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 1ap9_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPEWIWLALG TALMGLGTLY FLVKGMGVSD PDAKKFYAIT TLVPAIAFTM DATA SEQUENCE YLSMLLGYGL TMVPFGGEQN PIYWARYADW LFTTPLLLLD LALLVDADQG DATA SEQUENCE TILALVGADG IMIGTGLVGA LTKVYSYRFV WWAISTAAML YILYVLFFGF DATA SEQUENCE TSKAESMRPE VASTFKVLRN VTVVLWSAYP VVWLIGSEGA GIVPLNIETL DATA SEQUENCE LFMVLDVSAK VGFGLILLR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 175.666 176.300 -1.057 0.000 0.893 7 R CA 0.000 55.237 56.100 -1.438 0.000 0.921 7 R CB 0.000 29.841 30.300 -0.765 0.000 0.687 8 P HA 0.204 nan 4.420 nan 0.000 0.249 8 P C 0.073 177.218 177.300 -0.259 0.000 1.241 8 P CA 0.874 63.793 63.100 -0.302 0.000 0.781 8 P CB 0.013 31.622 31.700 -0.153 0.000 1.088 9 E N -2.278 117.756 120.200 -0.277 0.000 2.452 9 E HA -0.019 4.332 4.350 0.002 0.000 0.197 9 E C 1.092 177.675 176.600 -0.028 0.000 1.022 9 E CA -0.015 56.345 56.400 -0.067 0.000 0.890 9 E CB -0.475 29.225 29.700 -0.001 0.000 0.918 9 E HN 0.175 nan 8.360 nan 0.000 0.496 10 W N 0.797 122.048 121.300 -0.081 0.000 2.318 10 W HA -0.160 4.503 4.660 0.004 0.000 0.313 10 W C 2.056 178.486 176.519 -0.148 0.000 1.221 10 W CA 0.519 57.816 57.345 -0.080 0.000 1.266 10 W CB -1.026 28.391 29.460 -0.070 0.000 1.150 10 W HN 0.184 nan 8.180 nan 0.000 0.496 11 I N -0.865 119.643 120.570 -0.103 0.000 2.286 11 I HA -0.215 3.957 4.170 0.002 0.000 0.248 11 I C 2.041 178.050 176.117 -0.180 0.000 1.115 11 I CA 1.435 62.570 61.300 -0.275 0.000 1.392 11 I CB -0.835 36.817 38.000 -0.580 0.000 1.065 11 I HN -0.025 nan 8.210 nan 0.000 0.418 12 W N -1.031 120.299 121.300 0.049 0.000 2.436 12 W HA -0.110 4.551 4.660 0.002 0.000 0.284 12 W C 2.128 178.638 176.519 -0.015 0.000 1.225 12 W CA -0.461 56.886 57.345 0.005 0.000 1.271 12 W CB -0.342 29.110 29.460 -0.013 0.000 1.114 12 W HN 0.106 nan 8.180 nan 0.000 0.559 13 L N 0.921 122.264 121.223 0.199 0.000 1.973 13 L HA -0.103 4.239 4.340 0.002 0.000 0.208 13 L C 2.626 179.544 176.870 0.081 0.000 1.073 13 L CA 2.360 57.279 54.840 0.132 0.000 0.746 13 L CB -1.718 40.459 42.059 0.198 0.000 0.891 13 L HN -0.010 nan 8.230 nan 0.000 0.433 14 A N -1.189 121.680 122.820 0.083 0.000 1.972 14 A HA -0.198 4.123 4.320 0.002 0.000 0.219 14 A C 2.239 179.855 177.584 0.053 0.000 1.169 14 A CA 1.769 53.833 52.037 0.045 0.000 0.635 14 A CB -0.812 18.204 19.000 0.027 0.000 0.810 14 A HN 0.369 nan 8.150 nan 0.000 0.446 15 L N -0.193 121.076 121.223 0.078 0.000 2.156 15 L HA 0.087 4.429 4.340 0.002 0.000 0.208 15 L C 2.331 179.249 176.870 0.080 0.000 1.095 15 L CA 1.887 56.789 54.840 0.104 0.000 0.770 15 L CB -0.820 41.342 42.059 0.171 0.000 0.914 15 L HN 0.285 nan 8.230 nan 0.000 0.439 16 G N -1.605 107.208 108.800 0.021 0.000 2.408 16 G HA2 -0.247 3.715 3.960 0.002 0.000 0.217 16 G HA3 -0.247 3.715 3.960 0.002 0.000 0.217 16 G C 1.428 176.261 174.900 -0.112 0.000 1.150 16 G CA 1.153 46.163 45.100 -0.151 0.000 0.776 16 G HN 0.487 nan 8.290 nan 0.000 0.542 17 T N -0.052 114.496 114.554 -0.010 0.000 2.904 17 T HA 0.251 4.603 4.350 0.002 0.000 0.267 17 T C 2.594 177.434 174.700 0.235 0.000 1.059 17 T CA 1.297 63.431 62.100 0.057 0.000 1.137 17 T CB -0.191 68.593 68.868 -0.141 0.000 0.879 17 T HN 0.288 nan 8.240 nan 0.000 0.467 18 A N 1.687 124.608 122.820 0.169 0.000 1.930 18 A HA 0.237 4.559 4.320 0.002 0.000 0.217 18 A C 2.318 180.025 177.584 0.206 0.000 1.175 18 A CA 0.839 52.994 52.037 0.196 0.000 0.627 18 A CB -0.793 18.286 19.000 0.132 0.000 0.815 18 A HN 0.507 nan 8.150 nan 0.000 0.443 19 L N -0.905 120.421 121.223 0.172 0.000 2.376 19 L HA -0.068 4.274 4.340 0.002 0.000 0.219 19 L C 2.177 179.184 176.870 0.228 0.000 1.133 19 L CA 0.459 55.400 54.840 0.167 0.000 0.816 19 L CB -0.322 41.809 42.059 0.119 0.000 0.933 19 L HN 0.376 nan 8.230 nan 0.000 0.449 20 M N -1.060 118.730 119.600 0.316 0.000 2.545 20 M HA 0.170 4.652 4.480 0.002 0.000 0.264 20 M C 1.513 178.050 176.300 0.396 0.000 1.155 20 M CA 0.465 56.014 55.300 0.414 0.000 1.162 20 M CB -0.866 32.090 32.600 0.592 0.000 1.330 20 M HN 0.101 nan 8.290 nan 0.000 0.479 21 G N 0.918 110.005 108.800 0.479 0.000 3.213 21 G HA2 0.390 4.351 3.960 0.002 0.000 0.263 21 G HA3 0.390 4.351 3.960 0.002 0.000 0.263 21 G C 0.516 175.522 174.900 0.177 0.000 0.829 21 G CA 0.133 45.397 45.100 0.273 0.000 1.983 21 G HN 0.375 nan 8.290 nan 0.000 0.616 22 L N -0.504 120.815 121.223 0.161 0.000 1.465 22 L HA 0.303 4.644 4.340 0.002 0.000 0.144 22 L C 2.166 179.180 176.870 0.240 0.000 1.333 22 L CA 1.385 56.342 54.840 0.196 0.000 1.203 22 L CB -0.461 41.727 42.059 0.214 0.000 2.504 22 L HN 0.242 nan 8.230 nan 0.000 0.485 23 G N -0.525 108.420 108.800 0.241 0.000 2.402 23 G HA2 -0.119 3.842 3.960 0.002 0.000 0.216 23 G HA3 -0.119 3.842 3.960 0.002 0.000 0.216 23 G C 1.171 176.280 174.900 0.349 0.000 1.162 23 G CA 1.426 46.709 45.100 0.306 0.000 0.777 23 G HN 0.361 nan 8.290 nan 0.000 0.539 24 T N 1.428 116.117 114.554 0.225 0.000 2.803 24 T HA -0.035 4.316 4.350 0.002 0.000 0.269 24 T C 2.344 177.085 174.700 0.069 0.000 1.052 24 T CA 0.831 63.006 62.100 0.124 0.000 1.136 24 T CB -0.111 68.721 68.868 -0.059 0.000 0.864 24 T HN 0.152 nan 8.240 nan 0.000 0.467 25 L N -1.299 119.943 121.223 0.032 0.000 2.102 25 L HA 0.056 4.397 4.340 0.002 0.000 0.202 25 L C 2.322 179.158 176.870 -0.057 0.000 1.076 25 L CA 1.150 55.964 54.840 -0.043 0.000 0.761 25 L CB -0.492 41.512 42.059 -0.093 0.000 0.921 25 L HN 0.172 nan 8.230 nan 0.000 0.444 26 Y N -0.309 119.937 120.300 -0.091 0.000 2.109 26 Y HA -0.208 4.344 4.550 0.003 0.000 0.285 26 Y C 2.393 178.196 175.900 -0.162 0.000 1.131 26 Y CA 1.879 59.863 58.100 -0.194 0.000 1.121 26 Y CB -0.518 37.714 38.460 -0.380 0.000 0.987 26 Y HN -0.053 nan 8.280 nan 0.000 0.495 27 F N -0.658 119.417 119.950 0.208 0.000 2.307 27 F HA -0.199 4.329 4.527 0.002 0.000 0.301 27 F C 2.090 177.928 175.800 0.064 0.000 1.076 27 F CA 1.009 59.088 58.000 0.132 0.000 1.383 27 F CB -0.859 38.229 39.000 0.147 0.000 1.055 27 F HN 0.061 nan 8.300 nan 0.000 0.526 28 L N -1.156 120.179 121.223 0.187 0.000 2.240 28 L HA -0.123 4.218 4.340 0.002 0.000 0.211 28 L C 2.158 179.046 176.870 0.029 0.000 1.106 28 L CA 0.333 55.227 54.840 0.089 0.000 0.793 28 L CB -0.293 41.792 42.059 0.043 0.000 0.927 28 L HN -0.032 nan 8.230 nan 0.000 0.446 29 V N -0.311 119.609 119.914 0.010 0.000 2.379 29 V HA -0.253 3.869 4.120 0.002 0.000 0.245 29 V C 2.416 178.490 176.094 -0.034 0.000 1.044 29 V CA 1.564 63.849 62.300 -0.026 0.000 1.036 29 V CB -0.441 31.351 31.823 -0.052 0.000 0.664 29 V HN 0.398 nan 8.190 nan 0.000 0.453 30 K N 0.503 120.888 120.400 -0.025 0.000 2.228 30 K HA 0.027 4.348 4.320 0.002 0.000 0.202 30 K C 1.273 177.726 176.600 -0.245 0.000 1.051 30 K CA 0.725 56.951 56.287 -0.102 0.000 0.960 30 K CB -0.256 32.209 32.500 -0.059 0.000 0.743 30 K HN 0.513 nan 8.250 nan 0.000 0.458 31 G N 0.668 109.365 108.800 -0.172 0.000 2.716 31 G HA2 0.126 4.087 3.960 0.002 0.000 0.251 31 G HA3 0.126 4.087 3.960 0.002 0.000 0.251 31 G C 0.417 175.247 174.900 -0.116 0.000 1.224 31 G CA -0.009 44.975 45.100 -0.193 0.000 0.891 31 G HN 0.297 nan 8.290 nan 0.000 0.561 32 M N -2.097 117.471 119.600 -0.053 0.000 2.908 32 M HA -0.129 4.352 4.480 0.002 0.000 0.191 32 M C 0.839 177.124 176.300 -0.024 0.000 0.619 32 M CA 0.778 56.069 55.300 -0.014 0.000 0.709 32 M CB -2.418 30.177 32.600 -0.010 0.000 2.554 32 M HN 0.969 nan 8.290 nan 0.000 0.356 33 G N 2.034 110.795 108.800 -0.065 0.000 2.663 33 G HA2 0.512 4.473 3.960 0.002 0.000 0.320 33 G HA3 0.512 4.473 3.960 0.002 0.000 0.320 33 G C 0.527 175.438 174.900 0.017 0.000 