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 2p6f_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNXXX XXXXXXXXXX XXDHKFWRTQ PVKDFDEKVV DATA SEQUENCE EEGPIDKPKT PEDISDKPLP LLSSFEWCSI DVDNKKQLED VFVLLNENYV DATA SEQUENCE EDRDAGFRFN YTKEFFNWAL KSPGWKKDWH IGVRVKETQK LVAFISAIPV DATA SEQUENCE TLGVRGKQVP SVEINFLCVH KQLRSKRLTP VLIKEITRRV NKCDIWHALY DATA SEQUENCE TAGIVLPAPV STCRYTHRPL NWKKLYEVDF TGLPDGHTEE DMIAENALPA DATA SEQUENCE KTKTAGLRKL KKEDIDQVFE LFKRYQSRFE LIQIFTKEEF EHNFIGEESL DATA SEQUENCE PLDKQVIFSY VVEQPDGKIT DFFSFYSLPF TILNNTKYKD LGIGYLYYYA DATA SEQUENCE TDADFQFKDR FDPKATKALK TRLCELIYDA CILAKNANMD VFNALTSQDN DATA SEQUENCE TLFLDDLKFG PGDGFLNFYL FNYRAKPITG GLNPDNSNDI KRRSNVGVVM DATA SEQUENCE L 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.303 176.300 0.005 0.000 2.045 5 D CA 0.000 54.004 54.000 0.007 0.000 0.868 5 D CB 0.000 40.805 40.800 0.008 0.000 0.688 6 K N 1.359 121.769 120.400 0.016 0.000 2.487 6 K HA 0.305 4.624 4.320 -0.001 0.000 0.192 6 K C 1.452 178.069 176.600 0.029 0.000 1.027 6 K CA 0.680 56.977 56.287 0.017 0.000 1.054 6 K CB 0.814 33.327 32.500 0.020 0.000 0.824 6 K HN 0.255 nan 8.250 nan 0.000 0.510 7 A N 1.060 123.908 122.820 0.047 0.000 2.030 7 A HA -0.001 4.318 4.320 -0.001 0.000 0.215 7 A C 1.952 179.529 177.584 -0.012 0.000 1.164 7 A CA 0.668 52.762 52.037 0.094 0.000 0.697 7 A CB 0.046 19.149 19.000 0.172 0.000 0.827 7 A HN 0.130 nan 8.150 nan 0.000 0.457 8 K N 0.004 120.379 120.400 -0.043 0.000 2.155 8 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 8 K C 2.048 178.568 176.600 -0.132 0.000 1.052 8 K CA 1.216 57.436 56.287 -0.112 0.000 0.948 8 K CB -0.040 32.416 32.500 -0.072 0.000 0.728 8 K HN 0.452 nan 8.250 nan 0.000 0.448 9 K N 1.375 121.726 120.400 -0.082 0.000 2.002 9 K HA -0.119 4.200 4.320 -0.001 0.000 0.209 9 K C 1.996 178.538 176.600 -0.096 0.000 1.048 9 K CA 1.162 57.407 56.287 -0.070 0.000 0.930 9 K CB -0.046 32.433 32.500 -0.036 0.000 0.714 9 K HN 0.045 nan 8.250 nan 0.000 0.438 10 L N 0.724 121.889 121.223 -0.097 0.000 2.131 10 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 10 L C 2.624 179.348 176.870 -0.244 0.000 1.092 10 L CA 1.336 56.118 54.840 -0.097 0.000 0.759 10 L CB -0.364 41.697 42.059 0.003 0.000 0.903 10 L HN 0.428 nan 8.230 nan 0.000 0.435 11 E N 0.363 120.253 120.200 -0.517 0.000 2.047 11 E HA -0.255 4.095 4.350 -0.001 0.000 0.191 11 E C 2.021 178.411 176.600 -0.351 0.000 0.987 11 E CA 1.200 57.095 56.400 -0.842 0.000 0.799 11 E CB -0.042 28.984 29.700 -1.123 0.000 0.752 11 E HN 0.404 nan 8.360 nan 0.000 0.449 12 N N 0.114 118.684 118.700 -0.217 0.000 2.069 12 N HA -0.176 4.564 4.740 -0.001 0.000 0.191 12 N C 1.904 177.363 175.510 -0.085 0.000 1.031 12 N CA 1.019 54.003 53.050 -0.111 0.000 0.852 12 N CB -0.063 38.379 38.487 -0.076 0.000 1.018 12 N HN 0.146 nan 8.380 nan 0.000 0.423 13 L N 1.003 122.174 121.223 -0.088 0.000 2.187 13 L HA -0.110 4.230 4.340 -0.001 0.000 0.213 13 L C 2.192 179.023 176.870 -0.066 0.000 1.100 13 L CA 0.862 55.664 54.840 -0.063 0.000 0.765 13 L CB -0.759 41.269 42.059 -0.052 0.000 0.904 13 L HN 0.224 nan 8.230 nan 0.000 0.437 14 L N -0.947 120.228 121.223 -0.081 0.000 2.068 14 L HA -0.136 4.203 4.340 -0.001 0.000 0.204 14 L C 2.410 179.242 176.870 -0.062 0.000 1.076 14 L CA 1.601 56.405 54.840 -0.059 0.000 0.753 14 L CB -0.425 41.629 42.059 -0.009 0.000 0.910 14 L HN 0.143 nan 8.230 nan 0.000 0.439 15 K N -0.815 119.558 120.400 -0.045 0.000 2.097 15 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 15 K C 2.037 178.626 176.600 -0.018 0.000 1.049 15 K CA 1.263 57.543 56.287 -0.012 0.000 0.933 15 K CB -0.228 32.278 32.500 0.011 0.000 0.717 15 K HN 0.295 nan 8.250 nan 0.000 0.442 16 L N 0.976 122.181 121.223 -0.030 0.000 2.093 16 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 16 L C 2.389 179.241 176.870 -0.029 0.000 1.085 16 L CA 0.776 55.605 54.840 -0.019 0.000 0.755 16 L CB -0.461 41.586 42.059 -0.020 0.000 0.904 16 L HN 0.247 nan 8.230 nan 0.000 0.435 17 L N -2.138 119.043 121.223 -0.070 0.000 2.240 17 L HA -0.095 4.245 4.340 -0.001 0.000 0.211 17 L C 1.909 178.663 176.870 -0.194 0.000 1.106 17 L CA 1.239 56.016 54.840 -0.105 0.000 0.793 17 L CB -0.385 41.599 42.059 -0.125 0.000 0.927 17 L HN 0.153 nan 8.230 nan 0.000 0.446 18 Q N 0.606 120.269 119.800 -0.228 0.000 2.280 18 Q HA 0.239 4.578 4.340 -0.001 0.000 0.202 18 Q C 0.066 176.132 176.000 0.110 0.000 0.903 18 Q CA -0.412 55.218 55.803 -0.288 0.000 0.948 18 Q CB 0.302 28.867 28.738 -0.290 0.000 1.058 18 Q HN 0.447 nan 8.270 nan 0.000 0.493 19 L N 1.967 123.238 121.223 0.080 0.000 2.540 19 L HA 0.002 4.342 4.340 -0.001 0.000 0.276 19 L C -0.365 176.610 176.870 0.176 0.000 1.212 19 L CA 0.769 55.676 54.840 0.112 0.000 0.893 19 L CB 0.262 42.362 42.059 0.068 0.000 1.138 19 L HN 0.071 nan 8.230 nan 0.000 0.491 20 N N 2.391 121.182 118.700 0.153 0.000 2.859 20 N HA 0.304 5.043 4.740 -0.001 0.000 0.250 20 N C -1.408 174.157 175.510 0.092 0.000 1.341 20 N CA -0.718 52.420 53.050 0.147 0.000 0.881 20 N CB 1.148 39.757 38.487 0.203 0.000 1.516 20 N HN 0.572 nan 8.380 nan 0.000 0.503 38 H N 3.143 122.312 119.070 0.165 0.000 2.820 38 H HA 0.265 4.821 4.556 -0.001 0.000 0.248 38 H C 0.588 176.044 175.328 0.212 0.000 1.714 38 H CA 0.209 56.396 56.048 0.232 0.000 1.334 38 H CB -0.067 29.883 29.762 0.313 0.000 1.693 38 H HN 0.279 nan 8.280 nan 0.000 0.548 39 K N -0.069 120.487 120.400 0.261 0.000 2.589 39 K HA 0.013 4.332 4.320 -0.001 0.000 0.204 39 K C 0.640 177.355 176.600 0.192 0.000 1.029 39 K CA 0.215 56.609 56.287 0.180 0.000 1.177 39 K CB 0.151 32.725 32.500 0.122 0.000 0.902 39 K HN 0.232 nan 8.250 nan 0.000 0.501 40 F N -0.486 119.482 119.950 0.031 0.000 2.532 40 F HA 0.252 4.778 4.527 -0.001 0.000 0.278 40 F C 0.902 176.608 175.800 -0.157 0.000 0.975 40 F CA -0.410 57.500 58.000 -0.150 0.000 1.292 40 F CB -0.002 38.786 39.000 -0.352 0.000 1.112 40 F HN -0.038 nan 8.300 nan 0.000 0.703 41 W N 1.561 122.711 121.300 -0.250 0.000 2.525 41 W HA 0.069 4.728 4.660 -0.001 0.000 0.259 41 W C 2.549 178.974 176.519 -0.156 0.000 1.253 41 W CA 0.842 57.993 57.345 -0.322 0.000 1.262 41 W CB -0.426 28.985 29.460 -0.082 0.000 1.122 41 W HN -0.028 nan 8.180 nan 0.000 0.607 42 R N 0.836 121.418 120.500 0.136 0.000 2.154 42 R HA -0.188 4.152 4.340 -0.001 0.000 0.248 42 R C 1.396 177.702 176.300 0.010 0.000 1.155 42 R CA 1.930 58.087 56.100 0.094 0.000 0.979 42 R CB -0.616 29.748 30.300 0.106 0.000 0.869 42 R HN 0.230 nan 8.270 nan 0.000 0.452 43 T N -1.857 112.649 114.554 -0.079 0.000 3.248 43 T HA 0.261 4.611 4.350 -0.001 0.000 0.271 43 T C -0.035 174.580 174.700 -0.143 0.000 1.005 43 T CA -0.618 61.429 62.100 -0.088 0.000 0.902 43 T CB 0.534 69.364 68.868 -0.063 0.000 1.102 43 T HN -0.020 nan 8.240 nan 0.000 0.548 44 Q N 1.946 121.661 119.800 -0.141 0.000 2.413 44 Q HA 0.396 4.736 4.340 -0.001 0.000 0.276 44 Q C -2.912 173.022 176.000 -0.110 0.000 1.099 44 Q CA -2.341 53.387 55.803 -0.126 0.000 0.814 44 Q CB 2.367 31.020 28.738 -0.142 0.000 1.379 44 Q HN 0.064 nan 8.270 nan 0.000 0.436 45 P HA 0.061 nan 4.420 nan 0.000 0.241 45 P C -0.551 176.551 177.300 -0.330 0.000 1.760 45 P CA 0.132 63.064 63.100 -0.280 0.000 1.081 45 P CB -0.345 31.150 31.700 -0.342 0.000 1.975 46 V N -0.905 118.924 119.914 -0.141 0.000 2.789 46 V HA 0.448 4.568 4.120 -0.001 0.000 0.311 46 V C 0.166 176.221 176.094 -0.066 0.000 1.073 46 V CA -1.533 60.723 62.300 -0.074 0.000 0.921 46 V CB 2.469 34.299 31.823 0.012 0.000 1.009 46 V HN 0.079 nan 8.190 nan 0.000 0.426 47 K N 2.318 122.679 120.400 -0.065 0.000 2.453 47 K HA 0.038 4.357 4.320 -0.001 0.000 0.280 47 K C -0.245 176.275 176.600 -0.133 0.000 1.045 47 K CA 0.165 56.405 56.287 -0.079 0.000 1.059 47 K CB 0.400 32.862 32.500 -0.064 0.000 0.901 47 K HN 0.974 nan 8.250 nan 0.000 0.475 48 D N 3.155 123.503 120.400 -0.086 0.000 2.344 48 D HA 0.028 4.668 4.640 -0.001 0.000 0.244 48 D C 0.909 177.166 176.300 -0.071 0.000 1.134 48 D CA -0.240 53.716 54.000 -0.073 0.000 0.930 48 D CB 0.472 41.289 40.800 0.028 0.000 1.175 48 D HN 0.409 nan 8.370 nan 0.000 0.437 49 F N 0.334 120.313 119.950 0.048 0.000 2.095 49 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 49 F C 2.011 177.826 175.800 0.025 0.000 1.104 49 F CA 1.710 59.734 58.000 0.040 0.000 1.232 49 F CB -0.266 38.764 39.000 0.051 0.000 0.987 49 F HN 0.502 nan 8.300 nan 0.000 0.475 50 D N -0.618 119.910 120.400 0.213 0.000 2.363 50 D HA -0.116 4.524 4.640 -0.001 0.000 0.220 50 D C 0.564 176.904 176.300 0.067 0.000 0.994 50 D CA 0.126 54.196 54.000 0.118 0.000 0.890 50 D CB -0.708 40.148 40.800 0.093 0.000 0.906 50 D HN 0.268 nan 8.370 nan 0.000 0.530 51 E N 1.410 121.641 120.200 0.052 0.000 2.159 51 E HA 0.015 4.365 4.350 -0.001 0.000 0.272 51 E C -0.529 176.076 176.600 0.008 0.000 1.138 51 E CA -0.324 56.087 56.400 0.017 0.000 0.915 51 E CB 0.335 30.032 29.700 -0.004 0.000 1.028 51 E HN 0.138 nan 8.360 nan 0.000 0.423 52 K N 3.544 123.947 120.400 0.006 0.000 2.285 52 K HA 0.152 4.472 4.320 -0.001 0.000 0.286 52 K C -0.542 176.051 176.600 -0.013 0.000 1.072 52 K CA -0.441 55.846 56.287 -0.001 0.000 0.913 52 K CB 1.731 34.232 32.500 0.001 0.000 1.067 52 K HN 0.300 nan 8.250 nan 0.000 0.479 53 V N 5.914 125.817 119.914 -0.018 0.000 2.408 53 V HA 0.004 4.124 4.120 -0.001 0.000 0.267 53 V C 0.992 177.069 176.094 -0.029 0.000 1.047 53 V CA -0.099 62.183 62.300 -0.031 0.000 0.937 53 V CB 0.800 32.601 31.823 -0.036 0.000 0.999 53 V HN 0.651 nan 8.190 nan 0.000 0.472 54 V N 3.018 122.911 119.914 -0.034 0.000 2.599 54 V HA 0.332 4.452 4.120 -0.001 0.000 0.245 54 V C 0.827 176.899 176.094 -0.036 0.000 1.046 54 V CA 1.026 63.307 62.300 -0.030 0.000 1.065 54 V CB -0.382 31.424 31.823 -0.028 0.000 0.703 54 V HN 0.885 nan 8.190 nan 0.000 0.464 55 E N 0.633 120.802 120.200 -0.052 0.000 2.263 55 E HA 0.304 4.653 4.350 -0.001 0.000 0.268 55 E C -1.034 175.503 176.600 -0.105 0.000 0.884 55 E CA -0.520 55.842 56.400 -0.064 0.000 0.766 55 E CB 2.081 31.745 29.700 -0.061 0.000 1.196 55 E HN 0.601 nan 8.360 nan 0.000 0.416 56 E N 1.598 121.734 120.200 -0.106 0.000 2.373 56 E HA 0.570 4.919 4.350 -0.001 0.000 0.263 56 E C 0.223 176.604 176.600 -0.366 0.000 1.073 56 E CA 0.065 56.347 56.400 -0.197 0.000 0.894 56 E CB 1.367 31.044 29.700 -0.039 0.000 1.008 56 E HN 0.761 nan 8.360 nan 0.000 0.420 57 G N 1.456 109.719 108.800 -0.896 0.000 2.369 57 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.295 57 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.295 57 G C -3.049 171.325 174.900 -0.875 0.000 1.298 57 G CA -1.228 43.320 45.100 -0.920 0.000 0.940 57 G HN 0.314 nan 8.290 nan 0.000 0.536 58 P HA 0.407 nan 4.420 nan 0.000 0.270 58 P C 0.683 177.923 177.300 -0.100 0.000 1.223 58 P CA -0.187 62.867 63.100 -0.077 0.000 0.785 58 P CB 0.617 32.393 31.700 0.126 0.000 0.923 59 I N -0.982 119.566 120.570 -0.036 0.000 3.172 59 I HA 0.088 4.258 4.170 -0.001 0.000 0.278 59 I C 0.504 176.591 176.117 -0.050 0.000 1.174 59 I CA 0.583 61.844 61.300 -0.065 0.000 1.445 59 I CB -0.107 37.845 38.000 -0.081 0.000 1.175 59 I HN 0.222 nan 8.210 nan 0.000 0.447 60 D N 2.293 122.677 120.400 -0.027 0.000 2.283 60 D HA 0.191 4.831 4.640 -0.001 0.000 0.248 60 D C -0.075 176.186 176.300 -0.064 0.000 1.072 60 D CA -0.183 53.793 54.000 -0.039 0.000 0.929 60 D CB 0.928 41.717 40.800 -0.018 0.000 1.182 60 D HN -0.032 nan 8.370 nan 0.000 0.433 61 K N 1.975 122.328 120.400 -0.078 0.000 2.447 61 K HA 0.125 4.445 4.320 -0.001 0.000 0.281 61 K C -2.173 174.322 176.600 -0.174 0.000 1.031 61 K CA -1.052 55.174 56.287 -0.101 0.000 1.019 61 K CB -0.024 32.425 32.500 -0.084 0.000 0.918 61 K HN 0.098 nan 8.250 nan 0.000 0.476 62 P HA -0.045 nan 4.420 nan 0.000 0.258 62 P C -0.696 176.343 177.300 -0.435 0.000 1.187 62 P CA 0.486 63.380 63.100 -0.344 0.000 0.767 62 P CB 0.395 31.954 31.700 -0.234 0.000 0.770 63 K N 1.526 121.468 120.400 -0.764 0.000 2.240 63 K HA 0.699 5.018 4.320 -0.001 0.000 0.237 63 K C 0.187 176.354 176.600 -0.722 0.000 1.027 63 K CA -0.681 55.204 56.287 -0.671 0.000 0.937 63 K CB 0.983 33.129 32.500 -0.590 0.000 1.171 63 K HN 0.375 nan 8.250 nan 0.000 0.479 64 T N -2.237 112.206 114.554 -0.185 0.000 2.900 64 T HA 0.211 4.560 4.350 -0.001 0.000 0.303 64 T C -2.407 172.507 174.700 0.357 0.000 1.142 64 T CA -1.941 60.264 62.100 0.176 0.000 1.007 64 T CB 1.564 70.476 68.868 0.073 0.000 1.156 64 T HN 0.193 nan 8.240 nan 0.000 0.490 65 P HA -0.245 nan 4.420 nan 0.000 0.226 65 P C 1.064 178.452 177.300 0.147 0.000 1.154 65 P CA 1.472 64.706 63.100 0.224 0.000 0.901 65 P CB 0.070 31.845 31.700 0.124 0.000 0.788 66 E N -1.439 118.830 120.200 0.114 0.000 2.478 66 E HA -0.097 4.253 4.350 -0.001 0.000 0.198 66 E C 1.336 177.977 176.600 0.068 0.000 1.046 66 E CA 0.653 57.094 56.400 0.069 0.000 0.870 66 E CB -0.724 29.004 29.700 0.046 0.000 0.818 66 E HN 0.389 nan 8.360 nan 0.000 0.527 67 D N -0.536 119.925 120.400 0.101 0.000 2.348 67 D HA 0.027 4.667 4.640 -0.001 0.000 0.211 67 D C -0.151 176.209 176.300 0.100 0.000 0.998 67 D CA 0.305 54.358 54.000 0.088 0.000 0.873 67 D CB 0.593 41.442 40.800 0.082 0.000 0.925 67 D HN 0.154 nan 8.370 nan 0.000 0.524 68 I N 1.273 121.913 120.570 0.116 0.000 2.362 68 I HA 0.012 4.182 4.170 -0.001 0.000 0.289 68 I C 0.405 176.539 176.117 0.028 0.000 0.994 68 I CA -0.501 60.844 61.300 0.076 0.000 1.158 68 I CB 1.699 39.747 38.000 0.079 0.000 1.315 68 I HN -0.224 nan 8.210 nan 0.000 0.451 69 S N 2.809 118.514 115.700 0.009 0.000 2.580 69 S HA 0.232 4.702 4.470 -0.001 0.000 0.274 69 S C 0.188 174.769 174.600 -0.032 0.000 1.329 69 S CA -0.626 57.569 58.200 -0.008 0.000 1.036 69 S CB 0.853 64.048 63.200 -0.007 0.000 0.919 69 S HN 0.531 nan 8.310 nan 0.000 0.515 70 D N 0.476 120.855 120.400 -0.035 0.000 2.325 70 D HA 0.105 4.745 4.640 -0.001 0.000 0.234 70 D C 0.167 176.428 176.300 -0.066 0.000 1.122 70 D CA 0.096 54.064 54.000 -0.053 0.000 0.850 70 D CB -0.020 40.754 40.800 -0.044 0.000 0.921 70 D HN 0.711 nan 8.370 nan 0.000 0.513 71 K N 0.417 120.780 120.400 -0.063 0.000 2.201 71 K HA 0.488 4.808 4.320 -0.001 0.000 0.278 71 K C -2.740 173.796 176.600 -0.107 0.000 1.027 71 K CA -1.961 54.289 56.287 -0.061 0.000 0.909 71 K CB 0.928 33.411 32.500 -0.030 0.000 1.062 71 K HN -0.285 nan 8.250 nan 0.000 0.465 72 P HA -0.091 nan 4.420 nan 0.000 0.260 72 P C -0.623 176.612 177.300 -0.109 0.000 1.172 72 P CA 0.115 63.086 63.100 -0.215 0.000 0.760 72 P CB 0.331 32.007 31.700 -0.040 0.000 0.773 73 L N 7.322 128.424 121.223 -0.201 0.000 2.455 73 L HA 0.130 4.469 4.340 -0.001 0.000 0.272 73 L C -1.675 175.355 176.870 0.265 0.000 1.174 73 L CA -1.558 53.291 54.840 0.014 0.000 0.869 73 L CB 0.024 42.061 42.059 -0.036 0.000 1.130 73 L HN 0.276 nan 8.230 nan 0.000 0.474 74 P HA -0.005 nan 4.420 nan 0.000 0.254 74 P C -0.483 176.926 177.300 0.180 0.000 1.186 74 P CA 0.402 63.604 63.100 0.170 0.000 0.868 74 P CB 0.090 31.848 31.700 0.097 0.000 0.856 75 L N 2.799 124.140 121.223 0.196 0.000 2.479 75 L HA 0.264 4.604 4.340 -0.001 0.000 0.249 75 L C 1.324 178.251 176.870 0.096 0.000 1.178 75 L CA -0.849 54.027 54.840 0.059 0.000 0.811 75 L CB 0.114 42.109 42.059 -0.107 0.000 1.187 75 L HN 0.172 nan 8.230 nan 0.000 0.480 76 L N -0.284 121.021 121.223 0.136 0.000 2.464 76 L HA 0.175 4.515 4.340 -0.001 0.000 0.224 76 L C 