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 2fkg_1_A DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGE MKVLVSKEKN KDGKYDLIAT VDKLELKGTS DKNNGSGVLE DATA SEQUENCE GVKADKSKVK LTISDDLGQT TLEVFKEDGK TLVSKKVTSK DKSSTEEKFN DATA SEQUENCE EKGELSEKKI TRADKSSTEE KFNEKGELSE KKITRADKSS TEEKFNEKGE DATA SEQUENCE LSEKKITRAD KSSTEEKFNE KGEVSEKIIT RADGTRLEYT GIKSDGSGKA DATA SEQUENCE KEVLKGYVLE GTLTAEKTTL VVKEGTVTLS KNISKSGEVS VELNDTDSSA DATA SEQUENCE ATKKTAAWNS GTSTLTITVN SKKTKDLVFT KENTITVQQY DSNGTKLEGS DATA SEQUENCE AVEITKLDEI KNALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.530 175.510 0.033 0.000 1.280 28 N CA 0.000 53.064 53.050 0.024 0.000 0.885 28 N CB 0.000 38.498 38.487 0.018 0.000 1.341 29 S N -0.269 115.449 115.700 0.030 0.000 2.697 29 S HA 0.723 5.190 4.470 -0.005 0.000 0.289 29 S C -1.854 172.761 174.600 0.025 0.000 1.149 29 S CA -0.548 57.672 58.200 0.033 0.000 0.850 29 S CB 2.766 65.983 63.200 0.028 0.000 1.151 29 S HN 0.238 nan 8.310 nan 0.000 0.491 30 V N 1.244 121.170 119.914 0.021 0.000 2.638 30 V HA 0.723 4.840 4.120 -0.005 0.000 0.306 30 V C -0.471 175.627 176.094 0.007 0.000 1.052 30 V CA -0.316 61.990 62.300 0.010 0.000 0.885 30 V CB 1.983 33.808 31.823 0.003 0.000 0.999 30 V HN 0.835 nan 8.190 nan 0.000 0.424 31 S N 4.376 120.078 115.700 0.005 0.000 2.554 31 S HA 0.797 5.264 4.470 -0.005 0.000 0.278 31 S C -0.869 173.731 174.600 -0.000 0.000 1.242 31 S CA -0.408 57.795 58.200 0.004 0.000 1.051 31 S CB 1.228 64.431 63.200 0.005 0.000 0.986 31 S HN 0.759 nan 8.310 nan 0.000 0.502 32 V N 4.911 124.825 119.914 -0.000 0.000 2.569 32 V HA 0.304 4.421 4.120 -0.005 0.000 0.301 32 V C -1.234 174.860 176.094 -0.001 0.000 1.044 32 V CA -1.155 61.142 62.300 -0.004 0.000 0.874 32 V CB 2.074 33.892 31.823 -0.009 0.000 1.002 32 V HN 0.947 nan 8.190 nan 0.000 0.424 33 D N 5.220 125.619 120.400 -0.001 0.000 2.390 33 D HA 0.460 5.098 4.640 -0.005 0.000 0.249 33 D C -0.347 175.953 176.300 0.001 0.000 1.144 33 D CA -0.022 53.979 54.000 0.001 0.000 0.880 33 D CB 1.130 41.930 40.800 0.000 0.000 1.182 33 D HN 0.315 nan 8.370 nan 0.000 0.451 34 L N 2.337 123.562 121.223 0.003 0.000 2.323 34 L HA 0.309 4.646 4.340 -0.005 0.000 0.265 34 L C -1.456 175.417 176.870 0.005 0.000 1.012 34 L CA -2.326 52.516 54.840 0.004 0.000 0.820 34 L CB 2.031 44.094 42.059 0.006 0.000 1.334 34 L HN 0.081 nan 8.230 nan 0.000 0.427 35 P HA -0.199 nan 4.420 nan 0.000 0.219 35 P C 0.868 178.172 177.300 0.006 0.000 1.161 35 P CA 1.322 64.425 63.100 0.006 0.000 0.909 35 P CB 0.087 31.791 31.700 0.007 0.000 0.793 36 G N -0.511 108.294 108.800 0.007 0.000 3.581 36 G HA2 0.021 3.978 3.960 -0.005 0.000 0.255 36 G HA3 0.021 3.978 3.960 -0.005 0.000 0.255 36 G C 0.049 174.953 174.900 0.007 0.000 1.121 36 G CA -0.197 44.908 45.100 0.007 0.000 1.739 36 G HN 0.246 nan 8.290 nan 0.000 0.646 37 E N -1.246 118.957 120.200 0.006 0.000 3.049 37 E HA -0.290 4.057 4.350 -0.005 0.000 0.272 37 E C 1.026 177.630 176.600 0.006 0.000 1.051 37 E CA 1.025 57.428 56.400 0.005 0.000 0.813 37 E CB -1.111 28.592 29.700 0.005 0.000 1.409 37 E HN 0.835 nan 8.360 nan 0.000 0.454 38 M N -0.225 119.380 119.600 0.007 0.000 2.613 38 M HA 0.539 5.016 4.480 -0.005 0.000 0.301 38 M C -0.107 176.197 176.300 0.007 0.000 1.205 38 M CA -0.657 54.647 55.300 0.008 0.000 0.950 38 M CB 1.748 34.354 32.600 0.010 0.000 1.585 38 M HN -0.102 nan 8.290 nan 0.000 0.490 39 K N 0.460 120.865 120.400 0.008 0.000 2.435 39 K HA 0.795 5.112 4.320 -0.005 0.000 0.251 39 K C -1.858 174.748 176.600 0.009 0.000 0.954 39 K CA -0.979 55.312 56.287 0.007 0.000 0.820 39 K CB 2.662 35.166 32.500 0.006 0.000 1.292 39 K HN 0.630 nan 8.250 nan 0.000 0.436 40 V N 2.447 122.366 119.914 0.008 0.000 2.769 40 V HA 0.468 4.585 4.120 -0.005 0.000 0.312 40 V C -1.545 174.555 176.094 0.011 0.000 1.061 40 V CA -1.065 61.242 62.300 0.011 0.000 0.931 40 V CB 1.756 33.586 31.823 0.011 0.000 1.010 40 V HN 0.666 nan 8.190 nan 0.000 0.433 41 L N 5.851 127.083 121.223 0.015 0.000 2.325 41 L HA 0.707 5.044 4.340 -0.005 0.000 0.278 41 L C -0.336 176.549 176.870 0.025 0.000 1.023 41 L CA -0.212 54.639 54.840 0.018 0.000 0.811 41 L CB 1.837 43.908 42.059 0.019 0.000 1.249 41 L HN 0.485 nan 8.230 nan 0.000 0.431 42 V N 0.919 120.849 119.914 0.027 0.000 2.588 42 V HA 0.528 4.645 4.120 -0.005 0.000 0.304 42 V C -0.003 176.132 176.094 0.068 0.000 1.042 42 V CA -0.986 61.340 62.300 0.043 0.000 0.877 42 V CB 1.914 33.741 31.823 0.006 0.000 0.996 42 V HN 0.856 nan 8.190 nan 0.000 0.425 43 S N 3.491 119.261 115.700 0.117 0.000 2.562 43 S HA 0.245 4.712 4.470 -0.005 0.000 0.281 43 S C 0.679 175.400 174.600 0.202 0.000 1.333 43 S CA -0.421 57.858 58.200 0.132 0.000 1.052 43 S CB 0.774 64.040 63.200 0.110 0.000 0.884 43 S HN 0.762 nan 8.310 nan 0.000 0.506 44 K N 1.231 121.714 120.400 0.137 0.000 2.243 44 K HA 0.017 4.334 4.320 -0.005 0.000 0.201 44 K C 0.784 177.503 176.600 0.198 0.000 1.051 44 K CA 0.784 57.158 56.287 0.145 0.000 0.970 44 K CB -0.090 32.456 32.500 0.077 0.000 0.755 44 K HN 0.908 nan 8.250 nan 0.000 0.465 45 E N 1.576 121.848 120.200 0.120 0.000 2.212 45 E HA 0.255 4.602 4.350 -0.005 0.000 0.270 45 E C -1.009 175.507 176.600 -0.140 0.000 0.956 45 E CA -0.942 55.474 56.400 0.025 0.000 0.825 45 E CB 1.304 31.002 29.700 -0.003 0.000 1.167 45 E HN -0.162 nan 8.360 nan 0.000 0.400 46 K N 1.528 121.739 120.400 -0.314 0.000 2.219 46 K HA 0.099 4.416 4.320 -0.005 0.000 0.258 46 K C 0.356 176.806 176.600 -0.249 0.000 1.008 46 K CA -0.096 55.881 56.287 -0.518 0.000 0.928 46 K CB 0.530 32.755 32.500 -0.458 0.000 0.983 46 K HN 0.666 nan 8.250 nan 0.000 0.484 47 N N 0.092 118.661 118.700 -0.217 0.000 2.566 47 N HA 0.056 4.793 4.740 -0.005 0.000 0.299 47 N C 0.809 176.265 175.510 -0.090 0.000 1.277 47 N CA -0.727 52.254 53.050 -0.115 0.000 0.965 47 N CB 0.657 39.095 38.487 -0.081 0.000 1.142 47 N HN 0.458 nan 8.380 nan 0.000 0.596 48 K N -0.460 119.904 120.400 -0.059 0.000 2.144 48 K HA -0.206 4.111 4.320 -0.005 0.000 0.209 48 K C 0.152 176.725 176.600 -0.046 0.000 1.047 48 K CA 2.085 58.345 56.287 -0.045 0.000 0.927 48 K CB -0.153 32.329 32.500 -0.031 0.000 0.716 48 K HN 0.502 nan 8.250 nan 0.000 0.454 49 D N -1.137 119.232 120.400 -0.051 0.000 2.388 49 D HA 0.142 4.779 4.640 -0.005 0.000 0.221 49 D C 0.687 176.954 176.300 -0.056 0.000 1.133 49 D CA 0.699 54.673 54.000 -0.043 0.000 0.831 49 D CB 0.774 41.556 40.800 -0.031 0.000 0.962 49 D HN 0.523 nan 8.370 nan 0.000 0.502 50 G N 1.188 109.937 108.800 -0.084 0.000 2.184 50 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.264 50 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.264 50 G C 0.524 175.326 174.900 -0.163 0.000 0.975 50 G CA 0.320 45.355 45.100 -0.108 0.000 0.642 50 G HN 0.320 nan 8.290 nan 0.000 0.536 51 K N -0.968 119.336 120.400 -0.159 0.000 2.168 51 K HA 0.669 4.986 4.320 -0.005 0.000 0.239 51 K C -0.654 175.787 176.600 -0.264 0.000 0.999 51 K CA -0.900 55.308 56.287 -0.131 0.000 0.900 51 K CB 0.872 33.358 32.500 -0.023 0.000 1.111 51 K HN 0.106 nan 8.250 nan 0.000 0.452 52 Y N 0.775 121.077 120.300 0.002 0.000 2.328 52 Y HA 0.146 4.700 4.550 0.006 0.000 0.337 52 Y C 0.063 175.965 175.900 0.003 0.000 1.008 52 Y CA -0.578 57.523 58.100 0.003 0.000 1.129 52 Y CB 0.985 39.447 38.460 0.003 0.000 1.185 52 Y HN 0.423 nan 8.280 nan 0.000 0.476 53 D N 3.741 124.206 120.400 0.108 0.000 2.345 53 D HA 0.358 4.995 4.640 -0.005 0.000 0.247 53 D C -0.626 175.722 176.300 0.080 0.000 1.108 53 D CA 0.198 54.239 54.000 0.069 0.000 0.894 53 D CB 1.025 41.848 40.800 0.037 0.000 1.203 53 D HN 0.426 nan 8.370 nan 0.000 0.430 54 L N 2.434 123.691 121.223 0.057 0.000 2.386 54 L HA 0.567 4.904 4.340 -0.005 0.000 0.271 54 L C -0.703 176.187 176.870 0.034 0.000 0.993 54 L CA -1.064 53.804 54.840 0.046 0.000 0.819 54 L CB 2.112 44.197 42.059 0.043 0.000 1.294 54 L HN 0.187 nan 8.230 nan 0.000 0.414 55 I N 2.520 123.107 120.570 0.029 0.000 2.607 55 I HA 0.846 5.013 4.170 -0.005 0.000 0.290 55 I C -1.240 174.890 176.117 0.021 0.000 1.129 55 I CA -0.416 60.899 61.300 0.024 0.000 1.042 55 I CB 1.934 39.947 38.000 0.022 0.000 1.242 55 I HN 0.666 nan 8.210 nan 0.000 0.421 56 A N 3.984 126.816 122.820 0.020 0.000 2.520 56 A HA 0.775 5.092 4.320 -0.005 0.000 0.298 56 A C -0.672 176.922 177.584 0.017 0.000 1.051 56 A CA -0.178 51.869 52.037 0.018 0.000 0.690 56 A CB 1.297 20.308 19.000 0.018 0.000 1.281 56 A HN 0.842 nan 8.150 nan 0.000 0.402 57 T N -0.742 113.821 114.554 0.015 0.000 2.837 57 T HA 0.677 5.024 4.350 -0.005 0.000 0.285 57 T C -0.610 174.099 174.700 0.014 0.000 0.984 57 T CA -0.544 61.565 62.100 0.015 0.000 1.049 57 T CB 1.001 69.877 68.868 0.013 0.000 0.947 57 T HN 1.050 nan 8.240 nan 0.000 0.472 58 V N 3.135 123.058 119.914 0.015 0.000 2.567 58 V HA 0.272 4.390 4.120 -0.005 0.000 0.298 58 V C -0.885 175.218 176.094 0.014 0.000 1.047 58 V CA -1.081 61.228 62.300 0.015 0.000 0.880 58 V CB 1.326 33.159 31.823 0.017 0.000 1.009 58 V HN 1.154 nan 8.190 nan 0.000 0.429 59 D N 6.291 126.699 120.400 0.012 0.000 2.971 59 D HA -0.209 4.428 4.640 -0.005 0.000 0.212 59 D C 0.916 177.223 176.300 0.012 0.000 1.243 59 D CA 0.831 54.838 54.000 0.012 0.000 0.781 59 D CB -0.413 40.393 40.800 0.011 0.000 0.894 59 D HN 0.753 nan 8.370 nan 0.000 0.392 60 K N -2.895 117.512 120.400 0.012 0.000 3.595 60 K HA -0.284 4.033 4.320 -0.005 0.000 0.284 60 K C 0.423 177.031 176.600 0.013 0.000 1.150 60 K CA 0.980 57.274 56.287 0.012 0.000 1.056 60 K CB -1.206 31.300 32.500 0.011 0.000 1.354 60 K HN 0.467 nan 8.250 nan 0.000 0.448 61 L N 2.898 124.131 121.223 0.015 0.000 2.265 61 L HA 0.247 4.584 4.340 -0.005 0.000 0.288 61 L C 0.125 177.005 176.870 0.018 0.000 1.058 61 L CA 0.033 54.883 54.840 0.018 0.000 0.809 61 L CB 0.968 43.039 42.059 0.021 0.000 1.179 61 L HN 0.082 nan 8.230 nan 0.000 0.429 62 E N 4.874 125.084 120.200 0.017 0.000 2.070 62 E HA 0.288 4.635 4.350 -0.005 0.000 0.282 62 E C -1.053 175.559 176.600 0.020 0.000 1.104 62 E CA -0.160 56.251 56.400 0.018 0.000 0.876 62 E CB 0.398 30.107 29.700 0.015 0.000 1.055 62 E HN 0.567 nan 8.360 nan 0.000 0.401 63 L N 4.155 125.392 121.223 0.022 0.000 2.334 63 L HA 0.475 4.812 4.340 -0.005 0.000 0.277 63 L C 0.229 177.113 176.870 0.024 0.000 1.075 63 L CA -0.491 54.364 54.840 0.026 0.000 0.804 63 L CB 1.012 43.089 42.059 0.029 0.000 1.174 63 L HN 0.334 nan 8.230 nan 0.000 0.438 64 K N 1.031 121.445 120.400 0.024 0.000 2.435 64 K HA 0.849 5.166 4.320 -0.005 0.000 0.251 64 K C -0.495 176.119 176.600 0.023 0.000 0.954 64 K CA -0.744 55.556 56.287 0.022 0.000 0.820 64 K CB 2.648 35.159 32.500 0.018 0.000 1.292 64 K HN 0.802 nan 8.250 nan 0.000 0.436 65 G N -0.049 108.766 108.800 0.026 0.000 2.550 65 G HA2 0.509 4.466 3.960 -0.005 0.000 0.293 65 G HA3 0.509 4.466 3.960 -0.005 0.000 0.293 65 G C -1.403 173.517 174.900 0.034 0.000 1.402 65 G CA -0.540 44.576 45.100 0.027 0.000 0.784 65 G HN 0.537 nan 8.290 nan 0.000 0.482 66 T N -2.625 111.951 114.554 0.036 0.000 2.903 66 T HA 0.800 5.147 4.350 -0.005 0.000 0.299 66 T C -0.731 174.006 174.700 0.062 0.000 1.093 66 T CA -0.533 61.597 62.100 0.051 0.000 1.002 66 T CB 1.941 70.829 68.868 0.033 0.000 1.127 66 T HN 1.325 nan 8.240 nan 0.000 0.488 67 S N -0.225 115.535 