0.937 33 G CA -0.109 44.967 45.100 -0.041 0.000 1.332 33 G HN 0.656 nan 8.290 nan 0.000 0.461 34 V N 1.802 121.735 119.914 0.031 0.000 2.382 34 V HA 0.295 4.417 4.120 0.002 0.000 0.250 34 V C 0.974 177.100 176.094 0.054 0.000 1.069 34 V CA 0.582 62.914 62.300 0.052 0.000 1.130 34 V CB 0.323 32.170 31.823 0.039 0.000 1.165 34 V HN 0.497 nan 8.190 nan 0.000 0.483 35 S N 2.437 118.184 115.700 0.078 0.000 2.691 35 S HA 0.229 4.700 4.470 0.002 0.000 0.241 35 S C 0.447 175.091 174.600 0.073 0.000 1.077 35 S CA 0.160 58.403 58.200 0.071 0.000 0.900 35 S CB 0.354 63.605 63.200 0.084 0.000 0.805 35 S HN 0.856 nan 8.310 nan 0.000 0.529 36 D N 0.607 121.066 120.400 0.099 0.000 2.879 36 D HA 0.358 4.999 4.640 0.002 0.000 0.236 36 D C -2.310 174.051 176.300 0.101 0.000 1.171 36 D CA -1.429 52.624 54.000 0.089 0.000 0.868 36 D CB 1.920 42.773 40.800 0.088 0.000 1.598 36 D HN -0.023 nan 8.370 nan 0.000 0.497 37 P HA -0.064 nan 4.420 nan 0.000 0.221 37 P C 0.538 177.885 177.300 0.077 0.000 1.150 37 P CA 0.931 64.071 63.100 0.067 0.000 0.800 37 P CB 0.556 32.281 31.700 0.043 0.000 0.787 38 D N -0.721 119.741 120.400 0.102 0.000 2.194 38 D HA -0.019 4.622 4.640 0.002 0.000 0.204 38 D C 1.990 178.466 176.300 0.293 0.000 0.964 38 D CA 1.105 55.199 54.000 0.155 0.000 0.846 38 D CB -0.797 40.119 40.800 0.194 0.000 0.962 38 D HN 0.043 nan 8.370 nan 0.000 0.490 39 A N 0.996 123.951 122.820 0.225 0.000 2.015 39 A HA -0.145 4.177 4.320 0.002 0.000 0.219 39 A C 2.030 179.752 177.584 0.230 0.000 1.163 39 A CA 0.986 53.126 52.037 0.172 0.000 0.646 39 A CB -0.191 18.910 19.000 0.168 0.000 0.806 39 A HN -0.010 nan 8.150 nan 0.000 0.448 40 K N 0.524 121.072 120.400 0.246 0.000 2.026 40 K HA -0.193 4.129 4.320 0.002 0.000 0.208 40 K C 2.076 178.773 176.600 0.161 0.000 1.048 40 K CA 1.887 58.317 56.287 0.239 0.000 0.929 40 K CB -0.307 32.277 32.500 0.141 0.000 0.713 40 K HN 0.801 nan 8.250 nan 0.000 0.439 41 K N -0.413 120.016 120.400 0.047 0.000 2.097 41 K HA -0.073 4.249 4.320 0.002 0.000 0.205 41 K C 2.107 178.650 176.600 -0.095 0.000 1.050 41 K CA 1.306 57.553 56.287 -0.067 0.000 0.938 41 K CB -0.500 31.886 32.500 -0.191 0.000 0.718 41 K HN -0.106 nan 8.250 nan 0.000 0.442 42 F N 0.940 120.857 119.950 -0.056 0.000 2.102 42 F HA -0.135 4.394 4.527 0.002 0.000 0.298 42 F C 2.119 177.845 175.800 -0.123 0.000 1.105 42 F CA 1.247 59.169 58.000 -0.130 0.000 1.239 42 F CB -0.600 38.244 39.000 -0.261 0.000 0.991 42 F HN -0.088 nan 8.300 nan 0.000 0.474 43 Y N -0.197 120.220 120.300 0.194 0.000 2.109 43 Y HA -0.148 4.404 4.550 0.003 0.000 0.285 43 Y C 2.565 178.507 175.900 0.070 0.000 1.131 43 Y CA 0.746 58.912 58.100 0.110 0.000 1.121 43 Y CB -1.457 37.066 38.460 0.105 0.000 0.987 43 Y HN 0.016 nan 8.280 nan 0.000 0.495 44 A N 0.734 123.690 122.820 0.226 0.000 1.893 44 A HA -0.311 4.011 4.320 0.002 0.000 0.222 44 A C 2.320 179.960 177.584 0.093 0.000 1.309 44 A CA 2.710 54.822 52.037 0.126 0.000 0.681 44 A CB -1.390 17.655 19.000 0.074 0.000 0.842 44 A HN 0.498 nan 8.150 nan 0.000 0.468 45 I N -0.572 120.043 120.570 0.074 0.000 2.163 45 I HA -0.175 3.996 4.170 0.002 0.000 0.243 45 I C 1.046 177.210 176.117 0.079 0.000 1.085 45 I CA 1.642 62.982 61.300 0.066 0.000 1.347 45 I CB -0.525 37.511 38.000 0.060 0.000 1.044 45 I HN 0.264 nan 8.210 nan 0.000 0.408 46 T N 0.444 115.046 114.554 0.080 0.000 3.820 46 T HA 0.127 4.478 4.350 0.002 0.000 0.224 46 T C 0.625 175.280 174.700 -0.075 0.000 0.869 46 T CA 0.347 62.450 62.100 0.006 0.000 0.932 46 T CB -0.151 68.688 68.868 -0.049 0.000 1.259 46 T HN 0.338 nan 8.240 nan 0.000 0.676 47 T N -0.415 114.162 114.554 0.040 0.000 3.266 47 T HA 0.110 4.461 4.350 0.002 0.000 0.264 47 T C 1.167 175.923 174.700 0.093 0.000 0.839 47 T CA -0.310 61.851 62.100 0.102 0.000 0.828 47 T CB -0.003 68.951 68.868 0.143 0.000 1.255 47 T HN 0.169 nan 8.240 nan 0.000 0.652 48 L N 1.253 122.519 121.223 0.072 0.000 2.249 48 L HA 0.292 4.633 4.340 0.002 0.000 0.207 48 L C 2.343 179.252 176.870 0.065 0.000 1.090 48 L CA 1.071 55.944 54.840 0.054 0.000 0.802 48 L CB -0.505 41.574 42.059 0.032 0.000 0.947 48 L HN 0.120 nan 8.230 nan 0.000 0.453 49 V N 1.382 121.343 119.914 0.079 0.000 2.261 49 V HA -0.141 3.981 4.120 0.002 0.000 0.246 49 V C -0.516 175.657 176.094 0.133 0.000 1.047 49 V CA 2.193 64.551 62.300 0.096 0.000 1.015 49 V CB -1.352 30.529 31.823 0.096 0.000 0.642 49 V HN 0.344 nan 8.190 nan 0.000 0.446 50 P HA 0.000 nan 4.420 nan 0.000 0.233 50 P C 1.164 178.605 177.300 0.235 0.000 1.167 50 P CA 1.482 64.723 63.100 0.235 0.000 0.770 50 P CB 0.173 32.036 31.700 0.271 0.000 0.837 51 A N 0.028 122.943 122.820 0.157 0.000 1.935 51 A HA 0.015 4.336 4.320 0.002 0.000 0.214 51 A C 2.199 179.871 177.584 0.148 0.000 1.178 51 A CA 0.668 52.779 52.037 0.124 0.000 0.640 51 A CB -1.141 17.893 19.000 0.057 0.000 0.825 51 A HN 0.090 nan 8.150 nan 0.000 0.447 52 I N -0.240 120.387 120.570 0.095 0.000 2.286 52 I HA -0.168 4.003 4.170 0.002 0.000 0.245 52 I C 2.888 179.002 176.117 -0.006 0.000 1.104 52 I CA 0.972 62.303 61.300 0.052 0.000 1.397 52 I CB -0.262 37.762 38.000 0.040 0.000 1.072 52 I HN 0.304 nan 8.210 nan 0.000 0.417 53 A N 0.733 123.533 122.820 -0.032 0.000 1.930 53 A HA -0.235 4.086 4.320 0.002 0.000 0.217 53 A C 2.243 179.540 177.584 -0.478 0.000 1.175 53 A CA 1.225 53.046 52.037 -0.359 0.000 0.627 53 A CB -0.956 17.919 19.000 -0.209 0.000 0.815 53 A HN 0.473 nan 8.150 nan 0.000 0.443 54 F N 2.146 122.053 119.950 -0.072 0.000 2.095 54 F HA -0.248 4.280 4.527 0.001 0.000 0.298 54 F C 2.688 178.507 175.800 0.030 0.000 1.104 54 F CA 2.612 60.690 58.000 0.129 0.000 1.232 54 F CB -0.666 38.422 39.000 0.146 0.000 0.987 54 F HN 0.342 nan 8.300 nan 0.000 0.475 55 T N -1.488 113.148 114.554 0.136 0.000 2.746 55 T HA -0.261 4.090 4.350 0.002 0.000 0.267 55 T C 1.858 176.448 174.700 -0.184 0.000 1.039 55 T CA 1.583 63.680 62.100 -0.004 0.000 1.142 55 T CB -0.627 68.274 68.868 0.055 0.000 0.866 55 T HN 0.312 nan 8.240 nan 0.000 0.444 56 M N 0.594 120.046 119.600 -0.246 0.000 2.117 56 M HA 0.080 4.562 4.480 0.002 0.000 0.262 56 M C 1.866 178.007 176.300 -0.265 0.000 1.065 56 M CA 1.370 56.477 55.300 -0.322 0.000 1.114 56 M CB -0.777 31.583 32.600 -0.400 0.000 1.361 56 M HN 0.332 nan 8.290 nan 0.000 0.408 57 Y N -0.782 119.445 120.300 -0.122 0.000 2.242 57 Y HA -0.115 4.436 4.550 0.002 0.000 0.291 57 Y C 2.157 177.977 175.900 -0.134 0.000 1.137 57 Y CA 1.053 59.089 58.100 -0.105 0.000 1.181 57 Y CB -1.088 37.323 38.460 -0.081 0.000 0.989 57 Y HN 0.147 nan 8.280 nan 0.000 0.527 58 L N -0.882 120.273 121.223 -0.113 0.000 2.456 58 L HA -0.172 4.170 4.340 0.002 0.000 0.224 58 L C 2.523 179.363 176.870 -0.050 0.000 1.148 58 L CA 1.091 55.842 54.840 -0.148 0.000 0.825 58 L CB -0.280 41.594 42.059 -0.308 0.000 0.937 58 L HN 0.243 nan 8.230 nan 0.000 0.450 59 S N -0.239 115.407 115.700 -0.090 0.000 2.362 59 S HA -0.136 4.335 4.470 0.002 0.000 0.221 59 S C 1.991 176.674 174.600 0.139 0.000 1.032 59 S CA 0.763 58.901 58.200 -0.105 0.000 0.973 59 S CB 0.006 62.996 63.200 -0.350 0.000 0.849 59 S HN 0.332 nan 8.310 nan 0.000 0.465 60 M N 1.031 120.705 119.600 0.122 0.000 2.213 60 M HA -0.015 4.467 4.480 0.002 0.000 0.263 60 M C 2.228 178.723 176.300 0.326 0.000 1.062 60 M CA 1.143 56.628 55.300 0.307 0.000 1.105 60 M CB -0.407 32.367 32.600 0.290 0.000 1.385 60 M HN 0.381 nan 8.290 nan 0.000 0.417 61 L N 0.469 121.818 121.223 0.210 0.000 2.027 61 L HA -0.075 4.267 4.340 0.002 0.000 0.206 61 L C 0.921 177.864 176.870 0.121 0.000 1.074 61 L CA 1.157 56.099 54.840 0.170 0.000 0.745 61 L CB 0.081 42.183 42.059 0.071 0.000 0.898 