0.667 177.649 176.870 0.187 0.000 1.219 76 L CA -0.519 54.431 54.840 0.184 0.000 0.831 76 L CB 0.293 42.489 42.059 0.228 0.000 1.284 76 L HN 0.696 nan 8.230 nan 0.000 0.522 77 S N -0.658 115.091 115.700 0.081 0.000 2.533 77 S HA 0.412 4.882 4.470 -0.001 0.000 0.282 77 S C 0.644 175.135 174.600 -0.182 0.000 1.304 77 S CA -0.019 58.168 58.200 -0.021 0.000 1.063 77 S CB 1.013 64.194 63.200 -0.032 0.000 0.881 77 S HN 1.062 nan 8.310 nan 0.000 0.493 78 S N 0.707 116.272 115.700 -0.225 0.000 2.417 78 S HA -0.101 4.369 4.470 -0.001 0.000 0.260 78 S C 0.062 174.324 174.600 -0.562 0.000 1.333 78 S CA 0.392 58.342 58.200 -0.417 0.000 1.219 78 S CB -2.572 nan 63.200 nan 0.000 1.510 78 S HN 0.738 nan 8.310 nan 0.000 0.656 79 F N 1.564 121.450 119.950 -0.107 0.000 2.507 79 F HA 0.674 5.201 4.527 -0.001 0.000 0.327 79 F C 0.350 176.047 175.800 -0.171 0.000 1.068 79 F CA -0.199 57.701 58.000 -0.166 0.000 0.965 79 F CB 1.638 40.497 39.000 -0.235 0.000 1.192 79 F HN 0.416 nan 8.300 nan 0.000 0.476 80 E N 0.472 120.672 120.200 0.000 0.000 2.383 80 E HA 0.394 4.744 4.350 -0.001 0.000 0.275 80 E C -2.034 174.493 176.600 -0.123 0.000 0.918 80 E CA -1.030 55.350 56.400 -0.033 0.000 0.764 80 E CB 1.494 31.213 29.700 0.032 0.000 1.252 80 E HN 0.524 nan 8.360 nan 0.000 0.449 81 W N 1.308 122.635 121.300 0.045 0.000 2.215 81 W HA 0.478 5.138 4.660 -0.001 0.000 0.342 81 W C -0.097 176.441 176.519 0.031 0.000 1.237 81 W CA -0.004 57.357 57.345 0.027 0.000 1.283 81 W CB 1.304 30.769 29.460 0.009 0.000 1.131 81 W HN 0.732 nan 8.180 nan 0.000 0.606 82 C N -0.238 119.247 119.300 0.307 0.000 2.931 82 C HA 0.639 5.099 4.460 -0.001 0.000 0.370 82 C C -0.416 174.691 174.990 0.195 0.000 1.071 82 C CA -1.200 57.934 59.018 0.193 0.000 1.266 82 C CB 0.398 28.213 27.740 0.125 0.000 1.691 82 C HN 0.522 nan 8.230 nan 0.000 0.511 83 S N 2.079 117.874 115.700 0.157 0.000 2.545 83 S HA 0.630 5.100 4.470 -0.001 0.000 0.275 83 S C -0.297 174.406 174.600 0.170 0.000 1.299 83 S CA -0.233 58.065 58.200 0.163 0.000 1.048 83 S CB 0.537 63.811 63.200 0.123 0.000 0.938 83 S HN 0.642 nan 8.310 nan 0.000 0.496 84 I N 2.800 123.505 120.570 0.225 0.000 2.330 84 I HA 0.190 4.360 4.170 -0.001 0.000 0.289 84 I C -0.021 176.233 176.117 0.228 0.000 1.001 84 I CA -0.429 60.984 61.300 0.188 0.000 1.193 84 I CB 1.216 39.317 38.000 0.168 0.000 1.345 84 I HN 0.502 nan 8.210 nan 0.000 0.461 85 D N 5.396 125.906 120.400 0.183 0.000 2.343 85 D HA 0.112 4.751 4.640 -0.001 0.000 0.255 85 D C 1.007 177.379 176.300 0.120 0.000 1.187 85 D CA 0.036 54.178 54.000 0.237 0.000 0.875 85 D CB 1.296 42.213 40.800 0.196 0.000 1.136 85 D HN 0.286 nan 8.370 nan 0.000 0.469 86 V N 3.977 123.918 119.914 0.045 0.000 2.295 86 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 86 V C 1.821 177.893 176.094 -0.037 0.000 1.049 86 V CA 1.702 63.922 62.300 -0.133 0.000 1.024 86 V CB -0.466 31.101 31.823 -0.427 0.000 0.648 86 V HN 0.664 nan 8.190 nan 0.000 0.447 87 D N 0.243 120.667 120.400 0.040 0.000 2.190 87 D HA -0.160 4.479 4.640 -0.001 0.000 0.200 87 D C 1.232 177.575 176.300 0.071 0.000 0.992 87 D CA 0.789 54.841 54.000 0.086 0.000 0.854 87 D CB -0.371 40.532 40.800 0.172 0.000 0.936 87 D HN 0.502 nan 8.370 nan 0.000 0.462 88 N N 1.509 120.251 118.700 0.069 0.000 2.431 88 N HA -0.066 4.674 4.740 -0.001 0.000 0.265 88 N C 1.117 176.640 175.510 0.021 0.000 1.184 88 N CA -0.150 52.928 53.050 0.046 0.000 0.943 88 N CB 0.789 39.304 38.487 0.047 0.000 1.080 88 N HN -0.094 nan 8.380 nan 0.000 0.477 89 K N 3.960 124.377 120.400 0.027 0.000 2.020 89 K HA -0.188 4.132 4.320 -0.001 0.000 0.212 89 K C 1.471 178.063 176.600 -0.014 0.000 1.050 89 K CA 1.571 57.874 56.287 0.027 0.000 0.929 89 K CB -0.063 32.460 32.500 0.040 0.000 0.714 89 K HN 0.613 nan 8.250 nan 0.000 0.443 90 K N 0.976 121.366 120.400 -0.017 0.000 1.991 90 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 90 K C 2.431 178.979 176.600 -0.087 0.000 1.049 90 K CA 1.698 57.961 56.287 -0.040 0.000 0.932 90 K CB -0.192 32.297 32.500 -0.018 0.000 0.717 90 K HN 0.225 nan 8.250 nan 0.000 0.441 91 Q N 0.472 120.231 119.800 -0.068 0.000 2.084 91 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 91 Q C 2.179 178.070 176.000 -0.181 0.000 0.978 91 Q CA 0.955 56.705 55.803 -0.088 0.000 0.844 91 Q CB -0.106 28.617 28.738 -0.024 0.000 0.898 91 Q HN 0.158 nan 8.270 nan 0.000 0.426 92 L N 1.179 122.295 121.223 -0.179 0.000 2.083 92 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 92 L C 2.168 178.680 176.870 -0.598 0.000 1.083 92 L CA 1.888 56.575 54.840 -0.254 0.000 0.752 92 L CB -0.380 41.632 42.059 -0.078 0.000 0.899 92 L HN 0.208 nan 8.230 nan 0.000 0.433 93 E N -0.341 119.462 120.200 -0.661 0.000 2.038 93 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 93 E C 1.700 177.768 176.600 -0.887 0.000 1.000 93 E CA 1.956 57.656 56.400 -1.166 0.000 0.803 93 E CB -0.209 29.225 29.700 -0.443 0.000 0.750 93 E HN 0.582 nan 8.360 nan 0.000 0.448 94 D N -0.386 119.746 120.400 -0.447 0.000 2.228 94 D HA -0.168 4.472 4.640 -0.001 0.000 0.203 94 D C 1.831 177.949 176.300 -0.302 0.000 0.988 94 D CA 1.311 55.145 54.000 -0.276 0.000 0.864 94 D CB 0.110 40.812 40.800 -0.164 0.000 0.928 94 D HN 0.090 nan 8.370 nan 0.000 0.469 95 V N 0.785 120.428 119.914 -0.451 0.000 2.231 95 V HA -0.190 3.930 4.120 -0.001 0.000 0.240 95 V C 1.977 177.899 176.094 -0.287 0.000 1.039 95 V CA 1.600 63.559 62.300 -0.570 0.000 0.998 95 V CB -0.764 30.489 31.823 -0.950 0.000 0.639 95 V HN 0.285 nan 8.190 nan 0.000 0.451 96 F N 0.066 120.015 119.950 -0.003 0.000 2.641 96 F HA 0.067 4.593 4.527 -0.001 0.000 0.298 96 F C 1.745 177.616 175.800 0.118 0.000 1.146 96 F CA 0.307 58.430 58.000 0.204 0.000 1.464 96 F CB -1.673 37.470 39.000 0.239 0.000 1.101 96 F HN -0.033 nan 8.300 nan 0.000 0.585 97 V N 0.410 120.434 119.914 0.184 0.000 2.500 97 V HA -0.136 3.984 4.120 -0.001 0.000 0.243 97 V C 2.391 178.572 176.094 0.146 0.000 1.039 97 V CA 1.230 63.647 62.300 0.194 0.000 1.053 97 V CB -0.400 31.462 31.823 0.065 0.000 0.695 97 V HN 0.444 nan 8.190 nan 0.000 0.463 98 L N -0.363 120.906 121.223 0.077 0.000 2.046 98 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 98 L C 2.204 179.164 176.870 0.149 0.000 1.077 98 L CA 1.926 56.830 54.840 0.107 0.000 0.747 98 L CB -0.544 41.554 42.059 0.066 0.000 0.896 98 L HN 0.110 nan 8.230 nan 0.000 0.432 99 L N -0.162 121.152 121.223 0.152 0.000 2.027 99 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 99 L C 2.309 179.369 176.870 0.317 0.000 1.074 99 L CA 1.514 56.486 54.840 0.221 0.000 0.745 99 L CB -1.912 40.276 42.059 0.215 0.000 0.898 99 L HN 0.370 nan 8.230 nan 0.000 0.433 100 N N 0.078 118.965 118.700 0.313 0.000 2.348 100 N HA -0.179 4.561 4.740 -0.001 0.000 0.185 100 N C 1.634 177.264 175.510 0.200 0.000 1.019 100 N CA 0.949 54.152 53.050 0.255 0.000 0.880 100 N CB 0.012 38.624 38.487 0.208 0.000 0.965 100 N HN 0.507 nan 8.380 nan 0.000 0.437 101 E N -1.075 119.228 120.200 0.172 0.000 2.413 101 E HA 0.206 4.556 4.350 -0.001 0.000 0.203 101 E C 0.701 177.348 176.600 0.078 0.000 0.957 101 E CA 0.079 56.541 56.400 0.104 0.000 0.950 101 E CB 0.352 30.103 29.700 0.084 0.000 0.957 101 E HN 0.364 nan 8.360 nan 0.000 0.497 102 N N -0.434 118.341 118.700 0.126 0.000 2.257 102 N HA -0.023 4.717 4.740 -0.001 0.000 0.200 102 N C 0.702 176.316 175.510 0.173 0.000 1.163 102 N CA 0.084 53.187 53.050 0.089 0.000 0.891 102 N CB 0.381 38.896 38.487 0.047 0.000 1.067 102 N HN 0.049 nan 8.380 nan 0.000 0.497 103 Y N 2.069 122.424 120.300 0.092 0.000 2.619 103 Y HA 0.133 4.682 4.550 -0.001 0.000 0.308 103 Y C 0.366 176.348 175.900 0.137 0.000 1.192 103 Y CA 0.186 58.319 58.100 0.055 0.000 1.319 103 Y CB 0.013 38.439 38.460 -0.056 0.000 1.030 103 Y HN -0.250 nan 8.280 nan 0.000 0.517 104 V N 0.531 120.564 119.914 0.199 0.000 2.540 104 V HA 0.230 4.349 4.120 -0.001 0.000 0.302 104 V C 0.635 176.718 176.094 -0.019 0.000 1.035 104 V CA -0.735 61.628 62.300 0.105 0.000 0.873 104 V CB 1.532 33.333 31.823 -0.036 0.000 0.992 104 V HN 0.175 nan 8.190 nan 0.000 0.428 105 E N 3.301 123.484 120.200 -0.029 0.000 2.017 105 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 105 E C 0.408 176.967 176.600 -0.068 0.000 0.997 105 E CA 1.184 57.563 56.400 -0.036 0.000 0.804 105 E CB -0.082 29.611 29.700 -0.012 0.000 0.757 105 E HN 0.848 nan 8.360 nan 0.000 0.448 106 D N -0.159 120.172 120.400 -0.115 0.000 2.256 106 D HA 0.064 4.704 4.640 -0.001 0.000 0.250 106 D C 0.892 177.093 176.300 -0.164 0.000 1.093 106 D CA -0.282 53.642 54.000 -0.127 0.000 0.882 106 D CB 0.832 41.553 40.800 -0.133 0.000 1.185 106 D HN -0.244 nan 8.370 nan 0.000 0.437 107 R N 2.269 122.699 120.500 -0.117 0.000 2.193 107 R HA 0.035 4.374 4.340 -0.001 0.000 0.213 107 R C 0.024 176.252 176.300 -0.120 0.000 1.055 107 R CA 0.727 56.762 56.100 -0.109 0.000 0.995 107 R CB -0.032 30.225 30.300 -0.070 0.000 0.893 107 R HN 0.573 nan 8.270 nan 0.000 0.459 108 D N 0.066 120.395 120.400 -0.118 0.000 2.424 108 D HA 0.191 4.831 4.640 -0.001 0.000 0.220 108 D C 1.148 177.374 176.300 -0.124 0.000 1.150 108 D CA 0.100 54.040 54.000 -0.099 0.000 0.831 108 D CB 0.496 41.257 40.800 -0.065 0.000 0.981 108 D HN -0.008 nan 8.370 nan 0.000 0.500 109 A N 1.053 123.740 122.820 -0.222 0.000 1.948 109 A HA 0.041 4.360 4.320 -0.001 0.000 0.220 109 A C 2.130 179.637 177.584 -0.128 0.000 1.177 109 A CA 2.245 54.102 52.037 -0.301 0.000 0.636 109 A CB -0.530 17.973 19.000 -0.828 0.000 0.815 109 A HN 0.412 nan 8.150 nan 0.000 0.449 110 G N -2.659 106.068 108.800 -0.122 0.000 2.213 110 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.236 110 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.236 110 G C 0.171 175.144 174.900 0.123 0.000 0.991 110 G CA 0.328 45.452 45.100 0.039 0.000 0.629 110 G HN 1.546 nan 8.290 nan 0.000 0.517 111 F N 0.169 120.075 119.950 -0.073 0.000 2.556 111 F HA 0.910 5.436 4.527 -0.001 0.000 0.314 111 F C -0.226 175.409 175.800 -0.275 0.000 1.106 111 F CA -1.740 56.154 58.000 -0.176 0.000 0.911 111 F CB 1.295 40.177 39.000 -0.197 0.000 1.190 111 F HN 0.052 nan 8.300 nan 0.000 0.448 112 R N 2.304 122.703 120.500 -0.168 0.000 2.778 112 R HA 0.477 4.817 4.340 -0.001 0.000 0.277 112 R C -1.301 174.939 176.300 -0.100 0.000 0.977 112 R CA -1.025 54.988 56.100 -0.146 0.000 0.950 112 R CB 2.180 32.460 30.300 -0.033 0.000 1.165 112 R HN 0.653 nan 8.270 nan 0.000 0.474 113 F N 0.877 120.810 119.950 -0.029 0.000 2.496 113 F HA 0.034 4.561 4.527 -0.001 0.000 0.344 113 F C 1.150 176.899 175.800 -0.084 0.000 1.155 113 F CA 0.745 58.759 58.000 0.024 0.000 1.302 113 F CB 0.453 39.428 39.000 -0.041 0.000 1.159 113 F HN 0.432 nan 8.300 nan 0.000 0.595 114 N N 2.097 120.781 118.700 -0.027 0.000 2.791 114 N HA 0.196 4.935 4.740 -0.001 0.000 0.265 114 N C -1.601 173.735 175.510 -0.291 0.000 1.580 114 N CA -0.380 52.597 53.050 -0.120 0.000 0.809 114 N CB 0.216 38.656 38.487 -0.079 0.000 1.178 114 N HN 0.478 nan 8.380 nan 0.000 0.499 115 Y N 1.104 121.312 120.300 -0.154 0.000 2.402 115 Y HA 0.086 4.636 4.550 -0.001 0.000 0.333 115 Y C 1.422 177.017 175.900 -0.508 0.000 1.076 115 Y CA -0.241 57.593 58.100 -0.444 0.000 1.299 115 Y CB 0.860 39.029 38.460 -0.486 0.000 1.197 115 Y HN 0.204 nan 8.280 nan 0.000 0.517 116 T N -0.058 114.286 114.554 -0.349 0.000 2.945 116 T HA 0.241 4.591 4.350 -0.001 0.000 0.286 116 T C 0.919 175.414 174.700 -0.341 0.000 1.025 116 T CA -1.015 60.811 62.100 -0.456 0.000 1.039 116 T CB 1.564 70.288 68.868 -0.240 0.000 1.068 116 T HN 0.772 nan 8.240 nan 0.000 0.497 117 K N 1.117 121.291 120.400 -0.377 0.000 2.160 117 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 117 K C 1.433 178.070 176.600 0.062 0.000 1.047 117 K CA 1.824 58.148 56.287 0.062 0.000 0.930 117 K CB -0.290 32.300 32.500 0.152 0.000 0.720 117 K HN 0.611 nan 8.250 nan 0.000 0.450 118 E N 0.382 120.579 120.200 -0.004 0.000 2.150 118 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 118 E C 1.587 178.216 176.600 0.049 0.000 0.985 118 E CA 1.093 57.500 56.400 0.012 0.000 0.814 118 E CB -0.251 29.435 29.700 -0.024 0.000 0.752 118 E HN 0.407 nan 8.360 nan 0.000 0.466 119 F N -0.406 119.471 119.950 -0.121 0.000 2.098 119 F HA -0.045 4.482 4.527 -0.001 0.000 0.294 119 F C 1.657 177.452 175.800 -0.009 0.000 1.107 119 F CA 1.317 59.249 58.000 -0.113 0.000 1.234 119 F CB -0.214 38.638 39.000 -0.247 0.000 1.002 119 F HN -0.011 nan 8.300 nan 0.000 0.472 120 F N -0.031 119.955 119.950 0.062 0.000 2.365 120 F HA -0.148 4.379 4.527 -0.001 0.000 0.300 120 F C 1.946 177.630 175.800 -0.193 0.000 1.090 120 F CA 0.752 58.645 58.000 -0.178 0.000 1.408 120 F CB -0.542 38.338 39.000 -0.200 0.000 1.060 120 F HN 0.033 nan 8.300 nan 0.000 0.534 121 N N -0.944 117.805 118.700 0.081 0.000 2.550 121 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 121 N C 1.269 176.811 175.510 0.052 0.000 1.110 121 N CA 0.678 53.739 53.050 0.018 0.000 0.912 121 N CB -0.126 38.389 38.487 0.046 0.000 0.968 121 N HN 0.434 nan 8.380 nan 0.000 0.448 122 W N -0.489 120.693 121.300 -0.197 0.000 2.798 122 W HA 0.424 5.083 4.660 -0.001 0.000 0.260 122 W C 1.827 178.198 176.519 -0.246 0.000 1.165 122 W CA 0.530 57.712 57.345 -0.272 0.000 1.501 122 W CB -0.341 28.886 29.460 -0.389 0.000 1.023 122 W HN -0.033 nan 8.180 nan 0.000 0.615 123 A N 0.159 122.814 122.820 -0.276 0.000 2.081 123 A HA 0.163 4.482 4.320 -0.001 0.000 0.214 123 A C 1.574 179.059 177.584 -0.165 0.000 1.158 123 A CA 1.049 52.851 52.037 -0.391 0.000 0.724 123 A CB -0.485 18.341 19.000 -0.290 0.000 0.826 123 A HN 0.323 nan 8.150 nan 0.000 0.463 124 L N -1.547 119.560 121.223 -0.194 0.000 2.766 124 L HA 0.232 4.572 4.340 -0.001 0.000 0.242 124 L C 0.699 177.370 176.870 -0.333 0.000 1.136 124 L CA 0.051 54.735 54.840 -0.261 0.000 0.933 124 L CB 0.284 41.940 42.059 -0.672 0.000 1.241 124 L HN 0.026 nan 8.230 nan 0.000 0.522 125 K N 0.567 120.750 120.400 -0.363 0.000 2.699 125 K HA 0.242 4.562 4.320 -0.001 0.000 0.210 125 K C 0.256 176.646 176.600 -0.350 0.000 1.076 125 K CA -0.024 55.860 56.287 -0.671 0.000 1.109 125 K CB 1.151 33.414 32.500 -0.394 0.000 0.862 125 K HN -0.036 nan 8.250 nan 0.000 0.470 126 S N 2.220 117.861 115.700 -0.099 0.000 2.565 126 S HA 0.239 4.709 4.470 -0.001 0.000 0.276 126 S C -2.476 172.156 174.600 0.054 0.000 1.326 126 S CA -1.231 56.879 58.200 -0.149 0.000 1.045 126 S CB 0.520 63.769 63.200 0.081 0.000 0.918 126 S HN 0.010 nan 8.310 nan 0.000 0.505 127 P HA 0.021 nan 4.420 nan 0.000 0.255 127 P C 0.713 178.052 177.300 0.065 0.000 1.141 127 P CA 1.664 64.778 63.100 0.024 0.000 0.767 127 P CB -0.233 31.489 31.700 0.037 0.000 0.726 128 G N 2.594 111.391 108.800 -0.005 0.000 2.176 128 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.232 128 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.232 128 G C -0.038 174.811 174.900 -0.085 0.000 0.986 128 G CA -0.218 44.842 45.100 -0.067 0.000 0.643 128 G HN 0.675 nan 8.290 nan 0.000 0.522 129 W N 1.489 122.747 121.300 -0.070 0.000 2.397 129 W HA 0.710 5.370 4.660 -0.000 0.000 0.327 129 W C -0.290 176.114 176.519 -0.191 0.000 1.421 129 W CA -0.509 56.795 57.345 -0.068 0.000 1.288 129 W CB 0.358 29.835 29.460 0.027 0.000 1.312 129 W HN 0.075 nan 8.180 nan 0.000 0.559 130 K N 4.805 125.054 120.400 -0.251 0.000 2.185 130 K HA 0.117 4.437 4.320 -0.001 0.000 0.269 130 K C 1.394 177.888 176.600 -0.177 0.000 0.987 130 K CA -0.548 55.448 56.287 -0.485 0.000 0.865 130 K CB 1.392 33.398 32.500 -0.823 0.000 1.090 130 K HN 0.541 nan 8.250 nan 0.000 0.450 131 K N 2.337 122.668 120.400 -0.116 0.000 2.147 131 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 131 K C 0.144 176.811 176.600 0.112 0.000 1.049 131 K CA 1.746 58.163 56.287 0.217 0.000 0.936 131 K CB -0.028 32.609 32.500 0.228 0.000 0.722 131 K HN 0.600 nan 8.250 nan 0.000 0.446 132 D N -0.413 119.977 120.400 -0.017 0.000 2.378 132 D HA -0.141 4.499 4.640 -0.001 0.000 0.227 132 D C 0.820 177.211 176.300 0.152 0.000 1.012 132 D CA 0.385 54.397 54.000 0.021 0.000 0.905 132 D CB -0.191 40.573 40.800 -0.061 0.000 0.895 132 D HN 0.370 nan 8.370 nan 0.000 0.532 133 W N 0.811 122.016 121.300 -0.158 0.000 3.107 133 W HA 0.082 4.742 4.660 -0.000 0.000 0.293 133 W C 0.512 176.919 176.519 -0.185 0.000 1.239 133 W CA -0.314 56.910 57.345 -0.201 0.000 1.653 133 W CB -0.281 29.039 29.460 -0.232 0.000 1.068 133 W HN 0.028 nan 8.180 nan 0.000 0.615 134 H N 0.685 119.879 119.070 0.208 0.000 2.820 134 H HA 0.244 4.800 4.556 -0.001 0.000 0.248 134 H C 0.420 175.738 175.328 -0.018 0.000 1.714 134 H CA -0.331 55.747 56.048 0.051 0.000 1.334 134 H CB -0.638 29.241 29.762 0.195 0.000 1.693 134 H HN -0.135 nan 8.280 nan 0.000 0.548 135 I N 0.819 121.354 120.570 -0.058 0.000 2.779 135 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 135 I C 1.087 177.202 176.117 -0.003 0.000 1.134 135 I CA 0.429 61.739 61.300 0.016 0.000 1.398 135 I CB 1.076 39.089 38.000 0.021 0.000 1.404 135 I HN 0.513 nan 8.210 nan 0.000 0.587 136 G N 3.869 112.784 108.800 0.191 0.000 2.660 136 G HA2 0.599 4.559 3.960 -0.001 0.000 0.290 136 G HA3 0.599 4.559 3.960 -0.001 0.000 0.290 136 G C -1.926 173.012 174.900 0.063 0.000 1.432 136 G CA -0.380 44.823 45.100 0.171 0.000 0.807 136 G HN 0.363 nan 8.290 nan 0.000 0.485 137 V N 0.683 120.557 119.914 -0.067 0.000 2.531 137 V HA 0.604 4.724 4.120 -0.001 0.000 0.301 137 V C 0.035 176.090 176.094 -0.065 0.000 1.034 137 V CA -0.742 61.421 62.300 -0.228 0.000 0.865 137 V CB 1.535 33.066 31.823 -0.486 0.000 0.995 137 V HN 0.746 nan 8.190 nan 0.000 0.424 138 R N 2.239 122.726 120.500 -0.021 0.000 2.828 138 R HA 0.770 5.110 4.340 -0.001 0.000 0.264 138 R C -0.992 175.350 176.300 0.070 0.000 1.022 138 R CA -0.836 55.279 56.100 0.025 0.000 1.021 138 R CB 2.279 32.586 30.300 0.011 0.000 1.163 138 R HN 0.529 nan 8.270 nan 0.000 0.494 139 V N 2.154 122.078 119.914 0.017 0.000 2.775 139 V HA 0.044 4.163 4.120 -0.001 0.000 0.299 139 V C 1.390 177.426 176.094 -0.096 0.000 1.062 139 V CA -0.130 62.115 62.300 -0.091 0.000 1.063 139 V CB 1.306 33.042 31.823 -0.145 0.000 0.994 139 V HN 0.747 nan 8.190 nan 0.000 0.483 140 K N 1.414 121.725 120.400 -0.148 0.000 2.026 140 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 140 K C 1.879 178.432 176.600 -0.078 0.000 1.048 140 K CA 1.422 57.651 56.287 -0.098 0.000 0.929 140 K CB 0.056 32.489 32.500 -0.111 0.000 0.713 140 K HN 0.655 nan 8.250 nan 0.000 0.439 141 E N -0.403 119.739 120.200 -0.097 0.000 2.086 141 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 141 E C 2.150 178.715 176.600 -0.059 0.000 0.975 141 E CA 1.595 57.952 56.400 -0.072 0.000 0.813 141 E CB -0.076 29.577 29.700 -0.078 0.000 0.768 141 E HN 0.439 nan 8.360 nan 0.000 0.457 142 T N -1.875 112.638 114.554 -0.068 0.000 2.976 142 T HA -0.041 4.309 4.350 -0.001 0.000 0.257 142 T C 0.894 175.569 174.700 -0.041 0.000 1.051 142 T CA 0.559 62.627 62.100 -0.053 0.000 1.141 142 T CB 0.271 69.102 68.868 -0.061 0.000 0.881 142 T HN -0.112 nan 8.240 nan 0.000 0.461 143 Q N -0.290 119.485 119.800 -0.042 0.000 2.429 143 Q HA -0.125 4.215 4.340 -0.001 0.000 0.232 143 Q C -0.097 175.888 176.000 -0.026 0.000 0.724 143 Q CA 0.775 56.562 55.803 -0.027 0.000 1.287 143 Q CB -1.961 26.766 28.738 -0.019 0.000 1.429 143 Q HN 0.737 nan 8.270 nan 0.000 0.721 144 K N 1.314 121.691 120.400 -0.038 0.000 2.383 144 K HA 0.211 4.531 4.320 -0.001 0.000 0.286 144 K C 0.064 176.646 176.600 -0.031 0.000 1.051 144 K CA -0.288 55.974 56.287 -0.042 0.000 0.974 144 K CB 0.236 32.695 32.500 -0.069 0.000 0.968 144 K HN 0.060 nan 8.250 nan 0.000 0.475 145 L N 6.852 128.064 121.223 -0.019 0.000 2.530 145 L HA -0.010 4.329 4.340 -0.001 0.000 0.273 145 L C 0.528 177.406 176.870 0.015 0.000 1.141 145 L CA 0.444 55.286 54.840 0.003 0.000 0.905 145 L CB 0.869 42.927 42.059 -0.003 0.000 1.202 145 L HN 0.581 nan 8.230 nan 0.000 0.473 146 V N 2.283 122.204 119.914 0.012 0.000 3.528 146 V HA 0.778 4.898 4.120 -0.001 0.000 0.294 146 V C 0.464 176.591 176.094 0.055 0.000 1.404 146 V CA 0.444 62.757 62.300 0.021 0.000 1.065 146 V CB -0.531 31.278 31.823 -0.023 0.000 0.904 146 V HN 0.854 nan 8.190 nan 0.000 0.435 147 A N 0.060 122.906 122.820 0.044 0.000 2.589 147 A HA 0.832 5.152 4.320 -0.001 0.000 0.296 147 A C -1.749 175.936 177.584 0.169 0.000 1.062 147 A CA -0.433 51.636 52.037 0.054 0.000 0.686 147 A CB 2.067 21.011 19.000 -0.093 0.000 1.282 147 A HN 0.774 nan 8.150 nan 0.000 0.404 148 F N 1.349 121.300 119.950 0.002 0.000 2.651 148 F HA 0.674 5.200 4.527 -0.001 0.000 0.329 148 F C -1.597 174.225 175.800 0.036 0.000 1.186 148 F CA -0.424 57.578 58.000 0.003 0.000 1.046 148 F CB 1.367 40.336 39.000 -0.052 0.000 1.296 148 F HN 0.661 nan 8.300 nan 0.000 0.497 149 I N 6.326 126.571 120.570 -0.541 0.000 2.529 149 I HA 0.509 4.679 4.170 -0.001 0.000 0.284 149 I C -1.048 174.715 176.117 -0.590 0.000 1.088 149 I CA -0.036 61.005 61.300 -0.430 0.000 1.062 149 I CB 1.295 39.200 38.000 -0.158 0.000 1.218 149 I HN 0.641 nan 8.210 nan 0.000 0.442 150 S N 6.143 121.505 115.700 -0.563 0.000 2.767 150 S HA 1.007 5.476 4.470 -0.001 0.000 0.300 150 S C -0.294 174.271 174.600 -0.057 0.000 1.123 150 S CA -0.083 57.975 58.200 -0.236 0.000 0.992 150 S CB 2.111 65.317 63.200 0.010 0.000 1.138 150 S HN 0.983 nan 8.310 nan 0.000 0.550 151 A N 0.055 122.892 122.820 0.029 0.000 2.588 151 A HA 0.843 5.163 4.320 -0.001 0.000 0.290 151 A C -1.266 176.371 177.584 0.088 0.000 1.136 151 A CA -0.893 51.108 52.037 -0.060 0.000 0.681 151 A CB 0.817 19.598 19.000 -0.365 0.000 1.282 151 A HN 1.613 nan 8.150 nan 0.000 0.421 152 I N -2.244 118.358 120.570 0.053 0.000 2.722 152 I HA 0.593 4.763 4.170 -0.001 0.000 0.292 152 I C -3.011 173.194 176.117 0.147 0.000 1.267 152 I CA -2.368 59.047 61.300 0.192 0.000 1.036 152 I CB 2.695 40.813 38.000 0.198 0.000 1.281 152 I HN 0.340 nan 8.210 nan 0.000 0.423 153 P HA 0.287 nan 4.420 nan 0.000 0.276 153 P C -0.672 176.708 177.300 0.134 0.000 1.235 153 P CA -0.063 63.184 63.100 0.245 0.000 0.772 153 P CB 1.537 33.448 31.700 0.352 0.000 0.871 154 V N 0.122 120.087 119.914 0.085 0.000 3.188 154 V HA 0.800 4.919 4.120 -0.001 0.000 0.305 154 V C -0.350 175.768 176.094 0.041 0.000 1.232 154 V CA -1.006 61.320 62.300 0.043 0.000 1.043 154 V CB 1.642 33.465 31.823 0.000 0.000 1.068 154 V HN 0.617 nan 8.190 nan 0.000 0.439 155 T N 0.491 115.055 114.554 0.016 0.000 2.823 155 T HA 0.820 5.169 4.350 -0.001 0.000 0.279 155 T C -0.544 174.148 174.700 -0.013 0.000 0.998 155 T CA -0.577 61.537 62.100 0.023 0.000 0.994 155 T CB 1.388 70.280 68.868 0.041 0.000 0.960 155 T HN 0.754 nan 8.240 nan 0.000 0.448 156 L N 1.814 123.029 121.223 -0.013 0.000 2.332 156 L HA 0.744 5.084 4.340 -0.001 0.000 0.269 156 L C 1.064 177.907 176.870 -0.045 0.000 1.016 156 L CA -1.174 53.644 54.840 -0.038 0.000 0.809 156 L CB 1.782 43.808 42.059 -0.055 0.000 1.280 156 L HN 0.999 nan 8.230 nan 0.000 0.447 157 G N 0.581 109.358 108.800 -0.038 0.000 4.804 157 G HA2 0.335 4.295 3.960 -0.001 0.000 0.310 157 G HA3 0.335 4.295 3.960 -0.001 0.000 0.310 157 G C -0.207 174.669 174.900 -0.040 0.000 1.389 157 G CA -0.195 44.889 45.100 -0.026 0.000 1.106 157 G HN 0.271 nan 8.290 nan 0.000 0.595 158 V N 1.254 121.107 119.914 -0.102 0.000 2.456 158 V HA 0.064 4.183 4.120 -0.001 0.000 0.247 158 V C 1.311 177.392 176.094 -0.022 0.000 1.056 158 V CA 0.040 62.271 62.300 -0.115 0.000 1.203 158 V CB -1.116 30.501 31.823 -0.343 0.000 1.185 158 V HN 0.832 nan 8.190 nan 0.000 0.477 159 R N 3.882 124.384 120.500 0.003 0.000 2.728 159 R HA -0.236 4.103 4.340 -0.001 0.000 0.283 159 R C 1.315 177.630 176.300 0.026 0.000 0.956 159 R CA 0.663 56.776 56.100 0.022 0.000 0.785 159 R CB -1.220 29.102 30.300 0.037 0.000 2.035 159 R HN 1.361 nan 8.270 nan 0.000 0.510 160 G N 1.694 110.501 108.800 0.013 0.000 2.708 160 G HA2 -0.449 3.511 3.960 -0.001 0.000 0.229 160 G HA3 -0.449 3.511 3.960 -0.001 0.000 0.229 160 G C 0.166 175.078 174.900 0.021 0.000 1.236 160 G CA 0.870 45.978 45.100 0.013 0.000 0.749 160 G HN 0.637 nan 8.290 nan 0.000 0.515 161 K N 1.479 121.900 120.400 0.036 0.000 2.154 161 K HA 0.557 4.877 4.320 -0.001 0.000 0.264 161 K C 0.270 176.881 176.600 0.018 0.000 1.008 161 K CA -0.244 56.070 56.287 0.046 0.000 0.937 161 K CB 0.752 33.312 32.500 0.099 0.000 1.002 161 K HN 0.412 nan 8.250 nan 0.000 0.469 162 Q N 2.882 122.700 119.800 0.030 0.000 2.303 162 Q HA 0.321 4.660 4.340 -0.001 0.000 0.257 162 Q C -1.531 174.486 176.000 0.028 0.000 0.941 162 Q CA -0.831 54.985 55.803 0.022 0.000 0.931 162 Q CB 1.298 30.060 28.738 0.041 0.000 1.215 162 Q HN 0.426 nan 8.270 nan 0.000 0.437 163 V N 7.064 126.971 119.914 -0.011 0.000 2.350 163 V HA 0.395 4.515 4.120 -0.001 0.000 0.285 163 V C -2.353 173.795 176.094 0.089 0.000 1.014 163 V CA -1.861 60.440 62.300 0.001 0.000 0.831 163 V CB 1.375 33.055 31.823 -0.240 0.000 1.000 163 V HN 0.799 nan 8.190 nan 0.000 0.433 164 P HA 0.375 nan 4.420 nan 0.000 0.286 164 P C -0.311 177.103 177.300 0.190 0.000 1.321 164 P CA 0.169 63.366 63.100 0.162 0.000 0.790 164 P CB 1.060 32.857 31.700 0.163 0.000 0.897 165 S N 2.669 118.447 115.700 0.131 0.000 3.144 165 S HA 0.773 5.243 4.470 -0.001 0.000 0.325 165 S C -0.720 173.906 174.600 0.043 0.000 1.161 165 S CA -0.825 57.444 58.200 0.115 0.000 0.920 165 S CB 1.365 64.660 63.200 0.158 0.000 1.340 165 S HN 0.314 nan 8.310 nan 0.000 0.681 166 V N 0.522 120.436 119.914 0.001 0.000 2.752 166 V HA 0.489 4.608 4.120 -0.001 0.000 0.302 166 V C -1.803 174.263 176.094 -0.046 0.000 1.133 166 V CA -0.424 61.827 62.300 -0.081 0.000 0.919 166 V CB 1.691 33.321 31.823 -0.321 0.000 1.026 166 V HN 0.930 nan 8.190 nan 0.000 0.429 167 E N 5.580 125.776 120.200 -0.006 0.000 2.223 167 E HA 0.406 4.755 4.350 -0.001 0.000 0.282 167 E C -0.888 175.712 176.600 -0.001 0.000 1.046 167 E CA -0.342 56.078 56.400 0.033 0.000 0.857 167 E CB 1.652 31.392 29.700 0.067 0.000 1.055 167 E HN 0.571 nan 8.360 nan 0.000 0.409 168 I N 3.966 124.539 120.570 0.005 0.000 2.353 168 I HA 0.214 4.384 4.170 -0.001 0.000 0.293 168 I C 0.212 176.335 176.117 0.011 0.000 0.992 168 I CA -0.021 61.263 61.300 -0.027 0.000 1.268 168 I CB 0.838 38.783 38.000 -0.091 0.000 1.387 168 I HN 0.415 nan 8.210 nan 0.000 0.478 169 N N 4.076 122.772 118.700 -0.008 0.000 2.825 169 N HA 0.415 5.155 4.740 -0.001 0.000 0.253 169 N C -0.696 174.818 175.510 0.006 0.000 1.426 169 N CA -0.587 52.379 53.050 -0.140 0.000 0.851 169 N CB 1.570 39.799 38.487 -0.431 0.000 1.470 169 N HN 0.421 nan 8.380 nan 0.000 0.517 170 F N -1.089 118.977 119.950 0.193 0.000 3.080 170 F HA -0.244 4.283 4.527 -0.001 0.000 0.292 170 F C 0.327 176.266 175.800 0.232 0.000 0.891 170 F CA -0.189 57.915 58.000 0.173 0.000 1.086 170 F CB -1.341 37.715 39.000 0.095 0.000 1.095 170 F HN 0.298 nan 8.300 nan 0.000 0.633 171 L N 1.349 122.771 121.223 0.331 0.000 2.455 171 L HA 0.521 4.860 4.340 -0.001 0.000 0.272 171 L C 0.034 177.119 176.870 0.359 0.000 1.174 171 L CA -0.265 54.725 54.840 0.250 0.000 0.869 171 L CB 1.098 43.250 42.059 0.155 0.000 1.130 171 L HN 0.407 nan 8.230 nan 0.000 0.474 172 C N 4.920 124.391 119.300 0.284 0.000 2.891 172 C HA 0.722 5.181 4.460 -0.001 0.000 0.342 172 C C -1.012 174.082 174.990 0.173 0.000 1.126 172 C CA -0.597 58.591 59.018 0.284 0.000 1.322 172 C CB 1.338 29.290 27.740 0.353 0.000 1.763 172 C HN 0.699 nan 8.230 nan 0.000 0.491 173 V N 5.014 125.008 119.914 0.132 0.000 2.487 173 V HA 0.357 4.477 4.120 -0.001 0.000 0.298 173 V C 0.048 176.215 176.094 0.121 0.000 1.028 173 V CA -0.394 61.960 62.300 0.089 0.000 0.860 173 V CB 1.418 33.257 31.823 0.026 0.000 0.991 173 V HN 0.994 nan 8.190 nan 0.000 0.427 174 H N 4.273 123.369 119.070 0.043 0.000 3.195 174 H HA -0.095 4.461 4.556 -0.001 0.000 0.302 174 H C 1.534 176.888 175.328 0.043 0.000 0.950 174 H CA 1.132 57.211 56.048 0.052 0.000 1.398 174 H CB 0.787 30.577 29.762 0.046 0.000 1.377 174 H HN 0.753 nan 8.280 nan 0.000 0.572 175 K N 3.177 123.376 120.400 -0.335 0.000 2.173 175 K HA -0.262 4.058 4.320 -0.001 0.000 0.207 175 K C 1.380 177.936 176.600 -0.072 0.000 1.046 175 K CA 1.773 57.953 56.287 -0.179 0.000 0.929 175 K CB 0.047 32.429 32.500 -0.195 0.000 0.720 175 K HN 0.581 nan 8.250 nan 0.000 0.453 176 Q N 0.681 120.472 119.800 -0.015 0.000 2.224 176 Q HA 0.018 4.357 4.340 -0.001 0.000 0.203 176 Q C 1.417 177.505 176.000 0.146 0.000 0.970 176 Q CA 1.045 56.934 55.803 0.143 0.000 0.865 176 Q CB 0.047 28.967 28.738 0.303 0.000 0.922 176 Q HN 0.471 nan 8.270 nan 0.000 0.445 177 L N 1.012 122.339 121.223 0.173 0.000 3.034 177 L HA 0.254 4.594 4.340 -0.001 0.000 0.245 177 L C 0.229 177.125 176.870 0.043 0.000 1.295 177 L CA -0.232 54.670 54.840 0.103 0.000 1.068 177 L CB 0.236 42.353 42.059 0.096 0.000 1.426 177 L HN -0.137 nan 8.230 nan 0.000 0.531 178 R N -0.296 120.227 120.500 0.039 0.000 2.459 178 R HA 0.365 4.705 4.340 -0.001 0.000 0.281 178 R C 0.733 177.044 176.300 0.019 0.000 1.050 178 R CA -0.269 55.844 56.100 0.021 0.000 1.055 178 R CB 1.135 31.446 30.300 0.018 0.000 1.045 178 R HN 0.149 nan 8.270 nan 0.000 0.495 179 S N 0.866 116.575 115.700 0.014 0.000 3.586 179 S HA -0.091 4.379 4.470 -0.001 0.000 0.309 179 S C 0.427 175.030 174.600 0.006 0.000 1.195 179 S CA 0.906 59.116 58.200 0.017 0.000 0.895 179 S CB -0.725 62.491 63.200 0.026 0.000 0.983 179 S HN 0.613 nan 8.310 nan 0.000 0.563 180 K N 0.488 120.880 120.400 -0.013 0.000 2.358 180 K HA 0.260 4.580 4.320 -0.001 0.000 0.197 180 K C 0.882 177.450 176.600 -0.054 0.000 1.025 180 K CA -0.225 56.046 56.287 -0.027 0.000 1.104 180 K CB 0.113 32.588 32.500 -0.040 0.000 0.855 180 K HN 0.309 nan 8.250 nan 0.000 0.531 181 R N 0.196 120.661 120.500 -0.059 0.000 3.758 181 R HA -0.186 4.153 4.340 -0.001 0.000 0.299 181 R C 0.897 177.106 176.300 -0.153 0.000 1.182 181 R CA 0.277 56.320 56.100 -0.096 0.000 0.809 181 R CB -2.420 27.841 30.300 -0.066 0.000 1.249 181 R HN 0.213 nan 8.270 nan 0.000 0.497 182 L N -0.434 120.696 121.223 -0.156 0.000 2.446 182 L HA 0.059 4.398 4.340 -0.001 0.000 0.219 182 L C 1.829 178.577 176.870 -0.204 0.000 1.116 182 L CA 1.750 56.472 54.840 -0.196 0.000 0.844 182 L CB 0.010 41.924 42.059 -0.241 0.000 0.970 182 L HN 0.161 nan 8.230 nan 0.000 0.457 183 T N 0.669 115.103 114.554 -0.199 0.000 2.652 183 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 183 T C -0.490 173.971 174.700 -0.398 0.000 1.039 183 T CA 1.878 63.851 62.100 -0.211 0.000 1.153 183 T CB -1.058 67.731 68.868 -0.133 0.000 0.863 183 T HN 0.239 nan 8.240 nan 0.000 0.428 184 P HA -0.097 nan 4.420 nan 0.000 0.215 184 P C 1.706 178.646 177.300 -0.600 0.000 1.163 184 P CA 0.843 63.190 63.100 -1.254 0.000 0.894 184 P CB -0.330 30.640 31.700 -1.217 0.000 0.791 185 V N -0.972 118.756 119.914 -0.310 0.000 2.332 185 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 185 V C 2.458 178.581 176.094 0.049 0.000 1.055 185 V CA 1.729 63.985 62.300 -0.073 0.000 1.038 185 V CB -1.358 30.466 31.823 0.002 0.000 0.651 185 V HN 0.072 nan 8.190 nan 0.000 0.450 186 L N -0.976 120.254 121.223 0.012 0.000 2.201 186 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 186 L C 2.212 179.048 176.870 -0.057 0.000 1.105 186 L CA 1.363 56.261 54.840 0.097 0.000 0.775 186 L CB -0.367 41.697 42.059 0.008 0.000 0.913 186 L HN 0.279 nan 8.230 nan 0.000 0.440 187 I N -0.723 119.749 120.570 -0.164 0.000 2.235 187 I HA -0.224 3.945 4.170 -0.001 0.000 0.241 187 I C 2.401 178.415 176.117 -0.172 0.000 1.085 187 I CA 1.038 62.223 61.300 -0.192 0.000 1.378 187 I CB -0.252 37.632 38.000 -0.193 0.000 1.076 187 I HN 0.059 nan 8.210 nan 0.000 0.415 188 K N 0.479 120.810 120.400 -0.116 0.000 2.127 188 K HA -0.288 4.031 4.320 -0.001 0.000 0.208 188 K C 2.060 178.571 176.600 -0.149 0.000 1.047 188 K CA 1.952 58.198 56.287 -0.068 0.000 0.927 188 K CB -0.148 32.340 32.500 -0.021 0.000 0.716 188 K HN 0.191 nan 8.250 nan 0.000 0.450 189 E N 0.877 120.950 120.200 -0.212 0.000 2.072 189 E HA -0.085 4.265 4.350 -0.001 0.000 0.190 189 E C 1.739 178.134 176.600 -0.341 0.000 0.982 189 E CA 0.656 56.826 56.400 -0.383 0.000 0.803 189 E CB -0.006 29.236 29.700 -0.764 0.000 0.755 189 E HN 0.102 nan 8.360 nan 0.000 0.453 190 I N 0.796 121.190 120.570 -0.293 0.000 2.614 190 I HA -0.167 4.003 4.170 -0.001 0.000 0.258 190 I C 1.321 177.217 176.117 -0.369 0.000 1.189 190 I CA 1.289 62.394 61.300 -0.324 0.000 1.462 190 I CB -0.701 37.114 38.000 -0.309 0.000 1.092 190 I HN 0.202 nan 8.210 nan 0.000 0.442 191 T N 0.565 114.928 114.554 -0.319 0.000 2.770 191 T HA -0.160 4.189 4.350 -0.001 0.000 0.263 191 T C 1.978 176.540 174.700 -0.229 0.000 1.039 191 T CA 1.130 63.053 62.100 -0.295 0.000 1.142 191 T CB -0.220 68.519 68.868 -0.215 0.000 0.868 191 T HN 0.342 nan 8.240 nan 0.000 0.435 192 R N 1.202 121.587 120.500 -0.191 0.000 2.083 192 R HA -0.087 4.253 4.340 -0.001 0.000 0.237 192 R C 2.487 178.689 176.300 -0.163 0.000 1.137 192 R CA 1.430 57.435 56.100 -0.159 0.000 0.951 192 R CB -0.112 30.089 30.300 -0.166 0.000 0.851 192 R HN 0.280 nan 8.270 nan 0.000 0.434 193 R N -0.113 120.288 120.500 -0.165 0.000 2.115 193 R HA -0.052 4.287 4.340 -0.001 0.000 0.230 193 R C 2.243 178.612 176.300 0.116 0.000 1.111 193 R CA 1.250 57.331 56.100 -0.032 0.000 0.976 193 R CB -0.067 30.241 30.300 0.014 0.000 0.870 193 R HN 0.180 nan 8.270 nan 0.000 0.445 194 V N 1.249 121.080 119.914 -0.138 0.000 2.379 194 V HA -0.165 3.954 4.120 -0.001 0.000 0.243 194 V C 1.652 177.582 176.094 -0.273 0.000 1.035 194 V CA 1.556 63.743 62.300 -0.189 0.000 1.035 194 V CB -0.563 30.899 31.823 -0.601 0.000 0.673 194 V HN 0.378 nan 8.190 nan 0.000 0.457 195 N N 0.072 118.494 118.700 -0.464 0.000 2.137 195 N HA -0.208 4.532 4.740 -0.001 0.000 0.190 195 N C 1.577 176.630 175.510 -0.762 0.000 1.017 195 N CA 0.887 53.375 53.050 -0.936 0.000 0.859 195 N CB -0.098 37.959 38.487 -0.716 0.000 1.002 195 N HN 0.196 nan 8.380 nan 0.000 0.428 196 K N 0.680 120.892 120.400 -0.315 0.000 2.630 196 K HA 0.064 4.384 4.320 -0.001 0.000 0.204 196 K C -0.189 176.347 176.600 -0.107 0.000 1.024 196 K CA 0.202 56.402 56.287 -0.145 0.000 1.157 196 K CB -0.281 32.173 32.500 -0.077 0.000 0.899 196 K HN 0.327 nan 8.250 nan 0.000 0.501 197 C N -0.447 118.765 119.300 -0.145 0.000 3.386 197 C HA 0.137 4.597 4.460 -0.001 0.000 0.279 197 C C 0.285 175.233 174.990 -0.070 0.000 1.508 197 C CA -0.601 58.377 59.018 -0.066 0.000 1.801 197 C CB -0.420 27.351 27.740 0.051 0.000 2.798 197 C HN 0.558 nan 8.230 nan 0.000 0.605 198 D N 0.647 120.957 120.400 -0.150 0.000 3.017 198 D HA -0.135 4.504 4.640 -0.001 0.000 0.220 198 D C -0.458 175.795 176.300 -0.078 0.000 1.141 198 D CA 0.692 54.716 54.000 0.040 0.000 0.848 198 D CB -0.767 40.131 40.800 0.164 0.000 1.102 198 D HN 0.318 nan 8.370 nan 0.000 0.427 199 I N 0.002 120.312 120.570 -0.434 0.000 2.389 199 I HA 0.262 4.432 4.170 -0.001 0.000 0.288 199 I C 0.440 176.212 176.117 -0.575 0.000 0.999 199 I CA -0.442 60.691 61.300 -0.278 0.000 1.129 199 I CB 1.058 39.008 38.000 -0.083 0.000 1.288 199 I HN 0.099 nan 8.210 nan 0.000 0.444 200 W N 4.190 125.367 121.300 -0.206 0.000 2.702 200 W HA 0.250 4.909 4.660 -0.001 0.000 0.369 200 W C 0.636 176.929 176.519 -0.376 0.000 0.987 200 W CA -0.055 57.104 57.345 -0.309 0.000 1.702 200 W CB 0.383 29.624 29.460 -0.365 0.000 1.138 200 W HN 0.412 nan 8.180 nan 0.000 0.552 201 H N -0.264 118.987 119.070 0.301 0.000 2.908 201 H HA 0.878 5.434 4.556 -0.001 0.000 0.350 201 H C -0.441 175.018 175.328 0.217 0.000 1.217 201 H CA -1.015 55.222 56.048 0.314 0.000 1.168 201 H CB 1.513 31.423 29.762 0.247 0.000 1.891 201 H HN -0.211 nan 8.280 nan 0.000 0.566 202 A N 0.757 123.825 122.820 0.413 0.000 2.612 202 A HA 0.492 4.812 4.320 -0.001 0.000 0.293 202 A C -1.940 175.835 177.584 0.318 0.000 1.075 202 A CA -0.547 51.642 52.037 0.255 0.000 0.680 202 A CB 1.917 20.983 19.000 0.110 0.000 1.279 202 A HN 0.413 nan 8.150 nan 0.000 0.411 203 L N 1.766 123.141 121.223 0.253 0.000 2.349 203 L HA 0.863 5.202 4.340 -0.001 0.000 0.278 203 L C -1.414 175.661 176.870 0.341 0.000 0.996 203 L CA -0.350 54.657 54.840 0.277 0.000 0.825 203 L CB 1.402 43.567 42.059 0.176 0.000 1.243 203 L HN 0.903 nan 8.230 nan 0.000 0.412 204 Y N 1.336 121.723 120.300 0.146 0.000 2.524 204 Y HA 0.895 5.444 4.550 -0.001 0.000 0.347 204 Y C -0.738 175.250 175.900 0.146 0.000 1.005 204 Y CA -1.109 57.057 58.100 0.109 0.000 1.025 204 Y CB 1.140 39.648 38.460 0.080 0.000 1.275 204 Y HN 0.646 nan 8.280 nan 0.000 0.460 205 T N 0.371 114.966 114.554 0.070 0.000 2.863 205 T HA 0.985 5.334 4.350 -0.001 0.000 0.285 205 T C -0.575 174.159 174.700 0.057 0.000 1.009 205 T CA -0.315 61.733 62.100 -0.088 0.000 0.989 205 T CB 1.646 70.308 68.868 -0.343 0.000 1.004 205 T HN 1.459 nan 8.240 nan 0.000 0.455 206 A N 1.085 123.967 122.820 0.103 0.000 2.594 206 A HA 0.872 5.192 4.320 -0.001 0.000 0.291 206 A C 0.996 178.674 177.584 0.156 0.000 1.105 206 A CA -0.467 51.661 52.037 0.152 0.000 0.694 206 A CB 0.977 20.082 19.000 0.175 0.000 1.291 206 A HN 1.110 nan 8.150 nan 0.000 0.410 207 G N 0.056 108.950 108.800 0.156 0.000 2.430 207 G HA2 0.243 4.202 3.960 -0.001 0.000 0.216 207 G HA3 0.243 4.202 3.960 -0.001 0.000 0.216 207 G C 0.795 175.808 174.900 0.189 0.000 1.146 207 G CA 1.078 46.287 45.100 0.182 0.000 0.793 207 G HN 1.057 nan 8.290 nan 0.000 0.537 208 I N -1.092 119.576 120.570 0.164 0.000 2.945 208 I HA 0.516 4.686 4.170 -0.001 0.000 0.292 208 I C -0.286 175.946 176.117 0.192 0.000 1.093 208 I CA -1.041 60.349 61.300 0.150 0.000 1.336 208 I CB 1.300 39.363 38.000 0.104 0.000 1.435 208 I HN -0.263 nan 8.210 nan 0.000 0.593 209 V N 5.163 125.180 119.914 0.173 0.000 2.407 209 V HA 0.481 4.600 4.120 -0.001 0.000 0.278 209 V C 0.237 176.446 176.094 0.192 0.000 1.037 209 V CA -0.263 62.183 62.300 0.243 0.000 0.900 209 V CB 0.854 32.802 31.823 0.209 0.000 0.983 209 V HN 0.527 nan 8.190 nan 0.000 0.459 210 L N 6.095 127.449 121.223 0.219 0.000 2.359 210 L HA 0.562 4.902 4.340 -0.001 0.000 0.256 210 L C -2.545 174.227 176.870 -0.165 0.000 1.026 210 L CA -2.038 52.717 54.840 -0.141 0.000 0.828 210 L CB 3.094 44.682 42.059 -0.786 0.000 1.406 210 L HN 0.358 nan 8.230 nan 0.000 0.413 211 P HA 0.165 nan 4.420 nan 0.000 0.267 211 P C -0.121 176.899 177.300 -0.467 0.000 1.328 211 P CA 0.333 62.947 63.100 -0.810 0.000 0.990 211 P CB 0.797 32.303 31.700 -0.322 0.000 1.168 212 A N 3.768 126.380 122.820 -0.347 0.000 2.381 212 A HA 0.119 4.438 4.320 -0.001 0.000 0.221 212 A C -2.730 174.860 177.584 0.010 0.000 2.888 212 A CA -0.445 51.555 52.037 -0.061 0.000 1.615 212 A CB -1.263 17.764 19.000 0.044 0.000 0.166 212 A HN 0.277 nan 8.150 nan 0.000 0.586 213 P HA 0.284 nan 4.420 nan 0.000 0.269 213 P C 0.883 178.079 177.300 -0.174 0.000 1.252 213 P CA 0.389 63.295 63.100 -0.323 0.000 0.780 213 P CB 1.457 33.039 31.700 -0.197 0.000 0.829 214 V N 2.597 122.411 119.914 -0.165 0.000 3.052 214 V HA 0.077 4.196 4.120 -0.001 0.000 0.254 214 V C 0.648 176.692 176.094 -0.082 0.000 1.100 214 V CA 1.424 63.677 62.300 -0.078 0.000 1.112 214 V CB 0.169 31.972 31.823 -0.033 0.000 0.738 214 V HN 0.627 nan 8.190 nan 0.000 0.469 215 S N -1.713 113.934 115.700 -0.089 0.000 2.578 215 S HA 0.531 5.000 4.470 -0.001 0.000 0.272 215 S C -0.884 173.736 174.600 0.035 0.000 1.145 215 S CA -0.281 57.875 58.200 -0.073 0.000 0.835 215 S CB 2.148 65.226 63.200 -0.204 0.000 1.104 215 S HN 0.260 nan 8.310 nan 0.000 0.458 216 T N 2.311 116.890 114.554 0.041 0.000 2.841 216 T HA 0.608 4.958 4.350 -0.001 0.000 0.285 216 T C -0.877 173.918 174.700 0.157 0.000 0.991 216 T CA -0.394 61.778 62.100 0.119 0.000 0.966 216 T CB 0.669 69.550 68.868 0.021 0.000 0.962 216 T HN 0.687 nan 8.240 nan 0.000 0.438 217 C N 2.324 121.789 119.300 0.275 0.000 2.529 217 C HA 0.726 5.185 4.460 -0.001 0.000 0.329 217 C C 0.376 175.496 174.990 0.216 0.000 1.194 217 C CA -1.028 58.113 59.018 0.204 0.000 1.779 217 C CB 1.478 29.353 27.740 0.224 0.000 2.322 217 C HN 0.876 nan 8.230 nan 0.000 0.500 218 R N 0.735 121.310 120.500 0.126 0.000 2.532 218 R HA 0.474 4.814 4.340 -0.001 0.000 0.295 218 R C -1.400 174.832 176.300 -0.113 0.000 0.968 218 R CA -0.338 55.791 56.100 0.048 0.000 0.916 218 R CB 0.817 31.177 30.300 0.099 0.000 1.124 218 R HN 0.783 nan 8.270 nan 0.000 0.463 219 Y N 1.055 121.279 120.300 -0.127 0.000 2.314 219 Y HA 0.151 4.700 4.550 -0.001 0.000 0.334 219 Y C 0.680 176.421 175.900 -0.265 0.000 1.266 219 Y CA 0.799 58.809 58.100 -0.150 0.000 1.391 219 Y CB 1.575 39.957 38.460 -0.129 0.000 1.306 219 Y HN 0.611 nan 8.280 nan 0.000 0.558 220 T N -0.738 113.731 114.554 -0.141 0.000 2.841 220 T HA 0.500 4.850 4.350 -0.001 0.000 0.296 220 T C -1.535 172.934 174.700 -0.385 0.000 1.166 220 T CA -1.147 60.825 62.100 -0.214 0.000 1.007 220 T CB 1.865 70.763 68.868 0.049 0.000 1.253 220 T HN 0.509 nan 8.240 nan 0.000 0.511 221 H N 0.536 119.725 119.070 0.200 0.000 3.018 221 H HA 0.453 5.008 4.556 -0.001 0.000 0.334 221 H C -0.754 174.528 175.328 -0.077 0.000 0.983 221 H CA -0.720 55.366 56.048 0.064 0.000 1.363 221 H CB 1.751 31.513 29.762 0.001 0.000 1.668 221 H HN 0.337 nan 8.280 nan 0.000 0.513 222 R N 3.762 124.113 120.500 -0.249 0.000 2.207 222 R HA 0.281 4.621 4.340 -0.001 0.000 0.334 222 R C -2.842 173.313 176.300 -0.242 0.000 1.013 222 R CA -1.983 53.780 56.100 -0.562 0.000 0.858 222 R CB 0.799 30.291 30.300 -1.347 0.000 1.094 222 R HN 0.343 nan 8.270 nan 0.000 0.457 223 P HA 0.143 nan 4.420 nan 0.000 0.280 223 P C 0.388 177.635 177.300 -0.089 0.000 1.300 223 P CA -0.045 63.026 63.100 -0.048 0.000 0.785 223 P CB 0.595 32.362 31.700 0.111 0.000 0.874 224 L N 2.211 123.361 121.223 -0.122 0.000 2.202 224 L HA 0.109 4.449 4.340 -0.001 0.000 0.205 224 L C 1.269 178.081 176.870 -0.097 0.000 1.083 224 L CA 0.938 55.692 54.840 -0.143 0.000 0.790 224 L CB -0.127 41.826 42.059 -0.177 0.000 0.942 224 L HN 0.419 nan 8.230 nan 0.000 0.452 225 N N -0.977 117.672 118.700 -0.085 0.000 2.723 225 N HA -0.006 4.734 4.740 -0.001 0.000 0.290 225 N C 0.550 176.048 175.510 -0.019 0.000 1.882 225 N CA -0.325 52.689 53.050 -0.061 0.000 0.851 225 N CB 0.411 38.822 38.487 -0.125 0.000 1.234 225 N HN 0.207 nan 8.380 nan 0.000 0.491 226 W N 2.423 123.659 121.300 -0.108 0.000 2.290 226 W HA -0.350 4.309 4.660 -0.001 0.000 0.323 226 W C 2.166 178.666 176.519 -0.032 0.000 1.260 226 W CA 2.033 59.332 57.345 -0.077 0.000 1.266 226 W CB 0.084 29.495 29.460 -0.081 0.000 1.149 226 W HN 0.313 nan 8.180 nan 0.000 0.482 227 K N 0.803 121.337 120.400 0.222 0.000 2.013 227 K HA -0.348 3.972 4.320 -0.001 0.000 0.225 227 K C 2.211 178.719 176.600 -0.153 0.000 1.056 227 K CA 2.869 59.209 56.287 0.089 0.000 0.971 227 K CB -0.910 31.688 32.500 0.163 0.000 0.731 227 K HN 0.184 nan 8.250 nan 0.000 0.450 228 K N -0.008 120.271 120.400 -0.202 0.000 2.103 228 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 228 K C 2.224 178.527 176.600 -0.496 0.000 1.048 228 K CA 1.705 57.697 56.287 -0.491 0.000 0.930 228 K CB -0.209 31.863 32.500 -0.714 0.000 0.716 228 K HN 0.217 nan 8.250 nan 0.000 0.444 229 L N 0.048 121.018 121.223 -0.423 0.000 2.083 229 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 229 L C 2.367 179.006 176.870 -0.386 0.000 1.083 229 L CA 1.392 56.004 54.840 -0.380 0.000 0.752 229 L CB -0.330 41.529 42.059 -0.334 0.000 0.899 229 L HN 0.294 nan 8.230 nan 0.000 0.433 230 Y N -0.060 119.782 120.300 -0.764 0.000 2.337 230 Y HA -0.130 4.420 4.550 -0.001 0.000 0.293 230 Y C 2.270 177.942 175.900 -0.381 0.000 1.123 230 Y CA 0.975 58.627 58.100 -0.746 0.000 1.201 230 Y CB 0.276 37.877 38.460 -1.432 0.000 1.011 230 Y HN 0.116 nan 8.280 nan 0.000 0.545 231 E N -0.439 119.569 120.200 -0.319 0.000 2.511 231 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 231 E C 1.312 177.839 176.600 -0.122 0.000 1.066 231 E CA 0.458 56.752 56.400 -0.176 0.000 0.871 231 E CB 0.542 30.298 29.700 0.094 0.000 0.863 231 E HN 0.366 nan 8.360 nan 0.000 0.520 232 V N 0.578 120.386 119.914 -0.177 0.000 3.477 232 V HA -0.010 4.110 4.120 -0.001 0.000 0.297 232 V C -0.212 175.888 176.094 0.010 0.000 1.433 232 V CA 0.132 62.393 62.300 -0.065 0.000 1.052 232 V CB 0.147 31.885 31.823 -0.142 0.000 0.895 232 V HN 0.041 nan 8.190 nan 0.000 0.438 233 D N -1.146 119.179 120.400 -0.125 0.000 3.090 233 D HA -0.215 4.425 4.640 -0.001 0.000 0.215 233 D C 0.610 176.828 176.300 -0.137 0.000 1.140 233 D CA 0.870 54.783 54.000 -0.145 0.000 0.937 233 D CB -1.526 39.207 40.800 -0.111 0.000 1.108 233 D HN 0.473 nan 8.370 nan 0.000 0.420 234 F N 0.036 119.827 119.950 -0.265 0.000 2.754 234 F HA 0.178 4.705 4.527 -0.001 0.000 0.297 234 F C 1.505 177.136 175.800 -0.281 0.000 1.122 234 F CA 0.895 58.721 58.000 -0.289 0.000 1.400 234 F CB 0.948 39.754 39.000 -0.323 0.000 1.117 234 F HN -0.105 nan 8.300 nan 0.000 0.587 235 T N -1.433 113.050 114.554 -0.119 0.000 2.843 235 T HA 0.669 5.019 4.350 -0.001 0.000 0.302 235 T C -0.445 174.269 174.700 0.024 0.000 1.232 235 T CA -0.457 61.595 62.100 -0.080 0.000 1.009 235 T CB 1.335 70.158 68.868 -0.075 0.000 1.254 235 T HN 0.066 nan 8.240 nan 0.000 0.504 236 G N 1.029 109.913 108.800 0.140 0.000 2.511 236 G HA2 0.663 4.623 3.960 -0.001 0.000 0.318 236 G HA3 0.663 4.623 3.960 -0.001 0.000 0.318 236 G C -1.348 173.765 174.900 0.354 0.000 1.210 236 G CA -0.780 44.474 45.100 0.256 0.000 0.969 236 G HN 0.825 nan 8.290 nan 0.000 0.484 237 L N 1.566 123.010 121.223 0.369 0.000 2.281 237 L HA 0.453 4.793 4.340 -0.001 0.000 0.285 237 L C -1.816 175.128 176.870 0.124 0.000 1.074 237 L CA -1.355 53.610 54.840 0.208 0.000 0.817 237 L CB 1.089 43.225 42.059 0.128 0.000 1.168 237 L HN 0.255 nan 8.230 nan 0.000 0.434 238 P HA 0.168 nan 4.420 nan 0.000 0.272 238 P C -1.347 176.014 177.300 0.102 0.000 1.223 238 P CA -0.397 62.707 63.100 0.007 0.000 0.784 238 P CB 0.422 31.995 31.700 -0.212 0.000 0.923 239 D N 0.613 121.082 120.400 0.115 0.000 2.414 239 D HA 0.302 4.942 4.640 -0.001 0.000 0.242 239 D C 1.186 177.574 176.300 0.147 0.000 1.129 239 D CA 1.022 55.090 54.000 0.113 