115.700 0.100 0.000 2.549 67 S HA 0.426 4.893 4.470 -0.005 0.000 0.280 67 S C -0.143 174.558 174.600 0.169 0.000 1.109 67 S CA -0.634 57.627 58.200 0.101 0.000 0.905 67 S CB 1.494 64.740 63.200 0.076 0.000 1.081 67 S HN 0.777 nan 8.310 nan 0.000 0.477 68 D N 1.852 122.327 120.400 0.126 0.000 2.350 68 D HA 0.066 4.704 4.640 -0.005 0.000 0.216 68 D C 0.161 176.576 176.300 0.191 0.000 0.968 68 D CA 1.162 55.257 54.000 0.158 0.000 0.894 68 D CB 0.177 41.028 40.800 0.086 0.000 0.909 68 D HN 0.328 nan 8.370 nan 0.000 0.520 69 K N -0.078 120.377 120.400 0.093 0.000 2.185 69 K HA 0.344 4.661 4.320 -0.005 0.000 0.240 69 K C 0.336 176.770 176.600 -0.276 0.000 0.983 69 K CA -0.536 55.712 56.287 -0.066 0.000 0.873 69 K CB 1.262 33.730 32.500 -0.053 0.000 1.118 69 K HN 0.021 nan 8.250 nan 0.000 0.441 70 N N -0.016 118.386 118.700 -0.496 0.000 2.200 70 N HA -0.057 4.680 4.740 -0.005 0.000 0.224 70 N C 0.212 175.565 175.510 -0.262 0.000 1.179 70 N CA -0.230 52.470 53.050 -0.585 0.000 0.877 70 N CB 0.193 38.063 38.487 -1.029 0.000 1.072 70 N HN 0.468 nan 8.380 nan 0.000 0.519 71 N N 0.987 119.589 118.700 -0.164 0.000 2.461 71 N HA 0.043 4.780 4.740 -0.005 0.000 0.188 71 N C 1.119 176.592 175.510 -0.062 0.000 1.134 71 N CA 1.123 54.115 53.050 -0.095 0.000 0.878 71 N CB 0.098 38.543 38.487 -0.069 0.000 0.972 71 N HN 0.407 nan 8.380 nan 0.000 0.456 72 G N -0.251 108.514 108.800 -0.058 0.000 2.163 72 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.213 72 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.213 72 G C -0.093 174.800 174.900 -0.012 0.000 0.991 72 G CA 0.229 45.313 45.100 -0.026 0.000 0.653 72 G HN 0.801 nan 8.290 nan 0.000 0.518 73 S N -0.476 115.214 115.700 -0.016 0.000 2.687 73 S HA 1.001 5.468 4.470 -0.005 0.000 0.283 73 S C 0.549 175.152 174.600 0.006 0.000 1.170 73 S CA 0.440 58.638 58.200 -0.004 0.000 1.008 73 S CB 2.766 65.961 63.200 -0.008 0.000 1.026 73 S HN 2.321 nan 8.310 nan 0.000 0.541 74 G N -0.668 108.140 108.800 0.013 0.000 2.334 74 G HA2 0.327 4.284 3.960 -0.005 0.000 0.315 74 G HA3 0.327 4.284 3.960 -0.005 0.000 0.315 74 G C -0.940 173.975 174.900 0.025 0.000 1.284 74 G CA -0.326 44.786 45.100 0.021 0.000 0.985 74 G HN 1.982 nan 8.290 nan 0.000 0.504 75 V N -0.847 119.083 119.914 0.028 0.000 2.581 75 V HA 0.935 5.052 4.120 -0.005 0.000 0.303 75 V C -0.670 175.443 176.094 0.031 0.000 1.041 75 V CA -0.862 61.456 62.300 0.031 0.000 0.907 75 V CB 1.246 33.089 31.823 0.033 0.000 0.994 75 V HN 1.014 nan 8.190 nan 0.000 0.442 76 L N 5.078 126.322 121.223 0.035 0.000 2.381 76 L HA 0.726 5.063 4.340 -0.005 0.000 0.268 76 L C -0.097 176.797 176.870 0.039 0.000 0.997 76 L CA -0.144 54.716 54.840 0.033 0.000 0.818 76 L CB 2.105 44.183 42.059 0.031 0.000 1.310 76 L HN 0.771 nan 8.230 nan 0.000 0.416 77 E N 0.344 120.565 120.200 0.035 0.000 2.369 77 E HA 0.857 5.204 4.350 -0.005 0.000 0.270 77 E C -0.765 175.856 176.600 0.035 0.000 0.909 77 E CA -0.992 55.432 56.400 0.040 0.000 0.775 77 E CB 2.762 32.480 29.700 0.030 0.000 1.270 77 E HN 0.727 nan 8.360 nan 0.000 0.445 78 G N -0.232 108.593 108.800 0.042 0.000 2.649 78 G HA2 0.539 4.496 3.960 -0.005 0.000 0.290 78 G HA3 0.539 4.496 3.960 -0.005 0.000 0.290 78 G C -1.605 173.319 174.900 0.041 0.000 1.426 78 G CA -0.468 44.653 45.100 0.036 0.000 0.794 78 G HN 0.273 nan 8.290 nan 0.000 0.483 79 V N 1.112 121.045 119.914 0.033 0.000 2.525 79 V HA 0.394 4.511 4.120 -0.005 0.000 0.299 79 V C 0.089 176.201 176.094 0.030 0.000 1.034 79 V CA -1.071 61.249 62.300 0.034 0.000 0.863 79 V CB 1.497 33.335 31.823 0.025 0.000 0.999 79 V HN 0.774 nan 8.190 nan 0.000 0.423 80 K N 2.520 122.940 120.400 0.033 0.000 2.156 80 K HA 0.451 4.768 4.320 -0.005 0.000 0.242 80 K C 1.478 178.091 176.600 0.023 0.000 1.033 80 K CA 0.162 56.466 56.287 0.027 0.000 0.878 80 K CB 0.586 33.103 32.500 0.028 0.000 1.057 80 K HN 0.702 nan 8.250 nan 0.000 0.505 81 A N 1.523 124.355 122.820 0.019 0.000 1.933 81 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 81 A C 1.495 179.089 177.584 0.017 0.000 1.175 81 A CA 2.069 54.116 52.037 0.016 0.000 0.628 81 A CB -0.600 18.409 19.000 0.014 0.000 0.814 81 A HN 0.879 nan 8.150 nan 0.000 0.444 82 D N -2.178 118.234 120.400 0.019 0.000 2.336 82 D HA 0.048 4.685 4.640 -0.005 0.000 0.229 82 D C 0.622 176.937 176.300 0.024 0.000 1.061 82 D CA 0.590 54.602 54.000 0.021 0.000 0.875 82 D CB -0.130 40.683 40.800 0.021 0.000 0.904 82 D HN 0.443 nan 8.370 nan 0.000 0.525 83 K N -1.590 118.826 120.400 0.026 0.000 3.556 83 K HA -0.117 4.201 4.320 -0.005 0.000 0.272 83 K C -0.340 176.283 176.600 0.039 0.000 1.243 83 K CA 0.791 57.094 56.287 0.028 0.000 0.981 83 K CB -1.770 30.744 32.500 0.022 0.000 1.319 83 K HN 0.142 nan 8.250 nan 0.000 0.505 84 S N 1.798 117.525 115.700 0.047 0.000 2.568 84 S HA 0.102 4.569 4.470 -0.005 0.000 0.282 84 S C 0.036 174.684 174.600 0.079 0.000 1.338 84 S CA 0.004 58.244 58.200 0.067 0.000 1.045 84 S CB 0.733 63.968 63.200 0.059 0.000 0.873 84 S HN 0.088 nan 8.310 nan 0.000 0.516 85 K N 1.560 122.035 120.400 0.124 0.000 2.159 85 K HA 0.544 4.862 4.320 -0.005 0.000 0.266 85 K C -1.132 175.586 176.600 0.197 0.000 0.975 85 K CA -0.677 55.694 56.287 0.141 0.000 0.865 85 K CB 1.481 34.058 32.500 0.128 0.000 1.087 85 K HN 0.293 nan 8.250 nan 0.000 0.446 86 V N 2.793 122.792 119.914 0.141 0.000 2.495 86 V HA 0.372 4.489 4.120 -0.005 0.000 0.298 86 V C -0.382 175.794 176.094 0.136 0.000 1.031 86 V CA -0.849 61.525 62.300 0.123 0.000 0.871 86 V CB 1.552 33.416 31.823 0.068 0.000 0.988 86 V HN 0.690 nan 8.190 nan 0.000 0.432 87 K N 4.002 124.499 120.400 0.161 0.000 2.507 87 K HA 0.635 4.952 4.320 -0.005 0.000 0.252 87 K C -1.823 174.834 176.600 0.095 0.000 0.943 87 K CA -0.751 55.622 56.287 0.144 0.000 0.808 87 K CB 1.920 34.563 32.500 0.237 0.000 1.142 87 K HN 0.554 nan 8.250 nan 0.000 0.426 88 L N 3.563 124.825 121.223 0.065 0.000 2.296 88 L HA 0.473 4.811 4.340 -0.005 0.000 0.286 88 L C -1.120 175.776 176.870 0.044 0.000 1.023 88 L CA 0.298 55.165 54.840 0.046 0.000 0.812 88 L CB 1.756 43.836 42.059 0.035 0.000 1.223 88 L HN 0.592 nan 8.230 nan 0.000 0.421 89 T N 6.495 121.073 114.554 0.041 0.000 2.779 89 T HA 0.606 4.953 4.350 -0.005 0.000 0.280 89 T C -0.231 174.484 174.700 0.026 0.000 0.987 89 T CA -0.062 62.059 62.100 0.035 0.000 0.966 89 T CB 0.779 69.671 68.868 0.039 0.000 0.933 89 T HN 0.404 nan 8.240 nan 0.000 0.442 90 I N 3.185 123.768 120.570 0.021 0.000 2.355 90 I HA 0.281 4.449 4.170 -0.005 0.000 0.288 90 I C 0.866 176.990 176.117 0.012 0.000 0.999 90 I CA -0.638 60.671 61.300 0.015 0.000 1.163 90 I CB 1.599 39.606 38.000 0.012 0.000 1.316 90 I HN 0.689 nan 8.210 nan 0.000 0.454 91 S N 2.972 118.678 115.700 0.010 0.000 2.566 91 S HA 0.030 4.497 4.470 -0.005 0.000 0.280 91 S C 0.744 175.345 174.600 0.003 0.000 1.343 91 S CA -0.432 57.773 58.200 0.008 0.000 1.036 91 S CB 0.769 63.974 63.200 0.008 0.000 0.866 91 S HN 0.584 nan 8.310 nan 0.000 0.526 92 D N 1.068 121.470 120.400 0.002 0.000 2.221 92 D HA -0.109 4.528 4.640 -0.005 0.000 0.204 92 D C 1.372 177.668 176.300 -0.007 0.000 0.982 92 D CA 1.667 55.666 54.000 -0.003 0.000 0.857 92 D CB -0.231 40.568 40.800 -0.002 0.000 0.934 92 D HN 0.876 nan 8.370 nan 0.000 0.475 93 D N -0.076 120.322 120.400 -0.004 0.000 2.349 93 D HA -0.056 4.581 4.640 -0.005 0.000 0.214 93 D C 1.184 177.481 176.300 -0.005 0.000 1.063 93 D CA -0.030 53.967 54.000 -0.005 0.000 0.847 93 D CB -0.044 40.754 40.800 -0.003 0.000 0.933 93 D HN 0.217 nan 8.370 nan 0.000 0.513 94 L N -0.630 120.591 121.223 -0.004 0.000 4.429 94 L HA -0.201 4.137 4.340 -0.005 0.000 0.422 94 L C 1.455 178.325 176.870 0.000 0.000 1.149 94 L CA 0.582 55.420 54.840 -0.002 0.000 0.972 94 L CB -1.976 40.079 42.059 -0.006 0.000 2.059 94 L HN 0.311 nan 8.230 nan 0.000 0.870 95 G N -0.704 108.096 108.800 0.001 0.000 3.042 95 G HA2 0.205 4.162 3.960 -0.005 0.000 0.212 95 G HA3 0.205 4.162 3.960 -0.005 0.000 0.212 95 G C 0.335 175.238 174.900 0.005 0.000 1.166 95 G CA 0.626 45.727 45.100 0.003 0.000 0.767 95 G HN 0.401 nan 8.290 nan 0.000 0.546 96 Q N 0.019 119.823 119.800 0.006 0.000 2.391 96 Q HA 0.508 4.845 4.340 -0.005 0.000 0.279 96 Q C -1.469 174.537 176.000 0.011 0.000 1.028 96 Q CA -0.685 55.123 55.803 0.009 0.000 0.836 96 Q CB 2.147 30.891 28.738 0.010 0.000 1.414 96 Q HN 0.142 nan 8.270 nan 0.000 0.397 97 T N -0.727 113.835 114.554 0.013 0.000 2.893 97 T HA 0.647 4.994 4.350 -0.005 0.000 0.293 97 T C -0.763 173.947 174.700 0.017 0.000 1.027 97 T CA -0.588 61.521 62.100 0.015 0.000 0.988 97 T CB 1.865 70.741 68.868 0.014 0.000 1.043 97 T HN 0.373 nan 8.240 nan 0.000 0.461 98 T N 3.475 118.042 114.554 0.021 0.000 2.815 98 T HA 0.530 4.877 4.350 -0.005 0.000 0.289 98 T C -0.912 173.800 174.700 0.021 0.000 1.000 98 T CA -0.548 61.565 62.100 0.021 0.000 0.958 98 T CB 0.843 69.726 68.868 0.026 0.000 0.944 98 T HN 0.663 nan 8.240 nan 0.000 0.442 99 L N 4.114 125.344 121.223 0.012 0.000 2.287 99 L HA 0.560 4.897 4.340 -0.005 0.000 0.287 99 L C -0.363 176.492 176.870 -0.025 0.000 1.022 99 L CA -0.096 54.748 54.840 0.007 0.000 0.814 99 L CB 0.892 42.956 42.059 0.009 0.000 1.217 99 L HN 0.559 nan 8.230 nan 0.000 0.420 100 E N 3.706 123.877 120.200 -0.048 0.000 2.210 100 E HA 0.524 4.871 4.350 -0.005 0.000 0.266 100 E C -1.374 175.082 176.600 -0.240 0.000 0.883 100 E CA -0.773 55.500 56.400 -0.212 0.000 0.761 100 E CB 2.423 31.948 29.700 -0.293 0.000 1.156 100 E HN 0.362 nan 8.360 nan 0.000 0.412 101 V N 4.447 124.174 119.914 -0.311 0.000 2.398 101 V HA 0.427 4.544 4.120 -0.005 0.000 0.286 101 V C -0.737 175.144 176.094 -0.356 0.000 1.026 101 V CA -0.564 61.627 62.300 -0.181 0.000 0.868 101 V CB 0.315 32.102 31.823 -0.061 0.000 0.982 101 V HN 0.529 nan 8.190 nan 0.000 0.443 102 F N 2.388 122.339 119.950 0.001 0.000 2.523 102 F HA 0.572 5.094 4.527 -0.008 0.000 0.329 102 F C 0.775 176.576 175.800 0.001 0.000 1.061 102 F CA -0.976 57.018 58.000 -0.010 0.000 0.967 102 F CB 1.300 40.286 39.000 -0.022 0.000 1.218 102 F HN 0.290 nan 8.300 nan 0.000 0.480 103 K N 0.348 120.869 120.400 0.201 0.000 2.143 103 K HA 0.002 4.319 4.320 -0.005 0.000 0.239 103 K C 1.187 177.850 176.600 0.104 0.000 1.048 103 K CA -0.208 56.150 56.287 0.118 0.000 0.867 103 K CB 0.347 32.898 32.500 0.085 0.000 1.088 103 K HN 0.758 nan 8.250 nan 0.000 0.510 104 E N 1.154 121.391 120.200 0.062 0.000 2.147 104 E HA -0.275 4.072 4.350 -0.005 0.000 0.199 104 E C 1.170 177.781 176.600 0.018 0.000 1.005 104 E CA 2.081 58.504 56.400 0.038 0.000 0.810 104 E CB 0.001 29.717 29.700 0.027 0.000 0.736 104 E HN 0.583 nan 8.360 nan 0.000 0.460 105 D N -1.119 119.291 120.400 0.017 0.000 2.310 105 D HA -0.079 4.559 4.640 -0.005 0.000 0.212 105 D C 1.462 177.730 176.300 -0.054 0.000 0.965 105 D CA 1.111 55.104 54.000 -0.011 0.000 0.879 105 D CB -0.537 40.261 40.800 -0.003 0.000 0.921 105 D HN 0.353 nan 8.370 nan 0.000 0.510 106 G N 0.189 108.958 108.800 -0.052 0.000 2.162 106 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.260 106 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.260 106 G C 1.072 175.695 174.900 -0.461 0.000 0.976 106 G CA 0.846 45.812 45.100 -0.223 0.000 0.655 106 G HN 0.536 nan 8.290 nan 0.000 0.533 107 K N -0.679 119.625 