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 1jju_1_B DATA FIRST_RESID 1 DATA SEQUENCE RDYILAPARP DKLVVIDTEK MAVDKVITIA DAGPTPMVPM VAPGGRIAYA DATA SEQUENCE TVNKSESLVK IDLVTGETLG RIDLSTPEER VKSLFGAALS PDGKTLAIYE DATA SEQUENCE SPVRLELTHF EVQPTRVALY DAETLSRRKA FEAPRQITML AWARDGSKLY DATA SEQUENCE GLGRDLHVMD PEAGTLVEDK PIQSWEAETY AQPDVLAVWN QHESSGVMAT DATA SEQUENCE PFYTARKDID PADPTAYRTG LLTMDLETGE MAMREVRIMD VFYFSTAVNP DATA SEQUENCE AKTRAFGAYN VLESFDLEKN ASIKRVPLPH SYYSVNVSTD GSTVWLGGAL DATA SEQUENCE GDLAAYDAET LEKKGQVDLP GNASMSLASV RLFTRDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.229 176.300 -0.118 0.000 0.893 1 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 1 R CB 0.000 30.312 30.300 0.019 0.000 0.687 2 D N 3.301 123.554 120.400 -0.244 0.000 2.350 2 D HA 0.323 4.963 4.640 0.001 0.000 0.249 2 D C -0.383 175.531 176.300 -0.644 0.000 1.119 2 D CA 0.794 54.610 54.000 -0.307 0.000 0.886 2 D CB 0.479 41.170 40.800 -0.183 0.000 1.195 2 D HN 0.237 nan 8.370 nan 0.000 0.437 3 Y N 0.302 120.213 120.300 -0.649 0.000 2.581 3 Y HA 0.533 5.083 4.550 0.001 0.000 0.345 3 Y C -0.016 175.424 175.900 -0.767 0.000 1.036 3 Y CA -0.977 56.620 58.100 -0.837 0.000 1.042 3 Y CB 1.590 39.219 38.460 -1.385 0.000 1.289 3 Y HN 0.135 nan 8.280 nan 0.000 0.471 4 I N 3.211 123.619 120.570 -0.270 0.000 2.509 4 I HA 0.276 4.446 4.170 0.001 0.000 0.293 4 I C -1.358 174.871 176.117 0.187 0.000 1.020 4 I CA -0.980 60.252 61.300 -0.112 0.000 1.088 4 I CB 1.868 39.646 38.000 -0.371 0.000 1.267 4 I HN 0.256 nan 8.210 nan 0.000 0.430 5 L N 6.479 127.871 121.223 0.282 0.000 2.276 5 L HA 0.697 5.037 4.340 0.001 0.000 0.286 5 L C -0.474 176.463 176.870 0.111 0.000 1.024 5 L CA -0.220 54.749 54.840 0.214 0.000 0.826 5 L CB 0.871 43.009 42.059 0.131 0.000 1.211 5 L HN 0.726 nan 8.230 nan 0.000 0.422 6 A N 8.538 131.409 122.820 0.087 0.000 2.330 6 A HA 0.864 5.184 4.320 0.001 0.000 0.313 6 A C -2.678 174.951 177.584 0.075 0.000 1.124 6 A CA -1.303 50.784 52.037 0.082 0.000 0.774 6 A CB 1.431 20.476 19.000 0.076 0.000 1.198 6 A HN 0.527 nan 8.150 nan 0.000 0.465 7 P HA 0.491 nan 4.420 nan 0.000 0.277 7 P C -0.622 176.719 177.300 0.070 0.000 1.240 7 P CA -0.094 63.047 63.100 0.068 0.000 0.798 7 P CB 1.685 33.429 31.700 0.074 0.000 0.979 8 A N 2.997 125.849 122.820 0.053 0.000 2.408 8 A HA 0.526 4.847 4.320 0.001 0.000 0.295 8 A C 0.081 177.688 177.584 0.038 0.000 1.040 8 A CA -0.910 51.156 52.037 0.049 0.000 0.707 8 A CB 1.009 20.035 19.000 0.043 0.000 1.235 8 A HN 0.580 nan 8.150 nan 0.000 0.418 9 R N 3.208 123.731 120.500 0.039 0.000 2.734 9 R HA 0.372 4.712 4.340 0.001 0.000 0.266 9 R C -1.929 174.384 176.300 0.022 0.000 1.044 9 R CA -0.615 55.503 56.100 0.030 0.000 1.128 9 R CB 0.320 30.640 30.300 0.032 0.000 1.010 9 R HN 0.429 nan 8.270 nan 0.000 0.461 10 P HA 0.025 nan 4.420 nan 0.000 0.245 10 P C -0.654 176.654 177.300 0.013 0.000 1.199 10 P CA 0.630 63.740 63.100 0.016 0.000 0.807 10 P CB 0.327 32.034 31.700 0.012 0.000 1.002 11 D N -1.139 119.268 120.400 0.011 0.000 2.760 11 D HA 0.190 4.831 4.640 0.001 0.000 0.314 11 D C -0.049 176.254 176.300 0.006 0.000 1.464 11 D CA -0.331 53.672 54.000 0.006 0.000 0.797 11 D CB -0.084 40.716 40.800 0.001 0.000 1.149 11 D HN 0.020 nan 8.370 nan 0.000 0.455 12 K N 0.118 120.526 120.400 0.013 0.000 2.340 12 K HA 0.708 5.028 4.320 0.001 0.000 0.244 12 K C -0.822 175.788 176.600 0.018 0.000 0.973 12 K CA -0.928 55.367 56.287 0.013 0.000 0.828 12 K CB 2.628 35.138 32.500 0.017 0.000 1.226 12 K HN -0.055 nan 8.250 nan 0.000 0.437 13 L N 2.038 123.269 121.223 0.013 0.000 2.404 13 L HA 0.411 4.752 4.340 0.001 0.000 0.272 13 L C -1.170 175.715 176.870 0.024 0.000 0.980 13 L CA -1.083 53.767 54.840 0.017 0.000 0.836 13 L CB 1.989 44.045 42.059 -0.006 0.000 1.238 13 L HN 0.294 nan 8.230 nan 0.000 0.408 14 V N 4.105 124.044 119.914 0.043 0.000 2.398 14 V HA 0.379 4.499 4.120 0.001 0.000 0.286 14 V C 0.109 176.250 176.094 0.079 0.000 1.026 14 V CA -0.702 61.629 62.300 0.052 0.000 0.868 14 V CB 2.144 33.998 31.823 0.050 0.000 0.982 14 V HN 0.378 nan 8.190 nan 0.000 0.443 15 V N 6.494 126.467 119.914 0.098 0.000 2.407 15 V HA 0.425 4.546 4.120 0.001 0.000 0.278 15 V C -0.194 175.981 176.094 0.136 0.000 1.037 15 V CA -0.271 62.135 62.300 0.175 0.000 0.900 15 V CB 1.358 33.303 31.823 0.203 0.000 0.983 15 V HN 0.633 nan 8.190 nan 0.000 0.459 16 I N 4.149 124.777 120.570 0.096 0.000 2.377 16 I HA 0.337 4.508 4.170 0.001 0.000 0.293 16 I C 0.165 176.272 176.117 -0.015 0.000 0.987 16 I CA -0.231 61.075 61.300 0.011 0.000 1.185 16 I CB 1.609 39.546 38.000 -0.104 0.000 1.341 16 I HN 0.503 nan 8.210 nan 0.000 0.455 17 D N 4.368 124.759 120.400 -0.016 0.000 2.422 17 D HA 0.045 4.686 4.640 0.001 0.000 0.227 17 D C 1.308 177.477 176.300 -0.218 0.000 1.190 17 D CA 0.065 53.950 54.000 -0.191 0.000 0.905 17 D CB 1.032 41.801 40.800 -0.053 0.000 1.034 17 D HN 0.745 nan 8.370 nan 0.000 0.507 18 T N 0.831 115.191 114.554 -0.323 0.000 2.803 18 T HA -0.214 4.137 4.350 0.001 0.000 0.269 18 T C 1.538 176.238 174.700 -0.001 0.000 1.052 18 T CA 1.160 63.197 62.100 -0.105 0.000 1.136 18 T CB -0.019 68.795 68.868 -0.089 0.000 0.864 18 T HN 0.448 nan 8.240 nan 0.000 0.467 19 E N 1.917 122.036 120.200 -0.135 0.000 2.031 19 E HA -0.128 4.222 4.350 0.001 0.000 0.193 19 E C 1.964 178.538 176.600 -0.043 0.000 0.994 19 E CA 1.184 57.532 56.400 -0.086 0.000 0.800 19 E CB -0.014 29.603 29.700 -0.138 0.000 0.752 19 E HN 0.794 nan 8.360 nan 0.000 0.447 20 K N -0.358 120.012 120.400 -0.051 0.000 2.458 20 K HA 0.124 4.445 4.320 0.001 0.000 0.194 20 K C 0.340 176.946 176.600 0.011 0.000 1.024 20 K CA 0.005 56.282 56.287 -0.017 0.000 1.108 20 K CB 0.183 32.675 32.500 -0.013 0.000 0.846 20 K HN -0.002 nan 8.250 nan 0.000 0.518 21 M N 0.575 120.198 119.600 0.037 0.000 2.206 21 M HA -0.277 4.204 4.480 0.001 0.000 0.197 21 M C -0.863 175.475 176.300 0.063 0.000 0.375 21 M CA 0.752 56.107 55.300 0.091 0.000 0.410 21 M CB -1.118 31.530 32.600 0.080 0.000 1.204 21 M HN 0.513 nan 8.290 nan 0.000 0.932 22 A N -0.903 121.940 122.820 0.039 0.000 2.556 22 A HA 0.827 5.148 4.320 0.001 0.000 0.294 22 A C -0.585 177.022 177.584 0.038 0.000 1.091 22 A CA -0.712 51.348 52.037 0.038 0.000 0.704 22 A CB 1.443 20.462 19.000 0.031 0.000 1.300 22 A HN 0.246 nan 8.150 nan 0.000 0.406 23 V N 1.438 121.379 119.914 0.044 0.000 2.585 23 V HA 0.067 4.187 4.120 0.001 0.000 0.296 23 V C 0.981 177.110 176.094 0.059 0.000 1.035 23 V CA 1.256 63.586 62.300 0.049 0.000 1.084 23 V CB 1.117 32.967 31.823 0.045 0.000 0.953 23 V HN 1.123 nan 8.190 nan 0.000 0.483 24 D N 3.102 123.551 120.400 0.081 0.000 2.369 24 D HA 0.107 4.748 4.640 0.001 0.000 0.231 24 D C 0.634 176.973 176.300 0.066 0.000 0.967 24 D CA 0.805 54.862 54.000 0.097 0.000 0.905 24 D CB 0.388 41.290 40.800 0.171 0.000 1.044 24 D HN 0.360 nan 8.370 nan 0.000 0.487 25 K N -0.051 120.385 120.400 0.060 0.000 2.557 25 K HA 0.341 4.661 4.320 0.001 0.000 0.261 25 K C -1.937 174.682 176.600 0.031 0.000 0.932 25 K CA -0.709 55.599 56.287 0.035 0.000 0.829 25 K CB 2.200 34.713 32.500 0.021 0.000 1.358 25 K HN -0.135 nan 8.250 nan 0.000 0.430 26 V N 4.715 124.641 119.914 0.019 0.000 2.357 26 V HA 0.448 4.568 4.120 0.001 0.000 0.284 26 V C -0.160 175.936 176.094 0.003 0.000 1.018 26 V CA -0.892 61.418 62.300 0.016 0.000 0.841 26 V CB 1.158 32.991 31.823 0.017 0.000 0.991 26 V HN 0.517 nan 8.190 nan 0.000 0.437 27 I N 4.088 124.656 120.570 -0.003 0.000 2.321 27 I HA 0.407 4.578 4.170 0.001 0.000 0.291 27 I C 0.634 176.744 176.117 -0.012 0.000 0.998 27 I CA 0.468 61.758 61.300 -0.016 0.000 1.227 27 I CB 1.740 39.721 38.000 -0.033 0.000 1.368 27 I HN 0.536 nan 8.210 nan 0.000 0.466 28 T N 7.172 121.718 114.554 -0.013 0.000 2.795 28 T HA 0.683 5.034 4.350 0.001 0.000 0.282 28 T C -0.020 174.670 174.700 -0.016 0.000 0.980 28 T CA -0.293 61.801 62.100 -0.010 0.000 1.012 28 T CB 0.671 69.535 68.868 -0.007 0.000 0.936 28 T HN 0.231 nan 8.240 nan 0.000 0.457 29 I N 2.080 122.641 120.570 -0.015 0.000 2.530 29 I HA 0.613 4.783 4.170 0.001 0.000 0.297 29 I C 0.394 176.502 176.117 -0.015 0.000 1.011 29 I CA -1.282 60.007 61.300 -0.019 0.000 1.107 29 I CB 1.723 39.710 38.000 -0.021 0.000 1.285 29 I HN 0.626 nan 8.210 nan 0.000 0.436 30 A N 3.680 126.489 122.820 -0.017 0.000 2.354 30 A HA 0.276 4.597 4.320 0.001 0.000 0.269 30 A C 0.227 177.802 177.584 -0.015 0.000 1.109 30 A CA -0.194 51.834 52.037 -0.014 0.000 0.800 30 A CB 0.030 19.021 19.000 -0.015 0.000 1.045 30 A HN 0.948 nan 8.150 nan 0.000 0.489 31 D N 0.424 120.817 120.400 -0.013 0.000 2.697 31 D HA -0.212 4.429 4.640 0.001 0.000 0.235 31 D C 0.734 177.024 176.300 -0.016 0.000 1.167 31 D CA 1.005 54.997 54.000 -0.014 0.000 0.656 31 D CB -1.069 39.721 40.800 -0.016 0.000 1.025 31 D HN 0.814 nan 8.370 nan 0.000 0.419 32 A N -0.118 122.694 122.820 -0.012 0.000 2.259 32 A HA 0.445 4.766 4.320 0.001 0.000 0.213 32 A C 1.471 179.050 177.584 -0.008 0.000 1.209 32 A CA 0.790 52.820 52.037 -0.012 0.000 0.910 32 A CB 0.496 19.491 19.000 -0.010 0.000 0.946 32 A HN 0.390 nan 8.150 nan 0.000 0.497 33 G N 0.764 109.561 108.800 -0.005 0.000 2.720 33 G HA2 0.304 4.265 3.960 0.001 0.000 0.237 33 G HA3 0.304 4.265 3.960 0.001 0.000 0.237 33 G C -0.940 173.958 174.900 -0.004 0.000 1.239 33 G CA -0.062 45.038 45.100 -0.001 0.000 0.847 33 G HN 0.182 nan 8.290 nan 0.000 0.593 34 P HA 0.097 nan 4.420 nan 0.000 0.245 34 P C 0.407 177.717 177.300 0.017 0.000 1.206 34 P CA 0.796 63.901 63.100 0.009 0.000 0.781 34 P CB 0.700 32.408 31.700 0.012 0.000 0.994 35 T N -0.471 114.092 114.554 0.015 0.000 3.230 35 T HA 0.265 4.615 4.350 0.001 0.000 0.390 35 T C -3.320 171.393 174.700 0.021 0.000 1.761 35 T CA -1.088 61.027 62.100 0.025 0.000 1.129 35 T CB 1.389 70.283 68.868 0.044 0.000 1.583 35 T HN -0.264 nan 8.240 nan 0.000 0.480 36 P HA 0.319 nan 4.420 nan 0.000 0.274 36 P C 0.301 177.625 177.300 0.039 0.000 1.237 36 P CA -0.500 62.613 63.100 0.022 0.000 0.793 36 P CB 0.699 32.413 31.700 0.022 0.000 0.977 37 M N 0.483 120.103 119.600 0.033 0.000 3.127 37 M HA 0.111 4.592 4.480 0.001 0.000 0.228 37 M C 0.222 176.567 176.300 0.076 0.000 1.558 37 M CA 1.011 56.344 55.300 0.054 0.000 1.349 37 M CB -0.088 32.520 32.600 0.013 0.000 1.098 37 M HN -0.024 nan 8.290 nan 0.000 0.582 38 V N 4.161 124.110 119.914 0.059 0.000 2.293 38 V HA 0.339 4.460 4.120 0.001 0.000 0.275 38 V C -2.342 173.793 176.094 0.069 0.000 1.021 38 V CA -1.367 60.978 62.300 0.075 0.000 0.815 38 V CB 0.955 32.824 31.823 0.077 0.000 1.025 38 V HN 0.169 nan 8.190 nan 0.000 0.448 39 P HA 0.626 nan 4.420 nan 0.000 0.287 39 P C -1.064 176.277 177.300 0.068 0.000 1.270 39 P CA -0.764 62.371 63.100 0.059 0.000 0.844 39 P CB 1.885 33.611 31.700 0.043 0.000 1.068 40 M N 0.921 120.568 119.600 0.078 0.000 2.378 40 M HA 0.365 4.845 4.480 0.001 0.000 0.289 40 M C -1.027 175.311 176.300 0.064 0.000 1.136 40 M CA -0.882 54.474 55.300 0.093 0.000 0.917 40 M CB 2.811 35.493 32.600 0.137 0.000 1.669 40 M HN -0.049 nan 8.290 nan 0.000 0.461 41 V N 1.892 121.813 119.914 0.010 0.000 2.459 41 V HA 0.784 4.905 4.120 0.001 0.000 0.295 41 V C 0.066 176.166 176.094 0.011 0.000 1.029 41 V CA -0.917 61.326 62.300 -0.094 0.000 0.874 41 V CB 1.494 33.146 31.823 -0.285 0.000 0.985 41 V HN 0.957 nan 8.190 nan 0.000 0.438 42 A N 7.169 130.005 122.820 0.028 0.000 2.371 42 A HA 0.692 5.012 4.320 0.001 0.000 0.257 42 A C -2.126 175.477 177.584 0.032 0.000 1.089 42 A CA -1.411 50.668 52.037 0.070 0.000 0.794 42 A CB -0.080 18.997 19.000 0.127 0.000 1.029 42 A HN 0.690 nan 8.150 nan 0.000 0.488 43 P HA 0.150 nan 4.420 nan 0.000 0.262 43 P C 0.826 178.149 177.300 0.039 0.000 1.182 