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 2wzm_1_A DATA FIRST_RESID 10 DATA SEQUENCE AIPTVTLNDD NTLPVVGIGV GELSDSEAER SVSAALEAGY RLIDTAAAYG DATA SEQUENCE NEAAVGRAIA ASGIPRDEIY VTTKLATPDQ GFTSSQAAAR ASLERLGLDY DATA SEQUENCE VDLYLIHWPG GDTSKYVDSW GGLMKVKEDG IARSIGVCNF GAEDLETIVS DATA SEQUENCE LTYFTPAVNQ IELHPLLNQA ALREVNAGYN IVTEAYGPLG VGRLLDHPAV DATA SEQUENCE TAIAEAHGRT AAQVLLRWSI QLGNVVISRS ANPERIASNL DVFGFELTAD DATA SEQUENCE EMETLNGLDD GTRFRPDPAT YTGS 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.412 177.584 -0.287 0.000 1.274 10 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 10 A CB 0.000 18.927 19.000 -0.121 0.000 0.831 11 I N 2.608 122.994 120.570 -0.306 0.000 2.598 11 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 11 I C -2.001 173.889 176.117 -0.379 0.000 1.140 11 I CA -1.539 59.476 61.300 -0.476 0.000 1.420 11 I CB -0.681 37.143 38.000 -0.293 0.000 1.387 11 I HN 0.077 nan 8.210 nan 0.000 0.553 12 P HA 0.171 nan 4.420 nan 0.000 0.269 12 P C -0.044 177.152 177.300 -0.174 0.000 1.217 12 P CA -0.095 62.849 63.100 -0.260 0.000 0.783 12 P CB 0.407 31.976 31.700 -0.218 0.000 0.898 13 T N -2.672 111.805 114.554 -0.128 0.000 2.926 13 T HA 0.692 5.042 4.350 -0.000 0.000 0.289 13 T C -0.202 174.444 174.700 -0.089 0.000 1.054 13 T CA -0.827 61.202 62.100 -0.120 0.000 1.015 13 T CB 1.218 70.008 68.868 -0.130 0.000 1.167 13 T HN 0.336 nan 8.240 nan 0.000 0.526 14 V N -1.503 118.357 119.914 -0.089 0.000 2.769 14 V HA 0.823 4.942 4.120 -0.000 0.000 0.312 14 V C -0.357 175.699 176.094 -0.063 0.000 1.061 14 V CA -0.760 61.500 62.300 -0.065 0.000 0.931 14 V CB 1.546 33.337 31.823 -0.053 0.000 1.010 14 V HN 1.057 nan 8.190 nan 0.000 0.433 15 T N 5.440 119.966 114.554 -0.045 0.000 2.795 15 T HA 0.652 5.001 4.350 -0.000 0.000 0.282 15 T C -0.023 174.662 174.700 -0.024 0.000 0.980 15 T CA -0.249 61.831 62.100 -0.034 0.000 1.012 15 T CB 0.952 69.803 68.868 -0.028 0.000 0.936 15 T HN 0.626 nan 8.240 nan 0.000 0.457 16 L N 2.929 124.142 121.223 -0.015 0.000 2.431 16 L HA 0.367 4.707 4.340 -0.000 0.000 0.260 16 L C 1.677 178.544 176.870 -0.004 0.000 1.098 16 L CA -1.022 53.816 54.840 -0.003 0.000 0.800 16 L CB 0.440 42.507 42.059 0.012 0.000 1.210 16 L HN 0.645 nan 8.230 nan 0.000 0.465 17 N N -0.252 118.446 118.700 -0.003 0.000 2.571 17 N HA -0.148 4.592 4.740 -0.000 0.000 0.189 17 N C 0.375 175.864 175.510 -0.035 0.000 1.154 17 N CA 0.558 53.596 53.050 -0.019 0.000 0.907 17 N CB -0.445 38.029 38.487 -0.023 0.000 0.977 17 N HN 0.645 nan 8.380 nan 0.000 0.449 18 D N -1.367 119.026 120.400 -0.013 0.000 2.440 18 D HA 0.091 4.731 4.640 -0.000 0.000 0.216 18 D C -0.326 175.977 176.300 0.004 0.000 1.150 18 D CA -0.347 53.648 54.000 -0.009 0.000 0.832 18 D CB -0.029 40.789 40.800 0.030 0.000 0.992 18 D HN -0.006 nan 8.370 nan 0.000 0.502 19 D N -1.025 119.374 120.400 -0.000 0.000 2.876 19 D HA -0.149 4.490 4.640 -0.000 0.000 0.196 19 D C -0.282 176.023 176.300 0.010 0.000 1.014 19 D CA 0.596 54.597 54.000 0.001 0.000 1.012 19 D CB -1.362 39.438 40.800 -0.001 0.000 1.080 19 D HN 0.338 nan 8.370 nan 0.000 0.438 20 N N 0.855 119.567 118.700 0.021 0.000 2.424 20 N HA 0.364 5.104 4.740 -0.000 0.000 0.257 20 N C 0.544 176.057 175.510 0.006 0.000 1.250 20 N CA 0.564 53.634 53.050 0.032 0.000 0.946 20 N CB 0.965 39.489 38.487 0.062 0.000 1.175 20 N HN 0.330 nan 8.380 nan 0.000 0.477 21 T N -1.973 112.576 114.554 -0.008 0.000 2.908 21 T HA 0.750 5.100 4.350 -0.000 0.000 0.290 21 T C -0.474 174.097 174.700 -0.214 0.000 1.034 21 T CA -0.810 61.240 62.100 -0.082 0.000 1.010 21 T CB 0.893 69.715 68.868 -0.077 0.000 1.068 21 T HN 0.241 nan 8.240 nan 0.000 0.481 22 L N 1.954 123.030 121.223 -0.246 0.000 2.388 22 L HA 0.569 4.909 4.340 -0.000 0.000 0.264 22 L C -2.575 174.107 176.870 -0.313 0.000 0.998 22 L CA -2.844 51.770 54.840 -0.377 0.000 0.817 22 L CB 2.848 44.795 42.059 -0.186 0.000 1.338 22 L HN 0.474 nan 8.230 nan 0.000 0.414 23 P HA -0.042 nan 4.420 nan 0.000 0.268 23 P C 0.676 177.923 177.300 -0.089 0.000 1.208 23 P CA -0.268 62.723 63.100 -0.182 0.000 0.777 23 P CB 0.615 32.245 31.700 -0.118 0.000 0.875 24 V N 0.858 120.744 119.914 -0.047 0.000 3.461 24 V HA 0.047 4.167 4.120 -0.000 0.000 0.267 24 V C 0.560 176.695 176.094 0.068 0.000 1.186 24 V CA 0.725 63.035 62.300 0.016 0.000 1.154 24 V CB -0.892 30.962 31.823 0.050 0.000 0.802 24 V HN 0.329 nan 8.190 nan 0.000 0.474 25 V N -2.142 117.816 119.914 0.073 0.000 2.789 25 V HA 1.050 5.169 4.120 -0.000 0.000 0.311 25 V C -0.059 176.090 176.094 0.091 0.000 1.073 25 V CA 0.133 62.483 62.300 0.083 0.000 0.921 25 V CB 0.999 32.873 31.823 0.085 0.000 1.009 25 V HN 0.470 nan 8.190 nan 0.000 0.426 26 G N 2.210 111.113 108.800 0.171 0.000 2.725 26 G HA2 0.743 4.703 3.960 -0.000 0.000 0.288 26 G HA3 0.743 4.703 3.960 -0.000 0.000 0.288 26 G C -1.795 173.324 174.900 0.365 0.000 1.399 26 G CA -0.859 44.411 45.100 0.283 0.000 0.859 26 G HN 1.122 nan 8.290 nan 0.000 0.479 27 I N 0.425 121.173 120.570 0.296 0.000 2.412 27 I HA 0.723 4.893 4.170 -0.000 0.000 0.296 27 I C 0.461 176.610 176.117 0.053 0.000 0.987 27 I CA -0.558 60.790 61.300 0.080 0.000 1.180 27 I CB 1.619 39.452 38.000 -0.278 0.000 1.340 27 I HN 0.608 nan 8.210 nan 0.000 0.455 28 G N 5.082 113.906 108.800 0.040 0.000 2.420 28 G HA2 0.469 4.429 3.960 -0.000 0.000 0.331 28 G HA3 0.469 4.429 3.960 -0.000 0.000 0.331 28 G C 0.364 175.247 174.900 -0.028 0.000 1.168 28 G CA -0.277 44.840 45.100 0.028 0.000 0.936 28 G HN 0.725 nan 8.290 nan 0.000 0.479 29 V N 0.190 120.082 119.914 -0.037 0.000 3.471 29 V HA 0.480 4.600 4.120 -0.000 0.000 0.258 29 V C 1.716 177.661 176.094 -0.247 0.000 1.192 29 V CA 1.079 63.326 62.300 -0.089 0.000 1.116 29 V CB -1.055 30.753 31.823 -0.026 0.000 0.792 29 V HN 1.773 nan 8.190 nan 0.000 0.459 30 G N 1.662 110.143 108.800 -0.531 0.000 2.602 30 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.306 30 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.306 30 G C 0.294 174.643 174.900 -0.918 0.000 1.301 30 G CA 0.762 45.198 45.100 -1.105 0.000 0.974 30 G HN 0.621 nan 8.290 nan 0.000 0.547 31 E N 0.498 120.410 120.200 -0.480 0.000 2.335 31 E HA 0.297 4.647 4.350 -0.000 0.000 0.191 31 E C 0.746 177.300 176.600 -0.076 0.000 1.077 31 E CA -0.390 55.910 56.400 -0.166 0.000 1.010 31 E CB -0.117 29.556 29.700 -0.045 0.000 1.141 31 E HN 0.358 nan 8.360 nan 0.000 0.452 32 L N 1.918 123.083 121.223 -0.096 0.000 2.514 32 L HA -0.039 4.301 4.340 -0.000 0.000 0.280 32 L C 1.151 178.016 176.870 -0.010 0.000 1.223 32 L CA -0.061 54.751 54.840 -0.047 0.000 0.864 32 L CB 0.208 42.236 42.059 -0.051 0.000 1.118 32 L HN 0.183 nan 8.230 nan 0.000 0.494 33 S N 0.831 116.529 115.700 -0.002 0.000 2.580 33 S HA -0.013 4.456 4.470 -0.000 0.000 0.266 33 S C 0.760 175.368 174.600 0.013 0.000 1.354 33 S CA -0.581 57.625 58.200 0.011 0.000 1.008 33 S CB 0.828 64.032 63.200 0.007 0.000 0.898 33 S HN 0.624 nan 8.310 nan 0.000 0.555 34 D N 1.435 121.846 120.400 0.019 0.000 2.126 34 D HA -0.097 4.543 4.640 -0.000 0.000 0.190 34 D C 2.201 178.506 176.300 0.009 0.000 1.001 34 D CA 1.991 56.002 54.000 0.018 0.000 0.841 34 D CB -0.794 40.017 40.800 0.019 0.000 0.949 34 D HN 0.588 nan 8.370 nan 0.000 0.446 35 S N 0.313 116.016 115.700 0.005 0.000 2.368 35 S HA -0.149 4.320 4.470 -0.000 0.000 0.225 35 S C 1.835 176.432 174.600 -0.005 0.000 1.030 35 S CA 1.014 59.214 58.200 0.000 0.000 0.999 35 S CB -0.168 63.032 63.200 -0.000 0.000 0.844 35 S HN 0.375 nan 8.310 nan 0.000 0.459 36 E N 1.212 121.408 120.200 -0.007 0.000 2.106 36 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 36 E C 2.359 178.947 176.600 -0.020 0.000 0.984 36 E CA 0.866 57.257 56.400 -0.015 0.000 0.806 36 E CB -0.239 29.450 29.700 -0.018 0.000 0.750 36 E HN 0.496 nan 8.360 nan 0.000 0.458 37 A N 1.758 124.570 122.820 -0.014 0.000 1.858 37 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 37 A C 2.185 179.760 177.584 -0.015 0.000 1.190 37 A CA 1.421 53.450 52.037 -0.013 0.000 0.617 37 A CB -0.420 18.584 19.000 0.007 0.000 0.827 37 A HN 0.138 nan 8.150 nan 0.000 0.443 38 E N 0.067 120.262 120.200 -0.008 0.000 2.058 38 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 38 E C 2.287 178.877 176.600 -0.017 0.000 0.997 38 E CA 1.521 57.915 56.400 -0.010 0.000 0.801 38 E CB -0.301 29.396 29.700 -0.005 0.000 0.746 38 E HN 0.614 nan 8.360 nan 0.000 0.450 39 R N 0.114 120.603 120.500 -0.018 0.000 2.083 39 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 39 R C 2.465 178.745 176.300 -0.034 0.000 1.137 39 R CA 1.998 58.085 56.100 -0.021 0.000 0.951 39 R CB -0.200 30.089 30.300 -0.018 0.000 0.851 39 R HN 0.033 nan 8.270 nan 0.000 0.434 40 S N 0.004 115.676 115.700 -0.046 0.000 2.368 40 S HA -0.083 4.386 4.470 -0.000 0.000 0.224 40 S C 1.956 176.495 174.600 -0.102 0.000 1.029 40 S CA 1.260 59.415 58.200 -0.076 0.000 0.988 40 S CB -0.075 63.076 63.200 -0.082 0.000 0.838 40 S HN 0.172 nan 8.310 nan 0.000 0.462 41 V N 1.772 121.641 119.914 -0.074 0.000 2.358 41 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 41 V C 2.443 178.507 176.094 -0.051 0.000 1.047 41 V CA 1.789 64.047 62.300 -0.070 0.000 1.035 41 V CB -0.924 30.877 31.823 -0.037 0.000 0.658 41 V HN 0.420 nan 8.190 nan 0.000 0.452 42 S N 0.389 116.068 115.700 -0.034 0.000 2.359 42 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 42 S C 2.244 176.834 174.600 -0.016 0.000 1.035 42 S CA 1.539 59.728 58.200 -0.018 0.000 1.018 42 S CB -0.559 62.634 63.200 -0.012 0.000 0.876 42 S HN 0.656 nan 8.310 nan 0.000 0.448 43 A N 1.607 124.410 122.820 -0.030 0.000 1.902 43 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 43 A C 2.370 179.941 177.584 -0.023 0.000 1.181 43 A CA 1.812 53.837 52.037 -0.022 0.000 0.623 43 A CB -1.151 17.831 19.000 -0.031 0.000 