120.400 -0.160 0.000 2.485 107 K HA 0.253 4.571 4.320 -0.005 0.000 0.200 107 K C 1.016 177.697 176.600 0.135 0.000 1.352 107 K CA 1.130 57.356 56.287 -0.101 0.000 0.953 107 K CB 0.353 32.810 32.500 -0.072 0.000 1.387 107 K HN 0.196 nan 8.250 nan 0.000 0.512 108 T N 2.480 117.125 114.554 0.152 0.000 2.743 108 T HA 0.207 4.554 4.350 -0.005 0.000 0.290 108 T C -0.030 174.781 174.700 0.185 0.000 0.908 108 T CA -0.213 61.969 62.100 0.136 0.000 1.092 108 T CB 0.156 69.071 68.868 0.079 0.000 0.882 108 T HN 0.079 nan 8.240 nan 0.000 0.531 109 L N 4.272 125.508 121.223 0.023 0.000 2.455 109 L HA 0.097 4.434 4.340 -0.005 0.000 0.272 109 L C 1.136 177.906 176.870 -0.167 0.000 1.174 109 L CA -0.043 54.614 54.840 -0.304 0.000 0.869 109 L CB 0.807 42.474 42.059 -0.652 0.000 1.130 109 L HN 0.530 nan 8.230 nan 0.000 0.474 110 V N 1.801 121.645 119.914 -0.118 0.000 2.690 110 V HA 0.070 4.187 4.120 -0.005 0.000 0.240 110 V C 0.614 176.820 176.094 0.187 0.000 1.078 110 V CA 0.979 63.314 62.300 0.058 0.000 1.102 110 V CB 0.930 32.769 31.823 0.027 0.000 0.800 110 V HN 0.875 nan 8.190 nan 0.000 0.479 111 S N -0.204 115.541 115.700 0.075 0.000 2.588 111 S HA 0.674 5.141 4.470 -0.005 0.000 0.275 111 S C -1.075 173.558 174.600 0.056 0.000 1.130 111 S CA -0.707 57.578 58.200 0.141 0.000 0.855 111 S CB 2.885 66.116 63.200 0.051 0.000 1.116 111 S HN 0.230 nan 8.310 nan 0.000 0.472 112 K N 0.964 121.449 120.400 0.140 0.000 2.581 112 K HA 0.392 4.709 4.320 -0.005 0.000 0.249 112 K C -1.860 174.775 176.600 0.058 0.000 0.966 112 K CA -0.390 55.935 56.287 0.064 0.000 0.811 112 K CB 1.679 34.240 32.500 0.102 0.000 1.223 112 K HN 0.821 nan 8.250 nan 0.000 0.438 113 K N 3.619 124.034 120.400 0.024 0.000 2.358 113 K HA 0.362 4.679 4.320 -0.005 0.000 0.260 113 K C -1.450 175.162 176.600 0.020 0.000 0.956 113 K CA -0.660 55.640 56.287 0.022 0.000 0.834 113 K CB 1.698 34.206 32.500 0.013 0.000 1.102 113 K HN 0.245 nan 8.250 nan 0.000 0.431 114 V N 3.970 123.898 119.914 0.023 0.000 2.398 114 V HA 0.402 4.520 4.120 -0.005 0.000 0.286 114 V C -0.560 175.544 176.094 0.016 0.000 1.026 114 V CA -0.545 61.767 62.300 0.021 0.000 0.868 114 V CB 1.640 33.478 31.823 0.024 0.000 0.982 114 V HN 0.912 nan 8.190 nan 0.000 0.443 115 T N 3.157 117.719 114.554 0.014 0.000 2.863 115 T HA 0.566 4.913 4.350 -0.005 0.000 0.285 115 T C -0.250 174.456 174.700 0.010 0.000 1.009 115 T CA -0.528 61.578 62.100 0.012 0.000 0.989 115 T CB 1.790 70.665 68.868 0.010 0.000 1.004 115 T HN 0.581 nan 8.240 nan 0.000 0.455 116 S N 0.957 116.662 115.700 0.009 0.000 2.621 116 S HA 0.287 4.754 4.470 -0.005 0.000 0.302 116 S C 1.288 175.892 174.600 0.006 0.000 1.093 116 S CA -1.180 57.025 58.200 0.008 0.000 1.017 116 S CB 1.614 64.819 63.200 0.008 0.000 1.077 116 S HN 0.837 nan 8.310 nan 0.000 0.517 117 K N 0.814 121.217 120.400 0.005 0.000 2.362 117 K HA -0.103 4.214 4.320 -0.005 0.000 0.200 117 K C 0.695 177.297 176.600 0.004 0.000 1.046 117 K CA 1.520 57.810 56.287 0.004 0.000 0.952 117 K CB -0.297 32.205 32.500 0.003 0.000 0.753 117 K HN 0.566 nan 8.250 nan 0.000 0.466 118 D N 1.302 121.704 120.400 0.004 0.000 2.363 118 D HA -0.094 4.543 4.640 -0.005 0.000 0.226 118 D C 0.227 176.530 176.300 0.004 0.000 1.020 118 D CA 0.360 54.363 54.000 0.004 0.000 0.892 118 D CB 0.123 40.925 40.800 0.004 0.000 0.900 118 D HN 0.379 nan 8.370 nan 0.000 0.531 119 K N -1.168 119.235 120.400 0.005 0.000 3.510 119 K HA -0.136 4.181 4.320 -0.005 0.000 0.280 119 K C 0.248 176.851 176.600 0.005 0.000 1.307 119 K CA 0.789 57.079 56.287 0.005 0.000 0.955 119 K CB -2.026 30.477 32.500 0.004 0.000 1.363 119 K HN 0.419 nan 8.250 nan 0.000 0.492 120 S N 1.037 116.741 115.700 0.006 0.000 2.617 120 S HA 0.561 5.028 4.470 -0.005 0.000 0.259 120 S C 0.198 174.802 174.600 0.008 0.000 1.301 120 S CA 0.241 58.446 58.200 0.007 0.000 0.984 120 S CB 1.901 65.105 63.200 0.007 0.000 0.954 120 S HN 0.564 nan 8.310 nan 0.000 0.572 121 S N -0.723 114.982 115.700 0.009 0.000 2.595 121 S HA 0.602 5.069 4.470 -0.005 0.000 0.270 121 S C -1.269 173.338 174.600 0.012 0.000 1.145 121 S CA -0.807 57.399 58.200 0.010 0.000 0.825 121 S CB 1.265 64.471 63.200 0.009 0.000 1.107 121 S HN 0.865 nan 8.310 nan 0.000 0.461 122 T N 1.687 116.250 114.554 0.015 0.000 2.928 122 T HA 0.565 4.912 4.350 -0.005 0.000 0.296 122 T C -1.728 172.983 174.700 0.017 0.000 1.000 122 T CA -0.516 61.594 62.100 0.017 0.000 0.989 122 T CB 1.445 70.326 68.868 0.023 0.000 1.005 122 T HN 0.650 nan 8.240 nan 0.000 0.442 123 E N 2.567 122.774 120.200 0.010 0.000 2.199 123 E HA 0.464 4.811 4.350 -0.005 0.000 0.265 123 E C -0.913 175.677 176.600 -0.016 0.000 0.882 123 E CA -0.787 55.616 56.400 0.006 0.000 0.759 123 E CB 2.405 32.104 29.700 -0.001 0.000 1.148 123 E HN 0.508 nan 8.360 nan 0.000 0.412 124 E N 2.003 122.193 120.200 -0.018 0.000 2.212 124 E HA 0.388 4.736 4.350 -0.005 0.000 0.268 124 E C -0.902 175.575 176.600 -0.204 0.000 0.902 124 E CA -0.745 55.551 56.400 -0.173 0.000 0.779 124 E CB 2.095 31.646 29.700 -0.249 0.000 1.172 124 E HN 0.165 nan 8.360 nan 0.000 0.409 125 K N 1.877 122.055 120.400 -0.370 0.000 2.318 125 K HA 0.565 4.882 4.320 -0.005 0.000 0.249 125 K C -1.142 175.165 176.600 -0.488 0.000 0.942 125 K CA -0.719 55.431 56.287 -0.227 0.000 0.808 125 K CB 1.436 33.892 32.500 -0.074 0.000 1.189 125 K HN 0.276 nan 8.250 nan 0.000 0.428 126 F N 0.832 120.781 119.950 -0.001 0.000 2.593 126 F HA 0.294 4.817 4.527 -0.006 0.000 0.320 126 F C 0.510 176.316 175.800 0.010 0.000 1.060 126 F CA -1.026 56.975 58.000 0.001 0.000 0.940 126 F CB 1.331 40.319 39.000 -0.019 0.000 1.268 126 F HN 0.584 nan 8.300 nan 0.000 0.475 127 N N -0.128 118.682 118.700 0.184 0.000 2.476 127 N HA 0.203 4.940 4.740 -0.005 0.000 0.287 127 N C 0.500 176.076 175.510 0.109 0.000 1.262 127 N CA -0.543 52.576 53.050 0.115 0.000 0.980 127 N CB 0.333 38.868 38.487 0.080 0.000 1.163 127 N HN 0.466 nan 8.380 nan 0.000 0.592 128 E N 0.360 120.605 120.200 0.075 0.000 2.118 128 E HA -0.171 4.176 4.350 -0.005 0.000 0.195 128 E C 1.007 177.640 176.600 0.055 0.000 0.992 128 E CA 1.393 57.829 56.400 0.060 0.000 0.804 128 E CB -0.385 29.342 29.700 0.045 0.000 0.741 128 E HN 0.663 nan 8.360 nan 0.000 0.458 129 K N -0.232 120.201 120.400 0.056 0.000 2.365 129 K HA 0.027 4.344 4.320 -0.005 0.000 0.199 129 K C 1.089 177.724 176.600 0.057 0.000 1.045 129 K CA 0.659 56.975 56.287 0.048 0.000 0.962 129 K CB 0.048 32.573 32.500 0.043 0.000 0.759 129 K HN 0.269 nan 8.250 nan 0.000 0.469 130 G N 2.827 111.681 108.800 0.090 0.000 2.149 130 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.235 130 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.235 130 G C -0.260 174.753 174.900 0.189 0.000 1.018 130 G CA 0.371 45.539 45.100 0.113 0.000 0.728 130 G HN 0.545 nan 8.290 nan 0.000 0.508 131 E N -0.199 120.100 120.200 0.166 0.000 2.319 131 E HA 0.594 4.941 4.350 -0.005 0.000 0.268 131 E C 0.389 177.075 176.600 0.143 0.000 1.050 131 E CA -1.168 55.309 56.400 0.129 0.000 0.878 131 E CB 0.991 30.716 29.700 0.041 0.000 1.066 131 E HN 0.332 nan 8.360 nan 0.000 0.406 132 L N 3.757 124.971 121.223 -0.016 0.000 2.562 132 L HA -0.020 4.318 4.340 -0.005 0.000 0.271 132 L C 0.885 177.668 176.870 -0.145 0.000 1.167 132 L CA 0.967 55.623 54.840 -0.307 0.000 0.917 132 L CB 0.675 42.491 42.059 -0.405 0.000 1.187 132 L HN 0.770 nan 8.230 nan 0.000 0.482 133 S N 2.602 118.251 115.700 -0.085 0.000 2.545 133 S HA 0.298 4.765 4.470 -0.005 0.000 0.232 133 S C 0.540 175.258 174.600 0.198 0.000 1.070 133 S CA -0.261 58.003 58.200 0.106 0.000 0.923 133 S CB 0.154 63.379 63.200 0.042 0.000 0.806 133 S HN 0.651 nan 8.310 nan 0.000 0.506 134 E N 0.718 120.948 120.200 0.050 0.000 2.293 134 E HA 0.508 4.855 4.350 -0.005 0.000 0.270 134 E C -1.623 174.986 176.600 0.015 0.000 0.879 134 E CA -0.436 55.976 56.400 0.020 0.000 0.756 134 E CB 2.340 32.016 29.700 -0.040 0.000 1.208 134 E HN 0.229 nan 8.360 nan 0.000 0.428 135 K N 2.402 122.839 120.400 0.062 0.000 2.501 135 K HA 0.360 4.677 4.320 -0.005 0.000 0.252 135 K C -1.465 175.143 176.600 0.013 0.000 0.934 135 K CA -0.556 55.759 56.287 0.047 0.000 0.797 135 K CB 1.943 34.533 32.500 0.151 0.000 1.270 135 K HN 0.374 nan 8.250 nan 0.000 0.431 136 K N 5.664 126.065 120.400 0.002 0.000 2.601 136 K HA 0.306 4.624 4.320 -0.005 0.000 0.249 136 K C -0.916 175.688 176.600 0.006 0.000 0.966 136 K CA -0.700 55.586 56.287 -0.002 0.000 0.827 136 K CB 0.860 33.353 32.500 -0.011 0.000 1.178 136 K HN 0.403 nan 8.250 nan 0.000 0.437 137 I N 3.668 124.243 120.570 0.009 0.000 2.342 137 I HA 0.209 4.376 4.170 -0.005 0.000 0.291 137 I C 0.025 176.146 176.117 0.006 0.000 1.010 137 I CA -0.316 60.990 61.300 0.010 0.000 1.308 137 I CB 1.100 39.108 38.000 0.014 0.000 1.400 137 I HN 0.583 nan 8.210 nan 0.000 0.488 138 T N 7.051 121.609 114.554 0.006 0.000 2.770 138 T HA 0.468 4.815 4.350 -0.005 0.000 0.283 138 T C 0.420 175.124 174.700 0.006 0.000 0.988 138 T CA -0.661 61.442 62.100 0.005 0.000 0.957 138 T CB 1.237 70.107 68.868 0.004 0.000 0.930 138 T HN 0.381 nan 8.240 nan 0.000 0.443 139 R N 1.270 121.773 120.500 0.005 0.000 2.637 139 R HA 0.509 4.846 4.340 -0.005 0.000 0.269 139 R C 1.696 177.999 176.300 0.005 0.000 1.089 139 R CA -0.085 56.019 56.100 0.005 0.000 1.177 139 R CB 0.128 30.431 30.300 0.005 0.000 1.091 139 R HN 0.755 nan 8.270 nan 0.000 0.540 140 A N 1.308 124.131 122.820 0.005 0.000 2.084 140 A HA -0.188 4.129 4.320 -0.005 0.000 0.221 140 A C 0.961 178.547 177.584 0.004 0.000 1.161 140 A CA 1.996 54.035 52.037 0.004 0.000 0.653 140 A CB -0.571 18.432 19.000 0.004 0.000 0.802 140 A HN 0.831 nan 8.150 nan 0.000 0.457 141 D N -1.890 118.512 120.400 0.004 0.000 2.358 141 D HA 0.148 4.786 4.640 -0.005 0.000 0.224 141 D C 0.520 176.821 176.300 0.003 0.000 1.123 141 D CA 0.162 54.164 54.000 0.003 0.000 0.833 141 D CB -0.246 40.556 40.800 0.003 0.000 0.946 141 D HN 0.411 nan 8.370 nan 0.000 0.505 142 K N -0.835 119.567 120.400 0.003 0.000 3.548 142 K HA -0.237 4.080 4.320 -0.005 0.000 0.310 142 K C 0.473 177.074 176.600 0.002 0.000 1.282 142 K CA 1.246 57.535 56.287 0.002 0.000 1.008 142 K CB -2.179 30.322 32.500 0.002 0.000 1.265 142 K HN 0.472 nan 8.250 nan 0.000 0.430 143 S N 0.672 116.373 115.700 0.002 0.000 2.569 143 S HA 0.404 4.871 4.470 -0.005 0.000 0.274 143 S C 0.265 174.867 174.600 0.002 0.000 1.353 143 S CA -0.002 58.199 58.200 0.002 0.000 1.023 143 S CB 1.473 64.675 63.200 0.003 0.000 0.876 143 S HN 0.586 nan 8.310 nan 0.000 0.540 144 S N 0.012 115.713 115.700 0.002 0.000 2.588 144 S HA 0.692 5.159 4.470 -0.005 0.000 0.269 144 S C -1.150 173.450 174.600 0.000 0.000 1.157 144 S CA -0.933 57.268 58.200 0.001 0.000 0.824 144 S CB 1.443 64.642 63.200 -0.001 0.000 1.126 144 S HN 0.809 nan 8.310 nan 0.000 0.464 145 T N 1.768 116.322 114.554 0.000 0.000 2.841 145 T HA 0.561 4.909 4.350 -0.005 0.000 0.285 145 T C -1.280 173.415 174.700 -0.009 0.000 0.991 145 T CA -0.557 61.543 62.100 -0.001 0.000 0.966 145 T CB 1.307 70.178 68.868 0.005 0.000 0.962 145 T HN 0.680 nan 8.240 nan 0.000 0.438 146 E N 2.207 122.394 120.200 -0.022 0.000 2.212 146 E HA 0.558 4.905 4.350 -0.005 0.000 0.268 146 E C -0.894 175.657 176.600 -0.081 0.000 0.902 146 E CA -0.934 55.441 