.000 2.193 261 I HA -0.193 3.976 4.170 -0.002 0.000 0.240 261 I C 2.350 178.473 176.117 0.009 0.000 1.084 261 I CA 0.960 62.265 61.300 0.008 0.000 1.365 261 I CB -0.254 37.748 38.000 0.004 0.000 1.064 261 I HN 0.254 nan 8.210 nan 0.000 0.410 262 L N -0.236 120.970 121.223 -0.029 0.000 2.131 262 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 262 L C 2.095 178.952 176.870 -0.021 0.000 1.092 262 L CA 1.136 55.937 54.840 -0.064 0.000 0.759 262 L CB -0.668 41.297 42.059 -0.158 0.000 0.903 262 L HN 0.406 nan 8.230 nan 0.000 0.435 263 H N -0.961 118.125 119.070 0.027 0.000 2.539 263 H HA 0.038 4.593 4.556 -0.002 0.000 0.269 263 H C 0.023 175.365 175.328 0.023 0.000 0.980 263 H CA -0.075 55.988 56.048 0.026 0.000 1.152 263 H CB -0.149 29.632 29.762 0.031 0.000 1.407 263 H HN 0.191 nan 8.280 nan 0.000 0.564 264 D N 0.776 121.251 120.400 0.124 0.000 2.697 264 D HA -0.172 4.467 4.640 -0.002 0.000 0.235 264 D C 1.345 177.688 176.300 0.072 0.000 1.167 264 D CA 1.010 55.055 54.000 0.076 0.000 0.656 264 D CB -0.821 40.016 40.800 0.061 0.000 1.025 264 D HN 0.539 nan 8.370 nan 0.000 0.419 265 T N -2.736 111.867 114.554 0.081 0.000 2.985 265 T HA 0.230 4.579 4.350 -0.002 0.000 0.266 265 T C 2.016 176.747 174.700 0.051 0.000 1.076 265 T CA 1.066 63.208 62.100 0.070 0.000 1.135 265 T CB 0.071 68.994 68.868 0.091 0.000 0.890 265 T HN 1.178 nan 8.240 nan 0.000 0.480 266 G N 1.260 110.085 108.800 0.042 0.000 2.159 266 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.256 266 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.256 266 G C -0.166 174.760 174.900 0.043 0.000 0.977 266 G CA 0.301 45.422 45.100 0.036 0.000 0.652 266 G HN 0.906 nan 8.290 nan 0.000 0.531 267 E N 0.099 120.327 120.200 0.046 0.000 2.383 267 E HA 0.422 4.771 4.350 -0.002 0.000 0.264 267 E C 0.192 176.819 176.600 0.045 0.000 1.050 267 E CA -0.467 55.967 56.400 0.058 0.000 0.896 267 E CB 0.799 30.541 29.700 0.069 0.000 0.982 267 E HN 0.130 nan 8.360 nan 0.000 0.424 268 V N 6.031 125.994 119.914 0.081 0.000 2.407 268 V HA 0.373 4.492 4.120 -0.002 0.000 0.278 268 V C 0.080 176.227 176.094 0.088 0.000 1.037 268 V CA -0.331 62.026 62.300 0.095 0.000 0.900 268 V CB 0.698 32.633 31.823 0.186 0.000 0.983 268 V HN 0.566 nan 8.190 nan 0.000 0.459 269 L N 6.445 127.681 121.223 0.022 0.000 2.466 269 L HA 0.526 4.865 4.340 -0.002 0.000 0.258 269 L C -2.612 174.219 176.870 -0.065 0.000 0.973 269 L CA -1.872 52.965 54.840 -0.005 0.000 0.826 269 L CB 3.498 45.518 42.059 -0.066 0.000 1.372 269 L HN 0.390 nan 8.230 nan 0.000 0.409 270 P HA 0.214 nan 4.420 nan 0.000 