0.818 43 A HN 0.524 nan 8.150 nan 0.000 0.443 44 A N -0.279 122.474 122.820 -0.111 0.000 1.877 44 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 44 A C 2.196 179.832 177.584 0.087 0.000 1.186 44 A CA 1.546 53.471 52.037 -0.186 0.000 0.620 44 A CB -0.643 18.012 19.000 -0.577 0.000 0.822 44 A HN 0.474 nan 8.150 nan 0.000 0.443 45 L N -0.696 120.556 121.223 0.048 0.000 2.017 45 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 45 L C 2.655 179.580 176.870 0.091 0.000 1.073 45 L CA 1.724 56.616 54.840 0.087 0.000 0.745 45 L CB -0.650 41.435 42.059 0.044 0.000 0.894 45 L HN 0.478 nan 8.230 nan 0.000 0.432 46 E N 0.093 120.332 120.200 0.065 0.000 2.085 46 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 46 E C 2.179 178.831 176.600 0.087 0.000 0.994 46 E CA 1.256 57.693 56.400 0.061 0.000 0.801 46 E CB -0.181 29.544 29.700 0.041 0.000 0.743 46 E HN 0.519 nan 8.360 nan 0.000 0.453 47 A N -0.061 122.836 122.820 0.128 0.000 2.119 47 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 47 A C 1.831 179.513 177.584 0.163 0.000 1.153 47 A CA 1.281 53.416 52.037 0.163 0.000 0.692 47 A CB -0.117 19.026 19.000 0.237 0.000 0.799 47 A HN 0.398 nan 8.150 nan 0.000 0.458 48 G N -3.110 105.795 108.800 0.175 0.000 2.192 48 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 48 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 48 G C 0.044 175.023 174.900 0.131 0.000 0.999 48 G CA -0.132 45.039 45.100 0.118 0.000 0.659 48 G HN 0.386 nan 8.290 nan 0.000 0.503 49 Y N 0.662 120.998 120.300 0.060 0.000 2.597 49 Y HA 0.422 4.972 4.550 -0.000 0.000 0.336 49 Y C 1.881 177.827 175.900 0.077 0.000 1.216 49 Y CA 0.149 58.292 58.100 0.071 0.000 1.463 49 Y CB 0.585 39.085 38.460 0.067 0.000 1.303 49 Y HN 0.000 nan 8.280 nan 0.000 0.576 50 R N 1.348 121.997 120.500 0.250 0.000 2.513 50 R HA 0.147 4.487 4.340 -0.000 0.000 0.245 50 R C -0.883 175.592 176.300 0.292 0.000 0.908 50 R CA -0.252 55.993 56.100 0.241 0.000 1.023 50 R CB 0.224 30.679 30.300 0.258 0.000 1.338 50 R HN 0.468 nan 8.270 nan 0.000 0.575 51 L N 2.770 124.157 121.223 0.272 0.000 2.260 51 L HA 0.420 4.759 4.340 -0.000 0.000 0.289 51 L C -0.832 176.159 176.870 0.203 0.000 1.057 51 L CA -0.148 54.835 54.840 0.239 0.000 0.811 51 L CB 0.610 42.765 42.059 0.159 0.000 1.184 51 L HN -0.146 nan 8.230 nan 0.000 0.429 52 I N 4.758 125.419 120.570 0.152 0.000 2.436 52 I HA 0.403 4.572 4.170 -0.000 0.000 0.289 52 I C -0.560 175.608 176.117 0.085 0.000 1.010 52 I CA -0.449 60.911 61.300 0.100 0.000 1.098 52 I CB 1.593 39.630 38.000 0.063 0.000 1.266 52 I HN 0.579 nan 8.210 nan 0.000 0.434 53 D N 4.371 124.819 120.400 0.079 0.000 2.492 53 D HA 0.443 5.083 4.640 -0.000 0.000 0.248 53 D C -0.861 175.506 176.300 0.113 0.000 1.101 53 D CA 0.108 54.154 54.000 0.078 0.000 0.840 53 D CB 2.445 43.290 40.800 0.074 0.000 1.209 53 D HN 0.608 nan 8.370 nan 0.000 0.524 54 T N 1.170 115.790 114.554 0.109 0.000 2.669 54 T HA 0.846 5.195 4.350 -0.000 0.000 0.283 54 T C -1.716 172.966 174.700 -0.029 0.000 1.019 54 T CA -0.294 61.924 62.100 0.197 0.000 1.039 54 T CB 1.466 70.419 68.868 0.143 0.000 1.374 54 T HN 0.537 nan 8.240 nan 0.000 0.523 55 A N -0.393 122.294 122.820 -0.221 0.000 2.605 55 A HA 0.774 5.094 4.320 -0.000 0.000 0.294 55 A C 0.736 178.149 177.584 -0.284 0.000 1.062 55 A CA 0.133 51.841 52.037 -0.549 0.000 0.682 55 A CB 0.493 18.670 19.000 -1.371 0.000 1.278 55 A HN 1.238 nan 8.150 nan 0.000 0.410 56 A N 0.700 123.441 122.820 -0.132 0.000 1.933 56 A HA 0.248 4.568 4.320 -0.000 0.000 0.218 56 A C 2.176 179.764 177.584 0.008 0.000 1.175 56 A CA 2.558 54.588 52.037 -0.011 0.000 0.628 56 A CB -0.817 18.210 19.000 0.045 0.000 0.814 56 A HN 2.149 nan 8.150 nan 0.000 0.444 57 A N -1.398 121.416 122.820 -0.009 0.000 2.067 57 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 57 A C 1.837 179.522 177.584 0.167 0.000 1.158 57 A CA 1.287 53.369 52.037 0.075 0.000 0.661 57 A CB -0.666 18.403 19.000 0.115 0.000 0.801 57 A HN 0.591 nan 8.150 nan 0.000 0.452 58 Y N -0.981 119.406 120.300 0.144 0.000 2.519 58 Y HA 0.287 4.837 4.550 -0.000 0.000 0.287 58 Y C 2.118 178.059 175.900 0.069 0.000 1.128 58 Y CA -0.172 57.990 58.100 0.102 0.000 1.282 58 Y CB -0.894 37.617 38.460 0.085 0.000 1.027 58 Y HN 0.423 nan 8.280 nan 0.000 0.551 59 G N 0.939 109.849 108.800 0.183 0.000 2.184 59 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.264 59 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.264 59 G C 0.626 175.587 174.900 0.101 0.000 0.975 59 G CA 0.678 45.847 45.100 0.116 0.000 0.642 59 G HN 0.547 nan 8.290 nan 0.000 0.536 60 N N -0.068 118.710 118.700 0.130 0.000 2.234 60 N HA 0.250 4.990 4.740 -0.000 0.000 0.227 60 N C 1.077 176.633 175.510 0.077 0.000 1.151 60 N CA 0.605 53.713 53.050 0.096 0.000 0.865 60 N CB 0.125 38.671 38.487 0.098 0.000 1.066 60 N HN 0.468 nan 8.380 nan 0.000 0.515 61 E N 0.788 121.030 120.200 0.070 0.000 2.058 61 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 61 E C 1.785 178.400 176.600 0.025 0.000 0.997 61 E CA 1.703 58.129 56.400 0.044 0.000 0.801 61 E CB -0.129 29.590 29.700 0.032 0.000 0.746 61 E HN 0.571 nan 8.360 nan 0.000 0.450 62 A N 1.434 124.267 122.820 0.022 0.000 1.902 62 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 62 A C 2.405 179.995 177.584 0.009 0.000 1.181 62 A CA 1.784 53.828 52.037 0.011 0.000 0.623 62 A CB -0.736 18.271 19.000 0.011 0.000 0.818 62 A HN 0.309 nan 8.150 nan 0.000 0.443 63 A N -0.550 122.280 122.820 0.017 0.000 1.908 63 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 63 A C 2.240 179.829 177.584 0.008 0.000 1.181 63 A CA 1.917 53.961 52.037 0.013 0.000 0.627 63 A CB -1.008 18.002 19.000 0.018 0.000 0.818 63 A HN 0.426 nan 8.150 nan 0.000 0.445 64 V N -0.062 119.860 119.914 0.014 0.000 2.343 64 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 64 V C 2.825 178.916 176.094 -0.005 0.000 1.051 64 V CA 1.972 64.277 62.300 0.007 0.000 1.036 64 V CB -1.504 30.331 31.823 0.021 0.000 0.654 64 V HN 0.625 nan 8.190 nan 0.000 0.451 65 G N -0.210 108.585 108.800 -0.008 0.000 2.442 65 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 65 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 65 G C 1.746 176.635 174.900 -0.019 0.000 1.141 65 G CA 0.706 45.794 45.100 -0.021 0.000 0.763 65 G HN 0.445 nan 8.290 nan 0.000 0.554 66 R N 0.431 120.925 120.500 -0.011 0.000 2.092 66 R HA 0.060 4.400 4.340 -0.000 0.000 0.231 66 R C 3.027 179.321 176.300 -0.011 0.000 1.119 66 R CA 1.037 57.131 56.100 -0.010 0.000 0.970 66 R CB -0.377 29.920 30.300 -0.005 0.000 0.864 66 R HN 0.352 nan 8.270 nan 0.000 0.440 67 A N 1.382 124.196 122.820 -0.010 0.000 1.902 67 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 67 A C 2.150 179.726 177.584 -0.012 0.000 1.181 67 A CA 1.183 53.214 52.037 -0.011 0.000 0.623 67 A CB -0.438 18.555 19.000 -0.012 0.000 0.818 67 A HN 0.163 nan 8.150 nan 0.000 0.443 68 I N -0.293 120.266 120.570 -0.017 0.000 2.179 68 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 68 I C 2.993 179.095 176.117 -0.024 0.000 1.088 68 I CA 1.064 62.350 61.300 -0.024 0.000 1.357 68 I CB -0.385 37.592 38.000 -0.039 0.000 1.051 68 I HN 0.347 nan 8.210 nan 0.000 0.409 69 A N 0.678 123.484 122.820 -0.024 0.000 1.940 69 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 69 A C 2.387 179.962 177.584 -0.014 0.000 1.176 69 A CA 2.016 54.041 52.037 -0.021 0.000 0.631 69 A CB -0.758 18.230 19.000 -0.019 0.000 0.814 69 A HN 0.463 nan 8.150 nan 0.000 0.446 70 A N -0.117 122.697 122.820 -0.011 0.000 2.208 70 A HA 0.167 4.487 4.320 -0.000 0.000 0.209 70 A C 2.232 179.814 177.584 -0.004 0.000 1.161 70 A CA 1.396 53.429 52.037 -0.007 0.000 0.782 70 A CB -0.639 18.358 19.000 -0.005 0.000 0.816 70 A HN 0.902 nan 8.150 nan 0.000 0.477 71 S N -1.181 114.516 115.700 -0.005 0.000 2.428 71 S HA 0.249 4.719 4.470 -0.000 0.000 0.230 71 S C 1.643 176.244 174.600 0.001 0.000 1.014 71 S CA 1.232 59.432 58.200 -0.000 0.000 0.957 71 S CB -0.633 62.567 63.200 0.000 0.000 0.784 71 S HN 1.828 nan 8.310 nan 0.000 0.499 72 G N 0.868 109.667 108.800 -0.003 0.000 2.155 72 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.257 72 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.257 72 G C -0.033 174.867 174.900 -0.001 0.000 0.983 72 G CA 0.504 45.603 45.100 -0.001 0.000 0.676 72 G HN 0.625 nan 8.290 nan 0.000 0.528 73 I N 1.373 121.941 120.570 -0.003 0.000 2.353 73 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 73 I C -1.762 174.347 176.117 -0.014 0.000 0.992 73 I CA -2.456 58.841 61.300 -0.004 0.000 1.268 73 I CB 1.398 39.399 38.000 0.001 0.000 1.387 73 I HN -0.159 nan 8.210 nan 0.000 0.478 74 P HA 0.023 nan 4.420 nan 0.000 0.265 74 P C 0.444 177.725 177.300 -0.031 0.000 1.193 74 P CA -0.262 62.828 63.100 -0.016 0.000 0.765 74 P CB 0.568 32.262 31.700 -0.011 0.000 0.823 75 R N 3.545 124.028 120.500 -0.028 0.000 2.119 75 R HA -0.234 4.106 4.340 -0.000 0.000 0.246 75 R C 1.471 177.740 176.300 -0.050 0.000 1.146 75 R CA 2.162 58.234 56.100 -0.046 0.000 0.962 75 R CB -1.299 28.994 30.300 -0.011 0.000 0.863 75 R HN 0.435 nan 8.270 nan 0.000 0.442 76 D N -0.274 120.117 120.400 -0.015 0.000 2.263 76 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 76 D C 0.972 177.176 176.300 -0.160 0.000 0.971 76 D CA 1.208 55.188 54.000 -0.033 0.000 0.867 76 D CB 0.077 40.870 40.800 -0.011 0.000 0.929 76 D HN 0.550 nan 8.370 nan 0.000 0.492 77 E N -0.889 119.221 120.200 -0.150 0.000 2.474 77 E HA 0.137 4.486 4.350 -0.000 0.000 0.194 77 E C 0.184 176.623 176.600 -0.268 0.000 1.041 77 E CA 0.023 56.328 56.400 -0.158 0.000 0.874 77 E CB 0.842 30.515 29.700 -0.045 0.000 0.914 77 E HN 0.369 nan 8.360 nan 0.000 0.498 78 I N 0.732 121.104 120.570 -0.330 0.000 2.460 78 I HA 0.215 4.385 4.170 -0.000 0.000 0.298 78 I C -0.905 174.942 176.117 -0.451 0.000 0.989 78 I CA -0.910 60.241 61.300 -0.248 0.000 1.173 78 I CB 1.006 38.935 38.000 -0.118 0.000 1.338 78 I HN -0.119 nan 8.210 nan 0.000 0.456 79 Y N 4.782 125.107 120.300 0.041 0.000 2.388 79 Y HA 0.442 4.992 4.550 -0.000 0.000 0.328 79 Y C -0.222 175.696 175.900 0.030 0.000 0.963 79 Y CA -0.802 57.327 58.100 0.048 0.000 1.240 79 Y CB 1.444 39.939 38.460 0.058 0.000 1.118 79 Y HN 0.149 nan 8.280 nan 0.000 0.484 80 V N 3.447 123.413 119.914 0.087 0.000 2.394 80 V HA 0.461 4.580 4.120 -0.000 0.000 0.282 80 V C -0.015 176.122 176.094 0.072 0.000 1.031 80 V CA -0.529 61.795 62.300 0.041 0.000 0.881 80 V CB 1.660 33.449 31.823 -0.057 0.000 0.982 80 V HN 0.737 nan 8.190 nan 0.000 0.451 81 T N 3.574 118.171 114.554 0.073 0.000 2.807 81 T HA 0.613 4.963 4.350 -0.000 0.000 0.279 81 T C -0.117 174.610 174.700 0.045 0.000 0.993 81 T CA -0.291 61.850 62.100 0.068 0.000 0.970 81 T CB 1.789 70.687 68.868 0.051 0.000 0.950 81 T HN 0.795 nan 8.240 nan 0.000 0.441 82 T N 2.029 116.627 114.554 0.073 0.000 2.716 82 T HA 0.693 5.043 4.350 -0.000 0.000 0.286 82 T C -1.681 172.980 174.700 -0.064 0.000 1.052 82 T CA -0.791 61.326 62.100 0.028 0.000 1.024 82 T CB 1.236 70.154 68.868 0.083 0.000 1.349 82 T HN 0.560 nan 8.240 nan 0.000 0.525 83 K N 0.993 121.278 120.400 -0.192 0.000 2.502 83 K HA 0.546 4.866 4.320 -0.000 0.000 0.257 83 K C -1.602 174.812 176.600 -0.310 0.000 0.938 83 K CA -0.956 55.058 56.287 -0.456 0.000 0.819 83 K CB 2.186 34.295 32.500 -0.652 0.000 1.333 83 K HN 0.372 nan 8.250 nan 0.000 0.434 84 L N 2.359 123.324 121.223 -0.430 0.000 2.325 84 L HA 0.334 4.673 4.340 -0.000 0.000 0.284 84 L C -0.294 176.616 176.870 0.068 0.000 1.089 84 L CA 0.255 55.030 54.840 -0.108 0.000 0.836 84 L CB 0.388 42.367 42.059 -0.134 0.000 1.184 84 L HN 0.785 nan 8.230 nan 0.000 0.444 85 A N 3.882 126.770 122.820 0.113 0.000 2.462 85 A HA 0.298 4.617 4.320 -0.000 0.000 0.243 85 A C 1.324 178.980 177.584 0.120 0.000 1.076 85 A CA 0.412 52.535 52.037 0.143 0.000 0.773 85 A CB -0.009 19.051 19.000 0.100 0.000 1.010 85 A HN 0.921 nan 8.150 nan 0.000 0.493 86 T N 3.133 117.755 114.554 0.114 0.000 2.699 86 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 86 T C -0.676 174.053 174.700 0.049 0.000 1.036 86 T CA 2.307 64.458 62.100 0.085 0.000 1.147 86 T CB -1.062 67.816 68.868 0.016 0.000 0.862 86 T HN 0.633 nan 8.240 nan 0.000 0.446 87 P HA 0.007 nan 4.420 nan 0.000 0.225 87 P C 0.611 177.935 177.300 0.041 0.000 1.148 87 P CA 0.957 64.070 63.100 0.021 0.000 0.779 87 P CB -0.041 31.666 31.700 0.011 0.000 0.780 88 D N -1.584 118.852 120.400 0.060 0.000 2.349 88 D HA 0.030 4.669 4.640 -0.000 0.000 0.214 88 D C 0.670 177.018 176.300 0.081 0.000 1.063 88 D CA 0.230 54.271 54.000 0.068 0.000 0.847 88 D CB -0.089 40.757 40.800 0.077 0.000 0.933 88 D HN 0.313 nan 8.370 nan 0.000 0.513 89 Q N 0.293 120.147 119.800 0.091 0.000 2.395 89 Q HA 0.416 4.756 4.340 -0.000 0.000 0.271 89 Q C 0.543 176.605 176.000 0.103 0.000 1.026 89 Q CA 0.347 56.218 55.803 0.113 0.000 0.900 89 Q CB 1.060 29.880 28.738 0.137 0.000 1.266 89 Q HN 0.211 nan 8.270 nan 0.000 0.430 90 G N 0.374 109.247 108.800 0.122 0.000 2.321 90 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.339 90 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.339 90 G C -0.790 174.196 174.900 0.144 0.000 1.518 90 G CA -0.795 44.385 45.100 0.132 0.000 0.994 90 G HN 0.559 nan 8.290 nan 0.000 0.668 91 F N 0.713 120.693 119.950 0.049 0.000 2.084 91 F HA 0.023 4.550 4.527 -0.000 0.000 0.296 91 F C 2.804 178.618 175.800 0.023 0.000 1.111 91 F CA 2.984 61.005 58.000 0.034 0.000 1.224 91 F CB -0.021 38.992 39.000 0.021 0.000 0.991 91 F HN 0.493 nan 8.300 nan 0.000 0.471 92 T N -0.522 114.161 114.554 0.215 0.000 2.851 92 T HA -0.127 4.223 4.350 -0.000 0.000 0.262 92 T C 2.211 176.922 174.700 0.017 0.000 1.043 92 T CA 1.406 63.568 62.100 0.103 0.000 1.140 92 T CB -0.590 68.369 68.868 0.152 0.000 0.872 92 T HN 0.420 nan 8.240 nan 0.000 0.446 93 S N 2.449 118.176 115.700 0.044 0.000 2.399 93 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 93 S C 2.336 176.950 174.600 0.024 0.000 1.022 93 S CA 1.374 59.595 58.200 0.035 0.000 0.983 93 S CB -0.780 62.451 63.200 0.052 0.000 0.803 93 S HN 0.607 nan 8.310 nan 0.000 0.480 94 S N 1.989 117.698 115.700 0.014 0.000 2.382 94 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 94 S C 2.026 176.620 174.600 -0.010 0.000 1.027 94 S CA 1.016 59.238 58.200 0.037 0.000 0.991 94 S CB -0.732 62.490 63.200 0.036 0.000 0.823 94 S HN 0.673 nan 8.310 nan 0.000 0.469 95 Q N 1.189 120.926 119.800 -0.104 0.000 2.119 95 Q HA 0.108 4.448 4.340 -0.000 0.000 0.201 95 Q C 2.623 178.565 176.000 -0.097 0.000 0.972 95 Q CA 1.308 57.028 55.803 -0.139 0.000 0.847 95 Q CB -0.517 28.111 28.738 -0.184 0.000 0.903 95 Q HN 0.768 nan 8.270 nan 0.000 0.433 96 A N 1.172 123.959 122.820 -0.055 0.000 1.898 96 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 96 A C 2.293 179.859 177.584 -0.029 0.000 1.181 96 A CA 1.518 53.533 52.037 -0.036 0.000 0.620 96 A CB -0.705 18.288 19.000 -0.012 0.000 0.819 96 A HN 0.382 nan 8.150 nan 0.000 0.442 97 A N -0.161 122.659 122.820 0.000 0.000 1.930 97 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 97 A C 2.474 180.060 177.584 0.003 0.000 1.175 97 A CA 1.889 53.950 52.037 0.039 0.000 0.627 97 A CB -0.923 18.141 19.000 0.107 0.000 0.815 97 A HN 0.999 nan 8.150 nan 0.000 0.443 98 A N 0.024 122.777 122.820 -0.111 0.000 1.902 98 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 98 A C 2.248 179.665 177.584 -0.278 0.000 1.181 98 A CA 1.596 53.363 52.037 -0.450 0.000 0.623 98 A CB -0.453 18.125 19.000 -0.702 0.000 0.818 98 A HN 0.552 nan 8.150 nan 0.000 0.443 99 R N -0.602 119.795 120.500 -0.171 0.000 2.092 99 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 99 R C 2.456 178.710 176.300 -0.077 0.000 1.119 99 R CA 1.110 57.141 56.100 -0.115 0.000 0.970 99 R CB -0.427 29.822 30.300 -0.085 0.000 0.864 99 R HN 0.511 nan 8.270 nan 0.000 0.440 100 A N 0.499 123.287 122.820 -0.054 0.000 1.898 100 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 100 A C 2.190 179.759 177.584 -0.026 0.000 1.181 100 A CA 1.573 53.593 52.037 -0.027 0.000 0.620 100 A CB -0.435 18.561 19.000 -0.007 0.000 0.819 100 A HN 0.202 nan 8.150 nan 0.000 0.442 101 S N -0.375 115.306 115.700 -0.032 0.000 2.370 101 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 101 S C 1.786 176.357 174.600 -0.048 0.000 1.033 101 S CA 1.493 59.680 58.200 -0.021 0.000 1.011 101 S CB -0.367 62.838 63.200 0.008 0.000 0.852 101 S HN 0.374 nan 8.310 nan 0.000 0.457 102 L N 1.765 122.939 121.223 -0.082 0.000 2.046 102 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 102 L C 2.298 179.135 176.870 -0.055 0.000 1.077 102 L CA 1.636 56.428 54.840 -0.079 0.000 0.747 102 L CB -0.943 41.064 42.059 -0.088 0.000 0.896 102 L HN 0.329 nan 8.230 nan 0.000 0.432 103 E N -0.911 119.263 120.200 -0.043 0.000 2.058 103 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 103 E C 2.318 178.904 176.600 -0.023 0.000 0.997 103 E CA 1.158 57.541 56.400 -0.029 0.000 0.801 103 E CB -0.141 29.546 29.700 -0.023 0.000 0.746 103 E HN 0.437 nan 8.360 nan 0.000 0.450 104 R N 0.405 120.894 120.500 -0.018 0.000 2.081 104 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 104 R C 2.414 178.706 176.300 -0.013 0.000 1.131 104 R CA 0.969 57.064 56.100 -0.009 0.000 0.960 104 R CB -0.336 29.966 30.300 0.002 0.000 0.856 104 R HN 0.184 nan 8.270 nan 0.000 0.436 105 L N -0.290 120.918 121.223 -0.025 0.000 2.395 105 L HA 0.073 4.413 4.340 -0.000 0.000 0.218 105 L C 1.136 177.979 176.870 -0.044 0.000 1.130 105 L CA 0.633 55.452 54.840 -0.034 0.000 0.826 105 L CB -0.143 41.886 42.059 -0.050 0.000 0.941 105 L HN 0.469 nan 8.230 nan 0.000 0.451 106 G N 0.697 109.472 108.800 -0.041 0.000 2.221 106 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 106 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 106 G C -0.082 174.783 174.900 -0.059 0.000 1.041 106 G CA 0.135 45.211 45.100 -0.041 0.000 0.807 106 G HN 0.245 nan 8.290 nan 0.000 0.502 107 L N -1.087 120.089 121.223 -0.079 0.000 2.323 107 L HA 0.560 4.900 4.340 -0.000 0.000 0.265 107 L C 0.565 177.388 176.870 -0.079 0.000 1.012 107 L CA -1.177 53.593 54.840 -0.117 0.000 0.820 107 L CB 1.347 43.282 42.059 -0.206 0.000 1.334 107 L HN -0.074 nan 8.230 nan 0.000 0.427 108 D N -0.315 120.057 120.400 -0.047 0.000 2.346 108 D HA 0.066 4.705 4.640 -0.000 0.000 0.206 108 D C -0.645 175.743 176.300 0.147 0.000 1.001 108 D CA 1.018 55.053 54.000 0.058 0.000 0.871 108 D CB 0.562 41.437 40.800 0.125 0.000 0.943 108 D HN 0.440 nan 8.370 nan 0.000 0.518 109 Y N -1.502 118.765 120.300 -0.055 0.000 2.656 109 Y HA 0.465 5.015 4.550 -0.000 0.000 0.334 109 Y C -1.036 174.834 175.900 -0.050 0.000 1.179 109 Y CA -1.605 56.458 58.100 -0.062 0.000 1.050 109 Y CB 0.810 39.240 38.460 -0.050 0.000 1.308 109 Y HN -0.241 nan 8.280 nan 0.000 0.456 110 V N -1.372 118.536 119.914 -0.011 0.000 2.881 110 V HA 0.542 4.662 4.120 -0.000 0.000 0.316 110 V C -0.545 175.658 176.094 0.181 0.000 1.070 110 V CA -0.463 61.810 62.300 -0.046 0.000 0.976 110 V CB 1.934 33.751 31.823 -0.009 0.000 1.038 110 V HN 0.950 nan 8.190 nan 0.000 0.446 111 D N 1.048 121.542 120.400 0.157 0.000 2.249 111 D HA 0.239 4.879 4.640 -0.000 0.000 0.205 111 D C -0.017 176.404 176.300 0.201 0.000 0.962 111 D CA 0.947 55.099 54.000 0.254 0.000 0.860 111 D CB 0.327 41.310 40.800 0.305 0.000 0.955 111 D HN 0.420 nan 8.370 nan 0.000 0.505 112 L N -0.103 121.221 121.223 0.168 0.000 2.505 112 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 112 L C -2.191 174.792 176.870 0.188 0.000 0.954 112 L CA -1.104 53.828 54.840 0.153 0.000 0.852 112 L CB 1.706 43.833 42.059 