56.400 -0.042 0.000 0.779 146 E CB 2.072 31.747 29.700 -0.041 0.000 1.172 146 E HN 0.537 nan 8.360 nan 0.000 0.409 147 E N 1.702 121.817 120.200 -0.141 0.000 2.275 147 E HA 0.357 4.704 4.350 -0.005 0.000 0.270 147 E C -1.230 175.055 176.600 -0.525 0.000 0.882 147 E CA -0.707 55.494 56.400 -0.332 0.000 0.758 147 E CB 2.314 31.784 29.700 -0.383 0.000 1.195 147 E HN 0.124 nan 8.360 nan 0.000 0.419 148 K N 2.018 122.083 120.400 -0.559 0.000 2.207 148 K HA 0.573 4.890 4.320 -0.005 0.000 0.255 148 K C -1.119 175.063 176.600 -0.697 0.000 0.941 148 K CA -0.713 55.278 56.287 -0.493 0.000 0.825 148 K CB 1.253 33.638 32.500 -0.191 0.000 1.119 148 K HN 0.291 nan 8.250 nan 0.000 0.430 149 F N 1.496 121.432 119.950 -0.023 0.000 2.522 149 F HA 0.276 4.800 4.527 -0.005 0.000 0.324 149 F C 0.885 176.680 175.800 -0.010 0.000 1.077 149 F CA -1.132 56.855 58.000 -0.022 0.000 0.944 149 F CB 0.959 39.935 39.000 -0.040 0.000 1.175 149 F HN 0.579 nan 8.300 nan 0.000 0.468 150 N N 0.641 119.434 118.700 0.154 0.000 2.332 150 N HA 0.070 4.807 4.740 -0.005 0.000 0.285 150 N C 0.185 175.752 175.510 0.094 0.000 1.292 150 N CA -0.178 52.929 53.050 0.096 0.000 0.947 150 N CB 0.122 38.651 38.487 0.070 0.000 1.084 150 N HN 0.645 nan 8.380 nan 0.000 0.529 151 E N -1.640 118.598 120.200 0.063 0.000 2.474 151 E HA 0.114 4.461 4.350 -0.005 0.000 0.194 151 E C 0.573 177.196 176.600 0.039 0.000 1.041 151 E CA 0.221 56.651 56.400 0.050 0.000 0.874 151 E CB 0.073 29.797 29.700 0.039 0.000 0.914 151 E HN 0.480 nan 8.360 nan 0.000 0.498 152 K N -0.342 120.083 120.400 0.041 0.000 2.404 152 K HA 0.113 4.430 4.320 -0.005 0.000 0.194 152 K C 0.837 177.452 176.600 0.025 0.000 1.023 152 K CA 0.426 56.729 56.287 0.028 0.000 1.094 152 K CB 0.657 33.172 32.500 0.025 0.000 0.841 152 K HN 0.185 nan 8.250 nan 0.000 0.523 153 G N 1.908 110.734 108.800 0.044 0.000 2.160 153 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.251 153 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.251 153 G C -0.353 174.597 174.900 0.083 0.000 1.008 153 G CA 0.167 45.282 45.100 0.025 0.000 0.724 153 G HN 0.352 nan 8.290 nan 0.000 0.514 154 E N -0.755 119.518 120.200 0.122 0.000 2.250 154 E HA 0.471 4.818 4.350 -0.005 0.000 0.265 154 E C 0.442 177.143 176.600 0.168 0.000 1.033 154 E CA -1.001 55.470 56.400 0.119 0.000 0.888 154 E CB 1.521 31.245 29.700 0.040 0.000 1.151 154 E HN 0.170 nan 8.360 nan 0.000 0.412 155 L N 1.900 123.156 121.223 0.056 0.000 2.477 155 L HA -0.023 4.314 4.340 -0.005 0.000 0.272 155 L C 0.950 177.791 176.870 -0.048 0.000 1.157 155 L CA 0.471 55.254 54.840 -0.096 0.000 0.889 155 L CB 0.850 42.737 42.059 -0.285 0.000 1.158 155 L HN 0.564 nan 8.230 nan 0.000 0.473 156 S N 2.469 118.158 115.700 -0.018 0.000 2.510 156 S HA 0.051 4.518 4.470 -0.005 0.000 0.230 156 S C -0.150 174.572 174.600 0.204 0.000 1.066 156 S CA 0.218 58.475 58.200 0.095 0.000 0.941 156 S CB 0.381 63.589 63.200 0.012 0.000 0.829 156 S HN 0.827 nan 8.310 nan 0.000 0.530 157 E N 0.373 120.625 120.200 0.086 0.000 2.372 157 E HA 0.621 4.968 4.350 -0.005 0.000 0.279 157 E C -1.062 175.556 176.600 0.030 0.000 0.946 157 E CA -0.915 55.529 56.400 0.074 0.000 0.769 157 E CB 1.354 31.043 29.700 -0.019 0.000 1.230 157 E HN 0.051 nan 8.360 nan 0.000 0.442 158 K N 1.680 122.128 120.400 0.080 0.000 2.468 158 K HA 0.542 4.859 4.320 -0.005 0.000 0.252 158 K C -1.651 174.955 176.600 0.010 0.000 0.932 158 K CA -0.924 55.383 56.287 0.035 0.000 0.794 158 K CB 1.586 34.151 32.500 0.107 0.000 1.241 158 K HN 0.545 nan 8.250 nan 0.000 0.428 159 K N 4.947 125.340 120.400 -0.011 0.000 2.507 159 K HA 0.417 4.734 4.320 -0.005 0.000 0.252 159 K C -1.508 175.089 176.600 -0.005 0.000 0.943 159 K CA -0.539 55.742 56.287 -0.010 0.000 0.808 159 K CB 1.067 33.556 32.500 -0.019 0.000 1.142 159 K HN 0.529 nan 8.250 nan 0.000 0.426 160 I N 3.299 123.870 120.570 0.001 0.000 2.354 160 I HA 0.263 4.430 4.170 -0.005 0.000 0.292 160 I C -0.431 175.686 176.117 0.001 0.000 0.989 160 I CA -0.482 60.819 61.300 0.003 0.000 1.188 160 I CB 2.147 40.152 38.000 0.008 0.000 1.342 160 I HN 0.556 nan 8.210 nan 0.000 0.457 161 T N 6.061 120.615 114.554 -0.000 0.000 2.779 161 T HA 0.480 4.828 4.350 -0.005 0.000 0.280 161 T C 0.047 174.747 174.700 0.001 0.000 0.987 161 T CA -0.663 61.436 62.100 -0.001 0.000 0.966 161 T CB 1.184 70.051 68.868 -0.003 0.000 0.933 161 T HN 0.451 nan 8.240 nan 0.000 0.442 162 R N 0.981 121.482 120.500 0.002 0.000 2.553 162 R HA 0.620 4.957 4.340 -0.005 0.000 0.263 162 R C 1.673 177.974 176.300 0.002 0.000 1.066 162 R CA -0.438 55.664 56.100 0.003 0.000 1.135 162 R CB 0.401 30.703 30.300 0.004 0.000 1.148 162 R HN 0.731 nan 8.270 nan 0.000 0.558 163 A N 1.452 124.274 122.820 0.003 0.000 1.873 163 A HA -0.285 4.032 4.320 -0.005 0.000 0.218 163 A C 1.164 178.749 177.584 0.002 0.000 1.193 163 A CA 2.348 54.386 52.037 0.003 0.000 0.629 163 A CB -0.970 18.032 19.000 0.003 0.000 0.826 163 A HN 0.917 nan 8.150 nan 0.000 0.447 164 D N -0.982 119.419 120.400 0.002 0.000 1.740 164 D HA -0.088 4.549 4.640 -0.005 0.000 0.295 164 D C 1.235 177.536 176.300 0.001 0.000 1.251 164 D CA 1.862 55.863 54.000 0.002 0.000 1.068 164 D CB -0.270 40.532 40.800 0.002 0.000 1.835 164 D HN 0.318 nan 8.370 nan 0.000 0.619 165 K N -1.569 118.831 120.400 0.001 0.000 2.585 165 K HA 0.285 4.603 4.320 -0.005 0.000 0.210 165 K C 0.009 176.609 176.600 -0.000 0.000 1.294 165 K CA -0.127 56.160 56.287 -0.000 0.000 1.025 165 K CB 0.988 33.488 32.500 -0.001 0.000 1.076 165 K HN 0.181 nan 8.250 nan 0.000 0.613 166 S N 0.247 115.947 115.700 0.001 0.000 2.560 166 S HA 0.198 4.666 4.470 -0.005 0.000 0.276 166 S C -0.369 174.232 174.600 0.001 0.000 1.350 166 S CA 0.693 58.894 58.200 0.002 0.000 1.024 166 S CB 0.343 63.545 63.200 0.003 0.000 0.864 166 S HN 0.358 nan 8.310 nan 0.000 0.536 167 S N 1.863 117.564 115.700 0.001 0.000 2.570 167 S HA 0.514 4.981 4.470 -0.005 0.000 0.286 167 S C -0.998 173.602 174.600 0.000 0.000 1.143 167 S CA -0.752 57.448 58.200 -0.000 0.000 0.921 167 S CB 1.498 64.695 63.200 -0.004 0.000 1.108 167 S HN 0.594 nan 8.310 nan 0.000 0.456 168 T N 2.678 117.233 114.554 0.002 0.000 2.908 168 T HA 0.758 5.105 4.350 -0.005 0.000 0.290 168 T C -1.276 173.423 174.700 -0.002 0.000 1.034 168 T CA -0.557 61.544 62.100 0.002 0.000 1.010 168 T CB 1.614 70.488 68.868 0.009 0.000 1.068 168 T HN 0.821 nan 8.240 nan 0.000 0.481 169 E N 2.067 122.261 120.200 -0.011 0.000 2.343 169 E HA 0.396 4.744 4.350 -0.005 0.000 0.288 169 E C -1.754 174.808 176.600 -0.063 0.000 0.907 169 E CA -0.630 55.753 56.400 -0.027 0.000 0.792 169 E CB 1.196 30.879 29.700 -0.027 0.000 1.275 169 E HN 0.529 nan 8.360 nan 0.000 0.402 170 E N 3.106 123.242 120.200 -0.106 0.000 2.288 170 E HA 0.517 4.864 4.350 -0.005 0.000 0.268 170 E C -1.168 175.183 176.600 -0.414 0.000 0.885 170 E CA -0.960 55.266 56.400 -0.290 0.000 0.767 170 E CB 2.198 31.683 29.700 -0.359 0.000 1.220 170 E HN 0.251 nan 8.360 nan 0.000 0.427 171 K N 1.800 121.865 120.400 -0.558 0.000 2.371 171 K HA 0.587 4.904 4.320 -0.005 0.000 0.251 171 K C -1.100 175.102 176.600 -0.662 0.000 0.934 171 K CA -0.784 55.248 56.287 -0.427 0.000 0.798 171 K CB 1.550 33.948 32.500 -0.170 0.000 1.204 171 K HN 0.346 nan 8.250 nan 0.000 0.427 172 F N 1.285 121.222 119.950 -0.022 0.000 2.563 172 F HA 0.277 4.801 4.527 -0.005 0.000 0.316 172 F C 0.784 176.578 175.800 -0.010 0.000 1.076 172 F CA -1.101 56.886 58.000 -0.022 0.000 0.921 172 F CB 1.233 40.213 39.000 -0.033 0.000 1.209 172 F HN 0.550 nan 8.300 nan 0.000 0.462 173 N N 0.355 119.151 118.700 0.159 0.000 2.431 173 N HA 0.081 4.818 4.740 -0.005 0.000 0.289 173 N C 0.324 175.888 175.510 0.091 0.000 1.277 173 N CA -0.387 52.721 53.050 0.096 0.000 0.972 173 N CB 0.223 38.749 38.487 0.066 0.000 1.143 173 N HN 0.772 nan 8.380 nan 0.000 0.578 174 E N -1.504 118.732 120.200 0.061 0.000 2.511 174 E HA -0.010 4.337 4.350 -0.005 0.000 0.196 174 E C -0.059 176.565 176.600 0.039 0.000 1.066 174 E CA 0.438 56.866 56.400 0.047 0.000 0.871 174 E CB 0.106 29.828 29.700 0.036 0.000 0.863 174 E HN 0.339 nan 8.360 nan 0.000 0.520 175 K N -1.270 119.157 120.400 0.045 0.000 2.455 175 K HA 0.185 4.502 4.320 -0.005 0.000 0.206 175 K C 0.466 177.089 176.600 0.037 0.000 1.027 175 K CA 0.488 56.796 56.287 0.035 0.000 1.113 175 K CB 1.077 33.597 32.500 0.033 0.000 0.850 175 K HN 0.156 nan 8.250 nan 0.000 0.503 176 G N 0.632 109.461 108.800 0.049 0.000 2.175 176 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.265 176 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.265 176 G C -0.159 174.799 174.900 0.097 0.000 0.979 176 G CA 0.458 45.579 45.100 0.034 0.000 0.663 176 G HN 0.390 nan 8.290 nan 0.000 0.533 177 E N -0.701 119.576 120.200 0.129 0.000 2.231 177 E HA 0.579 4.926 4.350 -0.005 0.000 0.277 177 E C 0.432 177.135 176.600 0.171 0.000 0.999 177 E CA -1.065 55.411 56.400 0.127 0.000 0.827 177 E CB 1.316 31.045 29.700 0.049 0.000 1.101 177 E HN 0.211 nan 8.360 nan 0.000 0.393 178 L N 2.905 124.181 121.223 0.088 0.000 2.640 178 L HA -0.093 4.244 4.340 -0.005 0.000 0.280 178 L C 0.728 177.510 176.870 -0.146 0.000 1.229 178 L CA 1.036 55.745 54.840 -0.218 0.000 0.919 178 L CB 0.416 42.212 42.059 -0.437 0.000 1.168 178 L HN 0.675 nan 8.230 nan 0.000 0.496 179 S N 2.162 117.802 115.700 -0.099 0.000 2.539 179 S HA 0.331 4.798 4.470 -0.005 0.000 0.226 179 S C 0.094 174.809 174.600 0.192 0.000 1.054 179 S CA -0.348 57.897 58.200 0.074 0.000 0.910 179 S CB 0.141 63.363 63.200 0.038 0.000 0.818 179 S HN 0.703 nan 8.310 nan 0.000 0.490 180 E N 0.274 120.524 120.200 0.083 0.000 2.356 180 E HA 0.589 4.936 4.350 -0.005 0.000 0.275 180 E C -1.567 175.077 176.600 0.075 0.000 0.904 180 E CA -0.799 55.669 56.400 0.114 0.000 0.757 180 E CB 2.285 31.985 29.700 0.001 0.000 1.232 180 E HN 0.069 nan 8.360 nan 0.000 0.442 181 K N 1.712 122.202 120.400 0.150 0.000 2.501 181 K HA 0.373 4.690 4.320 -0.005 0.000 0.252 181 K C -1.724 174.899 176.600 0.038 0.000 0.934 181 K CA -0.695 55.640 56.287 0.080 0.000 0.797 181 K CB 2.138 34.745 32.500 0.177 0.000 1.270 181 K HN 0.433 nan 8.250 nan 0.000 0.431 182 K N 5.366 125.771 120.400 0.007 0.000 2.578 182 K HA 0.329 4.646 4.320 -0.005 0.000 0.250 182 K C -1.007 175.595 176.600 0.002 0.000 0.955 182 K CA -0.681 55.605 56.287 -0.001 0.000 0.825 182 K CB 0.865 33.357 32.500 -0.014 0.000 1.151 182 K HN 0.395 nan 8.250 nan 0.000 0.432 183 I N 4.360 124.934 120.570 0.007 0.000 2.313 183 I HA 0.166 4.333 4.170 -0.005 0.000 0.286 183 I C 0.012 176.131 176.117 0.003 0.000 1.091 183 I CA -0.384 60.921 61.300 0.008 0.000 1.216 183 I CB 0.325 38.334 38.000 0.014 0.000 1.434 183 I HN 0.555 nan 8.210 nan 0.000 0.487 184 T N 6.585 121.139 114.554 -0.000 0.000 2.909 184 T HA 0.500 4.847 4.350 -0.005 0.000 0.289 184 T C 0.631 175.331 174.700 0.001 0.000 1.005 184 T CA -0.411 61.688 62.100 -0.002 0.000 1.084 184 T CB 1.526 70.391 68.868 -0.005 0.000 0.975 184 T HN 0.428 nan 8.240 nan 0.000 0.509 185 R N 0.381 120.881 120.500 0.001 0.000 2.902 185 R HA 0.647 4.984 4.340 -0.005 0.000 0.258 185 R C 1.486 177.786 176.300 0.001 0.000 1.071 185 R CA -0.785 55.316 56.100 0.002 0.000 1.024 185 R CB 0.825 31.128 30.300 0.004 0.000 1.184 185 R HN 0.667 nan 