43 P CA 1.580 64.707 63.100 0.046 0.000 0.761 43 P CB 0.687 32.406 31.700 0.032 0.000 0.795 44 G N 2.423 111.259 108.800 0.059 0.000 2.253 44 G HA2 -0.098 3.862 3.960 0.001 0.000 0.209 44 G HA3 -0.098 3.862 3.960 0.001 0.000 0.209 44 G C 0.782 175.720 174.900 0.063 0.000 0.997 44 G CA 0.242 45.372 45.100 0.050 0.000 0.640 44 G HN 0.976 nan 8.290 nan 0.000 0.496 45 G N -0.161 108.681 108.800 0.069 0.000 2.225 45 G HA2 -0.165 3.796 3.960 0.001 0.000 0.267 45 G HA3 -0.165 3.796 3.960 0.001 0.000 0.267 45 G C 0.884 175.743 174.900 -0.068 0.000 1.024 45 G CA 1.727 46.876 45.100 0.080 0.000 0.784 45 G HN 1.380 nan 8.290 nan 0.000 0.507 46 R N -0.547 119.895 120.500 -0.097 0.000 2.191 46 R HA 0.475 4.816 4.340 0.001 0.000 0.196 46 R C 1.024 177.224 176.300 -0.166 0.000 0.991 46 R CA 0.673 56.705 56.100 -0.112 0.000 1.075 46 R CB 0.195 30.455 30.300 -0.067 0.000 1.040 46 R HN 0.437 nan 8.270 nan 0.000 0.526 47 I N 0.950 121.416 120.570 -0.173 0.000 2.493 47 I HA 0.597 4.768 4.170 0.001 0.000 0.298 47 I C -0.644 175.298 176.117 -0.293 0.000 0.998 47 I CA -1.058 60.099 61.300 -0.239 0.000 1.137 47 I CB 2.040 39.913 38.000 -0.211 0.000 1.310 47 I HN 0.194 nan 8.210 nan 0.000 0.445 48 A N 5.086 127.663 122.820 -0.406 0.000 2.527 48 A HA 0.869 5.189 4.320 0.001 0.000 0.293 48 A C -1.884 175.402 177.584 -0.496 0.000 1.117 48 A CA -0.408 51.434 52.037 -0.325 0.000 0.723 48 A CB 1.407 20.247 19.000 -0.267 0.000 1.313 48 A HN 0.554 nan 8.150 nan 0.000 0.411 49 Y N -0.694 119.559 120.300 -0.078 0.000 2.512 49 Y HA 0.733 5.284 4.550 0.001 0.000 0.348 49 Y C 0.281 176.154 175.900 -0.045 0.000 0.990 49 Y CA -0.391 57.675 58.100 -0.055 0.000 1.033 49 Y CB 2.545 40.982 38.460 -0.038 0.000 1.259 49 Y HN 1.049 nan 8.280 nan 0.000 0.461 50 A N 0.920 123.796 122.820 0.094 0.000 2.459 50 A HA 0.628 4.949 4.320 0.001 0.000 0.296 50 A C -0.580 177.019 177.584 0.025 0.000 1.039 50 A CA -0.869 51.197 52.037 0.048 0.000 0.698 50 A CB 0.666 19.675 19.000 0.014 0.000 1.261 50 A HN 0.744 nan 8.150 nan 0.000 0.405 51 T N -0.176 114.389 114.554 0.017 0.000 2.851 51 T HA 0.575 4.926 4.350 0.001 0.000 0.298 51 T C 0.074 174.764 174.700 -0.016 0.000 0.977 51 T CA -0.289 61.803 62.100 -0.013 0.000 1.126 51 T CB 1.046 69.901 68.868 -0.022 0.000 0.916 51 T HN 1.356 nan 8.240 nan 0.000 0.529 52 V N 2.429 122.326 119.914 -0.029 0.000 3.076 52 V HA 0.615 4.736 4.120 0.001 0.000 0.311 52 V C -0.494 175.579 176.094 -0.036 0.000 1.346 52 V CA -0.800 61.484 62.300 -0.026 0.000 1.056 52 V CB 1.739 33.550 31.823 -0.020 0.000 1.093 52 V HN 1.283 nan 8.190 nan 0.000 0.468 53 N N 1.878 120.561 118.700 -0.029 0.000 2.642 53 N HA -0.203 4.537 4.740 0.001 0.000 0.269 53 N C 0.093 175.577 175.510 -0.043 0.000 1.073 53 N CA 1.453 54.484 53.050 -0.033 0.000 0.748 53 N CB -1.229 37.237 38.487 -0.034 0.000 0.894 53 N HN 0.792 nan 8.380 nan 0.000 0.548 54 K N -0.262 120.113 120.400 -0.042 0.000 3.016 54 K HA -0.286 4.035 4.320 0.001 0.000 0.262 54 K C 0.657 177.206 176.600 -0.085 0.000 1.043 54 K CA 1.158 57.411 56.287 -0.056 0.000 0.761 54 K CB -2.194 30.276 32.500 -0.049 0.000 1.230 54 K HN 1.522 nan 8.250 nan 0.000 0.485 55 S N -2.609 113.039 115.700 -0.086 0.000 3.261 55 S HA -0.305 4.166 4.470 0.001 0.000 0.287 55 S C 0.682 175.224 174.600 -0.096 0.000 1.281 55 S CA 1.742 59.879 58.200 -0.106 0.000 1.053 55 S CB -1.360 61.737 63.200 -0.171 0.000 1.251 55 S HN 0.660 nan 8.310 nan 0.000 0.659 56 E N 0.469 120.620 120.200 -0.082 0.000 2.442 56 E HA 0.218 4.568 4.350 0.001 0.000 0.195 56 E C 0.476 177.033 176.600 -0.072 0.000 1.030 56 E CA 0.642 56.995 56.400 -0.078 0.000 0.869 56 E CB 0.334 29.991 29.700 -0.071 0.000 0.857 56 E HN 0.705 nan 8.360 nan 0.000 0.505 57 S N -0.033 115.625 115.700 -0.069 0.000 2.740 57 S HA 0.668 5.139 4.470 0.001 0.000 0.300 57 S C -1.138 173.418 174.600 -0.074 0.000 1.147 57 S CA -0.772 57.385 58.200 -0.072 0.000 0.871 57 S CB 2.150 65.317 63.200 -0.054 0.000 1.173 57 S HN 0.135 nan 8.310 nan 0.000 0.510 58 L N 1.581 122.757 121.223 -0.079 0.000 2.565 58 L HA 0.748 5.088 4.340 0.001 0.000 0.261 58 L C -1.719 175.128 176.870 -0.038 0.000 0.932 58 L CA -0.728 54.078 54.840 -0.057 0.000 0.878 58 L CB 1.521 43.528 42.059 -0.088 0.000 1.333 58 L HN 0.639 nan 8.230 nan 0.000 0.409 59 V N 1.162 121.068 119.914 -0.013 0.000 2.715 59 V HA 0.617 4.737 4.120 0.001 0.000 0.310 59 V C -0.734 175.337 176.094 -0.037 0.000 1.054 59 V CA -0.817 61.469 62.300 -0.024 0.000 0.928 59 V CB 1.733 33.531 31.823 -0.041 0.000 1.007 59 V HN 0.863 nan 8.190 nan 0.000 0.437 60 K N 4.147 124.495 120.400 -0.087 0.000 2.213 60 K HA 0.775 5.096 4.320 0.001 0.000 0.270 60 K C -0.824 175.624 176.600 -0.253 0.000 1.002 60 K CA -0.692 55.424 56.287 -0.284 0.000 0.868 60 K CB 1.299 33.673 32.500 -0.211 0.000 1.093 60 K HN 0.946 nan 8.250 nan 0.000 0.454 61 I N -0.357 120.022 120.570 -0.319 0.000 2.865 61 I HA 0.393 4.563 4.170 0.001 0.000 0.302 61 I C -1.023 174.960 176.117 -0.224 0.000 1.140 61 I CA -1.028 60.144 61.300 -0.214 0.000 1.021 61 I CB 2.101 40.008 38.000 -0.155 0.000 1.233 61 I HN 0.462 nan 8.210 nan 0.000 0.427 62 D N 4.148 124.453 120.400 -0.158 0.000 2.411 62 D HA 0.190 4.831 4.640 0.001 0.000 0.225 62 D C 0.831 177.055 176.300 -0.125 0.000 1.156 62 D CA -0.304 53.613 54.000 -0.139 0.000 0.874 62 D CB 1.365 42.105 40.800 -0.099 0.000 1.034 62 D HN 0.545 nan 8.370 nan 0.000 0.502 63 L N 4.230 125.361 121.223 -0.153 0.000 2.081 63 L HA -0.198 4.142 4.340 0.001 0.000 0.212 63 L C 2.291 179.108 176.870 -0.088 0.000 1.080 63 L CA 1.237 55.995 54.840 -0.137 0.000 0.754 63 L CB -0.494 41.444 42.059 -0.203 0.000 0.893 63 L HN 0.383 nan 8.230 nan 0.000 0.433 64 V N -2.297 117.568 119.914 -0.082 0.000 2.500 64 V HA -0.141 3.980 4.120 0.001 0.000 0.243 64 V C 2.299 178.367 176.094 -0.044 0.000 1.039 64 V CA 1.701 63.967 62.300 -0.057 0.000 1.053 64 V CB -0.378 31.413 31.823 -0.054 0.000 0.695 64 V HN 0.387 nan 8.190 nan 0.000 0.463 65 T N -0.463 114.061 114.554 -0.051 0.000 2.812 65 T HA 0.116 4.467 4.350 0.001 0.000 0.264 65 T C 1.566 176.242 174.700 -0.040 0.000 1.042 65 T CA 1.666 63.741 62.100 -0.041 0.000 1.140 65 T CB -0.166 68.675 68.868 -0.045 0.000 0.870 65 T HN 0.781 nan 8.240 nan 0.000 0.445 66 G N 1.929 110.698 108.800 -0.051 0.000 2.175 66 G HA2 -0.224 3.737 3.960 0.001 0.000 0.244 66 G HA3 -0.224 3.737 3.960 0.001 0.000 0.244 66 G C 0.014 174.884 174.900 -0.048 0.000 0.982 66 G CA 0.352 45.424 45.100 -0.047 0.000 0.641 66 G HN 0.704 nan 8.290 nan 0.000 0.527 67 E N 0.314 120.483 120.200 -0.053 0.000 2.314 67 E HA 0.613 4.964 4.350 0.001 0.000 0.262 67 E C -0.547 176.014 176.600 -0.064 0.000 1.093 67 E CA -0.338 56.032 56.400 -0.050 0.000 0.908 67 E CB 0.912 30.586 29.700 -0.043 0.000 1.091 67 E HN 0.010 nan 8.360 nan 0.000 0.425 68 T N 2.625 117.145 114.554 -0.056 0.000 2.728 68 T HA 0.197 4.548 4.350 0.001 0.000 0.296 68 T C 0.857 175.521 174.700 -0.061 0.000 0.940 68 T CA -0.448 61.614 62.100 -0.064 0.000 1.013 68 T CB 0.346 69.185 68.868 -0.049 0.000 0.912 68 T HN 0.427 nan 8.240 nan 0.000 0.484 69 L N 2.523 123.698 121.223 -0.080 0.000 2.492 69 L HA 0.360 4.700 4.340 0.001 0.000 0.223 69 L C 1.365 178.208 176.870 -0.045 0.000 1.132 69 L CA -0.045 54.755 54.840 -0.067 0.000 0.850 69 L CB -0.127 41.877 42.059 -0.092 0.000 0.966 69 L HN 0.771 nan 8.230 nan 0.000 0.454 70 G N -0.378 108.395 108.800 -0.044 0.000 2.328 70 G HA2 0.427 4.388 3.960 0.001 0.000 0.295 70 G HA3 0.427 4.388 3.960 0.001 0.000 0.295 70 G C -1.918 172.970 174.900 -0.020 0.000 1.413 70 G CA -0.701 44.387 45.100 -0.019 0.000 0.817 70 G HN -0.072 nan 8.290 nan 0.000 0.546 71 R N -0.820 119.673 120.500 -0.011 0.000 2.739 71 R HA 0.750 5.091 4.340 0.001 0.000 0.271 71 R C -1.682 174.599 176.300 -0.032 0.000 1.010 71 R CA -0.894 55.191 56.100 -0.024 0.000 0.897 71 R CB 1.796 32.080 30.300 -0.025 0.000 1.236 71 R HN 0.496 nan 8.270 nan 0.000 0.466 72 I N 2.296 122.823 120.570 -0.072 0.000 2.478 72 I HA 0.276 4.447 4.170 0.001 0.000 0.287 72 I C -1.180 174.881 176.117 -0.093 0.000 1.042 72 I CA -0.826 60.407 61.300 -0.113 0.000 1.067 72 I CB 2.255 40.054 38.000 -0.336 0.000 1.233 72 I HN 0.430 nan 8.210 nan 0.000 0.431 73 D N 7.388 127.762 120.400 -0.043 0.000 2.392 73 D HA 0.311 4.951 4.640 0.001 0.000 0.228 73 D C 0.930 177.218 176.300 -0.020 0.000 1.074 73 D CA -0.300 53.678 54.000 -0.036 0.000 0.838 73 D CB 2.445 43.233 40.800 -0.021 0.000 1.067 73 D HN 0.423 nan 8.370 nan 0.000 0.511 74 L N 0.561 121.760 121.223 -0.039 0.000 2.240 74 L HA -0.020 4.321 4.340 0.001 0.000 0.211 74 L C 1.102 177.954 176.870 -0.029 0.000 1.106 74 L CA 0.799 55.627 54.840 -0.019 0.000 0.793 74 L CB -0.015 42.016 42.059 -0.047 0.000 0.927 74 L HN 0.077 nan 8.230 nan 0.000 0.446 75 S N -0.412 115.262 115.700 -0.044 0.000 2.586 75 S HA 0.413 4.884 4.470 0.001 0.000 0.274 75 S C 0.260 174.835 174.600 -0.042 0.000 1.281 75 S CA -0.565 57.602 58.200 -0.055 0.000 1.035 75 S CB 1.364 64.524 63.200 -0.066 0.000 0.962 75 S HN 0.324 nan 8.310 nan 0.000 0.512 76 T N -0.039 114.486 114.554 -0.049 0.000 2.907 76 T HA 0.492 4.843 4.350 0.001 0.000 0.290 76 T C -2.403 172.268 174.700 -0.048 0.000 1.066 76 T CA -1.987 60.089 62.100 -0.039 0.000 1.012 76 T CB 0.940 69.787 68.868 -0.034 0.000 1.184 76 T HN 0.135 nan 8.240 nan 0.000 0.522 77 P HA -0.097 nan 4.420 nan 0.000 0.216 77 P C 1.085 178.355 177.300 -0.050 0.000 1.154 77 P CA 1.135 64.212 63.100 -0.038 0.000 0.865 77 P CB 0.191 31.874 31.700 -0.027 0.000 0.789 78 E N -1.166 119.002 120.200 -0.052 0.000 2.479 78 E HA 0.021 4.371 4.350 0.001 0.000 0.193 78 E C 0.261 176.807 176.600 -0.089 0.000 1.049 78 E CA 0.004 56.366 56.400 -0.063 0.000 0.870 78 E CB 0.300 29.971 29.700 -0.048 0.000 0.944 78 E HN 0.207 nan 8.360 nan 0.000 0.492 79 E N 0.686 120.830 120.200 -0.093 0.000 2.281 79 E HA 0.143 4.494 4.350 0.001 0.000 0.266 79 E C -1.251 175.275 176.600 -0.124 0.000 0.893 79 E CA -0.621 55.710 56.400 -0.115 0.000 0.798 79 E CB 1.203 30.848 29.700 -0.092 0.000 1.245 79 E HN -0.034 nan 8.360 nan 0.000 0.410 80 R N 3.595 123.994 120.500 -0.169 0.000 2.308 80 R HA 0.454 4.794 4.340 0.001 0.000 0.305 80 R C -1.328 174.884 176.300 -0.147 0.000 1.053 80 R CA -0.293 55.712 56.100 -0.159 0.000 0.957 80 R CB 1.074 31.250 30.300 -0.207 0.000 1.022 80 R HN 0.231 nan 8.270 nan 0.000 0.461 81 V N 5.128 124.969 119.914 -0.122 0.000 2.588 81 V HA 0.378 4.499 4.120 0.001 0.000 0.304 81 V C -0.666 175.356 176.094 -0.119 0.000 1.042 81 V CA -0.961 61.265 62.300 -0.123 0.000 0.877 81 V CB 1.912 33.671 31.823 -0.105 0.000 0.996 81 V HN 0.707 nan 8.190 nan 0.000 0.425 82 K N 2.177 122.499 120.400 -0.130 0.000 2.244 82 K HA 0.413 4.733 4.320 0.001 0.000 0.260 82 K C 0.922 177.451 176.600 -0.118 0.000 0.951 82 K CA -0.243 55.969 56.287 -0.126 0.000 0.826 82 K CB 1.995 34.417 32.500 -0.129 0.000 1.108 82 K HN 0.773 nan 8.250 nan 0.000 0.433 83 S N 2.887 118.522 115.700 -0.107 0.000 2.501 83 S HA 0.023 4.493 4.470 0.001 0.000 0.220 83 S C 1.393 175.946 174.600 -0.078 0.000 0.997 83 S CA 0.040 58.206 58.200 -0.057 0.000 0.919 83 S CB -0.486 62.680 63.200 -0.056 0.000 0.778 83 S HN 0.666 nan 8.310 nan 0.000 0.523 84 L N -1.129 119.950 121.223 -0.240 0.000 4.782 84 L HA -0.359 3.982 4.340 0.001 0.000 0.053 84 L C 1.071 177.500 176.870 -0.735 0.000 3.426 84 L CA 2.280 56.765 54.840 -0.591 0.000 1.357 84 L CB -1.450 40.343 42.059 -0.443 0.000 3.081 84 L HN 0.476 nan 8.230 nan 0.000 0.912 85 F N -0.036 119.889 119.950 -0.042 0.000 2.683 85 F HA 0.415 4.943 4.527 0.001 0.000 0.306 85 F C 1.101 176.862 175.800 -0.066 0.000 1.102 85 F CA 0.300 58.248 58.000 -0.087 0.000 1.244 85 F CB 0.704 39.607 39.000 -0.163 0.000 1.029 85 F HN 0.196 nan 8.300 nan 0.000 0.545 86 G N 1.378 110.216 108.800 0.064 0.000 2.468 86 G HA2 0.657 4.618 3.960 0.001 0.000 0.320 86 G HA3 0.657 4.618 3.960 0.001 0.000 0.320 86 G C -0.943 173.998 174.900 0.068 0.000 1.137 86 G CA -0.471 44.654 45.100 0.042 0.000 0.984 86 G HN 0.269 nan 8.290 nan 0.000 0.462 87 A N 1.263 124.124 122.820 0.069 0.000 2.500 87 A HA 0.855 5.175 4.320 0.001 0.000 0.288 87 A C -0.541 177.110 177.584 0.113 0.000 1.045 87 A CA 0.040 52.121 52.037 0.074 0.000 0.830 87 A CB 1.075 20.105 19.000 0.052 0.000 1.337 87 A HN 2.048 nan 8.150 nan 0.000 0.400 88 A N 2.403 125.317 122.820 0.156 0.000 2.427 88 A HA 0.726 5.046 4.320 0.001 0.000 0.298 88 A C -1.088 176.768 177.584 0.453 0.000 1.036 88 A CA -0.368 51.838 52.037 0.283 0.000 0.701 88 A CB 1.183 20.350 19.000 0.278 0.000 1.250 88 A HN 1.356 nan 8.150 nan 0.000 0.412 89 L N 2.976 124.363 121.223 0.274 0.000 2.292 89 L HA 0.443 4.784 4.340 0.001 0.000 0.284 89 L C 0.935 177.699 176.870 -0.177 0.000 1.065 89 L CA -0.324 54.537 54.840 0.035 0.000 0.806 89 L CB 1.454 43.455 42.059 -0.096 0.000 1.175 89 L HN 1.003 nan 8.230 nan 0.000 0.431 90 S N 5.379 120.624 115.700 -0.759 0.000 2.566 90 S HA 0.147 4.618 4.470 0.001 0.000 0.280 90 S C -1.483 172.786 174.600 -0.551 0.000 1.343 90 S CA -0.933 56.416 58.200 -1.419 0.000 1.036 90 S CB 0.595 62.871 63.200 -1.540 0.000 0.866 90 S HN 0.615 nan 8.310 nan 0.000 0.526 91 P HA -0.176 nan 4.420 nan 0.000 0.217 91 P C 0.692 177.914 177.300 -0.129 0.000 1.148 91 P CA 1.702 64.721 63.100 -0.134 0.000 0.828 91 P CB -0.324 31.349 31.700 -0.045 0.000 0.783 92 D N -1.078 119.210 120.400 -0.186 0.000 2.336 92 D HA 0.068 4.709 4.640 0.001 0.000 0.229 92 D C 1.400 177.628 176.300 -0.121 0.000 1.061 92 D CA 0.408 54.332 54.000 -0.127 0.000 0.875 92 D CB -1.339 39.387 40.800 -0.124 0.000 0.904 92 D HN 0.235 nan 8.370 nan 0.000 0.525 93 G N 0.626 109.334 108.800 -0.152 0.000 2.212 93 G HA2 -0.417 3.544 3.960 0.001 0.000 0.267 93 G HA3 -0.417 3.544 3.960 0.001 0.000 0.267 93 G C 1.017 175.852 174.900 -0.109 0.000 1.002 93 G CA 0.877 45.912 45.100 -0.108 0.000 0.729 93 G HN 0.499 nan 8.290 nan 0.000 0.517 94 K N -0.688 119.616 120.400 -0.160 0.000 2.276 94 K HA 0.173 4.493 4.320 0.001 0.000 0.198 94 K C 1.287 177.818 176.600 -0.116 0.000 1.052 94 K CA 1.267 57.486 56.287 -0.112 0.000 0.984 94 K CB 0.412 32.852 32.500 -0.100 0.000 0.836 94 K HN 0.585 nan 8.250 nan 0.000 0.490 95 T N -1.144 113.296 114.554 -0.191 0.000 2.893 95 T HA 0.530 4.881 4.350 0.001 0.000 0.293 95 T C -0.654 174.035 174.700 -0.019 0.000 1.027 95 T CA -0.919 61.134 62.100 -0.078 0.000 0.988 95 T CB 1.450 70.317 68.868 -0.002 0.000 1.043 95 T HN -0.108 nan 8.240 nan 0.000 0.461 96 L N 2.612 123.888 121.223 0.088 0.000 2.309 96 L HA 0.740 5.081 4.340 0.001 0.000 0.282 96 L C 0.374 177.434 176.870 0.317 0.000 1.036 96 L CA -1.112 53.809 54.840 0.135 0.000 0.806 96 L CB 1.556 43.593 42.059 -0.036 0.000 1.220 96 L HN 0.979 nan 8.230 nan 0.000 0.429 97 A N 5.755 128.789 122.820 0.357 0.000 2.258 97 A HA 0.746 5.067 4.320 0.001 0.000 0.316 97 A C -0.557 177.089 177.584 0.102 0.000 1.279 97 A CA -0.366 51.785 52.037 0.190 0.000 0.876 97 A CB 0.170 19.131 19.000 -0.065 0.000 1.170 97 A HN 0.645 nan 8.150 nan 0.000 0.520 98 I N 2.670 123.296 120.570 0.093 0.000 2.389 98 I HA 0.220 4.391 4.170 0.001 0.000 0.288 98 I C -0.685 175.464 176.117 0.054 0.000 0.999 98 I CA -0.730 60.610 61.300 0.066 0.000 1.129 98 I CB 1.429 39.459 38.000 0.049 0.000 1.288 98 I HN 0.715 nan 8.210 nan 0.000 0.444 99 Y N 6.100 126.351 120.300 -0.081 0.000 2.336 99 Y HA 0.231 4.782 4.550 0.001 0.000 0.331 99 Y C -0.096 175.743 175.900 -0.102 0.000 1.211 99 Y CA -0.107 57.928 58.100 -0.109 0.000 1.346 99 Y CB 0.765 39.175 38.460 -0.084 0.000 1.271 99 Y HN 0.487 nan 8.280 nan 0.000 0.538 100 E N 3.281 123.128 120.200 -0.588 0.000 2.255 100 E HA 0.190 4.540 4.350 0.001 0.000 0.256 100 E C -1.365 174.899 176.600 -0.560 0.000 0.887 100 E CA -0.585 55.553 56.400 -0.435 0.000 0.782 100 E CB 1.593 31.129 29.700 -0.274 0.000 1.214 100 E HN 0.428 nan 8.360 nan 0.000 0.417 101 S N 4.607 120.078 115.700 -0.383 0.000 2.423 101 S HA 0.444 4.914 4.470 0.001 0.000 0.317 101 S C -2.487 171.998 174.600 -0.191 0.000 1.065 101 S CA -1.400 56.636 58.200 -0.275 0.000 1.111 101 S CB 0.408 63.524 63.200 -0.140 0.000 0.968 101 S HN 0.294 nan 8.310 nan 0.000 0.474 102 P HA 0.565 nan 4.420 nan 0.000 0.292 102 P C -1.468 175.749 177.300 -0.138 0.000 1.313 102 P CA -0.868 62.141 63.100 -0.152 0.000 0.965 102 P CB 1.970 33.584 31.700 -0.145 0.000 1.303 103 V N 1.632 121.446 119.914 -0.167 0.000 2.623 103 V HA 0.456 4.577 4.120 0.001 0.000 0.304 103 V C -0.398 175.564 176.094 -0.220 0.000 1.054 103 V CA -0.987 61.199 62.300 -0.190 0.000 0.882 103 V CB 1.756 33.412 31.823 -0.279 0.000 1.002 103 V HN 0.532 nan 8.190 nan 0.000 0.424 104 R N 5.710 126.122 120.500 -0.147 0.000 2.298 104 R HA 0.510 4.850 4.340 0.001 0.000 0.310 104 R C -0.911 175.293 176.300 -0.159 0.000 1.068 104 R CA -0.395 55.630 56.100 -0.125 0.000 0.957 104 R CB 0.649 30.914 30.300 -0.058 0.000 1.003 104 R HN 0.789 nan 8.270 nan 0.000 0.454 105 L N 4.484 125.607 121.223 -0.167 0.000 2.288 105 L HA 0.319 4.660 4.340 0.001 0.000 0.283 105 L C -0.106 176.720 176.870 -0.074 0.000 1.072 105 L CA -0.544 54.222 54.840 -0.123 0.000 0.862 105 L CB 0.993 42.967 42.059 -0.141 0.000 1.245 105 L HN 0.562 nan 8.230 nan 0.000 0.432 106 E N 1.055 121.171 120.200 -0.139 0.000 2.280 106 E HA 0.275 4.626 4.350 0.001 0.000 0.264 106 E C 0.957 177.477 176.600 -0.134 0.000 1.064 106 E CA -0.434 55.825 56.400 -0.235 0.000 0.900 106 E CB 1.248 30.564 29.700 -0.641 0.000 1.123 106 E HN 0.363 nan 8.360 nan 0.000 0.418 107 L N 0.287 121.464 121.223 -0.077 0.000 2.030 107 L HA -0.283 4.058 4.340 0.001 0.000 0.222 107 L C 1.361 178.227 176.870 -0.006 0.000 1.082 107 L CA 2.354 57.183 54.840 -0.018 0.000 0.785 107 L CB -0.432 41.631 42.059 0.006 0.000 0.895 107 L HN 0.698 nan 8.230 nan 0.000 0.439 108 T N -4.246 110.309 114.554 0.002 0.000 3.516 108 T HA 0.340 4.691 4.350 0.001 0.000 0.300 108 T C -0.335 174.405 174.700 0.066 0.000 0.995 108 T CA -0.544 61.570 62.100 0.022 0.000 0.982 108 T CB -0.203 68.689 68.868 0.041 0.000 1.199 108 T HN 0.622 nan 8.240 nan 0.000 0.481 109 H N -1.308 117.755 119.070 -0.012 0.000 2.950 109 H HA 0.638 5.194 4.556 0.001 0.000 0.307 109 H C -2.026 173.429 175.328 0.212 0.000 1.403 109 H CA -1.475 54.549 56.048 -0.039 0.000 1.145 109 H CB 0.462 30.219 29.762 -0.008 0.000 1.844 109 H HN 0.120 nan 8.280 nan 0.000 0.515 110 F N 0.141 120.156 119.950 0.109 0.000 2.522 110 F HA 0.435 4.963 4.527 0.001 0.000 0.324 110 F C -0.249 175.631 175.800 0.133 0.000 1.077 110 F CA -0.863 57.158 58.000 0.035 0.000 0.944 110 F CB 2.305 41.318 39.000 0.022 0.000 1.175 110 F HN 0.503 nan 8.300 nan 0.000 0.468 111 E N 2.301 122.641 120.200 0.234 0.000 2.267 111 E HA 0.235 4.586 4.350 0.001 0.000 0.248 111 E C -1.073 175.565 176.600 0.062 0.000 0.899 111 E CA -0.599 55.897 56.400 0.160 0.000 0.764 111 E CB 2.504 32.293 29.700 0.148 0.000 1.227 111 E HN 0.236 nan 8.360 nan 0.000 0.421 112 V N 4.123 124.075 119.914 0.063 0.000 2.557 112 V HA -0.090 4.030 4.120 0.001 0.000 0.301 112 V C 0.417 176.506 176.094 -0.007 0.000 1.026 112 V CA 0.434 62.743 62.300 0.016 0.000 1.137 112 V CB 0.460 32.300 31.823 0.029 0.000 0.917 112 V HN 0.585 nan 8.190 nan 0.000 0.484 113 Q N 5.639 125.415 119.800 -0.041 0.000 2.215 113 Q HA 0.475 4.815 4.340 0.001 0.000 0.256 113 Q C -2.327 173.634 176.000 -0.064 0.000 0.972 113 Q CA -2.344 53.428 55.803 -0.051 0.000 0.889 113 Q CB 0.928 29.623 28.738 -0.072 0.000 1.281 113 Q HN 0.442 nan 8.270 nan 0.000 0.456 114 P HA 0.036 nan 4.420 nan 0.000 0.268 114 P C -0.523 176.701 177.300 -0.127 0.000 1.205 114 P CA 0.077 63.135 63.100 -0.071 0.000 0.771 114 P CB 0.330 31.998 31.700 -0.054 0.000 0.858 115 T N 1.815 116.278 114.554 -0.151 0.000 2.900 115 T HA 0.365 4.716 4.350 0.001 0.000 0.307 115 T C 0.254 174.762 174.700 -0.320 0.000 1.065 115 T CA -0.512 61.409 62.100 -0.298 0.000 1.105 115 T CB 0.539 69.237 68.868 -0.282 0.000 0.979 115 T HN 0.338 nan 8.240 nan 0.000 0.544 116 R N 0.316 120.530 120.500 -0.477 0.000 2.855 116 R HA 0.734 5.075 4.340 0.001 0.000 0.266 116 R C -1.586 174.424 176.300 -0.483 0.000 1.034 116 R CA -1.127 54.728 56.100 -0.407 0.000 0.944 116 R CB 2.110 32.227 30.300 -0.305 0.000 1.219 116 R HN 0.446 nan 8.270 nan 0.000 0.474 117 V N 1.025 120.580 119.914 -0.598 0.000 2.487 117 V HA 0.649 4.770 4.120 0.001 0.000 0.298 117 V C -0.727 175.049 176.094 -0.529 0.000 1.028 117 V CA -0.636 61.323 62.300 -0.568 0.000 0.860 117 V CB 1.617 32.914 31.823 -0.877 0.000 0.991 117 V HN 0.905 nan 8.190 nan 0.000 0.427 118 A N 6.231 128.928 122.820 -0.205 0.000 2.330 118 A HA 0.897 5.218 4.320 0.001 0.000 0.327 118 A C -0.939 176.688 177.584 0.072 0.000 1.155 118 A CA -0.551 51.444 52.037 -0.070 0.000 0.803 118 A CB 0.913 19.947 19.000 0.056 0.000 1.208 118 A HN 0.787 nan 8.150 nan 0.000 0.477 119 L N 2.287 123.542 121.223 0.054 0.000 2.296 119 L HA 0.497 4.837 4.340 0.001 0.000 0.286 119 L C -1.253 175.644 176.870 0.045 0.000 1.023 119 L CA -0.496 54.436 54.840 0.154 0.000 0.812 119 L CB 1.061 43.238 42.059 0.196 0.000 1.223 119 L HN 0.705 nan 8.230 nan 0.000 0.421 120 Y N 0.431 120.767 120.300 0.061 0.000 2.429 120 Y HA 0.219 4.770 4.550 0.001 0.000 0.342 120 Y C 0.030 175.942 175.900 0.019 0.000 1.004 120 Y CA -0.966 57.153 58.100 0.031 0.000 1.075 120 Y CB 1.820 40.288 38.460 0.014 0.000 1.214 120 Y HN 0.519 nan 8.280 nan 0.000 0.455 121 D N 1.731 122.217 120.400 0.144 0.000 2.339 121 D HA 0.337 4.977 4.640 0.001 0.000 0.256 121 D C 0.792 177.151 176.300 0.097 0.000 1.214 121 D CA 0.340 54.390 54.000 0.083 0.000 0.877 121 D CB 1.372 42.204 40.800 0.054 0.000 1.111 121 D HN 0.678 nan 8.370 nan 0.000 0.478 122 A N 4.117 126.961 122.820 0.039 0.000 1.883 122 A HA -0.238 4.083 4.320 0.001 0.000 0.217 122 A C 1.953 179.625 177.584 0.147 0.000 1.186 122 A CA 1.823 53.885 52.037 0.041 0.000 0.624 122 A CB -0.711 18.248 19.000 -0.068 0.000 0.822 122 A HN 0.816 nan 8.150 nan 0.000 0.444 123 E N -0.533 119.725 120.200 0.097 0.000 2.110 123 E HA -0.186 4.165 4.350 0.001 0.000 0.193 123 E C 1.833 178.481 176.600 0.080 0.000 0.988 123 E CA 1.908 58.360 56.400 0.087 0.000 0.804 123 E CB -0.116 29.614 29.700 0.050 0.000 0.745 123 E HN 0.721 nan 8.360 nan 0.000 0.458 124 T N -2.285 112.316 114.554 0.080 0.000 3.022 124 T HA 0.182 4.533 4.350 0.001 0.000 0.250 124 T C 1.154 175.915 174.700 0.102 0.000 1.060 124 T CA 0.123 62.267 62.100 0.074 0.000 1.013 124 T CB 0.035 68.937 68.868 0.056 0.000 0.982 124 T HN 0.282 nan 8.240 nan 0.000 0.508 125 L N 1.899 123.208 121.223 0.143 0.000 3.865 125 L HA -0.166 4.174 4.340 0.001 0.000 0.408 125 L C 0.174 177.218 176.870 0.290 0.000 1.209 125 L CA 0.341 55.297 54.840 0.194 0.000 0.940 125 L CB -2.535 39.599 42.059 0.126 0.000 1.971 125 L HN 0.684 nan 8.230 nan 0.000 0.899 126 S N -0.565 115.270 115.700 0.225 0.000 2.525 126 S HA 0.575 5.046 4.470 0.001 0.000 0.290 126 S C 0.132 174.703 174.600 -0.047 0.000 1.152 126 S CA -0.944 57.338 58.200 0.136 0.000 1.072 126 S CB 2.364 65.592 63.200 0.046 0.000 1.027 126 S HN 0.372 nan 8.310 nan 0.000 0.500 127 R N 1.577 121.874 120.500 -0.338 0.000 2.351 127 R HA 0.229 4.569 4.340 0.001 0.000 0.318 127 R C 0.489 176.563 176.300 -0.377 0.000 1.055 127 R CA -0.387 55.193 56.100 -0.866 0.000 0.968 127 R CB 0.275 30.149 30.300 -0.710 0.000 0.974 127 R HN 0.653 nan 8.270 nan 0.000 0.439 128 R N 2.782 123.099 120.500 -0.306 0.000 2.307 128 R HA 0.185 4.526 