0.113 0.000 1.282 112 L HN -0.144 nan 8.230 nan 0.000 0.403 113 Y N 5.230 125.541 120.300 0.019 0.000 2.361 113 Y HA 0.767 5.317 4.550 -0.000 0.000 0.337 113 Y C -1.627 174.278 175.900 0.008 0.000 0.965 113 Y CA -0.943 57.153 58.100 -0.008 0.000 1.091 113 Y CB 1.478 39.926 38.460 -0.021 0.000 1.182 113 Y HN 0.561 nan 8.280 nan 0.000 0.450 114 L N 6.861 127.824 121.223 -0.434 0.000 2.362 114 L HA 0.543 4.882 4.340 -0.000 0.000 0.271 114 L C -0.493 176.136 176.870 -0.401 0.000 1.002 114 L CA -1.115 53.540 54.840 -0.309 0.000 0.818 114 L CB 2.246 44.155 42.059 -0.250 0.000 1.298 114 L HN 0.542 nan 8.230 nan 0.000 0.420 115 I N 1.777 122.227 120.570 -0.200 0.000 2.587 115 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 115 I C 1.332 177.427 176.117 -0.036 0.000 1.134 115 I CA 0.307 61.560 61.300 -0.079 0.000 1.410 115 I CB 0.512 38.537 38.000 0.042 0.000 1.392 115 I HN 0.713 nan 8.210 nan 0.000 0.545 116 H N 5.560 124.575 119.070 -0.091 0.000 2.389 116 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 116 H C -0.426 174.713 175.328 -0.316 0.000 1.081 116 H CA 0.942 56.887 56.048 -0.172 0.000 1.345 116 H CB 0.445 30.198 29.762 -0.015 0.000 1.393 116 H HN 0.545 nan 8.280 nan 0.000 0.520 117 W N -2.007 119.445 121.300 0.253 0.000 3.217 117 W HA 0.237 4.897 4.660 -0.000 0.000 0.323 117 W C -1.962 174.627 176.519 0.118 0.000 1.216 117 W CA -1.916 55.539 57.345 0.182 0.000 1.194 117 W CB 1.137 30.657 29.460 0.100 0.000 1.397 117 W HN -0.166 nan 8.180 nan 0.000 0.537 118 P HA -0.092 nan 4.420 nan 0.000 0.216 118 P C 1.268 178.640 177.300 0.120 0.000 1.153 118 P CA 3.232 66.134 63.100 -0.331 0.000 0.858 118 P CB 0.246 31.523 31.700 -0.705 0.000 0.789 119 G N -2.590 106.291 108.800 0.135 0.000 2.179 119 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.260 119 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.260 119 G C 0.810 175.729 174.900 0.031 0.000 0.977 119 G CA 0.237 45.379 45.100 0.070 0.000 0.641 119 G HN 0.674 nan 8.290 nan 0.000 0.533 120 G N -0.811 108.029 108.800 0.067 0.000 2.198 120 G HA2 0.054 4.014 3.960 -0.000 0.000 0.257 120 G HA3 0.054 4.014 3.960 -0.000 0.000 0.257 120 G C -0.259 174.655 174.900 0.024 0.000 1.042 120 G CA 0.943 46.064 45.100 0.036 0.000 0.791 120 G HN 1.658 nan 8.290 nan 0.000 0.502 121 D N -0.602 119.823 120.400 0.042 0.000 2.354 121 D HA 0.375 5.015 4.640 -0.000 0.000 0.230 121 D C 1.480 177.652 176.300 -0.212 0.000 1.361 121 D CA 0.474 54.446 54.000 -0.046 0.000 0.992 121 D CB 0.465 41.251 40.800 -0.022 0.000 1.409 121 D HN 0.222 nan 8.370 nan 0.000 0.573 122 T N 0.314 114.647 114.554 -0.368 0.000 2.788 122 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 122 T C 1.827 176.133 174.700 -0.657 0.000 1.044 122 T CA 1.971 63.539 62.100 -0.886 0.000 1.139 122 T CB 0.003 68.562 68.868 -0.514 0.000 0.867 122 T HN 0.184 nan 8.240 nan 0.000 0.454 123 S N 1.021 116.543 115.700 -0.296 0.000 2.365 123 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 123 S C 2.189 176.730 174.600 -0.098 0.000 1.039 123 S CA 1.665 59.772 58.200 -0.156 0.000 1.033 123 S CB -0.464 62.686 63.200 -0.082 0.000 0.887 123 S HN 0.686 nan 8.310 nan 0.000 0.447 124 K N -0.373 119.980 120.400 -0.079 0.000 2.062 124 K HA -0.067 4.252 4.320 -0.000 0.000 0.205 124 K C 2.167 178.847 176.600 0.133 0.000 1.051 124 K CA 1.618 57.927 56.287 0.037 0.000 0.941 124 K CB -0.377 32.155 32.500 0.053 0.000 0.719 124 K HN 0.773 nan 8.250 nan 0.000 0.440 125 Y N -0.649 119.726 120.300 0.125 0.000 2.314 125 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 125 Y C 1.744 177.782 175.900 0.230 0.000 1.129 125 Y CA 0.155 58.371 58.100 0.192 0.000 1.201 125 Y CB -1.001 37.585 38.460 0.210 0.000 0.999 125 Y HN -0.295 nan 8.280 nan 0.000 0.541 126 V N 1.403 121.438 119.914 0.202 0.000 2.295 126 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 126 V C 2.132 178.403 176.094 0.295 0.000 1.049 126 V CA 2.371 64.827 62.300 0.259 0.000 1.024 126 V CB -0.690 31.175 31.823 0.070 0.000 0.648 126 V HN 0.325 nan 8.190 nan 0.000 0.447 127 D N -0.036 120.498 120.400 0.223 0.000 2.117 127 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 127 D C 2.471 178.966 176.300 0.325 0.000 0.987 127 D CA 1.636 55.812 54.000 0.293 0.000 0.829 127 D CB -0.221 40.714 40.800 0.224 0.000 0.961 127 D HN 0.369 nan 8.370 nan 0.000 0.460 128 S N -0.235 115.628 115.700 0.271 0.000 2.370 128 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 128 S C 1.732 176.474 174.600 0.236 0.000 1.033 128 S CA 0.708 59.041 58.200 0.222 0.000 1.011 128 S CB -0.381 62.974 63.200 0.259 0.000 0.852 128 S HN 0.487 nan 8.310 nan 0.000 0.457 129 W N 1.991 123.349 121.300 0.097 0.000 2.338 129 W HA -0.161 4.499 4.660 -0.000 0.000 0.304 129 W C 2.308 178.811 176.519 -0.027 0.000 1.212 129 W CA 1.091 58.451 57.345 0.024 0.000 1.264 129 W CB -0.643 28.859 29.460 0.069 0.000 1.142 129 W HN 0.430 nan 8.180 nan 0.000 0.512 130 G N 0.359 109.238 108.800 0.130 0.000 2.418 130 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.217 130 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.217 130 G C 1.618 176.387 174.900 -0.218 0.000 1.158 130 G CA 1.259 46.427 45.100 0.114 0.000 0.771 130 G HN 0.423 nan 8.290 nan 0.000 0.545 131 G N 0.884 109.385 108.800 -0.498 0.000 2.446 131 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 131 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 131 G C 1.714 176.330 174.900 -0.473 0.000 1.168 131 G CA 0.918 45.514 45.100 -0.839 0.000 0.771 131 G HN 0.336 nan 8.290 nan 0.000 0.551 132 L N 0.194 121.214 121.223 -0.339 0.000 2.131 132 L HA 0.042 4.381 4.340 -0.000 0.000 0.210 132 L C 3.016 179.565 176.870 -0.535 0.000 1.092 132 L CA 1.280 55.919 54.840 -0.335 0.000 0.759 132 L CB -0.365 41.515 42.059 -0.298 0.000 0.903 132 L HN 0.235 nan 8.230 nan 0.000 0.435 133 M N -1.479 117.685 119.600 -0.727 0.000 2.117 133 M HA -0.204 4.275 4.480 -0.000 0.000 0.262 133 M C 2.151 178.199 176.300 -0.419 0.000 1.065 133 M CA 1.462 56.300 55.300 -0.770 0.000 1.114 133 M CB -0.290 31.816 32.600 -0.824 0.000 1.361 133 M HN 0.072 nan 8.290 nan 0.000 0.408 134 K N 0.030 120.230 120.400 -0.333 0.000 2.057 134 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 134 K C 1.991 178.468 176.600 -0.206 0.000 1.050 134 K CA 1.212 57.364 56.287 -0.225 0.000 0.935 134 K CB -0.725 31.636 32.500 -0.233 0.000 0.715 134 K HN 0.234 nan 8.250 nan 0.000 0.439 135 V N 2.130 121.900 119.914 -0.240 0.000 2.282 135 V HA -0.293 3.826 4.120 -0.000 0.000 0.249 135 V C 2.597 178.597 176.094 -0.157 0.000 1.057 135 V CA 2.064 64.246 62.300 -0.197 0.000 1.032 135 V CB -0.461 31.242 31.823 -0.200 0.000 0.645 135 V HN 0.398 nan 8.190 nan 0.000 0.447 136 K N -0.030 120.266 120.400 -0.172 0.000 2.057 136 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 136 K C 2.243 178.793 176.600 -0.083 0.000 1.050 136 K CA 1.893 58.113 56.287 -0.111 0.000 0.935 136 K CB -0.185 32.244 32.500 -0.119 0.000 0.715 136 K HN 0.560 nan 8.250 nan 0.000 0.439 137 E N 0.344 120.482 120.200 -0.103 0.000 2.110 137 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 137 E C 1.043 177.609 176.600 -0.057 0.000 0.988 137 E CA 1.553 57.914 56.400 -0.063 0.000 0.804 137 E CB 0.060 29.723 29.700 -0.062 0.000 0.745 137 E HN 0.323 nan 8.360 nan 0.000 0.458 138 D N -1.042 119.314 120.400 -0.073 0.000 2.348 138 D HA -0.020 4.620 4.640 -0.000 0.000 0.216 138 D C 1.178 177.442 176.300 -0.059 0.000 0.970 138 D CA 1.098 55.059 54.000 -0.064 0.000 0.889 138 D CB 0.244 40.998 40.800 -0.076 0.000 0.912 138 D HN 0.433 nan 8.370 nan 0.000 0.524 139 G N 0.565 109.329 108.800 -0.060 0.000 2.159 139 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 139 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 139 G C 1.101 175.982 174.900 -0.032 0.000 0.977 139 G CA 0.288 45.354 45.100 -0.057 0.000 0.652 139 G HN 0.274 nan 8.290 nan 0.000 0.531 140 I N 0.810 121.352 120.570 -0.048 0.000 2.315 140 I HA 0.232 4.402 4.170 -0.000 0.000 0.248 140 I C 1.805 177.910 176.117 -0.019 0.000 1.117 140 I CA 1.706 62.976 61.300 -0.051 0.000 1.404 140 I CB -1.230 36.689 38.000 -0.135 0.000 1.071 140 I HN 0.665 nan 8.210 nan 0.000 0.419 141 A N 0.275 123.079 122.820 -0.026 0.000 2.356 141 A HA 0.508 4.828 4.320 -0.000 0.000 0.310 141 A C 1.057 178.679 177.584 0.063 0.000 1.075 141 A CA -0.629 51.434 52.037 0.042 0.000 0.746 141 A CB 1.258 20.278 19.000 0.034 0.000 1.221 141 A HN 0.089 nan 8.150 nan 0.000 0.443 142 R N 0.754 121.326 120.500 0.120 0.000 2.075 142 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 142 R C 0.021 176.375 176.300 0.089 0.000 1.126 142 R CA 1.325 57.476 56.100 0.085 0.000 0.963 142 R CB 0.007 30.378 30.300 0.119 0.000 0.858 142 R HN 0.621 nan 8.270 nan 0.000 0.435 143 S N 0.025 115.795 115.700 0.117 0.000 2.570 143 S HA 0.548 5.017 4.470 -0.000 0.000 0.286 143 S C -0.460 174.221 174.600 0.136 0.000 1.099 143 S CA -0.869 57.407 58.200 0.126 0.000 0.913 143 S CB 2.323 65.597 63.200 0.123 0.000 1.085 143 S HN 0.237 nan 8.310 nan 0.000 0.480 144 I N -0.939 119.724 120.570 0.155 0.000 2.689 144 I HA 1.044 5.214 4.170 -0.000 0.000 0.299 144 I C 0.119 176.445 176.117 0.348 0.000 1.059 144 I CA -0.752 60.644 61.300 0.161 0.000 1.055 144 I CB 1.932 39.874 38.000 -0.096 0.000 1.243 144 I HN 0.755 nan 8.210 nan 0.000 0.425 145 G N 3.039 112.047 108.800 0.347 0.000 2.650 145 G HA2 0.678 4.638 3.960 -0.000 0.000 0.310 145 G HA3 0.678 4.638 3.960 -0.000 0.000 0.310 145 G C -1.235 173.635 174.900 -0.050 0.000 1.270 145 G CA -0.146 45.077 45.100 0.204 0.000 0.810 145 G HN 1.161 nan 8.290 nan 0.000 0.493 146 V N -3.532 116.196 119.914 -0.311 0.000 3.130 146 V HA 0.851 4.971 4.120 -0.000 0.000 0.310 146 V C -0.617 175.291 176.094 -0.310 0.000 1.158 146 V CA -1.130 60.843 62.300 -0.543 0.000 1.029 146 V CB 1.301 32.293 31.823 -1.385 0.000 1.057 146 V HN 1.090 nan 8.190 nan 0.000 0.436 147 C N 2.409 121.584 119.300 -0.209 0.000 2.563 147 C HA 0.667 5.127 4.460 -0.000 0.000 0.314 147 C C 0.436 175.430 174.990 0.006 0.000 1.199 147 C CA -0.320 58.628 59.018 -0.117 0.000 1.564 147 C CB 0.736 28.336 27.740 -0.233 0.000 2.173 147 C HN 1.100 nan 8.230 nan 0.000 0.485 148 N N 0.125 118.829 118.700 0.006 0.000 2.747 148 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 148 N C -0.878 174.720 175.510 0.146 0.000 1.107 148 N CA 0.760 53.821 53.050 0.018 0.000 0.707 148 N CB -1.015 37.308 38.487 -0.273 0.000 1.054 148 N HN 0.648 nan 8.380 nan 0.000 0.555 149 F N 1.470 121.346 119.950 -0.123 0.000 2.420 149 F HA 0.473 5.000 4.527 -0.000 0.000 0.352 149 F C 1.763 177.511 175.800 -0.087 0.000 1.108 149 F CA -0.315 57.596 58.000 -0.149 0.000 1.162 149 F CB 0.856 39.707 39.000 -0.248 0.000 1.118 149 F HN 0.018 nan 8.300 nan 0.000 0.510 150 G N 1.462 110.254 108.800 -0.012 0.000 2.580 150 G HA2 0.426 4.385 3.960 -0.000 0.000 0.278 150 G HA3 0.426 4.385 3.960 -0.000 0.000 0.278 150 G C 0.804 175.728 174.900 0.040 0.000 1.212 150 G CA -0.135 44.973 45.100 0.013 0.000 0.939 150 G HN 0.845 nan 8.290 nan 0.000 0.513 151 A N -0.395 122.458 122.820 0.054 0.000 1.940 151 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 151 A C 2.150 179.790 177.584 0.094 0.000 1.176 151 A CA 2.241 54.334 52.037 0.094 0.000 0.631 151 A CB -0.441 18.606 19.000 0.079 0.000 0.814 151 A HN 0.623 nan 8.150 nan 0.000 0.446 152 E N 0.685 120.918 120.200 0.055 0.000 2.072 152 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 152 E C 1.567 178.201 176.600 0.057 0.000 0.985 152 E CA 1.309 57.742 56.400 0.056 0.000 0.801 152 E CB -0.243 29.481 29.700 0.039 0.000 0.750 152 E HN 0.601 nan 8.360 nan 0.000 0.452 153 D N 0.452 120.852 120.400 -0.000 0.000 2.117 153 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 153 D C 2.069 178.416 176.300 0.079 0.000 0.987 153 D CA 0.840 54.804 54.000 -0.060 0.000 0.829 153 D CB -0.193 40.264 40.800 -0.571 0.000 0.961 153 D HN 0.184 nan 8.370 nan 0.000 0.460 154 L N 0.655 121.924 121.223 0.076 0.000 2.017 154 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 154 L C 2.564 179.339 176.870 -0.158 0.000 1.073 154 L CA 1.121 55.913 54.840 -0.080 0.000 0.745 154 L CB -0.402 41.593 42.059 -0.107 0.000 0.894 154 L HN -0.037 nan 8.230 nan 0.000 0.432 155 E N 0.059 120.264 120.200 0.009 0.000 2.118 155 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 155 E C 1.984 178.601 176.600 0.028 0.000 0.992 155 E CA 2.040 58.481 56.400 0.068 0.000 0.804 155 E CB -0.157 29.629 29.700 0.144 0.000 0.741 155 E HN 0.313 nan 8.360 nan 0.000 0.458 156 T N 1.267 115.858 114.554 0.062 0.000 2.674 156 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 156 T C 1.974 176.714 174.700 0.068 0.000 1.039 156 T CA 1.790 63.943 62.100 0.087 0.000 1.150 156 T CB -0.496 68.479 68.868 0.178 0.000 0.864 156 T HN 0.485 nan 8.240 nan 0.000 0.427 157 I N 0.041 120.652 120.570 0.069 0.000 2.315 157 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 157 I C 2.248 178.334 176.117 -0.051 0.000 1.117 157 I CA 1.123 62.419 61.300 -0.007 0.000 1.404 157 I CB -0.825 37.007 38.000 -0.281 0.000 1.071 157 I HN 0.012 nan 8.210 nan 0.000 0.419 158 V N 1.257 121.090 119.914 -0.134 0.000 2.379 158 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 158 V C 2.776 178.809 176.094 -0.102 0.000 1.044 158 V CA 2.139 64.374 62.300 -0.108 0.000 1.036 158 V CB -0.662 31.007 31.823 -0.256 0.000 0.664 158 V HN 0.455 nan 8.190 nan 0.000 0.453 159 S N 0.255 115.901 115.700 -0.091 0.000 2.370 159 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 159 S C 1.856 176.244 174.600 -0.353 0.000 1.033 159 S CA 1.640 59.762 58.200 -0.130 0.000 1.011 159 S CB -0.301 62.883 63.200 -0.028 0.000 0.852 159 S HN 0.471 nan 8.310 nan 0.000 0.457 160 L N 0.640 121.716 121.223 -0.245 0.000 2.307 160 L HA 0.036 4.375 4.340 -0.000 0.000 0.211 160 L C 2.527 179.207 176.870 -0.317 0.000 1.099 160 L CA 1.369 56.067 54.840 -0.236 0.000 0.816 160 L CB -0.473 41.551 42.059 -0.058 0.000 0.952 160 L HN 0.454 nan 8.230 nan 0.000 0.455 161 T N -5.969 108.453 114.554 -0.220 0.000 2.971 161 T HA 0.013 4.363 4.350 -0.000 0.000 0.252 161 T C 0.588 175.376 174.700 0.146 0.000 1.022 161 T CA -0.139 61.982 62.100 0.035 0.000 0.980 161 T CB -0.007 69.058 68.868 0.328 0.000 1.044 161 T HN 0.215 nan 8.240 nan 0.000 0.501 162 Y N -0.128 120.306 120.300 0.223 0.000 4.079 162 Y HA -0.167 4.383 4.550 -0.000 0.000 0.223 162 Y C -0.041 176.004 175.900 0.240 0.000 1.155 162 Y CA 0.098 58.309 58.100 0.185 0.000 1.805 162 Y CB -2.924 35.617 38.460 0.136 0.000 1.571 162 Y HN 0.560 nan 8.280 nan 0.000 0.654 163 F N 0.518 120.627 119.950 0.265 0.000 2.499 163 F HA 0.574 5.101 4.527 -0.000 0.000 0.333 163 F C 0.171 176.196 175.800 0.375 0.000 1.138 163 F CA -0.742 57.430 58.000 0.288 0.000 0.945 163 F CB 1.120 40.260 39.000 0.234 0.000 1.181 163 F HN -0.144 nan 8.300 nan 0.000 0.435 164 T N 7.412 122.036 114.554 0.117 0.000 2.806 164 T HA 0.326 4.676 4.350 -0.000 0.000 0.290 164 T C -2.529 172.343 174.700 0.286 0.000 0.966 164 T CA -1.222 60.947 62.100 0.116 0.000 1.060 164 T CB 1.150 70.008 68.868 -0.016 0.000 0.927 164 T HN 0.301 nan 8.240 nan 0.000 0.485 165 P HA 0.139 nan 4.420 nan 0.000 0.267 165 P C 0.239 177.627 177.300 0.146 0.000 1.200 165 P CA -0.108 63.120 63.100 0.214 0.000 0.772 165 P CB 0.456 31.982 31.700 -0.289 0.000 0.855 166 A N 2.740 125.680 122.820 0.200 0.000 1.970 166 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 166 A C 0.723 178.332 177.584 0.043 0.000 1.170 166 A CA 1.435 53.532 52.037 0.101 0.000 0.645 166 A CB -0.147 18.921 19.000 0.114 0.000 0.816 166 A HN 0.422 nan 8.150 nan 0.000 0.447 167 V N 0.004 119.934 119.914 0.025 0.000 2.925 167 V HA 0.410 4.529 4.120 -0.000 0.000 0.311 167 V C -1.367 174.683 176.094 -0.073 0.000 1.104 167 V CA -0.940 61.352 62.300 -0.014 0.000 0.954 167 V CB 2.010 33.833 31.823 -0.001 0.000 1.022 167 V HN 0.406 nan 8.190 nan 0.000 0.427 168 N N 2.775 121.435 118.700 -0.067 0.000 2.531 168 N HA 0.265 5.005 4.740 -0.000 0.000 0.268 168 N C -0.777 174.713 175.510 -0.033 0.000 1.023 168 N CA -0.372 52.625 53.050 -0.088 0.000 0.896 168 N CB 1.715 40.157 38.487 -0.076 0.000 1.233 168 N HN 0.796 nan 8.380 nan 0.000 0.512 169 Q N 4.795 124.581 119.800 -0.023 0.000 2.322 169 Q HA 0.444 4.784 4.340 -0.000 0.000 0.256 169 Q C -0.597 175.489 176.000 0.143 0.000 0.960 169 Q CA -0.497 55.343 55.803 0.062 0.000 0.934 169 Q CB 0.416 29.180 28.738 0.043 0.000 1.200 169 Q HN 0.723 nan 8.270 nan 0.000 0.435 170 I N 0.085 120.718 120.570 0.104 0.000 2.769 170 I HA 0.517 4.687 4.170 -0.000 0.000 0.298 170 I C -0.570 175.250 176.117 -0.496 0.000 1.128 170 I CA -1.215 60.052 61.300 -0.054 0.000 1.031 170 I CB 2.029 39.992 38.000 -0.061 0.000 1.235 170 I HN 0.525 nan 8.210 nan 0.000 0.423 171 E N 4.674 124.338 120.200 -0.892 0.000 2.465 171 E HA 0.318 4.667 4.350 -0.000 0.000 0.260 171 E C -1.565 174.783 176.600 -0.419 0.000 0.980 171 E CA -0.012 55.817 56.400 -0.952 0.000 0.927 171 E CB 0.924 30.310 29.700 -0.524 0.000 0.934 171 E HN 0.640 nan 8.360 nan 0.000 0.459 172 L N 5.326 126.384 121.223 -0.275 0.000 2.588 172 L HA 0.400 4.739 4.340 -0.000 0.000 0.263 172 L C -1.636 175.256 176.870 0.036 0.000 0.935 172 L CA -0.492 54.240 54.840 -0.179 0.000 0.891 172 L CB 1.497 43.497 42.059 -0.099 0.000 1.318 172 L HN 0.891 nan 8.230 nan 0.000 0.409 173 H N 1.542 120.744 119.070 0.220 0.000 2.917 173 H HA 0.436 4.992 4.556 -0.000 0.000 0.299 173 H C -2.891 172.474 175.328 0.061 0.000 1.418 173 H CA -1.522 54.666 56.048 0.233 0.000 1.138 173 H CB 0.489 30.330 29.762 0.131 0.000 1.830 173 H HN 0.063 nan 8.280 nan 0.000 0.514 174 P HA -0.074 nan 4.420 nan 0.000 0.221 174 P C 1.061 178.313 177.300 -0.081 0.000 1.145 174 P CA 1.259 64.087 63.100 -0.452 0.000 0.795 174 P CB 0.273 31.524 31.700 -0.748 0.000 0.775 175 L N -2.332 119.009 121.223 0.197 0.000 2.418 175 L HA 0.041 4.381 4.340 -0.000 0.000 0.218 175 L C 0.937 177.824 176.870 0.027 0.000 1.125 175 L CA 0.426 55.355 54.840 0.149 0.000 0.835 175 L CB -0.075 42.130 42.059 0.244 0.000 0.953 175 L HN -0.004 nan 8.230 nan 0.000 0.454 176 L N 0.573 121.688 121.223 -0.179 0.000 2.470 176 L HA 0.219 4.558 4.340 -0.000 0.000 0.256 176 L C 0.538 177.285 176.870 -0.206 0.000 1.357 176 L CA -0.166 54.508 54.840 -0.277 0.000 0.902 176 L CB 0.386 42.162 42.059 -0.473 0.000 1.121 176 L HN -0.008 nan 8.230 nan 0.000 0.507 177 N N 0.180 118.877 118.700 -0.006 0.000 2.463 177 N HA -0.066 4.673 4.740 -0.000 0.000 0.181 177 N C 0.206 175.733 175.510 0.028 0.000 1.078 177 N CA 0.364 53.504 53.050 0.150 0.000 0.902 177 N CB -0.027 38.661 38.487 0.335 0.000 0.970 177 N HN 0.497 nan 8.380 nan 0.000 0.451 178 Q N -1.698 118.087 119.800 -0.025 0.000 2.481 178 Q HA -0.254 4.086 4.340 -0.000 0.000 0.272 178 Q C 1.001 176.982 176.000 -0.031 0.000 1.157 178 Q CA 0.805 56.583 55.803 -0.041 0.000 0.935 178 Q CB -2.239 26.459 28.738 -0.066 0.000 1.338 178 Q HN 0.669 nan 8.270 nan 0.000 0.494 179 A N 0.323 123.135 122.820 -0.014 0.000 1.892 179 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 179 A C 2.237 179.808 177.584 -0.022 0.000 1.188 179 A CA 2.492 54.518 52.037 -0.019 0.000 0.631 179 A CB -0.545 18.455 19.000 -0.001 0.000 0.822 179 A HN 0.723 nan 8.150 nan 0.000 0.447 180 A N -0.918 121.894 122.820 -0.015 0.000 1.877 180 A HA -0.011 4.308 4.320 -0.000 0.000 0.216 180 A C 2.129 179.707 177.584 -0.011 0.000 1.186 180 A CA 1.766 53.796 52.037 -0.012 0.000 0.620 180 A CB -0.604 18.392 19.000 -0.007 0.000 0.822 180 A HN 0.644 nan 8.150 nan 0.000 0.443 181 L N -0.260 120.958 121.223 -0.010 0.000 