0.271 270 P C -1.264 175.946 177.300 -0.151 0.000 1.226 270 P CA 0.026 63.041 63.100 -0.142 0.000 0.765 270 P CB 1.295 32.921 31.700 -0.123 0.000 0.835 271 A N 2.662 125.396 122.820 -0.144 0.000 2.520 271 A HA 0.487 4.806 4.320 -0.002 0.000 0.298 271 A C -0.373 177.139 177.584 -0.120 0.000 1.051 271 A CA -0.658 51.302 52.037 -0.127 0.000 0.690 271 A CB 1.419 20.362 19.000 -0.095 0.000 1.281 271 A HN 0.393 nan 8.150 nan 0.000 0.402 272 S N 0.731 116.371 115.700 -0.100 0.000 2.474 272 S HA 0.599 5.068 4.470 -0.002 0.000 0.276 272 S C -0.023 174.510 174.600 -0.111 0.000 1.227 272 S CA 0.303 58.451 58.200 -0.087 0.000 1.050 272 S CB -0.302 62.875 63.200 -0.039 0.000 0.939 272 S HN 2.013 nan 8.310 nan 0.000 0.490 273 V N 2.501 122.310 119.914 -0.176 0.000 3.226 273 V HA 0.719 4.838 4.120 -0.002 0.000 0.304 273 V C -1.012 174.907 176.094 -0.292 0.000 1.336 273 V CA -1.417 60.755 62.300 -0.213 0.000 1.066 273 V CB 1.588 33.286 31.823 -0.207 0.000 1.087 273 V HN 0.637 nan 8.190 nan 0.000 0.451 274 K N 1.664 121.846 120.400 -0.363 0.000 2.349 274 K HA 0.545 4.864 4.320 -0.002 0.000 0.288 274 K C -0.723 175.672 176.600 -0.341 0.000 1.058 274 K CA -0.073 55.969 56.287 -0.407 0.000 0.953 274 K CB -0.166 31.906 32.500 -0.713 0.000 0.997 274 K HN 0.748 nan 8.250 nan 0.000 0.477 275 L N 4.387 125.433 121.223 -0.295 0.000 2.334 275 L HA 0.332 4.671 4.340 -0.002 0.000 0.277 275 L C 0.195 176.986 176.870 -0.132 0.000 1.075 275 L CA -0.161 54.546 54.840 -0.221 0.000 0.804 275 L CB 1.166 43.075 42.059 -0.250 0.000 1.174 275 L HN 0.712 nan 8.230 nan 0.000 0.438 276 E N 2.181 122.323 120.200 -0.097 0.000 3.935 276 E HA 0.298 4.647 4.350 -0.002 0.000 0.226 276 E C 0.538 177.115 176.600 -0.038 0.000 1.220 276 E CA 0.122 56.487 56.400 -0.059 0.000 1.226 276 E CB 1.132 30.790 29.700 -0.070 0.000 1.237 276 E HN 0.981 nan 8.360 nan 0.000 0.417 277 G N 1.313 110.105 108.800 -0.013 0.000 2.278 277 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.210 277 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.210 277 G C 0.142 175.027 174.900 -0.025 0.000 1.000 277 G CA -0.621 44.469 45.100 -0.016 0.000 0.635 277 G HN 0.301 nan 8.290 nan 0.000 0.495 278 E N -0.216 119.971 120.200 -0.022 0.000 2.415 278 E HA 0.547 4.896 4.350 -0.002 0.000 0.263 278 E C 0.755 177.437 176.600 0.138 0.000 0.995 278 E CA -0.009 56.366 56.400 -0.041 0.000 0.915 278 E CB -0.218 29.460 29.700 -0.037 0.000 0.951 278 E HN 0.475 nan 8.360 nan 0.000 0.449 279 F N 0.925 120.851 119.950 -0.040 0.000 2.914 279 F HA -0.271 4.255 4.527 -0.002 0.000 0.304 279 F C 1.042 176.685 