4.340 0.001 0.000 0.200 128 R C -0.004 176.247 176.300 -0.082 0.000 0.893 128 R CA 0.317 56.339 56.100 -0.130 0.000 1.042 128 R CB 0.389 30.653 30.300 -0.059 0.000 1.059 128 R HN 0.555 nan 8.270 nan 0.000 0.530 129 K N -0.493 119.851 120.400 -0.093 0.000 2.610 129 K HA 0.542 4.862 4.320 0.001 0.000 0.278 129 K C -2.121 174.481 176.600 0.003 0.000 0.964 129 K CA -0.440 55.848 56.287 0.001 0.000 0.859 129 K CB 2.217 34.770 32.500 0.090 0.000 1.434 129 K HN -0.002 nan 8.250 nan 0.000 0.410 130 A N 2.817 125.670 122.820 0.054 0.000 2.465 130 A HA 0.736 5.057 4.320 0.001 0.000 0.292 130 A C -1.686 175.956 177.584 0.097 0.000 1.041 130 A CA -0.712 51.315 52.037 -0.016 0.000 0.718 130 A CB 0.413 19.367 19.000 -0.077 0.000 1.266 130 A HN 0.627 nan 8.150 nan 0.000 0.403 131 F N -0.019 119.900 119.950 -0.052 0.000 2.613 131 F HA 0.752 5.279 4.527 0.001 0.000 0.310 131 F C -0.248 175.518 175.800 -0.056 0.000 1.085 131 F CA -0.914 57.056 58.000 -0.050 0.000 0.945 131 F CB 1.285 40.259 39.000 -0.044 0.000 1.298 131 F HN 0.631 nan 8.300 nan 0.000 0.455 132 E N 1.672 121.932 120.200 0.100 0.000 2.415 132 E HA 0.467 4.817 4.350 0.001 0.000 0.263 132 E C -0.861 175.759 176.600 0.035 0.000 0.995 132 E CA -0.112 56.288 56.400 0.000 0.000 0.915 132 E CB 0.776 30.487 29.700 0.018 0.000 0.951 132 E HN 0.908 nan 8.360 nan 0.000 0.449 133 A N 5.602 128.383 122.820 -0.066 0.000 2.380 133 A HA 0.612 4.933 4.320 0.001 0.000 0.315 133 A C -2.523 175.053 177.584 -0.014 0.000 1.101 133 A CA -1.665 50.365 52.037 -0.012 0.000 0.771 133 A CB 1.303 20.301 19.000 -0.004 0.000 1.287 133 A HN 0.562 nan 8.150 nan 0.000 0.436 134 P HA 0.142 nan 4.420 nan 0.000 0.269 134 P C -0.468 176.854 177.300 0.036 0.000 1.215 134 P CA 0.095 63.110 63.100 -0.142 0.000 0.780 134 P CB 0.531 31.897 31.700 -0.557 0.000 0.898 135 R N 0.836 121.373 120.500 0.062 0.000 2.580 135 R HA 0.166 4.507 4.340 0.001 0.000 0.267 135 R C 0.760 177.156 176.300 0.160 0.000 1.125 135 R CA -0.487 55.704 56.100 0.152 0.000 1.188 135 R CB -0.080 30.272 30.300 0.088 0.000 1.155 135 R HN 0.480 nan 8.270 nan 0.000 0.586 136 Q N -0.934 118.970 119.800 0.173 0.000 2.481 136 Q HA -0.203 4.137 4.340 0.001 0.000 0.258 136 Q C -0.737 175.291 176.000 0.046 0.000 0.961 136 Q CA 0.527 56.398 55.803 0.114 0.000 1.121 136 Q CB -1.465 27.334 28.738 0.100 0.000 1.503 136 Q HN 0.509 nan 8.270 nan 0.000 0.544 137 I N 0.870 121.394 120.570 -0.076 0.000 2.371 137 I HA 0.057 4.227 4.170 0.001 0.000 0.290 137 I C 1.768 177.668 176.117 -0.361 0.000 1.028 137 I CA 0.446 61.581 61.300 -0.274 0.000 1.345 137 I CB 1.194 38.857 38.000 -0.562 0.000 1.407 137 I HN 0.260 nan 8.210 nan 0.000 0.501 138 T N 3.234 117.689 114.554 -0.165 0.000 2.967 138 T HA 0.237 4.587 4.350 0.001 0.000 0.238 138 T C 0.670 175.330 174.700 -0.068 0.000 1.024 138 T CA 0.029 62.101 62.100 -0.046 0.000 1.234 138 T CB 0.082 68.915 68.868 -0.058 0.000 0.931 138 T HN 0.338 nan 8.240 nan 0.000 0.417 139 M N 1.533 121.095 119.600 -0.063 0.000 2.367 139 M HA 0.534 5.015 4.480 0.001 0.000 0.339 139 M C -1.051 175.220 176.300 -0.048 0.000 1.177 139 M CA -0.554 54.735 55.300 -0.019 0.000 1.068 139 M CB 1.899 34.522 32.600 0.039 0.000 1.602 139 M HN 0.194 nan 8.290 nan 0.000 0.457 140 L N 2.123 123.334 121.223 -0.020 0.000 2.329 140 L HA 0.906 5.247 4.340 0.001 0.000 0.279 140 L C -0.577 176.295 176.870 0.003 0.000 1.014 140 L CA -0.684 54.123 54.840 -0.055 0.000 0.814 140 L CB 1.803 43.810 42.059 -0.086 0.000 1.257 140 L HN 0.836 nan 8.230 nan 0.000 0.424 141 A N 2.562 125.362 122.820 -0.034 0.000 2.488 141 A HA 0.617 4.938 4.320 0.001 0.000 0.298 141 A C -1.911 175.701 177.584 0.047 0.000 1.044 141 A CA -0.514 51.541 52.037 0.030 0.000 0.693 141 A CB 0.779 19.706 19.000 -0.121 0.000 1.272 141 A HN 0.637 nan 8.150 nan 0.000 0.402 142 W N 1.527 122.887 121.300 0.100 0.000 2.251 142 W HA 0.546 5.207 4.660 0.001 0.000 0.329 142 W C 0.809 177.418 176.519 0.150 0.000 1.234 142 W CA 0.611 58.010 57.345 0.089 0.000 1.228 142 W CB 1.225 30.724 29.460 0.064 0.000 1.135 142 W HN 0.954 nan 8.180 nan 0.000 0.576 143 A N 3.141 126.209 122.820 0.413 0.000 2.445 143 A HA 0.194 4.515 4.320 0.001 0.000 0.242 143 A C 1.480 179.233 177.584 0.281 0.000 1.075 143 A CA -0.365 51.911 52.037 0.399 0.000 0.777 143 A CB 0.500 19.666 19.000 0.277 0.000 1.013 143 A HN 0.782 nan 8.150 nan 0.000 0.493 144 R N 0.816 121.438 120.500 0.203 0.000 2.159 144 R HA -0.136 4.204 4.340 0.001 0.000 0.237 144 R C 0.606 176.968 176.300 0.103 0.000 1.131 144 R CA 1.677 57.861 56.100 0.139 0.000 0.982 144 R CB -0.304 30.060 30.300 0.107 0.000 0.868 144 R HN 0.936 nan 8.270 nan 0.000 0.453 145 D N -1.303 119.163 120.400 0.110 0.000 2.328 145 D HA 0.041 4.682 4.640 0.001 0.000 0.221 145 D C 1.051 177.393 176.300 0.070 0.000 1.072 145 D CA 0.625 54.669 54.000 0.073 0.000 0.850 145 D CB -0.119 40.722 40.800 0.068 0.000 0.922 145 D HN 0.197 nan 8.370 nan 0.000 0.516 146 G N 0.500 109.369 108.800 0.114 0.000 2.180 146 G HA2 -0.385 3.575 3.960 0.001 0.000 0.263 146 G HA3 -0.385 3.575 3.960 0.001 0.000 0.263 146 G C 1.150 176.168 174.900 0.197 0.000 0.989 146 G CA 1.115 46.294 45.100 0.133 0.000 0.692 146 G HN 0.679 nan 8.290 nan 0.000 0.526 147 S N -1.427 114.358 115.700 0.143 0.000 2.458 147 S HA 0.331 4.802 4.470 0.001 0.000 0.223 147 S C 0.918 175.545 174.600 0.045 0.000 1.019 147 S CA 1.132 59.386 58.200 0.089 0.000 0.937 147 S CB 0.476 63.706 63.200 0.049 0.000 0.788 147 S HN 0.623 nan 8.310 nan 0.000 0.511 148 K N 0.221 120.614 120.400 -0.012 0.000 2.395 148 K HA 0.611 4.932 4.320 0.001 0.000 0.247 148 K C -1.638 174.717 176.600 -0.408 0.000 0.973 148 K CA -0.725 55.403 56.287 -0.265 0.000 0.828 148 K CB 2.117 34.323 32.500 -0.491 0.000 1.272 148 K HN 0.059 nan 8.250 nan 0.000 0.439 149 L N 2.992 123.881 121.223 -0.555 0.000 2.349 149 L HA 0.464 4.805 4.340 0.001 0.000 0.278 149 L C -1.544 175.019 176.870 -0.511 0.000 0.996 149 L CA -0.790 53.684 54.840 -0.611 0.000 0.825 149 L CB 0.866 42.568 42.059 -0.595 0.000 1.243 149 L HN 0.643 nan 8.230 nan 0.000 0.412 150 Y N 2.134 122.341 120.300 -0.155 0.000 2.361 150 Y HA 0.626 5.177 4.550 0.001 0.000 0.332 150 Y C 0.828 176.673 175.900 -0.092 0.000 1.101 150 Y CA -0.654 57.393 58.100 -0.089 0.000 1.137 150 Y CB 1.994 40.403 38.460 -0.085 0.000 1.207 150 Y HN 0.549 nan 8.280 nan 0.000 0.463 151 G N 3.075 111.948 108.800 0.122 0.000 2.626 151 G HA2 0.444 4.405 3.960 0.001 0.000 0.304 151 G HA3 0.444 4.405 3.960 0.001 0.000 0.304 151 G C -1.609 173.318 174.900 0.044 0.000 1.385 151 G CA -0.710 44.420 45.100 0.050 0.000 0.957 151 G HN 0.643 nan 8.290 nan 0.000 0.504 152 L N 3.749 124.957 121.223 -0.026 0.000 2.334 152 L HA 0.477 4.818 4.340 0.001 0.000 0.286 152 L C 0.793 177.633 176.870 -0.049 0.000 1.108 152 L CA 0.058 54.861 54.840 -0.061 0.000 0.875 152 L CB 0.157 42.181 42.059 -0.058 0.000 1.246 152 L HN 0.660 nan 8.230 nan 0.000 0.439 153 G N 3.159 111.925 108.800 -0.057 0.000 3.234 153 G HA2 0.261 4.222 3.960 0.001 0.000 0.159 153 G HA3 0.261 4.222 3.960 0.001 0.000 0.159 153 G C 0.672 175.549 174.900 -0.038 0.000 1.175 153 G CA -0.451 44.668 45.100 0.033 0.000 0.900 153 G HN 0.548 nan 8.290 nan 0.000 0.621 154 R N -0.098 120.426 120.500 0.041 0.000 2.241 154 R HA 0.084 4.425 4.340 0.001 0.000 0.224 154 R C -0.285 175.959 176.300 -0.094 0.000 1.101 154 R CA 1.120 57.223 56.100 0.005 0.000 0.995 154 R CB 0.018 30.359 30.300 0.068 0.000 0.870 154 R HN 0.346 nan 8.270 nan 0.000 0.463 155 D N -1.376 118.861 120.400 -0.272 0.000 2.583 155 D HA 0.092 4.732 4.640 0.001 0.000 0.248 155 D C -1.415 174.536 176.300 -0.582 0.000 1.209 155 D CA -0.665 53.122 54.000 -0.354 0.000 0.848 155 D CB 1.592 42.229 40.800 -0.271 0.000 1.431 155 D HN -0.184 nan 8.370 nan 0.000 0.436 156 L N 2.962 123.973 121.223 -0.354 0.000 2.433 156 L HA 0.131 4.472 4.340 0.001 0.000 0.284 156 L C -0.512 176.236 176.870 -0.204 0.000 1.120 156 L CA 0.324 55.013 54.840 -0.252 0.000 0.879 156 L CB -0.782 41.184 42.059 -0.155 0.000 1.232 156 L HN 0.310 nan 8.230 nan 0.000 0.454 157 H N 4.582 123.677 119.070 0.043 0.000 2.690 157 H HA 0.222 4.779 4.556 0.001 0.000 0.314 157 H C -0.333 175.048 175.328 0.089 0.000 1.069 157 H CA -0.447 55.634 56.048 0.054 0.000 1.436 157 H CB 1.369 31.152 29.762 0.034 0.000 1.462 157 H HN 0.299 nan 8.280 nan 0.000 0.511 158 V N 6.412 126.440 119.914 0.190 0.000 2.333 158 V HA 0.220 4.341 4.120 0.001 0.000 0.274 158 V C 0.397 176.486 176.094 -0.009 0.000 1.028 158 V CA -0.311 62.037 62.300 0.081 0.000 0.851 158 V CB 0.497 32.386 31.823 0.110 0.000 1.000 158 V HN 0.660 nan 8.190 nan 0.000 0.456 159 M N 3.611 123.151 119.600 -0.101 0.000 2.528 159 M HA 0.481 4.961 4.480 0.001 0.000 0.321 159 M C -0.662 175.539 176.300 -0.165 0.000 1.153 159 M CA -0.577 54.675 55.300 -0.080 0.000 0.951 159 M CB 2.052 34.680 32.600 0.046 0.000 1.705 159 M HN 0.454 nan 8.290 nan 0.000 0.451 160 D N 3.236 123.526 120.400 -0.184 0.000 2.396 160 D HA 0.291 4.932 4.640 0.001 0.000 0.225 160 D C -2.071 174.059 176.300 -0.283 0.000 1.121 160 D CA -2.023 51.863 54.000 -0.190 0.000 0.853 160 D CB 1.475 42.177 40.800 -0.163 0.000 1.043 160 D HN 0.183 nan 8.370 nan 0.000 0.500 161 P HA -0.082 nan 4.420 nan 0.000 0.222 161 P C 1.066 178.296 177.300 -0.115 0.000 1.147 161 P CA 0.479 63.515 63.100 -0.106 0.000 0.790 161 P CB 0.570 32.332 31.700 0.104 0.000 0.780 162 E N -0.100 120.043 120.200 -0.095 0.000 2.028 162 E HA -0.048 4.303 4.350 0.001 0.000 0.190 162 E C 1.899 178.416 176.600 -0.139 0.000 0.984 162 E CA 1.385 57.742 56.400 -0.072 0.000 0.800 162 E CB -0.581 29.095 29.700 -0.041 0.000 0.758 162 E HN 0.073 nan 8.360 nan 0.000 0.448 163 A N -0.373 122.331 122.820 -0.194 0.000 2.132 163 A HA 0.255 4.576 4.320 0.001 0.000 0.213 163 A C 1.414 178.784 177.584 -0.356 0.000 1.154 163 A CA 1.052 52.964 52.037 -0.207 0.000 0.753 163 A CB -0.237 18.666 19.000 -0.162 0.000 0.826 163 A HN 0.298 nan 8.150 nan 0.000 0.469 164 G N 0.352 108.752 108.800 -0.667 0.000 2.333 164 G HA2 -0.089 3.872 3.960 0.001 0.000 0.296 164 G HA3 -0.089 3.872 3.960 0.001 0.000 0.296 164 G C 0.219 174.539 174.900 -0.966 0.000 1.059 164 G CA 0.942 45.146 45.100 -1.494 0.000 1.050 164 G HN 1.659 nan 8.290 nan 0.000 0.508 165 T N -3.196 110.988 114.554 -0.616 0.000 2.841 165 T HA 0.696 5.046 4.350 0.001 0.000 0.296 165 T C -0.537 174.091 174.700 -0.121 0.000 1.166 165 T CA -0.926 61.032 62.100 -0.236 0.000 1.007 165 T CB 2.289 71.063 68.868 -0.157 0.000 1.253 165 T HN 1.258 nan 8.240 nan 0.000 0.511 166 L N 2.960 124.164 121.223 -0.032 0.000 2.259 166 L HA 0.542 4.883 4.340 0.001 0.000 0.288 166 L C 1.016 177.884 176.870 -0.003 0.000 1.051 166 L CA -0.323 54.520 54.840 0.005 0.000 0.824 166 L CB 0.797 42.868 42.059 0.020 0.000 1.206 166 L HN 0.745 nan 8.230 nan 0.000 0.429 167 V N 1.146 121.056 119.914 -0.008 0.000 2.992 167 V HA 0.355 4.475 4.120 0.001 0.000 0.250 167 V C 0.548 176.656 176.094 0.023 0.000 1.090 167 V CA 0.418 62.715 62.300 -0.004 0.000 1.101 167 V CB -0.323 31.486 31.823 -0.023 0.000 0.743 167 V HN 0.813 nan 8.190 nan 0.000 0.468 168 E N -0.334 119.894 120.200 0.047 0.000 2.372 168 E HA 0.380 4.731 4.350 0.001 0.000 0.279 168 E C -2.054 174.603 176.600 0.095 0.000 0.946 168 E CA -0.648 55.790 56.400 0.063 0.000 0.769 168 E CB 2.349 32.084 29.700 0.059 0.000 1.230 168 E HN 0.257 nan 8.360 nan 0.000 0.442 169 D N 2.592 123.040 120.400 0.080 0.000 2.481 169 D HA 0.290 4.931 4.640 0.001 0.000 0.246 169 D C -1.221 175.089 176.300 0.017 0.000 1.109 169 D CA -0.419 53.622 54.000 0.069 0.000 0.845 169 D CB 1.449 42.305 40.800 0.094 0.000 1.160 169 D HN 0.148 nan 8.370 nan 0.000 0.534 170 K N 3.255 