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 2p6g_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNXXX XXXXXXXXXX XXXHKFWRTQ 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 0.000 176.313 176.300 0.022 0.000 2.045 5 D CA 0.000 54.019 54.000 0.031 0.000 0.868 5 D CB 0.000 40.816 40.800 0.026 0.000 0.688 6 K N 1.230 121.645 120.400 0.026 0.000 2.137 6 K HA 0.299 4.624 4.320 0.009 0.000 0.202 6 K C 1.944 178.560 176.600 0.027 0.000 1.052 6 K CA 1.024 57.322 56.287 0.020 0.000 0.961 6 K CB -0.139 32.374 32.500 0.022 0.000 0.741 6 K HN 0.204 nan 8.250 nan 0.000 0.452 7 A N 2.260 125.117 122.820 0.061 0.000 1.972 7 A HA -0.187 4.139 4.320 0.009 0.000 0.219 7 A C 2.054 179.649 177.584 0.018 0.000 1.169 7 A CA 1.571 53.683 52.037 0.125 0.000 0.635 7 A CB -0.301 18.817 19.000 0.198 0.000 0.810 7 A HN 0.271 nan 8.150 nan 0.000 0.446 8 K N -0.281 120.120 120.400 0.001 0.000 2.057 8 K HA -0.135 4.191 4.320 0.009 0.000 0.206 8 K C 2.168 178.703 176.600 -0.107 0.000 1.050 8 K CA 1.543 57.800 56.287 -0.050 0.000 0.935 8 K CB -0.139 32.365 32.500 0.008 0.000 0.715 8 K HN 0.504 nan 8.250 nan 0.000 0.439 9 K N 0.800 121.158 120.400 -0.069 0.000 2.057 9 K HA -0.162 4.163 4.320 0.009 0.000 0.207 9 K C 1.882 178.410 176.600 -0.120 0.000 1.049 9 K CA 1.132 57.376 56.287 -0.072 0.000 0.931 9 K CB 0.033 32.510 32.500 -0.038 0.000 0.714 9 K HN -0.059 nan 8.250 nan 0.000 0.440 10 L N 1.630 122.770 121.223 -0.139 0.000 2.093 10 L HA -0.093 4.252 4.340 0.009 0.000 0.208 10 L C 2.343 178.983 176.870 -0.383 0.000 1.085 10 L CA 1.644 56.382 54.840 -0.170 0.000 0.755 10 L CB -0.751 41.276 42.059 -0.053 0.000 0.904 10 L HN 0.315 nan 8.230 nan 0.000 0.435 11 E N -0.334 119.433 120.200 -0.722 0.000 2.058 11 E HA -0.257 4.099 4.350 0.009 0.000 0.194 11 E C 1.888 178.239 176.600 -0.415 0.000 0.997 11 E CA 1.384 57.187 56.400 -0.994 0.000 0.801 11 E CB 0.082 29.186 29.700 -0.994 0.000 0.746 11 E HN 0.501 nan 8.360 nan 0.000 0.450 12 N N 0.405 118.950 118.700 -0.258 0.000 2.043 12 N HA -0.170 4.575 4.740 0.009 0.000 0.193 12 N C 1.902 177.339 175.510 -0.122 0.000 1.037 12 N CA 0.929 53.894 53.050 -0.141 0.000 0.851 12 N CB -0.428 38.002 38.487 -0.094 0.000 1.027 12 N HN 0.139 nan 8.380 nan 0.000 0.422 13 L N 0.714 121.863 121.223 -0.123 0.000 2.079 13 L HA -0.095 4.250 4.340 0.009 0.000 0.210 13 L C 2.218 179.025 176.870 -0.105 0.000 1.081 13 L CA 0.896 55.679 54.840 -0.095 0.000 0.752 13 L CB -0.854 41.158 42.059 -0.078 0.000 0.896 13 L HN 0.161 nan 8.230 nan 0.000 0.433 14 L N -0.993 120.149 121.223 -0.135 0.000 2.109 14 L HA -0.139 4.206 4.340 0.009 0.000 0.207 14 L C 2.401 179.197 176.870 -0.124 0.000 1.086 14 L CA 1.668 56.437 54.840 -0.119 0.000 0.760 14 L CB -0.448 41.552 42.059 -0.100 0.000 0.910 14 L HN 0.117 nan 8.230 nan 0.000 0.437 15 K N -0.841 119.488 120.400 -0.118 0.000 2.057 15 K HA -0.083 4.243 4.320 0.009 0.000 0.206 15 K C 2.095 178.645 176.600 -0.083 0.000 1.050 15 K CA 1.342 57.580 56.287 -0.081 0.000 0.935 15 K CB -0.244 32.224 32.500 -0.054 0.000 0.715 15 K HN 0.270 nan 8.250 nan 0.000 0.439 16 L N 0.842 122.018 121.223 -0.079 0.000 2.081 16 L HA -0.251 4.095 4.340 0.009 0.000 0.212 16 L C 2.366 179.185 176.870 -0.085 0.000 1.080 16 L CA 0.870 55.672 54.840 -0.063 0.000 0.754 16 L CB -0.306 41.720 42.059 -0.055 0.000 0.893 16 L HN 0.234 nan 8.230 nan 0.000 0.433 17 L N -0.477 120.671 121.223 -0.125 0.000 1.989 17 L HA -0.280 4.066 4.340 0.009 0.000 0.211 17 L C 2.576 179.255 176.870 -0.318 0.000 1.071 17 L CA 1.828 56.561 54.840 -0.178 0.000 0.749 17 L CB -0.273 41.673 42.059 -0.188 0.000 0.890 17 L HN 0.271 nan 8.230 nan 0.000 0.431 18 Q N -0.379 119.171 119.800 -0.417 0.000 2.389 18 Q HA 0.006 4.352 4.340 0.009 0.000 0.204 18 Q C 0.695 176.585 176.000 -0.183 0.000 0.944 18 Q CA -0.129 55.237 55.803 -0.728 0.000 0.908 18 Q CB -0.208 28.201 28.738 -0.547 0.000 1.002 18 Q HN 0.439 nan 8.270 nan 0.000 0.493 19 L N 3.024 124.206 121.223 -0.067 0.000 2.693 19 L HA -0.133 4.212 4.340 0.009 0.000 0.292 19 L C -0.267 176.673 176.870 0.117 0.000 1.243 19 L CA 0.626 55.487 54.840 0.036 0.000 0.903 19 L CB 0.136 42.202 42.059 0.010 0.000 1.160 19 L HN 0.247 nan 8.230 nan 0.000 0.496 20 N N 1.430 120.210 118.700 0.133 0.000 3.496 20 N HA 0.381 5.126 4.740 0.009 0.000 0.331 20 N C -1.355 174.214 175.510 0.098 0.000 1.532 20 N CA -0.751 52.386 53.050 0.145 0.000 0.863 20 N CB 0.253 38.876 38.487 0.227 0.000 1.927 20 N HN 0.579 nan 8.380 nan 0.000 0.529 39 K N 0.037 120.577 120.400 0.234 0.000 2.304 39 K HA -0.190 4.135 4.320 0.009 0.000 0.204 39 K C 1.530 178.250 176.600 0.199 0.000 1.044 39 K CA 2.060 58.454 56.287 0.179 0.000 0.932 39 K CB 0.095 32.672 32.500 0.128 0.000 0.735 39 K HN 0.094 nan 8.250 nan 0.000 0.468 40 F N -0.601 119.385 119.950 0.060 0.000 2.208 40 F HA 0.014 4.547 4.527 0.009 0.000 0.282 40 F C 1.442 177.196 175.800 -0.076 0.000 1.071 40 F CA 0.587 58.539 58.000 -0.080 0.000 1.228 40 F CB -0.409 38.455 39.000 -0.227 0.000 1.088 40 F HN -0.052 nan 8.300 nan 0.000 0.512 41 W N 1.019 122.304 121.300 -0.025 0.000 2.465 41 W HA 0.055 4.721 4.660 0.009 0.000 0.268 41 W C 2.274 178.734 176.519 -0.099 0.000 1.242 41 W CA 0.584 57.844 57.345 -0.142 0.000 1.248 41 W CB -0.529 28.956 29.460 0.042 0.000 1.118 41 W HN -0.103 nan 8.180 nan 0.000 0.587 42 R N -0.148 120.458 120.500 0.177 0.000 2.249 42 R HA -0.082 4.263 4.340 0.009 0.000 0.230 42 R C 0.863 177.173 176.300 0.016 0.000 1.121 42 R CA 1.488 57.649 56.100 0.102 0.000 0.997 42 R CB -0.560 29.820 30.300 0.134 0.000 0.867 42 R HN 0.085 nan 8.270 nan 0.000 0.465 43 T N -2.140 112.376 114.554 -0.062 0.000 3.630 43 T HA 0.315 4.670 4.350 0.009 0.000 0.238 43 T C -0.447 174.132 174.700 -0.203 0.000 1.195 43 T CA -0.761 61.276 62.100 -0.105 0.000 1.433 43 T CB 0.695 69.514 68.868 -0.082 0.000 0.940 43 T HN -0.196 nan 8.240 nan 0.000 0.641 44 Q N 1.259 120.963 119.800 -0.161 0.000 2.416 44 Q HA 0.407 4.752 4.340 0.009 0.000 0.281 44 Q C -3.053 172.875 176.000 -0.120 0.000 1.067 44 Q CA -1.970 53.729 55.803 -0.173 0.000 0.809 44 Q CB 2.547 31.147 28.738 -0.230 0.000 1.418 44 Q HN 0.091 nan 8.270 nan 0.000 0.411 45 P HA 0.083 nan 4.420 nan 0.000 0.230 45 P C -0.571 176.569 177.300 -0.265 0.000 1.791 45 P CA 0.129 63.069 63.100 -0.267 0.000 1.020 45 P CB -0.250 31.233 31.700 -0.361 0.000 1.977 46 V N -1.632 118.219 119.914 -0.104 0.000 3.001 46 V HA 0.504 4.629 4.120 0.009 0.000 0.314 46 V C 0.279 176.330 176.094 -0.071 0.000 1.099 46 V CA -1.593 60.682 62.300 -0.042 0.000 0.989 46 V CB 2.244 34.100 31.823 0.055 0.000 1.040 46 V HN 0.025 nan 8.190 nan 0.000 0.434 47 K N 1.196 121.552 120.400 -0.074 0.000 2.436 47 K HA 0.104 4.430 4.320 0.009 0.000 0.275 47 K C -0.615 175.876 176.600 -0.182 0.000 0.999 47 K CA 0.025 56.248 56.287 -0.106 0.000 0.980 47 K CB 0.671 33.118 32.500 -0.088 0.000 0.919 47 K HN 0.973 nan 8.250 nan 0.000 0.484 48 D N 1.871 122.175 120.400 -0.160 0.000 2.387 48 D HA 0.152 4.798 4.640 0.009 0.000 0.255 48 D C 0.781 176.967 176.300 -0.190 0.000 1.081 48 D CA -0.585 53.289 54.000 -0.209 0.000 0.994 48 D CB 0.597 41.350 40.800 -0.078 0.000 1.127 48 D HN 0.433 nan 8.370 nan 0.000 0.513 49 F N 0.097 120.028 119.950 -0.031 0.000 2.171 49 F HA -0.138 4.394 4.527 0.009 0.000 0.300 49 F C 2.067 177.855 175.800 -0.020 0.000 1.090 49 F CA 1.231 59.216 58.000 -0.025 0.000 1.293 49 F CB -0.113 38.868 39.000 -0.031 0.000 1.013 49 F HN 0.416 nan 8.300 nan 0.000 0.486 50 D N 0.209 120.699 120.400 0.151 0.000 2.123 50 D HA -0.193 4.452 4.640 0.009 0.000 0.200 50 D C 0.771 177.094 176.300 0.037 0.000 0.976 50 D CA 0.366 54.414 54.000 0.079 0.000 0.831 50 D CB -1.306 39.529 40.800 0.057 0.000 0.974 50 D HN 0.308 nan 8.370 nan 0.000 0.469 51 E N 0.831 121.038 120.200 0.013 0.000 2.757 51 E HA -0.095 4.260 4.350 0.009 0.000 0.238 51 E C -0.476 176.115 176.600 -0.014 0.000 1.057 51 E CA -0.087 56.306 56.400 -0.012 0.000 0.952 51 E CB 0.205 29.884 29.700 -0.036 0.000 0.934 51 E HN -0.132 nan 8.360 nan 0.000 0.518 52 K N 3.905 124.297 120.400 -0.013 0.000 2.276 52 K HA 0.138 4.464 4.320 0.009 0.000 0.285 52 K C -1.199 175.383 176.600 -0.029 0.000 1.062 52 K CA -0.545 55.732 56.287 -0.016 0.000 0.918 52 K CB 1.111 33.604 32.500 -0.012 0.000 1.055 52 K HN 0.265 nan 8.250 nan 0.000 0.477 53 V N 6.483 126.377 119.914 -0.034 0.000 2.458 53 V HA -0.047 4.079 4.120 0.009 0.000 0.287 53 V C 1.314 177.380 176.094 -0.047 0.000 1.009 53 V CA 0.005 62.275 62.300 -0.050 0.000 1.091 53 V CB 0.734 32.526 31.823 -0.053 0.000 0.960 53 V HN 0.683 nan 8.190 nan 0.000 0.476 54 V N 3.624 123.506 119.914 -0.054 0.000 2.379 54 V HA 0.055 4.181 4.120 0.009 0.000 0.243 54 V C 0.891 176.951 176.094 -0.056 0.000 1.035 54 V CA 1.375 63.646 62.300 -0.048 0.000 1.035 54 V CB -0.063 31.732 31.823 -0.047 0.000 0.673 54 V HN 0.968 nan 8.190 nan 0.000 0.457 55 E N -0.023 120.130 120.200 -0.078 0.000 2.321 55 E HA 0.233 4.588 4.350 0.009 0.000 0.281 55 E C -1.184 175.326 176.600 -0.150 0.000 0.910 55 E CA -0.492 55.853 56.400 -0.090 0.000 0.770 55 E CB 1.739 31.391 29.700 -0.080 0.000 1.225 55 E HN 0.416 nan 8.360 nan 0.000 0.417 56 E N 1.775 121.881 120.200 -0.156 0.000 2.290 56 E HA 0.478 4.833 4.350 0.009 0.000 0.277 56 E C -0.020 176.294 176.600 -0.477 0.000 1.035 56 E CA 0.150 56.373 56.400 -0.296 0.000 0.873 56 E CB 1.384 31.019 29.700 -0.108 0.000 1.029 56 E HN 0.661 nan 8.360 nan 0.000 0.419 57 G N 3.406 111.645 108.800 -0.935 0.000 2.313 57 G HA2 0.160 4.126 3.960 0.009 0.000 0.296 57 G HA3 0.160 4.126 3.960 0.009 0.000 0.296 57 G C -3.080 171.428 174.900 -0.652 0.000 1.356 57 G CA -1.094 43.537 45.100 -0.782 0.000 0.833 57 G HN 0.213 nan 8.290 nan 0.000 0.552 58 P HA 0.237 nan 4.420 nan 0.000 0.266 58 P C 0.925 178.180 177.300 -0.074 0.000 1.195 58 P CA -0.274 62.819 63.100 -0.012 0.000 0.768 58 P CB 0.671 32.450 31.700 0.132 0.000 0.838 59 I N 0.562 121.104 120.570 -0.047 0.000 2.260 59 I HA 0.002 4.178 4.170 0.009 0.000 0.237 59 I C 0.726 176.805 176.117 -0.062 0.000 1.075 59 I CA 1.090 62.344 61.300 -0.076 0.000 1.376 59 I CB -0.922 37.021 38.000 -0.094 0.000 1.107 59 I HN 0.302 nan 8.210 nan 0.000 0.420 60 D N 2.402 122.770 120.400 -0.053 0.000 2.414 60 D HA 0.054 4.699 4.640 0.009 0.000 0.242 60 D C 0.087 176.345 176.300 -0.070 0.000 1.129 60 D CA -0.006 53.958 54.000 -0.060 0.000 0.885 60 D CB 0.568 41.335 40.800 -0.054 0.000 1.198 60 D HN 0.202 nan 8.370 nan 0.000 0.437 61 K N 2.432 122.785 120.400 -0.078 0.000 2.451 61 K HA 0.251 4.576 4.320 0.009 0.000 0.280 61 K C -2.326 174.187 176.600 -0.144 0.000 1.020 61 K CA -1.251 54.981 56.287 -0.092 0.000 1.008 61 K CB 0.009 32.464 32.500 -0.075 0.000 0.917 61 K HN 0.123 nan 8.250 nan 0.000 0.478 62 P HA -0.102 nan 4.420 nan 0.000 0.253 62 P C -0.948 176.156 177.300 -0.327 0.000 1.159 62 P CA 0.547 63.484 63.100 -0.272 0.000 0.779 62 P CB 0.295 31.879 31.700 -0.194 0.000 0.745 63 K N 1.478 121.554 120.400 -0.540 0.000 2.258 63 K HA 0.645 4.970 4.320 0.009 0.000 0.236 63 K C 0.258 176.551 176.600 -0.513 0.000 1.008 63 K CA -0.721 55.316 56.287 -0.416 0.000 0.869 63 K CB 1.557 33.911 32.500 -0.244 0.000 1.171 63 K HN 0.358 nan 8.250 nan 0.000 0.447 64 T N -2.311 112.195 114.554 -0.080 0.000 2.908 64 T HA 0.283 4.638 4.350 0.009 0.000 0.290 64 T C -2.345 172.586 174.700 0.385 0.000 1.034 64 T CA -2.147 60.041 62.100 0.147 0.000 1.010 64 T CB 1.735 70.641 68.868 0.063 0.000 1.068 64 T HN 0.167 nan 8.240 nan 0.000 0.481 65 P HA -0.061 nan 4.420 nan 0.000 0.222 65 P C 1.099 178.477 177.300 0.131 0.000 1.142 65 P CA 0.893 64.135 63.100 0.235 0.000 0.788 65 P CB 0.162 31.943 31.700 0.136 0.000 0.767 66 E N -1.255 119.015 120.200 0.115 0.000 2.340 66 E HA -0.032 4.323 4.350 0.009 0.000 0.194 66 E C 1.355 177.992 176.600 0.062 0.000 0.996 66 E CA 0.499 56.940 56.400 0.068 0.000 0.869 66 E CB -0.597 29.133 29.700 0.049 0.000 0.835 66 E HN 0.278 nan 8.360 nan 0.000 0.493 67 D N 0.350 120.797 120.400 0.079 0.000 2.310 67 D HA -0.048 4.598 4.640 0.009 0.000 0.212 67 D C 0.204 176.548 176.300 0.074 0.000 0.965 67 D CA 0.469 54.506 54.000 0.061 0.000 0.879 67 D CB 0.290 41.117 40.800 0.046 0.000 0.921 67 D HN 0.110 nan 8.370 nan 0.000 0.510 68 I N 0.142 120.773 120.570 0.101 0.000 2.392 68 I HA 0.040 4.215 4.170 0.009 0.000 0.295 68 I C 0.700 176.838 176.117 0.034 0.000 0.985 68 I CA -0.245 61.101 61.300 0.078 0.000 1.221 68 I CB 1.802 39.869 38.000 0.111 0.000 1.366 68 I HN -0.315 nan 8.210 nan 0.000 0.467 69 S N 2.621 118.329 115.700 0.013 0.000 2.612 69 S HA 0.024 4.500 4.470 0.009 0.000 0.253 69 S C 0.495 175.084 174.600 -0.018 0.000 1.346 69 S CA 0.170 58.369 58.200 -0.002 0.000 0.976 69 S CB 0.322 63.518 63.200 -0.007 0.000 0.949 69 S HN 0.714 nan 8.310 nan 0.000 0.584 70 D N -0.408 119.981 120.400 -0.019 0.000 2.563 70 D HA 0.170 4.816 4.640 0.009 0.000 0.237 70 D C -0.623 175.658 176.300 -0.033 0.000 1.282 70 D CA -0.200 53.783 54.000 -0.029 0.000 0.816 70 D CB 0.126 40.915 40.800 -0.019 0.000 1.066 70 D HN 0.543 nan 8.370 nan 0.000 0.501 71 K N 1.065 121.447 120.400 -0.030 0.000 2.253 71 K HA 0.458 4.784 4.320 0.009 0.000 0.277 71 K C -2.572 173.996 176.600 -0.054 0.000 1.053 71 K CA -1.648 54.627 56.287 -0.020 0.000 0.892 71 K CB 1.274 33.777 32.500 0.005 0.000 1.102 71 K HN -0.126 nan 8.250 nan 0.000 0.469 72 P HA -0.029 nan 4.420 nan 0.000 0.266 72 P C -0.057 177.255 177.300 0.020 0.000 1.215 72 P CA -0.210 62.770 63.100 -0.199 0.000 0.763 72 P CB 0.591 32.148 31.700 -0.239 0.000 0.806 73 L N 6.536 127.760 121.223 0.001 0.000 2.640 73 L HA -0.009 4.337 4.340 0.009 0.000 0.280 73 L C -1.416 175.701 176.870 0.411 0.000 1.229 73 L CA -0.969 53.984 54.840 0.189 0.000 0.919 73 L CB -0.249 41.904 42.059 0.157 0.000 1.168 73 L HN 0.288 nan 8.230 nan 0.000 0.496 74 P HA 0.055 nan 4.420 nan 0.000 0.266 74 P C -1.103 176.274 177.300 0.129 0.000 1.195 74 P CA 0.145 63.350 63.100 0.175 0.000 0.768 74 P CB 0.493 32.254 31.700 0.102 0.000 0.838 75 L N 0.504 121.749 121.223 0.037 0.000 2.309 75 L HA 0.567 4.913 4.340 0.009 0.000 0.261 75 L C 0.046 176.927 176.870 0.017 0.000 1.021 75 L CA -1.797 53.015 54.840 -0.045 0.000 0.823 75 L CB 0.840 42.729 42.059 -0.283 0.000 1.366 75 L HN 0.104 nan 8.230 nan 0.000 0.423 76 L N 1.369 122.622 121.223 0.049 0.000 2.605 76 L HA 0.006 4.352 4.340 0.009 0.000 0.296 76 L C 1.052 178.018 176.870 0.159 0.000 1.255 76 L CA 0.162 55.074 54.840 0.120 0.000 0.879 76 L CB -0.132 42.023 42.059 0.159 0.000 1.124 76 L HN 0.908 nan 8.230 nan 0.000 0.507 77 S N 1.412 117.142 115.700 0.050 0.000 2.563 77 S HA 0.343 4.819 4.470 0.009 0.000 0.294 77 S C 0.963 175.465 174.600 -0.164 0.000 1.279 77 S CA -0.101 58.081 58.200 -0.031 0.000 1.069 77 S CB 0.877 64.052 63.200 -0.041 0.000 0.828 77 S HN 1.369 nan 8.310 nan 0.000 0.497 78 S N 0.914 116.476 115.700 -0.230 0.000 2.012 78 S HA -0.054 4.421 4.470 0.009 0.000 0.252 78 S C 0.091 174.334 174.600 -0.594 0.000 1.285 78 S CA 0.315 58.249 58.200 -0.443 0.000 1.201 78 S CB -2.458 nan 63.200 nan 0.000 1.497 78 S HN 0.761 nan 8.310 nan 0.000 0.616 79 F N 1.649 121.520 119.950 -0.132 0.000 2.594 79 F HA 0.763 5.296 4.527 0.009 0.000 0.335 79 F C 0.349 176.023 175.800 -0.211 0.000 1.058 79 F CA -0.052 57.837 58.000 -0.186 0.000 0.981 79 F CB 1.470 40.316 39.000 -0.257 0.000 1.289 79 F HN 0.387 nan 8.300 nan 0.000 0.490 80 E N 0.116 120.300 120.200 -0.028 0.000 2.390 80 E HA 0.227 4.583 4.350 0.009 0.000 0.280 80 E C -2.101 174.399 176.600 -0.167 0.000 0.992 80 E CA -0.964 55.364 56.400 -0.120 0.000 0.790 80 E CB 1.218 30.918 29.700 -0.001 0.000 1.248 80 E HN 0.563 nan 8.360 nan 0.000 0.447 81 W N 1.105 122.435 121.300 0.051 0.000 2.093 81 W HA 0.431 5.096 4.660 0.009 0.000 0.352 81 W C 0.349 176.896 176.519 0.047 0.000 1.294 81 W CA 0.045 57.412 57.345 0.036 0.000 1.290 81 W CB 0.773 30.243 29.460 0.017 0.000 1.149 81 W HN 0.693 nan 8.180 nan 0.000 0.606 82 C N -0.570 118.926 119.300 0.327 0.000 2.871 82 C HA 0.641 5.106 4.460 0.009 0.000 0.378 82 C C -0.335 174.782 174.990 0.212 0.000 1.052 82 C CA -1.108 58.037 59.018 0.213 0.000 1.250 82 C CB 0.377 28.210 27.740 0.155 0.000 1.689 82 C HN 0.534 nan 8.230 nan 0.000 0.506 83 S N 2.210 118.012 115.700 0.171 0.000 2.565 83 S HA 0.654 5.130 4.470 0.009 0.000 0.276 83 S C -0.223 174.492 174.600 0.192 0.000 1.326 83 S CA -0.208 58.097 58.200 0.176 0.000 1.045 83 S CB 0.430 63.704 63.200 0.124 0.000 0.918 83 S HN 0.697 nan 8.310 nan 0.000 0.505 84 I N 2.336 123.061 120.570 0.259 0.000 2.410 84 I HA 0.221 4.396 4.170 0.009 0.000 0.286 84 I C -0.512 175.772 176.117 0.279 0.000 1.009 84 I CA -0.622 60.816 61.300 0.229 0.000 1.111 84 I CB 1.618 39.744 38.000 0.209 0.000 1.262 84 I HN 0.446 nan 8.210 nan 0.000 0.443 85 D N 5.107 125.639 120.400 0.219 0.000 2.348 85 D HA 0.134 4.780 4.640 0.009 0.000 0.253 85 D C 0.861 177.267 176.300 0.177 0.000 1.161 85 D CA -0.042 54.124 54.000 0.277 0.000 0.876 85 D CB 1.746 42.669 40.800 0.205 0.000 1.160 85 D HN 0.261 nan 8.370 nan 0.000 0.459 86 V N 3.062 123.063 119.914 0.146 0.000 2.871 86 V HA -0.122 4.003 4.120 0.009 0.000 0.256 86 V C 1.334 177.430 176.094 0.003 0.000 1.082 86 V CA 1.340 63.592 62.300 -0.080 0.000 1.105 86 V CB -0.478 31.080 31.823 -0.441 0.000 0.713 86 V HN 0.532 nan 8.190 nan 0.000 0.473 87 D N -0.102 120.366 120.400 0.113 0.000 2.234 87 D HA -0.050 4.596 4.640 0.009 0.000 0.205 87 D C 1.102 177.457 176.300 0.091 0.000 0.962 87 D CA 0.432 54.501 54.000 0.115 0.000 0.855 87 D CB -0.213 40.690 40.800 0.172 0.000 0.951 87 D HN 0.449 nan 8.370 nan 0.000 0.500 88 N N 0.319 119.075 118.700 0.094 0.000 2.513 88 N HA 0.008 4.753 4.740 0.009 0.000 0.268 88 N C 0.883 176.428 175.510 0.058 0.000 1.180 88 N CA -0.103 52.989 53.050 0.070 0.000 0.948 88 N CB 0.862 39.389 38.487 0.067 0.000 1.083 88 N HN -0.234 nan 8.380 nan 0.000 0.455 89 K N 2.502 122.933 120.400 0.052 0.000 2.007 89 K HA 0.033 4.358 4.320 0.009 0.000 0.206 89 K C 0.941 177.562 176.600 0.036 0.000 1.047 89 K CA 1.622 57.943 56.287 0.058 0.000 0.937 89 K CB 0.143 32.675 32.500 0.054 0.000 0.718 89 K HN 0.495 nan 8.250 nan 0.000 0.438 90 K N -0.146 120.259 120.400 0.008 0.000 2.305 90 K HA 0.027 4.353 4.320 0.009 0.000 0.199 90 K C 2.189 178.752 176.600 -0.062 0.000 1.047 90 K CA 0.607 56.875 56.287 -0.031 0.000 0.976 90 K CB 0.176 32.663 32.500 -0.020 0.000 0.765 90 K HN 0.191 nan 8.250 nan 0.000 0.474 91 Q N 0.520 120.301 119.800 -0.031 0.000 2.046 91 Q HA -0.142 4.203 4.340 0.009 0.000 0.200 91 Q C 2.016 177.956 176.000 -0.100 0.000 0.975 91 Q CA 1.129 56.908 55.803 -0.040 0.000 0.836 91 Q CB -0.071 28.674 28.738 0.012 0.000 0.896 91 Q HN 0.149 nan 8.270 nan 0.000 0.428 92 L N 1.242 122.428 121.223 -0.063 0.000 2.083 92 L HA -0.205 4.141 4.340 0.009 0.000 0.209 92 L C 2.154 178.899 176.870 -0.209 0.000 1.083 92 L CA 1.786 56.596 54.840 -0.050 0.000 0.752 92 L CB -0.381 41.754 42.059 0.125 0.000 0.899 92 L HN 0.230 nan 8.230 nan 0.000 0.433 93 E N -0.766 119.214 120.200 -0.367 0.000 2.077 93 E HA -0.246 4.110 4.350 0.009 0.000 0.193 93 E C 1.677 177.802 176.600 -0.792 0.000 0.989 93 E CA 1.401 57.217 56.400 -0.973 0.000 0.800 93 E CB 0.004 29.418 29.700 -0.477 0.000 0.746 93 E HN 0.539 nan 8.360 nan 0.000 0.452 94 D N 0.264 120.426 120.400 -0.396 0.000 2.126 94 D HA -0.190 4.456 4.640 0.009 0.000 0.190 94 D C 2.080 178.214 176.300 -0.277 0.000 1.001 94 D CA 1.179 55.023 54.000 -0.260 0.000 0.841 94 D CB -0.575 40.136 40.800 -0.149 0.000 0.949 94 D HN 0.099 nan 8.370 nan 0.000 0.446 95 V N 1.382 121.084 119.914 -0.354 0.000 2.219 95 V HA -0.263 3.862 4.120 0.009 0.000 0.248 95 V C 2.143 178.092 176.094 -0.240 0.000 1.053 95 V CA 2.086 64.121 62.300 -0.442 0.000 1.009 95 V CB -0.820 30.496 31.823 -0.845 0.000 0.636 95 V HN 0.269 nan 8.190 nan 0.000 0.445 96 F N -0.953 118.937 119.950 -0.099 0.000 2.754 96 F HA 0.269 4.803 4.527 0.011 0.000 0.303 96 F C 1.383 177.250 175.800 0.112 0.000 1.196 96 F CA 0.170 58.244 58.000 0.123 0.000 1.416 96 F CB -1.167 38.022 39.000 0.315 0.000 1.092 96 F HN -0.070 nan 8.300 nan 0.000 0.541 97 V N 0.033 119.889 119.914 -0.097 0.000 2.521 97 V HA -0.094 4.032 4.120 0.009 0.000 0.239 97 V C 2.224 178.363 176.094 0.074 0.000 1.053 97 V CA 0.910 63.207 62.300 -0.004 0.000 1.073 97 V CB -0.341 31.431 31.823 -0.086 0.000 0.746 97 V HN 0.427 nan 8.190 nan 0.000 0.476 98 L N -0.225 121.022 121.223 0.041 0.000 2.046 98 L HA -0.113 4.232 4.340 0.009 0.000 0.208 98 L C 2.248 179.203 176.870 0.142 0.000 1.077 98 L CA 1.865 56.764 54.840 0.098 0.000 0.747 98 L CB -0.512 41.598 42.059 0.085 0.000 0.896 98 L HN 0.146 nan 8.230 nan 0.000 0.432 99 L N -0.452 120.851 121.223 0.133 0.000 2.017 99 L HA -0.211 4.135 4.340 0.009 0.000 0.208 99 L C 2.311 179.379 176.870 0.331 0.000 1.073 99 L CA 1.613 56.569 54.840 0.193 0.000 0.745 99 L CB -1.609 40.473 42.059 0.039 0.000 0.894 99 L HN 0.403 nan 8.230 nan 0.000 0.432 100 N N 0.132 119.035 118.700 0.339 0.000 2.188 100 N HA -0.167 4.578 4.740 0.009 0.000 0.184 100 N C 1.743 177.387 175.510 0.223 0.000 1.018 100 N CA 1.006 54.249 53.050 0.322 0.000 0.858 100 N CB -0.106 38.558 38.487 0.295 0.000 0.989 100 N HN 0.426 nan 8.380 nan 0.000 0.426 101 E N -0.110 120.189 120.200 0.164 0.000 2.216 101 E HA 0.058 4.414 4.350 0.009 0.000 0.192 101 E C 0.826 177.465 176.600 0.065 0.000 0.988 101 E CA 0.555 57.009 56.400 0.091 0.000 0.834 101 E CB 0.121 29.861 29.700 0.067 0.000 0.772 101 E HN 0.441 nan 8.360 nan 0.000 0.479 102 N N -0.981 117.793 118.700 0.123 0.000 2.382 102 N HA -0.026 4.719 4.740 0.009 0.000 0.200 102 N C 1.234 176.853 175.510 0.182 0.000 1.122 102 N CA 0.013 53.119 53.050 0.094 0.000 0.870 102 N CB 0.167 38.689 38.487 0.059 0.000 1.176 102 N HN 0.055 nan 8.380 nan 0.000 0.474 103 Y N 3.003 123.373 120.300 0.117 0.000 2.207 103 Y HA -0.064 4.491 4.550 0.009 0.000 0.287 103 Y C 0.890 176.881 175.900 0.152 0.000 1.156 103 Y CA 0.651 58.819 58.100 0.113 0.000 1.182 103 Y CB -0.135 38.363 38.460 0.064 0.000 0.979 103 Y HN -0.272 nan 8.280 nan 0.000 0.521 104 V N 2.517 122.588 119.914 0.260 0.000 2.421 104 V HA -0.056 4.070 4.120 0.009 0.000 0.271 104 V C 1.278 177.349 176.094 -0.038 0.000 1.031 104 V CA -0.459 61.865 62.300 0.041 0.000 1.032 104 V CB 0.606 32.270 31.823 -0.264 0.000 1.009 104 V HN 0.291 nan 8.190 nan 0.000 0.477 105 E N 2.556 122.742 120.200 -0.024 0.000 2.048 105 E HA -0.192 4.163 4.350 0.009 0.000 0.202 105 E C 0.756 177.325 176.600 -0.051 0.000 1.021 105 E CA 1.425 57.809 56.400 -0.026 0.000 0.825 105 E CB 0.062 29.763 29.700 0.002 0.000 0.756 105 E HN 0.869 nan 8.360 nan 0.000 0.454 106 D N -0.397 119.954 120.400 -0.082 0.000 2.256 106 D HA 0.058 4.703 4.640 0.009 0.000 0.250 106 D C 0.642 176.860 176.300 -0.137 0.000 1.093 106 D CA -0.068 53.878 54.000 -0.090 0.000 0.882 106 D CB 0.965 41.721 40.800 -0.073 0.000 1.185 106 D HN -0.180 nan 8.370 nan 0.000 0.437 107 R N 1.878 122.320 120.500 -0.097 0.000 2.297 107 R HA 0.065 4.411 4.340 0.009 0.000 0.197 107 R C -0.006 176.239 176.300 -0.092 0.000 0.943 107 R CA 0.488 56.530 56.100 -0.096 0.000 1.038 107 R CB 0.407 30.668 30.300 -0.064 0.000 0.957 107 R HN 0.353 nan 8.270 nan 0.000 0.484 108 D N -1.065 119.283 120.400 -0.086 0.000 2.469 108 D HA 0.174 4.820 4.640 0.009 0.000 0.213 108 D C 0.938 177.202 176.300 -0.060 0.000 1.135 108 D CA 0.208 54.172 54.000 -0.061 0.000 0.834 108 D CB 0.944 41.721 40.800 -0.039 0.000 1.009 108 D HN 0.193 nan 8.370 nan 0.000 0.507 109 A N 0.319 123.076 122.820 -0.105 0.000 2.125 109 A HA 0.254 4.580 4.320 0.009 0.000 0.219 109 A C 1.972 179.588 177.584 0.053 0.000 1.156 109 A CA 1.354 53.361 52.037 -0.050 0.000 0.671 109 A CB -0.593 18.317 19.000 -0.150 0.000 0.794 109 A HN 0.318 nan 8.150 nan 0.000 0.459 110 G N -2.172 106.612 108.800 -0.026 0.000 2.143 110 G HA2 -0.204 3.761 3.960 0.009 0.000 0.248 110 G HA3 -0.204 3.761 3.960 0.009 0.000 0.248 110 G C 0.017 175.002 174.900 0.142 0.000 0.991 110 G CA 0.539 45.669 45.100 0.049 0.000 0.689 110 G HN 1.736 nan 8.290 nan 0.000 0.522 111 F N -1.587 118.304 119.950 -0.097 0.000 2.654 111 F HA 0.889 5.421 4.527 0.008 0.000 0.308 111 F C -0.591 175.063 175.800 -0.244 0.000 1.108 111 F CA -1.871 56.026 58.000 -0.172 0.000 0.957 111 F CB 1.208 40.080 39.000 -0.212 0.000 1.309 111 F HN 0.109 nan 8.300 nan 0.000 0.446 112 R N 1.793 122.182 120.500 -0.186 0.000 2.771 112 R HA 0.429 4.775 4.340 0.009 0.000 0.274 112 R C -1.834 174.538 176.300 0.119 0.000 0.987 112 R CA -0.941 55.078 56.100 -0.136 0.000 0.908 112 R CB 2.324 32.624 30.300 0.000 0.000 1.213 112 R HN 0.665 nan 8.270 nan 0.000 0.468 113 F N 1.511 121.589 119.950 0.214 0.000 2.538 113 F HA 0.050 4.584 4.527 0.012 0.000 0.371 113 F C 1.369 177.182 175.800 0.022 0.000 1.087 113 F CA 0.575 58.722 58.000 0.245 0.000 1.250 113 F CB 0.381 39.426 39.000 0.076 0.000 1.110 113 F HN 0.338 nan 8.300 nan 0.000 0.570 114 N N 4.602 123.330 118.700 0.047 0.000 2.898 114 N HA 0.133 4.878 4.740 0.009 0.000 0.245 114 N C -1.379 174.021 175.510 -0.183 0.000 1.185 114 N CA -0.419 52.627 53.050 -0.007 0.000 0.879 114 N CB 0.226 38.720 38.487 0.012 0.000 1.157 114 N HN 0.521 nan 8.380 nan 0.000 0.503 115 Y N 1.671 121.942 120.300 -0.047 0.000 2.537 115 Y HA 0.015 4.572 4.550 0.012 0.000 0.339 115 Y C 1.339 176.983 175.900 -0.427 0.000 1.066 115 Y CA -0.230 57.671 58.100 -0.333 0.000 1.357 115 Y CB 0.554 38.887 38.460 -0.212 0.000 1.175 115 Y HN 0.276 nan 8.280 nan 0.000 0.525 116 T N -0.417 113.914 114.554 -0.372 0.000 2.928 116 T HA 0.212 4.567 4.350 0.009 0.000 0.284 116 T C 1.023 175.334 174.700 -0.648 0.000 1.008 116 T CA -1.116 60.651 62.100 -0.555 0.000 1.057 116 T CB 1.544 70.255 68.868 -0.262 0.000 1.018 116 T HN 0.735 nan 8.240 nan 0.000 0.493 117 K N 0.915 120.810 120.400 -0.842 0.000 2.160 117 K HA -0.223 4.102 4.320 0.009 0.000 0.206 117 K C 1.419 177.968 176.600 -0.086 0.000 1.047 117 K CA 1.673 57.757 56.287 -0.339 0.000 0.930 117 K CB -0.331 32.137 32.500 -0.054 0.000 0.720 117 K HN 0.579 nan 8.250 nan 0.000 0.450 118 E N 0.692 120.835 120.200 -0.094 0.000 2.110 118 E HA -0.135 4.220 4.350 0.009 0.000 0.193 118 E C 1.646 178.254 176.600 0.012 0.000 0.988 118 E CA 1.202 57.583 56.400 -0.031 0.000 0.804 118 E CB -0.336 29.337 29.700 -0.044 0.000 0.745 118 E HN 0.409 nan 8.360 