0.000 0.885 239 D CB -0.093 40.754 40.800 0.077 0.000 1.198 239 D HN 0.656 nan 8.370 nan 0.000 0.437 240 G N 2.201 111.041 108.800 0.068 0.000 2.371 240 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.299 240 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.299 240 G C -0.323 174.502 174.900 -0.127 0.000 1.014 240 G CA 0.192 45.280 45.100 -0.020 0.000 1.097 240 G HN 0.665 nan 8.290 nan 0.000 0.512 241 H N -0.628 118.416 119.070 -0.044 0.000 2.947 241 H HA 0.316 4.871 4.556 -0.001 0.000 0.354 241 H C 0.097 175.370 175.328 -0.093 0.000 1.085 241 H CA -0.153 55.845 56.048 -0.082 0.000 1.253 241 H CB 1.816 31.514 29.762 -0.107 0.000 1.757 241 H HN 0.227 nan 8.280 nan 0.000 0.523 242 T N 1.835 116.381 114.554 -0.014 0.000 2.913 242 T HA -0.026 4.323 4.350 -0.001 0.000 0.297 242 T C 1.576 176.216 174.700 -0.100 0.000 1.029 242 T CA -0.332 61.742 62.100 -0.043 0.000 1.104 242 T CB 1.591 70.426 68.868 -0.055 0.000 0.964 242 T HN 0.666 nan 8.240 nan 0.000 0.532 243 E N 1.463 121.624 120.200 -0.065 0.000 2.070 243 E HA -0.268 4.082 4.350 -0.001 0.000 0.197 243 E C 2.004 178.507 176.600 -0.162 0.000 1.004 243 E CA 1.762 58.125 56.400 -0.063 0.000 0.805 243 E CB 0.010 29.767 29.700 0.095 0.000 0.744 243 E HN 0.833 nan 8.360 nan 0.000 0.451 244 E N 0.219 120.368 120.200 -0.084 0.000 2.070 244 E HA -0.272 4.077 4.350 -0.001 0.000 0.197 244 E C 1.699 178.195 176.600 -0.173 0.000 1.004 244 E CA 1.772 58.117 56.400 -0.091 0.000 0.805 244 E CB -0.105 29.565 29.700 -0.049 0.000 0.744 244 E HN 0.281 nan 8.360 nan 0.000 0.451 245 D N -0.043 120.252 120.400 -0.174 0.000 2.158 245 D HA -0.206 4.434 4.640 -0.001 0.000 0.197 245 D C 1.920 178.041 176.300 -0.299 0.000 0.995 245 D CA 1.272 55.173 54.000 -0.165 0.000 0.846 245 D CB -0.133 40.635 40.800 -0.053 0.000 0.941 245 D HN 0.320 nan 8.370 nan 0.000 0.456 246 M N -0.089 119.165 119.600 -0.577 0.000 2.156 246 M HA -0.020 4.460 4.480 -0.001 0.000 0.264 246 M C 2.490 178.349 176.300 -0.735 0.000 1.067 246 M CA 0.703 55.421 55.300 -0.970 0.000 1.131 246 M CB -0.863 30.443 32.600 -2.157 0.000 1.368 246 M HN 0.063 nan 8.290 nan 0.000 0.416 247 I N 0.527 120.790 120.570 -0.511 0.000 2.208 247 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 247 I C 2.652 178.683 176.117 -0.143 0.000 1.097 247 I CA 1.351 62.547 61.300 -0.172 0.000 1.363 247 I CB -0.790 37.193 38.000 -0.027 0.000 1.051 247 I HN 0.207 nan 8.210 nan 0.000 0.413 248 A N 0.393 123.118 122.820 -0.158 0.000 1.930 248 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 248 A C 2.239 179.751 177.584 -0.119 0.000 1.175 248 A CA 1.851 53.821 52.037 -0.113 0.000 0.627 248 A CB -0.497 18.445 19.000 -0.098 0.000 0.815 248 A HN 0.431 nan 8.150 nan 0.000 0.443 249 E N 0.889 120.986 120.200 -0.172 0.000 2.051 249 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 249 E C 1.175 177.700 176.600 -0.126 0.000 0.991 249 E CA 1.624 57.930 56.400 -0.157 0.000 0.799 249 E CB -0.148 29.422 29.700 -0.218 0.000 0.748 249 E HN 0.555 nan 8.360 nan 0.000 0.449 250 N N 0.333 118.948 118.700 -0.141 0.000 2.322 250 N HA 0.118 4.857 4.740 -0.001 0.000 0.194 250 N C -0.753 174.717 175.510 -0.068 0.000 1.126 250 N CA 0.637 53.630 53.050 -0.094 0.000 0.845 250 N CB 0.427 38.868 38.487 -0.077 0.000 0.976 250 N HN 0.143 nan 8.380 nan 0.000 0.475 251 A N 1.276 124.058 122.820 -0.063 0.000 2.513 251 A HA 0.124 4.443 4.320 -0.001 0.000 0.274 251 A C 0.202 177.761 177.584 -0.041 0.000 1.115 251 A CA 0.032 52.039 52.037 -0.049 0.000 0.792 251 A CB -0.398 18.576 19.000 -0.045 0.000 1.053 251 A HN 0.126 nan 8.150 nan 0.000 0.515 252 L N 4.711 125.890 121.223 -0.074 0.000 2.399 252 L HA 0.538 4.877 4.340 -0.001 0.000 0.265 252 L C -1.307 175.497 176.870 -0.110 0.000 1.089 252 L CA -1.264 53.506 54.840 -0.117 0.000 0.802 252 L CB 0.622 42.549 42.059 -0.219 0.000 1.180 252 L HN 0.586 nan 8.230 nan 0.000 0.454 253 P HA 0.282 nan 4.420 nan 0.000 0.277 253 P C -0.498 176.724 177.300 -0.131 0.000 1.271 253 P CA -0.472 62.566 63.100 -0.103 0.000 0.795 253 P CB 0.867 32.519 31.700 -0.080 0.000 1.101 254 A N 0.135 122.899 122.820 -0.093 0.000 1.984 254 A HA 0.071 4.391 4.320 -0.001 0.000 0.214 254 A C 0.971 178.502 177.584 -0.089 0.000 1.173 254 A CA 0.958 52.943 52.037 -0.086 0.000 0.673 254 A CB -0.274 18.693 19.000 -0.054 0.000 0.830 254 A HN 0.503 nan 8.150 nan 0.000 0.453 255 K N 1.120 121.472 120.400 -0.079 0.000 2.164 255 K HA 0.425 4.745 4.320 -0.001 0.000 0.258 255 K C -0.510 176.034 176.600 -0.093 0.000 0.951 255 K CA -0.289 55.957 56.287 -0.068 0.000 0.844 255 K CB 1.473 33.952 32.500 -0.036 0.000 1.099 255 K HN 0.361 nan 8.250 nan 0.000 0.435 256 T N -0.282 114.218 114.554 -0.090 0.000 2.898 256 T HA 0.163 4.513 4.350 -0.001 0.000 0.301 256 T C 0.814 175.489 174.700 -0.043 0.000 1.049 256 T CA -0.441 61.599 62.100 -0.099 0.000 1.095 256 T CB 1.361 70.174 68.868 -0.091 0.000 0.976 256 T HN 0.499 nan 8.240 nan 0.000 0.539 257 K N 0.238 120.623 120.400 -0.025 0.000 2.287 257 K HA 0.082 4.402 4.320 -0.001 0.000 0.199 257 K C 1.064 177.678 176.600 0.022 0.000 1.061 257 K CA 0.327 56.622 56.287 0.013 0.000 0.976 257 K CB 0.192 32.722 32.500 0.050 0.000 0.898 257 K HN 0.864 nan 8.250 nan 0.000 0.492 258 T N 0.375 114.947 114.554 0.030 0.000 2.834 258 T HA 0.408 4.758 4.350 -0.001 0.000 0.298 258 T C 0.249 174.974 174.700 0.041 0.000 0.966 258 T CA -0.778 61.345 62.100 0.038 0.000 1.141 258 T CB 1.205 70.105 68.868 0.053 0.000 0.905 258 T HN 0.150 nan 8.240 nan 0.000 0.535 259 A N 2.848 125.689 122.820 0.034 0.000 2.520 259 A HA 0.534 4.853 4.320 -0.001 0.000 0.235 259 A C 1.642 179.249 177.584 0.040 0.000 1.065 259 A CA 0.001 52.057 52.037 0.032 0.000 0.764 259 A CB -1.097 17.919 19.000 0.026 0.000 1.002 259 A HN 2.441 nan 8.150 nan 0.000 0.502 260 G N 0.282 109.105 108.800 0.038 0.000 2.273 260 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.280 260 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.280 260 G C -0.064 174.867 174.900 0.052 0.000 1.047 260 G CA 0.508 45.633 45.100 0.041 0.000 0.869 260 G HN 0.981 nan 8.290 nan 0.000 0.502 261 L N -0.172 121.087 121.223 0.060 0.000 2.289 261 L HA 0.839 5.178 4.340 -0.001 0.000 0.285 261 L C 0.897 177.822 176.870 0.092 0.000 1.049 261 L CA -0.928 53.959 54.840 0.078 0.000 0.804 261 L CB 0.783 42.895 42.059 0.088 0.000 1.195 261 L HN 0.635 nan 8.230 nan 0.000 0.428 262 R N 2.811 123.376 120.500 0.110 0.000 2.909 262 R HA 0.552 4.892 4.340 -0.001 0.000 0.262 262 R C -1.202 175.192 176.300 0.157 0.000 1.095 262 R CA -1.170 55.009 56.100 0.131 0.000 0.965 262 R CB 1.285 31.630 30.300 0.076 0.000 1.300 262 R HN 0.287 nan 8.270 nan 0.000 0.442 263 K N -0.137 120.313 120.400 0.083 0.000 2.318 263 K HA 0.291 4.611 4.320 -0.001 0.000 0.243 263 K C -0.560 176.001 176.600 -0.066 0.000 1.047 263 K CA -0.683 55.567 56.287 -0.062 0.000 0.937 263 K CB 0.272 32.718 32.500 -0.088 0.000 1.225 263 K HN 0.292 nan 8.250 nan 0.000 0.506 264 L N 1.771 122.925 121.223 -0.115 0.000 2.297 264 L HA 0.253 4.593 4.340 -0.001 0.000 0.277 264 L C -0.841 176.001 176.870 -0.047 0.000 1.040 264 L CA -0.174 54.626 54.840 -0.066 0.000 0.867 264 L CB 0.234 42.253 42.059 -0.065 0.000 1.244 264 L HN 0.314 nan 8.230 nan 0.000 0.433 265 K N 1.962 122.347 120.400 -0.024 0.000 2.126 265 K HA 0.194 4.514 4.320 -0.001 0.000 0.257 265 K C 0.983 177.584 176.600 0.001 0.000 1.007 265 K CA -0.190 56.089 56.287 -0.012 0.000 0.928 265 K CB 1.200 33.698 32.500 -0.004 0.000 1.013 265 K HN 0.431 nan 8.250 nan 0.000 0.473 266 K N 1.436 121.841 120.400 0.008 0.000 2.152 266 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 266 K C 0.811 177.421 176.600 0.016 0.000 1.048 266 K CA 1.831 58.130 56.287 0.020 0.000 0.933 266 K CB -0.004 32.508 32.500 0.021 0.000 0.721 266 K HN 0.560 nan 8.250 nan 0.000 0.447 267 E N 0.905 121.111 120.200 0.009 0.000 2.209 267 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 267 E C 1.289 177.892 176.600 0.005 0.000 0.993 267 E CA 1.558 57.962 56.400 0.006 0.000 0.819 267 E CB -0.138 29.566 29.700 0.006 0.000 0.745 267 E HN 0.466 nan 8.360 nan 0.000 0.477 268 D N -0.222 120.182 120.400 0.006 0.000 2.323 268 D HA 0.007 4.646 4.640 -0.001 0.000 0.209 268 D C 1.876 178.176 176.300 0.000 0.000 0.973 268 D CA 0.256 54.257 54.000 0.002 0.000 0.874 268 D CB 0.089 40.887 40.800 -0.004 0.000 0.930 268 D HN 0.230 nan 8.370 nan 0.000 0.521 269 I N 1.533 122.114 120.570 0.019 0.000 2.118 269 I HA -0.310 3.860 4.170 -0.001 0.000 0.241 269 I C 1.866 177.969 176.117 -0.023 0.000 1.070 269 I CA 1.407 62.735 61.300 0.046 0.000 1.327 269 I CB -0.166 37.887 38.000 0.088 0.000 1.034 269 I HN -0.152 nan 8.210 nan 0.000 0.405 270 D N 0.026 120.402 120.400 -0.039 0.000 2.182 270 D HA -0.227 4.412 4.640 -0.001 0.000 0.201 270 D C 2.135 178.428 176.300 -0.012 0.000 0.986 270 D CA 1.035 55.000 54.000 -0.059 0.000 0.847 270 D CB -0.128 40.639 40.800 -0.055 0.000 0.942 270 D HN 0.375 nan 8.370 nan 0.000 0.467 271 Q N -0.217 119.580 119.800 -0.005 0.000 2.083 271 Q HA -0.071 4.269 4.340 -0.001 0.000 0.198 271 Q C 2.015 178.019 176.000 0.006 0.000 0.969 271 Q CA 0.758 56.569 55.803 0.013 0.000 0.838 271 Q CB 0.265 29.011 28.738 0.014 0.000 0.900 271 Q HN 0.126 nan 8.270 nan 0.000 0.436 272 V N 0.467 120.354 119.914 -0.045 0.000 2.283 272 V HA -0.226 3.893 4.120 -0.001 0.000 0.243 272 V C 1.941 177.915 176.094 -0.199 0.000 1.039 272 V CA 1.798 64.026 62.300 -0.120 0.000 1.016 272 V CB -0.784 30.892 31.823 -0.245 0.000 0.650 272 V HN 0.435 nan 8.190 nan 0.000 0.449 273 F N 1.337 120.930 119.950 -0.596 0.000 2.085 273 F HA -0.292 4.235 4.527 -0.001 0.000 0.299 273 F C 2.499 178.115 175.800 -0.307 0.000 1.096 273 F CA 2.297 59.760 58.000 -0.895 0.000 1.227 273 F CB -0.103 38.390 39.000 -0.844 0.000 0.983 273 F HN 0.172 nan 8.300 nan 0.000 0.482 274 E N 0.513 120.767 120.200 0.091 0.000 2.007 274 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 274 E C 2.217 178.859 176.600 0.070 0.000 0.999 274 E CA 1.469 57.928 56.400 0.098 0.000 0.811 274 E CB -1.251 28.529 29.700 0.133 0.000 0.762 274 E HN 0.511 nan 8.360 nan 0.000 0.450 275 L N 0.805 122.102 121.223 0.123 0.000 2.089 275 L HA -0.218 4.122 4.340 -0.001 0.000 0.213 275 L C 2.262 179.308 176.870 0.294 0.000 1.079 275 L CA 1.655 56.633 54.840 0.231 0.000 0.758 275 L CB -0.593 41.577 42.059 0.184 0.000 0.891 275 L HN 0.067 nan 8.230 nan 0.000 0.433 276 F N 1.181 121.154 119.950 0.040 0.000 2.039 276 F HA -0.188 4.339 4.527 -0.001 0.000 0.294 276 F C 2.524 178.399 175.800 0.126 0.000 1.130 276 F CA 2.243 60.313 58.000 0.117 0.000 1.189 276 F CB -0.554 38.422 39.000 -0.041 0.000 0.983 276 F HN 0.233 nan 8.300 nan 0.000 0.471 277 K N -0.032 120.284 120.400 -0.141 0.000 2.280 277 K HA -0.174 4.146 4.320 -0.001 0.000 0.202 277 K C 2.264 178.788 176.600 -0.127 0.000 1.047 277 K CA 1.147 57.306 56.287 -0.213 0.000 0.942 277 K CB -0.404 31.956 32.500 -0.232 0.000 0.739 277 K HN 0.128 nan 8.250 nan 0.000 0.457 278 R N 0.615 121.097 120.500 -0.030 0.000 2.062 278 R HA -0.155 4.184 4.340 -0.001 0.000 0.231 278 R C 2.089 178.380 176.300 -0.015 0.000 1.136 278 R CA 1.804 57.891 56.100 -0.023 0.000 0.948 278 R CB -0.827 29.508 30.300 0.059 0.000 0.845 278 R HN 0.514 nan 8.270 nan 0.000 0.430 279 Y N 1.326 121.683 120.300 0.097 0.000 2.181 279 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 279 Y C 2.409 178.245 175.900 -0.107 0.000 1.146 279 Y CA 2.009 60.199 58.100 0.150 0.000 1.164 279 Y CB -0.170 38.456 38.460 0.277 0.000 0.982 279 Y HN 0.183 nan 8.280 nan 0.000 0.515 280 Q N 0.133 119.821 119.800 -0.186 0.000 2.297 280 Q HA -0.101 4.239 4.340 -0.001 0.000 0.204 280 Q C 1.266 177.146 176.000 -0.199 0.000 0.962 280 Q CA 1.015 56.704 55.803 -0.190 0.000 0.879 280 Q CB -0.159 28.348 28.738 -0.384 0.000 0.947 280 Q HN 0.560 nan 8.270 nan 0.000 0.462 281 S N 0.256 115.816 115.700 -0.233 0.000 3.120 281 S HA 0.037 4.506 4.470 -0.001 0.000 0.259 281 S C 0.730 175.158 174.600 -0.285 0.000 1.191 281 S CA -0.138 57.947 58.200 -0.192 0.000 1.257 281 S CB -0.308 62.806 63.200 -0.144 0.000 0.964 281 S HN 0.420 nan 8.310 nan 0.000 0.473 282 R N -0.908 119.306 120.500 -0.476 0.000 2.544 282 R HA 0.373 4.713 4.340 -0.001 0.000 0.303 282 R C -0.807 175.154 176.300 -0.565 0.000 0.939 282 R CA -0.509 55.247 56.100 -0.573 0.000 1.102 282 R CB 0.059 29.868 30.300 -0.818 0.000 1.440 282 R HN 0.383 nan 8.270 nan 0.000 0.532 283 F N 2.072 121.933 119.950 -0.149 0.000 2.404 283 F HA 0.378 4.904 4.527 -0.001 0.000 0.339 283 F C 1.262 177.015 175.800 -0.077 0.000 1.105 283 F CA -0.897 57.039 58.000 -0.107 0.000 1.087 283 F CB 1.881 40.818 39.000 -0.106 0.000 1.143 283 F HN -0.098 nan 8.300 nan 0.000 0.491 284 E N 1.222 121.492 120.200 0.117 0.000 2.110 284 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 284 E C -0.027 176.594 176.600 0.034 0.000 0.988 284 E CA 0.894 57.323 56.400 0.048 0.000 0.804 284 E CB 0.156 29.872 29.700 0.028 0.000 0.745 284 E HN 0.261 nan 8.360 nan 0.000 0.458 285 L N 1.582 122.824 121.223 0.032 0.000 2.319 285 L HA 0.329 4.669 4.340 -0.001 0.000 0.281 285 L C -0.703 176.185 176.870 0.029 0.000 1.005 285 L CA -0.570 54.268 54.840 -0.002 0.000 0.828 285 L CB 1.059 43.084 42.059 -0.058 0.000 1.227 285 L HN -0.060 nan 8.230 nan 0.000 0.415 286 I N 1.443 122.040 120.570 0.045 0.000 3.074 286 I HA 0.487 4.657 4.170 -0.001 0.000 0.310 286 I C -1.252 174.887 176.117 0.038 0.000 1.153 286 I CA -0.786 60.562 61.300 0.079 0.000 0.993 286 I CB 2.053 40.122 38.000 0.114 0.000 1.237 286 I HN 0.751 nan 8.210 nan 0.000 0.443 287 Q N 3.312 123.128 119.800 0.027 0.000 2.331 287 Q HA 0.520 4.860 4.340 -0.001 0.000 0.257 287 Q C -1.066 174.788 176.000 -0.244 0.000 0.957 287 Q CA -0.683 55.038 55.803 -0.136 0.000 0.923 287 Q CB 1.305 29.903 28.738 -0.233 0.000 1.212 287 Q HN 0.668 nan 8.270 nan 0.000 0.443 288 I N 4.129 124.609 120.570 -0.149 0.000 2.471 288 I HA 0.127 4.296 4.170 -0.001 0.000 0.286 288 I C -0.326 175.744 176.117 -0.078 0.000 1.079 288 I CA -0.058 61.215 61.300 -0.046 0.000 1.398 288 I CB 0.174 38.188 38.000 0.024 0.000 1.403 288 I HN 0.465 nan 8.210 nan 0.000 0.530 289 F N 3.798 123.851 119.950 0.172 0.000 2.399 289 F HA 0.396 4.923 4.527 -0.001 0.000 0.334 289 F C 0.889 176.959 175.800 0.449 0.000 1.097 289 F CA -0.453 57.720 58.000 0.287 0.000 1.076 289 F CB 1.749 40.945 39.000 0.327 0.000 1.162 289 F HN 0.421 nan 8.300 nan 0.000 0.495 290 T N -0.796 114.153 114.554 0.658 0.000 2.895 290 T HA 0.332 4.682 4.350 -0.001 0.000 0.283 290 T C 0.741 175.725 174.700 0.473 0.000 1.014 290 T CA -1.027 61.367 62.100 0.489 0.000 1.037 290 T CB 1.646 70.667 68.868 0.254 0.000 1.006 290 T HN 0.587 nan 8.240 nan 0.000 0.468 291 K N 0.528 120.928 120.400 0.001 0.000 2.360 291 K HA -0.153 4.167 4.320 -0.001 0.000 0.201 291 K C 1.929 178.612 176.600 0.139 0.000 1.046 291 K CA 1.163 57.376 56.287 -0.124 0.000 0.940 291 K CB 0.048 32.270 32.500 -0.463 0.000 0.748 291 K HN 0.768 nan 8.250 nan 0.000 0.465 292 E N 1.558 121.851 120.200 0.155 0.000 2.028 292 E HA -0.180 4.169 4.350 -0.001 0.000 0.190 292 E C 1.844 178.595 176.600 0.252 0.000 0.984 292 E CA 1.060 57.557 56.400 0.162 0.000 0.800 292 E CB 0.206 29.970 29.700 0.107 0.000 0.758 292 E HN 0.432 nan 8.360 nan 0.000 0.448 293 E N -0.516 119.880 120.200 0.328 