175.800 -0.262 0.000 0.712 279 F CA 0.939 58.916 58.000 -0.040 0.000 1.211 279 F CB -1.681 37.408 39.000 0.148 0.000 1.515 279 F HN 0.858 nan 8.300 nan 0.000 0.350 283 E N -0.580 119.728 120.200 0.178 0.000 2.445 283 E HA 0.362 4.711 4.350 -0.002 0.000 0.279 283 E C -1.027 175.612 176.600 0.066 0.000 1.018 283 E CA -0.932 55.512 56.400 0.073 0.000 0.816 283 E CB 2.134 31.865 29.700 0.052 0.000 1.356 283 E HN 0.424 nan 8.360 nan 0.000 0.462 284 D N -0.720 119.698 120.400 0.031 0.000 2.751 284 D HA -0.191 4.448 4.640 -0.002 0.000 0.233 284 D C -1.116 175.202 176.300 0.031 0.000 1.149 284 D CA 2.145 56.166 54.000 0.034 0.000 0.682 284 D CB -0.633 40.203 40.800 0.061 0.000 1.068 284 D HN 0.609 nan 8.370 nan 0.000 0.429 285 T N -1.841 112.711 114.554 -0.004 0.000 2.769 285 T HA 0.804 5.154 4.350 -0.002 0.000 0.306 285 T C -2.042 172.605 174.700 -0.089 0.000 1.400 285 T CA 0.060 62.166 62.100 0.011 0.000 1.007 285 T CB 1.524 70.459 68.868 0.111 0.000 1.392 285 T HN 0.626 nan 8.240 nan 0.000 0.500 286 A N 2.261 125.048 122.820 -0.056 0.000 2.465 286 A HA 0.829 5.148 4.320 -0.002 0.000 0.292 286 A C -1.307 176.264 177.584 -0.022 0.000 1.041 286 A CA -0.668 51.263 52.037 -0.178 0.000 0.718 286 A CB 0.507 19.410 19.000 -0.161 0.000 1.266 286 A HN 1.209 nan 8.150 nan 0.000 0.403 287 F N 0.167 120.047 119.950 -0.116 0.000 3.090 287 F HA 0.813 5.339 4.527 -0.002 0.000 0.324 287 F C 0.339 176.055 175.800 -0.141 0.000 1.189 287 F CA -0.860 57.066 58.000 -0.123 0.000 0.907 287 F CB 0.452 39.363 39.000 -0.148 0.000 1.445 287 F HN 0.828 nan 8.300 nan 0.000 0.500 288 G N 0.786 109.721 108.800 0.225 0.000 2.361 288 G HA2 0.546 4.505 3.960 -0.002 0.000 0.260 288 G HA3 0.546 4.505 3.960 -0.002 0.000 0.260 288 G C -0.944 173.957 174.900 0.002 0.000 1.261 288 G CA 0.096 45.215 45.100 0.032 0.000 0.897 288 G HN 1.416 nan 8.290 nan 0.000 0.499 289 V N 0.310 120.144 119.914 -0.132 0.000 3.159 289 V HA 0.732 4.851 4.120 -0.002 0.000 0.308 289 V C -2.895 173.054 176.094 -0.242 0.000 1.190 289 V CA -3.008 59.180 62.300 -0.186 0.000 1.037 289 V CB 2.198 33.955 31.823 -0.110 0.000 1.060 289 V HN 0.472 nan 8.190 nan 0.000 0.437 290 P HA 0.406 nan 4.420 nan 0.000 0.271 290 P C -0.621 176.553 177.300 -0.210 0.000 1.233 290 P CA 0.101 62.915 63.100 -0.477 0.000 0.764 290 P CB 0.853 31.891 31.700 -1.103 0.000 0.825 291 V N 1.417 121.256 119.914 -0.126 0.000 2.841 291 V HA 0.561 4.681 4.120 -0.002 0.000 0.310 291 V C -0.344 175.732 176.094 -0.031 0.000 1.090 291 V CA -1.307 60.948 62.300 -0.074 0.000 0.930 291 V CB 2.354 34.128 31.823 -0.082 0.000 