nan 0.000 0.458 119 F N -0.310 119.539 119.950 -0.168 0.000 2.113 119 F HA -0.101 4.431 4.527 0.009 0.000 0.297 119 F C 1.639 177.401 175.800 -0.062 0.000 1.103 119 F CA 1.389 59.303 58.000 -0.142 0.000 1.248 119 F CB -0.155 38.668 39.000 -0.294 0.000 0.999 119 F HN -0.013 nan 8.300 nan 0.000 0.475 120 F N -0.156 119.835 119.950 0.069 0.000 2.456 120 F HA -0.086 4.448 4.527 0.012 0.000 0.298 120 F C 2.014 177.717 175.800 -0.162 0.000 1.104 120 F CA 0.601 58.524 58.000 -0.129 0.000 1.435 120 F CB -0.564 38.332 39.000 -0.173 0.000 1.078 120 F HN 0.007 nan 8.300 nan 0.000 0.546 121 N N -0.586 118.158 118.700 0.074 0.000 2.443 121 N HA -0.211 4.534 4.740 0.009 0.000 0.184 121 N C 1.373 176.926 175.510 0.072 0.000 1.037 121 N CA 0.998 54.059 53.050 0.018 0.000 0.896 121 N CB -0.174 38.333 38.487 0.034 0.000 0.959 121 N HN 0.428 nan 8.380 nan 0.000 0.442 122 W N 0.133 121.340 121.300 -0.155 0.000 2.726 122 W HA 0.374 5.043 4.660 0.015 0.000 0.285 122 W C 2.037 178.475 176.519 -0.136 0.000 1.110 122 W CA 1.114 58.346 57.345 -0.189 0.000 1.579 122 W CB -0.736 28.521 29.460 -0.337 0.000 1.118 122 W HN -0.022 nan 8.180 nan 0.000 0.556 123 A N 0.144 122.777 122.820 -0.312 0.000 2.067 123 A HA 0.075 4.400 4.320 0.009 0.000 0.217 123 A C 1.856 179.381 177.584 -0.098 0.000 1.156 123 A CA 1.306 53.081 52.037 -0.436 0.000 0.683 123 A CB -0.579 18.219 19.000 -0.336 0.000 0.808 123 A HN 0.390 nan 8.150 nan 0.000 0.455 124 L N -1.749 119.410 121.223 -0.106 0.000 2.515 124 L HA 0.159 4.504 4.340 0.009 0.000 0.223 124 L C 1.221 177.889 176.870 -0.336 0.000 1.079 124 L CA 0.291 55.015 54.840 -0.194 0.000 0.857 124 L CB 0.038 41.779 42.059 -0.530 0.000 1.050 124 L HN 0.114 nan 8.230 nan 0.000 0.476 125 K N 1.291 121.378 120.400 -0.523 0.000 3.226 125 K HA 0.095 4.421 4.320 0.009 0.000 0.268 125 K C 0.467 176.714 176.600 -0.590 0.000 1.217 125 K CA -0.182 55.496 56.287 -1.015 0.000 1.242 125 K CB 0.147 32.275 32.500 -0.621 0.000 1.389 125 K HN 0.005 nan 8.250 nan 0.000 0.406 126 S N 1.857 117.442 115.700 -0.192 0.000 2.560 126 S HA 0.123 4.598 4.470 0.009 0.000 0.284 126 S C -2.439 172.198 174.600 0.062 0.000 1.327 126 S CA -1.224 56.967 58.200 -0.014 0.000 1.055 126 S CB 0.449 63.735 63.200 0.143 0.000 0.868 126 S HN 0.088 nan 8.310 nan 0.000 0.506 127 P HA 0.269 nan 4.420 nan 0.000 0.269 127 P C 0.582 177.907 177.300 0.043 0.000 1.252 127 P CA 0.639 63.742 63.100 0.004 0.000 0.780 127 P CB 0.294 31.990 31.700 -0.006 0.000 0.829 128 G N 2.604 111.411 108.800 0.012 0.000 2.179 128 G HA2 -0.142 3.823 3.960 0.009 0.000 0.220 128 G HA3 -0.142 3.823 3.960 0.009 0.000 0.220 128 G C -0.090 174.739 174.900 -0.118 0.000 0.990 128 G CA -0.520 44.530 45.100 -0.083 0.000 0.646 128 G HN 0.598 nan 8.290 nan 0.000 0.517 129 W N 0.905 122.110 121.300 -0.158 0.000 2.158 129 W HA 0.747 5.414 4.660 0.012 0.000 0.339 129 W C -0.269 176.082 176.519 -0.281 0.000 1.294 129 W CA -0.119 57.123 57.345 -0.172 0.000 1.231 129 W CB 0.616 30.060 29.460 -0.026 0.000 1.143 129 W HN 0.241 nan 8.180 nan 0.000 0.571 130 K N 3.423 123.536 120.400 -0.477 0.000 2.601 130 K HA 0.150 4.476 4.320 0.009 0.000 0.249 130 K C 1.015 177.381 176.600 -0.389 0.000 0.966 130 K CA -0.563 55.293 56.287 -0.719 0.000 0.827 130 K CB 1.398 33.368 32.500 -0.884 0.000 1.178 130 K HN 0.497 nan 8.250 nan 0.000 0.437 131 K N 1.442 121.688 120.400 -0.257 0.000 2.286 131 K HA -0.201 4.125 4.320 0.009 0.000 0.203 131 K C -0.091 176.569 176.600 0.099 0.000 1.045 131 K CA 1.967 58.366 56.287 0.187 0.000 0.935 131 K CB -0.004 32.648 32.500 0.253 0.000 0.737 131 K HN 0.510 nan 8.250 nan 0.000 0.460 132 D N 0.205 120.577 120.400 -0.048 0.000 2.218 132 D HA -0.136 4.509 4.640 0.009 0.000 0.204 132 D C 0.985 177.407 176.300 0.204 0.000 0.976 132 D CA 0.906 54.926 54.000 0.033 0.000 0.853 132 D CB -0.081 40.688 40.800 -0.051 0.000 0.939 132 D HN 0.393 nan 8.370 nan 0.000 0.481 133 W N 0.370 121.572 121.300 -0.164 0.000 3.077 133 W HA 0.097 4.762 4.660 0.009 0.000 0.266 133 W C 0.506 176.935 176.519 -0.150 0.000 1.300 133 W CA -0.034 57.194 57.345 -0.195 0.000 1.586 133 W CB -0.434 28.889 29.460 -0.229 0.000 1.103 133 W HN 0.068 nan 8.180 nan 0.000 0.652 134 H N 0.937 120.173 119.070 0.277 0.000 2.970 134 H HA 0.166 4.728 4.556 0.010 0.000 0.226 134 H C 0.198 175.620 175.328 0.158 0.000 1.909 134 H CA -0.351 55.832 56.048 0.225 0.000 1.388 134 H CB -1.079 28.919 29.762 0.393 0.000 1.773 134 H HN -0.130 nan 8.280 nan 0.000 0.559 135 I N 0.598 121.199 120.570 0.051 0.000 2.836 135 I HA 0.200 4.375 4.170 0.009 0.000 0.285 135 I C 1.397 177.586 176.117 0.119 0.000 1.174 135 I CA 0.716 62.057 61.300 0.068 0.000 1.405 135 I CB 0.954 38.933 38.000 -0.036 0.000 1.385 135 I HN 0.456 nan 8.210 nan 0.000 0.594 136 G N 3.703 112.666 108.800 0.271 0.000 2.725 136 G HA2 0.708 4.673 3.960 0.009 0.000 0.288 136 G HA3 0.708 4.673 3.960 0.009 0.000 0.288 136 G C -1.868 173.177 174.900 0.242 0.000 1.399 136 G CA -0.494 44.778 45.100 0.286 0.000 0.859 136 G HN 0.377 nan 8.290 nan 0.000 0.479 137 V N 0.671 120.648 119.914 0.106 0.000 2.525 137 V HA 0.551 4.676 4.120 0.009 0.000 0.299 137 V C -0.115 175.989 176.094 0.017 0.000 1.034 137 V CA -0.741 61.526 62.300 -0.056 0.000 0.863 137 V CB 1.553 33.201 31.823 -0.291 0.000 0.999 137 V HN 0.737 nan 8.190 nan 0.000 0.423 138 R N 2.472 123.000 120.500 0.047 0.000 2.758 138 R HA 0.771 5.117 4.340 0.009 0.000 0.265 138 R C -1.101 175.283 176.300 0.140 0.000 1.016 138 R CA -0.864 55.283 56.100 0.078 0.000 1.040 138 R CB 2.279 32.609 30.300 0.049 0.000 1.152 138 R HN 0.480 nan 8.270 nan 0.000 0.503 139 V N 2.419 122.375 119.914 0.070 0.000 2.546 139 V HA 0.066 4.191 4.120 0.009 0.000 0.284 139 V C 1.366 177.407 176.094 -0.088 0.000 1.050 139 V CA -0.210 62.055 62.300 -0.059 0.000 0.981 139 V CB 1.388 33.145 31.823 -0.111 0.000 0.990 139 V HN 0.733 nan 8.190 nan 0.000 0.474 140 K N 2.411 122.721 120.400 -0.150 0.000 1.977 140 K HA -0.218 4.107 4.320 0.009 0.000 0.218 140 K C 1.908 178.464 176.600 -0.072 0.000 1.051 140 K CA 2.340 58.566 56.287 -0.100 0.000 0.953 140 K CB -0.004 32.423 32.500 -0.122 0.000 0.727 140 K HN 0.750 nan 8.250 nan 0.000 0.445 141 E N -0.563 119.586 120.200 -0.085 0.000 2.046 141 E HA -0.128 4.228 4.350 0.009 0.000 0.190 141 E C 2.071 178.641 176.600 -0.051 0.000 0.982 141 E CA 1.650 58.013 56.400 -0.061 0.000 0.800 141 E CB -0.040 29.621 29.700 -0.065 0.000 0.756 141 E HN 0.481 nan 8.360 nan 0.000 0.449 142 T N -1.575 112.943 114.554 -0.060 0.000 3.023 142 T HA -0.108 4.247 4.350 0.009 0.000 0.266 142 T C 0.797 175.476 174.700 -0.035 0.000 1.093 142 T CA 0.369 62.440 62.100 -0.048 0.000 1.129 142 T CB 0.145 68.978 68.868 -0.058 0.000 0.899 142 T HN -0.050 nan 8.240 nan 0.000 0.491 143 Q N 0.125 119.906 119.800 -0.031 0.000 2.487 143 Q HA -0.135 4.211 4.340 0.009 0.000 0.279 143 Q C -0.302 175.690 176.000 -0.014 0.000 1.228 143 Q CA 0.764 56.557 55.803 -0.015 0.000 0.873 143 Q CB -1.928 26.804 28.738 -0.011 0.000 1.260 143 Q HN 0.752 nan 8.270 nan 0.000 0.471 144 K N 0.969 121.358 120.400 -0.019 0.000 2.253 144 K HA 0.347 4.673 4.320 0.009 0.000 0.277 144 K C -0.086 176.515 176.600 0.001 0.000 1.053 144 K CA -0.670 55.604 56.287 -0.022 0.000 0.892 144 K CB 0.528 32.998 32.500 -0.050 0.000 1.102 144 K HN 0.085 nan 8.250 nan 0.000 0.469 145 L N 6.257 127.484 121.223 0.008 0.000 2.477 145 L HA 0.003 4.349 4.340 0.009 0.000 0.272 145 L C 0.423 177.318 176.870 0.043 0.000 1.157 145 L CA 0.588 55.447 54.840 0.033 0.000 0.889 145 L CB 1.118 43.190 42.059 0.022 0.000 1.158 145 L HN 0.599 nan 8.230 nan 0.000 0.473 146 V N 1.971 121.915 119.914 0.051 0.000 3.502 146 V HA 0.793 4.919 4.120 0.009 0.000 0.288 146 V C 0.399 176.537 176.094 0.074 0.000 1.461 146 V CA 0.377 62.708 62.300 0.052 0.000 1.029 146 V CB -0.544 31.291 31.823 0.019 0.000 0.843 146 V HN 0.913 nan 8.190 nan 0.000 0.438 147 A N 0.176 123.039 122.820 0.073 0.000 2.594 147 A HA 0.808 5.133 4.320 0.009 0.000 0.296 147 A C -1.858 175.847 177.584 0.202 0.000 1.061 147 A CA -0.383 51.715 52.037 0.101 0.000 0.689 147 A CB 2.098 21.093 19.000 -0.009 0.000 1.280 147 A HN 0.663 nan 8.150 nan 0.000 0.406 148 F N 2.144 122.125 119.950 0.052 0.000 2.591 148 F HA 0.808 5.341 4.527 0.011 0.000 0.309 148 F C -1.486 174.367 175.800 0.089 0.000 1.098 148 F CA -0.969 57.065 58.000 0.056 0.000 0.937 148 F CB 1.584 40.582 39.000 -0.003 0.000 1.250 148 F HN 0.555 nan 8.300 nan 0.000 0.447 149 I N 5.054 125.144 120.570 -0.799 0.000 2.571 149 I HA 0.294 4.469 4.170 0.009 0.000 0.286 149 I C -1.382 174.284 176.117 -0.752 0.000 1.134 149 I CA 0.084 61.038 61.300 -0.575 0.000 1.052 149 I CB 1.515 39.383 38.000 -0.221 0.000 1.237 149 I HN 0.633 nan 8.210 nan 0.000 0.435 150 S N 5.889 121.292 115.700 -0.494 0.000 2.608 150 S HA 0.939 5.414 4.470 0.009 0.000 0.291 150 S C -0.564 174.056 174.600 0.034 0.000 1.146 150 S CA -0.213 57.933 58.200 -0.091 0.000 1.043 150 S CB 1.551 64.960 63.200 0.349 0.000 1.037 150 S HN 0.817 nan 8.310 nan 0.000 0.520 151 A N 3.470 126.364 122.820 0.122 0.000 2.456 151 A HA 0.626 4.952 4.320 0.009 0.000 0.288 151 A C -0.791 176.939 177.584 0.244 0.000 1.042 151 A CA -0.758 51.320 52.037 0.068 0.000 0.738 151 A CB 0.567 19.449 19.000 -0.197 0.000 1.266 151 A HN 1.093 nan 8.150 nan 0.000 0.407 152 I N 0.781 121.499 120.570 0.245 0.000 2.418 152 I HA 0.666 4.841 4.170 0.009 0.000 0.287 152 I C -2.707 173.555 176.117 0.242 0.000 1.008 152 I CA -2.630 58.846 61.300 0.292 0.000 1.104 152 I CB 2.375 40.537 38.000 0.271 0.000 1.264 152 I HN 0.280 nan 8.210 nan 0.000 0.438 153 P HA 0.169 nan 4.420 nan 0.000 0.271 153 P C -0.467 176.907 177.300 0.124 0.000 1.220 153 P CA 0.049 63.296 63.100 0.246 0.000 0.768 153 P CB 1.520 33.401 31.700 0.301 0.000 0.848 154 V N 0.288 120.253 119.914 0.085 0.000 3.181 154 V HA 0.791 4.917 4.120 0.009 0.000 0.308 154 V C -0.454 175.651 176.094 0.019 0.000 1.214 154 V CA -1.007 61.304 62.300 0.019 0.000 1.053 154 V CB 1.726 33.533 31.823 -0.025 0.000 1.069 154 V HN 0.562 nan 8.190 nan 0.000 0.441 155 T N 0.954 115.497 114.554 -0.019 0.000 2.772 155 T HA 0.752 5.107 4.350 0.009 0.000 0.288 155 T C -0.218 174.464 174.700 -0.030 0.000 0.994 155 T CA -0.476 61.623 62.100 -0.003 0.000 0.951 155 T CB 0.832 69.707 68.868 0.011 0.000 0.933 155 T HN 0.717 nan 8.240 nan 0.000 0.447 156 L N 2.047 123.259 121.223 -0.017 0.000 2.567 156 L HA 0.769 5.115 4.340 0.009 0.000 0.238 156 L C 1.017 177.863 176.870 -0.039 0.000 1.168 156 L CA -0.959 53.863 54.840 -0.031 0.000 0.817 156 L CB 0.760 42.796 42.059 -0.038 0.000 1.409 156 L HN 0.958 nan 8.230 nan 0.000 0.502 157 G N 0.017 108.795 108.800 -0.038 0.000 3.446 157 G HA2 0.456 4.421 3.960 0.009 0.000 0.314 157 G HA3 0.456 4.421 3.960 0.009 0.000 0.314 157 G C -1.168 173.713 174.900 -0.031 0.000 1.539 157 G CA -0.210 44.872 45.100 -0.029 0.000 0.848 157 G HN 0.207 nan 8.290 nan 0.000 0.488 158 V N 1.820 121.687 119.914 -0.078 0.000 2.372 158 V HA 0.329 4.455 4.120 0.009 0.000 0.261 158 V C 1.177 177.290 176.094 0.032 0.000 1.055 158 V CA -0.660 61.616 62.300 -0.041 0.000 0.930 158 V CB 0.182 31.926 31.823 -0.132 0.000 1.031 158 V HN 0.864 nan 8.190 nan 0.000 0.479 159 R N 4.182 124.705 120.500 0.038 0.000 2.884 159 R HA -0.250 4.096 4.340 0.009 0.000 0.251 159 R C 1.454 177.774 176.300 0.033 0.000 0.870 159 R CA 0.660 56.784 56.100 0.039 0.000 0.647 159 R CB -1.284 29.046 30.300 0.050 0.000 1.415 159 R HN 1.426 nan 8.270 nan 0.000 0.513 160 G N 0.199 109.009 108.800 0.017 0.000 2.377 160 G HA2 -0.416 3.550 3.960 0.009 0.000 0.250 160 G HA3 -0.416 3.550 3.960 0.009 0.000 0.250 160 G C 0.206 175.116 174.900 0.016 0.000 1.039 160 G CA 0.824 45.930 45.100 0.011 0.000 0.625 160 G HN 0.471 nan 8.290 nan 0.000 0.526 161 K N 1.042 121.459 120.400 0.029 0.000 2.205 161 K HA 0.443 4.769 4.320 0.009 0.000 0.279 161 K C -0.015 176.582 176.600 -0.005 0.000 1.027 161 K CA -0.408 55.899 56.287 0.032 0.000 0.932 161 K CB 0.692 33.244 32.500 0.087 0.000 1.032 161 K HN 0.283 nan 8.250 nan 0.000 0.466 162 Q N 3.028 122.831 119.800 0.005 0.000 2.361 162 Q HA 0.196 4.541 4.340 0.009 0.000 0.250 162 Q C -1.273 174.722 176.000 -0.008 0.000 1.023 162 Q CA -0.469 55.332 55.803 -0.003 0.000 0.915 162 Q CB 0.967 29.716 28.738 0.019 0.000 1.238 162 Q HN 0.286 nan 8.270 nan 0.000 0.451 163 V N 7.855 127.733 119.914 -0.061 0.000 2.311 163 V HA 0.367 4.493 4.120 0.009 0.000 0.275 163 V C -2.134 173.980 176.094 0.033 0.000 1.022 163 V CA -1.818 60.442 62.300 -0.066 0.000 0.830 163 V CB 0.907 32.526 31.823 -0.340 0.000 1.012 163 V HN 0.767 nan 8.190 nan 0.000 0.452 164 P HA 0.357 nan 4.420 nan 0.000 0.276 164 P C -0.209 177.189 177.300 0.164 0.000 1.235 164 P CA 0.305 63.477 63.100 0.119 0.000 0.772 164 P CB 1.566 33.340 31.700 0.124 0.000 0.871 165 S N 2.579 118.351 115.700 0.121 0.000 3.497 165 S HA 0.685 5.161 4.470 0.009 0.000 0.319 165 S C -0.775 173.882 174.600 0.094 0.000 1.195 165 S CA -0.576 57.701 58.200 0.129 0.000 1.118 165 S CB 1.083 64.385 63.200 0.170 0.000 1.495 165 S HN 0.434 nan 8.310 nan 0.000 0.655 166 V N 0.356 120.322 119.914 0.086 0.000 3.098 166 V HA 