123.644 120.400 -0.019 0.000 2.262 170 K HA 0.343 4.663 4.320 0.001 0.000 0.282 170 K C -2.386 174.176 176.600 -0.065 0.000 1.066 170 K CA -1.664 54.603 56.287 -0.033 0.000 0.901 170 K CB 1.074 33.545 32.500 -0.048 0.000 1.089 170 K HN 0.095 nan 8.250 nan 0.000 0.476 171 P HA -0.074 nan 4.420 nan 0.000 0.263 171 P C -0.238 177.032 177.300 -0.050 0.000 1.175 171 P CA 0.621 63.711 63.100 -0.015 0.000 0.761 171 P CB 0.562 32.285 31.700 0.038 0.000 0.794 172 I N 1.104 121.632 120.570 -0.070 0.000 3.557 172 I HA -0.038 4.132 4.170 0.001 0.000 0.259 172 I C 2.282 178.361 176.117 -0.063 0.000 1.108 172 I CA -0.121 61.091 61.300 -0.147 0.000 1.536 172 I CB -0.525 37.355 38.000 -0.200 0.000 1.727 172 I HN 0.302 nan 8.210 nan 0.000 0.408 173 Q N 1.788 121.563 119.800 -0.041 0.000 2.156 173 Q HA -0.263 4.077 4.340 0.001 0.000 0.211 173 Q C 1.360 177.386 176.000 0.044 0.000 0.995 173 Q CA 2.681 58.487 55.803 0.005 0.000 0.877 173 Q CB -0.022 28.723 28.738 0.010 0.000 0.920 173 Q HN 0.559 nan 8.270 nan 0.000 0.416 174 S N -1.676 114.054 115.700 0.051 0.000 2.588 174 S HA 0.102 4.572 4.470 0.001 0.000 0.245 174 S C -0.529 174.118 174.600 0.078 0.000 1.021 174 S CA -0.865 57.369 58.200 0.056 0.000 1.006 174 S CB -0.356 62.863 63.200 0.031 0.000 0.830 174 S HN 0.449 nan 8.310 nan 0.000 0.468 175 W N 3.990 125.236 121.300 -0.090 0.000 2.397 175 W HA 0.229 4.890 4.660 0.001 0.000 0.327 175 W C 0.040 176.547 176.519 -0.020 0.000 1.421 175 W CA 0.277 57.561 57.345 -0.102 0.000 1.288 175 W CB -0.049 29.272 29.460 -0.231 0.000 1.312 175 W HN 0.403 nan 8.180 nan 0.000 0.559 176 E N 3.192 122.980 120.200 -0.686 0.000 2.199 176 E HA -0.297 4.054 4.350 0.001 0.000 0.208 176 E C 1.173 177.605 176.600 -0.281 0.000 1.310 176 E CA 0.990 57.001 56.400 -0.648 0.000 0.709 176 E CB -1.608 27.367 29.700 -1.208 0.000 1.127 176 E HN 0.698 nan 8.360 nan 0.000 0.354 177 A N 0.597 123.331 122.820 -0.143 0.000 2.019 177 A HA -0.177 4.144 4.320 0.001 0.000 0.219 177 A C 1.887 179.432 177.584 -0.064 0.000 1.164 177 A CA 1.620 53.624 52.037 -0.054 0.000 0.644 177 A CB -0.047 18.938 19.000 -0.025 0.000 0.805 177 A HN 0.294 nan 8.150 nan 0.000 0.449 178 E N -0.521 119.622 120.200 -0.095 0.000 2.347 178 E HA -0.020 4.331 4.350 0.001 0.000 0.196 178 E C 1.503 178.026 176.600 -0.129 0.000 1.008 178 E CA 1.545 57.889 56.400 -0.093 0.000 0.852 178 E CB -0.370 29.276 29.700 -0.090 0.000 0.783 178 E HN 0.545 nan 8.360 nan 0.000 0.505 179 T N -1.192 113.258 114.554 -0.173 0.000 3.114 179 T HA 0.166 4.516 4.350 0.001 0.000 0.240 179 T C -0.148 174.315 174.700 -0.395 0.000 0.983 179 T CA 0.204 62.114 62.100 -0.315 0.000 1.151 179 T CB -0.036 68.579 68.868 -0.422 0.000 0.974 179 T HN -0.002 nan 8.240 nan 0.000 0.442 180 Y N 0.997 121.215 120.300 -0.137 0.000 2.496 180 Y HA 0.726 5.277 4.550 0.001 0.000 0.331 180 Y C 0.455 176.370 175.900 0.025 0.000 1.140 180 Y CA -1.711 56.377 58.100 -0.020 0.000 1.166 180 Y CB 0.711 39.223 38.460 0.087 0.000 1.249 180 Y HN 0.143 nan 8.280 nan 0.000 0.479 181 A N 1.096 124.065 122.820 0.249 0.000 2.332 181 A HA 0.205 4.526 4.320 0.001 0.000 0.258 181 A C -0.088 177.631 177.584 0.225 0.000 1.087 181 A CA -0.690 51.453 52.037 0.177 0.000 0.802 181 A CB 0.172 19.261 19.000 0.148 0.000 1.042 181 A HN 0.805 nan 8.150 nan 0.000 0.489 182 Q N 0.745 120.643 119.800 0.163 0.000 2.320 182 Q HA 0.041 4.381 4.340 0.001 0.000 0.311 182 Q C -2.141 173.969 176.000 0.183 0.000 1.083 182 Q CA -0.879 55.014 55.803 0.151 0.000 1.001 182 Q CB -0.017 28.785 28.738 0.107 0.000 1.074 182 Q HN 0.377 nan 8.270 nan 0.000 0.379 183 P HA -0.028 nan 4.420 nan 0.000 0.268 183 P C -1.223 176.165 177.300 0.147 0.000 1.204 183 P CA 0.094 63.278 63.100 0.140 0.000 0.768 183 P CB 0.554 32.123 31.700 -0.218 0.000 0.842 184 D N 3.159 123.716 120.400 0.261 0.000 2.280 184 D HA 0.266 4.906 4.640 0.001 0.000 0.236 184 D C -1.223 175.255 176.300 0.297 0.000 1.082 184 D CA -0.250 53.905 54.000 0.257 0.000 0.834 184 D CB 0.701 41.686 40.800 0.308 0.000 1.100 184 D HN -0.075 nan 8.370 nan 0.000 0.486 185 V N 5.543 125.576 119.914 0.197 0.000 2.443 185 V HA 0.333 4.454 4.120 0.001 0.000 0.293 185 V C -0.062 176.139 176.094 0.178 0.000 1.021 185 V CA -0.823 61.587 62.300 0.183 0.000 0.848 185 V CB 1.818 33.678 31.823 0.062 0.000 0.998 185 V HN 0.533 nan 8.190 nan 0.000 0.424 186 L N 4.927 126.305 121.223 0.259 0.000 2.384 186 L HA 0.837 5.178 4.340 0.001 0.000 0.261 186 L C -0.062 176.965 176.870 0.261 0.000 1.024 186 L CA -0.265 54.719 54.840 0.241 0.000 0.899 186 L CB 0.929 43.206 42.059 0.364 0.000 1.243 186 L HN 0.785 nan 8.230 nan 0.000 0.449 187 A N 3.776 126.656 122.820 0.099 0.000 2.335 187 A HA 0.646 4.967 4.320 0.001 0.000 0.304 187 A C -0.225 177.240 177.584 -0.199 0.000 1.118 187 A CA -0.331 51.762 52.037 0.092 0.000 0.757 187 A CB 1.883 20.937 19.000 0.089 0.000 1.188 187 A HN 0.425 nan 8.150 nan 0.000 0.460 188 V N 2.195 121.825 119.914 -0.473 0.000 3.392 188 V HA 0.147 4.268 4.120 0.001 0.000 0.294 188 V C -0.696 174.908 176.094 -0.817 0.000 1.561 188 V CA -0.144 61.562 62.300 -0.990 0.000 1.056 188 V CB 0.039 30.745 31.823 -1.861 0.000 0.882 188 V HN 0.828 nan 8.190 nan 0.000 0.440 189 W N 2.215 123.459 121.300 -0.092 0.000 2.314 189 W HA 0.452 5.113 4.660 0.001 0.000 0.310 189 W C -0.168 176.374 176.519 0.038 0.000 1.075 189 W CA -0.678 56.661 57.345 -0.009 0.000 1.253 189 W CB 0.598 30.068 29.460 0.017 0.000 1.238 189 W HN 0.195 nan 8.180 nan 0.000 0.440 190 N N 4.020 122.832 118.700 0.186 0.000 2.401 190 N HA 0.040 4.781 4.740 0.001 0.000 0.255 190 N C 0.264 175.810 175.510 0.060 0.000 1.110 190 N CA 0.313 53.438 53.050 0.125 0.000 0.949 190 N CB 0.837 39.382 38.487 0.095 0.000 1.110 190 N HN 0.464 nan 8.380 nan 0.000 0.490 191 Q N 0.978 120.780 119.800 0.003 0.000 2.601 191 Q HA 0.070 4.410 4.340 0.001 0.000 0.284 191 Q C -0.106 175.892 176.000 -0.003 0.000 0.736 191 Q CA -0.461 55.339 55.803 -0.006 0.000 1.048 191 Q CB -0.496 28.312 28.738 0.117 0.000 1.438 191 Q HN 0.685 nan 8.270 nan 0.000 0.370 192 H N -1.063 118.077 119.070 0.117 0.000 2.652 192 H HA 0.224 4.780 4.556 0.001 0.000 0.274 192 H C 0.283 175.672 175.328 0.102 0.000 1.021 192 H CA 0.403 56.510 56.048 0.098 0.000 1.187 192 H CB 0.529 30.341 29.762 0.082 0.000 1.505 192 H HN 0.193 nan 8.280 nan 0.000 0.530 193 E N 2.034 122.212 120.200 -0.036 0.000 2.065 193 E HA -0.179 4.171 4.350 0.001 0.000 0.201 193 E C 2.217 178.895 176.600 0.129 0.000 1.016 193 E CA 2.029 58.485 56.400 0.094 0.000 0.818 193 E CB -0.212 29.515 29.700 0.044 0.000 0.749 193 E HN 0.293 nan 8.360 nan 0.000 0.453 194 S N -0.049 115.715 115.700 0.108 0.000 2.382 194 S HA -0.142 4.329 4.470 0.001 0.000 0.228 194 S C 1.997 176.664 174.600 0.111 0.000 1.027 194 S CA 1.391 59.655 58.200 0.106 0.000 0.991 194 S CB -0.255 63.007 63.200 0.104 0.000 0.823 194 S HN 0.470 nan 8.310 nan 0.000 0.469 195 S N -0.598 115.177 115.700 0.125 0.000 2.506 195 S HA 0.441 4.911 4.470 0.001 0.000 0.219 195 S C 1.467 176.133 174.600 0.109 0.000 1.031 195 S CA 0.571 58.837 58.200 0.109 0.000 0.911 195 S CB 0.254 63.517 63.200 0.103 0.000 0.812 195 S HN 0.742 nan 8.310 nan 0.000 0.497 196 G N 0.732 109.624 108.800 0.153 0.000 2.143 196 G HA2 -0.205 3.756 3.960 0.001 0.000 0.248 196 G HA3 -0.205 3.756 3.960 0.001 0.000 0.248 196 G C -0.094 174.853 174.900 0.079 0.000 0.991 196 G CA 0.182 45.367 45.100 0.140 0.000 0.689 196 G HN 0.872 nan 8.290 nan 0.000 0.522 197 V N 1.106 121.081 119.914 0.101 0.000 2.407 197 V HA 0.605 4.726 4.120 0.001 0.000 0.291 197 V C 0.409 176.547 176.094 0.074 0.000 1.018 197 V CA -0.475 61.846 62.300 0.037 0.000 0.842 197 V CB 1.767 33.603 31.823 0.021 0.000 0.996 197 V HN 0.450 nan 8.190 nan 0.000 0.426 198 M N 5.284 124.875 119.600 -0.015 0.000 2.105 198 M HA 0.691 5.172 4.480 0.001 0.000 0.350 198 M C -0.096 176.201 176.300 -0.004 0.000 1.308 198 M CA 0.044 55.362 55.300 0.029 0.000 1.108 198 M CB 0.468 33.016 32.600 -0.086 0.000 1.622 198 M HN 0.774 nan 8.290 nan 0.000 0.468 199 A N 3.744 126.584 122.820 0.034 0.000 2.414 199 A HA 0.833 5.154 4.320 0.001 0.000 0.306 199 A C -0.789 176.794 177.584 -0.002 0.000 1.054 199 A CA -0.597 51.429 52.037 -0.018 0.000 0.724 199 A CB 2.063 21.037 19.000 -0.043 0.000 1.267 199 A HN 0.707 nan 8.150 nan 0.000 0.418 200 T N 2.575 117.106 114.554 -0.037 0.000 2.956 200 T HA 0.724 5.075 4.350 0.001 0.000 0.312 200 T C -3.185 171.461 174.700 -0.089 0.000 1.151 200 T CA -1.519 60.572 62.100 -0.016 0.000 1.024 200 T CB 1.996 70.890 68.868 0.044 0.000 1.140 200 T HN 0.467 nan 8.240 nan 0.000 0.473 201 P HA 0.465 nan 4.420 nan 0.000 0.276 201 P C -1.210 175.899 177.300 -0.320 0.000 1.244 201 P CA -0.374 62.514 63.100 -0.353 0.000 0.801 201 P CB 0.490 31.991 31.700 -0.333 0.000 1.006 202 F N -0.222 119.335 119.950 -0.655 0.000 2.599 202 F HA 0.686 5.213 4.527 0.001 0.000 0.311 202 F C -1.737 173.600 175.800 -0.773 0.000 1.076 202 F CA -1.534 56.143 58.000 -0.538 0.000 0.937 202 F CB 1.077 39.878 39.000 -0.332 0.000 1.282 202 F HN 0.139 nan 8.300 nan 0.000 0.460 203 Y N 0.649 121.102 120.300 0.255 0.000 2.409 203 Y HA 0.708 5.258 4.550 0.001 0.000 0.343 203 Y C 0.414 176.498 175.900 0.308 0.000 0.973 203 Y CA -0.762 57.451 58.100 0.188 0.000 1.064 203 Y CB 2.095 40.672 38.460 0.194 0.000 1.207 203 Y HN 1.030 nan 8.280 nan 0.000 0.452 204 T N 0.742 115.533 114.554 0.394 0.000 2.645 204 T HA 0.914 5.264 4.350 0.001 0.000 0.300 204 T C -1.775 173.118 174.700 0.322 0.000 1.210 204 T CA -0.356 61.987 62.100 0.405 0.000 1.034 204 T CB 1.291 70.476 68.868 0.529 0.000 1.537 204 T HN 0.920 nan 8.240 nan 0.000 0.492 205 A N 1.138 124.116 122.820 0.262 0.000 2.572 205 A HA 0.806 5.126 4.320 0.001 0.000 0.295 205 A C -1.108 176.490 177.584 0.024 0.000 1.072 205 A CA -0.808 51.239 52.037 0.017 0.000 0.691 205 A CB 1.478 20.286 19.000 -0.320 0.000 1.291 205 A HN 0.655 nan 8.150 nan 0.000 0.404 206 R N 1.420 121.855 120.500 -0.108 0.000 2.370 206 R HA 0.171 4.512 4.340 0.001 0.000 0.309 206 R C 0.591 176.784 176.300 -0.179 0.000 1.059 206 R CA -0.007 55.961 56.100 -0.219 0.000 0.981 206 R CB 0.620 30.805 30.300 -0.193 0.000 0.972 206 R HN 0.811 nan 8.270 nan 0.000 0.437 207 K N 1.090 121.384 120.400 -0.177 0.000 2.148 207 K HA -0.136 4.184 4.320 0.001 0.000 0.204 207 K C 0.604 177.143 176.600 -0.102 0.000 1.050 207 K CA 1.617 57.835 56.287 -0.114 0.000 0.942 207 K CB 0.181 32.624 32.500 -0.094 0.000 0.724 207 K HN 0.548 nan 8.250 nan 0.000 0.446 208 D N 0.346 120.674 120.400 -0.120 0.000 2.413 208 D HA 0.024 4.664 4.640 0.001 0.000 0.237 208 D C -0.021 176.233 176.300 -0.077 0.000 1.171 208 D CA 0.178 54.124 54.000 -0.090 0.000 0.839 208 D CB -0.319 40.425 40.800 -0.092 0.000 0.950 208 D HN 0.084 nan 8.370 nan 0.000 0.499 209 I N 0.254 120.773 120.570 -0.085 0.000 2.533 209 I HA 0.104 4.274 4.170 0.001 0.000 0.290 209 I C -0.039 176.044 176.117 -0.057 0.000 1.056 209 I CA -1.210 60.050 61.300 -0.068 0.000 1.057 209 I CB 1.974 39.926 38.000 -0.080 0.000 1.240 209 I HN -0.167 nan 8.210 nan 0.000 0.423 210 D N 9.111 129.496 120.400 -0.025 0.000 2.662 210 D HA -0.055 4.585 4.640 0.001 0.000 0.233 210 D C -1.382 174.925 176.300 0.011 0.000 1.129 210 D CA -0.696 53.303 54.000 -0.001 0.000 0.851 210 D CB 1.257 42.066 40.800 0.014 0.000 1.152 210 D HN 0.304 nan 8.370 nan 0.000 0.507 211 P HA -0.103 nan 4.420 nan 0.000 0.228 211 P C 0.735 178.165 177.300 0.218 0.000 1.151 211 P CA 0.641 63.794 63.100 0.088 0.000 0.770 211 P CB 0.217 31.974 31.700 0.094 0.000 0.786 212 A N -0.479 122.422 122.820 0.135 0.000 2.021 212 A HA -0.028 4.293 4.320 0.001 0.000 0.216 212 A C 1.309 178.978 177.584 0.141 0.000 1.163 212 A CA 