2.141 181 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 181 L C 2.388 179.255 176.870 -0.006 0.000 1.094 181 L CA 1.579 56.419 54.840 0.001 0.000 0.763 181 L CB -0.645 41.414 42.059 -0.001 0.000 0.908 181 L HN 0.329 nan 8.230 nan 0.000 0.437 182 R N -0.579 119.905 120.500 -0.027 0.000 2.105 182 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 182 R C 2.209 178.490 176.300 -0.032 0.000 1.135 182 R CA 1.711 57.788 56.100 -0.038 0.000 0.967 182 R CB -0.256 30.004 30.300 -0.065 0.000 0.861 182 R HN 0.505 nan 8.270 nan 0.000 0.442 183 E N 0.141 120.322 120.200 -0.032 0.000 2.072 183 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 183 E C 1.905 178.478 176.600 -0.045 0.000 0.985 183 E CA 1.056 57.432 56.400 -0.039 0.000 0.801 183 E CB 0.230 29.906 29.700 -0.039 0.000 0.750 183 E HN 0.085 nan 8.360 nan 0.000 0.452 184 V N 1.919 121.817 119.914 -0.026 0.000 2.295 184 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 184 V C 2.032 178.154 176.094 0.046 0.000 1.049 184 V CA 1.888 64.177 62.300 -0.019 0.000 1.024 184 V CB -0.693 31.160 31.823 0.049 0.000 0.648 184 V HN 0.311 nan 8.190 nan 0.000 0.447 185 N N 0.770 119.514 118.700 0.073 0.000 2.036 185 N HA -0.184 4.555 4.740 -0.000 0.000 0.195 185 N C 1.897 177.446 175.510 0.065 0.000 1.037 185 N CA 1.966 55.072 53.050 0.094 0.000 0.855 185 N CB -0.716 37.791 38.487 0.034 0.000 1.033 185 N HN 0.501 nan 8.380 nan 0.000 0.423 186 A N 0.461 123.285 122.820 0.006 0.000 1.933 186 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 186 A C 2.386 179.955 177.584 -0.026 0.000 1.175 186 A CA 1.940 53.969 52.037 -0.013 0.000 0.628 186 A CB -1.204 17.776 19.000 -0.033 0.000 0.814 186 A HN 0.382 nan 8.150 nan 0.000 0.444 187 G N -1.984 106.771 108.800 -0.076 0.000 2.432 187 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 187 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 187 G C 1.226 176.031 174.900 -0.158 0.000 1.135 187 G CA 1.117 46.123 45.100 -0.156 0.000 0.767 187 G HN 0.567 nan 8.290 nan 0.000 0.550 188 Y N 0.142 120.433 120.300 -0.015 0.000 2.466 188 Y HA 0.189 4.739 4.550 -0.000 0.000 0.272 188 Y C 1.029 176.918 175.900 -0.018 0.000 1.169 188 Y CA -0.433 57.659 58.100 -0.013 0.000 1.285 188 Y CB 0.132 38.583 38.460 -0.016 0.000 1.078 188 Y HN 0.123 nan 8.280 nan 0.000 0.523 189 N N 0.227 118.989 118.700 0.103 0.000 2.754 189 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 189 N C -0.937 174.602 175.510 0.049 0.000 1.093 189 N CA 0.753 53.834 53.050 0.052 0.000 0.699 189 N CB -1.799 36.708 38.487 0.034 0.000 1.016 189 N HN 0.323 nan 8.380 nan 0.000 0.552 190 I N 0.072 120.680 120.570 0.063 0.000 2.359 190 I HA 0.250 4.420 4.170 -0.000 0.000 0.294 190 I C 0.772 176.896 176.117 0.012 0.000 0.987 190 I CA -0.966 60.353 61.300 0.033 0.000 1.225 190 I CB 1.526 39.544 38.000 0.028 0.000 1.366 190 I HN -0.254 nan 8.210 nan 0.000 0.466 191 V N 5.338 125.251 119.914 -0.001 0.000 2.572 191 V HA 0.064 4.183 4.120 -0.000 0.000 0.291 191 V C 0.513 176.596 176.094 -0.017 0.000 1.039 191 V CA 0.035 62.327 62.300 -0.013 0.000 1.055 191 V CB 1.134 32.949 31.823 -0.014 0.000 0.969 191 V HN 0.730 nan 8.190 nan 0.000 0.482 192 T N 5.528 120.067 114.554 -0.026 0.000 2.780 192 T HA 0.239 4.589 4.350 -0.000 0.000 0.294 192 T C -0.043 174.644 174.700 -0.023 0.000 0.949 192 T CA -0.142 61.940 62.100 -0.030 0.000 1.074 192 T CB 0.485 69.324 68.868 -0.048 0.000 0.910 192 T HN 0.769 nan 8.240 nan 0.000 0.501 193 E N 1.977 122.175 120.200 -0.003 0.000 2.113 193 E HA 0.540 4.889 4.350 -0.000 0.000 0.273 193 E C -0.700 175.928 176.600 0.048 0.000 0.924 193 E CA -0.742 55.673 56.400 0.025 0.000 0.764 193 E CB 0.778 30.503 29.700 0.041 0.000 1.104 193 E HN 0.736 nan 8.360 nan 0.000 0.406 194 A N 4.381 127.222 122.820 0.036 0.000 2.328 194 A HA 0.408 4.728 4.320 -0.000 0.000 0.284 194 A C -1.004 176.660 177.584 0.134 0.000 1.160 194 A CA -0.381 51.674 52.037 0.030 0.000 0.818 194 A CB -0.003 19.001 19.000 0.008 0.000 1.087 194 A HN 0.646 nan 8.150 nan 0.000 0.504 195 Y N -0.156 120.187 120.300 0.070 0.000 2.587 195 Y HA 0.646 5.196 4.550 -0.001 0.000 0.337 195 Y C 0.805 176.795 175.900 0.150 0.000 1.065 195 Y CA -1.178 56.979 58.100 0.095 0.000 1.126 195 Y CB 0.824 39.331 38.460 0.079 0.000 1.279 195 Y HN 1.530 nan 8.280 nan 0.000 0.489 196 G N 2.136 111.162 108.800 0.377 0.000 2.323 196 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.292 196 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.292 196 G C -1.590 173.443 174.900 0.221 0.000 1.040 196 G CA 0.063 45.329 45.100 0.276 0.000 0.942 196 G HN 0.694 nan 8.290 nan 0.000 0.506 197 P HA -0.002 nan 4.420 nan 0.000 0.226 197 P C 1.630 179.007 177.300 0.128 0.000 1.153 197 P CA 0.673 63.895 63.100 0.202 0.000 0.777 197 P CB 0.136 31.938 31.700 0.171 0.000 0.794 198 L N -1.584 119.662 121.223 0.038 0.000 2.640 198 L HA 0.328 4.668 4.340 -0.000 0.000 0.230 198 L C 1.103 177.852 176.870 -0.201 0.000 1.123 198 L CA 0.298 55.107 54.840 -0.051 0.000 0.900 198 L CB -0.902 41.132 42.059 -0.041 0.000 1.146 198 L HN 0.012 nan 8.230 nan 0.000 0.484 199 G N 1.726 110.356 108.800 -0.283 0.000 2.371 199 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.299 199 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.299 199 G C 0.832 175.194 174.900 -0.896 0.000 1.014 199 G CA 0.711 45.373 45.100 -0.730 0.000 1.097 199 G HN 0.883 nan 8.290 nan 0.000 0.512 200 V N -3.712 115.930 119.914 -0.453 0.000 3.883 200 V HA -0.083 4.037 4.120 -0.000 0.000 0.217 200 V C 2.174 178.112 176.094 -0.261 0.000 0.472 200 V CA 2.225 64.342 62.300 -0.304 0.000 0.955 200 V CB -1.582 30.071 31.823 -0.283 0.000 1.038 200 V HN 2.713 nan 8.190 nan 0.000 1.215 201 G N -0.178 108.479 108.800 -0.237 0.000 2.199 201 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.254 201 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.254 201 G C 0.758 175.553 174.900 -0.177 0.000 0.982 201 G CA 0.860 45.862 45.100 -0.162 0.000 0.632 201 G HN 0.910 nan 8.290 nan 0.000 0.529 202 R N -0.121 120.210 120.500 -0.281 0.000 2.148 202 R HA 0.203 4.543 4.340 -0.000 0.000 0.227 202 R C 2.356 178.582 176.300 -0.123 0.000 1.103 202 R CA 1.243 57.214 56.100 -0.216 0.000 0.983 202 R CB -0.264 29.846 30.300 -0.316 0.000 0.874 202 R HN 0.501 nan 8.270 nan 0.000 0.451 203 L N 0.581 121.716 121.223 -0.148 0.000 2.478 203 L HA -0.029 4.311 4.340 -0.000 0.000 0.223 203 L C 1.892 178.751 176.870 -0.018 0.000 1.140 203 L CA 0.373 55.179 54.840 -0.055 0.000 0.842 203 L CB -0.207 41.790 42.059 -0.103 0.000 0.953 203 L HN 0.198 nan 8.230 nan 0.000 0.452 204 L N 0.539 121.737 121.223 -0.042 0.000 2.265 204 L HA -0.181 4.158 4.340 -0.000 0.000 0.215 204 L C 1.398 178.265 176.870 -0.005 0.000 1.117 204 L CA 1.050 55.876 54.840 -0.024 0.000 0.782 204 L CB -0.415 41.623 42.059 -0.034 0.000 0.914 204 L HN 0.460 nan 8.230 nan 0.000 0.441 205 D N -3.656 116.744 120.400 -0.000 0.000 2.440 205 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 205 D C 0.826 177.133 176.300 0.012 0.000 1.150 205 D CA -0.389 53.610 54.000 -0.001 0.000 0.832 205 D CB -0.391 40.396 40.800 -0.021 0.000 0.992 205 D HN 0.095 nan 8.370 nan 0.000 0.502 206 H N 2.320 121.364 119.070 -0.043 0.000 3.004 206 H HA 0.028 4.584 4.556 -0.000 0.000 0.316 206 H C -1.347 173.959 175.328 -0.036 0.000 1.014 206 H CA -0.798 55.227 56.048 -0.039 0.000 1.454 206 H CB 1.469 31.201 29.762 -0.050 0.000 1.472 206 H HN -0.057 nan 8.280 nan 0.000 0.571 207 P HA -0.125 nan 4.420 nan 0.000 0.218 207 P C 1.084 178.443 177.300 0.098 0.000 1.149 207 P CA 1.558 64.648 63.100 -0.017 0.000 0.817 207 P CB 0.093 31.733 31.700 -0.100 0.000 0.785 208 A N -0.089 122.901 122.820 0.283 0.000 1.930 208 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 208 A C 2.433 180.067 177.584 0.082 0.000 1.175 208 A CA 1.557 53.696 52.037 0.171 0.000 0.627 208 A CB -1.525 17.571 19.000 0.160 0.000 0.815 208 A HN 0.060 nan 8.150 nan 0.000 0.443 209 V N 0.564 120.535 119.914 0.094 0.000 2.307 209 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 209 V C 3.021 179.132 176.094 0.030 0.000 1.045 209 V CA 2.405 64.711 62.300 0.010 0.000 1.024 209 V CB -1.405 30.406 31.823 -0.020 0.000 0.651 209 V HN 0.826 nan 8.190 nan 0.000 0.449 210 T N -0.944 113.635 114.554 0.042 0.000 2.867 210 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 210 T C 1.921 176.632 174.700 0.019 0.000 1.057 210 T CA 1.421 63.533 62.100 0.021 0.000 1.136 210 T CB -0.429 68.446 68.868 0.011 0.000 0.874 210 T HN 0.439 nan 8.240 nan 0.000 0.466 211 A N 1.623 124.459 122.820 0.027 0.000 1.902 211 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 211 A C 2.384 179.988 177.584 0.033 0.000 1.181 211 A CA 1.439 53.490 52.037 0.022 0.000 0.623 211 A CB -0.810 18.204 19.000 0.024 0.000 0.818 211 A HN 0.603 nan 8.150 nan 0.000 0.443 212 I N -0.425 120.177 120.570 0.053 0.000 2.315 212 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 212 I C 2.951 179.145 176.117 0.129 0.000 1.117 212 I CA 0.866 62.230 61.300 0.107 0.000 1.404 212 I CB -0.326 37.742 38.000 0.113 0.000 1.071 212 I HN 0.348 nan 8.210 nan 0.000 0.419 213 A N 0.700 123.554 122.820 0.058 0.000 1.877 213 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 213 A C 2.212 179.798 177.584 0.003 0.000 1.186 213 A CA 1.818 53.861 52.037 0.011 0.000 0.620 213 A CB -0.631 18.361 19.000 -0.014 0.000 0.822 213 A HN 0.432 nan 8.150 nan 0.000 0.443 214 E N -0.341 119.860 120.200 0.002 0.000 2.110 214 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 214 E C 2.279 178.866 176.600 -0.023 0.000 0.988 214 E CA 0.876 57.268 56.400 -0.013 0.000 0.804 214 E CB -0.290 29.403 29.700 -0.011 0.000 0.745 214 E HN 0.631 nan 8.360 nan 0.000 0.458 215 A N 1.040 123.849 122.820 -0.018 0.000 1.902 215 