0.545 4.670 4.120 0.009 0.000 0.294 166 V C -2.151 173.995 176.094 0.087 0.000 1.351 166 V CA -0.468 61.873 62.300 0.068 0.000 0.999 166 V CB 2.126 33.912 31.823 -0.061 0.000 1.104 166 V HN 0.927 nan 8.190 nan 0.000 0.438 167 E N 4.486 124.748 120.200 0.104 0.000 2.113 167 E HA 0.479 4.835 4.350 0.009 0.000 0.273 167 E C -1.176 175.486 176.600 0.104 0.000 0.924 167 E CA -0.541 55.935 56.400 0.127 0.000 0.764 167 E CB 1.895 31.677 29.700 0.137 0.000 1.104 167 E HN 0.481 nan 8.360 nan 0.000 0.406 168 I N 3.868 124.498 120.570 0.099 0.000 2.325 168 I HA 0.152 4.328 4.170 0.009 0.000 0.291 168 I C 0.284 176.450 176.117 0.081 0.000 1.019 168 I CA 0.120 61.451 61.300 0.053 0.000 1.302 168 I CB 0.334 38.316 38.000 -0.029 0.000 1.401 168 I HN 0.430 nan 8.210 nan 0.000 0.485 169 N N 3.936 122.663 118.700 0.046 0.000 2.831 169 N HA 0.409 5.155 4.740 0.009 0.000 0.276 169 N C -0.342 175.200 175.510 0.054 0.000 1.416 169 N CA -0.513 52.484 53.050 -0.087 0.000 0.799 169 N CB 1.535 39.770 38.487 -0.420 0.000 1.554 169 N HN 0.332 nan 8.380 nan 0.000 0.541 170 F N -0.919 119.197 119.950 0.277 0.000 3.084 170 F HA -0.216 4.316 4.527 0.009 0.000 0.286 170 F C 0.751 176.738 175.800 0.312 0.000 0.855 170 F CA 0.069 58.246 58.000 0.295 0.000 1.091 170 F CB -1.568 37.591 39.000 0.265 0.000 1.177 170 F HN 0.322 nan 8.300 nan 0.000 0.542 171 L N 0.712 122.140 121.223 0.341 0.000 2.525 171 L HA 0.269 4.615 4.340 0.009 0.000 0.278 171 L C 0.478 177.558 176.870 0.349 0.000 1.218 171 L CA 0.738 55.725 54.840 0.245 0.000 0.878 171 L CB 1.034 43.188 42.059 0.158 0.000 1.127 171 L HN 0.617 nan 8.230 nan 0.000 0.492 172 C N 4.512 123.977 119.300 0.275 0.000 3.259 172 C HA 0.520 4.986 4.460 0.009 0.000 0.431 172 C C -1.257 173.847 174.990 0.190 0.000 0.967 172 C CA -0.671 58.519 59.018 0.287 0.000 1.175 172 C CB 0.629 28.639 27.740 0.450 0.000 1.566 172 C HN 0.582 nan 8.230 nan 0.000 0.615 173 V N 4.702 124.699 119.914 0.138 0.000 2.656 173 V HA 0.443 4.568 4.120 0.009 0.000 0.307 173 V C 0.050 176.217 176.094 0.121 0.000 1.051 173 V CA -0.366 61.995 62.300 0.102 0.000 0.893 173 V CB 1.795 33.641 31.823 0.038 0.000 0.999 173 V HN 1.038 nan 8.190 nan 0.000 0.426 174 H N 3.436 122.533 119.070 0.045 0.000 3.157 174 H HA 0.014 4.575 4.556 0.009 0.000 0.299 174 H C 1.296 176.647 175.328 0.039 0.000 0.961 174 H CA 0.890 56.968 56.048 0.050 0.000 1.428 174 H CB 0.547 30.337 29.762 0.046 0.000 1.459 174 H HN 0.621 nan 8.280 nan 0.000 0.566 175 K N 2.963 123.193 120.400 -0.284 0.000 2.097 175 K HA -0.336 3.989 4.320 0.009 0.000 0.214 175 K C 1.871 178.451 176.600 -0.034 0.000 1.052 175 K CA 2.148 58.340 56.287 -0.159 0.000 0.932 175 K CB -0.044 32.329 32.500 -0.211 0.000 0.716 175 K HN 0.615 nan 8.250 nan 0.000 0.455 176 Q N 0.609 120.441 119.800 0.053 0.000 2.437 176 Q HA -0.043 4.302 4.340 0.009 0.000 0.210 176 Q C 0.553 176.663 176.000 0.182 0.000 0.972 176 Q CA 0.905 56.831 55.803 0.205 0.000 0.903 176 Q CB 0.171 29.131 28.738 0.371 0.000 0.967 176 Q HN 0.445 nan 8.270 nan 0.000 0.486 177 L N -2.134 119.201 121.223 0.186 0.000 2.625 177 L HA 0.585 4.930 4.340 0.009 0.000 0.255 177 L C -0.824 176.077 176.870 0.051 0.000 1.493 177 L CA -0.705 54.197 54.840 0.104 0.000 0.796 177 L CB 0.745 42.869 42.059 0.108 0.000 1.064 177 L HN -0.198 nan 8.230 nan 0.000 0.516 178 R N -0.327 120.196 120.500 0.038 0.000 2.607 178 R HA 0.629 4.975 4.340 0.009 0.000 0.261 178 R C 0.813 177.118 176.300 0.008 0.000 1.051 178 R CA -0.100 56.009 56.100 0.015 0.000 1.110 178 R CB 1.454 31.762 30.300 0.013 0.000 1.158 178 R HN 0.508 nan 8.270 nan 0.000 0.543 179 S N -0.358 115.342 115.700 -0.000 0.000 3.127 179 S HA -0.159 4.316 4.470 0.009 0.000 0.281 179 S C 0.626 175.221 174.600 -0.009 0.000 1.293 179 S CA 1.492 59.691 58.200 -0.002 0.000 1.156 179 S CB -0.842 62.361 63.200 0.005 0.000 1.389 179 S HN 0.561 nan 8.310 nan 0.000 0.672 180 K N 1.289 121.677 120.400 -0.019 0.000 2.504 180 K HA 0.273 4.599 4.320 0.009 0.000 0.199 180 K C 0.807 177.371 176.600 -0.060 0.000 1.028 180 K CA -0.191 56.078 56.287 -0.030 0.000 1.164 180 K CB -0.067 32.414 32.500 -0.032 0.000 0.877 180 K HN 0.225 nan 8.250 nan 0.000 0.508 181 R N -0.116 120.348 120.500 -0.061 0.000 3.484 181 R HA -0.221 4.125 4.340 0.009 0.000 0.260 181 R C 0.569 176.787 176.300 -0.137 0.000 1.053 181 R CA 0.439 56.486 56.100 -0.088 0.000 0.703 181 R CB -1.811 28.454 30.300 -0.059 0.000 1.089 181 R HN 0.274 nan 8.270 nan 0.000 0.459 182 L N -0.974 120.158 121.223 -0.151 0.000 2.354 182 L HA 0.055 4.400 4.340 0.009 0.000 0.212 182 L C 1.975 178.723 176.870 -0.204 0.000 1.091 182 L CA 1.535 56.261 54.840 -0.190 0.000 0.828 182 L CB 0.048 41.969 42.059 -0.230 0.000 0.973 182 L HN 0.099 nan 8.230 nan 0.000 0.461 183 T N 0.813 115.244 114.554 -0.205 0.000 2.720 183 T HA -0.110 4.245 4.350 0.009 0.000 0.268 183 T C -0.648 173.774 174.700 -0.464 0.000 1.037 183 T CA 1.825 63.783 62.100 -0.236 0.000 1.144 183 T CB -0.858 67.917 68.868 -0.155 0.000 0.864 183 T HN 0.256 nan 8.240 nan 0.000 0.444 184 P HA -0.102 nan 4.420 nan 0.000 0.214 184 P C 1.683 178.605 177.300 -0.630 0.000 1.169 184 P CA 0.929 63.218 63.100 -1.353 0.000 0.908 184 P CB -0.312 30.831 31.700 -0.928 0.000 0.791 185 V N -1.024 118.720 119.914 -0.282 0.000 2.469 185 V HA -0.221 3.904 4.120 0.009 0.000 0.251 185 V C 2.486 178.624 176.094 0.073 0.000 1.064 185 V CA 1.552 63.833 62.300 -0.032 0.000 1.066 185 V CB -1.309 30.541 31.823 0.045 0.000 0.667 185 V HN 0.089 nan 8.190 nan 0.000 0.461 186 L N -0.786 120.431 121.223 -0.010 0.000 2.056 186 L HA -0.140 4.206 4.340 0.009 0.000 0.207 186 L C 2.331 179.129 176.870 -0.120 0.000 1.078 186 L CA 1.647 56.504 54.840 0.029 0.000 0.749 186 L CB -0.347 41.696 42.059 -0.027 0.000 0.901 186 L HN 0.275 nan 8.230 nan 0.000 0.433 187 I N -0.701 119.744 120.570 -0.209 0.000 2.333 187 I HA -0.237 3.939 4.170 0.009 0.000 0.246 187 I C 2.468 178.466 176.117 -0.199 0.000 1.106 187 I CA 1.058 62.220 61.300 -0.230 0.000 1.411 187 I CB -0.228 37.637 38.000 -0.225 0.000 1.082 187 I HN 0.142 nan 8.210 nan 0.000 0.420 188 K N 0.385 120.722 120.400 -0.105 0.000 2.147 188 K HA -0.237 4.089 4.320 0.009 0.000 0.205 188 K C 2.033 178.534 176.600 -0.165 0.000 1.049 188 K CA 1.394 57.647 56.287 -0.057 0.000 0.936 188 K CB -0.014 32.509 32.500 0.038 0.000 0.722 188 K HN 0.136 nan 8.250 nan 0.000 0.446 189 E N 1.240 121.291 120.200 -0.249 0.000 2.051 189 E HA -0.116 4.240 4.350 0.009 0.000 0.189 189 E C 1.722 178.056 176.600 -0.444 0.000 0.979 189 E CA 0.673 56.803 56.400 -0.450 0.000 0.803 189 E CB -0.148 28.995 29.700 -0.928 0.000 0.761 189 E HN 0.025 nan 8.360 nan 0.000 0.451 190 I N 1.053 121.376 120.570 -0.412 0.000 2.361 190 I HA -0.201 3.975 4.170 0.009 0.000 0.251 190 I C 1.702 177.527 176.117 -0.486 0.000 1.133 190 I CA 1.380 62.408 61.300 -0.453 0.000 1.413 190 I CB -1.112 36.647 38.000 -0.402 0.000 1.073 190 I HN 0.149 nan 8.210 nan 0.000 0.424 191 T N 0.738 115.049 114.554 -0.406 0.000 2.652 191 T HA -0.249 4.106 4.350 0.009 0.000 0.267 191 T C 2.083 176.608 174.700 -0.291 0.000 1.039 191 T CA 1.767 63.654 62.100 -0.355 0.000 1.153 191 T CB -0.257 68.467 68.868 -0.241 0.000 0.863 191 T HN 0.339 nan 8.240 nan 0.000 0.428 192 R N 0.734 121.083 120.500 -0.251 0.000 2.081 192 R HA -0.016 4.329 4.340 0.009 0.000 0.235 192 R C 2.625 178.778 176.300 -0.245 0.000 1.131 192 R CA 1.141 57.118 56.100 -0.205 0.000 0.960 192 R CB -0.075 30.117 30.300 -0.180 0.000 0.856 192 R HN 0.298 nan 8.270 nan 0.000 0.436 193 R N -0.156 120.153 120.500 -0.319 0.000 2.120 193 R HA -0.082 4.264 4.340 0.009 0.000 0.234 193 R C 2.188 178.306 176.300 -0.302 0.000 1.123 193 R CA 1.292 57.234 56.100 -0.263 0.000 0.975 193 R CB -0.126 29.995 30.300 -0.298 0.000 0.866 193 R HN 0.165 nan 8.270 nan 0.000 0.446 194 V N 1.103 120.634 119.914 -0.637 0.000 2.379 194 V HA -0.150 3.976 4.120 0.009 0.000 0.243 194 V C 1.821 177.628 176.094 -0.478 0.000 1.035 194 V CA 1.345 63.184 62.300 -0.768 0.000 1.035 194 V CB -0.542 30.683 31.823 -0.997 0.000 0.673 194 V HN 0.380 nan 8.190 nan 0.000 0.457 195 N N -0.026 118.396 118.700 -0.463 0.000 2.184 195 N HA -0.249 4.496 4.740 0.009 0.000 0.190 195 N C 1.771 177.011 175.510 -0.450 0.000 1.011 195 N CA 1.156 53.886 53.050 -0.533 0.000 0.867 195 N CB -0.087 38.291 38.487 -0.180 0.000 0.993 195 N HN 0.329 nan 8.380 nan 0.000 0.433 196 K N 0.424 120.686 120.400 -0.230 0.000 2.487 196 K HA 0.064 4.390 4.320 0.009 0.000 0.192 196 K C 0.392 176.921 176.600 -0.119 0.000 1.027 196 K CA 0.245 56.461 56.287 -0.118 0.000 1.054 196 K CB 0.184 32.651 32.500 -0.055 0.000 0.824 196 K HN 0.259 nan 8.250 nan 0.000 0.510 197 C N 0.869 120.070 119.300 -0.166 0.000 2.778 197 C HA 0.171 4.636 4.460 0.009 0.000 0.294 197 C C 0.096 174.961 174.990 -0.209 0.000 1.331 197 C CA -0.483 58.484 59.018 -0.085 0.000 1.741 197 C CB -0.731 27.108 27.740 0.165 0.000 2.106 197 C HN 0.513 nan 8.230 nan 0.000 0.603 198 D N 0.304 120.403 120.400 -0.502 0.000 3.091 198 D HA -0.121 4.525 4.640 0.009 0.000 0.216 198 D C -0.467 175.389 176.300 -0.739 0.000 1.129 198 D CA 0.770 54.400 54.000 -0.616 0.000 0.913 198 D CB -0.855 39.897 40.800 -0.081 0.000 1.101 198 D HN 0.317 nan 8.370 nan 0.000 0.426 199 I N -0.317 119.686 120.570 -0.946 0.000 2.465 199 I HA 0.256 4.432 4.170 0.009 0.000 0.291 199 I C 0.590 176.279 176.117 -0.714 0.000 1.014 199 I CA -0.465 60.527 61.300 -0.514 0.000 1.093 199 I CB 1.413 39.293 38.000 -0.200 0.000 1.267 199 I HN 0.079 nan 8.210 nan 0.000 0.431 200 W N 4.470 125.632 121.300 -0.231 0.000 2.284 200 W HA 0.229 4.895 4.660 0.010 0.000 0.334 200 W C 0.138 176.377 176.519 -0.468 0.000 0.917 200 W CA -0.017 57.119 57.345 -0.349 0.000 1.621 200 W CB 0.764 29.986 29.460 -0.395 0.000 1.129 200 W HN 0.506 nan 8.180 nan 0.000 0.528 201 H N -0.043 119.203 119.070 0.294 0.000 2.894 201 H HA 0.746 5.307 4.556 0.009 0.000 0.368 201 H C -0.610 174.856 175.328 0.230 0.000 1.181 201 H CA -0.677 55.552 56.048 0.303 0.000 1.146 201 H CB 2.070 31.964 29.762 0.220 0.000 1.839 201 H HN -0.213 nan 8.280 nan 0.000 0.557 202 A N 1.304 124.388 122.820 0.441 0.000 2.589 202 A HA 0.447 4.773 4.320 0.009 0.000 0.296 202 A C -1.763 176.069 177.584 0.413 0.000 1.062 202 A CA -0.571 51.658 52.037 0.321 0.000 0.686 202 A CB 1.854 20.964 19.000 0.183 0.000 1.282 202 A HN 0.426 nan 8.150 nan 0.000 0.404 203 L N 2.400 123.816 121.223 0.322 0.000 2.307 203 L HA 0.880 5.226 4.340 0.009 0.000 0.282 203 L C -1.089 176.033 176.870 0.420 0.000 1.051 203 L CA -0.126 54.913 54.840 0.332 0.000 0.804 203 L CB 1.133 43.324 42.059 0.219 0.000 1.197 203 L HN 0.884 nan 8.230 nan 0.000 0.431 204 Y N 0.981 121.418 120.300 0.228 0.000 2.519 204 Y HA 0.750 5.305 4.550 0.009 0.000 0.336 204 Y C -1.041 175.014 175.900 0.258 0.000 1.089 204 Y CA -1.098 57.125 58.100 0.204 0.000 1.025 204 Y CB 0.851 39.426 38.460 0.192 0.000 1.318 204 Y HN 0.637 nan 8.280 nan 0.000 0.452 205 T N 0.549 115.205 114.554 0.170 0.000 2.861 205 T HA 0.984 5.339 4.350 0.009 0.000 0.287 205 T C -0.680 174.106 174.700 0.145 0.000 1.003 205 T CA -0.268 61.846 62.100 0.024 0.000 0.977 205 T CB 1.650 70.400 68.868 -0.196 0.000 0.996 205 T HN 1.524 nan 8.240 nan 0.000 0.448 206 A N 1.289 124.228 122.820 0.199 0.000 2.515 206 A HA 0.893 5.219 4.320 0.009 0.000 0.296 206 A C 1.033 178.731 177.584 0.190 0.000 1.094 206 A CA -0.489 51.688 52.037 0.234 0.000 0.718 206 A CB 1.248 20.425 19.000 0.295 0.000 1.307 206 A HN 1.142 nan 8.150 nan 0.000 0.408 207 G N 0.326 109.242 108.800 0.193 0.000 2.453 207 G HA2 0.236 4.202 3.960 0.009 0.000 0.215 207 G HA3 0.236 4.202 3.960 0.009 0.000 0.215 207 G C 0.873 175.897 174.900 0.206 0.000 1.147 207 G CA 1.019 46.246 45.100 0.211 0.000 0.802 207 G HN 0.972 nan 8.290 nan 0.000 0.535 208 I N 0.244 120.929 120.570 0.192 0.000 2.945 208 I HA 0.416 4.591 4.170 0.009 0.000 0.292 208 I C -0.395 175.857 176.117 0.224 0.000 1.093 208 I CA -0.485 60.922 61.300 0.177 0.000 1.336 208 I CB 1.297 39.383 38.000 0.143 0.000 1.435 208 I HN -0.196 nan 8.210 nan 0.000 0.593 209 V N 6.195 126.231 119.914 0.204 0.000 2.408 209 V HA 0.301 4.426 4.120 0.009 0.000 0.267 209 V C 0.545 176.805 176.094 0.277 0.000 1.047 209 V CA -0.203 62.256 62.300 0.266 0.000 0.937 209 V CB 0.608 32.543 31.823 0.187 0.000 0.999 209 V HN 0.550 nan 8.190 nan 0.000 0.472 210 L N 6.750 128.126 121.223 0.254 0.000 2.303 210 L HA 0.530 4.876 4.340 0.009 0.000 0.266 210 L C -2.284 174.537 176.870 -0.082 0.000 1.011 210 L CA -2.135 52.637 54.840 -0.113 0.000 0.818 210 L CB 2.342 43.918 42.059 -0.804 0.000 1.326 210 L HN 0.356 nan 8.230 nan 0.000 0.435 211 P HA 0.140 nan 4.420 nan 0.000 0.244 211 P C -0.768 176.148 177.300 -0.639 0.000 1.723 211 P CA 0.344 62.940 63.100 -0.841 0.000 1.110 211 P CB 0.149 31.518 31.700 -0.551 0.000 1.972 212 A N 2.745 125.313 122.820 -0.420 0.000 1.858 212 A HA 0.068 4.394 4.320 0.009 0.000 0.234 212 A C -2.768 174.848 177.584 0.053 0.000 2.857 212 A CA -0.908 50.977 52.037 -0.253 0.000 2.161 212 A CB -1.354 17.507 19.000 -0.233 0.000 0.238 212 A HN 0.170 nan 8.150 nan 0.000 0.968 213 P HA 0.244 nan 4.420 nan 