0.399 52.511 52.037 0.124 0.000 0.676 212 A CB -0.772 18.270 19.000 0.070 0.000 0.818 212 A HN 0.055 nan 8.150 nan 0.000 0.453 213 D N 0.169 120.648 120.400 0.132 0.000 2.346 213 D HA 0.198 4.838 4.640 0.001 0.000 0.260 213 D C -1.810 174.615 176.300 0.209 0.000 1.252 213 D CA -1.763 52.309 54.000 0.120 0.000 0.895 213 D CB 1.172 42.013 40.800 0.068 0.000 1.097 213 D HN 0.014 nan 8.370 nan 0.000 0.489 214 P HA -0.113 nan 4.420 nan 0.000 0.222 214 P C 0.995 178.452 177.300 0.262 0.000 1.142 214 P CA 1.186 64.427 63.100 0.236 0.000 0.788 214 P CB 0.130 31.894 31.700 0.108 0.000 0.767 215 T N -4.658 109.992 114.554 0.161 0.000 3.148 215 T HA 0.264 4.615 4.350 0.001 0.000 0.253 215 T C 1.626 176.373 174.700 0.077 0.000 1.134 215 T CA 0.518 62.688 62.100 0.116 0.000 1.051 215 T CB -0.510 68.400 68.868 0.070 0.000 0.959 215 T HN -0.023 nan 8.240 nan 0.000 0.525 216 A N 0.552 123.398 122.820 0.042 0.000 1.970 216 A HA 0.259 4.580 4.320 0.001 0.000 0.216 216 A C 0.352 177.765 177.584 -0.284 0.000 1.170 216 A CA 0.085 52.013 52.037 -0.181 0.000 0.645 216 A CB -0.589 18.197 19.000 -0.356 0.000 0.816 216 A HN 0.600 nan 8.150 nan 0.000 0.447 217 Y N 1.255 121.614 120.300 0.099 0.000 2.402 217 Y HA 0.461 5.011 4.550 0.001 0.000 0.333 217 Y C 0.583 176.572 175.900 0.147 0.000 1.076 217 Y CA -0.316 57.864 58.100 0.132 0.000 1.299 217 Y CB 0.504 39.032 38.460 0.114 0.000 1.197 217 Y HN 0.124 nan 8.280 nan 0.000 0.517 218 R N 1.327 121.975 120.500 0.247 0.000 2.803 218 R HA 0.532 4.873 4.340 0.001 0.000 0.276 218 R C -0.821 175.546 176.300 0.111 0.000 0.978 218 R CA -0.996 55.217 56.100 0.189 0.000 0.939 218 R CB 1.528 31.958 30.300 0.216 0.000 1.179 218 R HN 0.485 nan 8.270 nan 0.000 0.472 219 T N 0.766 115.320 114.554 0.000 0.000 2.771 219 T HA 0.583 4.934 4.350 0.001 0.000 0.281 219 T C 0.197 174.550 174.700 -0.579 0.000 0.982 219 T CA -0.526 61.439 62.100 -0.224 0.000 0.978 219 T CB 1.693 70.561 68.868 0.000 0.000 0.930 219 T HN 0.666 nan 8.240 nan 0.000 0.447 220 G N 2.071 110.143 108.800 -1.212 0.000 2.568 220 G HA2 0.707 4.667 3.960 0.001 0.000 0.313 220 G HA3 0.707 4.667 3.960 0.001 0.000 0.313 220 G C -1.558 172.525 174.900 -1.361 0.000 1.227 220 G CA -0.549 43.563 45.100 -1.647 0.000 0.979 220 G HN 0.547 nan 8.290 nan 0.000 0.486 221 L N 0.620 121.356 121.223 -0.811 0.000 2.362 221 L HA 0.559 4.899 4.340 0.001 0.000 0.275 221 L C -0.787 176.002 176.870 -0.135 0.000 0.998 221 L CA -0.689 53.880 54.840 -0.451 0.000 0.820 221 L CB 1.469 43.254 42.059 -0.456 0.000 1.270 221 L HN 0.491 nan 8.230 nan 0.000 0.415 222 L N 4.540 125.727 121.223 -0.061 0.000 2.305 222 L HA 0.580 4.920 4.340 0.001 0.000 0.284 222 L C -0.375 176.416 176.870 -0.132 0.000 1.013 222 L CA -0.132 54.645 54.840 -0.105 0.000 0.819 222 L CB 1.639 43.624 42.059 -0.123 0.000 1.227 222 L HN 0.789 nan 8.230 nan 0.000 0.417 223 T N 2.264 116.731 114.554 -0.145 0.000 2.809 223 T HA 0.538 4.888 4.350 0.001 0.000 0.284 223 T C -0.507 174.109 174.700 -0.142 0.000 0.992 223 T CA -0.649 61.376 62.100 -0.124 0.000 0.957 223 T CB 1.586 70.389 68.868 -0.107 0.000 0.942 223 T HN 0.509 nan 8.240 nan 0.000 0.439 224 M N 3.894 123.403 119.600 -0.153 0.000 2.044 224 M HA 0.370 4.850 4.480 0.001 0.000 0.333 224 M C -0.868 175.309 176.300 -0.205 0.000 1.004 224 M CA -1.126 54.043 55.300 -0.218 0.000 0.954 224 M CB 0.734 33.169 32.600 -0.276 0.000 1.468 224 M HN 0.696 nan 8.290 nan 0.000 0.414 225 D N 4.793 125.088 120.400 -0.176 0.000 2.325 225 D HA 0.124 4.765 4.640 0.001 0.000 0.251 225 D C 0.621 176.828 176.300 -0.155 0.000 1.196 225 D CA 0.053 53.980 54.000 -0.120 0.000 0.866 225 D CB 0.797 41.553 40.800 -0.072 0.000 1.101 225 D HN 0.837 nan 8.370 nan 0.000 0.476 226 L N 3.057 124.210 121.223 -0.116 0.000 2.465 226 L HA -0.055 4.286 4.340 0.001 0.000 0.224 226 L C 1.973 178.878 176.870 0.058 0.000 1.145 226 L CA 0.414 55.222 54.840 -0.053 0.000 0.834 226 L CB -0.100 41.949 42.059 -0.017 0.000 0.944 226 L HN 0.369 nan 8.230 nan 0.000 0.451 227 E N 0.515 120.736 120.200 0.034 0.000 2.057 227 E HA -0.126 4.224 4.350 0.001 0.000 0.190 227 E C 2.141 178.771 176.600 0.050 0.000 0.969 227 E CA 1.643 58.077 56.400 0.056 0.000 0.812 227 E CB 0.023 29.751 29.700 0.046 0.000 0.777 227 E HN 0.310 nan 8.360 nan 0.000 0.455 228 T N -3.152 111.415 114.554 0.021 0.000 3.081 228 T HA 0.217 4.568 4.350 0.001 0.000 0.255 228 T C 1.544 176.255 174.700 0.019 0.000 1.113 228 T CA 0.673 62.784 62.100 0.019 0.000 1.082 228 T CB -0.041 68.828 68.868 0.002 0.000 0.939 228 T HN 0.375 nan 8.240 nan 0.000 0.506 229 G N 1.157 109.955 108.800 -0.003 0.000 2.155 229 G HA2 -0.205 3.756 3.960 0.001 0.000 0.257 229 G HA3 -0.205 3.756 3.960 0.001 0.000 0.257 229 G C -0.242 174.612 174.900 -0.076 0.000 0.983 229 G CA 0.104 45.197 45.100 -0.012 0.000 0.676 229 G HN 0.595 nan 8.290 nan 0.000 0.528 230 E N -0.252 119.897 120.200 -0.085 0.000 2.191 230 E HA 0.572 4.923 4.350 0.001 0.000 0.278 230 E C 0.250 176.778 176.600 -0.120 0.000 0.972 230 E CA -0.574 55.780 56.400 -0.078 0.000 0.804 230 E CB 1.529 31.203 29.700 -0.043 0.000 1.110 230 E HN 0.463 nan 8.360 nan 0.000 0.394 231 M N 1.877 121.408 119.600 -0.115 0.000 2.364 231 M HA 0.586 5.067 4.480 0.001 0.000 0.334 231 M C -1.350 174.886 176.300 -0.107 0.000 1.107 231 M CA -0.582 54.635 55.300 -0.139 0.000 0.988 231 M CB 1.437 33.940 32.600 -0.162 0.000 1.673 231 M HN 0.512 nan 8.290 nan 0.000 0.441 232 A N 6.075 128.822 122.820 -0.123 0.000 2.371 232 A HA 0.825 5.146 4.320 0.001 0.000 0.311 232 A C -1.332 176.144 177.584 -0.180 0.000 1.068 232 A CA -0.765 51.209 52.037 -0.104 0.000 0.744 232 A CB 1.430 20.388 19.000 -0.069 0.000 1.239 232 A HN 0.937 nan 8.150 nan 0.000 0.435 233 M N 2.691 122.153 119.600 -0.229 0.000 2.142 233 M HA 0.523 5.004 4.480 0.001 0.000 0.299 233 M C -0.861 175.270 176.300 -0.282 0.000 0.960 233 M CA -0.528 54.478 55.300 -0.491 0.000 0.920 233 M CB 2.058 33.855 32.600 -1.339 0.000 1.541 233 M HN 0.845 nan 8.290 nan 0.000 0.429 234 R N 0.592 120.996 120.500 -0.160 0.000 2.668 234 R HA 0.488 4.828 4.340 0.001 0.000 0.272 234 R C -1.083 175.118 176.300 -0.164 0.000 1.019 234 R CA -0.957 55.134 56.100 -0.016 0.000 0.894 234 R CB 0.901 31.216 30.300 0.025 0.000 1.228 234 R HN 0.563 nan 8.270 nan 0.000 0.460 235 E N 0.971 121.140 120.200 -0.051 0.000 2.373 235 E HA 0.196 4.547 4.350 0.001 0.000 0.267 235 E C 0.078 176.607 176.600 -0.119 0.000 1.032 235 E CA -0.201 56.121 56.400 -0.129 0.000 0.889 235 E CB 0.929 30.684 29.700 0.092 0.000 0.984 235 E HN 0.583 nan 8.360 nan 0.000 0.425 236 V N 1.151 120.958 119.914 -0.179 0.000 3.497 236 V HA 0.353 4.473 4.120 0.001 0.000 0.272 236 V C 0.125 176.253 176.094 0.058 0.000 1.474 236 V CA 0.301 62.543 62.300 -0.098 0.000 1.025 236 V CB -0.330 31.311 31.823 -0.302 0.000 0.820 236 V HN 0.789 nan 8.190 nan 0.000 0.437 237 R N -0.599 119.933 120.500 0.054 0.000 2.828 237 R HA 0.507 4.847 4.340 0.001 0.000 0.280 237 R C -1.733 174.641 176.300 0.123 0.000 1.020 237 R CA -0.986 55.192 56.100 0.130 0.000 0.855 237 R CB 0.659 31.101 30.300 0.238 0.000 1.278 237 R HN 0.065 nan 8.270 nan 0.000 0.495 238 I N 2.450 123.098 120.570 0.130 0.000 2.517 238 I HA 0.097 4.268 4.170 0.001 0.000 0.285 238 I C 0.807 177.023 176.117 0.165 0.000 1.106 238 I CA -0.196 61.188 61.300 0.139 0.000 1.402 238 I CB 1.021 39.091 38.000 0.117 0.000 1.399 238 I HN 0.545 nan 8.210 nan 0.000 0.535 239 M N 7.756 127.475 119.600 0.199 0.000 2.513 239 M HA -0.044 4.437 4.480 0.001 0.000 0.341 239 M C 0.536 176.926 176.300 0.150 0.000 1.689 239 M CA 0.491 55.922 55.300 0.217 0.000 1.202 239 M CB 0.056 32.835 32.600 0.298 0.000 1.996 239 M HN 0.676 nan 8.290 nan 0.000 0.458 240 D N 3.953 124.418 120.400 0.108 0.000 2.473 240 D HA 0.088 4.728 4.640 0.001 0.000 0.230 240 D C 0.275 176.577 176.300 0.004 0.000 1.097 240 D CA 0.314 54.346 54.000 0.054 0.000 0.861 240 D CB 0.162 40.995 40.800 0.055 0.000 1.114 240 D HN 0.415 nan 8.370 nan 0.000 0.500 241 V N -2.624 117.272 119.914 -0.030 0.000 3.167 241 V HA 0.746 4.867 4.120 0.001 0.000 0.310 241 V C -1.262 174.688 176.094 -0.240 0.000 1.207 241 V CA -1.345 60.878 62.300 -0.127 0.000 1.059 241 V CB 2.072 33.789 31.823 -0.177 0.000 1.079 241 V HN 0.001 nan 8.190 nan 0.000 0.446 242 F N 1.621 121.314 119.950 -0.429 0.000 2.508 242 F HA 0.879 5.407 4.527 0.001 0.000 0.325 242 F C -1.398 174.128 175.800 -0.457 0.000 1.090 242 F CA -0.997 56.715 58.000 -0.479 0.000 0.945 242 F CB 1.803 40.523 39.000 -0.466 0.000 1.156 242 F HN 0.589 nan 8.300 nan 0.000 0.463 243 Y N 5.452 125.283 120.300 -0.781 0.000 2.446 243 Y HA 0.387 4.937 4.550 0.001 0.000 0.345 243 Y C 0.182 175.396 175.900 -1.143 0.000 0.984 243 Y CA -0.885 56.846 58.100 -0.615 0.000 1.058 243 Y CB 1.229 39.572 38.460 -0.195 0.000 1.220 243 Y HN 0.658 nan 8.280 nan 0.000 0.455 244 F N 0.653 120.258 119.950 -0.575 0.000 2.234 244 F HA -0.034 4.494 4.527 0.001 0.000 0.296 244 F C 1.159 176.709 175.800 -0.416 0.000 1.089 244 F CA 1.159 58.830 58.000 -0.547 0.000 1.343 244 F CB 0.490 39.150 39.000 -0.568 0.000 1.040 244 F HN 0.547 nan 8.300 nan 0.000 0.498 245 S N -1.233 114.366 115.700 -0.169 0.000 2.656 245 S HA 0.672 5.143 4.470 0.001 0.000 0.273 245 S C -0.744 173.829 174.600 -0.046 0.000 1.168 245 S CA -0.297 57.849 58.200 -0.090 0.000 0.817 245 S CB 1.831 64.891 63.200 -0.234 0.000 1.146 245 S HN 0.058 nan 8.310 nan 0.000 0.475 246 T N -1.517 113.036 114.554 -0.002 0.000 2.923 246 T HA 0.854 5.204 4.350 0.001 0.000 0.311 246 T C -0.714 174.021 174.700 0.058 0.000 1.183 246 T CA -0.526 61.571 62.100 -0.004 0.000 1.020 246 T CB 1.172 69.981 68.868 -0.099 0.000 1.165 246 T HN 1.727 nan 8.240 nan 0.000 0.482 247 A N 1.714 124.602 122.820 0.113 0.000 2.371 247 A HA 0.804 5.125 4.320 0.001 0.000 0.311 247 A C -0.579 177.115 177.584 0.183 0.000 1.068 247 A CA -0.819 51.310 52.037 0.153 0.000 0.744 247 A CB 1.658 20.765 19.000 0.177 0.000 1.239 247 A HN 0.918 nan 8.150 nan 0.000 0.435 248 V N 3.033 123.026 119.914 0.132 0.000 2.617 248 V HA 0.293 4.414 4.120 0.001 0.000 0.298 248 V C 0.227 176.420 176.094 0.164 0.000 1.048 248 V CA -0.893 61.466 62.300 0.098 0.000 0.964 248 V CB 1.532 33.378 31.823 0.038 0.000 1.004 248 V HN 1.050 nan 8.190 nan 0.000 0.466 249 N N 5.067 123.876 118.700 0.182 0.000 2.467 249 N HA 0.230 4.971 4.740 0.001 0.000 0.262 249 N C -2.180 173.402 175.510 0.119 0.000 1.234 249 N CA -2.074 51.096 53.050 0.200 0.000 0.952 249 N CB 0.155 38.792 38.487 0.250 0.000 1.158 249 N HN 0.174 nan 8.380 nan 0.000 0.463 250 P HA -0.125 nan 4.420 nan 0.000 0.218 250 P C 0.777 178.115 177.300 0.064 0.000 1.146 250 P CA 2.187 65.337 63.100 0.082 0.000 0.813 250 P CB -0.013 31.733 31.700 0.076 0.000 0.778 251 A N -0.714 122.143 122.820 0.062 0.000 2.119 251 A HA -0.045 4.275 4.320 0.001 0.000 0.216 251 A C 0.910 178.513 177.584 0.032 0.000 1.152 251 A CA 0.741 52.804 52.037 0.044 0.000 0.708 251 A CB -0.803 18.222 19.000 0.042 0.000 0.805 251 A HN 0.116 nan 8.150 nan 0.000 0.460 252 K N -1.417 119.003 120.400 0.034 0.000 3.192 252 K HA -0.156 4.165 4.320 0.001 0.000 0.278 252 K C 0.680 177.275 176.600 -0.008 0.000 1.164 252 K CA 1.004 57.298 56.287 0.012 0.000 0.816 252 K CB -2.546 29.960 32.500 0.009 0.000 1.256 252 K HN 0.768 nan 8.250 nan 0.000 0.497 253 T N -3.013 111.536 114.554 -0.008 0.000 3.001 253 T HA 0.223 4.574 4.350 0.001 0.000 0.251 253 T C 0.498 175.156 174.700 -0.070 0.000 1.040 253 T CA -0.273 61.811 62.100 -0.026 0.000 0.985 253 T CB 0.371 69.235 68.868 -0.008 0.000 1.011 253 T HN 0.226 nan 8.240 nan 0.000 0.509 254 R N -0.034 120.403 120.500 -0.105 0.000 2.707 254 R HA 0.781 5.121 4.340 0.001 0.000 0.272 254 R C -1.756 