1.014 291 V HN 0.328 nan 8.190 nan 0.000 0.425 292 R N 3.421 123.913 120.500 -0.014 0.000 2.267 292 R HA 0.605 4.944 4.340 -0.002 0.000 0.319 292 R C -1.082 175.212 176.300 -0.009 0.000 1.067 292 R CA -0.497 55.606 56.100 0.005 0.000 0.936 292 R CB 0.705 31.014 30.300 0.014 0.000 1.006 292 R HN 0.877 nan 8.270 nan 0.000 0.452 293 L N 4.063 125.282 121.223 -0.008 0.000 2.307 293 L HA 0.622 4.961 4.340 -0.002 0.000 0.282 293 L C 0.665 177.538 176.870 0.004 0.000 1.051 293 L CA -0.370 54.463 54.840 -0.012 0.000 0.804 293 L CB 1.869 43.910 42.059 -0.030 0.000 1.197 293 L HN 0.906 nan 8.230 nan 0.000 0.431 294 G N 0.285 109.088 108.800 0.005 0.000 2.634 294 G HA2 0.203 4.162 3.960 -0.002 0.000 0.309 294 G HA3 0.203 4.162 3.960 -0.002 0.000 0.309 294 G C 0.104 175.013 174.900 0.015 0.000 1.299 294 G CA -0.190 44.920 45.100 0.017 0.000 0.798 294 G HN 0.400 nan 8.290 nan 0.000 0.490 295 S N 0.135 115.847 115.700 0.021 0.000 2.420 295 S HA -0.122 4.347 4.470 -0.002 0.000 0.237 295 S C 1.785 176.393 174.600 0.013 0.000 1.023 295 S CA 1.331 59.543 58.200 0.020 0.000 0.991 295 S CB -0.148 63.067 63.200 0.024 0.000 0.792 295 S HN 0.506 nan 8.310 nan 0.000 0.488 296 N N 0.371 119.074 118.700 0.005 0.000 2.336 296 N HA 0.202 4.941 4.740 -0.002 0.000 0.189 296 N C 1.198 176.701 175.510 -0.012 0.000 1.113 296 N CA 0.775 53.823 53.050 -0.003 0.000 0.858 296 N CB 0.709 39.192 38.487 -0.007 0.000 0.970 296 N HN 0.478 nan 8.380 nan 0.000 0.471 297 G N 0.320 109.115 108.800 -0.009 0.000 3.035 297 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.242 297 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.242 297 G C -0.554 174.332 174.900 -0.023 0.000 1.524 297 G CA -0.211 44.880 45.100 -0.016 0.000 1.038 297 G HN 0.060 nan 8.290 nan 0.000 0.561 298 V N 3.487 123.378 119.914 -0.037 0.000 2.427 298 V HA 0.444 4.563 4.120 -0.002 0.000 0.268 298 V C 0.627 176.698 176.094 -0.038 0.000 1.046 298 V CA -0.252 62.021 62.300 -0.045 0.000 0.970 298 V CB 1.205 32.988 31.823 -0.068 0.000 1.001 298 V HN 0.551 nan 8.190 nan 0.000 0.476 302 I N 1.673 122.201 120.570 -0.069 0.000 2.336 302 I HA 0.320 4.489 4.170 -0.002 0.000 0.292 302 I C -0.489 175.574 176.117 -0.090 0.000 0.991 302 I CA -1.301 59.950 61.300 -0.082 0.000 1.227 302 I CB 1.737 39.683 38.000 -0.090 0.000 1.366 302 I HN 0.299 nan 8.210 nan 0.000 0.466 303 V N 6.256 126.123 119.914 -0.077 0.000 2.334 303 V HA 0.148 4.267 4.120 -0.002 0.000 0.267 303 V C 0.262 176.295 176.094 -0.101 0.000 1.040 303 V CA -0.611 61.676 62.300 -0.022 0.000 0.866 303 V CB 0.640 32.533 31.823 0.118 0.000 