0.000 0.265 213 P C 1.074 178.307 177.300 -0.112 0.000 1.193 213 P CA 0.316 63.248 63.100 -0.280 0.000 0.765 213 P CB 1.089 32.636 31.700 -0.254 0.000 0.823 214 V N 1.186 121.036 119.914 -0.107 0.000 2.599 214 V HA 0.024 4.149 4.120 0.009 0.000 0.245 214 V C 1.362 177.430 176.094 -0.042 0.000 1.046 214 V CA 1.437 63.714 62.300 -0.038 0.000 1.065 214 V CB -0.194 31.626 31.823 -0.004 0.000 0.703 214 V HN 0.696 nan 8.190 nan 0.000 0.464 215 S N -1.611 114.066 115.700 -0.037 0.000 2.638 215 S HA 0.646 5.121 4.470 0.009 0.000 0.274 215 S C -0.989 173.687 174.600 0.127 0.000 1.157 215 S CA -0.329 57.869 58.200 -0.004 0.000 0.826 215 S CB 2.379 65.504 63.200 -0.124 0.000 1.139 215 S HN 0.290 nan 8.310 nan 0.000 0.474 216 T N 1.617 116.253 114.554 0.137 0.000 2.921 216 T HA 0.612 4.967 4.350 0.009 0.000 0.297 216 T C -0.925 173.916 174.700 0.235 0.000 1.013 216 T CA -0.410 61.808 62.100 0.197 0.000 0.990 216 T CB 0.787 69.711 68.868 0.094 0.000 1.023 216 T HN 0.706 nan 8.240 nan 0.000 0.447 217 C N 1.685 121.176 119.300 0.319 0.000 2.668 217 C HA 0.817 5.283 4.460 0.009 0.000 0.355 217 C C 0.141 175.182 174.990 0.085 0.000 1.277 217 C CA -0.991 58.137 59.018 0.183 0.000 1.787 217 C CB 1.686 29.549 27.740 0.204 0.000 2.233 217 C HN 0.947 nan 8.230 nan 0.000 0.495 218 R N -0.011 120.459 120.500 -0.051 0.000 2.534 218 R HA 0.474 4.820 4.340 0.009 0.000 0.301 218 R C -1.747 174.403 176.300 -0.249 0.000 0.961 218 R CA -0.337 55.644 56.100 -0.198 0.000 0.871 218 R CB 0.791 30.973 30.300 -0.196 0.000 1.170 218 R HN 0.782 nan 8.270 nan 0.000 0.446 219 Y N 1.995 122.180 120.300 -0.191 0.000 2.425 219 Y HA 0.109 4.665 4.550 0.010 0.000 0.331 219 Y C 0.878 176.554 175.900 -0.374 0.000 1.157 219 Y CA 0.865 58.849 58.100 -0.192 0.000 1.372 219 Y CB 1.391 39.793 38.460 -0.097 0.000 1.253 219 Y HN 0.590 nan 8.280 nan 0.000 0.536 220 T N 0.568 114.984 114.554 -0.230 0.000 2.906 220 T HA 0.515 4.871 4.350 0.009 0.000 0.295 220 T C -1.279 173.207 174.700 -0.358 0.000 1.061 220 T CA -1.079 60.824 62.100 -0.329 0.000 1.000 220 T CB 1.541 70.379 68.868 -0.051 0.000 1.103 220 T HN 0.556 nan 8.240 nan 0.000 0.486 221 H N 1.388 120.553 119.070 0.159 0.000 2.600 221 H HA 0.563 5.125 4.556 0.010 0.000 0.357 221 H C -0.575 174.733 175.328 -0.032 0.000 1.106 221 H CA -0.881 55.202 56.048 0.058 0.000 1.193 221 H CB 1.813 31.571 29.762 -0.008 0.000 1.594 221 H HN 0.393 nan 8.280 nan 0.000 0.526 222 R N 3.309 123.754 120.500 -0.092 0.000 2.320 222 R HA 0.321 4.667 4.340 0.009 0.000 0.319 222 R C -2.911 173.272 176.300 -0.194 0.000 0.969 222 R CA -2.210 53.663 56.100 -0.379 0.000 0.857 222 R CB 0.943 30.621 30.300 -1.036 0.000 1.160 222 R HN 0.405 nan 8.270 nan 0.000 0.491 223 P HA 0.030 nan 4.420 nan 0.000 0.265 223 P C 0.220 177.451 177.300 -0.115 0.000 1.187 223 P CA 0.230 63.307 63.100 -0.038 0.000 0.766 223 P CB 0.685 32.472 31.700 0.146 0.000 0.820 224 L N 1.101 122.248 121.223 -0.127 0.000 2.902 224 L HA 0.296 4.642 4.340 0.009 0.000 0.254 224 L C 0.757 177.554 176.870 -0.121 0.000 1.115 224 L CA 0.415 55.156 54.840 -0.165 0.000 0.947 224 L CB 0.215 42.143 42.059 -0.219 0.000 1.369 224 L HN 0.324 nan 8.230 nan 0.000 0.538 225 N N -0.661 117.980 118.700 -0.098 0.000 2.697 225 N HA 0.019 4.765 4.740 0.009 0.000 0.253 225 N C 0.130 175.612 175.510 -0.046 0.000 1.604 225 N CA -0.441 52.560 53.050 -0.082 0.000 0.772 225 N CB 0.301 38.696 38.487 -0.154 0.000 1.267 225 N HN 0.196 nan 8.380 nan 0.000 0.510 226 W N 2.351 123.578 121.300 -0.121 0.000 2.338 226 W HA -0.188 4.476 4.660 0.008 0.000 0.304 226 W C 2.089 178.576 176.519 -0.053 0.000 1.212 226 W CA 1.890 59.181 57.345 -0.090 0.000 1.264 226 W CB 0.260 29.666 29.460 -0.090 0.000 1.142 226 W HN 0.327 nan 8.180 nan 0.000 0.512 227 K N 1.173 121.709 120.400 0.225 0.000 2.052 227 K HA -0.302 4.023 4.320 0.009 0.000 0.215 227 K C 2.018 178.578 176.600 -0.067 0.000 1.053 227 K CA 2.541 58.903 56.287 0.125 0.000 0.934 227 K CB -0.747 31.831 32.500 0.132 0.000 0.717 227 K HN 0.197 nan 8.250 nan 0.000 0.450 228 K N -0.078 120.215 120.400 -0.179 0.000 2.001 228 K HA -0.089 4.237 4.320 0.009 0.000 0.208 228 K C 2.196 178.518 176.600 -0.463 0.000 1.048 228 K CA 1.567 57.592 56.287 -0.438 0.000 0.932 228 K CB -0.312 31.817 32.500 -0.618 0.000 0.715 228 K HN 0.170 nan 8.250 nan 0.000 0.437 229 L N 0.329 121.283 121.223 -0.448 0.000 2.051 229 L HA -0.266 4.080 4.340 0.009 0.000 0.214 229 L C 2.448 179.064 176.870 -0.423 0.000 1.076 229 L CA 1.785 56.357 54.840 -0.447 0.000 0.758 229 L CB -0.508 41.291 42.059 -0.433 0.000 0.890 229 L HN 0.338 nan 8.230 nan 0.000 0.433 230 Y N 0.544 120.387 120.300 -0.762 0.000 2.114 230 Y HA -0.253 4.300 4.550 0.005 0.000 0.284 230 Y C 2.453 178.168 175.900 -0.307 0.000 1.143 230 Y CA 1.487 59.185 58.100 -0.670 0.000 1.135 230 Y CB 0.127 38.008 38.460 -0.964 0.000 0.980 230 Y HN 0.113 nan 8.280 nan 0.000 0.499 231 E N -0.266 119.844 120.200 -0.150 0.000 2.515 231 E HA -0.068 4.287 4.350 0.009 0.000 0.201 231 E C 1.100 177.680 176.600 -0.034 0.000 1.071 231 E CA 0.585 56.963 56.400 -0.036 0.000 0.880 231 E CB 0.233 30.069 29.700 0.227 0.000 0.828 231 E HN 0.382 nan 8.360 nan 0.000 0.540 232 V N 0.183 120.019 119.914 -0.130 0.000 3.398 232 V HA -0.029 4.096 4.120 0.009 0.000 0.298 232 V C -0.205 175.907 176.094 0.029 0.000 1.496 232 V CA -0.054 62.216 62.300 -0.051 0.000 1.044 232 V CB 0.148 31.865 31.823 -0.176 0.000 0.880 232 V HN 0.096 nan 8.190 nan 0.000 0.443 233 D N -0.246 120.086 120.400 -0.114 0.000 2.800 233 D HA -0.227 4.419 4.640 0.009 0.000 0.232 233 D C 0.532 176.779 176.300 -0.089 0.000 1.137 233 D CA 0.775 54.682 54.000 -0.155 0.000 0.718 233 D CB -1.438 39.273 40.800 -0.149 0.000 1.084 233 D HN 0.453 nan 8.370 nan 0.000 0.432 234 F N 0.032 119.801 119.950 -0.302 0.000 2.656 234 F HA 0.113 4.652 4.527 0.019 0.000 0.291 234 F C 1.784 177.423 175.800 -0.269 0.000 1.122 234 F CA 0.784 58.598 58.000 -0.310 0.000 1.427 234 F CB 0.788 39.576 39.000 -0.354 0.000 1.125 234 F HN -0.033 nan 8.300 nan 0.000 0.583 235 T N -1.057 113.435 114.554 -0.104 0.000 2.906 235 T HA 0.707 5.063 4.350 0.009 0.000 0.295 235 T C -0.111 174.585 174.700 -0.006 0.000 1.075 235 T CA -0.406 61.655 62.100 -0.065 0.000 1.005 235 T CB 1.383 70.209 68.868 -0.070 0.000 1.136 235 T HN 0.142 nan 8.240 nan 0.000 0.498 236 G N 1.185 110.077 108.800 0.154 0.000 2.932 236 G HA2 0.671 4.636 3.960 0.009 0.000 0.283 236 G HA3 0.671 4.636 3.960 0.009 0.000 0.283 236 G C -1.405 173.809 174.900 0.523 0.000 1.336 236 G CA -0.854 44.428 45.100 0.303 0.000 1.056 236 G HN 0.839 nan 8.290 nan 0.000 0.522 237 L N 1.207 122.741 121.223 0.520 0.000 2.280 237 L HA 0.503 4.848 4.340 0.009 0.000 0.287 237 L C -2.019 174.962 176.870 0.185 0.000 1.023 237 L CA -1.484 53.557 54.840 0.336 0.000 0.819 237 L CB 1.390 43.603 42.059 0.258 0.000 1.212 237 L HN 0.238 nan 8.230 nan 0.000 0.420 238 P HA 0.117 nan 4.420 nan 0.000 0.270 238 P C -1.286 176.106 177.300 0.153 0.000 1.223 238 P CA -0.310 62.827 63.100 0.061 0.000 0.785 238 P CB 0.375 32.010 31.700 -0.107 0.000 0.923 239 D N 0.823 121.307 120.400 0.140 0.000 2.520 239 D HA 0.289 4.935 4.640 0.009 0.000 0.243 239 D C 1.205 177.592 176.300 0.145 0.000 1.160 239 D CA 1.469 55.542 54.000 0.122 0.000 0.877 239 D CB -0.488 40.361 40.800 0.082 0.000 1.150 239 D HN 0.688 nan 8.370 nan 0.000 0.494 240 G N 2.650 111.497 108.800 0.078 0.000 2.353 240 G HA2 -0.216 3.749 3.960 0.009 0.000 0.294 240 G HA3 -0.216 3.749 3.960 0.009 0.000 0.294 240 G C -0.413 174.406 174.900 -0.136 0.000 1.077 240 G CA -0.196 44.893 45.100 -0.019 0.000 1.098 240 G HN 0.713 nan 8.290 nan 0.000 0.511 241 H N -0.387 118.660 119.070 -0.038 0.000 2.856 241 H HA 0.361 4.923 4.556 0.009 0.000 0.355 241 H C 0.295 175.571 175.328 -0.086 0.000 1.079 241 H CA -0.037 55.963 56.048 -0.080 0.000 1.240 241 H CB 1.875 31.573 29.762 -0.107 0.000 1.701 241 H HN 0.273 nan 8.280 nan 0.000 0.527 242 T N 1.366 115.910 114.554 -0.017 0.000 2.860 242 T HA -0.034 4.322 4.350 0.009 0.000 0.299 242 T C 1.528 176.175 174.700 -0.087 0.000 1.045 242 T CA -0.434 61.641 62.100 -0.041 0.000 1.071 242 T CB 1.468 70.302 68.868 -0.056 0.000 0.985 242 T HN 0.669 nan 8.240 nan 0.000 0.537 243 E N 0.650 120.807 120.200 -0.071 0.000 2.160 243 E HA -0.227 4.129 4.350 0.009 0.000 0.195 243 E C 1.965 178.502 176.600 -0.104 0.000 0.991 243 E CA 1.321 57.674 56.400 -0.077 0.000 0.810 243 E CB 0.096 29.789 29.700 -0.011 0.000 0.742 243 E HN 0.796 nan 8.360 nan 0.000 0.466 244 E N 0.112 120.260 120.200 -0.087 0.000 2.046 244 E HA -0.192 4.163 4.350 0.009 0.000 0.190 244 E C 1.468 177.981 176.600 -0.145 0.000 0.982 244 E CA 1.287 57.635 56.400 -0.087 0.000 0.800 244 E CB 0.068 29.736 29.700 -0.053 0.000 0.756 244 E HN 0.257 nan 8.360 nan 0.000 0.449 245 D N 0.463 120.774 120.400 -0.149 0.000 2.158 245 D HA -0.206 4.439 4.640 0.009 0.000 0.197 245 D C 1.948 178.098 176.300 -0.250 0.000 0.995 245 D CA 1.151 55.068 54.000 -0.140 0.000 0.846 245 D CB -0.148 40.620 40.800 -0.053 0.000 0.941 245 D HN 0.314 nan 8.370 nan 0.000 0.456 246 M N 0.217 119.527 119.600 -0.483 0.000 2.132 246 M HA -0.066 4.420 4.480 0.009 0.000 0.263 246 M C 2.283 178.173 176.300 -0.684 0.000 1.065 246 M CA 0.720 55.477 55.300 -0.906 0.000 1.122 246 M CB -0.639 30.729 32.600 -2.053 0.000 1.365 246 M HN 0.039 nan 8.290 nan 0.000 0.411 247 I N 0.749 121.076 120.570 -0.406 0.000 2.163 247 I HA -0.215 3.960 4.170 0.009 0.000 0.243 247 I C 2.621 178.658 176.117 -0.133 0.000 1.085 247 I CA 1.728 62.945 61.300 -0.137 0.000 1.347 247 I CB -1.796 36.185 38.000 -0.032 0.000 1.044 247 I HN 0.187 nan 8.210 nan 0.000 0.408 248 A N 0.466 123.201 122.820 -0.142 0.000 2.015 248 A HA -0.216 4.109 4.320 0.009 0.000 0.219 248 A C 2.270 179.784 177.584 -0.117 0.000 1.163 248 A CA 1.765 53.738 52.037 -0.107 0.000 0.646 248 A CB -0.501 18.444 19.000 -0.092 0.000 0.806 248 A HN 0.467 nan 8.150 nan 0.000 0.448 249 E N 0.931 121.027 120.200 -0.173 0.000 2.028 249 E HA -0.099 4.257 4.350 0.009 0.000 0.190 249 E C 1.497 178.015 176.600 -0.136 0.000 0.984 249 E CA 1.643 57.945 56.400 -0.163 0.000 0.800 249 E CB -0.228 29.333 29.700 -0.232 0.000 0.758 249 E HN 0.614 nan 8.360 nan 0.000 0.448 250 N N 0.373 118.977 118.700 -0.160 0.000 2.336 250 N HA 0.125 4.871 4.740 0.009 0.000 0.189 250 N C -0.399 175.062 175.510 -0.082 0.000 1.113 250 N CA 0.500 53.485 53.050 -0.108 0.000 0.858 250 N CB 0.375 38.810 38.487 -0.086 0.000 0.970 250 N HN 0.140 nan 8.380 nan 0.000 0.471 251 A N 1.300 124.076 122.820 -0.074 0.000 2.546 251 A HA 0.202 4.527 4.320 0.009 0.000 0.243 251 A C -0.003 177.543 177.584 -0.062 0.000 1.063 251 A CA 0.279 52.278 52.037 -0.063 0.000 0.757 251 A CB 0.129 19.097 19.000 -0.053 0.000 0.991 251 A HN 0.103 nan 8.150 nan 0.000 0.503 252 L N 3.033 124.199 121.223 -0.094 0.000 2.313 252 L HA 0.679 5.024 4.340 0.009 0.000 0.268 252 L C -1.748 175.061 176.870 -0.101 0.000 1.010 252 L CA -1.537 53.225 54.840 -0.130 0.000 0.814 252 L CB 1.081 42.991 42.059 -0.249 0.000 1.304 252 L HN 0.571 nan 8.230 nan 0.000 0.441 253 P HA 0.440 nan 4.420 nan 0.000 0.282 253 P C -0.436 176.802 177.300 -0.103 0.000 1.287 253 P CA -0.508 62.550 63.100 -0.070 0.000 0.792 253 P CB 0.708 32.393 31.700 -0.026 0.000 1.163 254 A N -0.321 122.455 122.820 -0.073 0.000 1.943 254 A HA 0.073 4.399 4.320 0.009 0.000 0.213 254 A C 0.543 178.083 177.584 -0.074 0.000 1.181 254 A CA 1.018 53.012 52.037 -0.072 0.000 0.653 254 A CB -0.341 18.631 19.000 -0.047 0.000 0.833 254 A HN 0.532 nan 8.150 nan 0.000 0.451 255 K N 1.050 121.414 120.400 -0.060 0.000 2.207 255 K HA 0.458 4.783 4.320 0.009 0.000 0.255 255 K C -0.602 175.961 176.600 -0.060 0.000 0.941 255 K CA -0.373 55.883 56.287 -0.051 0.000 0.825 255 K CB 1.526 34.011 32.500 -0.026 0.000 1.119 255 K HN 0.254 nan 8.250 nan 0.000 0.430 256 T N 0.127 114.641 114.554 -0.067 0.000 2.932 256 T HA 0.062 4.417 4.350 0.009 0.000 0.312 256 T C 0.783 175.474 174.700 -0.015 0.000 1.071 256 T CA -0.386 61.675 62.100 -0.064 0.000 1.128 256 T CB 0.845 69.670 68.868 -0.071 0.000 0.984 256 T HN 0.441 nan 8.240 nan 0.000 0.549 257 K N 0.934 121.341 120.400 0.012 0.000 2.168 257 K HA 0.136 4.462 4.320 0.009 0.000 0.201 257 K C 1.227 177.844 176.600 0.027 0.000 1.049 257 K CA 0.567 56.873 56.287 0.032 0.000 0.974 257 K CB -0.142 32.397 32.500 0.066 0.000 0.792 257 K HN 0.928 nan 8.250 nan 0.000 0.463 258 T N -0.028 114.546 114.554 0.034 0.000 2.884 258 T HA 0.557 4.912 4.350 0.009 0.000 0.298 258 T C 0.310 175.030 174.700 0.035 0.000 0.998 258 T CA -0.755 61.366 62.100 0.035 0.000 1.124 258 T CB 1.293 70.189 68.868 0.047 0.000 0.931 258 T HN 0.218 nan 8.240 nan 0.000 0.531 259 A N 2.456 125.293 122.820 0.029 0.000 2.616 259 A HA 0.435 4.761 4.320 0.009 0.000 0.234 259 A C 1.610 179.213 177.584 0.031 0.000 1.024 259 A CA 0.176 52.229 52.037 0.026 0.000 0.758 259 A CB -1.269 17.745 19.000 0.023 0.000 0.939 259 A HN 2.418 nan 8.150 nan 0.000 0.510 260 G N 1.331 110.148 108.800 0.029 0.000 2.369 260 G HA2 -0.171 3.794 3.960 0.009 0.000 0.286 260 G HA3 -0.171 3.794 3.960 0.009 0.000 0.286 260 G C -0.079 