174.309 176.300 -0.391 0.000 1.011 254 R CA -0.578 55.352 56.100 -0.284 0.000 0.893 254 R CB 2.322 32.392 30.300 -0.382 0.000 1.233 254 R HN 0.282 nan 8.270 nan 0.000 0.464 255 A N 2.265 124.764 122.820 -0.535 0.000 2.393 255 A HA 0.790 5.111 4.320 0.001 0.000 0.306 255 A C -1.492 175.758 177.584 -0.557 0.000 1.050 255 A CA -0.548 51.253 52.037 -0.392 0.000 0.724 255 A CB 0.779 19.647 19.000 -0.221 0.000 1.248 255 A HN 0.507 nan 8.150 nan 0.000 0.424 256 F N 1.227 121.187 119.950 0.016 0.000 2.467 256 F HA 0.628 5.156 4.527 0.001 0.000 0.336 256 F C 0.883 176.648 175.800 -0.059 0.000 1.123 256 F CA -0.432 57.560 58.000 -0.014 0.000 0.964 256 F CB 2.494 41.463 39.000 -0.052 0.000 1.136 256 F HN 0.712 nan 8.300 nan 0.000 0.447 257 G N 0.995 109.817 108.800 0.038 0.000 2.420 257 G HA2 0.804 4.764 3.960 0.001 0.000 0.331 257 G HA3 0.804 4.764 3.960 0.001 0.000 0.331 257 G C -1.583 173.359 174.900 0.069 0.000 1.168 257 G CA -0.833 44.201 45.100 -0.109 0.000 0.936 257 G HN 0.931 nan 8.290 nan 0.000 0.479 258 A N 0.794 123.711 122.820 0.160 0.000 2.606 258 A HA 0.860 5.180 4.320 0.001 0.000 0.293 258 A C -0.984 176.795 177.584 0.324 0.000 1.082 258 A CA -0.452 51.712 52.037 0.211 0.000 0.685 258 A CB 1.052 20.087 19.000 0.058 0.000 1.284 258 A HN 1.463 nan 8.150 nan 0.000 0.408 259 Y N 0.060 120.464 120.300 0.173 0.000 2.394 259 Y HA 0.108 4.658 4.550 0.001 0.000 0.087 259 Y C 0.068 176.102 175.900 0.224 0.000 0.990 259 Y CA 0.163 58.414 58.100 0.252 0.000 1.793 259 Y CB -0.027 38.501 38.460 0.114 0.000 1.109 259 Y HN 0.590 nan 8.280 nan 0.000 0.185 260 N N 0.945 119.549 118.700 -0.159 0.000 2.254 260 N HA 0.163 4.904 4.740 0.001 0.000 0.190 260 N C -0.497 174.972 175.510 -0.070 0.000 1.107 260 N CA 1.154 54.054 53.050 -0.251 0.000 0.869 260 N CB 1.785 39.993 38.487 -0.466 0.000 0.983 260 N HN 0.253 nan 8.380 nan 0.000 0.487 261 V N -2.183 117.734 119.914 0.005 0.000 3.159 261 V HA 0.584 4.705 4.120 0.001 0.000 0.308 261 V C -0.935 175.182 176.094 0.038 0.000 1.190 261 V CA -1.106 61.200 62.300 0.010 0.000 1.037 261 V CB 2.835 34.676 31.823 0.029 0.000 1.060 261 V HN -0.131 nan 8.190 nan 0.000 0.437 262 L N 1.925 123.117 121.223 -0.051 0.000 2.325 262 L HA 0.774 5.114 4.340 0.001 0.000 0.281 262 L C -0.544 176.299 176.870 -0.045 0.000 1.004 262 L CA -0.130 54.647 54.840 -0.104 0.000 0.823 262 L CB 1.420 43.259 42.059 -0.367 0.000 1.236 262 L HN 1.095 nan 8.230 nan 0.000 0.415 263 E N 3.122 123.312 120.200 -0.016 0.000 2.272 263 E HA 0.439 4.790 4.350 0.001 0.000 0.269 263 E C -1.295 175.138 176.600 -0.278 0.000 0.877 263 E CA -0.636 55.665 56.400 -0.165 0.000 0.755 263 E CB 1.970 31.575 29.700 -0.159 0.000 1.192 263 E HN 0.636 nan 8.360 nan 0.000 0.422 264 S N 2.776 118.251 115.700 -0.375 0.000 2.565 264 S HA 0.662 5.133 4.470 0.001 0.000 0.290 264 S C -0.718 173.434 174.600 -0.745 0.000 1.150 264 S CA -0.679 57.278 58.200 -0.406 0.000 1.058 264 S CB 0.603 63.722 63.200 -0.135 0.000 1.032 264 S HN 0.340 nan 8.310 nan 0.000 0.510 265 F N 0.755 120.463 119.950 -0.404 0.000 2.551 265 F HA 0.400 4.928 4.527 0.001 0.000 0.316 265 F C 0.183 175.814 175.800 -0.282 0.000 1.089 265 F CA -0.950 56.872 58.000 -0.296 0.000 0.915 265 F CB 1.642 40.463 39.000 -0.297 0.000 1.186 265 F HN 0.598 nan 8.300 nan 0.000 0.456 266 D N 3.437 123.824 120.400 -0.021 0.000 2.347 266 D HA 0.199 4.839 4.640 0.001 0.000 0.235 266 D C 0.759 177.045 176.300 -0.023 0.000 1.149 266 D CA 0.072 54.043 54.000 -0.047 0.000 0.850 266 D CB 1.048 41.826 40.800 -0.038 0.000 1.061 266 D HN 0.578 nan 8.370 nan 0.000 0.487 267 L N 3.013 124.205 121.223 -0.052 0.000 2.376 267 L HA -0.040 4.301 4.340 0.001 0.000 0.219 267 L C 1.934 178.783 176.870 -0.035 0.000 1.133 267 L CA 0.626 55.433 54.840 -0.054 0.000 0.816 267 L CB -0.025 41.991 42.059 -0.071 0.000 0.933 267 L HN 0.419 nan 8.230 nan 0.000 0.449 268 E N 0.319 120.503 120.200 -0.026 0.000 2.230 268 E HA -0.109 4.242 4.350 0.001 0.000 0.192 268 E C 1.597 178.193 176.600 -0.007 0.000 0.987 268 E CA 0.661 57.052 56.400 -0.015 0.000 0.841 268 E CB 0.211 29.904 29.700 -0.012 0.000 0.783 268 E HN 0.464 nan 8.360 nan 0.000 0.481 269 K N -0.045 120.351 120.400 -0.006 0.000 2.367 269 K HA 0.119 4.440 4.320 0.001 0.000 0.195 269 K C -0.020 176.586 176.600 0.011 0.000 1.060 269 K CA -0.088 56.202 56.287 0.004 0.000 1.022 269 K CB 0.593 33.095 32.500 0.003 0.000 0.894 269 K HN -0.098 nan 8.250 nan 0.000 0.540 270 N N 0.897 119.600 118.700 0.004 0.000 2.727 270 N HA -0.177 4.563 4.740 0.001 0.000 0.251 270 N C -1.204 174.331 175.510 0.042 0.000 1.040 270 N CA 1.100 54.151 53.050 0.001 0.000 0.712 270 N CB -1.050 37.430 38.487 -0.011 0.000 0.912 270 N HN 0.395 nan 8.380 nan 0.000 0.545 271 A N -0.916 121.952 122.820 0.080 0.000 2.587 271 A HA 0.704 5.024 4.320 0.001 0.000 0.293 271 A C 0.080 177.724 177.584 0.100 0.000 1.087 271 A CA -0.173 51.926 52.037 0.104 0.000 0.692 271 A CB 1.549 20.576 19.000 0.045 0.000 1.291 271 A HN 0.243 nan 8.150 nan 0.000 0.407 272 S N -0.295 115.428 115.700 0.038 0.000 2.560 272 S HA 0.346 4.817 4.470 0.001 0.000 0.284 272 S C 0.717 175.190 174.600 -0.210 0.000 1.327 272 S CA -0.008 58.036 58.200 -0.260 0.000 1.055 272 S CB -0.141 62.910 63.200 -0.247 0.000 0.868 272 S HN 0.474 nan 8.310 nan 0.000 0.506 273 I N 2.389 122.780 120.570 -0.299 0.000 3.194 273 I HA 0.374 4.544 4.170 0.001 0.000 0.271 273 I C 0.818 176.842 176.117 -0.156 0.000 1.150 273 I CA 0.121 61.313 61.300 -0.180 0.000 1.440 273 I CB 0.214 38.116 38.000 -0.163 0.000 1.276 273 I HN 0.572 nan 8.210 nan 0.000 0.457 274 K N 0.692 120.969 120.400 -0.206 0.000 2.625 274 K HA 0.407 4.728 4.320 0.001 0.000 0.284 274 K C -1.454 175.053 176.600 -0.156 0.000 0.984 274 K CA -0.695 55.509 56.287 -0.138 0.000 0.865 274 K CB 2.579 35.031 32.500 -0.080 0.000 1.468 274 K HN -0.119 nan 8.250 nan 0.000 0.407 275 R N 2.138 122.579 120.500 -0.098 0.000 2.673 275 R HA 0.612 4.953 4.340 0.001 0.000 0.281 275 R C -1.572 174.702 176.300 -0.044 0.000 0.991 275 R CA -0.648 55.409 56.100 -0.072 0.000 0.896 275 R CB 1.908 32.183 30.300 -0.042 0.000 1.201 275 R HN 0.417 nan 8.270 nan 0.000 0.457 276 V N 0.797 120.684 119.914 -0.045 0.000 3.007 276 V HA 0.741 4.862 4.120 0.001 0.000 0.311 276 V C -2.745 173.325 176.094 -0.039 0.000 1.120 276 V CA -2.223 60.057 62.300 -0.034 0.000 0.980 276 V CB 1.961 33.771 31.823 -0.022 0.000 1.033 276 V HN 0.733 nan 8.190 nan 0.000 0.429 277 P HA 0.516 nan 4.420 nan 0.000 0.276 277 P C -1.111 176.178 177.300 -0.019 0.000 1.261 277 P CA -0.459 62.629 63.100 -0.020 0.000 0.800 277 P CB 1.427 33.122 31.700 -0.009 0.000 1.066 278 L N 0.965 122.182 121.223 -0.011 0.000 2.354 278 L HA 0.393 4.734 4.340 0.001 0.000 0.264 278 L C -0.860 176.038 176.870 0.048 0.000 1.008 278 L CA -1.843 53.009 54.840 0.019 0.000 0.819 278 L CB 2.152 44.226 42.059 0.025 0.000 1.339 278 L HN 0.266 nan 8.230 nan 0.000 0.420 279 P HA -0.087 nan 4.420 nan 0.000 0.220 279 P C -0.265 177.094 177.300 0.099 0.000 1.148 279 P CA 1.402 64.544 63.100 0.070 0.000 0.803 279 P CB 0.162 31.914 31.700 0.086 0.000 0.782 280 H N -3.526 115.601 119.070 0.095 0.000 2.948 280 H HA 0.402 4.959 4.556 0.001 0.000 0.315 280 H C -1.093 174.189 175.328 -0.077 0.000 1.360 280 H CA -0.835 55.184 56.048 -0.049 0.000 1.125 280 H CB 0.336 30.010 29.762 -0.146 0.000 1.844 280 H HN -0.311 nan 8.280 nan 0.000 0.529 281 S N 0.639 116.419 115.700 0.133 0.000 2.549 281 S HA 0.219 4.689 4.470 0.001 0.000 0.283 281 S C -0.954 173.680 174.600 0.057 0.000 1.320 281 S CA -0.031 58.243 58.200 0.124 0.000 1.058 281 S CB -0.279 63.039 63.200 0.198 0.000 0.882 281 S HN 0.313 nan 8.310 nan 0.000 0.498 282 Y N 0.056 120.472 120.300 0.193 0.000 2.570 282 Y HA 0.403 4.953 4.550 0.001 0.000 0.345 282 Y C 0.457 176.466 175.900 0.181 0.000 1.014 282 Y CA -0.840 57.311 58.100 0.085 0.000 1.063 282 Y CB 1.320 39.805 38.460 0.042 0.000 1.272 282 Y HN 0.723 nan 8.280 nan 0.000 0.477 283 Y N -0.725 119.651 120.300 0.126 0.000 2.576 283 Y HA 0.063 4.614 4.550 0.001 0.000 0.282 283 Y C 1.066 176.589 175.900 -0.628 0.000 1.139 283 Y CA -0.073 57.822 58.100 -0.341 0.000 1.265 283 Y CB 0.645 38.907 38.460 -0.330 0.000 1.376 283 Y HN 0.510 nan 8.280 nan 0.000 0.511 284 S N 0.733 116.361 115.700 -0.121 0.000 2.632 284 S HA 0.610 5.081 4.470 0.001 0.000 0.271 284 S C -0.694 173.914 174.600 0.014 0.000 1.260 284 S CA -0.469 57.666 58.200 -0.108 0.000 1.010 284 S CB 1.911 65.186 63.200 0.124 0.000 0.965 284 S HN -0.035 nan 8.310 nan 0.000 0.534 285 V N 2.298 122.234 119.914 0.036 0.000 2.733 285 V HA 0.617 4.737 4.120 0.001 0.000 0.306 285 V C -0.667 175.497 176.094 0.117 0.000 1.084 285 V CA -0.763 61.579 62.300 0.070 0.000 0.905 285 V CB 1.830 33.687 31.823 0.056 0.000 1.010 285 V HN 1.003 nan 8.190 nan 0.000 0.424 286 N N 1.742 120.529 118.700 0.146 0.000 2.416 286 N HA 0.739 5.480 4.740 0.001 0.000 0.276 286 N C -1.852 173.762 175.510 0.174 0.000 1.261 286 N CA -0.243 52.900 53.050 0.155 0.000 0.790 286 N CB 2.781 41.348 38.487 0.132 0.000 1.554 286 N HN 0.390 nan 8.380 nan 0.000 0.481 287 V N 1.404 121.412 119.914 0.157 0.000 2.588 287 V HA 0.366 4.486 4.120 0.001 0.000 0.304 287 V C 0.460 176.645 176.094 0.151 0.000 1.042 287 V CA -0.884 61.496 62.300 0.133 0.000 0.877 287 V CB 1.454 33.357 31.823 0.133 0.000 0.996 287 V HN 0.825 nan 8.190 nan 0.000 0.425 288 S N 2.715 118.522 115.700 0.178 0.000 2.569 288 S HA 0.003 4.474 4.470 0.001 0.000 0.274 288 S C 1.313 175.965 174.600 0.087 0.000 1.353 288 S CA 0.411 58.700 58.200 0.148 0.000 1.023 288 S CB 0.624 63.924 63.200 0.167 0.000 0.876 288 S HN 0.779 nan 8.310 nan 0.000 0.540 289 T N 1.391 115.982 114.554 0.062 0.000 2.803 289 T HA -0.141 4.210 4.350 0.001 0.000 0.269 289 T C 1.172 175.902 174.700 0.050 0.000 1.052 289 T CA 1.837 63.969 62.100 0.054 0.000 1.136 289 T CB -0.694 68.197 68.868 0.038 0.000 0.864 289 T HN 0.936 nan 8.240 nan 0.000 0.467 290 D N 0.300 120.725 120.400 0.041 0.000 2.328 290 D HA 0.205 4.846 4.640 0.001 0.000 0.226 290 D C 1.522 177.844 176.300 0.038 0.000 1.066 290 D CA 0.602 54.621 54.000 0.033 0.000 0.861 290 D CB -0.875 39.936 40.800 0.018 0.000 0.912 290 D HN 0.403 nan 8.370 nan 0.000 0.521 291 G N 0.450 109.282 108.800 0.052 0.000 2.186 291 G HA2 -0.398 3.563 3.960 0.001 0.000 0.266 291 G HA3 -0.398 3.563 3.960 0.001 0.000 0.266 291 G C 1.194 176.112 174.900 0.031 0.000 0.982 291 G CA 1.159 46.298 45.100 0.065 0.000 0.670 291 G HN 0.690 nan 8.290 nan 0.000 0.533 292 S N -1.624 114.075 115.700 -0.002 0.000 2.478 292 S HA 0.324 4.794 4.470 0.001 0.000 0.222 292 S C 0.860 175.393 174.600 -0.113 0.000 1.008 292 S CA 1.277 59.453 58.200 -0.041 0.000 0.928 292 S CB 0.425 63.604 63.200 -0.035 0.000 0.781 292 S HN 0.595 nan 8.310 nan 0.000 0.518 293 T N 2.184 116.664 114.554 -0.124 0.000 2.824 293 T HA 0.641 4.991 4.350 0.001 0.000 0.282 293 T C -0.910 173.613 174.700 -0.294 0.000 0.993 293 T CA -0.539 61.410 62.100 -0.251 0.000 0.967 293 T CB 1.950 70.661 68.868 -0.262 0.000 0.960 293 T HN 0.048 nan 8.240 nan 0.000 0.441 294 V N 3.231 122.879 119.914 -0.444 0.000 2.427 294 V HA 0.490 4.611 4.120 0.001 0.000 0.286 294 V C -1.029 174.868 176.094 -0.328 0.000 1.034 294 V CA -0.849 61.200 62.300 -0.418 0.000 0.893 294 V CB 1.237 32.645 31.823 -0.692 0.000 0.982 294 V HN 0.858 nan 8.190 nan 0.000 0.452 295 W N 4.961 126.195 121.300 -0.109 0.000 2.587 295 W HA 0.724 5.384 4.660 0.001 0.000 0.324 295 W C -0.565 175.921 176.519 -0.054 0.000 1.040 295 W CA -0.414 56.906 57.345 -0.042 0.000 1.222 295 W CB 1.396 30.845 29.460 -0.019 0.000 1.381 295 W HN 0.292 nan 8.180 nan 0.000 0.483 296 L N 3.478 124.791 121.223 0.151 0.000 2.325 