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 215 A C 1.772 179.260 177.584 -0.160 0.000 1.181 215 A CA 1.338 53.327 52.037 -0.080 0.000 0.623 215 A CB -0.512 18.439 19.000 -0.081 0.000 0.818 215 A HN 0.289 nan 8.150 nan 0.000 0.443 216 H N -1.447 117.577 119.070 -0.078 0.000 2.551 216 H HA 0.189 4.745 4.556 -0.000 0.000 0.266 216 H C 1.585 176.810 175.328 -0.171 0.000 0.964 216 H CA 0.649 56.618 56.048 -0.131 0.000 1.180 216 H CB 0.083 29.703 29.762 -0.236 0.000 1.408 216 H HN 0.632 nan 8.280 nan 0.000 0.563 217 G N 1.746 110.519 108.800 -0.045 0.000 2.221 217 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.265 217 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.265 217 G C 0.168 174.988 174.900 -0.133 0.000 1.041 217 G CA 0.156 45.213 45.100 -0.072 0.000 0.807 217 G HN 0.192 nan 8.290 nan 0.000 0.502 218 R N -0.726 119.664 120.500 -0.184 0.000 2.960 218 R HA 0.770 5.110 4.340 -0.000 0.000 0.249 218 R C 0.728 176.939 176.300 -0.148 0.000 1.192 218 R CA 0.024 55.961 56.100 -0.272 0.000 1.035 218 R CB 0.146 30.052 30.300 -0.657 0.000 1.234 218 R HN 0.485 nan 8.270 nan 0.000 0.493 219 T N -2.517 111.970 114.554 -0.112 0.000 2.874 219 T HA 0.378 4.728 4.350 -0.000 0.000 0.281 219 T C 1.395 176.079 174.700 -0.027 0.000 0.994 219 T CA -0.106 61.965 62.100 -0.048 0.000 1.015 219 T CB 1.360 70.216 68.868 -0.021 0.000 1.028 219 T HN 0.526 nan 8.240 nan 0.000 0.523 220 A N 1.465 124.278 122.820 -0.011 0.000 1.908 220 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 220 A C 2.650 180.243 177.584 0.014 0.000 1.181 220 A CA 2.055 54.092 52.037 0.000 0.000 0.627 220 A CB -1.592 17.407 19.000 -0.003 0.000 0.818 220 A HN 1.288 nan 8.150 nan 0.000 0.445 221 A N -0.875 121.955 122.820 0.016 0.000 1.902 221 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 221 A C 2.126 179.746 177.584 0.060 0.000 1.181 221 A CA 1.739 53.794 52.037 0.031 0.000 0.623 221 A CB -0.616 18.401 19.000 0.028 0.000 0.818 221 A HN 0.661 nan 8.150 nan 0.000 0.443 222 Q N -0.595 119.247 119.800 0.071 0.000 2.124 222 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 222 Q C 2.148 178.291 176.000 0.239 0.000 0.977 222 Q CA 1.636 57.531 55.803 0.154 0.000 0.850 222 Q CB -0.355 28.479 28.738 0.159 0.000 0.901 222 Q HN 0.506 nan 8.270 nan 0.000 0.429 223 V N 0.977 120.991 119.914 0.166 0.000 2.295 223 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 223 V C 2.169 178.350 176.094 0.144 0.000 1.049 223 V CA 1.561 63.964 62.300 0.173 0.000 1.024 223 V CB -0.459 31.414 31.823 0.084 0.000 0.648 223 V HN 0.343 nan 8.190 nan 0.000 0.447 224 L N -0.850 120.429 121.223 0.093 0.000 2.083 224 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 224 L C 2.329 179.320 176.870 0.201 0.000 1.083 224 L CA 1.497 56.402 54.840 0.109 0.000 0.752 224 L CB -0.437 41.651 42.059 0.049 0.000 0.899 224 L HN 0.304 nan 8.230 nan 0.000 0.433 225 L N -1.084 120.211 121.223 0.119 0.000 2.072 225 L HA -0.138 4.201 4.340 -0.000 0.000 0.205 225 L C 2.737 179.603 176.870 -0.007 0.000 1.079 225 L CA 0.634 55.513 54.840 0.064 0.000 0.752 225 L CB -0.419 41.647 42.059 0.011 0.000 0.906 225 L HN 0.157 nan 8.230 nan 0.000 0.436 226 R N 0.031 120.505 120.500 -0.043 0.000 2.081 226 R HA -0.246 4.094 4.340 -0.000 0.000 0.235 226 R C 2.074 178.338 176.300 -0.059 0.000 1.131 226 R CA 1.685 57.666 56.100 -0.198 0.000 0.960 226 R CB -0.870 29.189 30.300 -0.402 0.000 0.856 226 R HN 0.438 nan 8.270 nan 0.000 0.436 227 W N 0.128 121.364 121.300 -0.106 0.000 2.335 227 W HA -0.184 4.476 4.660 0.000 0.000 0.311 227 W C 2.374 178.852 176.519 -0.068 0.000 1.213 227 W CA 2.149 59.452 57.345 -0.070 0.000 1.274 227 W CB -0.934 28.506 29.460 -0.033 0.000 1.148 227 W HN 0.121 nan 8.180 nan 0.000 0.498 228 S N 0.237 115.917 115.700 -0.033 0.000 2.368 228 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 228 S C 1.902 176.342 174.600 -0.267 0.000 1.030 228 S CA 1.847 59.873 58.200 -0.290 0.000 0.999 228 S CB -0.576 62.618 63.200 -0.011 0.000 0.844 228 S HN 0.342 nan 8.310 nan 0.000 0.459 229 I N 1.172 121.637 120.570 -0.175 0.000 2.208 229 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 229 I C 2.613 178.623 176.117 -0.178 0.000 1.097 229 I CA 1.388 62.595 61.300 -0.156 0.000 1.363 229 I CB -0.322 37.570 38.000 -0.180 0.000 1.051 229 I HN 0.395 nan 8.210 nan 0.000 0.413 230 Q N 0.150 119.817 119.800 -0.222 0.000 2.369 230 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 230 Q C 2.180 178.031 176.000 -0.250 0.000 0.963 230 Q CA 0.803 56.485 55.803 -0.203 0.000 0.894 230 Q CB 0.091 28.730 28.738 -0.165 0.000 0.965 230 Q HN 0.570 nan 8.270 nan 0.000 0.475 231 L N -0.919 120.076 121.223 -0.380 0.000 2.465 231 L HA 0.005 4.344 4.340 -0.000 0.000 0.224 231 L C 1.231 177.962 176.870 -0.232 0.000 1.145 231 L CA 0.734 55.351 54.840 -0.372 0.000 0.834 231 L CB -0.147 41.572 42.059 -0.567 0.000 0.944 231 L HN 0.440 nan 8.230 nan 0.000 0.451 232 G N -0.588 108.102 108.800 -0.184 0.000 2.159 232 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 232 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 232 G C 0.049 174.886 174.900 -0.106 0.000 0.986 232 G CA -0.314 44.714 45.100 -0.121 0.000 0.651 232 G HN 0.330 nan 8.290 nan 0.000 0.523 233 N N 0.009 118.631 118.700 -0.131 0.000 2.513 233 N HA 0.438 5.177 4.740 -0.000 0.000 0.274 233 N C 0.458 175.937 175.510 -0.052 0.000 1.189 233 N CA -0.186 52.808 53.050 -0.093 0.000 0.975 233 N CB 1.628 40.048 38.487 -0.112 0.000 1.157 233 N HN 0.087 nan 8.380 nan 0.000 0.465 234 V N 1.624 121.521 119.914 -0.027 0.000 2.530 234 V HA 0.156 4.275 4.120 -0.000 0.000 0.282 234 V C 0.219 176.326 176.094 0.021 0.000 1.048 234 V CA -0.452 61.848 62.300 0.000 0.000 0.997 234 V CB 1.163 32.987 31.823 0.001 0.000 0.987 234 V HN 0.278 nan 8.190 nan 0.000 0.477 235 V N 6.356 126.295 119.914 0.041 0.000 2.357 235 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 235 V C -0.185 175.972 176.094 0.104 0.000 1.018 235 V CA -0.571 61.768 62.300 0.064 0.000 0.841 235 V CB 1.607 33.456 31.823 0.043 0.000 0.991 235 V HN 0.568 nan 8.190 nan 0.000 0.437 236 I N 5.002 125.651 120.570 0.132 0.000 2.307 236 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 236 I C 0.636 176.850 176.117 0.161 0.000 1.021 236 I CA 0.300 61.692 61.300 0.154 0.000 1.224 236 I CB 1.181 39.274 38.000 0.156 0.000 1.376 236 I HN 0.760 nan 8.210 nan 0.000 0.470 237 S N 7.400 123.198 115.700 0.163 0.000 2.739 237 S HA 0.865 5.335 4.470 -0.000 0.000 0.306 237 S C -0.362 174.296 174.600 0.098 0.000 1.115 237 S CA -0.879 57.403 58.200 0.138 0.000 0.985 237 S CB 3.113 66.400 63.200 0.146 0.000 1.133 237 S HN 0.670 nan 8.310 nan 0.000 0.541 238 R N -0.219 120.317 120.500 0.060 0.000 2.626 238 R HA 0.632 4.972 4.340 -0.000 0.000 0.274 238 R C -1.673 174.627 176.300 0.001 0.000 1.031 238 R CA -0.219 55.887 56.100 0.009 0.000 0.898 238 R CB 1.988 32.281 30.300 -0.011 0.000 1.222 238 R HN 0.864 nan 8.270 nan 0.000 0.455 239 S N 1.519 117.204 115.700 -0.024 0.000 2.556 239 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 239 S C -0.451 174.124 174.600 -0.041 0.000 1.135 239 S CA 0.022 58.208 58.200 -0.022 0.000 0.858 239 S CB 1.897 65.096 63.200 -0.002 0.000 1.114 239 S HN 0.727 nan 8.310 nan 0.000 0.468 240 A N 2.487 125.287 122.820 -0.032 0.000 2.308 240 A HA 0.332 4.652 4.320 -0.000 0.000 0.217 240 A C 0.639 178.207 177.584 -0.026 0.000 1.216 240 A CA -0.086 51.930 52.037 -0.034 0.000 0.864 240 A CB -0.361 18.621 19.000 -0.029 0.000 0.902 240 A HN 0.702 nan 8.150 nan 0.000 0.499 241 N N 0.292 118.981 118.700 -0.019 0.000 2.424 241 N HA 0.248 4.988 4.740 -0.000 0.000 0.271 241 N C -2.399 173.109 175.510 -0.004 0.000 0.985 241 N CA -1.668 51.376 53.050 -0.009 0.000 0.921 241 N CB 1.910 40.396 38.487 -0.002 0.000 1.149 241 N HN -0.178 nan 8.380 nan 0.000 0.492 242 P HA -0.129 nan 4.420 nan 0.000 0.216 242 P C 0.864 178.181 177.300 0.029 0.000 1.153 242 P CA 1.186 64.290 63.100 0.007 0.000 0.858 242 P CB 0.489 32.194 31.700 0.008 0.000 0.789 243 E N -0.638 119.578 120.200 0.027 0.000 2.072 243 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 243 E C 2.124 178.753 176.600 0.048 0.000 0.982 243 E CA 0.998 57.421 56.400 0.037 0.000 0.803 243 E CB -0.399 29.317 29.700 0.027 0.000 0.755 243 E HN 0.300 nan 8.360 nan 0.000 0.453 244 R N 0.241 120.764 120.500 0.038 0.000 2.115 244 R HA 0.007 4.347 4.340 -0.000 0.000 0.230 244 R C 2.554 178.900 176.300 0.075 0.000 1.111 244 R CA 0.678 56.806 56.100 0.046 0.000 0.976 244 R CB -0.304 30.013 30.300 0.027 0.000 0.870 244 R HN 0.166 nan 8.270 nan 0.000 0.445 245 I N 0.862 121.473 120.570 0.067 0.000 2.127 245 I HA -0.318 3.851 4.170 -0.000 0.000 0.241 245 I C 2.631 178.898 176.117 0.249 0.000 1.075 245 I CA 1.535 62.897 61.300 0.103 0.000 1.334 245 I CB -0.421 37.565 38.000 -0.023 0.000 1.040 245 I HN 0.188 nan 8.210 nan 0.000 0.405 246 A N 0.460 123.390 122.820 0.183 0.000 1.940 246 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 246 A C 2.478 180.149 177.584 0.145 0.000 1.176 246 A CA 2.261 54.410 52.037 0.188 0.000 0.631 246 A CB -0.906 18.166 19.000 0.120 0.000 0.814 246 A HN 0.553 nan 8.150 nan 0.000 0.446 247 S N 0.269 116.037 115.700 0.113 0.000 2.423 247 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 247 S C 1.543 176.199 174.600 0.093 0.000 1.014 247 S CA 1.362 59.614 58.200 0.087 0.000 0.965 247 S CB -0.589 62.649 63.200 0.063 0.000 0.785 247 S HN 0.545 nan 8.310 nan 0.000 0.495 248 N N 1.201 119.979 118.700 0.130 0.000 2.396 248 N HA 0.109 4.849 4.740 -0.000 0.000 0.180 248 N C 1.345 176.898 175.510 0.072 0.000 1.028 248 N CA 0.552 53.678 53.050 0.127 0.000 0.893 248 N CB -0.496 38.108 38.487 0.195 0.000 0.967 248 N HN 0.381 nan 8.380 nan 0.000 0.440 249 L N 0.642 121.893 121.223 