61 L HN 0.260 nan 8.230 nan 0.000 0.433 62 L N 0.474 121.778 121.223 0.135 0.000 2.598 62 L HA 0.254 4.595 4.340 0.002 0.000 0.241 62 L C 1.262 178.176 176.870 0.073 0.000 1.244 62 L CA 0.304 55.207 54.840 0.105 0.000 1.198 62 L CB -0.044 42.095 42.059 0.132 0.000 1.448 62 L HN 0.472 nan 8.230 nan 0.000 0.406 63 G N -0.111 108.711 108.800 0.037 0.000 2.562 63 G HA2 -0.391 3.570 3.960 0.002 0.000 0.241 63 G HA3 -0.391 3.570 3.960 0.002 0.000 0.241 63 G C 0.363 175.188 174.900 -0.125 0.000 1.120 63 G CA 0.195 45.249 45.100 -0.077 0.000 0.673 63 G HN 0.390 nan 8.290 nan 0.000 0.519 64 Y N 0.812 121.075 120.300 -0.062 0.000 2.469 64 Y HA 0.328 4.878 4.550 0.001 0.000 0.353 64 Y C 1.477 177.197 175.900 -0.301 0.000 1.269 64 Y CA 1.225 59.231 58.100 -0.157 0.000 1.504 64 Y CB -0.045 38.292 38.460 -0.206 0.000 1.369 64 Y HN 1.587 nan 8.280 nan 0.000 0.654 65 G N 0.547 109.125 108.800 -0.369 0.000 3.421 65 G HA2 0.012 3.973 3.960 0.002 0.000 0.656 65 G HA3 0.012 3.973 3.960 0.002 0.000 0.656 65 G C -0.700 173.986 174.900 -0.358 0.000 1.007 65 G CA 0.001 44.752 45.100 -0.582 0.000 0.811 65 G HN 0.778 nan 8.290 nan 0.000 0.433 66 L N 1.466 122.720 121.223 0.051 0.000 1.918 66 L HA 0.407 4.748 4.340 0.002 0.000 0.150 66 L C 1.463 178.448 176.870 0.191 0.000 1.315 66 L CA 1.794 56.683 54.840 0.082 0.000 1.085 66 L CB -0.380 41.729 42.059 0.083 0.000 2.248 66 L HN 0.989 nan 8.230 nan 0.000 0.481 67 T N 5.692 120.430 114.554 0.305 0.000 2.232 67 T HA -0.087 4.265 4.350 0.002 0.000 0.177 67 T C 0.896 175.647 174.700 0.084 0.000 1.115 67 T CA 0.836 63.006 62.100 0.116 0.000 2.562 67 T CB -1.148 67.715 68.868 -0.009 0.000 0.912 67 T HN 0.484 nan 8.240 nan 0.000 0.370 68 M N 3.604 123.224 119.600 0.033 0.000 2.154 68 M HA 0.147 4.629 4.480 0.002 0.000 0.269 68 M C 0.562 176.877 176.300 0.025 0.000 1.109 68 M CA 0.130 55.444 55.300 0.023 0.000 1.071 68 M CB -0.879 31.716 32.600 -0.008 0.000 1.319 68 M HN 0.400 nan 8.290 nan 0.000 0.402 69 V N -3.024 116.909 119.914 0.032 0.000 4.781 69 V HA 0.603 4.724 4.120 0.002 0.000 0.288 69 V C -2.403 173.719 176.094 0.047 0.000 1.442 69 V CA -1.539 60.783 62.300 0.037 0.000 0.846 69 V CB 0.000 31.837 31.823 0.023 0.000 1.330 69 V HN 0.834 nan 8.190 nan 0.000 0.450 70 P HA 0.124 nan 4.420 nan 0.000 0.257 70 P C -0.736 176.728 177.300 0.273 0.000 1.227 70 P CA 0.804 63.997 63.100 0.155 0.000 0.981 70 P CB -1.044 30.731 31.700 0.126 0.000 1.044 71 F N 0.886 120.839 119.950 0.004 0.000 2.111 71 F HA -0.137 4.392 4.527 0.003 0.000 0.433 71 F C 1.102 176.904 175.800 0.004 0.000 1.193 71 F CA 1.346 59.349 58.000 0.004 0.000 1.413 71 F CB -1.335 37.667 39.000 0.004 0.000 2.218 71 F HN 0.450 nan 8.300 nan 0.000 0.736 72 G N 1.352 110.188 108.800 0.060 0.000 2.552 72 G HA2 0.666 4.627 3.960 0.002 0.000 0.324 72 G HA3 0.666 4.627 3.960 0.002 0.000 0.324 72 G C 0.888 175.823 174.900 0.058 0.000 1.217 72 G CA -0.191 44.940 45.100 0.051 0.000 0.989 72 G HN 1.830 nan 8.290 nan 0.000 0.490 73 G N -0.867 107.958 108.800 0.042 0.000 2.363 73 G HA2 -0.287 3.674 3.960 0.002 0.000 0.238 73 G HA3 -0.287 3.674 3.960 0.002 0.000 0.238 73 G C 1.034 175.962 174.900 0.048 0.000 1.062 73 G CA 1.009 46.132 45.100 0.038 0.000 0.629 73 G HN 0.635 nan 8.290 nan 0.000 0.514 74 E N -0.597 119.646 120.200 0.071 0.000 2.102 74 E HA 0.171 4.523 4.350 0.002 0.000 0.190 74 E C 2.003 178.628 176.600 0.042 0.000 0.971 74 E CA 1.254 57.690 56.400 0.060 0.000 0.821 74 E CB 0.183 29.930 29.700 0.078 0.000 0.777 74 E HN 0.608 nan 8.360 nan 0.000 0.460 75 Q N -0.493 119.335 119.800 0.047 0.000 1.695 75 Q HA 0.047 4.389 4.340 0.002 0.000 0.146 75 Q C -0.733 175.286 176.000 0.031 0.000 0.477 75 Q CA -0.345 55.477 55.803 0.032 0.000 0.781 75 Q CB 0.241 28.995 28.738 0.026 0.000 0.877 75 Q HN -0.008 nan 8.270 nan 0.000 0.227 76 N N 4.454 123.177 118.700 0.038 0.000 2.211 76 N HA -0.001 4.740 4.740 0.002 0.000 0.283 76 N C -2.387 173.145 175.510 0.037 0.000 1.393 76 N CA 0.378 53.449 53.050 0.035 0.000 0.954 76 N CB 0.334 38.844 38.487 0.037 0.000 1.349 76 N HN 0.269 nan 8.380 nan 0.000 0.491 77 P HA 0.371 nan 4.420 nan 0.000 0.292 77 P C -0.381 176.970 177.300 0.084 0.000 1.287 77 P CA -0.314 62.807 63.100 0.036 0.000 0.800 77 P CB 1.410 33.130 31.700 0.033 0.000 0.945 78 I N 2.854 123.463 120.570 0.065 0.000 3.074 78 I HA 0.352 4.523 4.170 0.002 0.000 0.310 78 I C -0.684 175.498 176.117 0.109 0.000 1.153 78 I CA -1.048 60.362 61.300 0.182 0.000 0.993 78 I CB 1.891 39.992 38.000 0.169 0.000 1.237 78 I HN 0.269 nan 8.210 nan 0.000 0.443 79 Y N 3.011 123.384 120.300 0.120 0.000 2.328 79 Y HA 0.224 4.775 4.550 0.002 0.000 0.333 79 Y C 0.779 176.752 175.900 0.122 0.000 0.958 79 Y CA -0.834 57.294 58.100 0.046 0.000 1.167 79 Y CB 1.341 39.789 38.460 -0.020 0.000 1.151 79 Y HN 0.631 nan 8.280 nan 0.000 0.470 80 W N 1.070 122.468 121.300 0.162 0.000 2.942 80 W HA 0.242 4.903 4.660 0.001 0.000 0.263 80 W C 0.832 177.393 176.519 0.070 0.000 1.296 80 W CA 0.705 58.135 57.345 0.142 0.000 1.504 80 W CB -0.517 28.976 29.460 0.056 0.000 1.096 80 W HN 0.616 nan 8.180 nan 0.000 0.639 81 A N 2.285 124.774 122.820 -0.551 0.000 2.024 81 A HA -0.174 4.147 4.320 0.002 0.000 0.220 81 A C 2.184 179.538 177.584 -0.383 0.000 1.164 81 A CA 1.550 53.193 52.037 -0.657 0.000 0.643 81 A CB -0.668 17.944 19.000 -0.647 0.000 0.806 81 A HN 0.341 nan 8.150 nan 0.000 0.451 82 R N -1.536 118.712 120.500 -0.421 0.000 2.070 82 R HA -0.160 4.181 4.340 0.002 0.000 0.232 82 R C 1.977 177.540 176.300 -1.228 0.000 1.138 82 R CA 1.934 57.470 56.100 -0.939 0.000 0.936 82 R CB -0.685 28.895 30.300 -1.199 0.000 0.839 82 R HN 0.646 nan 8.270 nan 0.000 0.429 83 Y N 0.733 120.642 120.300 -0.651 0.000 2.333 83 Y HA -0.119 4.432 4.550 0.002 0.000 0.290 83 Y C 2.439 178.201 175.900 -0.230 0.000 1.144 83 Y CA 0.827 58.704 58.100 -0.372 0.000 1.228 83 Y CB -0.447 37.931 38.460 -0.137 0.000 0.985 83 Y HN 0.183 nan 8.280 nan 0.000 0.542 84 A N 0.433 123.236 122.820 -0.028 0.000 2.125 84 A HA -0.209 4.112 4.320 0.002 0.000 0.219 84 A C 1.513 179.058 177.584 -0.064 0.000 1.156 84 A CA 1.986 54.030 52.037 0.012 0.000 0.671 84 A CB -0.777 18.343 19.000 0.201 0.000 0.794 84 A HN 0.685 nan 8.150 nan 0.000 0.459 85 D N -3.914 116.395 120.400 -0.153 0.000 2.470 85 D HA -0.057 4.585 4.640 0.002 0.000 0.238 85 D C 1.389 177.745 176.300 0.092 0.000 1.054 85 D CA -0.162 53.819 54.000 -0.031 0.000 0.896 85 D CB -0.387 40.330 40.800 -0.137 0.000 1.118 85 D HN 0.325 nan 8.370 nan 0.000 0.497 86 W N 0.930 122.134 121.300 -0.161 0.000 2.374 86 W HA 0.120 4.781 4.660 0.003 0.000 0.288 86 W C 1.841 178.247 176.519 -0.189 0.000 1.218 86 W CA 0.038 57.247 57.345 -0.227 0.000 1.245 86 W CB -0.878 28.370 29.460 -0.352 0.000 1.126 86 W HN 0.148 nan 8.180 nan 0.000 0.545 87 L N -1.333 119.902 121.223 0.020 0.000 2.240 87 L HA -0.002 4.339 4.340 0.002 0.000 0.211 87 L C 1.025 177.867 176.870 -0.047 0.000 1.106 87 L CA 1.538 56.307 54.840 -0.118 0.000 0.793 87 L CB -0.499 41.373 42.059 -0.311 0.000 0.927 87 L HN -0.287 nan 8.230 nan 0.000 0.446 88 F N -1.106 118.861 119.950 0.028 0.000 2.923 88 F HA 0.351 4.880 4.527 0.003 0.000 0.314 88 F C 1.157 176.970 175.800 0.021 0.000 1.196 88 F CA -0.184 57.827 58.000 0.018 0.000 1.320 88 F CB -0.321 38.685 39.000 0.010 0.000 0.953 88 F HN -0.044 nan 8.300 nan 0.000 0.505 89 T N -2.849 111.819 114.554 0.190 0.000 3.525 89 T HA -0.033 4.318 4.350 0.002 0.000 0.286 89 T C 1.853 176.587 174.700 0.057 0.000 0.944 89 T CA 0.615 62.784 62.100 0.114 0.000 1.063 89 T CB 0.188 69.126 68.868 0.117 0.000 1.179 89 T HN -0.040 nan 8.240 nan 0.000 0.493 90 T