1.019 303 V HN 0.694 nan 8.190 nan 0.000 0.468 304 E N 5.338 125.417 120.200 -0.202 0.000 1.814 304 E HA 0.099 4.448 4.350 -0.002 0.000 0.264 304 E C -0.656 175.941 176.600 -0.006 0.000 1.179 304 E CA -0.403 55.684 56.400 -0.522 0.000 0.972 304 E CB 0.370 29.595 29.700 -0.792 0.000 1.077 304 E HN 0.569 nan 8.360 nan 0.000 0.417 305 W N 1.627 122.990 121.300 0.106 0.000 2.148 305 W HA 0.003 4.663 4.660 -0.000 0.000 0.347 305 W C 0.700 177.330 176.519 0.185 0.000 1.288 305 W CA -0.681 56.761 57.345 0.162 0.000 1.252 305 W CB -0.078 29.517 29.460 0.225 0.000 1.156 305 W HN 0.372 nan 8.180 nan 0.000 0.580 306 D N 2.395 122.994 120.400 0.330 0.000 2.396 306 D HA 0.333 4.972 4.640 -0.002 0.000 0.225 306 D C -0.541 175.905 176.300 0.243 0.000 1.121 306 D CA -0.077 54.061 54.000 0.230 0.000 0.853 306 D CB 0.133 41.010 40.800 0.129 0.000 1.043 306 D HN 0.129 nan 8.370 nan 0.000 0.500 307 L N 2.495 123.886 121.223 0.280 0.000 2.399 307 L HA 0.351 4.690 4.340 -0.002 0.000 0.265 307 L C 0.593 177.576 176.870 0.187 0.000 1.089 307 L CA -1.241 53.746 54.840 0.245 0.000 0.802 307 L CB 1.014 43.224 42.059 0.251 0.000 1.180 307 L HN 0.474 nan 8.230 nan 0.000 0.454 308 D N -0.768 119.742 120.400 0.182 0.000 2.357 308 D HA -0.022 4.617 4.640 -0.002 0.000 0.242 308 D C 0.430 176.829 176.300 0.165 0.000 1.153 308 D CA -0.395 53.704 54.000 0.164 0.000 0.918 308 D CB 0.631 41.534 40.800 0.172 0.000 1.181 308 D HN 0.387 nan 8.370 nan 0.000 0.435 309 D N -0.238 120.249 120.400 0.145 0.000 2.157 309 D HA -0.277 4.362 4.640 -0.002 0.000 0.191 309 D C 1.479 177.864 176.300 0.142 0.000 1.004 309 D CA 1.418 55.496 54.000 0.129 0.000 0.854 309 D CB -0.616 40.253 40.800 0.116 0.000 0.936 309 D HN 0.579 nan 8.370 nan 0.000 0.446 310 Y N 1.689 122.027 120.300 0.063 0.000 2.081 310 Y HA -0.236 4.314 4.550 -0.001 0.000 0.280 310 Y C 2.076 178.009 175.900 0.054 0.000 1.163 310 Y CA 2.017 60.149 58.100 0.054 0.000 1.135 310 Y CB -0.215 38.279 38.460 0.057 0.000 0.970 310 Y HN 0.087 nan 8.280 nan 0.000 0.498 311 E N -0.563 119.685 120.200 0.080 0.000 2.150 311 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 311 E C 2.148 178.721 176.600 -0.046 0.000 0.985 311 E CA 1.159 57.556 56.400 -0.004 0.000 0.814 311 E CB -0.273 29.514 29.700 0.144 0.000 0.752 311 E HN 0.640 nan 8.360 nan 0.000 0.466 312 Q N 0.597 120.413 119.800 0.026 0.000 2.170 312 Q HA -0.171 4.168 4.340 -0.002 0.000 0.203 312 Q C 1.357 177.355 176.000 -0.004 0.000 0.976 312 Q CA 1.135 56.967 55.803 0.048 0.000 0.858 312 Q CB 0.067 28.864 28.738 0.098 0.000 0.907 312 Q HN 0.215 nan 