8.270 nan 0.000 0.492 186 A N 1.069 123.890 122.820 0.002 0.000 1.917 186 A HA -0.234 4.083 4.320 -0.005 0.000 0.219 186 A C 1.336 178.920 177.584 0.001 0.000 1.182 186 A CA 2.289 54.327 52.037 0.002 0.000 0.633 186 A CB -0.634 18.368 19.000 0.002 0.000 0.819 186 A HN 0.869 nan 8.150 nan 0.000 0.448 187 D N -2.586 117.815 120.400 0.002 0.000 2.352 187 D HA 0.013 4.650 4.640 -0.005 0.000 0.232 187 D C 0.739 177.039 176.300 -0.001 0.000 1.055 187 D CA 0.864 54.864 54.000 0.001 0.000 0.891 187 D CB -0.019 40.783 40.800 0.003 0.000 0.897 187 D HN 0.294 nan 8.370 nan 0.000 0.529 188 K N -1.403 118.996 120.400 -0.002 0.000 3.548 188 K HA -0.162 4.155 4.320 -0.005 0.000 0.296 188 K C -0.110 176.487 176.600 -0.005 0.000 1.324 188 K CA 0.865 57.149 56.287 -0.004 0.000 0.976 188 K CB -2.162 30.335 32.500 -0.005 0.000 1.294 188 K HN 0.222 nan 8.250 nan 0.000 0.464 189 S N 0.268 115.967 115.700 -0.002 0.000 2.585 189 S HA 0.614 5.082 4.470 -0.005 0.000 0.273 189 S C -0.325 174.274 174.600 -0.002 0.000 1.339 189 S CA 0.369 58.568 58.200 -0.002 0.000 1.028 189 S CB 0.660 63.862 63.200 0.003 0.000 0.906 189 S HN 0.585 nan 8.310 nan 0.000 0.528 190 S N 2.319 118.017 115.700 -0.003 0.000 2.537 190 S HA 0.592 5.059 4.470 -0.005 0.000 0.270 190 S C -1.012 173.587 174.600 -0.001 0.000 1.142 190 S CA -0.868 57.331 58.200 -0.003 0.000 0.870 190 S CB 1.553 64.748 63.200 -0.008 0.000 1.112 190 S HN 0.574 nan 8.310 nan 0.000 0.466 191 T N 1.781 116.336 114.554 0.002 0.000 2.807 191 T HA 0.590 4.937 4.350 -0.005 0.000 0.279 191 T C -1.157 173.540 174.700 -0.006 0.000 0.993 191 T CA -0.462 61.639 62.100 0.003 0.000 0.970 191 T CB 1.350 70.225 68.868 0.011 0.000 0.950 191 T HN 0.746 nan 8.240 nan 0.000 0.441 192 E N 2.980 123.169 120.200 -0.018 0.000 2.244 192 E HA 0.314 4.661 4.350 -0.005 0.000 0.260 192 E C -1.097 175.461 176.600 -0.071 0.000 0.884 192 E CA -0.503 55.877 56.400 -0.033 0.000 0.777 192 E CB 1.082 30.763 29.700 -0.032 0.000 1.197 192 E HN 0.586 nan 8.360 nan 0.000 0.416 193 E N 3.279 123.412 120.200 -0.113 0.000 2.195 193 E HA 0.416 4.763 4.350 -0.005 0.000 0.271 193 E C -0.936 175.454 176.600 -0.350 0.000 0.923 193 E CA -0.835 55.389 56.400 -0.292 0.000 0.790 193 E CB 2.261 31.671 29.700 -0.484 0.000 1.155 193 E HN 0.226 nan 8.360 nan 0.000 0.402 194 K N 1.924 122.076 120.400 -0.413 0.000 2.259 194 K HA 0.495 4.812 4.320 -0.005 0.000 0.252 194 K C -1.192 175.154 176.600 -0.423 0.000 0.936 194 K CA -0.635 55.488 56.287 -0.273 0.000 0.810 194 K CB 1.243 33.673 32.500 -0.117 0.000 1.143 194 K HN 0.292 nan 8.250 nan 0.000 0.427 195 F N 1.479 121.412 119.950 -0.030 0.000 2.522 195 F HA 0.266 4.790 4.527 -0.005 0.000 0.324 195 F C 0.795 176.587 175.800 -0.014 0.000 1.077 195 F CA -0.877 57.110 58.000 -0.022 0.000 0.944 195 F CB 1.302 40.286 39.000 -0.026 0.000 1.175 195 F HN 0.605 nan 8.300 nan 0.000 0.468 196 N N 0.416 119.218 118.700 0.170 0.000 2.577 196 N HA 0.182 4.919 4.740 -0.005 0.000 0.296 196 N C 0.589 176.156 175.510 0.096 0.000 1.357 196 N CA -0.276 52.833 53.050 0.098 0.000 0.896 196 N CB 0.128 38.650 38.487 0.058 0.000 1.102 196 N HN 0.419 nan 8.380 nan 0.000 0.506 197 E N -0.394 119.843 120.200 0.062 0.000 2.122 197 E HA -0.011 4.336 4.350 -0.005 0.000 0.190 197 E C 1.205 177.831 176.600 0.043 0.000 0.977 197 E CA 0.979 57.407 56.400 0.047 0.000 0.820 197 E CB -0.401 29.319 29.700 0.033 0.000 0.770 197 E HN 0.518 nan 8.360 nan 0.000 0.462 198 K N 0.275 120.703 120.400 0.048 0.000 2.486 198 K HA 0.134 4.451 4.320 -0.005 0.000 0.194 198 K C 1.002 177.636 176.600 0.056 0.000 1.033 198 K CA 0.684 56.997 56.287 0.043 0.000 1.004 198 K CB -0.032 32.492 32.500 0.040 0.000 0.798 198 K HN 0.240 nan 8.250 nan 0.000 0.495 199 G N 1.660 110.513 108.800 0.087 0.000 2.225 199 G HA2 -0.296 3.662 3.960 -0.005 0.000 0.264 199 G HA3 -0.296 3.662 3.960 -0.005 0.000 0.264 199 G C -0.803 174.235 174.900 0.229 0.000 1.060 199 G CA 0.170 45.335 45.100 0.109 0.000 0.833 199 G HN 0.412 nan 8.290 nan 0.000 0.498 200 E N -1.102 119.232 120.200 0.224 0.000 2.232 200 E HA 0.622 4.969 4.350 -0.005 0.000 0.264 200 E C 0.140 176.821 176.600 0.135 0.000 0.973 200 E CA -1.196 55.317 56.400 0.188 0.000 0.849 200 E CB 2.007 31.753 29.700 0.078 0.000 1.198 200 E HN 0.087 nan 8.360 nan 0.000 0.407 201 V N 2.587 122.485 119.914 -0.026 0.000 2.415 201 V HA -0.027 4.090 4.120 -0.005 0.000 0.267 201 V C 0.986 176.987 176.094 -0.155 0.000 1.042 201 V CA 0.692 62.831 62.300 -0.268 0.000 1.000 201 V CB 0.497 32.152 31.823 -0.279 0.000 1.015 201 V HN 0.886 nan 8.190 nan 0.000 0.478 202 S N 3.121 118.731 115.700 -0.150 0.000 2.503 202 S HA 0.262 4.729 4.470 -0.005 0.000 0.215 202 S C 0.411 174.967 174.600 -0.074 0.000 1.003 202 S CA -0.254 57.899 58.200 -0.079 0.000 0.910 202 S CB 0.289 63.465 63.200 -0.042 0.000 0.790 202 S HN 0.748 nan 8.310 nan 0.000 0.514 203 E N 0.463 120.593 120.200 -0.115 0.000 2.340 203 E HA 0.569 4.916 4.350 -0.005 0.000 0.273 203 E C -1.525 175.017 176.600 -0.096 0.000 0.891 203 E CA -0.683 55.674 56.400 -0.072 0.000 0.757 203 E CB 2.327 31.990 29.700 -0.062 0.000 1.231 203 E HN 0.224 nan 8.360 nan 0.000 0.439 204 K N 2.754 123.152 120.400 -0.003 0.000 2.535 204 K HA 0.477 4.794 4.320 -0.005 0.000 0.250 204 K C -1.687 174.954 176.600 0.067 0.000 0.948 204 K CA -0.399 55.897 56.287 0.014 0.000 0.796 204 K CB 1.203 33.725 32.500 0.037 0.000 1.216 204 K HN 0.464 nan 8.250 nan 0.000 0.432 205 I N 5.871 126.446 120.570 0.009 0.000 2.406 205 I HA 0.401 4.568 4.170 -0.005 0.000 0.290 205 I C -0.476 175.640 176.117 -0.003 0.000 0.999 205 I CA -0.949 60.341 61.300 -0.017 0.000 1.124 205 I CB 1.645 39.620 38.000 -0.041 0.000 1.289 205 I HN 0.515 nan 8.210 nan 0.000 0.441 206 I N 5.397 125.961 120.570 -0.011 0.000 2.382 206 I HA 0.323 4.490 4.170 -0.005 0.000 0.286 206 I C -0.207 175.896 176.117 -0.024 0.000 1.002 206 I CA -0.240 61.063 61.300 0.004 0.000 1.135 206 I CB 1.910 39.938 38.000 0.047 0.000 1.288 206 I HN 0.497 nan 8.210 nan 0.000 0.448 207 T N 6.310 120.853 114.554 -0.018 0.000 2.895 207 T HA 0.554 4.901 4.350 -0.005 0.000 0.283 207 T C -0.098 174.594 174.700 -0.014 0.000 1.014 207 T CA -0.769 61.316 62.100 -0.024 0.000 1.037 207 T CB 1.394 70.247 68.868 -0.024 0.000 1.006 207 T HN 0.521 nan 8.240 nan 0.000 0.468 208 R N 1.100 121.590 120.500 -0.016 0.000 2.828 208 R HA 0.747 5.085 4.340 -0.005 0.000 0.264 208 R C 1.238 177.533 176.300 -0.008 0.000 1.022 208 R CA -0.965 55.130 56.100 -0.007 0.000 1.021 208 R CB 0.634 30.933 30.300 -0.003 0.000 1.163 208 R HN 0.623 nan 8.270 nan 0.000 0.494 209 A N 1.426 124.244 122.820 -0.003 0.000 1.940 209 A HA -0.305 4.012 4.320 -0.005 0.000 0.221 209 A C 1.480 179.060 177.584 -0.007 0.000 1.190 209 A CA 2.411 54.446 52.037 -0.004 0.000 0.647 209 A CB -0.977 18.023 19.000 0.001 0.000 0.821 209 A HN 0.920 nan 8.150 nan 0.000 0.457 210 D N -2.334 118.062 120.400 -0.008 0.000 2.392 210 D HA 0.255 4.892 4.640 -0.005 0.000 0.228 210 D C 1.227 177.515 176.300 -0.021 0.000 1.003 210 D CA 1.311 55.304 54.000 -0.012 0.000 0.917 210 D CB -0.606 40.189 40.800 -0.009 0.000 0.890 210 D HN 1.010 nan 8.370 nan 0.000 0.532 211 G N -0.354 108.432 108.800 -0.024 0.000 2.217 211 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.246 211 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.246 211 G C 0.554 175.427 174.900 -0.044 0.000 0.990 211 G CA 0.441 45.522 45.100 -0.032 0.000 0.627 211 G HN 0.847 nan 8.290 nan 0.000 0.522 212 T N -0.644 113.881 114.554 -0.048 0.000 2.898 212 T HA 0.643 4.990 4.350 -0.005 0.000 0.301 212 T C 0.333 174.996 174.700 -0.062 0.000 1.049 212 T CA 0.026 62.087 62.100 -0.066 0.000 1.095 212 T CB 1.587 70.414 68.868 -0.068 0.000 0.976 212 T HN 0.565 nan 8.240 nan 0.000 0.539 213 R N 1.165 121.617 120.500 -0.080 0.000 2.803 213 R HA 0.611 4.948 4.340 -0.005 0.000 0.276 213 R C -0.941 175.288 176.300 -0.119 0.000 0.978 213 R CA -0.978 55.070 56.100 -0.087 0.000 0.939 213 R CB 1.923 32.170 30.300 -0.088 0.000 1.179 213 R HN 0.568 nan 8.270 nan 0.000 0.472 214 L N 1.872 123.008 121.223 -0.144 0.000 2.325 214 L HA 0.381 4.718 4.340 -0.005 0.000 0.281 214 L C -0.636 176.009 176.870 -0.375 0.000 1.004 214 L CA -0.263 54.413 54.840 -0.273 0.000 0.823 214 L CB 1.714 43.640 42.059 -0.222 0.000 1.236 214 L HN 0.517 nan 8.230 nan 0.000 0.415 215 E N 3.409 123.328 120.200 -0.469 0.000 2.191 215 E HA 0.356 4.703 4.350 -0.005 0.000 0.263 215 E C -1.721 174.602 176.600 -0.461 0.000 0.881 215 E CA -0.500 55.689 56.400 -0.352 0.000 0.757 215 E CB 1.718 31.305 29.700 -0.188 0.000 1.147 215 E HN 0.344 nan 8.360 nan 0.000 0.414 216 Y N 1.520 121.793 120.300 -0.045 0.000 2.328 216 Y HA 0.338 4.885 4.550 -0.005 0.000 0.333 216 Y C 0.355 176.224 175.900 -0.052 0.000 0.958 216 Y CA -0.802 57.270 58.100 -0.046 0.000 1.167 216 Y CB 1.768 40.198 38.460 -0.051 0.000 1.151 216 Y HN 0.362 nan 8.280 nan 0.000 0.470 217 T N -1.356 113.255 114.554 0.095 0.000 2.907 217 T HA 0.597 4.944 4.350 -0.005 0.000 0.292 217 T C 0.665 175.383 174.700 0.030 0.000 1.043 217 T CA -0.559 61.562 62.100 0.035 0.000 1.003 217 T CB 1.670 70.542 68.868 0.007 0.000 1.084 217 T HN 1.090 nan 8.240 nan 0.000 0.483 218 G N 1.533 110.339 108.800 0.009 0.000 2.273 218 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.280 218 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.280 218 G C 0.056 174.957 174.900 0.001 0.000 1.047 218 G CA 0.043 45.145 45.100 0.004 0.000 0.869 218 G HN 0.996 nan 8.290 nan 0.000 0.502 219 I N 0.232 120.798 120.570 -0.007 0.000 2.556 219 I HA 0.203 4.370 4.170 -0.005 0.000 0.284 219 I C 0.970 177.074 176.117 -0.023 0.000 1.114 219 I CA 0.383 61.669 61.300 -0.023 0.000 1.418 219 I CB 0.528 38.500 38.000 -0.048 0.000 1.394 219 I HN 0.096 nan 8.210 nan 0.000 0.552 220 K N 3.750 124.137 120.400 -0.022 0.000 2.258 220 K HA 0.363 4.680 4.320 -0.005 0.000 0.236 220 K C 1.018 177.606 176.600 -0.019 0.000 1.008 220 K CA -0.641 55.636 56.287 -0.015 0.000 0.869 220 K CB 1.502 33.996 32.500 -0.011 0.000 1.171 220 K HN 0.613 nan 8.250 nan 0.000 0.447 221 S N 0.793 116.486 115.700 -0.011 0.000 2.387 221 S HA -0.225 4.242 4.470 -0.005 0.000 0.230 221 S C 1.299 175.890 174.600 -0.015 0.000 1.035 221 S CA 1.928 60.123 58.200 -0.010 0.000 1.014 221 S CB -0.575 62.623 63.200 -0.003 0.000 0.836 221 S HN 0.727 nan 8.310 nan 0.000 0.466 222 D N 1.361 121.751 120.400 -0.016 0.000 2.144 222 D HA 0.112 4.750 4.640 -0.005 0.000 0.199 222 D C 1.651 177.934 176.300 -0.030 0.000 0.984 222 D CA 1.458 55.446 54.000 -0.020 0.000 0.834 222 D CB -0.856 39.934 40.800 -0.016 0.000 0.955 222 D HN 0.629 nan 8.370 nan 0.000 0.465 223 G N 0.052 108.830 108.800 -0.037 0.000 4.025 223 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.195 223 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.195 223 G C 0.111 174.977 174.900 -0.055 0.000 1.546 223 G CA 0.229 45.296 45.100 -0.056 0.000 1.007 223 G HN 0.482 nan 8.290 nan 0.000 0.388 224 S N 1.227 116.905 115.700 -0.037 0.000 3.551 224 S HA 0.386 4.853 4.470 -0.005 0.000 0.425 224 S C 0.555 175.146 174.600 -0.015 0.000 1.149 224 S CA 1.902 60.089 58.200 -0.022 0.000 0.912 224 S CB -0.427 62.764 63.200 -0.014 0.000 0.641 224 S HN 2.131 nan 8.310 