N 3.349 117.906 114.554 0.004 0.000 2.788 90 T HA -0.050 4.302 4.350 0.002 0.000 0.268 90 T C -1.053 173.690 174.700 0.071 0.000 1.044 90 T CA 1.398 63.485 62.100 -0.022 0.000 1.139 90 T CB -1.178 67.535 68.868 -0.259 0.000 0.867 90 T HN 0.304 nan 8.240 nan 0.000 0.454 91 P HA 0.078 nan 4.420 nan 0.000 0.219 91 P C 1.191 178.548 177.300 0.095 0.000 1.150 91 P CA 0.599 63.756 63.100 0.094 0.000 0.814 91 P CB -0.063 31.697 31.700 0.100 0.000 0.787 92 L N -1.994 119.280 121.223 0.085 0.000 2.209 92 L HA 0.011 4.353 4.340 0.002 0.000 0.207 92 L C 2.107 179.019 176.870 0.070 0.000 1.094 92 L CA 1.134 56.015 54.840 0.069 0.000 0.790 92 L CB -1.370 40.724 42.059 0.058 0.000 0.932 92 L HN -0.091 nan 8.230 nan 0.000 0.447 93 L N -1.309 119.940 121.223 0.044 0.000 2.291 93 L HA -0.101 4.241 4.340 0.002 0.000 0.214 93 L C 1.923 178.806 176.870 0.022 0.000 1.120 93 L CA 1.306 56.120 54.840 -0.042 0.000 0.799 93 L CB -0.236 41.695 42.059 -0.213 0.000 0.925 93 L HN 0.152 nan 8.230 nan 0.000 0.446 94 L N -1.956 119.324 121.223 0.095 0.000 2.446 94 L HA 0.026 4.367 4.340 0.002 0.000 0.219 94 L C 1.822 178.798 176.870 0.177 0.000 1.116 94 L CA 0.698 55.625 54.840 0.146 0.000 0.844 94 L CB -0.449 41.717 42.059 0.178 0.000 0.970 94 L HN 0.162 nan 8.230 nan 0.000 0.457 95 L N -0.874 120.427 121.223 0.129 0.000 2.478 95 L HA -0.067 4.275 4.340 0.002 0.000 0.223 95 L C 1.849 178.764 176.870 0.076 0.000 1.140 95 L CA 1.394 56.285 54.840 0.086 0.000 0.842 95 L CB -0.440 41.645 42.059 0.044 0.000 0.953 95 L HN 0.224 nan 8.230 nan 0.000 0.452 96 D N -1.116 119.382 120.400 0.163 0.000 2.301 96 D HA -0.021 4.621 4.640 0.002 0.000 0.206 96 D C 1.791 178.320 176.300 0.382 0.000 0.979 96 D CA 0.723 54.874 54.000 0.252 0.000 0.874 96 D CB 0.508 41.522 40.800 0.357 0.000 0.968 96 D HN 0.414 nan 8.370 nan 0.000 0.510 97 L N -1.994 119.447 121.223 0.364 0.000 2.585 97 L HA 0.511 4.853 4.340 0.002 0.000 0.226 97 L C 1.711 178.811 176.870 0.383 0.000 1.113 97 L CA 0.457 55.543 54.840 0.410 0.000 0.876 97 L CB -0.203 42.148 42.059 0.486 0.000 1.072 97 L HN -0.141 nan 8.230 nan 0.000 0.468 98 A N -0.386 122.617 122.820 0.304 0.000 2.063 98 A HA 0.285 4.606 4.320 0.002 0.000 0.211 98 A C 1.988 179.591 177.584 0.032 0.000 1.177 98 A CA 0.393 52.544 52.037 0.191 0.000 0.759 98 A CB -0.217 18.885 19.000 0.171 0.000 0.857 98 A HN 0.290 nan 8.150 nan 0.000 0.468 99 L N -0.707 120.554 121.223 0.064 0.000 2.270 99 L HA 0.061 4.402 4.340 0.002 0.000 0.210 99 L C 2.240 179.243 176.870 0.222 0.000 1.104 99 L CA 0.991 55.843 54.840 0.020 0.000 0.804 99 L CB -0.864 41.042 42.059 -0.256 0.000 0.937 99 L HN 0.388 nan 8.230 nan 0.000 0.450 100 L N -0.492 120.900 121.223 0.282 0.000 2.027 100 L HA -0.121 4.221 4.340 0.002 0.000 0.206 100 L C 2.235 179.031 176.870 -0.123 0.000 1.074 100 L CA 1.324 56.232 54.840 0.113 0.000 0.745 100 L CB -0.245 41.804 42.059 -0.017 0.000 0.898 100 L HN -0.041 nan 8.230 nan 0.000 0.433 101 V N -0.250 119.517 119.914 -0.245 0.000 3.305 101 V HA -0.115 4.006 4.120 0.002 0.000 0.269 101 V C 0.257 176.227 176.094 -0.206 0.000 1.157 101 V CA 0.768 62.867 62.300 -0.336 0.000 1.157 101 V CB -1.171 30.390 31.823 -0.436 0.000 0.772 101 V HN 0.559 nan 8.190 nan 0.000 0.498 102 D N 0.052 120.381 120.400 -0.117 0.000 2.708 102 D HA -0.184 4.458 4.640 0.002 0.000 0.236 102 D C 0.567 176.794 176.300 -0.123 0.000 1.146 102 D CA 0.925 54.875 54.000 -0.084 0.000 0.662 102 D CB -0.729 40.035 40.800 -0.060 0.000 1.059 102 D HN 0.621 nan 8.370 nan 0.000 0.428 103 A N 0.379 123.094 122.820 -0.175 0.000 2.313 103 A HA 0.337 4.658 4.320 0.002 0.000 0.261 103 A C 0.446 177.955 177.584 -0.126 0.000 1.090 103 A CA -0.205 51.709 52.037 -0.204 0.000 0.807 103 A CB 0.785 19.574 19.000 -0.352 0.000 1.055 103 A HN 0.163 nan 8.150 nan 0.000 0.492 104 D N -0.677 119.658 120.400 -0.108 0.000 2.357 104 D HA 0.157 4.798 4.640 0.002 0.000 0.242 104 D C 1.114 177.384 176.300 -0.052 0.000 1.153 104 D CA 0.133 54.093 54.000 -0.066 0.000 0.918 104 D CB 0.579 41.348 40.800 -0.052 0.000 1.181 104 D HN 0.507 nan 8.370 nan 0.000 0.435 105 Q N 1.242 121.023 119.800 -0.032 0.000 2.368 105 Q HA -0.088 4.254 4.340 0.002 0.000 0.210 105 Q C 1.740 177.738 176.000 -0.004 0.000 0.982 105 Q CA 0.986 56.779 55.803 -0.017 0.000 0.884 105 Q CB -0.013 28.718 28.738 -0.012 0.000 0.933 105 Q HN 0.704 nan 8.270 nan 0.000 0.460 106 G N 0.232 109.027 108.800 -0.007 0.000 2.484 106 G HA2 -0.287 3.674 3.960 0.002 0.000 0.215 106 G HA3 -0.287 3.674 3.960 0.002 0.000 0.215 106 G C 1.349 176.265 174.900 0.026 0.000 1.219 106 G CA 1.260 46.365 45.100 0.009 0.000 0.791 106 G HN 0.321 nan 8.290 nan 0.000 0.550 107 T N 0.405 114.964 114.554 0.009 0.000 2.962 107 T HA 0.037 4.388 4.350 0.002 0.000 0.270 107 T C 2.393 177.138 174.700 0.076 0.000 1.088 107 T CA 0.768 62.891 62.100 0.038 0.000 1.127 107 T CB -0.263 68.588 68.868 -0.029 0.000 0.883 107 T HN 0.258 nan 8.240 nan 0.000 0.493 108 I N 0.157 120.752 120.570 0.042 0.000 2.286 108 I HA -0.050 4.122 4.170 0.002 0.000 0.245 108 I C 2.360 178.526 176.117 0.081 0.000 1.104 108 I CA 0.856 62.197 61.300 0.069 0.000 1.397 108 I CB -0.320 37.698 38.000 0.030 0.000 1.072 108 I HN 0.268 nan 8.210 nan 0.000 0.417 109 L N 0.922 122.180 121.223 0.059 0.000 1.989 109 L HA -0.248 4.094 4.340 0.002 0.000 0.211 109 L C 2.805 179.718 176.870 0.071 0.000 1.071 109 L CA 1.869 56.741 54.840 0.054 0.000 0.749 109 L CB -0.356 41.724 42.059 0.036 0.000 0.890 109 L HN 0.235 nan 8.230 nan 0.000 0.431 110 A N -0.261 122.615 122.820 0.093 0.000 1.940 110 A HA -0.285 4.037 4.320 0.002 0.000 0.219 110 A C 2.238 179.915 177.584 0.154 0.000 1.176 110 A CA 2.044 54.153 52.037 0.120 0.000 0.631 110 A CB -0.988 18.129 19.000 0.194 0.000 0.814 110 A HN 0.587 nan 8.150 nan 0.000 0.446 111 L N -0.095 121.238 121.223 0.182 0.000 2.191 111 L HA -0.134 4.207 4.340 0.002 0.000 0.212 111 L C 2.060 179.014 176.870 0.140 0.000 1.103 111 L CA 1.613 56.573 54.840 0.200 0.000 0.769 111 L CB -0.069 42.127 42.059 0.228 0.000 0.908 111 L HN 0.228 nan 8.230 nan 0.000 0.438 112 V N -0.734 119.240 119.914 0.100 0.000 2.426 112 V HA 0.024 4.145 4.120 0.002 0.000 0.242 112 V C 2.622 178.740 176.094 0.041 0.000 1.036 112 V CA 1.332 63.675 62.300 0.071 0.000 1.044 112 V CB -1.444 30.416 31.823 0.062 0.000 0.688 112 V HN 0.506 nan 8.190 nan 0.000 0.462 113 G N -0.168 108.650 108.800 0.030 0.000 2.471 113 G HA2 -0.077 3.884 3.960 0.002 0.000 0.219 113 G HA3 -0.077 3.884 3.960 0.002 0.000 0.219 113 G C 1.654 176.537 174.900 -0.029 0.000 1.125 113 G CA 1.065 46.163 45.100 -0.004 0.000 0.775 113 G HN 0.588 nan 8.290 nan 0.000 0.548 114 A N 1.012 123.828 122.820 -0.006 0.000 1.854 114 A HA 0.013 4.334 4.320 0.002 0.000 0.214 114 A C 2.049 179.619 177.584 -0.024 0.000 1.192 114 A CA 2.015 54.035 52.037 -0.028 0.000 0.611 114 A CB -0.491 18.565 19.000 0.093 0.000 0.832 114 A HN 0.337 nan 8.150 nan 0.000 0.442 115 D N -0.751 119.650 120.400 0.002 0.000 2.117 115 D HA -0.015 4.626 4.640 0.002 0.000 0.198 115 D C 1.986 178.243 176.300 -0.071 0.000 0.982 115 D CA 1.633 55.601 54.000 -0.052 0.000 0.828 115 D CB -0.467 40.311 40.800 -0.035 0.000 0.967 115 D HN 0.281 nan 8.370 nan 0.000 0.464 116 G N 0.876 109.650 108.800 -0.044 0.000 2.513 116 G HA2 -0.251 3.710 3.960 0.002 0.000 0.219 116 G HA3 -0.251 3.710 3.960 0.002 0.000 0.219 116 G C 1.532 176.385 174.900 -0.079 0.000 1.160 116 G CA 0.938 46.004 45.100 -0.057 0.000 0.767 116 G HN 0.311 nan 8.290 nan 0.000 0.571 117 I N 0.669 121.193 120.570 -0.076 0.000 2.439 117 I HA -0.017 4.155 4.170 0.002 0.000 0.251 117 I C 2.593 178.654 176.117 -0.094 0.000 1.139 117 I CA 0.772 62.022 61.300 -0.083 0.000 1.438 117 I CB -0.899 37.056 38.000 -0.076 0.000 1.085 117 I HN 0.294 nan 8.210 nan 0.000 0.427 118 M N 0.374 119.912 119.600 -0.104 0.000 2.108 118 M HA -0.211 4.270 4.480 0.002 0.000 0.261 118 M C 1.822 178.043 176.300 -0.132 0.000 1.066 118 M CA 1.929 57.148 55.300 -0.135 0.000 1.107 118 M CB 0.128 32.626 32.600 -0.169 0.000 1.356 118 M HN 0.006 nan 8.290 nan 0.000 0.406 119 I N -0.347 120.164 120.570 -0.098 0.000 3.228 119 I HA 0.058 4.230 4.170 0.002 0.000 0.279 119 I C 2.483 178.568 176.117 -0.054 0.000 1.221 119 I CA 0.873 62.170 61.300 -0.004 0.000 1.458 119 I CB -1.981 36.039 38.000 0.033 0.000 1.105 119 I HN 0.346 nan 8.210 nan 0.000 0.445 120 G N 1.047 109.779 108.800 -0.113 0.000 2.434 120 G HA2 -0.193 3.769 3.960 0.002 0.000 0.214 120 G HA3 -0.193 3.769 3.960 0.002 0.000 0.214 120 G C 1.582 176.346 174.900 -0.227 0.000 1.202 120 G CA 1.246 46.247 45.100 -0.166 0.000 0.788 120 G HN 0.290 nan 8.290 nan 0.000 0.539 121 T N 1.029 115.475 114.554 -0.180 0.000 2.803 121 T HA -0.058 4.293 4.350 0.002 0.000 0.269 121 T C 2.390 176.971 174.700 -0.197 0.000 1.052 121 T CA 1.483 63.483 62.100 -0.167 0.000 1.136 121 T CB -0.396 68.483 68.868 0.017 0.000 0.864 121 T HN 0.361 nan 8.240 nan 0.000 0.467 122 G N 1.244 109.916 108.800 -0.214 0.000 2.394 122 G HA2 -0.066 3.895 3.960 0.002 0.000 0.215 122 G HA3 -0.066 3.895 3.960 0.002 0.000 0.215 122 G C 1.485 176.062 174.900 -0.540 0.000 1.165 122 G CA 0.546 45.462 45.100 -0.306 0.000 0.784 122 G HN 0.423 nan 8.290 nan 0.000 0.535 123 L N 1.060 121.897 121.223 -0.644 0.000 2.012 123 L HA -0.048 4.294 4.340 0.002 0.000 0.210 123 L C 2.843 179.409 176.870 -0.507 0.000 1.073 123 L CA 1.628 55.966 54.840 -0.836 0.000 0.748 123 L CB -0.749 41.060 42.059 -0.417 0.000 0.891 123 L HN 0.074 nan 8.230 nan 0.000 0.431 124 V N 0.389 120.018 119.914 -0.474 0.000 2.332 124 V HA -0.242 3.879 4.120 0.002 0.000 0.248 124 V C 2.664 178.486 176.094 -0.452 0.000 1.055 124 V CA 1.849 63.819 62.300 -0.551 0.000 1.038 124 V CB -1.618 29.660 31.823 -0.908 0.000 0.651 124 V HN 0.676 nan 8.190 nan 0.000 0.450 125 G N -0.416 108.185 108.800 -0.333 0.000 2.469 125 G HA2 -0.282 3.680 3.960 0.002 0.000 0.219 125 G HA3 -0.282 3.680 3.960 0.002 0.000 0.219 125 G C 1.726 176.827 174.900 0.335 0.000 1.150 125 G CA 1.189 46.399 45.100 0.183 0.000 0.763 125 G HN 0.640 nan 8.290 nan 0.000 0.561 126 A N -0.253 122.736 122.820 0.282 0.000 1.968 126 A HA 0.291 4.613 4.320 0.002 0.000 0.217 126 A C 1.112 178.755 177.584 0.098 0.000 1.169 126 A CA 0.354 52.573 52.037 0.304 0.000 0.638 126 A CB -0.189 18.990 19.000 0.298 0.000 0.812 126 A HN 0.264 nan 8.150 nan 0.000 0.446 127 L N 2.254 123.466 121.223 -0.019 0.000 2.536 127 L HA 0.223 4.565 4.340 0.002 0.000 0.282 127 L C 0.825 177.672 176.870 -0.039 0.000 1.147 127 L CA 1.115 55.923 54.840 -0.054 0.000 0.936 127 L CB -1.260 40.717 42.059 -0.137 0.000 1.279 127 L HN 0.590 nan 8.230 nan 0.000 0.461 128 T N 1.485 116.026 114.554 -0.021 0.000 2.274 128 T HA -0.302 4.049 4.350 0.002 0.000 0.767 128 T C 0.675 175.390 174.700 0.025 0.000 1.005 128 T CA 0.554 62.634 62.100 -0.034 0.000 4.044 128 T CB -0.403 68.406 68.868 -0.097 0.000 2.315 128 T HN 0.612 nan 8.240 nan 0.000 0.394 129 K N 1.173 121.591 120.400 0.030 0.000 3.308 129 K HA 0.273 4.595 4.320 0.002 0.000 0.160 129 K C -0.031 176.615 176.600 0.076 0.000 1.001 129 K CA 0.386 56.724 56.287 0.084 0.000 1.001 129 K CB 0.480 33.031 32.500 0.084 0.000 0.660 129 K HN 0.760 nan 8.250 nan 0.000 0.399 130 V N 0.684 120.639 119.914 0.068 0.000 2.596 130 V HA -0.157 3.964 4.120 0.002 0.000 0.260 130 V C 0.831 177.036 176.094 0.185 0.000 0.968 130 V CA 0.800 63.155 62.300 0.091 0.000 1.172 130 V CB -1.476 30.382 31.823 0.058 0.000 1.014 130 V HN 0.678 nan 8.190 nan 0.000 0.468 131 Y N 2.345 122.646 120.300 0.002 0.000 4.766 131 Y HA -0.332 4.219 4.550 0.002 0.000 0.263 131 Y C 1.083 176.904 175.900 -0.132 0.000 0.989 131 Y CA 1.447 59.519 58.100 -0.048 0.000 1.987 131 Y CB -1.502 36.951 38.460 -0.011 0.000 1.328 131 Y HN 0.991 nan 8.280 nan 0.000 0.489 132 S N -0.243 115.391 115.700 -0.111 0.000 2.565 132 S HA 0.661 5.133 4.470 0.002 0.000 0.290 132 S C -0.797 173.683 174.600 -0.200 0.000 1.150 132 S CA -0.605 57.507 58.200 -0.147 0.000 1.058 132 S CB 1.245 64.546 63.200 0.168 0.000 1.032 132 S HN 0.218 nan 8.310 nan 0.000 0.510 133 Y N 1.578 121.842 120.300 -0.060 0.000 2.319 133 Y HA 0.298 4.849 4.550 0.002 0.000 0.328 133 Y C 1.897 177.809 175.900 0.020 0.000 1.133 133 Y CA -0.849 57.256 58.100 0.009 0.000 1.265 133 Y CB 0.709 39.202 38.460 0.054 0.000 1.218 133 Y HN 0.769 nan 8.280 nan 0.000 0.508 134 R N 0.500 121.082 120.500 0.136 0.000 2.323 134 R HA 0.007 4.348 4.340 0.002 0.000 0.198 134 R C 0.164 176.546 176.300 0.137 0.000 0.988 134 R CA 1.054 57.257 56.100 0.172 0.000 1.041 134 R CB -0.328 30.009 30.300 0.062 0.000 0.926 134 R HN 0.528 nan 8.270 nan 0.000 0.476 135 F N 0.150 120.292 119.950 0.320 0.000 2.698 135 F HA 0.131 4.659 4.527 0.003 0.000 0.295 135 F C 2.041 177.976 175.800 0.225 0.000 1.124 135 F CA -0.065 58.107 58.000 0.286 0.000 1.426 135 F CB 0.111 39.192 39.000 0.134 0.000 1.120 135 F HN -0.205 nan 8.300 nan 0.000 0.583 136 V N -0.774 119.249 119.914 0.182 0.000 2.244 136 V HA -0.296 3.825 4.120 0.002 0.000 0.244 136 V C 2.008 178.034 176.094 -0.112 0.000 1.042 136 V CA 1.937 64.172 62.300 -0.108 0.000 1.006 136 V CB -0.944 30.593 31.823 -0.476 0.000 0.641 136 V HN 0.394 nan 8.190 nan 0.000 0.446 137 W N -1.235 120.161 121.300 0.161 0.000 2.363 137 W HA -0.168 4.494 4.660 0.003 0.000 0.296 137 W C 2.464 179.004 176.519 0.035 0.000 1.212 137 W CA 0.808 58.189 57.345 0.060 0.000 1.260 137 W CB -0.677 28.792 29.460 0.015 0.000 1.131 137 W HN 0.334 nan 8.180 nan 0.000 0.530 138 W N 1.447 122.839 121.300 0.152 0.000 2.342 138 W HA -0.251 4.411 4.660 0.002 0.000 0.297 138 W C 2.345 178.908 176.519 0.072 0.000 1.213 138 W CA 2.877 60.246 57.345 0.041 0.000 1.251 138 W CB -0.429 29.158 29.460 0.211 0.000 1.136 138 W HN -0.119 nan 8.180 nan 0.000 0.526 139 A N 0.178 123.174 122.820 0.294 0.000 1.897 139 A HA -0.139 4.183 4.320 0.002 0.000 0.215 139 A C 1.972 179.521 177.584 -0.058 0.000 1.181 139 A CA 1.761 53.866 52.037 0.113 0.000 0.620 139 A CB -0.939 18.181 19.000 0.200 0.000 0.821 139 A HN 0.366 nan 8.150 nan 0.000 0.443 140 I N -0.120 120.446 120.570 -0.005 0.000 2.361 140 I HA -0.192 3.979 4.170 0.002 0.000 0.251 140 I C 2.367 178.440 176.117 -0.074 0.000 1.133 140 I CA 1.361 62.656 61.300 -0.009 0.000 1.413 140 I CB -0.170 37.886 38.000 0.094 0.000 1.073 140 I HN 0.208 nan 8.210 nan 0.000 0.424 141 S N -0.231 115.386 115.700 -0.139 0.000 2.436 141 S HA -0.088 4.384 4.470 0.002 0.000 0.228 141 S C 1.990 176.398 174.600 -0.321 0.000 1.014 141 S CA 1.271 59.334 58.200 -0.228 0.000 0.950 141 S CB -0.082 62.948 63.200 -0.283 0.000 0.784 141 S HN 0.439 nan 8.310 nan 0.000 0.504 142 T N 2.179 116.464 114.554 -0.448 0.000 2.851 142 T HA 0.100 4.452 4.350 0.002 0.000 0.262 142 T C 2.167 176.747 174.700 -0.201 0.000 1.043 142 T CA 1.040 62.870 62.100 -0.450 0.000 1.140 142 T CB -0.342 68.098 68.868 -0.713 0.000 0.872 142 T HN 0.425 nan 8.240 nan 0.000 0.446 143 A N 1.325 124.057 122.820 -0.146 0.000 2.019 143 A HA 0.228 4.549 4.320 0.002 0.000 0.219 143 A C 2.529 180.093 177.584 -0.033 0.000 1.164 143 A CA 1.618 53.617 52.037 -0.062 0.000 0.644 143 A CB -0.825 18.144 19.000 -0.051 0.000 0.805 143 A HN 0.487 nan 8.150 nan 0.000 0.449 144 A N -0.862 121.915 122.820 -0.071 0.000 1.968 144 A HA -0.006 4.315 4.320 