0.000 2.427 293 E HA -0.131 4.219 4.350 -0.001 0.000 0.196 293 E C 1.843 178.747 176.600 0.506 0.000 1.028 293 E CA 0.222 56.859 56.400 0.395 0.000 0.864 293 E CB -0.281 29.643 29.700 0.374 0.000 0.813 293 E HN 0.253 nan 8.360 nan 0.000 0.514 294 F N 2.401 122.579 119.950 0.380 0.000 2.149 294 F HA -0.017 4.510 4.527 -0.001 0.000 0.294 294 F C 2.371 178.332 175.800 0.268 0.000 1.095 294 F CA 1.696 59.857 58.000 0.268 0.000 1.276 294 F CB 0.054 39.221 39.000 0.278 0.000 1.023 294 F HN -0.007 nan 8.300 nan 0.000 0.480 295 E N -0.839 119.590 120.200 0.381 0.000 2.085 295 E HA -0.370 3.980 4.350 -0.001 0.000 0.194 295 E C 2.167 178.861 176.600 0.157 0.000 0.994 295 E CA 1.839 58.376 56.400 0.228 0.000 0.801 295 E CB -0.443 29.380 29.700 0.205 0.000 0.743 295 E HN 0.650 nan 8.360 nan 0.000 0.453 296 H N -0.024 119.104 119.070 0.096 0.000 2.353 296 H HA -0.020 4.535 4.556 -0.001 0.000 0.300 296 H C 1.726 177.038 175.328 -0.028 0.000 1.090 296 H CA 2.291 58.364 56.048 0.043 0.000 1.327 296 H CB -0.190 29.596 29.762 0.040 0.000 1.383 296 H HN 0.173 nan 8.280 nan 0.000 0.508 297 N N -1.000 117.565 118.700 -0.226 0.000 2.244 297 N HA -0.065 4.674 4.740 -0.001 0.000 0.183 297 N C 0.238 175.496 175.510 -0.419 0.000 1.016 297 N CA 1.217 53.970 53.050 -0.495 0.000 0.866 297 N CB 0.070 38.218 38.487 -0.564 0.000 0.980 297 N HN 0.344 nan 8.380 nan 0.000 0.430 298 F N -0.519 119.379 119.950 -0.087 0.000 2.654 298 F HA 0.445 4.972 4.527 -0.001 0.000 0.303 298 F C -0.254 175.485 175.800 -0.101 0.000 1.099 298 F CA -0.204 57.738 58.000 -0.097 0.000 1.270 298 F CB 0.628 39.397 39.000 -0.385 0.000 1.024 298 F HN -0.185 nan 8.300 nan 0.000 0.548 299 I N -0.189 120.404 120.570 0.037 0.000 2.512 299 I HA 0.457 4.627 4.170 -0.001 0.000 0.287 299 I C 0.483 176.581 176.117 -0.032 0.000 1.069 299 I CA -0.704 60.585 61.300 -0.019 0.000 1.056 299 I CB 1.598 39.601 38.000 0.005 0.000 1.229 299 I HN 0.043 nan 8.210 nan 0.000 0.429 300 G N 3.817 112.549 108.800 -0.114 0.000 2.543 300 G HA2 0.253 4.212 3.960 -0.001 0.000 0.290 300 G HA3 0.253 4.212 3.960 -0.001 0.000 0.290 300 G C -0.372 174.487 174.900 -0.068 0.000 1.310 300 G CA -0.409 44.619 45.100 -0.120 0.000 1.025 300 G HN 0.652 nan 8.290 nan 0.000 0.502 301 E N -0.280 119.889 120.200 -0.053 0.000 2.534 301 E HA -0.053 4.297 4.350 -0.001 0.000 0.264 301 E C -0.127 176.450 176.600 -0.040 0.000 0.981 301 E CA -0.017 56.369 56.400 -0.023 0.000 0.948 301 E CB 0.428 30.117 29.700 -0.018 0.000 0.934 301 E HN 0.336 nan 8.360 nan 0.000 0.459 302 E N 2.694 122.885 120.200 -0.016 0.000 2.383 302 E HA -0.038 4.312 4.350 -0.001 0.000 0.257 302 E C -1.283 175.302 176.600 -0.025 0.000 1.079 302 E CA 0.517 56.905 56.400 -0.020 0.000 0.934 302 E CB -0.203 29.495 29.700 -0.003 0.000 0.978 302 E HN 0.531 nan 8.360 nan 0.000 0.462 303 S N 2.827 118.503 115.700 -0.039 0.000 3.644 303 S HA -0.163 4.307 4.470 -0.001 0.000 0.584 303 S C -0.552 174.024 174.600 -0.039 0.000 0.658 303 S CA 0.243 58.422 58.200 -0.036 0.000 1.414 303 S CB -1.378 61.811 63.200 -0.018 0.000 0.901 303 S HN 0.561 nan 8.310 nan 0.000 0.867 304 L N 3.993 125.180 121.223 -0.061 0.000 2.365 304 L HA 0.595 4.934 4.340 -0.001 0.000 0.273 304 L C -1.735 175.108 176.870 -0.044 0.000 1.000 304 L CA -2.181 52.624 54.840 -0.058 0.000 0.819 304 L CB 1.687 43.692 42.059 -0.090 0.000 1.284 304 L HN 0.260 nan 8.230 nan 0.000 0.418 305 P HA 0.010 nan 4.420 nan 0.000 0.269 305 P C 0.688 178.004 177.300 0.026 0.000 1.215 305 P CA -0.483 62.620 63.100 0.004 0.000 0.780 305 P CB 1.202 32.906 31.700 0.007 0.000 0.898 306 L N 1.856 123.117 121.223 0.064 0.000 2.137 306 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 306 L C 1.736 178.690 176.870 0.141 0.000 1.085 306 L CA 2.226 57.149 54.840 0.137 0.000 0.760 306 L CB -0.894 41.244 42.059 0.132 0.000 0.893 306 L HN 0.475 nan 8.230 nan 0.000 0.434 307 D N -1.823 118.621 120.400 0.073 0.000 2.349 307 D HA -0.133 4.507 4.640 -0.001 0.000 0.224 307 D C 1.415 177.736 176.300 0.035 0.000 1.029 307 D CA 0.676 54.706 54.000 0.050 0.000 0.879 307 D CB 0.059 40.871 40.800 0.021 0.000 0.906 307 D HN 0.453 nan 8.370 nan 0.000 0.528 308 K N -0.495 119.923 120.400 0.030 0.000 2.474 308 K HA 0.057 4.376 4.320 -0.001 0.000 0.202 308 K C 0.937 177.525 176.600 -0.018 0.000 1.248 308 K CA -0.390 55.895 56.287 -0.003 0.000 0.946 308 K CB 0.828 33.314 32.500 -0.023 0.000 1.102 308 K HN 0.017 nan 8.250 nan 0.000 0.541 309 Q N 1.931 121.712 119.800 -0.032 0.000 2.304 309 Q HA -0.029 4.311 4.340 -0.001 0.000 0.301 309 Q C 0.659 176.539 176.000 -0.200 0.000 1.063 309 Q CA -0.137 55.549 55.803 -0.194 0.000 0.947 309 Q CB 0.897 29.423 28.738 -0.353 0.000 1.201 309 Q HN -0.034 nan 8.270 nan 0.000 0.389 310 V N 4.686 124.382 119.914 -0.364 0.000 2.423 310 V HA 0.040 4.160 4.120 -0.001 0.000 0.233 310 V C 0.878 176.682 176.094 -0.483 0.000 1.067 310 V CA 0.452 62.534 62.300 -0.364 0.000 1.073 310 V CB 0.050 31.522 31.823 -0.585 0.000 0.715 310 V HN 0.711 nan 8.190 nan 0.000 0.485 311 I N 0.919 121.010 120.570 -0.800 0.000 2.359 311 I HA 0.389 4.558 4.170 -0.001 0.000 0.294 311 I C -1.468 174.299 176.117 -0.583 0.000 0.987 311 I CA -0.203 60.738 61.300 -0.598 0.000 1.225 311 I CB 1.205 38.779 38.000 -0.709 0.000 1.366 311 I HN 0.126 nan 8.210 nan 0.000 0.466 312 F N 5.394 125.109 119.950 -0.392 0.000 2.375 312 F HA 0.373 4.900 4.527 -0.001 0.000 0.361 312 F C 0.411 175.887 175.800 -0.540 0.000 1.117 312 F CA -0.460 57.194 58.000 -0.578 0.000 1.037 312 F CB 1.516 40.021 39.000 -0.825 0.000 1.192 312 F HN 0.241 nan 8.300 nan 0.000 0.452 313 S N 3.090 118.583 115.700 -0.346 0.000 2.473 313 S HA 0.712 5.182 4.470 -0.001 0.000 0.307 313 S C -1.341 172.987 174.600 -0.455 0.000 1.094 313 S CA -0.705 57.417 58.200 -0.130 0.000 1.070 313 S CB 0.978 64.251 63.200 0.122 0.000 1.019 313 S HN 0.406 nan 8.310 nan 0.000 0.480 314 Y N 0.445 120.628 120.300 -0.195 0.000 2.536 314 Y HA 0.773 5.322 4.550 -0.001 0.000 0.347 314 Y C -0.037 175.639 175.900 -0.373 0.000 1.000 314 Y CA -0.906 56.970 58.100 -0.373 0.000 1.051 314 Y CB 1.590 39.669 38.460 -0.635 0.000 1.259 314 Y HN 0.454 nan 8.280 nan 0.000 0.468 315 V N 1.752 121.647 119.914 -0.033 0.000 3.159 315 V HA 0.682 4.801 4.120 -0.001 0.000 0.308 315 V C -1.655 174.462 176.094 0.038 0.000 1.190 315 V CA -0.897 61.422 62.300 0.032 0.000 1.037 315 V CB 2.616 34.482 31.823 0.073 0.000 1.060 315 V HN 0.498 nan 8.190 nan 0.000 0.437 316 V N 3.801 123.753 119.914 0.062 0.000 2.334 316 V HA 0.442 4.561 4.120 -0.001 0.000 0.281 316 V C -0.062 176.063 176.094 0.051 0.000 1.016 316 V CA -0.455 61.881 62.300 0.061 0.000 0.832 316 V CB 1.311 33.175 31.823 0.069 0.000 0.999 316 V HN 0.897 nan 8.190 nan 0.000 0.439 317 E N 4.516 124.743 120.200 0.045 0.000 2.130 317 E HA 0.239 4.589 4.350 -0.001 0.000 0.284 317 E C -0.351 176.269 176.600 0.034 0.000 1.018 317 E CA -0.682 55.740 56.400 0.037 0.000 0.817 317 E CB 0.746 30.465 29.700 0.033 0.000 1.078 317 E HN 0.552 nan 8.360 nan 0.000 0.396 318 Q N 4.851 124.670 119.800 0.031 0.000 2.332 318 Q HA 0.062 4.402 4.340 -0.001 0.000 0.263 318 Q C -1.641 174.374 176.000 0.025 0.000 0.979 318 Q CA -1.787 54.032 55.803 0.028 0.000 0.885 318 Q CB 0.973 29.727 28.738 0.027 0.000 1.218 318 Q HN 0.532 nan 8.270 nan 0.000 0.405 319 P HA -0.302 nan 4.420 nan 0.000 0.225 319 P C 0.495 177.806 177.300 0.020 0.000 1.154 319 P CA 2.222 65.334 63.100 0.021 0.000 0.933 319 P CB 0.106 31.817 31.700 0.019 0.000 0.790 320 D N -1.893 118.519 120.400 0.020 0.000 2.092 320 D HA -0.054 4.586 4.640 -0.001 0.000 0.193 320 D C 1.673 177.984 176.300 0.019 0.000 0.994 320 D CA 2.022 56.033 54.000 0.018 0.000 0.828 320 D CB -1.055 39.756 40.800 0.019 0.000 0.963 320 D HN 0.398 nan 8.370 nan 0.000 0.450 321 G N -1.093 107.720 108.800 0.021 0.000 3.732 321 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.220 321 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.220 321 G C -0.095 174.820 174.900 0.024 0.000 0.903 321 G CA -0.373 44.740 45.100 0.021 0.000 0.896 321 G HN 0.341 nan 8.290 nan 0.000 0.685 322 K N 0.783 121.199 120.400 0.027 0.000 2.237 322 K HA 0.629 4.948 4.320 -0.001 0.000 0.270 322 K C -0.268 176.352 176.600 0.034 0.000 1.015 322 K CA -0.441 55.865 56.287 0.032 0.000 0.949 322 K CB 0.542 33.062 32.500 0.033 0.000 0.976 322 K HN 0.098 nan 8.250 nan 0.000 0.472 323 I N 4.126 124.719 120.570 0.038 0.000 2.330 323 I HA 0.048 4.217 4.170 -0.001 0.000 0.286 323 I C 0.944 177.088 176.117 0.044 0.000 1.025 323 I CA -0.316 61.010 61.300 0.043 0.000 1.197 323 I CB 1.696 39.722 38.000 0.043 0.000 1.358 323 I HN 0.813 nan 8.210 nan 0.000 0.467 324 T N 3.709 118.285 114.554 0.037 0.000 2.735 324 T HA -0.004 4.346 4.350 -0.001 0.000 0.256 324 T C -0.164 174.540 174.700 0.007 0.000 1.042 324 T CA 0.848 62.955 62.100 0.011 0.000 1.147 324 T CB -0.116 68.760 68.868 0.012 0.000 0.865 324 T HN 0.684 nan 8.240 nan 0.000 0.421 325 D N 0.013 120.449 120.400 0.061 0.000 2.736 325 D HA 0.517 5.156 4.640 -0.001 0.000 0.223 325 D C -1.213 175.209 176.300 0.204 0.000 1.231 325 D CA -0.906 53.157 54.000 0.105 0.000 0.818 325 D CB 1.062 41.893 40.800 0.052 0.000 1.587 325 D HN 0.320 nan 8.370 nan 0.000 0.463 326 F N 0.597 120.587 119.950 0.066 0.000 2.588 326 F HA 0.858 5.385 4.527 -0.001 0.000 0.314 326 F C -1.892 174.029 175.800 0.202 0.000 1.069 326 F CA -1.354 56.660 58.000 0.023 0.000 0.931 326 F CB 1.453 40.451 39.000 -0.004 0.000 1.260 326 F HN 0.403 nan 8.300 nan 0.000 0.465 327 F N 0.721 120.429 119.950 -0.404 0.000 2.675 327 F HA 0.914 5.441 4.527 -0.001 0.000 0.324 327 F C -0.967 174.764 175.800 -0.115 0.000 1.106 327 F CA -0.785 56.951 58.000 -0.440 0.000 0.970 327 F CB 1.509 40.498 39.000 -0.018 0.000 1.385 327 F HN 0.748 nan 8.300 nan 0.000 0.489 328 S N 0.446 116.451 115.700 0.509 0.000 2.596 328 S HA 0.901 5.370 4.470 -0.001 0.000 0.270 328 S C -1.440 173.678 174.600 0.864 0.000 1.155 328 S CA -0.777 57.808 58.200 0.641 0.000 0.827 328 S CB 2.234 65.934 63.200 0.833 0.000 1.130 328 S HN 1.490 nan 8.310 nan 0.000 0.467 329 F N -1.527 118.835 119.950 0.687 0.000 2.703 329 F HA 0.748 5.275 4.527 -0.001 0.000 0.308 329 F C -1.614 174.453 175.800 0.446 0.000 1.126 329 F CA -1.510 56.813 58.000 0.539 0.000 0.959 329 F CB 0.510 39.798 39.000 0.480 0.000 1.297 329 F HN 0.827 nan 8.300 nan 0.000 0.441 330 Y N 0.022 120.546 120.300 0.373 0.000 2.409 330 Y HA 0.758 5.308 4.550 -0.001 0.000 0.343 330 Y C -0.389 175.696 175.900 0.308 0.000 0.973 330 Y CA -1.413 56.778 58.100 0.151 0.000 1.064 330 Y CB 1.570 39.870 38.460 -0.267 0.000 1.207 330 Y HN 0.879 nan 8.280 nan 0.000 0.452 331 S N 5.091 121.011 115.700 0.366 0.000 2.548 331 S HA 0.427 4.896 4.470 -0.001 0.000 0.277 331 S C -0.855 173.884 174.600 0.231 0.000 1.315 331 S CA -0.627 57.720 58.200 0.245 0.000 1.050 331 S CB 0.265 63.632 63.200 0.278 0.000 0.918 331 S HN 0.781 nan 8.310 nan 0.000 0.497 332 L N 7.612 128.901 121.223 0.110 0.000 2.563 332 L HA 0.465 4.804 4.340 -0.001 0.000 0.259 332 L C -2.696 174.070 176.870 -0.174 0.000 1.034 332 L CA -1.591 53.221 54.840 -0.046 0.000 0.899 332 L CB 2.046 44.084 42.059 -0.035 0.000 1.159 332 L HN 0.552 nan 8.230 nan 0.000 0.456 333 P HA 0.289 nan 4.420 nan 0.000 0.277 333 P C -0.774 176.409 177.300 -0.194 0.000 1.240 333 P CA -0.148 62.805 63.100 -0.244 0.000 0.798 333 P CB 0.930 32.541 31.700 -0.148 0.000 0.979 334 F N -0.391 119.407 119.950 -0.254 0.000 2.399 334 F HA 0.268 4.795 4.527 -0.001 0.000 0.328 334 F C 1.333 177.026 175.800 -0.178 0.000 1.084 334 F CA -0.672 57.177 58.000 -0.251 0.000 1.053 334 F CB 1.588 40.395 39.000 -0.321 0.000 1.209 334 F HN 0.077 nan 8.300 nan 0.000 0.502 335 T N 4.468 119.078 114.554 0.094 0.000 2.767 335 T HA 0.359 4.709 4.350 -0.001 0.000 0.288 335 T C -0.090 174.629 174.700 0.032 0.000 0.963 335 T CA -0.450 61.668 62.100 0.029 0.000 1.019 335 T CB 0.333 69.208 68.868 0.012 0.000 0.923 335 T HN 0.139 nan 8.240 nan 0.000 0.468 336 I N 4.979 125.561 120.570 0.019 0.000 2.396 336 I HA 0.303 4.473 4.170 -0.001 0.000 0.292 336 I C 0.829 176.964 176.117 0.029 0.000 0.999 336 I CA -0.265 61.056 61.300 0.035 0.000 1.310 336 I CB 1.328 39.336 38.000 0.014 0.000 1.404 336 I HN 0.612 nan 8.210 nan 0.000 0.496 337 L N 4.101 125.343 121.223 0.032 0.000 2.597 337 L HA 0.216 4.556 4.340 -0.001 0.000 0.188 337 L C 1.202 178.081 176.870 0.014 0.000 1.333 337 L CA 0.024 54.870 54.840 0.010 0.000 1.543 337 L CB -0.274 41.777 42.059 -0.013 0.000 1.504 337 L HN 0.560 nan 8.230 nan 0.000 0.813 338 N N 1.195 119.901 118.700 0.011 0.000 2.670 338 N HA -0.017 4.722 4.740 -0.001 0.000 0.296 338 N C -0.919 174.598 175.510 0.012 0.000 1.216 338 N CA 0.128 53.180 53.050 0.004 0.000 1.123 338 N CB -0.317 38.167 38.487 -0.004 0.000 1.459 338 N HN 0.263 nan 8.380 nan 0.000 0.509 339 N N 0.096 118.803 118.700 0.012 0.000 2.777 339 N HA -0.031 4.708 4.740 -0.001 0.000 0.260 339 N C 0.796 176.300 175.510 -0.009 0.000 1.113 339 N CA -0.461 52.599 53.050 0.016 0.000 0.996 339 N CB 1.001 39.526 38.487 0.063 0.000 1.584 339 N HN 0.209 nan 8.380 nan 0.000 0.573 340 T N 0.428 114.960 114.554 -0.037 0.000 2.812 340 T HA -0.049 4.300 4.350 -0.001 0.000 0.264 340 T C 1.416 176.044 174.700 -0.120 0.000 1.042 340 T CA 0.976 63.038 62.100 -0.063 0.000 1.140 340 T CB -0.078 68.753 68.868 -0.061 0.000 0.870 340 T HN 0.371 nan 8.240 nan 0.000 0.445 341 K N 0.154 120.439 120.400 -0.192 0.000 2.026 341 K HA 0.027 4.347 4.320 -0.001 0.000 0.208 341 K C -0.045 176.207 176.600 -0.581 0.000 1.048 341 K CA 1.007 57.025 56.287 -0.449 0.000 0.929 341 K CB -0.098 32.012 32.500 -0.649 0.000 0.713 341 K HN 0.506 nan 8.250 nan 0.000 0.439 342 Y N -0.488 119.782 120.300 -0.050 0.000 2.446 342 Y HA 0.219 4.769 4.550 -0.001 0.000 0.345 342 Y C 0.890 176.759 175.900 -0.052 0.000 0.984 342 Y CA -0.883 57.182 58.100 -0.058 0.000 1.058 342 Y CB 1.692 40.104 38.460 -0.079 0.000 1.220 342 Y HN -0.293 nan 8.280 nan 0.000 0.455 343 K N 0.836 121.301 120.400 0.109 0.000 2.412 343 K HA 0.175 4.495 4.320 -0.001 0.000 0.202 343 K C -1.027 175.587 176.600 0.024 0.000 1.102 343 K CA 0.323 56.636 56.287 0.044 0.000 1.027 343 K CB 0.535 33.044 32.500 0.016 0.000 0.931 343 K HN 0.898 nan 8.250 nan 0.000 0.557 344 D N -0.387 120.024 120.400 0.019 0.000 2.661 344 D HA 0.419 5.059 4.640 -0.001 0.000 0.228 344 D C -1.197 175.036 176.300 -0.112 0.000 1.210 344 D CA -0.765 53.213 54.000 -0.037 0.000 0.826 344 D CB 1.505 42.284 40.800 -0.035 0.000 1.542 344 D HN -0.192 nan 8.370 nan 0.000 0.447 345 L N 0.899 122.015 121.223 -0.178 0.000 2.381 345 L HA 0.792 5.132 4.340 -0.001 0.000 0.274 345 L C -0.325 176.354 176.870 -0.317 0.000 0.988 345 L CA -0.188 54.464 54.840 -0.313 0.000 0.824 345 L CB 1.922 43.683 42.059 -0.496 0.000 1.263 345 L HN 0.724 nan 8.230 nan 0.000 0.410 346 G N 6.333 114.954 108.800 -0.298 0.000 2.325 346 G HA2 0.577 4.536 3.960 -0.001 0.000 0.298 346 G HA3 0.577 4.536 3.960 -0.001 0.000 0.298 346 G C -0.774 173.924 174.900 -0.337 0.000 1.134 346 G CA -0.404 44.537 45.100 -0.266 0.000 0.876 346 G HN 0.487 nan 8.290 nan 0.000 0.452 347 I N 2.167 122.522 120.570 -0.359 0.000 2.418 347 I HA 0.415 4.585 4.170 -0.001 0.000 0.287 347 I C 0.412 176.319 176.117 -0.350 0.000 1.008 347 I CA -0.808 60.216 61.300 -0.460 0.000 1.104 347 I