174.844 174.900 0.038 0.000 0.938 260 G CA 0.619 45.738 45.100 0.031 0.000 1.271 260 G HN 1.131 nan 8.290 nan 0.000 0.488 261 L N 0.276 121.523 121.223 0.040 0.000 2.289 261 L HA 0.769 5.115 4.340 0.009 0.000 0.285 261 L C 0.582 177.491 176.870 0.066 0.000 1.049 261 L CA -0.994 53.873 54.840 0.045 0.000 0.804 261 L CB 1.081 43.163 42.059 0.038 0.000 1.195 261 L HN 0.530 nan 8.230 nan 0.000 0.428 262 R N 3.750 124.300 120.500 0.084 0.000 2.740 262 R HA 0.409 4.754 4.340 0.009 0.000 0.273 262 R C -1.067 175.305 176.300 0.120 0.000 0.998 262 R CA -0.868 55.292 56.100 0.100 0.000 0.900 262 R CB 1.732 32.063 30.300 0.052 0.000 1.223 262 R HN 0.510 nan 8.270 nan 0.000 0.466 263 K N 2.408 122.848 120.400 0.067 0.000 2.485 263 K HA 0.005 4.330 4.320 0.009 0.000 0.277 263 K C -0.004 176.531 176.600 -0.108 0.000 0.990 263 K CA -0.222 55.985 56.287 -0.133 0.000 0.994 263 K CB 0.302 32.718 32.500 -0.140 0.000 0.906 263 K HN 0.331 nan 8.250 nan 0.000 0.488 264 L N 2.748 123.871 121.223 -0.165 0.000 2.490 264 L HA 0.015 4.360 4.340 0.009 0.000 0.274 264 L C -0.361 176.478 176.870 -0.053 0.000 1.201 264 L CA 1.186 55.985 54.840 -0.068 0.000 0.869 264 L CB 0.173 42.203 42.059 -0.048 0.000 1.123 264 L HN 0.501 nan 8.230 nan 0.000 0.484 265 K N 3.629 124.023 120.400 -0.010 0.000 2.477 265 K HA 0.291 4.616 4.320 0.009 0.000 0.255 265 K C 0.470 177.083 176.600 0.020 0.000 0.952 265 K CA -0.964 55.320 56.287 -0.004 0.000 0.826 265 K CB 2.075 34.571 32.500 -0.006 0.000 1.331 265 K HN 0.464 nan 8.250 nan 0.000 0.437 266 K N 1.017 121.428 120.400 0.017 0.000 2.163 266 K HA -0.278 4.048 4.320 0.009 0.000 0.210 266 K C 1.042 177.659 176.600 0.028 0.000 1.048 266 K CA 2.000 58.303 56.287 0.027 0.000 0.928 266 K CB 0.103 32.613 32.500 0.016 0.000 0.716 266 K HN 0.425 nan 8.250 nan 0.000 0.459 267 E N 0.463 120.675 120.200 0.021 0.000 2.152 267 E HA -0.111 4.245 4.350 0.009 0.000 0.192 267 E C 1.471 178.087 176.600 0.027 0.000 0.983 267 E CA 0.892 57.304 56.400 0.019 0.000 0.818 267 E CB -0.036 29.673 29.700 0.016 0.000 0.758 267 E HN 0.257 nan 8.360 nan 0.000 0.467 268 D N 0.379 120.801 120.400 0.036 0.000 2.218 268 D HA -0.122 4.524 4.640 0.009 0.000 0.204 268 D C 1.874 178.206 176.300 0.054 0.000 0.976 268 D CA 0.556 54.583 54.000 0.045 0.000 0.853 268 D CB -0.081 40.748 40.800 0.049 0.000 0.939 268 D HN 0.204 nan 8.370 nan 0.000 0.481 269 I N 1.689 122.297 120.570 0.064 0.000 2.093 269 I HA -0.343 3.833 4.170 0.009 0.000 0.239 269 I C 2.033 178.150 176.117 0.000 0.000 1.026 269 I CA 1.536 62.874 61.300 0.064 0.000 1.295 269 I CB -0.202 37.829 38.000 0.051 0.000 1.007 269 I HN -0.101 nan 8.210 nan 0.000 0.401 270 D N -0.232 120.164 120.400 -0.006 0.000 2.182 270 D HA -0.243 4.403 4.640 0.009 0.000 0.201 270 D C 2.087 178.423 176.300 0.059 0.000 0.986 270 D CA 1.229 55.238 54.000 0.015 0.000 0.847 270 D CB -0.213 40.590 40.800 0.006 0.000 0.942 270 D HN 0.484 nan 8.370 nan 0.000 0.467 271 Q N 0.021 119.851 119.800 0.051 0.000 2.137 271 Q HA -0.071 4.274 4.340 0.009 0.000 0.198 271 Q C 2.105 178.148 176.000 0.072 0.000 0.960 271 Q CA 0.711 56.552 55.803 0.064 0.000 0.847 271 Q CB 0.342 29.114 28.738 0.058 0.000 0.915 271 Q HN 0.078 nan 8.270 nan 0.000 0.448 272 V N 0.314 120.259 119.914 0.053 0.000 2.379 272 V HA -0.184 3.941 4.120 0.009 0.000 0.245 272 V C 1.914 178.007 176.094 -0.002 0.000 1.044 272 V CA 1.498 63.818 62.300 0.034 0.000 1.036 272 V CB -0.671 31.156 31.823 0.006 0.000 0.664 272 V HN 0.397 nan 8.190 nan 0.000 0.453 273 F N 1.266 121.008 119.950 -0.346 0.000 2.161 273 F HA -0.151 4.381 4.527 0.009 0.000 0.300 273 F C 2.421 178.136 175.800 -0.142 0.000 1.089 273 F CA 1.697 59.361 58.000 -0.560 0.000 1.282 273 F CB -0.061 38.520 39.000 -0.698 0.000 1.010 273 F HN 0.121 nan 8.300 nan 0.000 0.485 274 E N 0.215 120.411 120.200 -0.007 0.000 2.028 274 E HA -0.190 4.166 4.350 0.009 0.000 0.191 274 E C 2.260 178.892 176.600 0.053 0.000 0.988 274 E CA 1.149 57.544 56.400 -0.008 0.000 0.799 274 E CB -1.070 28.671 29.700 0.068 0.000 0.755 274 E HN 0.427 nan 8.360 nan 0.000 0.447 275 L N 0.507 121.816 121.223 0.144 0.000 2.042 275 L HA -0.172 4.174 4.340 0.009 0.000 0.210 275 L C 2.239 179.328 176.870 0.365 0.000 1.076 275 L CA 1.516 56.521 54.840 0.274 0.000 0.749 275 L CB -0.554 41.646 42.059 0.235 0.000 0.893 275 L HN 0.052 nan 8.230 nan 0.000 0.432 276 F N -0.299 119.726 119.950 0.124 0.000 2.206 276 F HA -0.090 4.444 4.527 0.011 0.000 0.298 276 F C 2.246 178.130 175.800 0.141 0.000 1.090 276 F CA 1.242 59.367 58.000 0.207 0.000 1.323 276 F CB -0.278 38.845 39.000 0.204 0.000 1.028 276 F HN -0.034 nan 8.300 nan 0.000 0.492 277 K N 0.497 120.786 120.400 -0.186 0.000 2.002 277 K HA -0.148 4.178 4.320 0.009 0.000 0.209 277 K C 2.375 178.876 176.600 -0.164 0.000 1.048 277 K CA 1.144 57.248 56.287 -0.305 0.000 0.930 277 K CB -0.692 31.585 32.500 -0.372 0.000 0.714 277 K HN 0.223 nan 8.250 nan 0.000 0.438 278 R N -0.278 120.187 120.500 -0.059 0.000 2.091 278 R HA -0.190 4.156 4.340 0.009 0.000 0.238 278 R C 2.352 178.609 176.300 -0.072 0.000 1.136 278 R CA 1.637 57.676 56.100 -0.101 0.000 0.959 278 R CB -0.383 29.846 30.300 -0.119 0.000 0.856 278 R HN 0.249 nan 8.270 nan 0.000 0.437 279 Y N 0.997 121.337 120.300 0.067 0.000 2.109 279 Y HA -0.214 4.342 4.550 0.010 0.000 0.285 279 Y C 2.501 178.362 175.900 -0.066 0.000 1.131 279 Y CA 1.770 59.952 58.100 0.137 0.000 1.121 279 Y CB -0.327 38.336 38.460 0.339 0.000 0.987 279 Y HN 0.073 nan 8.280 nan 0.000 0.495 280 Q N 0.120 119.894 119.800 -0.043 0.000 2.234 280 Q HA -0.193 4.153 4.340 0.009 0.000 0.206 280 Q C 2.158 178.063 176.000 -0.159 0.000 0.980 280 Q CA 1.775 57.526 55.803 -0.087 0.000 0.869 280 Q CB -0.256 28.260 28.738 -0.370 0.000 0.912 280 Q HN 0.668 nan 8.270 nan 0.000 0.436 281 S N 0.313 115.878 115.700 -0.225 0.000 2.537 281 S HA -0.179 4.296 4.470 0.009 0.000 0.240 281 S C 1.636 176.082 174.600 -0.257 0.000 0.981 281 S CA 0.973 59.058 58.200 -0.191 0.000 0.948 281 S CB -0.452 62.643 63.200 -0.175 0.000 0.759 281 S HN 0.502 nan 8.310 nan 0.000 0.531 282 R N 0.118 120.327 120.500 -0.486 0.000 2.189 282 R HA 0.145 4.490 4.340 0.009 0.000 0.218 282 R C 0.059 176.069 176.300 -0.483 0.000 1.074 282 R CA 0.332 56.088 56.100 -0.574 0.000 0.991 282 R CB -0.524 29.253 30.300 -0.871 0.000 0.883 282 R HN 0.449 nan 8.270 nan 0.000 0.457 283 F N 1.493 121.368 119.950 -0.124 0.000 2.370 283 F HA 0.219 4.752 4.527 0.010 0.000 0.319 283 F C 1.383 177.151 175.800 -0.053 0.000 1.129 283 F CA -0.800 57.154 58.000 -0.078 0.000 1.109 283 F CB 1.091 40.049 39.000 -0.070 0.000 1.262 283 F HN -0.126 nan 8.300 nan 0.000 0.534 284 E N 0.353 120.658 120.200 0.175 0.000 2.472 284 E HA 0.111 4.467 4.350 0.009 0.000 0.196 284 E C -0.588 176.042 176.600 0.050 0.000 1.033 284 E CA 0.204 56.650 56.400 0.077 0.000 0.886 284 E CB 0.667 30.400 29.700 0.055 0.000 0.944 284 E HN 0.210 nan 8.360 nan 0.000 0.492 285 L N 2.120 123.374 121.223 0.053 0.000 2.514 285 L HA 0.271 4.617 4.340 0.009 0.000 0.257 285 L C -0.950 175.949 176.870 0.048 0.000 1.101 285 L CA -0.567 54.282 54.840 0.015 0.000 0.911 285 L CB 0.917 42.950 42.059 -0.044 0.000 1.162 285 L HN -0.090 nan 8.230 nan 0.000 0.477 286 I N -0.270 120.350 120.570 0.082 0.000 2.750 286 I HA 0.531 4.707 4.170 0.009 0.000 0.308 286 I C -0.728 175.446 176.117 0.094 0.000 1.016 286 I CA -0.703 60.682 61.300 0.141 0.000 1.098 286 I CB 1.826 39.923 38.000 0.162 0.000 1.279 286 I HN 0.682 nan 8.210 nan 0.000 0.454 287 Q N 2.630 122.498 119.800 0.114 0.000 2.256 287 Q HA 0.434 4.779 4.340 0.009 0.000 0.254 287 Q C -1.180 174.738 176.000 -0.137 0.000 0.916 287 Q CA -0.750 54.982 55.803 -0.118 0.000 0.932 287 Q CB 1.382 29.880 28.738 -0.401 0.000 1.207 287 Q HN 0.647 nan 8.270 nan 0.000 0.426 288 I N 4.681 125.181 120.570 -0.117 0.000 2.363 288 I HA 0.086 4.262 4.170 0.009 0.000 0.292 288 I C -0.708 175.384 176.117 -0.041 0.000 1.075 288 I CA 0.450 61.745 61.300 -0.008 0.000 1.333 288 I CB 0.038 38.051 38.000 0.021 0.000 1.415 288 I HN 0.479 nan 8.210 nan 0.000 0.502 289 F N 4.521 124.590 119.950 0.199 0.000 2.404 289 F HA 0.315 4.847 4.527 0.009 0.000 0.345 289 F C 1.039 177.107 175.800 0.447 0.000 1.110 289 F CA -0.625 57.575 58.000 0.333 0.000 1.130 289 F CB 1.005 40.318 39.000 0.522 0.000 1.129 289 F HN 0.394 nan 8.300 nan 0.000 0.500 290 T N -0.156 114.661 114.554 0.438 0.000 2.806 290 T HA 0.230 4.585 4.350 0.009 0.000 0.290 290 T C 0.931 175.696 174.700 0.109 0.000 0.966 290 T CA -1.021 61.241 62.100 0.270 0.000 1.060 290 T CB 1.276 70.218 68.868 0.124 0.000 0.927 290 T HN 0.613 nan 8.240 nan 0.000 0.485 291 K N 1.896 122.021 120.400 -0.458 0.000 2.318 291 K HA -0.270 4.056 4.320 0.009 0.000 0.204 291 K C 1.702 178.159 176.600 -0.238 0.000 1.044 291 K CA 2.071 57.797 56.287 -0.935 0.000 0.932 291 K CB -0.345 31.499 32.500 -1.095 0.000 0.734 291 K HN 0.851 nan 8.250 nan 0.000 0.473 292 E N 1.625 121.786 120.200 -0.065 0.000 2.102 292 E HA -0.166 4.190 4.350 0.009 0.000 0.190 292 E C 1.809 178.485 176.600 0.126 0.000 0.971 292 E CA 0.763 57.180 56.400 0.028 0.000 0.821 292 E CB -0.032 29.671 29.700 0.004 0.000 0.777 292 E HN 0.667 nan 8.360 nan 0.000 0.460 293 E N -0.036 120.265 120.200 0.169 0.000 2.358 293 E HA -0.141 4.214 4.350 0.009 0.000 0.195 293 E C 1.969 178.730 176.600 0.267 0.000 1.010 293 E CA 0.401 56.936 56.400 0.224 0.000 0.856 293 E CB -0.558 29.256 29.700 0.189 0.000 0.795 293 E HN 0.361 nan 8.360 nan 0.000 0.504 294 F N 2.293 122.315 119.950 0.120 0.000 2.163 294 F HA -0.054 4.479 4.527 0.011 0.000 0.297 294 F C 2.326 177.973 175.800 -0.255 0.000 1.094 294 F CA 1.638 59.564 58.000 -0.123 0.000 1.290 294 F CB 0.147 39.222 39.000 0.124 0.000 1.017 294 F HN -0.023 nan 8.300 nan 0.000 0.483 295 E N -0.832 119.510 120.200 0.237 0.000 2.106 295 E HA -0.324 4.032 4.350 0.009 0.000 0.192 295 E C 2.066 178.703 176.600 0.062 0.000 0.984 295 E CA 1.389 57.881 56.400 0.153 0.000 0.806 295 E CB -0.403 29.393 29.700 0.161 0.000 0.750 295 E HN 0.670 nan 8.360 nan 0.000 0.458 296 H N 0.011 119.083 119.070 0.004 0.000 2.457 296 H HA 0.008 4.570 4.556 0.010 0.000 0.294 296 H C 1.709 177.057 175.328 0.034 0.000 1.064 296 H CA 1.964 58.024 56.048 0.021 0.000 1.330 296 H CB -0.035 29.736 29.762 0.016 0.000 1.395 296 H HN 0.119 nan 8.280 nan 0.000 0.541 297 N N -1.040 117.492 118.700 -0.280 0.000 2.333 297 N HA 0.007 4.753 4.740 0.009 0.000 0.178 297 N C 0.783 176.348 175.510 0.091 0.000 1.018 297 N CA 1.060 53.950 53.050 -0.268 0.000 0.882 297 N CB 0.059 38.251 38.487 -0.492 0.000 0.984 297 N HN 0.422 nan 8.380 nan 0.000 0.434 298 F N -1.082 118.822 119.950 -0.077 0.000 2.717 298 F HA 0.376 4.909 4.527 0.009 0.000 0.297 298 F C -0.011 175.719 175.800 -0.116 0.000 1.113 298 F CA -0.561 57.374 58.000 -0.109 0.000 1.319 298 F CB 0.873 39.674 39.000 -0.331 0.000 1.097 298 F HN -0.174 nan 8.300 nan 0.000 0.595 299 I N 0.761 121.364 120.570 0.056 0.000 2.312 299 I HA 0.321 4.497 4.170 0.009 0.000 0.290 299 I C 0.737 176.829 176.117 -0.041 0.000 1.008 299 I CA -0.230 61.061 61.300 -0.015 0.000 1.226 299 I CB 0.964 38.967 38.000 0.005 0.000 1.371 299 I HN -0.062 nan 8.210 nan 0.000 0.468 300 G N 3.835 112.553 108.800 -0.137 0.000 2.507 300 G HA2 0.247 4.213 3.960 0.009 0.000 0.271 300 G HA3 0.247 4.213 3.960 0.009 0.000 0.271 300 G C -0.201 174.642 174.900 -0.094 0.000 1.189 300 G CA -0.490 44.508 45.100 -0.170 0.000 0.859 300 G HN 0.677 nan 8.290 nan 0.000 0.542 301 E N 0.485 120.655 120.200 -0.050 0.000 3.025 301 E HA -0.109 4.247 4.350 0.009 0.000 0.248 301 E C 0.611 177.176 176.600 -0.058 0.000 0.938 301 E CA 0.404 56.790 56.400 -0.022 0.000 0.958 301 E CB 0.234 29.928 29.700 -0.011 0.000 0.898 301 E HN 0.411 nan 8.360 nan 0.000 0.537 302 E N 3.152 123.329 120.200 -0.038 0.000 2.404 302 E HA 0.016 4.371 4.350 0.009 0.000 0.261 302 E C -0.739 175.833 176.600 -0.048 0.000 1.074 302 E CA 0.718 57.087 56.400 -0.051 0.000 0.917 302 E CB 0.498 30.179 29.700 -0.032 0.000 0.965 302 E HN 0.823 nan 8.360 nan 0.000 0.433 303 S N 1.779 117.445 115.700 -0.056 0.000 3.454 303 S HA -0.179 4.296 4.470 0.009 0.000 0.508 303 S C -0.664 173.907 174.600 -0.049 0.000 0.738 303 S CA 0.335 58.507 58.200 -0.046 0.000 1.383 303 S CB -1.825 61.359 63.200 -0.027 0.000 0.945 303 S HN 0.438 nan 8.310 nan 0.000 0.768 304 L N 3.182 124.365 121.223 -0.066 0.000 2.464 304 L HA 0.622 4.968 4.340 0.009 0.000 0.266 304 L C -2.032 174.805 176.870 -0.054 0.000 0.965 304 L CA -2.157 52.646 54.840 -0.062 0.000 0.833 304 L CB 2.203 44.208 42.059 -0.090 0.000 1.296 304 L HN 0.357 nan 8.230 nan 0.000 0.405 305 P HA -0.014 nan 4.420 nan 0.000 0.268 305 P C 0.660 177.962 177.300 0.003 0.000 1.208 305 P CA -0.490 62.605 63.100 -0.009 0.000 0.777 305 P CB 1.107 32.807 31.700 -0.000 0.000 0.875 306 L N 1.989 123.230 121.223 0.031 0.000 2.189 306 L HA -0.183 4.163 4.340 0.009 0.000 0.214 306 L C 1.598 178.539 176.870 0.119 0.000 1.097 306 L CA 1.990 56.884 54.840 0.090 0.000 0.764 306 L CB -1.057 41.065 42.059 0.106 0.000 0.900 306 L HN 0.446 nan 8.230 nan 0.000 0.436 307 D N -2.292 118.147 120.400 0.065 0.000 2.340 307 