nan 0.000 0.481 225 G N 4.125 112.927 108.800 0.004 0.000 2.506 225 G HA2 0.401 4.358 3.960 -0.005 0.000 0.292 225 G HA3 0.401 4.358 3.960 -0.005 0.000 0.292 225 G C -1.600 173.332 174.900 0.054 0.000 1.425 225 G CA -0.996 44.120 45.100 0.026 0.000 0.788 225 G HN 0.724 nan 8.290 nan 0.000 0.490 226 K N -0.411 120.022 120.400 0.054 0.000 2.319 226 K HA 0.582 4.899 4.320 -0.005 0.000 0.265 226 K C 0.134 176.792 176.600 0.098 0.000 1.000 226 K CA 0.255 56.574 56.287 0.053 0.000 0.943 226 K CB 1.305 33.819 32.500 0.024 0.000 0.950 226 K HN 0.740 nan 8.250 nan 0.000 0.485 227 A N 2.326 125.181 122.820 0.058 0.000 2.454 227 A HA 0.617 4.934 4.320 -0.005 0.000 0.302 227 A C -1.229 176.307 177.584 -0.081 0.000 1.079 227 A CA -0.646 51.390 52.037 -0.002 0.000 0.731 227 A CB 1.382 20.436 19.000 0.089 0.000 1.299 227 A HN 0.674 nan 8.150 nan 0.000 0.413 228 K N 1.574 121.865 120.400 -0.182 0.000 2.635 228 K HA 0.228 4.545 4.320 -0.005 0.000 0.266 228 K C -1.503 174.996 176.600 -0.168 0.000 1.033 228 K CA -0.095 56.114 56.287 -0.130 0.000 0.919 228 K CB 1.252 33.693 32.500 -0.099 0.000 1.289 228 K HN 0.798 nan 8.250 nan 0.000 0.463 229 E N 3.723 123.854 120.200 -0.114 0.000 2.167 229 E HA 0.222 4.569 4.350 -0.005 0.000 0.284 229 E C -1.029 175.510 176.600 -0.101 0.000 1.016 229 E CA -0.714 55.619 56.400 -0.112 0.000 0.817 229 E CB 1.359 31.019 29.700 -0.066 0.000 1.080 229 E HN 0.297 nan 8.360 nan 0.000 0.397 230 V N 6.978 126.819 119.914 -0.121 0.000 2.333 230 V HA 0.285 4.402 4.120 -0.005 0.000 0.274 230 V C 0.236 176.224 176.094 -0.177 0.000 1.028 230 V CA -0.321 61.900 62.300 -0.131 0.000 0.851 230 V CB 0.610 32.370 31.823 -0.106 0.000 1.000 230 V HN 0.627 nan 8.190 nan 0.000 0.456 231 L N 3.348 124.394 121.223 -0.294 0.000 2.298 231 L HA 0.587 4.924 4.340 -0.005 0.000 0.268 231 L C 0.494 177.139 176.870 -0.375 0.000 1.010 231 L CA -1.081 53.518 54.840 -0.401 0.000 0.812 231 L CB 1.406 43.044 42.059 -0.702 0.000 1.331 231 L HN 0.425 nan 8.230 nan 0.000 0.450 232 K N 0.664 120.880 120.400 -0.307 0.000 2.307 232 K HA 0.181 4.498 4.320 -0.005 0.000 0.285 232 K C 0.635 177.143 176.600 -0.153 0.000 1.073 232 K CA 0.979 57.161 56.287 -0.176 0.000 0.996 232 K CB -0.241 32.202 32.500 -0.095 0.000 0.994 232 K HN 0.836 nan 8.250 nan 0.000 0.452 233 G N 3.348 112.100 108.800 -0.080 0.000 2.213 233 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.236 233 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.236 233 G C -0.649 174.351 174.900 0.167 0.000 0.991 233 G CA 0.507 45.642 45.100 0.058 0.000 0.629 233 G HN 0.780 nan 8.290 nan 0.000 0.517 234 Y N -2.938 117.353 120.300 -0.014 0.000 2.677 234 Y HA 0.744 5.291 4.550 -0.005 0.000 0.334 234 Y C -1.124 174.768 175.900 -0.014 0.000 1.196 234 Y CA -1.144 56.948 58.100 -0.014 0.000 1.059 234 Y CB 1.122 39.575 38.460 -0.012 0.000 1.315 234 Y HN 0.756 nan 8.280 nan 0.000 0.455 235 V N 3.471 123.477 119.914 0.154 0.000 2.680 235 V HA 0.675 4.792 4.120 -0.005 0.000 0.309 235 V C -1.244 174.936 176.094 0.143 0.000 1.052 235 V CA -1.057 61.279 62.300 0.060 0.000 0.908 235 V CB 1.816 33.645 31.823 0.009 0.000 1.001 235 V HN 0.791 nan 8.190 nan 0.000 0.431 236 L N 5.363 126.645 121.223 0.099 0.000 2.317 236 L HA 0.671 5.008 4.340 -0.005 0.000 0.281 236 L C -0.248 176.641 176.870 0.031 0.000 1.024 236 L CA -0.394 54.503 54.840 0.096 0.000 0.810 236 L CB 1.878 44.008 42.059 0.118 0.000 1.240 236 L HN 0.630 nan 8.230 nan 0.000 0.427 237 E N 0.530 120.745 120.200 0.025 0.000 2.281 237 E HA 0.843 5.191 4.350 -0.005 0.000 0.262 237 E C -0.210 176.393 176.600 0.006 0.000 0.933 237 E CA -0.377 56.026 56.400 0.005 0.000 0.809 237 E CB 2.481 32.184 29.700 0.005 0.000 1.242 237 E HN 0.717 nan 8.360 nan 0.000 0.418 238 G N -0.150 108.652 108.800 0.004 0.000 2.392 238 G HA2 0.363 4.320 3.960 -0.005 0.000 0.260 238 G HA3 0.363 4.320 3.960 -0.005 0.000 0.260 238 G C -1.227 173.686 174.900 0.023 0.000 1.226 238 G CA -0.093 45.014 45.100 0.011 0.000 0.913 238 G HN 0.621 nan 8.290 nan 0.000 0.483 239 T N -2.034 112.540 114.554 0.034 0.000 2.909 239 T HA 0.680 5.027 4.350 -0.005 0.000 0.299 239 T C -1.271 173.472 174.700 0.072 0.000 1.073 239 T CA -0.559 61.568 62.100 0.045 0.000 0.999 239 T CB 2.006 70.887 68.868 0.020 0.000 1.098 239 T HN 1.332 nan 8.240 nan 0.000 0.477 240 L N 2.970 124.240 121.223 0.079 0.000 2.296 240 L HA 0.779 5.116 4.340 -0.005 0.000 0.286 240 L C 0.205 177.067 176.870 -0.012 0.000 1.023 240 L CA 0.152 55.016 54.840 0.040 0.000 0.812 240 L CB 1.612 43.674 42.059 0.005 0.000 1.223 240 L HN 1.163 nan 8.230 nan 0.000 0.421 241 T N 1.286 115.821 114.554 -0.031 0.000 2.910 241 T HA 0.671 5.018 4.350 -0.005 0.000 0.287 241 T C 0.918 175.584 174.700 -0.058 0.000 1.050 241 T CA -0.259 61.818 62.100 -0.037 0.000 1.011 241 T CB 1.425 70.278 68.868 -0.025 0.000 1.195 241 T HN 0.644 nan 8.240 nan 0.000 0.540 242 A N -0.189 122.601 122.820 -0.051 0.000 2.121 242 A HA 0.021 4.338 4.320 -0.005 0.000 0.218 242 A C 2.117 179.671 177.584 -0.049 0.000 1.154 242 A CA 1.707 53.711 52.037 -0.055 0.000 0.679 242 A CB -0.988 17.986 19.000 -0.043 0.000 0.795 242 A HN 0.890 nan 8.150 nan 0.000 0.458 243 E N 0.613 120.788 120.200 -0.041 0.000 2.008 243 E HA -0.053 4.294 4.350 -0.005 0.000 0.191 243 E C 1.011 177.587 176.600 -0.041 0.000 0.986 243 E CA 1.703 58.082 56.400 -0.036 0.000 0.807 243 E CB -0.004 29.678 29.700 -0.029 0.000 0.766 243 E HN 0.638 nan 8.360 nan 0.000 0.450 244 K N -2.560 117.816 120.400 -0.041 0.000 2.522 244 K HA 0.248 4.565 4.320 -0.005 0.000 0.270 244 K C -1.151 175.435 176.600 -0.023 0.000 0.926 244 K CA -0.603 55.660 56.287 -0.040 0.000 0.730 244 K CB 0.254 32.732 32.500 -0.036 0.000 1.418 244 K HN -0.065 nan 8.250 nan 0.000 0.337 245 T N 1.952 116.510 114.554 0.006 0.000 2.794 245 T HA 0.476 4.823 4.350 -0.005 0.000 0.280 245 T C -0.811 173.900 174.700 0.018 0.000 0.987 245 T CA -0.416 61.722 62.100 0.063 0.000 0.993 245 T CB 1.026 70.000 68.868 0.175 0.000 0.939 245 T HN 0.557 nan 8.240 nan 0.000 0.449 246 T N 1.806 116.370 114.554 0.016 0.000 2.847 246 T HA 0.661 5.008 4.350 -0.005 0.000 0.291 246 T C -0.592 174.105 174.700 -0.005 0.000 0.998 246 T CA -0.855 61.236 62.100 -0.014 0.000 0.967 246 T CB 0.136 68.992 68.868 -0.020 0.000 0.954 246 T HN 0.347 nan 8.240 nan 0.000 0.441 247 L N 3.368 124.582 121.223 -0.015 0.000 2.296 247 L HA 0.742 5.079 4.340 -0.005 0.000 0.286 247 L C -0.424 176.445 176.870 -0.002 0.000 1.023 247 L CA -1.204 53.635 54.840 -0.002 0.000 0.812 247 L CB 1.861 43.925 42.059 0.007 0.000 1.223 247 L HN 0.451 nan 8.230 nan 0.000 0.421 248 V N 3.976 123.894 119.914 0.006 0.000 2.513 248 V HA 0.521 4.638 4.120 -0.005 0.000 0.299 248 V C -0.186 175.917 176.094 0.016 0.000 1.035 248 V CA -0.660 61.643 62.300 0.004 0.000 0.889 248 V CB 2.355 34.178 31.823 -0.001 0.000 0.988 248 V HN 0.429 nan 8.190 nan 0.000 0.440 249 V N 4.933 124.857 119.914 0.016 0.000 2.531 249 V HA 0.504 4.621 4.120 -0.005 0.000 0.301 249 V C -0.359 175.738 176.094 0.006 0.000 1.034 249 V CA -0.939 61.369 62.300 0.013 0.000 0.865 249 V CB 1.843 33.675 31.823 0.016 0.000 0.995 249 V HN 0.884 nan 8.190 nan 0.000 0.424 250 K N 3.338 123.739 120.400 0.001 0.000 2.221 250 K HA 0.758 5.075 4.320 -0.005 0.000 0.258 250 K C -0.869 175.728 176.600 -0.004 0.000 0.944 250 K CA -0.763 55.524 56.287 -0.001 0.000 0.823 250 K CB 2.408 34.908 32.500 -0.001 0.000 1.113 250 K HN 0.584 nan 8.250 nan 0.000 0.431 251 E N 1.931 122.129 120.200 -0.003 0.000 2.409 251 E HA 0.315 4.662 4.350 -0.005 0.000 0.259 251 E C 0.298 176.896 176.600 -0.003 0.000 0.932 251 E CA 0.221 56.618 56.400 -0.005 0.000 0.809 251 E CB 0.721 30.417 29.700 -0.007 0.000 1.341 251 E HN 0.717 nan 8.360 nan 0.000 0.405 252 G N 3.376 112.174 108.800 -0.003 0.000 2.629 252 G HA2 -0.458 3.500 3.960 -0.005 0.000 0.313 252 G HA3 -0.458 3.500 3.960 -0.005 0.000 0.313 252 G C 1.168 176.068 174.900 -0.001 0.000 1.217 252 G CA 1.233 46.331 45.100 -0.002 0.000 0.994 252 G HN 1.009 nan 8.290 nan 0.000 0.549 253 T N -1.043 113.511 114.554 0.000 0.000 3.035 253 T HA 0.339 4.686 4.350 -0.005 0.000 0.268 253 T C 1.188 175.889 174.700 0.002 0.000 1.109 253 T CA 1.380 63.480 62.100 0.001 0.000 1.119 253 T CB -0.102 68.767 68.868 0.001 0.000 0.900 253 T HN 0.982 nan 8.240 nan 0.000 0.503 254 V N 1.674 121.589 119.914 0.003 0.000 2.567 254 V HA 0.482 4.599 4.120 -0.005 0.000 0.289 254 V C 0.155 176.252 176.094 0.004 0.000 1.049 254 V CA -0.556 61.747 62.300 0.005 0.000 0.969 254 V CB 1.463 33.291 31.823 0.009 0.000 0.995 254 V HN 0.328 nan 8.190 nan 0.000 0.471 255 T N 5.685 120.242 114.554 0.005 0.000 2.890 255 T HA 0.399 4.747 4.350 -0.005 0.000 0.295 255 T C -0.840 173.862 174.700 0.004 0.000 0.993 255 T CA -0.291 61.810 62.100 0.002 0.000 0.979 255 T CB 0.968 69.834 68.868 -0.003 0.000 0.967 255 T HN 0.397 nan 8.240 nan 0.000 0.441 256 L N 3.391 124.620 121.223 0.011 0.000 2.272 256 L HA 0.618 4.955 4.340 -0.005 0.000 0.289 256 L C -0.506 176.363 176.870 -0.003 0.000 1.032 256 L CA -0.276 54.575 54.840 0.017 0.000 0.810 256 L CB 1.309 43.399 42.059 0.052 0.000 1.205 256 L HN 0.586 nan 8.230 nan 0.000 0.422 257 S N 5.235 120.910 115.700 -0.041 0.000 2.596 257 S HA 0.336 4.803 4.470 -0.005 0.000 0.318 257 S C -0.361 174.151 174.600 -0.147 0.000 1.097 257 S CA -0.595 57.562 58.200 -0.072 0.000 1.080 257 S CB 1.458 64.614 63.200 -0.073 0.000 0.991 257 S HN 0.475 nan 8.310 nan 0.000 0.471 258 K N 3.854 124.174 120.400 -0.133 0.000 2.266 258 K HA 0.212 4.529 4.320 -0.005 0.000 0.274 258 K C -0.864 175.625 176.600 -0.184 0.000 1.090 258 K CA -0.469 55.684 56.287 -0.224 0.000 0.925 258 K CB 0.168 32.590 32.500 -0.131 0.000 1.225 258 K HN 0.491 nan 8.250 nan 0.000 0.458 259 N N 5.292 123.845 118.700 -0.245 0.000 2.434 259 N HA 0.216 4.954 4.740 -0.005 0.000 0.272 259 N C -0.466 174.960 175.510 -0.141 0.000 1.040 259 N CA -0.284 52.666 53.050 -0.167 0.000 0.956 259 N CB 1.093 39.474 38.487 -0.176 0.000 1.108 259 N HN 0.456 nan 8.380 nan 0.000 0.481 260 I N 1.597 122.128 120.570 -0.064 0.000 2.330 260 I HA 0.150 4.317 4.170 -0.005 0.000 0.289 260 I C 1.090 177.196 176.117 -0.018 0.000 1.001 260 I CA -0.643 60.641 61.300 -0.027 0.000 1.193 260 I CB 0.523 38.542 38.000 0.031 0.000 1.345 260 I HN 0.364 nan 8.210 nan 0.000 0.461 261 S N 6.336 122.022 115.700 -0.023 0.000 2.645 261 S HA 0.326 4.793 4.470 -0.005 0.000 0.266 261 S C 1.054 175.644 174.600 -0.016 0.000 1.258 261 S CA -0.636 57.551 58.200 -0.022 0.000 0.990 261 S CB 1.468 64.658 63.200 -0.018 0.000 0.967 261 S HN 0.471 nan 8.310 nan 0.000 0.556 262 K N 0.969 121.355 120.400 -0.023 0.000 2.280 262 K HA -0.076 4.241 4.320 -0.005 0.000 0.202 262 K C 2.317 178.908 176.600 -0.014 0.000 1.047 262 K CA 1.411 57.681 56.287 -0.027 0.000 0.942 262 K CB -0.840 31.641 32.500 -0.031 0.000 0.739 262 K HN 0.822 nan 8.250 nan 0.000 0.457 263 S N -0.709 114.989 115.700 -0.004 0.000 2.489 263 S HA 0.032 4.499 4.470 -0.005 0.000 0.228 263 S C 1.456 176.063 174.600 0.012 0.000 0.995 263 S CA 0.994 59.197 58.200 0.005 0.000 0.934 263 S CB 0.060 63.266 63.200 0.010 0.000 0.771 263 S HN 0.406 nan 8.310 nan 0.000 0.522 264 G N 0.887 109.695 108.800 0.013 0.000 2.159 264 