0.002 0.000 0.217 144 A C 2.194 179.790 177.584 0.020 0.000 1.169 144 A CA 1.594 53.600 52.037 -0.051 0.000 0.638 144 A CB -0.418 18.525 19.000 -0.095 0.000 0.812 144 A HN 0.584 nan 8.150 nan 0.000 0.446 145 M N -0.696 118.889 119.600 -0.026 0.000 2.193 145 M HA 0.025 4.506 4.480 0.002 0.000 0.265 145 M C 1.975 178.333 176.300 0.097 0.000 1.071 145 M CA 1.136 56.450 55.300 0.024 0.000 1.140 145 M CB -0.101 32.468 32.600 -0.051 0.000 1.369 145 M HN 0.390 nan 8.290 nan 0.000 0.423 146 L N 0.161 121.425 121.223 0.069 0.000 2.079 146 L HA -0.255 4.086 4.340 0.002 0.000 0.210 146 L C 2.185 179.101 176.870 0.076 0.000 1.081 146 L CA 2.062 56.953 54.840 0.085 0.000 0.752 146 L CB -1.332 40.768 42.059 0.067 0.000 0.896 146 L HN 0.425 nan 8.230 nan 0.000 0.433 147 Y N 0.948 121.233 120.300 -0.024 0.000 2.114 147 Y HA -0.301 4.251 4.550 0.002 0.000 0.282 147 Y C 2.456 178.369 175.900 0.022 0.000 1.165 147 Y CA 2.475 60.560 58.100 -0.025 0.000 1.148 147 Y CB -0.315 38.125 38.460 -0.033 0.000 0.972 147 Y HN 0.225 nan 8.280 nan 0.000 0.504 148 I N -0.269 120.357 120.570 0.092 0.000 2.315 148 I HA -0.311 3.861 4.170 0.002 0.000 0.248 148 I C 2.252 178.265 176.117 -0.173 0.000 1.117 148 I CA 1.105 62.421 61.300 0.026 0.000 1.404 148 I CB -0.490 37.632 38.000 0.202 0.000 1.071 148 I HN 0.214 nan 8.210 nan 0.000 0.419 149 L N -1.054 120.055 121.223 -0.190 0.000 2.141 149 L HA -0.209 4.133 4.340 0.002 0.000 0.209 149 L C 2.600 178.777 176.870 -1.156 0.000 1.094 149 L CA 1.315 55.838 54.840 -0.528 0.000 0.763 149 L CB -0.744 41.221 42.059 -0.157 0.000 0.908 149 L HN 0.239 nan 8.230 nan 0.000 0.437 150 Y N 0.667 120.558 120.300 -0.682 0.000 2.109 150 Y HA -0.207 4.344 4.550 0.002 0.000 0.285 150 Y C 2.512 178.216 175.900 -0.326 0.000 1.131 150 Y CA 1.600 59.396 58.100 -0.507 0.000 1.121 150 Y CB -0.315 37.866 38.460 -0.465 0.000 0.987 150 Y HN -0.206 nan 8.280 nan 0.000 0.495 151 V N -0.283 119.501 119.914 -0.216 0.000 2.490 151 V HA -0.289 3.832 4.120 0.002 0.000 0.250 151 V C 2.271 178.411 176.094 0.076 0.000 1.061 151 V CA 1.590 63.858 62.300 -0.054 0.000 1.064 151 V CB -0.836 30.959 31.823 -0.045 0.000 0.670 151 V HN 0.323 nan 8.190 nan 0.000 0.461 152 L N 0.012 121.073 121.223 -0.272 0.000 1.988 152 L HA -0.052 4.289 4.340 0.002 0.000 0.207 152 L C 1.768 178.544 176.870 -0.157 0.000 1.071 152 L CA 1.933 56.475 54.840 -0.497 0.000 0.744 152 L CB -0.655 41.049 42.059 -0.593 0.000 0.893 152 L HN 0.573 nan 8.230 nan 0.000 0.433 153 F N -3.595 116.341 119.950 -0.023 0.000 2.873 153 F HA 0.365 4.894 4.527 0.002 0.000 0.289 153 F C 0.694 176.352 175.800 -0.236 0.000 1.206 153 F CA -0.708 57.231 58.000 -0.103 0.000 1.401 153 F CB -0.863 38.031 39.000 -0.177 0.000 0.996 153 F HN -0.101 nan 8.300 nan 0.000 0.511 154 F N -0.406 119.563 119.950 0.032 0.000 1.868 154 F HA 0.326 4.855 4.527 0.002 0.000 0.245 154 F C 2.376 178.188 175.800 0.020 0.000 1.114 154 F CA 0.518 58.490 58.000 -0.048 0.000 1.261 154 F CB -0.555 38.245 39.000 -0.333 0.000 1.620 154 F HN -0.037 nan 8.300 nan 0.000 0.567 155 G N -0.104 108.861 108.800 0.275 0.000 2.403 155 G HA2 -0.169 3.793 3.960 0.002 0.000 0.216 155 G HA3 -0.169 3.793 3.960 0.002 0.000 0.216 155 G C 1.370 176.374 174.900 0.174 0.000 1.154 155 G CA 0.782 45.995 45.100 0.187 0.000 0.784 155 G HN 0.176 nan 8.290 nan 0.000 0.538 156 F N 1.776 121.780 119.950 0.090 0.000 2.163 156 F HA -0.011 4.518 4.527 0.002 0.000 0.297 156 F C 3.197 179.093 175.800 0.160 0.000 1.094 156 F CA 1.567 59.651 58.000 0.139 0.000 1.290 156 F CB -0.940 38.244 39.000 0.306 0.000 1.017 156 F HN 0.211 nan 8.300 nan 0.000 0.483 157 T N -3.222 111.535 114.554 0.337 0.000 2.788 157 T HA -0.138 4.213 4.350 0.002 0.000 0.268 157 T C 1.765 176.530 174.700 0.108 0.000 1.044 157 T CA 1.541 63.759 62.100 0.197 0.000 1.139 157 T CB -0.827 68.090 68.868 0.082 0.000 0.867 157 T HN 0.088 nan 8.240 nan 0.000 0.454 158 S N 1.050 116.802 115.700 0.087 0.000 2.851 158 S HA 0.244 4.716 4.470 0.002 0.000 0.227 158 S C 1.130 175.744 174.600 0.024 0.000 0.958 158 S CA -0.087 58.141 58.200 0.047 0.000 0.990 158 S CB -0.113 63.118 63.200 0.052 0.000 0.790 158 S HN 0.385 nan 8.310 nan 0.000 0.509 159 K N -0.015 120.400 120.400 0.025 0.000 2.600 159 K HA 0.244 4.565 4.320 0.002 0.000 0.210 159 K C 0.016 176.607 176.600 -0.015 0.000 1.650 159 K CA 0.034 56.309 56.287 -0.020 0.000 1.024 159 K CB 0.738 33.190 32.500 -0.080 0.000 1.370 159 K HN 0.203 nan 8.250 nan 0.000 0.619 160 A N 2.059 124.907 122.820 0.048 0.000 2.410 160 A HA 0.330 4.651 4.320 0.002 0.000 0.292 160 A C 0.569 178.182 177.584 0.048 0.000 1.232 160 A CA 0.799 52.880 52.037 0.073 0.000 0.893 160 A CB 0.302 19.450 19.000 0.247 0.000 1.131 160 A HN 0.226 nan 8.150 nan 0.000 0.530 161 E N 0.449 120.656 120.200 0.012 0.000 2.198 161 E HA -0.055 4.296 4.350 0.002 0.000 0.284 161 E C 0.333 176.925 176.600 -0.014 0.000 1.064 161 E CA 0.794 57.197 56.400 0.006 0.000 2.132 161 E CB -0.543 29.159 29.700 0.003 0.000 2.672 161 E HN 0.807 nan 8.360 nan 0.000 1.133 162 S N 0.466 116.152 115.700 -0.024 0.000 3.533 162 S HA -0.290 4.181 4.470 0.002 0.000 0.347 162 S C 0.797 175.382 174.600 -0.024 0.000 1.101 162 S CA 1.518 59.700 58.200 -0.031 0.000 1.009 162 S CB -1.197 61.974 63.200 -0.047 0.000 0.916 162 S HN 0.563 nan 8.310 nan 0.000 0.496 163 M N -2.038 117.552 119.600 -0.017 0.000 2.891 163 M HA -0.244 4.237 4.480 0.002 0.000 0.178 163 M C -0.276 176.014 176.300 -0.016 0.000 0.649 163 M CA 1.747 57.038 55.300 -0.015 0.000 0.675 163 M CB -0.453 32.138 32.600 -0.014 0.000 2.440 163 M HN 0.434 nan 8.290 nan 0.000 0.288 164 R N 0.039 120.527 120.500 -0.020 0.000 2.337 164 R HA 0.467 4.808 4.340 0.002 0.000 0.319 164 R C -1.869 174.421 176.300 -0.016 0.000 0.954 164 R CA -1.493 54.594 56.100 -0.022 0.000 0.840 164 R CB 0.598 30.878 30.300 -0.034 0.000 1.164 164 R HN 0.137 nan 8.270 nan 0.000 0.472 165 P HA -0.149 nan 4.420 nan 0.000 0.218 165 P C 0.198 177.496 177.300 -0.003 0.000 1.149 165 P CA 1.216 64.313 63.100 -0.004 0.000 0.817 165 P CB 0.681 32.377 31.700 -0.007 0.000 0.785 166 E N 0.425 120.616 120.200 -0.015 0.000 2.006 166 E HA -0.105 4.247 4.350 0.002 0.000 0.192 166 E C 2.077 178.667 176.600 -0.016 0.000 0.993 166 E CA 0.727 57.115 56.400 -0.021 0.000 0.808 166 E CB -1.530 28.147 29.700 -0.038 0.000 0.764 166 E HN -0.042 nan 8.360 nan 0.000 0.449 167 V N -0.153 119.738 119.914 -0.039 0.000 3.284 167 V HA -0.119 4.002 4.120 0.002 0.000 0.273 167 V C 1.222 177.317 176.094 0.002 0.000 1.178 167 V CA 1.542 63.809 62.300 -0.054 0.000 1.177 167 V CB -0.554 31.209 31.823 -0.101 0.000 0.793 167 V HN 0.380 nan 8.190 nan 0.000 0.536 168 A N -0.953 121.896 122.820 0.049 0.000 2.141 168 A HA 0.166 4.488 4.320 0.002 0.000 0.201 168 A C 2.182 179.857 177.584 0.153 0.000 1.344 168 A CA 0.855 52.962 52.037 0.116 0.000 0.971 168 A CB 0.110 19.146 19.000 0.059 0.000 1.035 168 A HN 0.670 nan 8.150 nan 0.000 0.480 169 S N -0.535 115.213 115.700 0.080 0.000 2.497 169 S HA -0.050 4.422 4.470 0.002 0.000 0.221 169 S C 1.598 176.215 174.600 0.029 0.000 1.037 169 S CA 1.222 59.448 58.200 0.043 0.000 0.920 169 S CB -0.791 62.416 63.200 0.012 0.000 0.800 169 S HN 0.616 nan 8.310 nan 0.000 0.505 170 T N -1.540 113.037 114.554 0.039 0.000 3.169 170 T HA 0.248 4.600 4.350 0.002 0.000 0.250 170 T C 0.875 175.610 174.700 0.057 0.000 1.111 170 T CA -0.124 61.982 62.100 0.011 0.000 1.010 170 T CB -0.508 68.347 68.868 -0.022 0.000 0.984 170 T HN 0.343 nan 8.240 nan 0.000 0.537 171 F N 1.236 121.154 119.950 -0.052 0.000 2.653 171 F HA 0.480 5.008 4.527 0.002 0.000 0.288 171 F C 1.823 177.610 