296 L HA 0.960 5.300 4.340 0.001 0.000 0.278 296 L C 0.590 177.598 176.870 0.229 0.000 1.023 296 L CA -0.596 54.244 54.840 0.001 0.000 0.811 296 L CB 1.372 43.125 42.059 -0.509 0.000 1.249 296 L HN 0.632 nan 8.230 nan 0.000 0.431 297 G N 0.104 109.100 108.800 0.327 0.000 2.870 297 G HA2 0.701 4.661 3.960 0.001 0.000 0.299 297 G HA3 0.701 4.661 3.960 0.001 0.000 0.299 297 G C -0.451 174.647 174.900 0.331 0.000 1.324 297 G CA -0.267 45.064 45.100 0.385 0.000 0.808 297 G HN 0.968 nan 8.290 nan 0.000 0.535 298 G N -2.051 106.892 108.800 0.238 0.000 2.828 298 G HA2 0.406 4.366 3.960 0.001 0.000 0.463 298 G HA3 0.406 4.366 3.960 0.001 0.000 0.463 298 G C 1.117 175.950 174.900 -0.111 0.000 1.394 298 G CA 1.453 46.659 45.100 0.178 0.000 0.862 298 G HN 2.617 nan 8.290 nan 0.000 0.540 299 A N -2.477 120.132 122.820 -0.351 0.000 1.260 299 A HA -0.127 4.194 4.320 0.001 0.000 0.276 299 A C 1.277 178.697 177.584 -0.274 0.000 1.132 299 A CA 2.879 54.574 52.037 -0.570 0.000 1.094 299 A CB -1.542 16.990 19.000 -0.779 0.000 1.471 299 A HN 2.192 nan 8.150 nan 0.000 0.723 300 L N -1.974 119.071 121.223 -0.297 0.000 2.836 300 L HA 0.681 5.021 4.340 0.001 0.000 0.216 300 L C 1.799 178.616 176.870 -0.089 0.000 1.861 300 L CA 1.022 55.709 54.840 -0.255 0.000 2.145 300 L CB -0.286 41.456 42.059 -0.528 0.000 2.671 300 L HN 0.995 nan 8.230 nan 0.000 0.594 301 G N -0.443 108.324 108.800 -0.055 0.000 4.547 301 G HA2 0.438 4.399 3.960 0.001 0.000 0.301 301 G HA3 0.438 4.399 3.960 0.001 0.000 0.301 301 G C -1.132 173.819 174.900 0.085 0.000 1.240 301 G CA 0.047 45.163 45.100 0.027 0.000 0.970 301 G HN 0.590 nan 8.290 nan 0.000 0.574 302 D N -0.330 120.162 120.400 0.153 0.000 2.934 302 D HA 0.441 5.081 4.640 0.001 0.000 0.230 302 D C -0.598 175.901 176.300 0.331 0.000 1.204 302 D CA -0.750 53.383 54.000 0.223 0.000 0.873 302 D CB 1.465 42.408 40.800 0.238 0.000 1.645 302 D HN -0.038 nan 8.370 nan 0.000 0.502 303 L N 1.529 122.934 121.223 0.303 0.000 2.264 303 L HA 0.721 5.062 4.340 0.001 0.000 0.289 303 L C 0.023 177.139 176.870 0.410 0.000 1.044 303 L CA -0.836 54.237 54.840 0.388 0.000 0.807 303 L CB 1.472 43.726 42.059 0.325 0.000 1.192 303 L HN 0.697 nan 8.230 nan 0.000 0.425 304 A N 3.157 126.175 122.820 0.329 0.000 2.304 304 A HA 0.844 5.165 4.320 0.001 0.000 0.323 304 A C -0.240 177.267 177.584 -0.128 0.000 1.195 304 A CA -0.471 51.615 52.037 0.082 0.000 0.826 304 A CB 1.296 20.333 19.000 0.061 0.000 1.184 304 A HN 0.732 nan 8.150 nan 0.000 0.496 305 A N 1.783 124.249 122.820 -0.590 0.000 2.305 305 A HA 0.752 5.073 4.320 0.001 0.000 0.322 305 A C -1.238 175.854 177.584 -0.820 0.000 1.187 305 A CA -0.242 51.156 52.037 -1.064 0.000 0.825 305 A CB 0.323 18.470 19.000 -1.422 0.000 1.164 305 A HN 0.755 nan 8.150 nan 0.000 0.498 306 Y N 0.338 120.270 120.300 -0.614 0.000 2.477 306 Y HA 0.280 4.831 4.550 0.001 0.000 0.347 306 Y C 0.058 175.721 175.900 -0.396 0.000 0.981 306 Y CA -0.916 56.931 58.100 -0.421 0.000 1.033 306 Y CB 1.786 40.029 38.460 -0.362 0.000 1.245 306 Y HN 0.744 nan 8.280 nan 0.000 0.455 307 D N 2.032 122.329 120.400 -0.171 0.000 2.371 307 D HA 0.132 4.772 4.640 0.001 0.000 0.256 307 D C 0.871 177.091 176.300 -0.133 0.000 1.193 307 D CA 0.436 54.343 54.000 -0.156 0.000 0.881 307 D CB 1.677 42.409 40.800 -0.114 0.000 1.143 307 D HN 0.841 nan 8.370 nan 0.000 0.473 308 A N 4.418 127.132 122.820 -0.177 0.000 2.032 308 A HA -0.226 4.095 4.320 0.001 0.000 0.221 308 A C 1.915 179.532 177.584 0.055 0.000 1.165 308 A CA 1.457 53.394 52.037 -0.165 0.000 0.645 308 A CB -0.160 18.771 19.000 -0.115 0.000 0.807 308 A HN 0.629 nan 8.150 nan 0.000 0.453 309 E N -0.762 119.449 120.200 0.017 0.000 2.030 309 E HA -0.060 4.290 4.350 0.001 0.000 0.189 309 E C 2.264 178.874 176.600 0.017 0.000 0.974 309 E CA 1.886 58.306 56.400 0.032 0.000 0.807 309 E CB -0.229 29.476 29.700 0.008 0.000 0.771 309 E HN 0.657 nan 8.360 nan 0.000 0.451 310 T N -1.871 112.679 114.554 -0.007 0.000 3.065 310 T HA 0.151 4.502 4.350 0.001 0.000 0.252 310 T C 1.011 175.710 174.700 -0.001 0.000 1.099 310 T CA 0.202 62.296 62.100 -0.010 0.000 1.063 310 T CB -0.095 68.759 68.868 -0.024 0.000 0.948 310 T HN 0.226 nan 8.240 nan 0.000 0.506 311 L N 0.142 121.370 121.223 0.008 0.000 4.040 311 L HA -0.166 4.174 4.340 0.001 0.000 0.410 311 L C 0.265 177.207 176.870 0.120 0.000 1.187 311 L CA 0.353 55.221 54.840 0.046 0.000 0.956 311 L CB -1.953 40.112 42.059 0.010 0.000 2.022 311 L HN 0.533 nan 8.230 nan 0.000 0.897 312 E N 1.329 121.544 120.200 0.025 0.000 2.301 312 E HA 0.232 4.582 4.350 0.001 0.000 0.275 312 E C 0.347 176.840 176.600 -0.178 0.000 1.030 312 E CA -0.628 55.751 56.400 -0.034 0.000 0.852 312 E CB 0.986 30.643 29.700 -0.072 0.000 1.060 312 E HN 0.096 nan 8.360 nan 0.000 0.401 313 K N 3.642 123.843 120.400 -0.331 0.000 2.383 313 K HA 0.031 4.351 4.320 0.001 0.000 0.286 313 K C 0.432 176.740 176.600 -0.486 0.000 1.051 313 K CA 0.143 55.969 56.287 -0.769 0.000 0.974 313 K CB 0.560 32.627 32.500 -0.721 0.000 0.968 313 K HN 0.433 nan 8.250 nan 0.000 0.475 314 K N 2.155 122.239 120.400 -0.525 0.000 2.166 314 K HA 0.110 4.431 4.320 0.001 0.000 0.201 314 K C 0.783 177.199 176.600 -0.307 0.000 1.052 314 K CA 0.644 56.717 56.287 -0.356 0.000 0.969 314 K CB 0.451 32.736 32.500 -0.359 0.000 0.761 314 K HN 0.825 nan 8.250 nan 0.000 0.459 315 G N -0.030 108.548 108.800 -0.370 0.000 2.427 315 G HA2 0.211 4.171 3.960 0.001 0.000 0.306 315 G HA3 0.211 4.171 3.960 0.001 0.000 0.306 315 G C -2.014 172.768 174.900 -0.196 0.000 1.280 315 G CA -0.609 44.352 45.100 -0.231 0.000 0.837 315 G HN 0.012 nan 8.290 nan 0.000 0.482 316 Q N -0.776 118.991 119.800 -0.057 0.000 2.352 316 Q HA 0.564 4.904 4.340 0.001 0.000 0.270 316 Q C -1.987 174.078 176.000 0.107 0.000 1.006 316 Q CA -0.664 55.165 55.803 0.043 0.000 0.880 316 Q CB 2.723 31.485 28.738 0.040 0.000 1.392 316 Q HN 0.590 nan 8.270 nan 0.000 0.401 317 V N 3.530 123.553 119.914 0.181 0.000 2.407 317 V HA 0.336 4.457 4.120 0.001 0.000 0.291 317 V C -0.780 175.395 176.094 0.135 0.000 1.018 317 V CA -0.788 61.603 62.300 0.151 0.000 0.842 317 V CB 1.610 33.535 31.823 0.169 0.000 0.996 317 V HN 0.735 nan 8.190 nan 0.000 0.426 318 D N 4.728 125.188 120.400 0.099 0.000 2.264 318 D HA 0.417 5.057 4.640 0.001 0.000 0.250 318 D C 0.149 176.493 176.300 0.073 0.000 1.113 318 D CA -0.094 53.959 54.000 0.088 0.000 0.871 318 D CB 1.994 42.835 40.800 0.067 0.000 1.167 318 D HN 0.322 nan 8.370 nan 0.000 0.447 319 L N 3.328 124.594 121.223 0.072 0.000 2.464 319 L HA 0.197 4.538 4.340 0.001 0.000 0.264 319 L C -1.777 175.120 176.870 0.044 0.000 1.199 319 L CA -1.592 53.283 54.840 0.058 0.000 0.818 319 L CB -0.053 42.041 42.059 0.060 0.000 1.102 319 L HN 0.136 nan 8.230 nan 0.000 0.473 320 P HA -0.027 nan 4.420 nan 0.000 0.263 320 P C 0.641 177.956 177.300 0.025 0.000 1.195 320 P CA 0.579 63.697 63.100 0.029 0.000 0.762 320 P CB 0.653 32.369 31.700 0.026 0.000 0.799 321 G N 3.855 112.668 108.800 0.021 0.000 2.168 321 G HA2 -0.335 3.626 3.960 0.001 0.000 0.257 321 G HA3 -0.335 3.626 3.960 0.001 0.000 0.257 321 G C 0.599 175.508 174.900 0.014 0.000 0.997 321 G CA 0.240 45.349 45.100 0.016 0.000 0.708 321 G HN 0.645 nan 8.290 nan 0.000 0.520 322 N N -2.061 116.651 118.700 0.020 0.000 2.708 322 N HA -0.233 4.508 4.740 0.001 0.000 0.251 322 N C 0.847 176.363 175.510 0.009 0.000 1.123 322 N CA 1.450 54.509 53.050 0.015 0.000 0.739 322 N CB -1.535 36.954 38.487 0.004 0.000 1.113 322 N HN 1.955 nan 8.380 nan 0.000 0.561 323 A N 0.617 123.447 122.820 0.017 0.000 2.566 323 A HA 0.252 4.573 4.320 0.001 0.000 0.245 323 A C 0.980 178.575 177.584 0.020 0.000 1.056 323 A CA 0.583 52.630 52.037 0.017 0.000 0.757 323 A CB 0.301 19.315 19.000 0.023 0.000 0.979 323 A HN 0.352 nan 8.150 nan 0.000 0.508 324 S N 2.140 117.847 115.700 0.012 0.000 2.568 324 S HA 0.211 4.681 4.470 0.001 0.000 0.282 324 S C 1.135 175.763 174.600 0.046 0.000 1.338 324 S CA 0.007 58.214 58.200 0.012 0.000 1.045 324 S CB 0.060 63.261 63.200 0.002 0.000 0.873 324 S HN 0.609 nan 8.310 nan 0.000 0.516 325 M N 3.117 122.755 119.600 0.063 0.000 2.465 325 M HA 0.102 4.583 4.480 0.001 0.000 0.249 325 M C 1.278 177.675 176.300 0.160 0.000 1.130 325 M CA 0.358 55.726 55.300 0.112 0.000 1.067 325 M CB -0.262 32.421 32.600 0.138 0.000 1.394 325 M HN 0.937 nan 8.290 nan 0.000 0.483 326 S N 1.092 116.882 115.700 0.149 0.000 3.736 326 S HA -0.256 4.214 4.470 0.001 0.000 0.627 326 S C 0.599 175.475 174.600 0.459 0.000 2.426 326 S CA 1.617 59.963 58.200 0.244 0.000 4.022 326 S CB -1.069 62.239 63.200 0.181 0.000 0.237 326 S HN 0.664 nan 8.310 nan 0.000 0.967 327 L N 0.302 121.758 121.223 0.388 0.000 2.685 327 L HA 0.746 5.087 4.340 0.001 0.000 0.233 327 L C 0.542 177.549 176.870 0.228 0.000 1.173 327 L CA 0.087 55.144 54.840 0.362 0.000 0.961 327 L CB -0.640 41.393 42.059 -0.043 0.000 1.217 327 L HN 0.686 nan 8.230 nan 0.000 0.478 328 A N 0.543 123.512 122.820 0.247 0.000 2.425 328 A HA 0.451 4.772 4.320 0.001 0.000 0.242 328 A C 0.543 178.276 177.584 0.248 0.000 1.077 328 A CA -0.083 52.066 52.037 0.187 0.000 0.781 328 A CB 0.314 19.406 19.000 0.153 0.000 1.020 328 A HN 0.442 nan 8.150 nan 0.000 0.494 329 S N -0.323 115.491 115.700 0.190 0.000 2.565 329 S HA 0.397 4.867 4.470 0.001 0.000 0.276 329 S C -0.164 174.556 174.600 0.200 0.000 1.326 329 S CA -0.379 57.959 58.200 0.231 0.000 1.045 329 S CB 0.778 64.071 63.200 0.155 0.000 0.918 329 S HN 0.540 nan 8.310 nan 0.000 0.505 330 V N 5.179 125.222 119.914 0.215 0.000 2.409 330 V HA 0.465 4.585 4.120 0.001 0.000 0.291 330 V C 0.035 176.200 176.094 0.118 0.000 1.020 330 V CA -0.713 61.680 62.300 0.155 0.000 0.848 330 V CB 1.196 33.115 31.823 0.161 0.000 0.990 330 V HN 0.766 nan 8.190 nan 0.000 0.430 331 R N 4.539 125.100 120.500 0.101 0.000 2.711 331 R HA 0.719 5.060 4.340 0.001 0.000 0.284 331 R C -1.184 175.191 176.300 0.125 0.000 0.968 331 R CA -0.860 55.298 56.100 0.098 0.000 0.924 331 R CB 2.653 33.010 30.300 0.094 0.000 1.162 331 R HN 0.585 nan 8.270 nan 0.000 0.465 332 L N 3.551 124.836 121.223 0.104 0.000 2.313 332 L HA 0.551 4.892 4.340 0.001 0.000 0.283 332 L C -1.241 175.742 176.870 0.188 0.000 1.013 332 L CA -0.736 54.141 54.840 0.062 0.000 0.816 332 L CB 0.782 42.820 42.059 -0.035 0.000 1.236 332 L HN 0.639 nan 8.230 nan 0.000 0.419 333 F N 1.640 121.608 119.950 0.029 0.000 2.640 333 F HA 0.911 5.438 4.527 0.001 0.000 0.324 333 F C -0.364 175.507 175.800 0.118 0.000 1.077 333 F CA -0.633 57.402 58.000 0.060 0.000 0.965 333 F CB 1.396 40.422 39.000 0.042 0.000 1.351 333 F HN 0.443 nan 8.300 nan 0.000 0.487 334 T N -0.877 113.803 114.554 0.210 0.000 2.930 334 T HA 0.767 5.117 4.350 0.001 0.000 0.290 334 T C -0.977 173.858 174.700 0.225 0.000 1.052 334 T CA -1.092 61.090 62.100 0.136 0.000 1.017 334 T CB 2.065 70.994 68.868 0.102 0.000 1.137 334 T HN 0.861 nan 8.240 nan 0.000 0.511 335 R N 1.023 121.644 120.500 0.202 0.000 2.515 335 R HA 0.275 4.616 4.340 0.001 0.000 0.291 335 R C -1.324 175.055 176.300 0.132 0.000 1.046 335 R CA -0.797 55.399 56.100 0.159 0.000 0.914 335 R CB 1.644 32.008 30.300 0.106 0.000 1.191 335 R HN 0.794 nan 8.270 nan 0.000 0.435 336 D N 4.205 124.659 120.400 0.090 0.000 2.502 336 D HA -0.075 4.565 4.640 0.001 0.000 0.249 336 D C 0.243 176.584 176.300 0.068 0.000 1.188 336 D CA 0.856 54.897 54.000 0.068 0.000 0.890 336 D CB 0.797 41.628 40.800 0.051 0.000 1.140 336 D HN 0.326 nan 8.370 nan 0.000 0.505 337 E N 0.000 120.239 120.200 0.065 0.000 2.725 337 E HA 0.000 4.351 4.350 0.001 0.000 0.291 337 E CA 0.000 56.436 56.400 0.059 0.000 0.976 337 E CB 0.000 29.723 29.700 0.038 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440