D HA -0.104 4.542 4.640 0.009 0.000 0.220 307 D C 1.321 177.646 176.300 0.041 0.000 1.039 307 D CA 0.316 54.350 54.000 0.056 0.000 0.866 307 D CB 0.103 40.919 40.800 0.028 0.000 0.913 307 D HN 0.380 nan 8.370 nan 0.000 0.523 308 K N 0.231 120.645 120.400 0.023 0.000 2.365 308 K HA 0.024 4.350 4.320 0.009 0.000 0.195 308 K C 0.966 177.547 176.600 -0.032 0.000 1.079 308 K CA -0.227 56.056 56.287 -0.008 0.000 0.979 308 K CB 0.468 32.953 32.500 -0.025 0.000 0.929 308 K HN 0.134 nan 8.250 nan 0.000 0.523 309 Q N 2.349 122.110 119.800 -0.065 0.000 2.339 309 Q HA -0.056 4.290 4.340 0.009 0.000 0.308 309 Q C 0.757 176.638 176.000 -0.199 0.000 1.097 309 Q CA -0.273 55.388 55.803 -0.237 0.000 1.007 309 Q CB 0.589 29.061 28.738 -0.444 0.000 1.051 309 Q HN -0.083 nan 8.270 nan 0.000 0.381 310 V N 5.464 125.203 119.914 -0.292 0.000 2.278 310 V HA -0.056 4.070 4.120 0.009 0.000 0.238 310 V C 1.225 177.090 176.094 -0.381 0.000 1.039 310 V CA 0.711 62.851 62.300 -0.266 0.000 1.017 310 V CB -0.160 31.396 31.823 -0.445 0.000 0.657 310 V HN 0.725 nan 8.190 nan 0.000 0.462 311 I N 0.003 120.145 120.570 -0.713 0.000 2.499 311 I HA 0.338 4.513 4.170 0.009 0.000 0.296 311 I C -1.177 174.588 176.117 -0.588 0.000 0.992 311 I CA 0.029 60.968 61.300 -0.601 0.000 1.297 311 I CB 1.375 38.965 38.000 -0.683 0.000 1.410 311 I HN 0.151 nan 8.210 nan 0.000 0.507 312 F N 4.232 123.908 119.950 -0.456 0.000 2.577 312 F HA 0.284 4.814 4.527 0.006 0.000 0.344 312 F C 0.171 175.581 175.800 -0.651 0.000 1.145 312 F CA -0.348 57.265 58.000 -0.644 0.000 0.996 312 F CB 1.618 39.990 39.000 -1.046 0.000 1.248 312 F HN 0.207 nan 8.300 nan 0.000 0.447 313 S N 2.789 118.181 115.700 -0.513 0.000 2.537 313 S HA 0.764 5.239 4.470 0.009 0.000 0.301 313 S C -1.380 172.792 174.600 -0.713 0.000 1.092 313 S CA -0.617 57.347 58.200 -0.394 0.000 1.048 313 S CB 1.275 64.391 63.200 -0.140 0.000 1.053 313 S HN 0.445 nan 8.310 nan 0.000 0.501 314 Y N 0.077 120.214 120.300 -0.271 0.000 2.534 314 Y HA 0.678 5.232 4.550 0.006 0.000 0.345 314 Y C -0.477 175.202 175.900 -0.368 0.000 1.031 314 Y CA -0.880 56.966 58.100 -0.424 0.000 1.022 314 Y CB 1.827 39.795 38.460 -0.820 0.000 1.292 314 Y HN 0.379 nan 8.280 nan 0.000 0.459 315 V N 2.294 122.172 119.914 -0.059 0.000 2.969 315 V HA 0.410 4.536 4.120 0.009 0.000 0.304 315 V C -1.336 174.770 176.094 0.020 0.000 1.192 315 V CA -0.919 61.396 62.300 0.025 0.000 0.962 315 V CB 2.590 34.464 31.823 0.086 0.000 1.045 315 V HN 0.500 nan 8.190 nan 0.000 0.428 316 V N 3.646 123.586 119.914 0.044 0.000 2.383 316 V HA 0.400 4.525 4.120 0.009 0.000 0.275 316 V C 0.101 176.224 176.094 0.049 0.000 1.036 316 V CA -0.277 62.051 62.300 0.047 0.000 0.889 316 V CB 1.461 33.318 31.823 0.056 0.000 0.985 316 V HN 0.884 nan 8.190 nan 0.000 0.459 317 E N 4.807 125.032 120.200 0.042 0.000 2.113 317 E HA 0.297 4.652 4.350 0.009 0.000 0.273 317 E C -0.379 176.241 176.600 0.034 0.000 0.924 317 E CA -0.713 55.710 56.400 0.039 0.000 0.764 317 E CB 0.879 30.600 29.700 0.035 0.000 1.104 317 E HN 0.607 nan 8.360 nan 0.000 0.406 318 Q N 3.327 123.147 119.800 0.033 0.000 2.535 318 Q HA 0.058 4.403 4.340 0.009 0.000 0.228 318 Q C -1.653 174.362 176.000 0.025 0.000 1.062 318 Q CA -1.304 54.516 55.803 0.028 0.000 0.967 318 Q CB 0.083 28.837 28.738 0.028 0.000 1.273 318 Q HN 0.485 nan 8.270 nan 0.000 0.554 319 P HA -0.173 nan 4.420 nan 0.000 0.215 319 P C 0.705 178.017 177.300 0.020 0.000 1.153 319 P CA 1.531 64.642 63.100 0.020 0.000 0.853 319 P CB 0.052 31.763 31.700 0.018 0.000 0.788 320 D N -1.365 119.048 120.400 0.021 0.000 2.264 320 D HA -0.077 4.569 4.640 0.009 0.000 0.208 320 D C 1.501 177.815 176.300 0.023 0.000 0.966 320 D CA 1.609 55.622 54.000 0.021 0.000 0.864 320 D CB -0.784 40.029 40.800 0.022 0.000 0.933 320 D HN 0.322 nan 8.370 nan 0.000 0.499 321 G N 0.589 109.404 108.800 0.026 0.000 2.205 321 G HA2 -0.240 3.725 3.960 0.009 0.000 0.180 321 G HA3 -0.240 3.725 3.960 0.009 0.000 0.180 321 G C 0.127 175.047 174.900 0.033 0.000 1.004 321 G CA 0.030 45.147 45.100 0.028 0.000 0.670 321 G HN 0.542 nan 8.290 nan 0.000 0.496 322 K N 0.800 121.220 120.400 0.035 0.000 2.416 322 K HA 0.472 4.797 4.320 0.009 0.000 0.283 322 K C -0.028 176.599 176.600 0.045 0.000 1.037 322 K CA -0.423 55.889 56.287 0.041 0.000 0.995 322 K CB 0.124 32.648 32.500 0.040 0.000 0.938 322 K HN 0.077 nan 8.250 nan 0.000 0.475 323 I N 5.189 125.791 120.570 0.054 0.000 2.294 323 I HA 0.007 4.183 4.170 0.009 0.000 0.295 323 I C 1.033 177.188 176.117 0.064 0.000 1.098 323 I CA 0.273 61.610 61.300 0.062 0.000 1.277 323 I CB 1.367 39.410 38.000 0.071 0.000 1.434 323 I HN 0.786 nan 8.210 nan 0.000 0.498 324 T N 3.668 118.252 114.554 0.050 0.000 2.770 324 T HA 0.049 4.404 4.350 0.009 0.000 0.258 324 T C 0.465 175.183 174.700 0.030 0.000 1.039 324 T CA 0.878 62.992 62.100 0.024 0.000 1.143 324 T CB -0.002 68.877 68.868 0.018 0.000 0.866 324 T HN 0.494 nan 8.240 nan 0.000 0.428 325 D N -0.588 119.858 120.400 0.078 0.000 2.531 325 D HA 0.571 5.216 4.640 0.009 0.000 0.244 325 D C -1.379 175.048 176.300 0.213 0.000 1.090 325 D CA -0.581 53.492 54.000 0.121 0.000 0.989 325 D CB 2.624 43.491 40.800 0.113 0.000 1.433 325 D HN 0.260 nan 8.370 nan 0.000 0.492 326 F N 1.386 121.375 119.950 0.066 0.000 2.622 326 F HA 0.527 5.060 4.527 0.009 0.000 0.318 326 F C -2.170 173.711 175.800 0.134 0.000 1.135 326 F CA -0.857 57.148 58.000 0.007 0.000 1.015 326 F CB 1.199 40.216 39.000 0.028 0.000 1.275 326 F HN 0.338 nan 8.300 nan 0.000 0.457 327 F N 2.457 122.041 119.950 -0.611 0.000 2.643 327 F HA 0.904 5.436 4.527 0.007 0.000 0.314 327 F C -1.311 174.190 175.800 -0.497 0.000 1.096 327 F CA -0.735 56.845 58.000 -0.701 0.000 0.953 327 F CB 1.705 40.581 39.000 -0.205 0.000 1.345 327 F HN 0.609 nan 8.300 nan 0.000 0.468 328 S N 1.065 116.748 115.700 -0.029 0.000 2.570 328 S HA 0.899 5.374 4.470 0.009 0.000 0.270 328 S C -1.471 173.416 174.600 0.477 0.000 1.149 328 S CA -0.774 57.491 58.200 0.109 0.000 0.837 328 S CB 2.209 65.352 63.200 -0.096 0.000 1.124 328 S HN 1.469 nan 8.310 nan 0.000 0.465 329 F N -1.225 118.999 119.950 0.456 0.000 2.654 329 F HA 0.818 5.348 4.527 0.006 0.000 0.308 329 F C -1.443 174.589 175.800 0.387 0.000 1.108 329 F CA -1.540 56.736 58.000 0.459 0.000 0.957 329 F CB 0.636 39.954 39.000 0.529 0.000 1.309 329 F HN 0.831 nan 8.300 nan 0.000 0.446 330 Y N 0.045 120.600 120.300 0.426 0.000 2.446 330 Y HA 0.749 5.305 4.550 0.010 0.000 0.345 330 Y C -0.648 175.486 175.900 0.390 0.000 0.984 330 Y CA -1.420 56.802 58.100 0.204 0.000 1.058 330 Y CB 1.734 40.090 38.460 -0.174 0.000 1.220 330 Y HN 0.871 nan 8.280 nan 0.000 0.455 331 S N 5.741 121.670 115.700 0.383 0.000 2.452 331 S HA 0.479 4.954 4.470 0.009 0.000 0.284 331 S C -1.126 173.618 174.600 0.240 0.000 1.171 331 S CA -0.685 57.672 58.200 0.261 0.000 1.064 331 S CB 0.088 63.448 63.200 0.267 0.000 0.967 331 S HN 0.845 nan 8.310 nan 0.000 0.484 332 L N 7.804 129.102 121.223 0.126 0.000 2.442 332 L HA 0.512 4.857 4.340 0.009 0.000 0.261 332 L C -2.421 174.331 176.870 -0.197 0.000 1.000 332 L CA -2.105 52.674 54.840 -0.102 0.000 0.882 332 L CB 2.168 44.140 42.059 -0.145 0.000 1.207 332 L HN 0.560 nan 8.230 nan 0.000 0.443 333 P HA 0.218 nan 4.420 nan 0.000 0.276 333 P C -0.843 176.303 177.300 -0.256 0.000 1.244 333 P CA -0.102 62.843 63.100 -0.257 0.000 0.801 333 P CB 0.942 32.556 31.700 -0.143 0.000 1.006 334 F N -0.632 119.187 119.950 -0.218 0.000 2.378 334 F HA 0.292 4.823 4.527 0.006 0.000 0.325 334 F C 1.517 177.251 175.800 -0.110 0.000 1.097 334 F CA -0.545 57.349 58.000 -0.176 0.000 1.079 334 F CB 1.545 40.439 39.000 -0.175 0.000 1.240 334 F HN 0.120 nan 8.300 nan 0.000 0.519 335 T N 3.368 118.033 114.554 0.186 0.000 2.795 335 T HA 0.530 4.886 4.350 0.009 0.000 0.282 335 T C -0.463 174.293 174.700 0.093 0.000 0.980 335 T CA -0.399 61.758 62.100 0.094 0.000 1.012 335 T CB 0.379 69.292 68.868 0.075 0.000 0.936 335 T HN 0.270 nan 8.240 nan 0.000 0.457 336 I N 5.375 125.982 120.570 0.062 0.000 2.377 336 I HA 0.435 4.611 4.170 0.009 0.000 0.293 336 I C -0.314 175.839 176.117 0.060 0.000 0.987 336 I CA -0.729 60.613 61.300 0.070 0.000 1.185 336 I CB 1.432 39.449 38.000 0.029 0.000 1.341 336 I HN 0.380 nan 8.210 nan 0.000 0.455 337 L N 5.491 126.752 121.223 0.062 0.000 2.332 337 L HA 0.525 4.871 4.340 0.009 0.000 0.269 337 L C 0.468 177.360 176.870 0.036 0.000 1.016 337 L CA -0.951 53.911 54.840 0.037 0.000 0.809 337 L CB 0.642 42.711 42.059 0.017 0.000 1.280 337 L HN 0.618 nan 8.230 nan 0.000 0.447 338 N N 1.619 120.331 118.700 0.020 0.000 2.727 338 N HA -0.231 4.515 4.740 0.009 0.000 0.249 338 N C -0.732 174.787 175.510 0.014 0.000 1.048 338 N CA 0.606 53.663 53.050 0.012 0.000 0.714 338 N CB -1.212 37.280 38.487 0.009 0.000 0.959 338 N HN 0.747 nan 8.380 nan 0.000 0.544 339 N N 0.112 118.822 118.700 0.016 0.000 2.533 339 N HA 0.179 4.924 4.740 0.009 0.000 0.289 339 N C 0.821 176.318 175.510 -0.023 0.000 1.103 339 N CA -0.169 52.888 53.050 0.013 0.000 0.877 339 N CB 1.117 39.643 38.487 0.065 0.000 1.419 339 N HN -0.033 nan 8.380 nan 0.000 0.517 340 T N 2.273 116.795 114.554 -0.054 0.000 2.684 340 T HA -0.119 4.237 4.350 0.009 0.000 0.267 340 T C 1.647 176.258 174.700 -0.149 0.000 1.036 340 T CA 1.157 63.208 62.100 -0.081 0.000 1.148 340 T CB 0.268 69.089 68.868 -0.079 0.000 0.863 340 T HN 0.462 nan 8.240 nan 0.000 0.436 341 K N 0.177 120.417 120.400 -0.266 0.000 2.025 341 K HA 0.019 4.344 4.320 0.009 0.000 0.207 341 K C 0.071 176.314 176.600 -0.595 0.000 1.049 341 K CA 0.988 56.941 56.287 -0.557 0.000 0.933 341 K CB -0.057 31.866 32.500 -0.961 0.000 0.714 341 K HN 0.455 nan 8.250 nan 0.000 0.438 342 Y N -0.116 120.159 120.300 -0.043 0.000 2.429 342 Y HA 0.231 4.770 4.550 -0.018 0.000 0.342 342 Y C 0.900 176.774 175.900 -0.043 0.000 1.004 342 Y CA -1.014 57.055 58.100 -0.052 0.000 1.075 342 Y CB 1.474 39.887 38.460 -0.079 0.000 1.214 342 Y HN -0.292 nan 8.280 nan 0.000 0.455 343 K N 0.965 121.434 120.400 0.116 0.000 2.354 343 K HA 0.175 4.500 4.320 0.009 0.000 0.194 343 K C -0.750 175.876 176.600 0.044 0.000 1.045 343 K CA 0.479 56.800 56.287 0.057 0.000 1.026 343 K CB 0.075 32.596 32.500 0.035 0.000 0.866 343 K HN 0.971 nan 8.250 nan 0.000 0.530 344 D N -1.484 118.934 120.400 0.030 0.000 2.738 344 D HA 0.358 5.003 4.640 0.009 0.000 0.308 344 D C -1.475 174.762 176.300 -0.105 0.000 1.311 344 D CA -0.818 53.171 54.000 -0.019 0.000 0.799 344 D CB 0.852 41.646 40.800 -0.010 0.000 1.332 344 D HN -0.176 nan 8.370 nan 0.000 0.441 345 L N 0.359 121.490 121.223 -0.153 0.000 2.406 345 L HA 0.748 5.093 4.340 0.009 0.000 0.272 345 L C -0.241 176.476 176.870 -0.255 0.000 0.980 345 L CA -0.156 54.517 54.840 -0.279 0.000 0.831 345 L CB 1.826 43.620 42.059 -0.441 0.000 1.253 345 L HN 0.748 nan 8.230 nan 0.000 0.406 346 G N 6.022 114.675 108.800 -0.244 0.000 2.358 346 G HA2 0.495 4.461 3.960 0.009 0.000 0.273 346 G HA3 0.495 4.461 3.960 0.009 0.000 0.273 346 G C -0.527 174.206 174.900 -0.277 0.000 1.215 346 G CA -0.156 44.817 45.100 -0.212 0.000 0.910 346 G HN 0.576 nan 8.290 nan 0.000 0.467 347 I N 2.774 123.176 120.570 -0.280 0.000 2.448 347 I HA 0.338 4.513 4.170 0.009 0.000 0.281 347 I C 0.746 176.689 176.117 -0.290 0.000 1.027 347 I CA -0.702 60.368 61.300 -0.383 0.000 1.111 347 I CB 1.978 39.647 38.000 -0.551 0.000 1.236 347 I HN 0.524 nan 8.210 nan 0.000 0.452 348 G N 5.052 113.670 108.800 -0.304 0.000 2.377 348 G HA2 0.562 4.527 3.960 0.009 0.000 0.299 348 G HA3 0.562 4.527 3.960 0.009 0.000 0.299 348 G C -1.460 173.108 174.900 -0.553 0.000 1.150 348 G CA -0.163 44.817 45.100 -0.199 0.000 0.847 348 G HN 0.399 nan 8.290 nan 0.000 0.501 349 Y N 0.950 120.967 120.300 -0.472 0.000 2.331 349 Y HA 0.326 4.882 4.550 0.009 0.000 0.334 349 Y C 0.221 175.939 175.900 -0.303 0.000 0.960 349 Y CA -0.967 56.808 58.100 -0.542 0.000 1.130 349 Y CB 2.006 40.069 38.460 -0.663 0.000 1.164 349 Y HN 0.491 nan 8.280 nan 0.000 0.458 350 L N 3.805 124.823 121.223 -0.340 0.000 2.506 350 L HA 0.016 4.361 4.340 0.009 0.000 0.281 350 L C -0.781 176.381 176.870 0.487 0.000 1.228 350 L CA 0.539 55.472 54.840 0.155 0.000 0.850 350 L CB -0.065 42.046 42.059 0.087 0.000 1.110 350 L HN 0.700 nan 8.230 nan 0.000 0.496 351 Y N 2.961 123.502 120.300 0.402 0.000 3.288 351 Y HA 0.415 4.972 4.550 0.011 0.000 0.283 351 Y C -0.851 175.195 175.900 0.243 0.000 1.866 351 Y CA -0.838 57.489 58.100 0.379 0.000 0.808 351 Y CB 0.147 38.939 38.460 0.553 0.000 1.331 351 Y HN 0.440 nan 8.280 nan 0.000 0.664 352 Y N 1.908 122.254 120.300 0.077 0.000 2.304 352 Y HA 0.367 4.923 4.550 0.009 0.000 0.328 352 Y C -0.722 175.077 175.900 -0.167 0.000 1.123 352 Y CA -0.060 58.025 58.100 -0.026 0.000 1.218 352 Y CB 0.231 38.625 38.460 -0.111 0.000 1.207 352 Y HN 0.289 nan 8.280 nan 0.000 0.495 353 Y N 0.103 120.461 120.300 0.097 0.000 2.638 353 Y HA 0.977 5.533 4.550 0.010 0.000 0.339 353 Y C -1.177 174.766 175.900 0.070 0.000 1.084 353 Y CA -1.902 56.073 58.100 -0.208 0.000 1.068 353 Y CB 1.249 39.658 38.460 -0.086 0.000 1.294 353 Y HN 0.619 nan 8.280 nan 0.000 0.480 354 A N 0.741 123.642 122.820 0.134 0.000 