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.227 264 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.227 264 G C -0.197 174.720 174.900 0.028 0.000 0.986 264 G CA 0.148 45.262 45.100 0.024 0.000 0.651 264 G HN 0.934 nan 8.290 nan 0.000 0.523 265 E N 0.661 120.876 120.200 0.026 0.000 2.301 265 E HA 0.573 4.920 4.350 -0.005 0.000 0.275 265 E C 0.252 176.866 176.600 0.023 0.000 1.030 265 E CA -0.715 55.712 56.400 0.044 0.000 0.852 265 E CB 1.528 31.262 29.700 0.056 0.000 1.060 265 E HN 0.251 nan 8.360 nan 0.000 0.401 266 V N 3.888 123.830 119.914 0.047 0.000 2.509 266 V HA 0.403 4.521 4.120 -0.005 0.000 0.284 266 V C -0.501 175.506 176.094 -0.144 0.000 1.047 266 V CA -0.401 61.869 62.300 -0.050 0.000 0.952 266 V CB 1.399 33.216 31.823 -0.010 0.000 0.988 266 V HN 0.805 nan 8.190 nan 0.000 0.469 267 S N 3.234 118.613 115.700 -0.535 0.000 2.619 267 S HA 0.652 5.119 4.470 -0.005 0.000 0.280 267 S C -0.769 173.059 174.600 -1.286 0.000 1.150 267 S CA -0.611 56.943 58.200 -1.078 0.000 0.978 267 S CB 1.823 64.713 63.200 -0.517 0.000 1.041 267 S HN 0.387 nan 8.310 nan 0.000 0.485 268 V N 2.528 121.259 119.914 -1.972 0.000 2.667 268 V HA 0.690 4.807 4.120 -0.005 0.000 0.308 268 V C -0.160 175.610 176.094 -0.540 0.000 1.048 268 V CA -0.510 61.148 62.300 -1.071 0.000 0.928 268 V CB 1.812 32.981 31.823 -1.091 0.000 1.004 268 V HN 0.907 nan 8.190 nan 0.000 0.444 269 E N 3.324 123.358 120.200 -0.277 0.000 2.321 269 E HA 0.484 4.831 4.350 -0.005 0.000 0.278 269 E C -2.185 174.385 176.600 -0.051 0.000 0.902 269 E CA -0.612 55.710 56.400 -0.130 0.000 0.758 269 E CB 2.694 32.308 29.700 -0.142 0.000 1.213 269 E HN 0.631 nan 8.360 nan 0.000 0.426 270 L N 4.051 125.270 121.223 -0.006 0.000 2.362 270 L HA 0.554 4.891 4.340 -0.005 0.000 0.275 270 L C -1.253 175.621 176.870 0.008 0.000 0.998 270 L CA -0.577 54.271 54.840 0.014 0.000 0.820 270 L CB 1.523 43.607 42.059 0.042 0.000 1.270 270 L HN 0.457 nan 8.230 nan 0.000 0.415 271 N N 2.299 121.002 118.700 0.004 0.000 2.346 271 N HA 0.339 5.076 4.740 -0.005 0.000 0.289 271 N C -1.868 173.645 175.510 0.005 0.000 1.027 271 N CA -0.477 52.574 53.050 0.002 0.000 0.864 271 N CB 1.703 40.188 38.487 -0.004 0.000 1.370 271 N HN 0.456 nan 8.380 nan 0.000 0.481 272 D N 1.391 121.794 120.400 0.005 0.000 2.425 272 D HA 0.175 4.812 4.640 -0.005 0.000 0.240 272 D C 0.029 176.330 176.300 0.003 0.000 1.080 272 D CA -0.277 53.726 54.000 0.005 0.000 0.836 272 D CB 1.231 42.035 40.800 0.007 0.000 1.125 272 D HN 0.587 nan 8.370 nan 0.000 0.525 273 T N 0.578 115.133 114.554 0.001 0.000 3.500 273 T HA 0.160 4.507 4.350 -0.005 0.000 0.244 273 T C 0.196 174.896 174.700 0.001 0.000 0.962 273 T CA -0.580 61.520 62.100 0.000 0.000 0.932 273 T CB -0.234 68.634 68.868 -0.000 0.000 1.096 273 T HN 0.119 nan 8.240 nan 0.000 0.617 274 D N 0.297 120.698 120.400 0.001 0.000 2.217 274 D HA 0.533 5.170 4.640 -0.005 0.000 0.248 274 D C 0.992 177.293 176.300 0.001 0.000 1.008 274 D CA -0.429 53.572 54.000 0.001 0.000 0.914 274 D CB 2.076 42.877 40.800 0.002 0.000 1.182 274 D HN 0.204 nan 8.370 nan 0.000 0.451 275 S N -0.270 115.431 115.700 0.001 0.000 2.631 275 S HA 0.157 4.624 4.470 -0.005 0.000 0.246 275 S C 0.219 174.819 174.600 -0.000 0.000 1.068 275 S CA -0.329 57.871 58.200 0.000 0.000 0.995 275 S CB -0.080 63.120 63.200 -0.000 0.000 0.944 275 S HN 0.284 nan 8.310 nan 0.000 0.529 276 S N 1.758 117.458 115.700 -0.000 0.000 2.566 276 S HA 0.592 5.059 4.470 -0.005 0.000 0.280 276 S C 1.277 175.877 174.600 -0.000 0.000 1.343 276 S CA 0.027 58.227 58.200 -0.000 0.000 1.036 276 S CB 1.043 64.243 63.200 -0.000 0.000 0.866 276 S HN 0.703 nan 8.310 nan 0.000 0.526 277 A N 1.926 124.745 122.820 -0.001 0.000 1.920 277 A HA 0.457 4.774 4.320 -0.005 0.000 0.209 277 A C 2.164 179.746 177.584 -0.002 0.000 1.229 277 A CA 0.656 52.692 52.037 -0.002 0.000 0.671 277 A CB -1.267 17.732 19.000 -0.002 0.000 0.886 277 A HN 0.949 nan 8.150 nan 0.000 0.461 278 A N -0.032 122.787 122.820 -0.002 0.000 2.093 278 A HA -0.125 4.192 4.320 -0.005 0.000 0.222 278 A C 2.114 179.698 177.584 -0.001 0.000 1.162 278 A CA 2.717 54.753 52.037 -0.002 0.000 0.655 278 A CB -0.856 18.143 19.000 -0.001 0.000 0.805 278 A HN 0.796 nan 8.150 nan 0.000 0.461 279 T N -3.722 110.832 114.554 -0.000 0.000 2.989 279 T HA 0.213 4.560 4.350 -0.005 0.000 0.250 279 T C 0.707 175.408 174.700 0.002 0.000 0.981 279 T CA 0.346 62.447 62.100 0.001 0.000 0.980 279 T CB -0.258 68.611 68.868 0.001 0.000 1.133 279 T HN 0.388 nan 8.240 nan 0.000 0.489 280 K N 2.391 122.792 120.400 0.002 0.000 2.448 280 K HA 0.209 4.526 4.320 -0.005 0.000 0.278 280 K C -0.852 175.751 176.600 0.005 0.000 1.009 280 K CA -0.047 56.242 56.287 0.003 0.000 0.995 280 K CB 0.397 32.898 32.500 0.002 0.000 0.917 280 K HN 0.001 nan 8.250 nan 0.000 0.481 281 K N 1.991 122.396 120.400 0.008 0.000 2.098 281 K HA 0.430 4.747 4.320 -0.005 0.000 0.258 281 K C -0.827 175.782 176.600 0.015 0.000 0.973 281 K CA -0.516 55.779 56.287 0.013 0.000 0.898 281 K CB 2.165 34.676 32.500 0.019 0.000 1.057 281 K HN 0.603 nan 8.250 nan 0.000 0.447 282 T N 0.005 114.571 114.554 0.020 0.000 2.942 282 T HA 0.760 5.107 4.350 -0.005 0.000 0.327 282 T C -1.842 172.879 174.700 0.035 0.000 1.360 282 T CA -0.641 61.472 62.100 0.022 0.000 1.055 282 T CB 1.453 70.328 68.868 0.012 0.000 1.261 282 T HN 0.611 nan 8.240 nan 0.000 0.485 283 A N 1.445 124.294 122.820 0.048 0.000 2.572 283 A HA 0.968 5.285 4.320 -0.005 0.000 0.295 283 A C -1.330 176.310 177.584 0.092 0.000 1.072 283 A CA -0.560 51.523 52.037 0.076 0.000 0.691 283 A CB 1.553 20.615 19.000 0.102 0.000 1.291 283 A HN 1.211 nan 8.150 nan 0.000 0.404 284 A N 1.010 123.899 122.820 0.115 0.000 2.355 284 A HA 0.694 5.011 4.320 -0.005 0.000 0.317 284 A C -0.919 176.798 177.584 0.221 0.000 1.094 284 A CA -0.365 51.752 52.037 0.135 0.000 0.764 284 A CB 0.913 19.958 19.000 0.076 0.000 1.230 284 A HN 1.317 nan 8.150 nan 0.000 0.448 285 W N 4.002 125.310 121.300 0.014 0.000 2.391 285 W HA 0.416 5.073 4.660 -0.005 0.000 0.311 285 W C -1.101 175.426 176.519 0.012 0.000 1.087 285 W CA -0.547 56.803 57.345 0.009 0.000 1.209 285 W CB 1.261 30.707 29.460 -0.023 0.000 1.273 285 W HN 0.730 nan 8.180 nan 0.000 0.482 286 N N 3.190 121.487 118.700 -0.671 0.000 2.511 286 N HA 0.064 4.801 4.740 -0.005 0.000 0.249 286 N C 0.829 175.760 175.510 -0.966 0.000 0.971 286 N CA 0.039 52.733 53.050 -0.593 0.000 0.938 286 N CB 1.469 39.768 38.487 -0.313 0.000 1.131 286 N HN 0.383 nan 8.380 nan 0.000 0.505 287 S N 1.533 116.795 115.700 -0.730 0.000 2.399 287 S HA -0.067 4.400 4.470 -0.005 0.000 0.231 287 S C 1.882 176.338 174.600 -0.241 0.000 1.022 287 S CA 0.966 58.913 58.200 -0.423 0.000 0.983 287 S CB -0.512 62.679 63.200 -0.015 0.000 0.803 287 S HN 0.527 nan 8.310 nan 0.000 0.480 288 G N 1.744 110.424 108.800 -0.199 0.000 2.443 288 G HA2 -0.082 3.876 3.960 -0.005 0.000 0.219 288 G HA3 -0.082 3.876 3.960 -0.005 0.000 0.219 288 G C 1.547 176.371 174.900 -0.127 0.000 1.131 288 G CA 1.361 46.389 45.100 -0.120 0.000 0.775 288 G HN 0.712 nan 8.290 nan 0.000 0.547 289 T N -3.931 110.504 114.554 -0.199 0.000 3.014 289 T HA 0.310 4.657 4.350 -0.005 0.000 0.250 289 T C 1.194 175.788 174.700 -0.176 0.000 1.060 289 T CA 0.970 62.975 62.100 -0.157 0.000 1.040 289 T CB 0.195 68.975 68.868 -0.147 0.000 0.971 289 T HN 0.436 nan 8.240 nan 0.000 0.497 290 S N 0.885 116.370 115.700 -0.358 0.000 3.783 290 S HA -0.133 4.334 4.470 -0.005 0.000 0.360 290 S C -0.227 174.219 174.600 -0.257 0.000 1.006 290 S CA 0.770 58.746 58.200 -0.373 0.000 1.115 290 S CB -1.908 61.338 63.200 0.076 0.000 0.893 290 S HN 0.811 nan 8.310 nan 0.000 0.475 291 T N 2.166 116.407 114.554 -0.521 0.000 2.840 291 T HA 0.551 4.898 4.350 -0.005 0.000 0.287 291 T C -0.586 174.135 174.700 0.034 0.000 0.991 291 T CA -0.473 61.588 62.100 -0.065 0.000 0.964 291 T CB 1.455 70.291 68.868 -0.053 0.000 0.954 291 T HN 0.364 nan 8.240 nan 0.000 0.438 292 L N 4.037 125.526 121.223 0.444 0.000 2.257 292 L HA 0.486 4.823 4.340 -0.005 0.000 0.290 292 L C 0.008 177.044 176.870 0.276 0.000 1.044 292 L CA 0.185 55.298 54.840 0.455 0.000 0.810 292 L CB 0.761 43.169 42.059 0.582 0.000 1.193 292 L HN 0.577 nan 8.230 nan 0.000 0.425 293 T N 6.376 121.051 114.554 0.202 0.000 2.767 293 T HA 0.549 4.896 4.350 -0.005 0.000 0.288 293 T C -0.067 174.708 174.700 0.124 0.000 0.963 293 T CA -0.063 62.137 62.100 0.167 0.000 1.019 293 T CB 0.557 69.501 68.868 0.126 0.000 0.923 293 T HN 0.347 nan 8.240 nan 0.000 0.468 294 I N 2.829 123.465 120.570 0.109 0.000 2.377 294 I HA 0.333 4.500 4.170 -0.005 0.000 0.293 294 I C 0.481 176.607 176.117 0.016 0.000 0.987 294 I CA -0.461 60.880 61.300 0.068 0.000 1.185 294 I CB 1.768 39.814 38.000 0.076 0.000 1.341 294 I HN 0.506 nan 8.210 nan 0.000 0.455 295 T N 5.404 119.957 114.554 -0.002 0.000 2.859 295 T HA 0.615 4.962 4.350 -0.005 0.000 0.281 295 T C -0.429 174.262 174.700 -0.015 0.000 1.005 295 T CA -0.541 61.539 62.100 -0.034 0.000 1.025 295 T CB 1.818 70.662 68.868 -0.040 0.000 0.977 295 T HN 0.194 nan 8.240 nan 0.000 0.458 296 V N 3.706 123.607 119.914 -0.021 0.000 2.588 296 V HA 0.460 4.577 4.120 -0.005 0.000 0.304 296 V C 0.345 176.429 176.094 -0.017 0.000 1.042 296 V CA -0.985 61.308 62.300 -0.011 0.000 0.877 296 V CB 1.499 33.321 31.823 -0.002 0.000 0.996 296 V HN 0.995 nan 8.190 nan 0.000 0.425 297 N N 3.904 122.596 118.700 -0.013 0.000 2.714 297 N HA -0.239 4.498 4.740 -0.005 0.000 0.253 297 N C 0.969 176.466 175.510 -0.021 0.000 1.024 297 N CA 1.664 54.706 53.050 -0.014 0.000 0.726 297 N CB -0.678 37.803 38.487 -0.010 0.000 0.908 297 N HN 1.691 nan 8.380 nan 0.000 0.542 298 S N -3.418 112.267 115.700 -0.025 0.000 2.981 298 S HA -0.313 4.154 4.470 -0.005 0.000 0.274 298 S C -0.016 174.553 174.600 -0.051 0.000 1.297 298 S CA 1.891 60.072 58.200 -0.033 0.000 1.266 298 S CB -1.518 61.667 63.200 -0.025 0.000 1.542 298 S HN 0.698 nan 8.310 nan 0.000 0.674 299 K N 1.564 121.929 120.400 -0.059 0.000 2.292 299 K HA 0.442 4.759 4.320 -0.005 0.000 0.257 299 K C -0.419 176.098 176.600 -0.138 0.000 0.940 299 K CA -0.858 55.375 56.287 -0.090 0.000 0.811 299 K CB 1.254 33.718 32.500 -0.060 0.000 1.120 299 K HN 0.250 nan 8.250 nan 0.000 0.428 300 K N 1.713 121.954 120.400 -0.265 0.000 2.447 300 K HA -0.039 4.278 4.320 -0.005 0.000 0.281 300 K C 0.979 177.386 176.600 -0.322 0.000 1.031 300 K CA 0.286 56.308 56.287 -0.441 0.000 1.019 300 K CB 0.523 32.413 32.500 -1.016 0.000 0.918 300 K HN 0.741 nan 8.250 nan 0.000 0.476 301 T N 0.025 114.529 114.554 -0.084 0.000 3.045 301 T HA -0.004 4.343 4.350 -0.005 0.000 0.239 301 T C 0.478 175.329 174.700 0.253 0.000 1.008 301 T CA 0.153 62.300 62.100 0.078 0.000 1.143 301 T CB 0.214 69.110 68.868 0.047 0.000 0.894 301 T HN 0.595 nan 8.240 nan 0.000 0.451 302 K N 0.464 121.030 120.400 0.277 0.000 2.579 302 K HA 0.511 4.828 4.320 -0.005 0.000 0.284 302 K C -2.508 174.266 176.600 0.290 0.000 0.990 302 K CA -0.607 55.850 56.287 0.284 0.000 0.880 302 K CB 1.542 34.116 32.500 0.123 0.000 1.488 302 K HN -0.096 nan 8.250 nan 0.000 0.425 303 D N 0.950 121.453 120.400 0.172 0.000 2.217 303 D HA 0.437 5.074 4.640 -0.005 0.000 0.243 303 D C -1.000 175.348 176.300 0.079 0.000 1.054 303 D CA -0.413 