175.800 -0.023 0.000 1.121 171 F CA -0.438 57.544 58.000 -0.031 0.000 1.384 171 F CB 0.159 39.161 39.000 0.003 0.000 1.115 171 F HN 0.016 nan 8.300 nan 0.000 0.599 172 K N 0.237 120.533 120.400 -0.173 0.000 2.057 172 K HA -0.117 4.204 4.320 0.002 0.000 0.206 172 K C 2.067 178.535 176.600 -0.220 0.000 1.050 172 K CA 1.483 57.623 56.287 -0.246 0.000 0.935 172 K CB -0.478 31.962 32.500 -0.101 0.000 0.715 172 K HN 0.218 nan 8.250 nan 0.000 0.439 173 V N 1.229 121.060 119.914 -0.138 0.000 2.759 173 V HA -0.158 3.964 4.120 0.002 0.000 0.256 173 V C 1.888 177.909 176.094 -0.121 0.000 1.080 173 V CA 1.198 63.433 62.300 -0.108 0.000 1.101 173 V CB -0.149 31.632 31.823 -0.071 0.000 0.698 173 V HN 0.339 nan 8.190 nan 0.000 0.477 174 L N 0.171 121.295 121.223 -0.165 0.000 2.095 174 L HA 0.040 4.382 4.340 0.002 0.000 0.204 174 L C 2.615 179.365 176.870 -0.200 0.000 1.080 174 L CA 2.083 56.847 54.840 -0.126 0.000 0.759 174 L CB -0.691 41.328 42.059 -0.068 0.000 0.914 174 L HN 0.263 nan 8.230 nan 0.000 0.439 175 R N -0.638 119.629 120.500 -0.389 0.000 2.096 175 R HA -0.164 4.178 4.340 0.002 0.000 0.235 175 R C 1.866 178.033 176.300 -0.221 0.000 1.127 175 R CA 1.607 57.478 56.100 -0.383 0.000 0.968 175 R CB -0.112 29.904 30.300 -0.473 0.000 0.861 175 R HN 0.442 nan 8.270 nan 0.000 0.440 176 N N 0.018 118.614 118.700 -0.173 0.000 2.106 176 N HA -0.123 4.618 4.740 0.002 0.000 0.188 176 N C 1.823 177.285 175.510 -0.080 0.000 1.029 176 N CA 1.247 54.230 53.050 -0.111 0.000 0.848 176 N CB -0.559 37.873 38.487 -0.092 0.000 1.007 176 N HN -0.003 nan 8.380 nan 0.000 0.423 177 V N 1.282 121.156 119.914 -0.066 0.000 2.233 177 V HA -0.260 3.861 4.120 0.002 0.000 0.247 177 V C 2.219 178.285 176.094 -0.046 0.000 1.050 177 V CA 2.120 64.411 62.300 -0.015 0.000 1.010 177 V CB -1.071 30.778 31.823 0.044 0.000 0.637 177 V HN 0.374 nan 8.190 nan 0.000 0.444 178 T N -0.193 114.276 114.554 -0.142 0.000 2.674 178 T HA -0.172 4.179 4.350 0.002 0.000 0.265 178 T C 1.943 176.442 174.700 -0.335 0.000 1.039 178 T CA 1.711 63.586 62.100 -0.375 0.000 1.150 178 T CB -0.341 68.166 68.868 -0.602 0.000 0.864 178 T HN 0.238 nan 8.240 nan 0.000 0.427 179 V N 2.151 121.944 119.914 -0.203 0.000 2.255 179 V HA -0.189 3.933 4.120 0.002 0.000 0.247 179 V C 2.866 178.981 176.094 0.035 0.000 1.051 179 V CA 2.094 64.363 62.300 -0.051 0.000 1.018 179 V CB -0.964 30.867 31.823 0.014 0.000 0.641 179 V HN 0.554 nan 8.190 nan 0.000 0.445 180 V N -2.008 117.916 119.914 0.016 0.000 2.427 180 V HA -0.156 3.966 4.120 0.002 0.000 0.248 180 V C 2.264 178.416 176.094 0.095 0.000 1.051 180 V CA 1.578 63.907 62.300 0.048 0.000 1.048 180 V CB -0.641 31.194 31.823 0.019 0.000 0.666 180 V HN 0.364 nan 8.190 nan 0.000 0.456 181 L N -0.956 120.330 121.223 0.105 0.000 1.970 181 L HA -0.105 4.237 4.340 0.002 0.000 0.212 181 L C 2.574 179.707 176.870 0.439 0.000 1.071 181 L CA 2.622 57.590 54.840 0.213 0.000 0.751 181 L CB -1.251 40.932 42.059 0.208 0.000 0.889 181 L HN 0.525 nan 8.230 nan 0.000 0.432 182 W N -0.496 120.894 121.300 0.151 0.000 2.436 182 W HA -0.036 4.625 4.660 0.002 0.000 0.284 182 W C 2.988 179.614 176.519 0.178 0.000 1.225 182 W CA 0.969 58.426 57.345 0.186 0.000 1.271 182 W CB -1.374 28.098 29.460 0.020 0.000 1.114 182 W HN 0.190 nan 8.180 nan 0.000 0.559 183 S N 0.278 116.183 115.700 0.340 0.000 2.440 183 S HA -0.140 4.332 4.470 0.002 0.000 0.238 183 S C 1.968 176.700 174.600 0.220 0.000 1.010 183 S CA 1.512 59.855 58.200 0.239 0.000 0.972 183 S CB -0.244 63.061 63.200 0.174 0.000 0.774 183 S HN 0.090 nan 8.310 nan 0.000 0.501 184 A N 0.508 123.452 122.820 0.205 0.000 1.841 184 A HA 0.061 4.383 4.320 0.002 0.000 0.214 184 A C 1.780 179.442 177.584 0.130 0.000 1.195 184 A CA 1.482 53.578 52.037 0.100 0.000 0.611 184 A CB -1.362 17.615 19.000 -0.038 0.000 0.835 184 A HN 0.616 nan 8.150 nan 0.000 0.443 185 Y N 0.861 121.255 120.300 0.156 0.000 2.029 185 Y HA -0.252 4.300 4.550 0.002 0.000 0.269 185 Y C 0.141 176.254 175.900 0.355 0.000 1.201 185 Y CA 2.623 60.858 58.100 0.225 0.000 1.115 185 Y CB -1.880 36.527 38.460 -0.088 0.000 0.945 185 Y HN 0.333 nan 8.280 nan 0.000 0.497 186 P HA -0.174 nan 4.420 nan 0.000 0.215 186 P C 1.650 179.416 177.300 0.778 0.000 1.157 186 P CA 2.343 65.779 63.100 0.561 0.000 0.874 186 P CB -0.213 31.652 31.700 0.276 0.000 0.790 187 V N -0.340 119.865 119.914 0.485 0.000 2.759 187 V HA -0.115 4.007 4.120 0.002 0.000 0.256 187 V C 2.679 178.919 176.094 0.244 0.000 1.080 187 V CA 1.238 63.740 62.300 0.337 0.000 1.101 187 V CB -1.059 30.887 31.823 0.205 0.000 0.698 187 V HN -0.053 nan 8.190 nan 0.000 0.477 188 V N -1.783 118.287 119.914 0.260 0.000 3.129 188 V HA -0.084 4.037 4.120 0.002 0.000 0.259 188 V C 1.850 178.045 176.094 0.168 0.000 1.116 188 V CA 1.103 63.451 62.300 0.080 0.000 1.127 188 V CB -0.461 31.297 31.823 -0.108 0.000 0.742 188 V HN 0.655 nan 8.190 nan 0.000 0.474 189 W N 0.617 122.067 121.300 0.249 0.000 2.501 189 W HA 0.091 4.752 4.660 0.002 0.000 0.309 189 W C 1.919 178.514 176.519 0.126 0.000 1.165 189 W CA 1.099 58.634 57.345 0.316 0.000 1.381 189 W CB -0.074 29.770 29.460 0.640 0.000 1.142 189 W HN 0.228 nan 8.180 nan 0.000 0.509 190 L N 1.234 122.591 121.223 0.224 0.000 2.747 190 L HA 0.225 4.566 4.340 0.002 0.000 0.248 190 L C 0.666 177.553 176.870 0.029 0.000 1.191 190 L CA 0.580 55.455 54.840 0.059 0.000 1.003 190 L CB -1.131 40.817 42.059 -0.186 0.000 1.235 190 L HN 0.288 nan 8.230 nan 0.000 0.426 191 I N -4.746 115.830 120.570 0.009 0.000 4.338 191 I HA 0.612 4.783 4.170 0.002 0.000 0.329 191 I C 0.909 177.002 176.117 -0.041 0.000 1.378 191 I CA 0.209 61.499 61.300 -0.017 0.000 1.170 191 I CB 0.678 38.666 38.000 -0.020 0.000 1.206 191 I HN 0.167 nan 8.210 nan 0.000 0.432 192 G N 1.592 110.351 108.800 -0.069 0.000 4.302 192 G HA2 -0.070 3.891 3.960 0.002 0.000 0.137 192 G HA3 -0.070 3.891 3.960 0.002 0.000 0.137 192 G C 1.032 175.857 174.900 -0.126 0.000 1.147 192 G CA 0.560 45.609 45.100 -0.084 0.000 1.041 192 G HN 0.270 nan 8.290 nan 0.000 0.344 193 S N 1.230 116.831 115.700 -0.165 0.000 2.414 193 S HA -0.181 4.291 4.470 0.002 0.000 0.238 193 S C 1.147 175.584 174.600 -0.273 0.000 1.055 193 S CA 2.251 60.347 58.200 -0.174 0.000 1.174 193 S CB -0.456 62.650 63.200 -0.157 0.000 1.087 193 S HN 0.572 nan 8.310 nan 0.000 0.428 194 E N 0.586 120.436 120.200 -0.583 0.000 3.191 194 E HA 0.410 4.762 4.350 0.002 0.000 0.192 194 E C 0.575 176.709 176.600 -0.777 0.000 0.972 194 E CA 0.208 56.126 56.400 -0.803 0.000 1.266 194 E CB 1.028 29.910 29.700 -1.362 0.000 1.076 194 E HN 0.554 nan 8.360 nan 0.000 0.462 195 G N 0.930 109.505 108.800 -0.374 0.000 2.581 195 G HA2 0.458 4.420 3.960 0.002 0.000 0.194 195 G HA3 0.458 4.420 3.960 0.002 0.000 0.194 195 G C 0.851 175.792 174.900 0.069 0.000 1.814 195 G CA 0.479 45.502 45.100 -0.129 0.000 0.745 195 G HN 0.202 nan 8.290 nan 0.000 0.802 196 A N -0.462 122.428 122.820 0.117 0.000 2.773 196 A HA 0.522 4.843 4.320 0.002 0.000 0.185 196 A C 1.481 179.082 177.584 0.029 0.000 1.559 196 A CA 2.022 54.121 52.037 0.102 0.000 0.663 196 A CB -0.732 18.295 19.000 0.046 0.000 1.098 196 A HN 2.022 nan 8.150 nan 0.000 0.495 197 G N -1.982 106.818 108.800 -0.001 0.000 4.154 197 G HA2 0.241 4.203 3.960 0.002 0.000 0.228 197 G HA3 0.241 4.203 3.960 0.002 0.000 0.228 197 G C 0.271 175.161 174.900 -0.017 0.000 2.157 197 G CA 0.220 45.311 45.100 -0.015 0.000 1.088 197 G HN 0.282 nan 8.290 nan 0.000 0.506 198 I N -0.536 120.020 120.570 -0.024 0.000 2.522 198 I HA 0.136 4.307 4.170 0.002 0.000 0.240 198 I C 0.886 176.985 176.117 -0.031 0.000 1.078 198 I CA 0.490 61.776 