8.270 nan 0.000 0.433 313 D N 0.163 120.523 120.400 -0.066 0.000 2.194 313 D HA -0.038 4.601 4.640 -0.002 0.000 0.204 313 D C 1.732 177.926 176.300 -0.176 0.000 0.964 313 D CA 0.584 54.527 54.000 -0.095 0.000 0.846 313 D CB 0.089 40.829 40.800 -0.100 0.000 0.962 313 D HN 0.174 nan 8.370 nan 0.000 0.490 314 L N 0.152 121.215 121.223 -0.266 0.000 2.141 314 L HA -0.047 4.292 4.340 -0.002 0.000 0.209 314 L C 2.343 179.047 176.870 -0.277 0.000 1.094 314 L CA 0.665 55.333 54.840 -0.288 0.000 0.763 314 L CB -0.275 41.590 42.059 -0.323 0.000 0.908 314 L HN 0.111 nan 8.230 nan 0.000 0.437 315 M N -0.436 119.010 119.600 -0.256 0.000 2.254 315 M HA -0.104 4.375 4.480 -0.002 0.000 0.265 315 M C 2.279 178.345 176.300 -0.390 0.000 1.066 315 M CA 1.546 56.620 55.300 -0.378 0.000 1.123 315 M CB 0.009 32.459 32.600 -0.250 0.000 1.388 315 M HN 0.196 nan 8.290 nan 0.000 0.425 316 A N 0.690 123.419 122.820 -0.151 0.000 1.898 316 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 316 A C 1.653 179.128 177.584 -0.182 0.000 1.181 316 A CA 1.976 53.968 52.037 -0.076 0.000 0.620 316 A CB -0.884 18.149 19.000 0.054 0.000 0.819 316 A HN 0.570 nan 8.150 nan 0.000 0.442 317 D N 0.267 120.554 120.400 -0.188 0.000 2.182 317 D HA -0.088 4.551 4.640 -0.002 0.000 0.201 317 D C 2.147 178.307 176.300 -0.232 0.000 0.986 317 D CA 1.466 55.360 54.000 -0.176 0.000 0.847 317 D CB -0.320 40.381 40.800 -0.165 0.000 0.942 317 D HN 0.462 nan 8.370 nan 0.000 0.467 318 A N 1.235 123.836 122.820 -0.365 0.000 1.872 318 A HA 0.065 4.384 4.320 -0.002 0.000 0.214 318 A C 2.374 179.704 177.584 -0.423 0.000 1.187 318 A CA 1.868 53.635 52.037 -0.450 0.000 0.614 318 A CB -0.719 17.846 19.000 -0.724 0.000 0.826 318 A HN 0.215 nan 8.150 nan 0.000 0.442 319 A N -0.291 122.199 122.820 -0.549 0.000 1.892 319 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 319 A C 2.050 179.567 177.584 -0.112 0.000 1.188 319 A CA 2.003 53.874 52.037 -0.277 0.000 0.631 319 A CB -0.630 18.029 19.000 -0.568 0.000 0.822 319 A HN 0.659 nan 8.150 nan 0.000 0.447 320 E N -0.446 119.680 120.200 -0.124 0.000 2.047 320 E HA -0.228 4.121 4.350 -0.002 0.000 0.191 320 E C 2.150 178.730 176.600 -0.034 0.000 0.987 320 E CA 1.452 57.824 56.400 -0.046 0.000 0.799 320 E CB -0.139 29.537 29.700 -0.041 0.000 0.752 320 E HN 0.638 nan 8.360 nan 0.000 0.449 321 K N 0.546 120.907 120.400 -0.065 0.000 2.009 321 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 321 K C 2.163 178.756 176.600 -0.012 0.000 1.049 321 K CA 1.366 57.626 56.287 -0.046 0.000 0.929 321 K CB -0.170 32.285 32.500 -0.076 0.000 0.714 