53.670 54.000 0.138 0.000 0.838 303 D CB 1.219 42.054 40.800 0.058 0.000 1.162 303 D HN 0.278 nan 8.370 nan 0.000 0.472 304 L N 2.891 124.189 121.223 0.125 0.000 2.276 304 L HA 0.356 4.693 4.340 -0.005 0.000 0.286 304 L C -0.466 176.474 176.870 0.116 0.000 1.024 304 L CA -0.707 54.168 54.840 0.059 0.000 0.826 304 L CB 1.508 43.636 42.059 0.114 0.000 1.211 304 L HN 0.133 nan 8.230 nan 0.000 0.422 305 V N 3.953 123.858 119.914 -0.016 0.000 2.481 305 V HA 0.424 4.541 4.120 -0.005 0.000 0.286 305 V C -0.444 175.619 176.094 -0.051 0.000 1.042 305 V CA -0.469 61.876 62.300 0.076 0.000 0.928 305 V CB 1.316 33.157 31.823 0.031 0.000 0.986 305 V HN 0.348 nan 8.190 nan 0.000 0.462 306 F N 2.694 122.734 119.950 0.151 0.000 2.382 306 F HA 0.482 5.006 4.527 -0.005 0.000 0.361 306 F C 0.852 176.724 175.800 0.120 0.000 1.109 306 F CA -0.641 57.455 58.000 0.159 0.000 1.031 306 F CB 1.543 40.684 39.000 0.235 0.000 1.234 306 F HN 0.577 nan 8.300 nan 0.000 0.445 307 T N -1.336 113.333 114.554 0.193 0.000 2.847 307 T HA 0.270 4.617 4.350 -0.005 0.000 0.279 307 T C 1.179 175.948 174.700 0.115 0.000 0.984 307 T CA -0.860 61.314 62.100 0.122 0.000 0.988 307 T CB 1.263 70.168 68.868 0.062 0.000 1.040 307 T HN 0.704 nan 8.240 nan 0.000 0.528 308 K N 0.179 120.627 120.400 0.080 0.000 2.283 308 K HA -0.032 4.285 4.320 -0.005 0.000 0.202 308 K C 1.341 177.970 176.600 0.048 0.000 1.048 308 K CA 1.100 57.425 56.287 0.063 0.000 0.948 308 K CB -0.068 32.459 32.500 0.045 0.000 0.742 308 K HN 0.612 nan 8.250 nan 0.000 0.458 309 E N 1.301 121.525 120.200 0.041 0.000 2.403 309 E HA 0.009 4.356 4.350 -0.005 0.000 0.187 309 E C -0.752 175.865 176.600 0.028 0.000 1.073 309 E CA -0.164 56.251 56.400 0.026 0.000 0.888 309 E CB -0.363 29.347 29.700 0.015 0.000 1.035 309 E HN 0.407 nan 8.360 nan 0.000 0.471 310 N N 1.426 120.159 118.700 0.054 0.000 2.716 310 N HA -0.177 4.560 4.740 -0.005 0.000 0.250 310 N C -0.525 175.012 175.510 0.045 0.000 1.033 310 N CA 1.244 54.335 53.050 0.067 0.000 0.727 310 N CB -1.128 37.383 38.487 0.040 0.000 0.950 310 N HN 0.279 nan 8.380 nan 0.000 0.541 311 T N -2.754 111.831 114.554 0.051 0.000 2.950 311 T HA 0.756 5.103 4.350 -0.005 0.000 0.288 311 T C 0.199 174.914 174.700 0.026 0.000 1.035 311 T CA -0.983 61.143 62.100 0.044 0.000 1.028 311 T CB 1.911 70.795 68.868 0.027 0.000 1.109 311 T HN 0.146 nan 8.240 nan 0.000 0.514 312 I N 2.155 122.717 120.570 -0.012 0.000 2.412 312 I HA 0.493 4.660 4.170 -0.005 0.000 0.296 312 I C 0.489 176.513 176.117 -0.156 0.000 0.987 312 I CA -0.839 60.318 61.300 -0.238 0.000 1.180 312 I CB 2.055 39.822 38.000 -0.388 0.000 1.340 312 I HN 0.964 nan 8.210 nan 0.000 0.455 313 T N 2.683 117.132 114.554 -0.174 0.000 2.907 313 T HA 0.673 5.020 4.350 -0.005 0.000 0.292 313 T C -0.887 173.749 174.700 -0.107 0.000 1.043 313 T CA -0.783 61.255 62.100 -0.104 0.000 1.003 313 T CB 2.264 71.097 68.868 -0.058 0.000 1.084 313 T HN 0.321 nan 8.240 nan 0.000 0.483 314 V N 1.638 121.506 119.914 -0.076 0.000 2.628 314 V HA 0.751 4.868 4.120 -0.005 0.000 0.306 314 V C -1.080 174.986 176.094 -0.047 0.000 1.045 314 V CA -0.509 61.759 62.300 -0.054 0.000 0.905 314 V CB 1.711 33.506 31.823 -0.047 0.000 0.997 314 V HN 1.158 nan 8.190 nan 0.000 0.436 315 Q N 3.643 123.416 119.800 -0.046 0.000 2.340 315 Q HA 0.462 4.799 4.340 -0.005 0.000 0.276 315 Q C -1.579 174.374 176.000 -0.078 0.000 1.048 315 Q CA -0.823 54.937 55.803 -0.072 0.000 0.832 315 Q CB 2.258 30.931 28.738 -0.108 0.000 1.373 315 Q HN 0.717 nan 8.270 nan 0.000 0.409 316 Q N 1.526 121.287 119.800 -0.066 0.000 2.260 316 Q HA 0.295 4.632 4.340 -0.005 0.000 0.238 316 Q C -0.895 175.048 176.000 -0.094 0.000 0.948 316 Q CA 0.083 55.878 55.803 -0.013 0.000 0.895 316 Q CB 0.651 29.396 28.738 0.013 0.000 1.218 316 Q HN 0.547 nan 8.270 nan 0.000 0.470 317 Y N 0.459 120.760 120.300 0.001 0.000 2.408 317 Y HA 0.055 4.602 4.550 -0.005 0.000 0.324 317 Y C 1.038 176.938 175.900 -0.000 0.000 1.302 317 Y CA -0.424 57.677 58.100 0.001 0.000 1.384 317 Y CB 0.631 39.093 38.460 0.003 0.000 1.367 317 Y HN 0.617 nan 8.280 nan 0.000 0.525 318 D N -1.250 119.268 120.400 0.196 0.000 2.398 318 D HA 0.042 4.679 4.640 -0.005 0.000 0.264 318 D C 0.969 177.326 176.300 0.096 0.000 1.263 318 D CA -0.066 53.997 54.000 0.106 0.000 1.037 318 D CB 0.249 41.097 40.800 0.080 0.000 1.101 318 D HN 0.429 nan 8.370 nan 0.000 0.551 319 S N -0.567 115.167 115.700 0.057 0.000 2.354 319 S HA -0.172 4.295 4.470 -0.005 0.000 0.219 319 S C 1.609 176.227 174.600 0.031 0.000 1.035 319 S CA 1.305 59.528 58.200 0.038 0.000 1.037 319 S CB -0.543 62.672 63.200 0.025 0.000 0.956 319 S HN 0.452 nan 8.310 nan 0.000 0.428 320 N N 0.640 119.358 118.700 0.030 0.000 2.104 320 N HA -0.070 4.667 4.740 -0.005 0.000 0.190 320 N C 1.422 176.928 175.510 -0.006 0.000 1.024 320 N CA 1.380 54.437 53.050 0.013 0.000 0.853 320 N CB -0.606 37.892 38.487 0.018 0.000 1.008 320 N HN 0.596 nan 8.380 nan 0.000 0.424 321 G N -1.619 107.192 108.800 0.018 0.000 2.134 321 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.209 321 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.209 321 G C 0.878 175.735 174.900 -0.072 0.000 0.993 321 G CA 0.735 45.781 45.100 -0.090 0.000 0.669 321 G HN 0.380 nan 8.290 nan 0.000 0.519 322 T N -0.064 114.542 114.554 0.086 0.000 2.814 322 T HA 0.205 4.553 4.350 -0.005 0.000 0.254 322 T C 1.171 176.025 174.700 0.257 0.000 1.037 322 T CA 1.533 63.699 62.100 0.109 0.000 1.143 322 T CB 0.060 68.971 68.868 0.070 0.000 0.866 322 T HN 0.902 nan 8.240 nan 0.000 0.431 323 K N 0.601 121.165 120.400 0.272 0.000 2.281 323 K HA 0.656 4.973 4.320 -0.005 0.000 0.242 323 K C -1.137 175.454 176.600 -0.014 0.000 0.971 323 K CA -0.886 55.495 56.287 0.157 0.000 0.834 323 K CB 1.538 34.071 32.500 0.056 0.000 1.181 323 K HN 0.028 nan 8.250 nan 0.000 0.435 324 L N 1.777 122.825 121.223 -0.292 0.000 2.395 324 L HA 0.263 4.600 4.340 -0.005 0.000 0.269 324 L C -0.128 176.625 176.870 -0.196 0.000 1.133 324 L CA -0.125 54.439 54.840 -0.460 0.000 0.812 324 L CB 1.022 42.810 42.059 -0.452 0.000 1.125 324 L HN 0.817 nan 8.230 nan 0.000 0.452 325 E N 0.475 120.581 120.200 -0.157 0.000 2.423 325 E HA 0.767 5.114 4.350 -0.005 0.000 0.269 325 E C 0.190 176.747 176.600 -0.071 0.000 0.948 325 E CA -0.527 55.824 56.400 -0.082 0.000 0.802 325 E CB 1.278 30.953 29.700 -0.041 0.000 1.339 325 E HN 0.635 nan 8.360 nan 0.000 0.445 326 G N 0.686 109.457 108.800 -0.048 0.000 2.556 326 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.283 326 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.283 326 G C -0.176 174.697 174.900 -0.045 0.000 1.177 326 G CA 0.144 45.221 45.100 -0.039 0.000 0.978 326 G HN 0.707 nan 8.290 nan 0.000 0.554 327 S N -0.403 115.271 115.700 -0.043 0.000 2.540 327 S HA 0.744 5.211 4.470 -0.005 0.000 0.275 327 S C 0.380 174.952 174.600 -0.045 0.000 1.123 327 S CA 0.469 58.644 58.200 -0.042 0.000 0.907 327 S CB 1.574 64.756 63.200 -0.030 0.000 1.081 327 S HN 1.934 nan 8.310 nan 0.000 0.476 328 A N 2.093 124.884 122.820 -0.047 0.000 2.483 328 A HA 0.522 4.839 4.320 -0.005 0.000 0.238 328 A C -0.379 177.183 177.584 -0.037 0.000 1.070 328 A CA -0.064 51.945 52.037 -0.047 0.000 0.770 328 A CB 0.001 18.974 19.000 -0.045 0.000 1.008 328 A HN 0.673 nan 8.150 nan 0.000 0.497 329 V N 2.673 122.564 119.914 -0.038 0.000 2.444 329 V HA 0.274 4.391 4.120 -0.005 0.000 0.294 329 V C 0.309 176.382 176.094 -0.035 0.000 1.022 329 V CA -0.699 61.582 62.300 -0.032 0.000 0.850 329 V CB 1.316 33.121 31.823 -0.030 0.000 0.992 329 V HN 1.037 nan 8.190 nan 0.000 0.426 330 E N 4.322 124.509 120.200 -0.023 0.000 2.415 330 E HA 0.119 4.466 4.350 -0.005 0.000 0.263 330 E C -0.511 176.081 176.600 -0.014 0.000 0.995 330 E CA -0.518 55.873 56.400 -0.015 0.000 0.915 330 E CB 0.633 30.334 29.700 0.003 0.000 0.951 330 E HN 0.486 nan 8.360 nan 0.000 0.449 331 I N 5.203 125.761 120.570 -0.019 0.000 2.452 331 I HA -0.046 4.121 4.170 -0.005 0.000 0.287 331 I C 1.518 177.676 176.117 0.068 0.000 1.079 331 I CA 0.441 61.717 61.300 -0.040 0.000 1.387 331 I CB 0.633 38.553 38.000 -0.134 0.000 1.404 331 I HN 0.707 nan 8.210 nan 0.000 0.522 332 T N 2.973 117.554 114.554 0.046 0.000 2.990 332 T HA 0.173 4.520 4.350 -0.005 0.000 0.250 332 T C 0.487 175.298 174.700 0.185 0.000 1.041 332 T CA -0.112 62.070 62.100 0.136 0.000 1.010 332 T CB 0.298 69.206 68.868 0.067 0.000 1.003 332 T HN 0.598 nan 8.240 nan 0.000 0.499 333 K N 0.012 120.411 120.400 -0.001 0.000 2.443 333 K HA 0.687 5.005 4.320 -0.005 0.000 0.251 333 K C 0.212 176.625 176.600 -0.312 0.000 0.972 333 K CA -1.049 55.215 56.287 -0.039 0.000 0.833 333 K CB 1.794 34.287 32.500 -0.011 0.000 1.317 333 K HN -0.116 nan 8.250 nan 0.000 0.441 334 L N 1.337 122.406 121.223 -0.257 0.000 2.046 334 L HA -0.114 4.223 4.340 -0.005 0.000 0.208 334 L C 0.907 177.662 176.870 -0.192 0.000 1.077 334 L CA 2.112 56.771 54.840 -0.301 0.000 0.747 334 L CB -0.644 41.361 42.059 -0.090 0.000 0.896 334 L HN 0.856 nan 8.230 nan 0.000 0.432 335 D N -0.712 119.620 120.400 -0.114 0.000 2.265 335 D HA -0.195 4.443 4.640 -0.005 0.000 0.208 335 D C 1.868 178.115 176.300 -0.089 0.000 0.977 335 D CA 1.287 55.241 54.000 -0.077 0.000 0.871 335 D CB -0.032 40.740 40.800 -0.046 0.000 0.925 335 D HN 0.548 nan 8.370 nan 0.000 0.485 336 E N -0.100 120.027 120.200 -0.122 0.000 2.216 336 E HA -0.046 4.301 4.350 -0.005 0.000 0.192 336 E C 1.951 178.471 176.600 -0.133 0.000 0.988 336 E CA 0.341 56.671 56.400 -0.117 0.000 0.834 336 E CB 0.111 29.739 29.700 -0.120 0.000 0.772 336 E HN 0.405 nan 8.360 nan 0.000 0.479 337 I N 1.326 121.785 120.570 -0.185 0.000 2.286 337 I HA -0.254 3.913 4.170 -0.005 0.000 0.245 337 I C 2.194 178.261 176.117 -0.083 0.000 1.104 337 I CA 1.106 62.315 61.300 -0.152 0.000 1.397 337 I CB -0.160 37.724 38.000 -0.194 0.000 1.072 337 I HN -0.032 nan 8.210 nan 0.000 0.417 338 K N 0.749 121.102 120.400 -0.077 0.000 2.063 338 K HA -0.167 4.150 4.320 -0.005 0.000 0.208 338 K C 1.847 178.427 176.600 -0.033 0.000 1.048 338 K CA 1.480 57.741 56.287 -0.044 0.000 0.928 338 K CB -0.333 32.142 32.500 -0.041 0.000 0.713 338 K HN 0.298 nan 8.250 nan 0.000 0.442 339 N N 0.932 119.608 118.700 -0.040 0.000 2.244 339 N HA -0.095 4.642 4.740 -0.005 0.000 0.183 339 N C 1.670 177.167 175.510 -0.022 0.000 1.016 339 N CA 1.140 54.173 53.050 -0.029 0.000 0.866 339 N CB -0.239 38.229 38.487 -0.032 0.000 0.980 339 N HN 0.192 nan 8.380 nan 0.000 0.430 340 A N 0.834 123.637 122.820 -0.028 0.000 2.019 340 A HA -0.022 4.296 4.320 -0.005 0.000 0.219 340 A C 2.035 179.620 177.584 0.001 0.000 1.164 340 A CA 0.824 52.852 52.037 -0.015 0.000 0.644 340 A CB -0.468 18.516 19.000 -0.026 0.000 0.805 340 A HN 0.245 nan 8.150 nan 0.000 0.449 341 L N -0.921 120.301 121.223 -0.002 0.000 2.591 341 L HA 0.075 4.412 4.340 -0.005 0.000 0.228 341 L C 0.922 177.796 176.870 0.006 0.000 1.133 341 L CA -0.054 54.791 54.840 0.008 0.000 0.880 341 L CB -0.277 41.787 42.059 0.008 0.000 1.033 341 L HN 0.214 nan 8.230 nan 0.000 0.450 342 K N 0.000 120.400 120.400 0.001 0.000 2.780 342 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 342 K CA 0.000 56.287 56.287 0.001 0.000 0.838 342 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543