0.046 0.000 2.418 249 L HA 0.074 4.414 4.340 -0.000 0.000 0.218 249 L C 0.230 177.124 176.870 0.041 0.000 1.125 249 L CA 1.017 55.806 54.840 -0.086 0.000 0.835 249 L CB -0.124 41.802 42.059 -0.222 0.000 0.953 249 L HN -0.133 nan 8.230 nan 0.000 0.454 250 D N -0.400 120.032 120.400 0.054 0.000 2.845 250 D HA 0.103 4.743 4.640 -0.000 0.000 0.235 250 D C 0.533 176.860 176.300 0.046 0.000 1.158 250 D CA 0.269 54.322 54.000 0.088 0.000 0.990 250 D CB -0.025 40.832 40.800 0.095 0.000 1.094 250 D HN 0.138 nan 8.370 nan 0.000 0.486 251 V N -0.918 118.894 119.914 -0.170 0.000 2.991 251 V HA 0.397 4.517 4.120 -0.000 0.000 0.355 251 V C 0.279 175.842 176.094 -0.886 0.000 1.384 251 V CA -0.443 61.592 62.300 -0.441 0.000 1.171 251 V CB -1.039 30.477 31.823 -0.512 0.000 1.190 251 V HN 0.055 nan 8.190 nan 0.000 0.540 252 F N 1.005 120.901 119.950 -0.091 0.000 2.688 252 F HA 0.595 5.122 4.527 -0.000 0.000 0.310 252 F C 2.054 177.820 175.800 -0.058 0.000 1.098 252 F CA 0.403 58.332 58.000 -0.119 0.000 1.228 252 F CB 0.673 39.623 39.000 -0.082 0.000 1.042 252 F HN 0.270 nan 8.300 nan 0.000 0.557 253 G N 0.038 108.920 108.800 0.138 0.000 3.042 253 G HA2 0.212 4.171 3.960 -0.000 0.000 0.212 253 G HA3 0.212 4.171 3.960 -0.000 0.000 0.212 253 G C 0.060 175.130 174.900 0.284 0.000 1.166 253 G CA 0.255 45.481 45.100 0.211 0.000 0.767 253 G HN 0.310 nan 8.290 nan 0.000 0.546 254 F N -1.944 118.006 119.950 -0.000 0.000 2.711 254 F HA 0.829 5.356 4.527 -0.000 0.000 0.313 254 F C -1.300 174.472 175.800 -0.047 0.000 1.141 254 F CA -1.791 56.205 58.000 -0.007 0.000 0.941 254 F CB 1.592 40.577 39.000 -0.026 0.000 1.349 254 F HN -0.098 nan 8.300 nan 0.000 0.464 255 E N 1.436 121.617 120.200 -0.032 0.000 2.272 255 E HA 0.542 4.892 4.350 -0.000 0.000 0.269 255 E C -1.598 175.027 176.600 0.043 0.000 0.877 255 E CA -0.672 55.654 56.400 -0.124 0.000 0.755 255 E CB 1.974 31.665 29.700 -0.015 0.000 1.192 255 E HN 0.786 nan 8.360 nan 0.000 0.422 256 L N 3.105 124.313 121.223 -0.024 0.000 2.426 256 L HA 0.277 4.616 4.340 -0.000 0.000 0.271 256 L C 0.882 177.848 176.870 0.161 0.000 1.169 256 L CA -0.382 54.528 54.840 0.117 0.000 0.836 256 L CB 0.547 42.675 42.059 0.116 0.000 1.112 256 L HN 0.702 nan 8.230 nan 0.000 0.465 257 T N -0.722 113.967 114.554 0.226 0.000 2.788 257 T HA 0.292 4.642 4.350 -0.000 0.000 0.287 257 T C 1.187 175.954 174.700 0.111 0.000 1.007 257 T CA -0.167 62.020 62.100 0.146 0.000 1.005 257 T CB 1.410 70.356 68.868 0.130 0.000 1.012 257 T HN 0.653 nan 8.240 nan 0.000 0.530 258 A N 0.857 123.724 122.820 0.078 0.000 1.933 258 A HA -0.083 4.236 4.320 -0.000 0.000 0.218 258 A C 2.039 179.668 177.584 0.075 0.000 1.175 258 A CA 1.765 53.842 52.037 0.067 0.000 0.628 258 A CB -1.117 17.910 19.000 0.046 0.000 0.814 258 A HN 0.909 nan 8.150 nan 0.000 0.444 259 D N -0.248 120.194 120.400 0.070 0.000 2.104 259 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 259 D C 1.985 178.332 176.300 0.079 0.000 0.994 259 D CA 1.663 55.701 54.000 0.063 0.000 0.830 259 D CB -0.318 40.513 40.800 0.052 0.000 0.959 259 D HN 0.677 nan 8.370 nan 0.000 0.452 260 E N -0.449 119.814 120.200 0.105 0.000 2.072 260 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 260 E C 2.175 178.858 176.600 0.139 0.000 0.982 260 E CA 0.530 57.002 56.400 0.121 0.000 0.803 260 E CB 0.009 29.814 29.700 0.176 0.000 0.755 260 E HN 0.169 nan 8.360 nan 0.000 0.453 261 M N 0.669 120.374 119.600 0.174 0.000 2.106 261 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 261 M C 2.278 178.704 176.300 0.209 0.000 1.068 261 M CA 1.556 57.006 55.300 0.250 0.000 1.100 261 M CB -0.859 31.843 32.600 0.171 0.000 1.351 261 M HN 0.156 nan 8.290 nan 0.000 0.404 262 E N -0.309 119.967 120.200 0.126 0.000 2.072 262 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 262 E C 1.742 178.385 176.600 0.072 0.000 0.985 262 E CA 1.754 58.211 56.400 0.095 0.000 0.801 262 E CB 0.153 29.893 29.700 0.065 0.000 0.750 262 E HN 0.427 nan 8.360 nan 0.000 0.452 263 T N 1.408 115.994 114.554 0.053 0.000 2.684 263 T HA -0.148 4.201 4.350 -0.000 0.000 0.267 263 T C 1.841 176.517 174.700 -0.041 0.000 1.036 263 T CA 1.334 63.443 62.100 0.014 0.000 1.148 263 T CB -0.186 68.691 68.868 0.015 0.000 0.863 263 T HN 0.169 nan 8.240 nan 0.000 0.436 264 L N 0.994 122.170 121.223 -0.079 0.000 2.141 264 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 264 L C 2.284 179.045 176.870 -0.183 0.000 1.094 264 L CA 0.736 55.389 54.840 -0.311 0.000 0.763 264 L CB -0.512 41.151 42.059 -0.660 0.000 0.908 264 L HN 0.173 nan 8.230 nan 0.000 0.437 265 N N 0.387 119.161 118.700 0.124 0.000 2.512 265 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 265 N C 1.630 177.191 175.510 0.085 0.000 1.073 265 N CA 1.086 54.266 53.050 0.217 0.000 0.911 265 N CB -0.070 38.556 38.487 0.232 0.000 0.964 265 N HN 0.305 nan 8.380 nan 0.000 0.447 266 G N -0.739 108.076 108.800 0.024 0.000 3.088 266 G HA2 0.121 4.081 3.960 -0.000 0.000 0.217 266 G HA3 0.121 4.081 3.960 -0.000 0.000 0.217 266 G C 1.093 175.988 174.900 -0.008 0.000 1.159 266 G CA -0.158 44.950 45.100 0.014 0.000 0.760 266 G HN 0.216 nan 8.290 nan 0.000 0.550 267 L N 0.027 121.220 121.223 -0.050 0.000 2.607 267 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 267 L C 0.642 177.493 176.870 -0.030 0.000 1.123 267 L CA -0.269 54.531 54.840 -0.066 0.000 0.890 267 L CB 0.208 42.145 42.059 -0.203 0.000 1.103 267 L HN 0.099 nan 8.230 nan 0.000 0.468 268 D N 2.071 122.464 120.400 -0.011 0.000 2.487 268 D HA -0.080 4.560 4.640 -0.000 0.000 0.243 268 D C -0.119 176.183 176.300 0.003 0.000 1.154 268 D CA 0.560 54.561 54.000 0.001 0.000 0.876 268 D CB 1.144 41.952 40.800 0.013 0.000 1.161 268 D HN 0.294 nan 8.370 nan 0.000 0.478 269 D N 1.748 122.149 120.400 0.002 0.000 2.562 269 D HA 0.147 4.786 4.640 -0.000 0.000 0.246 269 D C 1.157 177.446 176.300 -0.019 0.000 1.347 269 D CA 0.232 54.231 54.000 -0.002 0.000 0.800 269 D CB -0.066 40.740 40.800 0.010 0.000 1.111 269 D HN 0.577 nan 8.370 nan 0.000 0.508 270 G N 0.263 109.045 108.800 -0.030 0.000 2.148 270 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 270 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 270 G C 0.338 175.192 174.900 -0.077 0.000 0.981 270 G CA 0.400 45.471 45.100 -0.048 0.000 0.670 270 G HN 0.424 nan 8.290 nan 0.000 0.528 271 T N 1.603 116.100 114.554 -0.094 0.000 2.784 271 T HA 0.411 4.761 4.350 -0.000 0.000 0.291 271 T C 0.747 175.277 174.700 -0.283 0.000 0.942 271 T CA 0.249 62.215 62.100 -0.223 0.000 1.161 271 T CB 0.451 69.141 68.868 -0.296 0.000 0.885 271 T HN 0.413 nan 8.240 nan 0.000 0.534 272 R N 2.674 122.998 120.500 -0.294 0.000 2.295 272 R HA 0.325 4.664 4.340 -0.000 0.000 0.324 272 R C -0.038 176.088 176.300 -0.290 0.000 0.968 272 R CA -0.515 55.470 56.100 -0.192 0.000 0.837 272 R CB 0.804 31.074 30.300 -0.051 0.000 1.133 272 R HN 0.572 nan 8.270 nan 0.000 0.450 273 F N 0.934 120.959 119.950 0.124 0.000 2.743 273 F HA 0.204 4.731 4.527 -0.001 0.000 0.297 273 F C 0.857 176.712 175.800 0.092 0.000 1.131 273 F CA 0.089 58.132 58.000 0.072 0.000 1.426 273 F CB 0.147 39.165 39.000 0.029 0.000 1.116 273 F HN 0.184 nan 8.300 nan 0.000 0.583 274 R N -0.307 120.357 120.500 0.274 0.000 2.856 274 R HA 0.467 4.807 4.340 -0.000 0.000 0.258 274 R C -2.440 173.945 176.300 0.142 0.000 1.066 274 R CA -2.097 54.160 56.100 0.260 0.000 1.045 274 R CB -0.094 30.492 30.300 0.478 0.000 1.178 274 R HN -0.242 nan 8.270 nan 0.000 0.499 275 P HA -0.006 nan 4.420 nan 0.000 0.270 275 P C -0.955 176.373 177.300 0.046 0.000 1.223 275 P CA -0.072 62.886 63.100 -0.236 0.000 0.785 275 P CB 0.414 31.410 31.700 -1.173 0.000 0.923 276 D N 1.922 122.329 120.400 0.011 0.000 2.339 276 D HA 0.088 4.728 4.640 -0.000 0.000 0.241 276 D C -1.446 174.976 176.300 0.203 0.000 1.183 276 D CA -2.219 51.851 54.000 0.116 0.000 0.859 276 D CB 0.632 41.465 40.800 0.054 0.000 1.067 276 D HN 0.148 nan 8.370 nan 0.000 0.484 277 P HA -0.087 nan 4.420 nan 0.000 0.225 277 P C 0.962 178.375 177.300 0.187 0.000 1.148 277 P CA 0.482 63.837 63.100 0.425 0.000 0.779 277 P CB 0.252 32.203 31.700 0.418 0.000 0.780 278 A N -0.258 122.631 122.820 0.115 0.000 1.972 278 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 278 A C 2.120 179.734 177.584 0.050 0.000 1.169 278 A CA 2.193 54.264 52.037 0.057 0.000 0.635 278 A CB -1.328 17.696 19.000 0.040 0.000 0.810 278 A HN 0.219 nan 8.150 nan 0.000 0.446 279 T N -2.965 111.628 114.554 0.065 0.000 3.071 279 T HA 0.144 4.494 4.350 -0.000 0.000 0.239 279 T C 0.585 175.311 174.700 0.044 0.000 0.997 279 T CA -0.120 62.006 62.100 0.044 0.000 1.134 279 T CB -0.302 68.590 68.868 0.039 0.000 0.928 279 T HN 0.365 nan 8.240 nan 0.000 0.453 280 Y N 3.448 123.678 120.300 -0.117 0.000 2.895 280 Y HA -0.035 4.515 4.550 -0.000 0.000 0.334 280 Y C 1.424 177.185 175.900 -0.232 0.000 1.261 280 Y CA 0.489 58.437 58.100 -0.254 0.000 1.560 280 Y CB 0.569 38.719 38.460 -0.516 0.000 1.253 280 Y HN 0.188 nan 8.280 nan 0.000 0.582 281 T N 1.474 115.639 114.554 -0.648 0.000 3.084 281 T HA 0.369 4.719 4.350 -0.000 0.000 0.270 281 T C 0.724 174.985 174.700 -0.732 0.000 1.008 281 T CA 0.087 61.879 62.100 -0.515 0.000 0.900 281 T CB 0.021 68.733 68.868 -0.261 0.000 1.084 281 T HN 0.707 nan 8.240 nan 0.000 0.538 282 G N 1.640 109.530 108.800 -1.517 0.000 2.574 282 G HA2 0.640 4.599 3.960 -0.000 0.000 0.248 282 G HA3 0.640 4.599 3.960 -0.000 0.000 0.248 282 G C -0.381 173.967 174.900 -0.919 0.000 1.422 282 G CA -0.138 44.271 45.100 -1.152 0.000 1.051 282 G HN 0.739 nan 8.290 nan 0.000 0.560 283 S N 0.000 115.445 115.700 -0.425 0.000 2.498 283 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 283 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 283 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517