321 K HN 0.171 nan 8.250 nan 0.000 0.440 322 L N 0.755 121.972 121.223 -0.009 0.000 2.291 322 L HA -0.083 4.256 4.340 -0.002 0.000 0.214 322 L C 2.598 179.527 176.870 0.099 0.000 1.120 322 L CA 0.783 55.652 54.840 0.049 0.000 0.799 322 L CB -0.197 41.900 42.059 0.062 0.000 0.925 322 L HN 0.314 nan 8.230 nan 0.000 0.446 323 S N -0.470 115.276 115.700 0.077 0.000 2.395 323 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 323 S C 1.574 176.241 174.600 0.113 0.000 1.027 323 S CA 1.073 59.335 58.200 0.104 0.000 0.965 323 S CB -0.030 63.215 63.200 0.074 0.000 0.812 323 S HN 0.387 nan 8.310 nan 0.000 0.482 324 D N 1.216 121.656 120.400 0.068 0.000 2.103 324 D HA -0.049 4.590 4.640 -0.002 0.000 0.199 324 D C 2.187 178.515 176.300 0.046 0.000 0.978 324 D CA 0.998 55.026 54.000 0.047 0.000 0.829 324 D CB -0.519 40.293 40.800 0.020 0.000 0.981 324 D HN 0.539 nan 8.370 nan 0.000 0.464 325 Q N -0.602 119.229 119.800 0.051 0.000 2.170 325 Q HA -0.179 4.160 4.340 -0.002 0.000 0.203 325 Q C 1.886 177.912 176.000 0.044 0.000 0.976 325 Q CA 0.842 56.667 55.803 0.037 0.000 0.858 325 Q CB -0.114 28.648 28.738 0.040 0.000 0.907 325 Q HN 0.360 nan 8.270 nan 0.000 0.433 326 Y N 1.564 121.874 120.300 0.016 0.000 2.314 326 Y HA -0.178 4.371 4.550 -0.002 0.000 0.293 326 Y C 1.602 177.517 175.900 0.025 0.000 1.129 326 Y CA 1.164 59.280 58.100 0.028 0.000 1.201 326 Y CB 0.131 38.623 38.460 0.053 0.000 0.999 326 Y HN 0.083 nan 8.280 nan 0.000 0.541 327 D N -0.130 120.262 120.400 -0.013 0.000 2.178 327 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 327 D C 1.945 178.167 176.300 -0.131 0.000 0.980 327 D CA 0.973 54.942 54.000 -0.052 0.000 0.842 327 D CB 0.114 40.924 40.800 0.017 0.000 0.948 327 D HN 0.309 nan 8.370 nan 0.000 0.472 328 K N 0.833 121.160 120.400 -0.122 0.000 2.025 328 K HA -0.047 4.272 4.320 -0.002 0.000 0.207 328 K C 1.968 178.462 176.600 -0.176 0.000 1.049 328 K CA 0.462 56.679 56.287 -0.116 0.000 0.933 328 K CB -0.250 32.204 32.500 -0.077 0.000 0.714 328 K HN 0.354 nan 8.250 nan 0.000 0.438 329 I N -1.213 119.195 120.570 -0.270 0.000 3.838 329 I HA 0.166 4.335 4.170 -0.002 0.000 0.320 329 I C 0.221 176.058 176.117 -0.468 0.000 1.429 329 I CA -0.284 60.822 61.300 -0.322 0.000 1.223 329 I CB 0.167 37.984 38.000 -0.305 0.000 1.147 329 I HN -0.137 nan 8.210 nan 0.000 0.410 330 S N 0.000 115.470 115.700 -0.384 0.000 2.498 330 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 330 S CA 0.000 58.016 58.200 -0.307 0.000 1.107 330 S CB 0.000 62.892 63.200 -0.513 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517