CB 1.439 39.039 38.000 -0.668 0.000 1.264 347 I HN 0.507 nan 8.210 nan 0.000 0.438 348 G N 6.216 114.778 108.800 -0.397 0.000 2.468 348 G HA2 0.508 4.468 3.960 -0.001 0.000 0.320 348 G HA3 0.508 4.468 3.960 -0.001 0.000 0.320 348 G C -1.161 173.303 174.900 -0.726 0.000 1.137 348 G CA -0.235 44.665 45.100 -0.333 0.000 0.984 348 G HN 0.379 nan 8.290 nan 0.000 0.462 349 Y N 1.772 121.689 120.300 -0.638 0.000 2.336 349 Y HA 0.302 4.852 4.550 -0.001 0.000 0.335 349 Y C 0.557 176.192 175.900 -0.443 0.000 1.046 349 Y CA -0.885 56.822 58.100 -0.654 0.000 1.198 349 Y CB 1.639 39.570 38.460 -0.883 0.000 1.182 349 Y HN 0.416 nan 8.280 nan 0.000 0.502 350 L N 4.432 125.505 121.223 -0.251 0.000 2.453 350 L HA 0.071 4.411 4.340 -0.001 0.000 0.272 350 L C -0.697 176.478 176.870 0.507 0.000 1.182 350 L CA 0.203 55.141 54.840 0.164 0.000 0.858 350 L CB -0.224 41.961 42.059 0.210 0.000 1.120 350 L HN 0.659 nan 8.230 nan 0.000 0.474 351 Y N 3.724 124.313 120.300 0.483 0.000 3.267 351 Y HA 0.421 4.971 4.550 -0.001 0.000 0.326 351 Y C -0.594 175.541 175.900 0.391 0.000 1.464 351 Y CA -1.011 57.362 58.100 0.454 0.000 0.870 351 Y CB 0.119 38.966 38.460 0.645 0.000 1.253 351 Y HN 0.466 nan 8.280 nan 0.000 0.792 352 Y N 1.212 121.742 120.300 0.384 0.000 2.301 352 Y HA 0.358 4.907 4.550 -0.001 0.000 0.328 352 Y C -0.762 175.300 175.900 0.270 0.000 1.242 352 Y CA 0.140 58.432 58.100 0.320 0.000 1.323 352 Y CB 0.275 38.940 38.460 0.341 0.000 1.266 352 Y HN 0.285 nan 8.280 nan 0.000 0.527 353 Y N -0.836 119.723 120.300 0.431 0.000 2.597 353 Y HA 0.906 5.456 4.550 -0.001 0.000 0.340 353 Y C -1.328 174.682 175.900 0.183 0.000 1.097 353 Y CA -1.938 56.149 58.100 -0.021 0.000 1.037 353 Y CB 0.888 39.358 38.460 0.017 0.000 1.305 353 Y HN 0.670 nan 8.280 nan 0.000 0.463 354 A N 1.061 124.014 122.820 0.221 0.000 2.479 354 A HA 0.931 5.250 4.320 -0.001 0.000 0.296 354 A C -0.837 176.640 177.584 -0.178 0.000 1.121 354 A CA -0.413 51.599 52.037 -0.043 0.000 0.743 354 A CB 1.903 21.196 19.000 0.487 0.000 1.323 354 A HN 1.257 nan 8.150 nan 0.000 0.415 355 T N -0.929 113.386 114.554 -0.398 0.000 2.893 355 T HA 0.439 4.788 4.350 -0.001 0.000 0.337 355 T C -1.457 172.946 174.700 -0.495 0.000 1.587 355 T CA 0.302 62.242 62.100 -0.266 0.000 1.066 355 T CB 1.351 70.118 68.868 -0.168 0.000 1.414 355 T HN 0.908 nan 8.240 nan 0.000 0.488 356 D N 1.567 121.611 120.400 -0.595 0.000 2.431 356 D HA 0.335 4.975 4.640 -0.001 0.000 0.213 356 D C 1.750 177.795 176.300 -0.424 0.000 1.130 356 D CA 0.476 53.785 54.000 -1.153 0.000 0.834 356 D CB -0.010 40.289 40.800 -0.836 0.000 0.985 356 D HN 0.555 nan 8.370 nan 0.000 0.504 357 A N 1.499 124.222 122.820 -0.161 0.000 2.076 357 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 357 A C 1.501 179.179 177.584 0.157 0.000 1.160 357 A CA 1.626 53.675 52.037 0.020 0.000 0.653 357 A CB -0.421 18.593 19.000 0.023 0.000 0.801 357 A HN 0.426 nan 8.150 nan 0.000 0.455 358 D N -2.303 118.221 120.400 0.206 0.000 2.559 358 D HA 0.139 4.779 4.640 -0.001 0.000 0.234 358 D C 0.778 177.424 176.300 0.576 0.000 1.226 358 D CA -0.433 53.770 54.000 0.340 0.000 0.830 358 D CB -0.752 40.157 40.800 0.183 0.000 1.028 358 D HN 0.516 nan 8.370 nan 0.000 0.492 359 F N 0.438 120.518 119.950 0.216 0.000 2.387 359 F HA 0.032 4.559 4.527 -0.001 0.000 0.294 359 F C 1.657 177.529 175.800 0.118 0.000 1.093 359 F CA 0.058 58.146 58.000 0.147 0.000 1.420 359 F CB 0.437 39.504 39.000 0.112 0.000 1.086 359 F HN -0.099 nan 8.300 nan 0.000 0.531 360 Q N 0.603 120.577 119.800 0.290 0.000 2.292 360 Q HA 0.148 4.488 4.340 -0.001 0.000 0.247 360 Q C -1.262 174.580 176.000 -0.264 0.000 0.911 360 Q CA 0.445 56.250 55.803 0.003 0.000 0.948 360 Q CB -0.647 28.039 28.738 -0.088 0.000 1.093 360 Q HN 0.248 nan 8.270 nan 0.000 0.428 361 F N -1.121 118.874 119.950 0.076 0.000 2.588 361 F HA 0.319 4.845 4.527 -0.001 0.000 0.310 361 F C 1.200 177.013 175.800 0.022 0.000 1.082 361 F CA -0.835 57.193 58.000 0.047 0.000 0.929 361 F CB 1.702 40.734 39.000 0.053 0.000 1.254 361 F HN -0.263 nan 8.300 nan 0.000 0.455 362 K N -0.119 120.401 120.400 0.201 0.000 2.262 362 K HA 0.038 4.358 4.320 -0.001 0.000 0.200 362 K C -0.472 176.181 176.600 0.088 0.000 1.049 362 K CA 0.669 57.016 56.287 0.099 0.000 0.979 362 K CB 0.148 32.687 32.500 0.065 0.000 0.773 362 K HN 0.496 nan 8.250 nan 0.000 0.474 363 D N 0.345 120.819 120.400 0.122 0.000 2.375 363 D HA 0.102 4.741 4.640 -0.001 0.000 0.247 363 D C 0.643 176.961 176.300 0.029 0.000 1.061 363 D CA -0.410 53.640 54.000 0.083 0.000 0.834 363 D CB 1.518 42.381 40.800 0.105 0.000 1.247 363 D HN -0.173 nan 8.370 nan 0.000 0.489 364 R N 2.926 123.399 120.500 -0.046 0.000 2.148 364 R HA -0.039 4.301 4.340 -0.001 0.000 0.227 364 R C 0.511 176.588 176.300 -0.373 0.000 1.103 364 R CA 1.081 57.035 56.100 -0.243 0.000 0.983 364 R CB -0.032 30.028 30.300 -0.400 0.000 0.874 364 R HN 0.486 nan 8.270 nan 0.000 0.451 365 F N 0.913 120.839 119.950 -0.040 0.000 2.693 365 F HA 0.173 4.700 4.527 -0.001 0.000 0.303 365 F C 0.518 176.293 175.800 -0.041 0.000 1.097 365 F CA -0.474 57.503 58.000 -0.039 0.000 1.330 365 F CB 0.136 39.117 39.000 -0.031 0.000 1.067 365 F HN -0.064 nan 8.300 nan 0.000 0.565 366 D N 1.930 122.367 120.400 0.062 0.000 2.458 366 D HA -0.023 4.617 4.640 -0.001 0.000 0.243 366 D C -1.686 174.582 176.300 -0.054 0.000 1.146 366 D CA -1.205 52.805 54.000 0.017 0.000 0.877 366 D CB 1.620 42.428 40.800 0.013 0.000 1.176 366 D HN 0.022 nan 8.370 nan 0.000 0.461 367 P HA -0.148 nan 4.420 nan 0.000 0.215 367 P C 0.988 178.231 177.300 -0.096 0.000 1.157 367 P CA 1.600 64.680 63.100 -0.032 0.000 0.874 367 P CB 0.275 31.975 31.700 0.001 0.000 0.790 368 K N -0.706 119.614 120.400 -0.133 0.000 2.103 368 K HA 0.013 4.332 4.320 -0.001 0.000 0.204 368 K C 2.163 178.439 176.600 -0.541 0.000 1.052 368 K CA 1.325 57.487 56.287 -0.208 0.000 0.945 368 K CB -0.554 31.921 32.500 -0.041 0.000 0.722 368 K HN 0.031 nan 8.250 nan 0.000 0.443 369 A N 0.849 123.172 122.820 -0.829 0.000 1.968 369 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 369 A C 2.158 179.504 177.584 -0.397 0.000 1.169 369 A CA 1.646 53.098 52.037 -0.975 0.000 0.638 369 A CB -0.681 17.864 19.000 -0.759 0.000 0.812 369 A HN 0.182 nan 8.150 nan 0.000 0.446 370 T N -0.247 114.156 114.554 -0.252 0.000 2.737 370 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 370 T C 2.005 176.648 174.700 -0.095 0.000 1.038 370 T CA 1.702 63.721 62.100 -0.134 0.000 1.144 370 T CB -0.176 68.648 68.868 -0.073 0.000 0.866 370 T HN 0.686 nan 8.240 nan 0.000 0.434 371 K N 1.324 121.661 120.400 -0.105 0.000 2.044 371 K HA -0.094 4.226 4.320 -0.001 0.000 0.210 371 K C 2.393 178.958 176.600 -0.057 0.000 1.049 371 K CA 1.535 57.784 56.287 -0.064 0.000 0.927 371 K CB -0.405 32.062 32.500 -0.055 0.000 0.713 371 K HN 0.245 nan 8.250 nan 0.000 0.443 372 A N 1.508 124.265 122.820 -0.105 0.000 1.877 372 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 372 A C 2.224 179.803 177.584 -0.008 0.000 1.186 372 A CA 1.456 53.465 52.037 -0.047 0.000 0.620 372 A CB -0.733 18.232 19.000 -0.059 0.000 0.822 372 A HN 0.449 nan 8.150 nan 0.000 0.443 373 L N -0.688 120.526 121.223 -0.016 0.000 2.083 373 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 373 L C 2.617 179.523 176.870 0.060 0.000 1.083 373 L CA 2.161 57.031 54.840 0.051 0.000 0.752 373 L CB -0.311 41.791 42.059 0.071 0.000 0.899 373 L HN 0.548 nan 8.230 nan 0.000 0.433 374 K N -0.419 120.004 120.400 0.038 0.000 1.973 374 K HA -0.219 4.101 4.320 -0.001 0.000 0.212 374 K C 1.941 178.561 176.600 0.034 0.000 1.047 374 K CA 2.239 58.561 56.287 0.058 0.000 0.937 374 K CB -0.307 32.214 32.500 0.035 0.000 0.721 374 K HN 0.428 nan 8.250 nan 0.000 0.440 375 T N -1.141 113.418 114.554 0.007 0.000 2.977 375 T HA -0.112 4.238 4.350 -0.001 0.000 0.271 375 T C 1.884 176.570 174.700 -0.024 0.000 1.105 375 T CA 1.048 63.141 62.100 -0.011 0.000 1.116 375 T CB -0.075 68.786 68.868 -0.011 0.000 0.878 375 T HN 0.168 nan 8.240 nan 0.000 0.509 376 R N 0.800 121.290 120.500 -0.017 0.000 2.066 376 R HA 0.361 4.701 4.340 -0.001 0.000 0.224 376 R C 2.431 178.680 176.300 -0.084 0.000 1.122 376 R CA 0.867 56.948 56.100 -0.032 0.000 0.974 376 R CB -1.012 29.280 30.300 -0.013 0.000 0.871 376 R HN 0.426 nan 8.270 nan 0.000 0.435 377 L N -0.248 120.926 121.223 -0.082 0.000 2.127 377 L HA -0.270 4.070 4.340 -0.001 0.000 0.211 377 L C 2.296 178.924 176.870 -0.403 0.000 1.089 377 L CA 1.335 56.039 54.840 -0.226 0.000 0.757 377 L CB -0.414 41.633 42.059 -0.021 0.000 0.899 377 L HN 0.368 nan 8.230 nan 0.000 0.434 378 C N -0.137 119.051 119.300 -0.187 0.000 2.429 378 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 378 C C 2.600 177.481 174.990 -0.181 0.000 1.262 378 C CA 0.650 59.566 59.018 -0.171 0.000 1.733 378 C CB -0.605 27.095 27.740 -0.066 0.000 2.010 378 C HN 0.515 nan 8.230 nan 0.000 0.483 379 E N 0.586 120.706 120.200 -0.135 0.000 2.017 379 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 379 E C 2.046 178.571 176.600 -0.126 0.000 0.997 379 E CA 1.286 57.639 56.400 -0.078 0.000 0.804 379 E CB -0.257 29.417 29.700 -0.043 0.000 0.757 379 E HN 0.586 nan 8.360 nan 0.000 0.448 380 L N 0.779 121.882 121.223 -0.200 0.000 2.012 380 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 380 L C 2.415 178.847 176.870 -0.729 0.000 1.073 380 L CA 0.714 55.378 54.840 -0.293 0.000 0.748 380 L CB -0.418 41.551 42.059 -0.151 0.000 0.891 380 L HN 0.212 nan 8.230 nan 0.000 0.431 381 I N -1.324 118.805 120.570 -0.734 0.000 2.439 381 I HA -0.261 3.908 4.170 -0.001 0.000 0.251 381 I C 2.491 178.276 176.117 -0.552 0.000 1.139 381 I CA 1.310 62.122 61.300 -0.813 0.000 1.438 381 I CB -1.192 36.137 38.000 -1.119 0.000 1.085 381 I HN 0.236 nan 8.210 nan 0.000 0.427 382 Y N 2.625 122.636 120.300 -0.482 0.000 2.165 382 Y HA -0.282 4.267 4.550 -0.001 0.000 0.286 382 Y C 2.100 177.755 175.900 -0.409 0.000 1.155 382 Y CA 1.814 59.700 58.100 -0.358 0.000 1.164 382 Y CB -0.369 37.946 38.460 -0.241 0.000 0.978 382 Y HN 0.223 nan 8.280 nan 0.000 0.513 383 D N -0.402 119.741 120.400 -0.429 0.000 2.183 383 D HA -0.071 4.569 4.640 -0.001 0.000 0.203 383 D C 2.290 178.252 176.300 -0.563 0.000 0.969 383 D CA 1.237 54.971 54.000 -0.444 0.000 0.842 383 D CB -0.555 40.120 40.800 -0.208 0.000 0.957 383 D HN 0.422 nan 8.370 nan 0.000 0.484 384 A N 0.169 122.482 122.820 -0.846 0.000 1.908 384 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 384 A C 2.425 179.353 177.584 -1.094 0.000 1.181 384 A CA 1.251 52.776 52.037 -0.854 0.000 0.627 384 A CB -1.025 17.404 19.000 -0.953 0.000 0.818 384 A HN 0.350 nan 8.150 nan 0.000 0.445 385 C N -0.963 117.644 119.300 -1.155 0.000 2.436 385 C HA -0.107 4.353 4.460 -0.001 0.000 0.277 385 C C 2.564 177.128 174.990 -0.710 0.000 1.241 385 C CA 1.089 59.463 59.018 -1.073 0.000 1.721 385 C CB -1.411 25.850 27.740 -0.798 0.000 2.043 385 C HN 0.640 nan 8.230 nan 0.000 0.472 386 I N 0.755 120.946 120.570 -0.630 0.000 2.099 386 I HA -0.248 3.922 4.170 -0.001 0.000 0.239 386 I C 2.328 178.241 176.117 -0.341 0.000 1.066 386 I CA 1.757 62.781 61.300 -0.460 0.000 1.324 386 I CB -0.530 37.203 38.000 -0.446 0.000 1.037 386 I HN 0.277 nan 8.210 nan 0.000 0.401 387 L N 0.082 121.108 121.223 -0.328 0.000 2.187 387 L HA -0.243 4.097 4.340 -0.001 0.000 0.213 387 L C 2.626 179.437 176.870 -0.097 0.000 1.100 387 L CA 1.237 55.975 54.840 -0.169 0.000 0.765 387 L CB -0.771 41.132 42.059 -0.260 0.000 0.904 387 L HN 0.307 nan 8.230 nan 0.000 0.437 388 A N 0.122 122.727 122.820 -0.358 0.000 1.854 388 A HA -0.214 4.106 4.320 -0.001 0.000 0.214 388 A C 2.383 179.815 177.584 -0.254 0.000 1.192 388 A CA 1.667 53.468 52.037 -0.393 0.000 0.611 388 A CB -0.411 18.221 19.000 -0.613 0.000 0.832 388 A HN 0.299 nan 8.150 nan 0.000 0.442 389 K N -0.209 120.026 120.400 -0.275 0.000 2.044 389 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 389 K C 1.684 178.199 176.600 -0.141 0.000 1.049 389 K CA 1.904 58.070 56.287 -0.202 0.000 0.927 389 K CB -0.243 32.128 32.500 -0.214 0.000 0.713 389 K HN 0.404 nan 8.250 nan 0.000 0.443 390 N N 0.560 119.183 118.700 -0.128 0.000 2.205 390 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 390 N C 1.182 176.674 175.510 -0.031 0.000 1.015 390 N CA 1.328 54.339 53.050 -0.066 0.000 0.862 390 N CB -0.348 38.113 38.487 -0.044 0.000 0.986 390 N HN 0.321 nan 8.380 nan 0.000 0.429 391 A N 0.557 123.343 122.820 -0.056 0.000 2.265 391 A HA 0.027 4.347 4.320 -0.001 0.000 0.213 391 A C 0.157 177.707 177.584 -0.057 0.000 1.255 391 A CA -0.141 51.862 52.037 -0.057 0.000 0.862 391 A CB -0.555 18.275 19.000 -0.284 0.000 0.852 391 A HN 0.272 nan 8.150 nan 0.000 0.484 392 N N -0.296 118.367 118.700 -0.061 0.000 2.714 392 N HA -0.134 4.606 4.740 -0.001 0.000 0.253 392 N C -0.381 175.073 175.510 -0.093 0.000 1.024 392 N CA 1.406 54.418 53.050 -0.064 0.000 0.726 392 N CB -1.020 37.450 38.487 -0.030 0.000 0.908 392 N HN 0.661 nan 8.380 nan 0.000 0.542 393 M N -0.804 118.720 119.600 -0.128 0.000 2.598 393 M HA 0.333 4.813 4.480 -0.001 0.000 0.317 393 M C 0.747 176.941 176.300 -0.177 0.000 1.201 393 M CA -0.684 54.521 55.300 -0.158 0.000 0.971 393 M CB 1.232 33.734 32.600 -0.163 0.000 1.657 393 M HN -0.168 nan 8.290 nan 0.000 0.470 394 D N 0.184 120.455 120.400 -0.216 0.000 2.454 394 D HA 0.214 4.854 4.640 -0.001 0.000 0.219 394 D C -0.288 175.881 176.300 -0.219 0.000 1.081 394 D CA 0.639 54.503 54.000 -0.226 0.000 0.867 394 D CB 1.700 42.328 40.800 -0.287 0.000 1.054 394 D HN 0.295 nan 8.370 nan 0.000 0.500 395 V N 0.650 120.422 119.914 -0.236 0.000 2.851 395 V HA 0.456 4.576 4.120 -0.001 0.000 0.307 395 V C -2.026 173.960 176.094 -0.180 0.000 1.129 395 V CA -0.881 61.299 62.300 -0.200 0.000 0.932 395 V CB 2.692 34.381 31.823 -0.224 0.000 1.024 395 V HN -0.109 nan 8.190 nan 0.000 0.426 396 F N 5.843 125.618 119.950 -0.293 0.000 2.411 396 F HA 0.584 5.111 4.527 -0.001 0.000 0.352 396 F C 0.275 176.034 175.800 -0.069 0.000 1.123 396 F CA -0.195 57.652 58.000 -0.255 0.000 1.044 396 F CB 1.359 40.181 39.000 -0.298 0.000 1.135 396 F HN 0.610 nan 8.300 nan 0.000 0.461 397 N N 3.665 122.111 118.700 -0.423 0.000 2.417 397 N HA 0.800 5.539 4.740 -0.001 0.000 0.300 397 N C -1.146 174.371 175.510 0.011 0.000 1.102 397 N CA -0.716 52.249 53.050 -0.142 0.000 0.886 397 N CB 1.683 39.954 38.487 -0.360 0.000 1.203 397 N HN 0.655 nan 8.380 nan 0.000 0.496 398 A N 1.175 124.082 122.820 0.145 0.000 2.524 398 A HA 0.643 4.963 4.320 -0.001 0.000 0.286 398 A C -0.383 177.174 177.584 -0.045 0.000 1.203 398 A CA -0.537 51.524 52.037 0.040 0.000 0.736 398 A CB 0.937 19.844 19.000 -0.155 0.000 1.322 398 A HN 0.644 nan 8.150 nan 0.000 0.424 399 L N 0.228 121.388 121.223 -0.106 0.000 3.217 399 L HA 0.153 4.492 4.340 -0.001 0.000 0.288 399 L C 1.482 178.269 176.870 -0.138 0.000 1.202 399 L CA 0.942 55.661 54.840 -0.201 0.000 1.027 399 L CB 0.639 42.599 42.059 -0.165 0.000 1.427 399 L HN 1.321 nan 8.230 nan 0.000 0.600 400 T N -3.853 110.619 114.554 -0.136 0.000 8.916 400 T HA -0.296 4.054 4.350 -0.001 0.000 0.358 400 T C 0.702 175.349 174.700 -0.088 0.000 1.831 400 T CA 1.240 63.269 62.100 -0.118 0.000 2.710 400 T CB -2.307 66.522 68.868 -0.066 0.000 2.731 400 T HN 0.482 nan 8.240 nan 0.000 1.221 401 S N 1.020 116.669 115.700 -0.085 