61.300 -0.025 0.000 1.422 198 I CB 0.078 38.063 38.000 -0.026 0.000 1.188 198 I HN -0.005 nan 8.210 nan 0.000 0.442 199 V N 3.644 123.532 119.914 -0.043 0.000 2.288 199 V HA 0.191 4.312 4.120 0.002 0.000 0.266 199 V C -1.699 174.363 176.094 -0.053 0.000 1.048 199 V CA -1.379 60.891 62.300 -0.050 0.000 0.842 199 V CB 0.458 32.240 31.823 -0.068 0.000 1.064 199 V HN 0.046 nan 8.190 nan 0.000 0.472 200 P HA -0.153 nan 4.420 nan 0.000 0.226 200 P C 1.119 178.404 177.300 -0.025 0.000 1.275 200 P CA 0.329 63.413 63.100 -0.027 0.000 0.772 200 P CB 0.380 32.071 31.700 -0.015 0.000 0.766 201 L N -1.248 119.975 121.223 -0.001 0.000 2.286 201 L HA 0.131 4.473 4.340 0.002 0.000 0.203 201 L C 2.025 178.908 176.870 0.022 0.000 1.068 201 L CA 1.445 56.298 54.840 0.021 0.000 0.811 201 L CB -1.679 40.415 42.059 0.060 0.000 0.989 201 L HN 0.137 nan 8.230 nan 0.000 0.467 202 N N -0.019 118.696 118.700 0.025 0.000 2.023 202 N HA -0.266 4.475 4.740 0.002 0.000 0.200 202 N C 1.786 177.360 175.510 0.108 0.000 1.048 202 N CA 2.237 55.330 53.050 0.071 0.000 0.872 202 N CB -0.035 38.482 38.487 0.051 0.000 1.070 202 N HN 0.262 nan 8.380 nan 0.000 0.441 203 I N 1.667 122.257 120.570 0.033 0.000 2.226 203 I HA -0.172 3.999 4.170 0.002 0.000 0.245 203 I C 2.256 178.299 176.117 -0.123 0.000 1.100 203 I CA 1.211 62.486 61.300 -0.041 0.000 1.374 203 I CB -1.390 36.575 38.000 -0.058 0.000 1.057 203 I HN 0.300 nan 8.210 nan 0.000 0.413 204 E N 0.480 120.612 120.200 -0.114 0.000 2.171 204 E HA -0.197 4.155 4.350 0.002 0.000 0.197 204 E C 2.109 178.630 176.600 -0.130 0.000 0.997 204 E CA 1.601 57.883 56.400 -0.198 0.000 0.810 204 E CB -0.344 29.253 29.700 -0.172 0.000 0.738 204 E HN 0.464 nan 8.360 nan 0.000 0.467 205 T N 1.553 116.095 114.554 -0.020 0.000 2.867 205 T HA -0.109 4.242 4.350 0.002 0.000 0.268 205 T C 1.785 176.477 174.700 -0.014 0.000 1.057 205 T CA 0.758 62.893 62.100 0.058 0.000 1.136 205 T CB -0.125 68.810 68.868 0.112 0.000 0.874 205 T HN 0.054 nan 8.240 nan 0.000 0.466 206 L N 1.141 122.180 121.223 -0.305 0.000 2.007 206 L HA 0.118 4.459 4.340 0.002 0.000 0.205 206 L C 2.008 178.659 176.870 -0.366 0.000 1.073 206 L CA 1.523 55.920 54.840 -0.738 0.000 0.744 206 L CB -1.318 39.812 42.059 -1.547 0.000 0.898 206 L HN 0.055 nan 8.230 nan 0.000 0.435 207 L N -0.427 120.609 121.223 -0.311 0.000 2.011 207 L HA -0.299 4.042 4.340 0.002 0.000 0.225 207 L C 2.554 179.376 176.870 -0.080 0.000 1.084 207 L CA 2.040 56.745 54.840 -0.225 0.000 0.791 207 L CB -1.572 40.321 42.059 -0.278 0.000 0.898 207 L HN 0.229 nan 8.230 nan 0.000 0.440 208 F N -1.483 118.420 119.950 -0.077 0.000 2.126 208 F HA -0.235 4.294 4.527 0.003 0.000 0.299 208 F C 2.577 178.389 175.800 0.020 0.000 1.096 208 F CA 1.213 59.221 58.000 0.014 0.000 1.255 208 F CB -0.672 38.430 39.000 0.170 0.000 0.997 208 F HN 0.128 nan 8.300 nan 0.000 0.479 209 M N -0.596 119.096 119.600 0.153 0.000 2.175 209 M HA -0.146 4.336 4.480 0.002 0.000 0.264 209 M C 2.065 178.369 176.300 0.007 0.000 1.063 209 M CA 1.217 56.537 55.300 0.035 0.000 1.119 209 M CB -0.300 32.273 32.600 -0.044 0.000 1.377 209 M HN -0.019 nan 8.290 nan 0.000 0.415 210 V N 1.091 120.979 119.914 -0.042 0.000 2.287 210 V HA -0.319 3.803 4.120 0.002 0.000 0.248 210 V C 2.544 178.640 176.094 0.003 0.000 1.053 210 V CA 1.342 63.615 62.300 -0.046 0.000 1.027 210 V CB -0.949 30.814 31.823 -0.099 0.000 0.646 210 V HN 0.442 nan 8.190 nan 0.000 0.447 211 L N -0.026 121.191 121.223 -0.010 0.000 2.042 211 L HA -0.209 4.132 4.340 0.002 0.000 0.210 211 L C 2.248 179.188 176.870 0.117 0.000 1.076 211 L CA 2.278 57.106 54.840 -0.020 0.000 0.749 211 L CB -1.523 40.373 42.059 -0.271 0.000 0.893 211 L HN 0.421 nan 8.230 nan 0.000 0.432 212 D N -0.905 119.597 120.400 0.171 0.000 2.097 212 D HA -0.160 4.482 4.640 0.002 0.000 0.197 212 D C 2.271 178.704 176.300 0.223 0.000 0.984 212 D CA 1.077 55.233 54.000 0.260 0.000 0.826 212 D CB -0.128 40.885 40.800 0.355 0.000 0.973 212 D HN 0.083 nan 8.370 nan 0.000 0.460 213 V N -0.093 119.912 119.914 0.151 0.000 2.392 213 V HA -0.241 3.880 4.120 0.002 0.000 0.249 213 V C 2.159 178.353 176.094 0.166 0.000 1.059 213 V CA 2.404 64.795 62.300 0.153 0.000 1.051 213 V CB -0.266 31.617 31.823 0.099 0.000 0.658 213 V HN 0.188 nan 8.190 nan 0.000 0.455 214 S N -0.642 115.142 115.700 0.140 0.000 2.387 214 S HA -0.004 4.468 4.470 0.002 0.000 0.226 214 S C 2.094 176.804 174.600 0.184 0.000 1.026 214 S CA 1.326 59.609 58.200 0.138 0.000 0.972 214 S CB -0.394 62.863 63.200 0.096 0.000 0.814 214 S HN 0.864 nan 8.310 nan 0.000 0.477 215 A N 0.720 123.662 122.820 0.203 0.000 2.015 215 A HA -0.002 4.319 4.320 0.002 0.000 0.219 215 A C 2.010 179.727 177.584 0.222 0.000 1.163 215 A CA 1.342 53.515 52.037 0.227 0.000 0.646 215 A CB -0.165 18.998 19.000 0.273 0.000 0.806 215 A HN 0.619 nan 8.150 nan 0.000 0.448 216 K N -1.560 118.986 120.400 0.244 0.000 2.324 216 K HA 0.208 4.530 4.320 0.002 0.000 0.222 216 K C 1.731 178.510 176.600 0.298 0.000 1.107 216 K CA 0.668 57.108 56.287 0.255 0.000 0.873 216 K CB -0.325 32.317 32.500 0.237 0.000 1.270 216 K HN 0.081 nan 8.250 nan 0.000 0.456 217 V N 1.877 121.966 119.914 0.292 0.000 2.287 217 V HA -0.201 3.921 4.120 0.002 0.000 0.248 217 V C 2.367 178.647 176.094 0.310 0.000 1.053 217 V CA 2.402 64.913 62.300 0.351 0.000 1.027 217 V CB -1.113 30.914 31.823 0.340 0.000 0.646 217 V HN 0.616 nan 8.190 nan 0.000 0.447 218 G N -0.945 108.001 108.800 0.244 0.000 2.422 218 G HA2 -0.316 3.646 3.960 0.002 0.000 0.218 218 G HA3 -0.316 3.646 3.960 0.002 0.000 0.218 218 G C 1.555 176.567 174.900 0.186 0.000 1.146 218 G CA 1.024 46.237 45.100 0.188 0.000 0.769 218 G HN 0.510 nan 8.290 nan 0.000 0.547 219 F N 2.223 122.220 119.950 0.079 0.000 2.113 219 F HA 0.077 4.605 4.527 0.002 0.000 0.297 219 F C 2.544 178.357 175.800 0.022 0.000 1.103 219 F CA 1.757 59.784 58.000 0.044 0.000 1.248 219 F CB -0.433 38.597 39.000 0.050 0.000 0.999 219 F HN 0.095 nan 8.300 nan 0.000 0.475 220 G N 0.299 109.155 108.800 0.093 0.000 2.422 220 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 220 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 220 G C 1.394 176.261 174.900 -0.054 0.000 1.140 220 G CA 0.683 45.670 45.100 -0.188 0.000 0.775 220 G HN 0.363 nan 8.290 nan 0.000 0.545 221 L N 0.628 121.973 121.223 0.203 0.000 2.622 221 L HA 0.273 4.614 4.340 0.002 0.000 0.233 221 L C 2.129 179.043 176.870 0.073 0.000 1.156 221 L CA 0.617 55.614 54.840 0.262 0.000 0.866 221 L CB -0.094 42.093 42.059 0.212 0.000 0.980 221 L HN 0.264 nan 8.230 nan 0.000 0.448 222 I N -2.535 118.002 120.570 -0.054 0.000 2.899 222 I HA -0.042 4.130 4.170 0.002 0.000 0.257 222 I C 0.505 176.533 176.117 -0.150 0.000 1.115 222 I CA -0.179 61.047 61.300 -0.123 0.000 1.451 222 I CB 0.090 37.946 38.000 -0.239 0.000 1.251 222 I HN -0.104 nan 8.210 nan 0.000 0.456 223 L N 2.485 123.553 121.223 -0.259 0.000 2.416 223 L HA 0.105 4.447 4.340 0.002 0.000 0.243 223 L C 0.158 176.973 176.870 -0.091 0.000 1.373 223 L CA 0.779 55.474 54.840 -0.242 0.000 1.227 223 L CB -0.214 41.629 42.059 -0.360 0.000 1.428 223 L HN 0.273 nan 8.230 nan 0.000 0.425 224 L N -0.483 120.744 121.223 0.007 0.000 3.094 224 L HA 0.248 4.589 4.340 0.002 0.000 0.338 224 L C 0.930 177.865 176.870 0.110 0.000 1.018 224 L CA 0.100 55.042 54.840 0.169 0.000 1.520 224 L CB -0.340 41.909 42.059 0.317 0.000 2.533 224 L HN 0.314 nan 8.230 nan 0.000 0.576 225 R N 0.000 120.526 120.500 0.044 0.000 2.786 225 R HA 0.000 4.341 4.340 0.002 0.000 0.208 225 R CA 0.000 56.111 56.100 0.019 0.000 0.921 225 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535