0.000 2.633 401 S HA 0.567 5.037 4.470 -0.001 0.000 0.257 401 S C 0.828 175.372 174.600 -0.094 0.000 1.265 401 S CA 0.296 58.423 58.200 -0.121 0.000 0.980 401 S CB 0.668 63.776 63.200 -0.152 0.000 1.017 401 S HN 1.060 nan 8.310 nan 0.000 0.577 402 Q N -0.369 119.301 119.800 -0.217 0.000 1.520 402 Q HA -0.217 4.123 4.340 -0.001 0.000 0.380 402 Q C -0.463 175.682 176.000 0.242 0.000 0.930 402 Q CA 1.586 57.267 55.803 -0.204 0.000 0.725 402 Q CB -1.224 27.415 28.738 -0.166 0.000 4.230 402 Q HN 0.866 nan 8.270 nan 0.000 0.635 403 D N -0.029 120.645 120.400 0.458 0.000 2.388 403 D HA 0.164 4.803 4.640 -0.001 0.000 0.221 403 D C 0.586 176.978 176.300 0.153 0.000 1.133 403 D CA 0.157 54.377 54.000 0.367 0.000 0.831 403 D CB -0.410 40.693 40.800 0.506 0.000 0.962 403 D HN 0.306 nan 8.370 nan 0.000 0.502 404 N N 0.172 118.873 118.700 0.002 0.000 2.091 404 N HA -0.160 4.580 4.740 -0.001 0.000 0.193 404 N C 1.523 176.492 175.510 -0.902 0.000 1.021 404 N CA 1.301 53.956 53.050 -0.657 0.000 0.862 404 N CB 0.024 38.265 38.487 -0.409 0.000 1.018 404 N HN 0.001 nan 8.380 nan 0.000 0.429 405 T N 1.428 115.749 114.554 -0.389 0.000 2.802 405 T HA -0.129 4.221 4.350 -0.001 0.000 0.269 405 T C 1.816 176.372 174.700 -0.241 0.000 1.062 405 T CA 0.734 62.673 62.100 -0.270 0.000 1.133 405 T CB -0.226 68.577 68.868 -0.108 0.000 0.852 405 T HN 0.212 nan 8.240 nan 0.000 0.485 406 L N 0.160 121.255 121.223 -0.215 0.000 2.083 406 L HA -0.073 4.267 4.340 -0.001 0.000 0.209 406 L C 2.092 178.948 176.870 -0.023 0.000 1.083 406 L CA 1.552 56.355 54.840 -0.061 0.000 0.752 406 L CB -0.379 41.724 42.059 0.073 0.000 0.899 406 L HN 0.472 nan 8.230 nan 0.000 0.433 407 F N -3.900 116.015 119.950 -0.060 0.000 2.712 407 F HA 0.240 4.766 4.527 -0.001 0.000 0.297 407 F C 1.859 177.630 175.800 -0.048 0.000 1.114 407 F CA -0.291 57.668 58.000 -0.068 0.000 1.305 407 F CB -0.734 38.204 39.000 -0.104 0.000 1.086 407 F HN -0.243 nan 8.300 nan 0.000 0.599 408 L N 1.072 122.073 121.223 -0.371 0.000 2.021 408 L HA -0.234 4.105 4.340 -0.001 0.000 0.215 408 L C 2.149 179.072 176.870 0.089 0.000 1.074 408 L CA 1.835 56.567 54.840 -0.181 0.000 0.760 408 L CB -0.758 41.109 42.059 -0.320 0.000 0.889 408 L HN 0.156 nan 8.230 nan 0.000 0.433 409 D N -0.067 120.348 120.400 0.024 0.000 2.078 409 D HA -0.189 4.451 4.640 -0.001 0.000 0.193 409 D C 1.829 178.176 176.300 0.078 0.000 0.990 409 D CA 1.467 55.498 54.000 0.051 0.000 0.827 409 D CB -0.272 40.538 40.800 0.017 0.000 0.975 409 D HN 0.265 nan 8.370 nan 0.000 0.451 410 D N 0.118 120.563 120.400 0.074 0.000 2.104 410 D HA -0.082 4.557 4.640 -0.001 0.000 0.194 410 D C 1.606 177.953 176.300 0.079 0.000 0.994 410 D CA 0.524 54.559 54.000 0.058 0.000 0.830 410 D CB -0.140 40.688 40.800 0.047 0.000 0.959 410 D HN 0.162 nan 8.370 nan 0.000 0.452 411 L N -0.059 121.284 121.223 0.200 0.000 2.660 411 L HA 0.104 4.443 4.340 -0.001 0.000 0.238 411 L C 0.375 177.367 176.870 0.205 0.000 1.161 411 L CA 0.167 55.155 54.840 0.247 0.000 0.937 411 L CB -0.260 42.081 42.059 0.470 0.000 1.122 411 L HN 0.069 nan 8.230 nan 0.000 0.435 412 K N -1.245 119.239 120.400 0.139 0.000 3.209 412 K HA -0.227 4.093 4.320 -0.001 0.000 0.289 412 K C -0.200 176.429 176.600 0.048 0.000 1.191 412 K CA 0.446 56.765 56.287 0.054 0.000 0.851 412 K CB -1.733 30.752 32.500 -0.025 0.000 1.242 412 K HN 0.085 nan 8.250 nan 0.000 0.480 413 F N 1.909 121.894 119.950 0.057 0.000 2.552 413 F HA 0.108 4.635 4.527 -0.001 0.000 0.342 413 F C 1.741 177.566 175.800 0.042 0.000 1.257 413 F CA 0.534 58.574 58.000 0.066 0.000 1.058 413 F CB 0.123 39.170 39.000 0.079 0.000 1.288 413 F HN 0.115 nan 8.300 nan 0.000 0.627 414 G N 5.205 114.092 108.800 0.145 0.000 2.484 414 G HA2 0.166 4.126 3.960 -0.001 0.000 0.235 414 G HA3 0.166 4.126 3.960 -0.001 0.000 0.235 414 G C -2.475 172.500 174.900 0.124 0.000 1.282 414 G CA -1.095 44.077 45.100 0.121 0.000 0.857 414 G HN 0.312 nan 8.290 nan 0.000 0.571 415 P HA 0.180 nan 4.420 nan 0.000 0.267 415 P C 0.197 177.538 177.300 0.069 0.000 1.205 415 P CA 0.161 63.296 63.100 0.059 0.000 0.765 415 P CB 1.193 32.924 31.700 0.052 0.000 0.828 416 G N 2.292 111.091 108.800 -0.002 0.000 2.478 416 G HA2 0.321 4.281 3.960 -0.001 0.000 0.317 416 G HA3 0.321 4.281 3.960 -0.001 0.000 0.317 416 G C -1.046 173.816 174.900 -0.062 0.000 1.259 416 G CA -0.492 44.614 45.100 0.011 0.000 0.933 416 G HN 0.280 nan 8.290 nan 0.000 0.478 417 D N 0.617 121.003 120.400 -0.023 0.000 2.339 417 D HA 0.506 5.145 4.640 -0.001 0.000 0.256 417 D C 0.609 176.798 176.300 -0.184 0.000 1.214 417 D CA 1.312 55.227 54.000 -0.141 0.000 0.877 417 D CB 1.104 41.879 40.800 -0.041 0.000 1.111 417 D HN 0.782 nan 8.370 nan 0.000 0.478 418 G N 1.439 109.946 108.800 -0.490 0.000 2.326 418 G HA2 0.215 4.175 3.960 -0.001 0.000 0.299 418 G HA3 0.215 4.175 3.960 -0.001 0.000 0.299 418 G C -1.415 173.251 174.900 -0.389 0.000 1.643 418 G CA -1.079 43.855 45.100 -0.275 0.000 0.916 418 G HN 0.242 nan 8.290 nan 0.000 0.700 419 F N 1.652 121.734 119.950 0.221 0.000 2.507 419 F HA 0.605 5.131 4.527 -0.001 0.000 0.325 419 F C 0.623 176.520 175.800 0.162 0.000 1.116 419 F CA -1.022 57.081 58.000 0.171 0.000 0.930 419 F CB 2.241 41.306 39.000 0.107 0.000 1.146 419 F HN 0.330 nan 8.300 nan 0.000 0.447 420 L N 3.611 124.988 121.223 0.256 0.000 2.278 420 L HA 0.314 4.653 4.340 -0.001 0.000 0.287 420 L C -0.710 176.158 176.870 -0.003 0.000 1.072 420 L CA -0.246 54.626 54.840 0.053 0.000 0.819 420 L CB 0.640 42.605 42.059 -0.157 0.000 1.176 420 L HN 0.676 nan 8.230 nan 0.000 0.435 421 N N 3.762 122.397 118.700 -0.109 0.000 2.422 421 N HA 0.360 5.099 4.740 -0.001 0.000 0.266 421 N C -1.144 174.007 175.510 -0.598 0.000 1.007 421 N CA -0.356 52.531 53.050 -0.271 0.000 0.941 421 N CB 0.961 39.282 38.487 -0.277 0.000 1.115 421 N HN 0.235 nan 8.380 nan 0.000 0.492 422 F N 2.547 122.184 119.950 -0.522 0.000 2.411 422 F HA 0.375 4.902 4.527 -0.001 0.000 0.350 422 F C -0.241 175.159 175.800 -0.666 0.000 1.114 422 F CA -0.338 57.406 58.000 -0.427 0.000 1.135 422 F CB 0.445 39.313 39.000 -0.219 0.000 1.120 422 F HN 0.363 nan 8.300 nan 0.000 0.495 423 Y N 2.862 123.020 120.300 -0.238 0.000 2.485 423 Y HA 0.659 5.208 4.550 -0.001 0.000 0.345 423 Y C -0.644 175.153 175.900 -0.172 0.000 0.998 423 Y CA -1.091 56.759 58.100 -0.417 0.000 1.059 423 Y CB 1.804 39.551 38.460 -1.188 0.000 1.234 423 Y HN 0.301 nan 8.280 nan 0.000 0.461 424 L N 3.592 124.917 121.223 0.170 0.000 2.388 424 L HA 0.337 4.676 4.340 -0.001 0.000 0.267 424 L C -0.960 176.153 176.870 0.405 0.000 0.995 424 L CA -0.517 54.488 54.840 0.275 0.000 0.864 424 L CB 0.866 43.027 42.059 0.171 0.000 1.216 424 L HN 0.549 nan 8.230 nan 0.000 0.430 425 F N 4.724 124.923 119.950 0.415 0.000 2.529 425 F HA 0.062 4.588 4.527 -0.001 0.000 0.365 425 F C 1.436 177.437 175.800 0.335 0.000 1.102 425 F CA 0.400 58.617 58.000 0.362 0.000 1.271 425 F CB 0.250 39.410 39.000 0.266 0.000 1.120 425 F HN 0.672 nan 8.300 nan 0.000 0.579 426 N N 5.356 123.905 118.700 -0.253 0.000 2.667 426 N HA -0.314 4.425 4.740 -0.001 0.000 0.263 426 N C -1.786 173.906 175.510 0.303 0.000 1.038 426 N CA 0.864 53.913 53.050 -0.000 0.000 0.749 426 N CB -0.883 37.693 38.487 0.150 0.000 0.892 426 N HN 0.767 nan 8.380 nan 0.000 0.546 427 Y N -0.215 120.085 120.300 -0.001 0.000 2.365 427 Y HA 0.164 4.713 4.550 -0.001 0.000 0.324 427 Y C -1.088 174.790 175.900 -0.037 0.000 1.330 427 Y CA -0.971 57.098 58.100 -0.051 0.000 1.271 427 Y CB 0.666 39.056 38.460 -0.117 0.000 1.306 427 Y HN 0.271 nan 8.280 nan 0.000 0.451 428 R N 4.089 124.490 120.500 -0.164 0.000 2.474 428 R HA 1.011 5.350 4.340 -0.001 0.000 0.295 428 R C -1.358 174.943 176.300 0.001 0.000 0.980 428 R CA -0.739 55.324 56.100 -0.061 0.000 0.934 428 R CB 2.173 32.405 30.300 -0.114 0.000 1.101 428 R HN 0.709 nan 8.270 nan 0.000 0.469 429 A N 2.216 125.077 122.820 0.069 0.000 2.589 429 A HA 0.394 4.713 4.320 -0.001 0.000 0.296 429 A C -1.101 176.502 177.584 0.031 0.000 1.062 429 A CA -1.105 50.983 52.037 0.084 0.000 0.686 429 A CB 1.474 20.573 19.000 0.166 0.000 1.282 429 A HN 0.720 nan 8.150 nan 0.000 0.404 430 K N 1.019 121.430 120.400 0.018 0.000 2.380 430 K HA 0.287 4.606 4.320 -0.001 0.000 0.267 430 K C -2.374 174.223 176.600 -0.005 0.000 0.990 430 K CA -1.105 55.183 56.287 0.002 0.000 0.946 430 K CB 0.058 32.557 32.500 -0.002 0.000 0.937 430 K HN 0.369 nan 8.250 nan 0.000 0.491 431 P HA -0.062 nan 4.420 nan 0.000 0.260 431 P C -0.657 176.627 177.300 -0.027 0.000 1.172 431 P CA 0.732 63.818 63.100 -0.023 0.000 0.760 431 P CB 0.245 31.933 31.700 -0.019 0.000 0.773 432 I N 2.695 123.239 120.570 -0.043 0.000 2.336 432 I HA 0.149 4.319 4.170 -0.001 0.000 0.292 432 I C 0.812 176.896 176.117 -0.056 0.000 0.991 432 I CA -0.664 60.607 61.300 -0.047 0.000 1.227 432 I CB 1.293 39.249 38.000 -0.072 0.000 1.366 432 I HN 0.307 nan 8.210 nan 0.000 0.466 433 T N 2.082 116.619 114.554 -0.028 0.000 2.891 433 T HA 0.041 4.391 4.350 -0.001 0.000 0.296 433 T C 0.978 175.650 174.700 -0.047 0.000 1.025 433 T CA -0.240 61.849 62.100 -0.019 0.000 1.149 433 T CB 0.717 69.597 68.868 0.020 0.000 1.007 433 T HN 0.900 nan 8.240 nan 0.000 0.528 434 G N 0.547 109.318 108.800 -0.048 0.000 3.453 434 G HA2 0.499 4.458 3.960 -0.001 0.000 0.263 434 G HA3 0.499 4.458 3.960 -0.001 0.000 0.263 434 G C 1.049 175.929 174.900 -0.033 0.000 1.060 434 G CA -0.111 44.944 45.100 -0.074 0.000 0.793 434 G HN 1.781 nan 8.290 nan 0.000 0.532 435 G N -0.008 108.787 108.800 -0.009 0.000 2.147 435 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 435 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 435 G C 0.034 174.940 174.900 0.010 0.000 1.005 435 G CA 0.272 45.371 45.100 -0.001 0.000 0.713 435 G HN 0.539 nan 8.290 nan 0.000 0.515 436 L N 0.082 121.316 121.223 0.017 0.000 2.381 436 L HA 0.416 4.756 4.340 -0.001 0.000 0.274 436 L C 0.286 177.165 176.870 0.016 0.000 0.988 436 L CA -1.034 53.824 54.840 0.031 0.000 0.824 436 L CB 1.669 43.760 42.059 0.053 0.000 1.263 436 L HN 0.142 nan 8.230 nan 0.000 0.410 437 N N 3.881 122.592 118.700 0.019 0.000 2.424 437 N HA 0.174 4.913 4.740 -0.001 0.000 0.257 437 N C -1.545 173.968 175.510 0.005 0.000 1.250 437 N CA -0.972 52.083 53.050 0.010 0.000 0.946 437 N CB 0.499 38.994 38.487 0.012 0.000 1.175 437 N HN 0.398 nan 8.380 nan 0.000 0.477 438 P HA -0.231 nan 4.420 nan 0.000 0.218 438 P C -0.099 177.198 177.300 -0.004 0.000 1.152 438 P CA 1.657 64.752 63.100 -0.007 0.000 0.857 438 P CB -0.116 31.580 31.700 -0.006 0.000 0.787 439 D N -3.014 117.391 120.400 0.008 0.000 2.358 439 D HA 0.040 4.680 4.640 -0.001 0.000 0.224 439 D C 0.179 176.502 176.300 0.038 0.000 1.123 439 D CA -0.547 53.464 54.000 0.018 0.000 0.833 439 D CB -0.779 40.033 40.800 0.020 0.000 0.946 439 D HN -0.132 nan 8.370 nan 0.000 0.505 440 N N -0.369 118.357 118.700 0.043 0.000 2.818 440 N HA -0.165 4.575 4.740 -0.001 0.000 0.250 440 N C -0.827 174.745 175.510 0.104 0.000 1.108 440 N CA 1.089 54.196 53.050 0.096 0.000 0.745 440 N CB -1.694 36.883 38.487 0.151 0.000 1.104 440 N HN 0.580 nan 8.380 nan 0.000 0.557 441 S N -0.994 114.744 115.700 0.064 0.000 2.651 441 S HA 0.568 5.037 4.470 -0.001 0.000 0.291 441 S C 0.138 174.760 174.600 0.037 0.000 1.141 441 S CA -0.905 57.325 58.200 0.050 0.000 1.027 441 S CB 1.695 64.916 63.200 0.035 0.000 1.043 441 S HN 0.119 nan 8.310 nan 0.000 0.530 442 N N 2.483 121.196 118.700 0.022 0.000 2.440 442 N HA 0.091 4.831 4.740 -0.001 0.000 0.265 442 N C -0.837 174.674 175.510 0.002 0.000 1.239 442 N CA 0.203 53.254 53.050 0.002 0.000 0.909 442 N CB 0.129 38.602 38.487 -0.023 0.000 1.066 442 N HN 0.654 nan 8.380 nan 0.000 0.474 443 D N 2.576 122.979 120.400 0.005 0.000 2.470 443 D HA 0.042 4.682 4.640 -0.001 0.000 0.226 443 D C 1.280 177.593 176.300 0.022 0.000 1.196 443 D CA -0.454 53.556 54.000 0.015 0.000 0.979 443 D CB 0.162 40.974 40.800 0.021 0.000 1.059 443 D HN 0.510 nan 8.370 nan 0.000 0.515 444 I N 1.393 121.973 120.570 0.016 0.000 2.676 444 I HA -0.028 4.142 4.170 -0.001 0.000 0.259 444 I C 1.912 178.061 176.117 0.052 0.000 1.194 444 I CA 0.816 62.127 61.300 0.019 0.000 1.473 444 I CB -0.060 37.944 38.000 0.007 0.000 1.096 444 I HN 0.039 nan 8.210 nan 0.000 0.443 445 K N 1.527 121.964 120.400 0.062 0.000 2.166 445 K HA 0.062 4.381 4.320 -0.001 0.000 0.201 445 K C 2.040 178.748 176.600 0.180 0.000 1.052 445 K CA 0.939 57.280 56.287 0.091 0.000 0.969 445 K CB 0.132 32.655 32.500 0.039 0.000 0.761 445 K HN 0.379 nan 8.250 nan 0.000 0.459 446 R N -0.119 120.471 120.500 0.150 0.000 2.279 446 R HA 0.155 4.495 4.340 -0.001 0.000 0.195 446 R C 0.513 177.004 176.300 0.319 0.000 0.905 446 R CA -0.169 56.065 56.100 0.224 0.000 1.044 446 R CB 0.507 30.831 30.300 0.040 0.000 1.056 446 R HN 0.115 nan 8.270 nan 0.000 0.535 447 R N 0.056 120.658 120.500 0.170 0.000 3.794 447 R HA -0.232 4.107 4.340 -0.001 0.000 0.485 447 R C 0.007 176.373 176.300 0.109 0.000 0.241 447 R CA 1.473 57.640 56.100 0.112 0.000 1.522 447 R CB -1.378 28.985 30.300 0.105 0.000 0.988 447 R HN 0.233 nan 8.270 nan 0.000 0.570 448 S N -0.579 115.194 115.700 0.122 0.000 2.548 448 S HA 0.389 4.858 4.470 -0.001 0.000 0.286 448 S C -0.211 174.510 174.600 0.202 0.000 1.098 448 S CA -0.785 57.471 58.200 0.093 0.000 0.930 448 S CB 1.641 64.835 63.200 -0.009 0.000 1.070 448 S HN 0.468 nan 8.310 nan 0.000 0.480 449 N N 1.813 120.601 118.700 0.146 0.000 2.270 449 N HA 0.150 4.890 4.740 -0.001 0.000 0.198 449 N C -0.446 175.137 175.510 0.121 0.000 1.117 449 N CA 0.236 53.423 53.050 0.228 0.000 0.845 449 N CB 0.479 39.036 38.487 0.117 0.000 0.980 449 N HN 0.383 nan 8.380 nan 0.000 0.486 450 V N 0.387 120.236 119.914 -0.108 0.000 2.408 450 V HA 0.352 4.471 4.120 -0.001 0.000 0.267 450 V C 1.375 177.140 176.094 -0.548 0.000 1.047 450 V CA -0.165 61.930 62.300 -0.342 0.000 0.937 450 V CB 1.144 32.607 31.823 -0.600 0.000 0.999 450 V HN 0.184 nan 8.190 nan 0.000 0.472 451 G N 3.298 111.779 108.800 -0.532 0.000 2.833 451 G HA2 0.146 4.105 3.960 -0.001 0.000 0.214 451 G HA3 0.146 4.105 3.960 -0.001 0.000 0.214 451 G C 0.337 175.123 174.900 -0.190 0.000 1.075 451 G CA 0.211 44.785 45.100 -0.878 0.000 0.799 451 G HN 0.552 nan 8.290 nan 0.000 0.541 452 V N 1.598 121.509 119.914 -0.004 0.000 2.546 452 V HA 0.589 4.708 4.120 -0.001 0.000 0.284 452 V C -0.566 175.616 176.094 0.147 0.000 1.050 452 V CA -0.424 62.028 62.300 0.254 0.000 0.981 452 V CB 1.668 33.630 31.823 0.233 0.000 0.990 452 V HN -0.069 nan 8.190 nan 0.000 0.474 453 V N 8.454 128.396 119.914 0.046 0.000 2.378 453 V HA 0.462 4.582 4.120 -0.001 0.000 0.288 453 V C 0.203 176.452 176.094 0.259 0.000 1.016 453 V CA -0.663 61.657 62.300 0.034 0.000 0.840 453 V CB 1.428 33.102 31.823 -0.248 0.000 0.994 453 V HN 0.820 nan 8.190 nan 0.000 0.431 454 M N 4.881 124.649 119.600 0.280 0.000 2.342 454 M HA 0.533 5.012 4.480 -0.001 0.000 0.332 454 M C -0.083 176.374 176.300 0.261 0.000 1.166 454 M CA -0.259 55.179 55.300 0.229 0.000 1.086 454 M CB 1.485 34.150 32.600 0.107 0.000 1.541 454 M HN 0.396 nan 8.290 nan 0.000 0.462 455 L N 0.000 121.332 121.223 0.182 0.000 2.949 455 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 455 L CA 0.000 54.966 54.840 0.210 0.000 0.813 455 L CB 0.000 42.157 42.059 0.164 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502