2.606 354 A HA 0.824 5.149 4.320 0.009 0.000 0.293 354 A C -1.063 176.492 177.584 -0.049 0.000 1.082 354 A CA -0.226 51.755 52.037 -0.093 0.000 0.685 354 A CB 1.653 20.943 19.000 0.483 0.000 1.284 354 A HN 1.312 nan 8.150 nan 0.000 0.408 355 T N -0.475 113.971 114.554 -0.181 0.000 2.977 355 T HA 0.441 4.796 4.350 0.009 0.000 0.345 355 T C -1.260 173.229 174.700 -0.352 0.000 1.562 355 T CA 0.329 62.362 62.100 -0.111 0.000 1.090 355 T CB 1.323 70.177 68.868 -0.023 0.000 1.383 355 T HN 1.018 nan 8.240 nan 0.000 0.484 356 D N 2.247 122.310 120.400 -0.561 0.000 2.340 356 D HA 0.284 4.930 4.640 0.009 0.000 0.217 356 D C 1.790 177.765 176.300 -0.541 0.000 1.081 356 D CA 0.501 53.738 54.000 -1.271 0.000 0.842 356 D CB -0.104 40.180 40.800 -0.861 0.000 0.934 356 D HN 0.590 nan 8.370 nan 0.000 0.511 357 A N 1.519 124.225 122.820 -0.189 0.000 2.032 357 A HA -0.182 4.144 4.320 0.009 0.000 0.221 357 A C 1.503 179.199 177.584 0.186 0.000 1.165 357 A CA 1.757 53.809 52.037 0.024 0.000 0.645 357 A CB -0.373 18.659 19.000 0.053 0.000 0.807 357 A HN 0.415 nan 8.150 nan 0.000 0.453 358 D N -2.554 117.996 120.400 0.250 0.000 2.538 358 D HA 0.148 4.793 4.640 0.009 0.000 0.231 358 D C 0.861 177.547 176.300 0.643 0.000 1.229 358 D CA -0.478 53.787 54.000 0.442 0.000 0.828 358 D CB -0.973 39.947 40.800 0.201 0.000 1.035 358 D HN 0.500 nan 8.370 nan 0.000 0.495 359 F N 0.963 121.057 119.950 0.241 0.000 2.234 359 F HA -0.072 4.461 4.527 0.010 0.000 0.296 359 F C 2.113 177.970 175.800 0.096 0.000 1.089 359 F CA 0.484 58.571 58.000 0.146 0.000 1.343 359 F CB 0.207 39.272 39.000 0.108 0.000 1.040 359 F HN -0.022 nan 8.300 nan 0.000 0.498 360 Q N -0.026 119.904 119.800 0.216 0.000 2.291 360 Q HA -0.103 4.242 4.340 0.009 0.000 0.206 360 Q C -0.066 175.836 176.000 -0.163 0.000 0.976 360 Q CA 0.785 56.552 55.803 -0.061 0.000 0.875 360 Q CB -0.294 28.291 28.738 -0.254 0.000 0.927 360 Q HN 0.263 nan 8.270 nan 0.000 0.450 361 F N 0.467 120.466 119.950 0.082 0.000 2.380 361 F HA 0.177 4.710 4.527 0.009 0.000 0.325 361 F C 1.401 177.217 175.800 0.026 0.000 1.136 361 F CA -0.446 57.584 58.000 0.050 0.000 1.171 361 F CB 0.775 39.804 39.000 0.049 0.000 1.230 361 F HN -0.276 nan 8.300 nan 0.000 0.554 362 K N -0.353 120.171 120.400 0.206 0.000 2.166 362 K HA -0.019 4.307 4.320 0.009 0.000 0.201 362 K C -0.012 176.641 176.600 0.088 0.000 1.052 362 K CA 0.771 57.120 56.287 0.104 0.000 0.969 362 K CB 0.150 32.695 32.500 0.075 0.000 0.761 362 K HN 0.498 nan 8.250 nan 0.000 0.459 363 D N 0.111 120.580 120.400 0.114 0.000 2.375 363 D HA 0.082 4.727 4.640 0.009 0.000 0.247 363 D C 0.224 176.524 176.300 0.001 0.000 1.061 363 D CA -0.198 53.843 54.000 0.069 0.000 0.834 363 D CB 1.671 42.527 40.800 0.094 0.000 1.247 363 D HN -0.088 nan 8.370 nan 0.000 0.489 364 R N 2.839 123.287 120.500 -0.086 0.000 2.120 364 R HA -0.099 4.246 4.340 0.009 0.000 0.234 364 R C 0.798 176.821 176.300 -0.462 0.000 1.123 364 R CA 1.364 57.267 56.100 -0.328 0.000 0.975 364 R CB 0.025 30.005 30.300 -0.533 0.000 0.866 364 R HN 0.401 nan 8.270 nan 0.000 0.446 365 F N 0.333 120.255 119.950 -0.047 0.000 2.664 365 F HA 0.142 4.674 4.527 0.009 0.000 0.303 365 F C 0.132 175.904 175.800 -0.047 0.000 1.092 365 F CA -0.758 57.216 58.000 -0.044 0.000 1.305 365 F CB 0.156 39.138 39.000 -0.030 0.000 1.054 365 F HN -0.032 nan 8.300 nan 0.000 0.565 366 D N 2.012 122.445 120.400 0.055 0.000 2.472 366 D HA -0.006 4.640 4.640 0.009 0.000 0.248 366 D C -1.718 174.548 176.300 -0.057 0.000 1.174 366 D CA -1.629 52.379 54.000 0.012 0.000 0.883 366 D CB 1.108 41.916 40.800 0.012 0.000 1.149 366 D HN -0.034 nan 8.370 nan 0.000 0.488 367 P HA -0.181 nan 4.420 nan 0.000 0.218 367 P C 0.649 177.904 177.300 -0.075 0.000 1.146 367 P CA 1.546 64.632 63.100 -0.023 0.000 0.820 367 P CB 0.170 31.874 31.700 0.007 0.000 0.778 368 K N -1.136 119.202 120.400 -0.103 0.000 2.186 368 K HA 0.128 4.454 4.320 0.009 0.000 0.202 368 K C 2.062 178.375 176.600 -0.478 0.000 1.052 368 K CA 0.999 57.205 56.287 -0.134 0.000 0.965 368 K CB -0.293 32.233 32.500 0.044 0.000 0.746 368 K HN 0.037 nan 8.250 nan 0.000 0.457 369 A N 0.986 123.313 122.820 -0.821 0.000 2.016 369 A HA -0.058 4.267 4.320 0.009 0.000 0.217 369 A C 2.016 179.285 177.584 -0.526 0.000 1.162 369 A CA 1.344 52.610 52.037 -1.285 0.000 0.662 369 A CB -0.501 17.865 19.000 -1.056 0.000 0.812 369 A HN 0.164 nan 8.150 nan 0.000 0.450 370 T N -0.411 113.958 114.554 -0.307 0.000 2.809 370 T HA -0.069 4.286 4.350 0.009 0.000 0.260 370 T C 1.954 176.593 174.700 -0.100 0.000 1.039 370 T CA 1.462 63.466 62.100 -0.160 0.000 1.141 370 T CB -0.122 68.694 68.868 -0.088 0.000 0.869 370 T HN 0.534 nan 8.240 nan 0.000 0.437 371 K N 1.043 121.384 120.400 -0.099 0.000 2.211 371 K HA 0.056 4.381 4.320 0.009 0.000 0.203 371 K C 2.356 178.935 176.600 -0.035 0.000 1.050 371 K CA 0.916 57.175 56.287 -0.047 0.000 0.945 371 K CB -0.197 32.285 32.500 -0.030 0.000 0.732 371 K HN 0.292 nan 8.250 nan 0.000 0.451 372 A N 1.155 123.926 122.820 -0.082 0.000 1.897 372 A HA -0.088 4.237 4.320 0.009 0.000 0.215 372 A C 2.016 179.614 177.584 0.024 0.000 1.181 372 A CA 0.767 52.800 52.037 -0.007 0.000 0.620 372 A CB -0.466 18.544 19.000 0.017 0.000 0.821 372 A HN 0.354 nan 8.150 nan 0.000 0.443 373 L N -0.484 120.739 121.223 -0.001 0.000 2.056 373 L HA -0.154 4.191 4.340 0.009 0.000 0.207 373 L C 2.558 179.474 176.870 0.077 0.000 1.078 373 L CA 2.161 57.040 54.840 0.065 0.000 0.749 373 L CB -0.440 41.666 42.059 0.078 0.000 0.901 373 L HN 0.527 nan 8.230 nan 0.000 0.433 374 K N -0.735 119.696 120.400 0.052 0.000 1.991 374 K HA -0.269 4.056 4.320 0.009 0.000 0.212 374 K C 1.966 178.600 176.600 0.057 0.000 1.049 374 K CA 2.269 58.598 56.287 0.070 0.000 0.932 374 K CB -0.327 32.199 32.500 0.043 0.000 0.717 374 K HN 0.199 nan 8.250 nan 0.000 0.441 375 T N 0.018 114.591 114.554 0.030 0.000 2.929 375 T HA -0.112 4.244 4.350 0.009 0.000 0.271 375 T C 1.847 176.549 174.700 0.004 0.000 1.085 375 T CA 1.207 63.314 62.100 0.012 0.000 1.125 375 T CB -0.129 68.743 68.868 0.008 0.000 0.874 375 T HN 0.175 nan 8.240 nan 0.000 0.494 376 R N 0.542 121.053 120.500 0.018 0.000 2.062 376 R HA 0.268 4.614 4.340 0.009 0.000 0.226 376 R C 2.403 178.684 176.300 -0.032 0.000 1.125 376 R CA 1.180 57.285 56.100 0.008 0.000 0.966 376 R CB -0.935 29.384 30.300 0.031 0.000 0.861 376 R HN 0.424 nan 8.270 nan 0.000 0.433 377 L N -0.512 120.704 121.223 -0.012 0.000 2.131 377 L HA -0.241 4.104 4.340 0.009 0.000 0.210 377 L C 2.416 179.145 176.870 -0.235 0.000 1.092 377 L CA 1.111 55.882 54.840 -0.114 0.000 0.759 377 L CB -0.492 41.637 42.059 0.117 0.000 0.903 377 L HN 0.283 nan 8.230 nan 0.000 0.435 378 C N 0.146 119.406 119.300 -0.068 0.000 2.432 378 C HA -0.156 4.309 4.460 0.009 0.000 0.277 378 C C 2.684 177.608 174.990 -0.111 0.000 1.249 378 C CA 0.840 59.821 59.018 -0.061 0.000 1.725 378 C CB -0.602 27.126 27.740 -0.019 0.000 2.028 378 C HN 0.522 nan 8.230 nan 0.000 0.477 379 E N 0.516 120.659 120.200 -0.095 0.000 2.031 379 E HA -0.175 4.181 4.350 0.009 0.000 0.193 379 E C 2.101 178.635 176.600 -0.110 0.000 0.994 379 E CA 1.164 57.526 56.400 -0.063 0.000 0.800 379 E CB -0.241 29.439 29.700 -0.034 0.000 0.752 379 E HN 0.564 nan 8.360 nan 0.000 0.447 380 L N 0.738 121.850 121.223 -0.184 0.000 2.012 380 L HA -0.202 4.143 4.340 0.009 0.000 0.210 380 L C 2.268 178.642 176.870 -0.827 0.000 1.073 380 L CA 0.691 55.341 54.840 -0.316 0.000 0.748 380 L CB -0.360 41.591 42.059 -0.180 0.000 0.891 380 L HN 0.243 nan 8.230 nan 0.000 0.431 381 I N -1.622 118.487 120.570 -0.768 0.000 2.761 381 I HA -0.227 3.949 4.170 0.009 0.000 0.261 381 I C 2.318 178.132 176.117 -0.504 0.000 1.198 381 I CA 1.099 61.903 61.300 -0.828 0.000 1.482 381 I CB -1.133 36.170 38.000 -1.162 0.000 1.100 381 I HN 0.245 nan 8.210 nan 0.000 0.445 382 Y N 2.515 122.551 120.300 -0.441 0.000 2.163 382 Y HA -0.231 4.327 4.550 0.013 0.000 0.288 382 Y C 2.125 177.808 175.900 -0.363 0.000 1.136 382 Y CA 1.716 59.624 58.100 -0.319 0.000 1.147 382 Y CB -0.146 38.189 38.460 -0.210 0.000 0.987 382 Y HN 0.148 nan 8.280 nan 0.000 0.509 383 D N -0.176 120.035 120.400 -0.315 0.000 2.218 383 D HA -0.131 4.514 4.640 0.009 0.000 0.204 383 D C 2.221 178.257 176.300 -0.440 0.000 0.976 383 D CA 1.214 55.025 54.000 -0.314 0.000 0.853 383 D CB -0.471 40.274 40.800 -0.092 0.000 0.939 383 D HN 0.453 nan 8.370 nan 0.000 0.481 384 A N 0.057 122.455 122.820 -0.703 0.000 1.902 384 A HA -0.203 4.123 4.320 0.009 0.000 0.217 384 A C 2.459 179.490 177.584 -0.922 0.000 1.181 384 A CA 1.256 52.872 52.037 -0.701 0.000 0.623 384 A CB -0.969 17.493 19.000 -0.896 0.000 0.818 384 A HN 0.357 nan 8.150 nan 0.000 0.443 385 C N -0.986 117.735 119.300 -0.965 0.000 2.432 385 C HA -0.090 4.376 4.460 0.009 0.000 0.277 385 C C 2.545 177.118 174.990 -0.695 0.000 1.249 385 C CA 0.991 59.445 59.018 -0.941 0.000 1.725 385 C CB -1.421 25.860 27.740 -0.764 0.000 2.028 385 C HN 0.630 nan 8.230 nan 0.000 0.477 386 I N 0.736 120.937 120.570 -0.617 0.000 2.118 386 I HA -0.258 3.917 4.170 0.009 0.000 0.241 386 I C 2.383 178.294 176.117 -0.343 0.000 1.070 386 I CA 1.789 62.825 61.300 -0.441 0.000 1.327 386 I CB -0.457 37.318 38.000 -0.376 0.000 1.034 386 I HN 0.294 nan 8.210 nan 0.000 0.405 387 L N -0.245 120.779 121.223 -0.333 0.000 2.027 387 L HA -0.203 4.143 4.340 0.009 0.000 0.206 387 L C 2.729 179.504 176.870 -0.158 0.000 1.074 387 L CA 1.388 56.123 54.840 -0.176 0.000 0.745 387 L CB -0.796 41.169 42.059 -0.156 0.000 0.898 387 L HN 0.270 nan 8.230 nan 0.000 0.433 388 A N 0.127 122.683 122.820 -0.440 0.000 1.858 388 A HA -0.281 4.044 4.320 0.009 0.000 0.216 388 A C 2.374 179.729 177.584 -0.381 0.000 1.190 388 A CA 2.117 53.793 52.037 -0.601 0.000 0.617 388 A CB -0.557 17.797 19.000 -1.077 0.000 0.827 388 A HN 0.334 nan 8.150 nan 0.000 0.443 389 K N -0.427 119.747 120.400 -0.378 0.000 2.034 389 K HA -0.263 4.062 4.320 0.009 0.000 0.214 389 K C 1.627 178.116 176.600 -0.186 0.000 1.051 389 K CA 2.015 58.141 56.287 -0.268 0.000 0.931 389 K CB -0.286 32.051 32.500 -0.271 0.000 0.715 389 K HN 0.430 nan 8.250 nan 0.000 0.446 390 N N 0.178 118.781 118.700 -0.163 0.000 2.364 390 N HA -0.119 4.626 4.740 0.009 0.000 0.183 390 N C 0.906 176.387 175.510 -0.048 0.000 1.022 390 N CA 1.188 54.186 53.050 -0.088 0.000 0.883 390 N CB -0.135 38.317 38.487 -0.058 0.000 0.965 390 N HN 0.315 nan 8.380 nan 0.000 0.438 391 A N 0.353 123.123 122.820 -0.084 0.000 2.370 391 A HA 0.141 4.467 4.320 0.009 0.000 0.238 391 A C 0.018 177.571 177.584 -0.051 0.000 1.289 391 A CA -0.332 51.679 52.037 -0.044 0.000 0.885 391 A CB -0.272 18.606 19.000 -0.204 0.000 0.961 391 A HN 0.225 nan 8.150 nan 0.000 0.499 392 N N -0.235 118.418 118.700 -0.078 0.000 2.758 392 N HA -0.123 4.622 4.740 0.009 0.000 0.248 392 N C -0.357 175.083 175.510 -0.118 0.000 1.076 392 N CA 1.170 54.170 53.050 -0.083 0.000 0.696 392 N CB -1.509 36.952 38.487 -0.044 0.000 0.979 392 N HN 0.529 nan 8.380 nan 0.000 0.550 393 M N -0.113 119.389 119.600 -0.163 0.000 2.314 393 M HA 0.236 4.721 4.480 0.009 0.000 0.342 393 M C 1.018 177.191 176.300 -0.212 0.000 1.171 393 M CA -0.190 54.993 55.300 -0.194 0.000 1.098 393 M CB 1.019 33.484 32.600 -0.223 0.000 1.559 393 M HN -0.123 nan 8.290 nan 0.000 0.459 394 D N 0.738 120.995 120.400 -0.240 0.000 2.379 394 D HA 0.141 4.786 4.640 0.009 0.000 0.218 394 D C -0.043 176.111 176.300 -0.244 0.000 1.006 394 D CA 0.722 54.569 54.000 -0.255 0.000 0.893 394 D CB 1.117 41.725 40.800 -0.320 0.000 1.019 394 D HN 0.319 nan 8.370 nan 0.000 0.503 395 V N 0.950 120.708 119.914 -0.259 0.000 2.668 395 V HA 0.394 4.519 4.120 0.009 0.000 0.304 395 V C -1.898 174.074 176.094 -0.203 0.000 1.071 395 V CA -0.895 61.271 62.300 -0.222 0.000 0.894 395 V CB 2.149 33.819 31.823 -0.255 0.000 1.008 395 V HN -0.102 nan 8.190 nan 0.000 0.425 396 F N 6.758 126.521 119.950 -0.312 0.000 2.385 396 F HA 0.569 5.100 4.527 0.007 0.000 0.360 396 F C 0.320 176.058 175.800 -0.102 0.000 1.122 396 F CA -0.264 57.556 58.000 -0.299 0.000 1.090 396 F CB 1.015 39.804 39.000 -0.352 0.000 1.150 396 F HN 0.620 nan 8.300 nan 0.000 0.472 397 N N 3.563 121.873 118.700 -0.650 0.000 2.508 397 N HA 0.813 5.558 4.740 0.009 0.000 0.285 397 N C -1.410 173.942 175.510 -0.263 0.000 1.144 397 N CA -0.741 52.120 53.050 -0.315 0.000 0.978 397 N CB 1.417 39.674 38.487 -0.382 0.000 1.180 397 N HN 0.664 nan 8.380 nan 0.000 0.484 398 A N 1.239 124.062 122.820 0.004 0.000 2.565 398 A HA 0.450 4.775 4.320 0.009 0.000 0.298 398 A C -1.308 176.239 177.584 -0.062 0.000 1.062 398 A CA -0.602 51.414 52.037 -0.035 0.000 0.723 398 A CB 0.557 19.465 19.000 -0.153 0.000 1.282 398 A HN 0.437 nan 8.150 nan 0.000 0.400 399 L N 0.650 121.838 121.223 -0.058 0.000 2.488 399 L HA 0.532 4.878 4.340 0.009 0.000 0.249 399 L C 2.019 178.797 176.870 -0.153 0.000 1.151 399 L CA 0.532 55.290 54.840 -0.138 0.000 0.806 399 L CB 0.667 42.645 42.059 -0.134 0.000 1.261 399 L HN 0.896 nan 8.230 nan 0.000 0.484 400 T N -3.830 110.641 114.554 -0.138 0.000 3.252 400 T HA 0.083 4.438 4.350 0.009 0.000 0.250 400 T C 0.676 175.315 174.700 -0.103 0.000 1.123 400 T CA 0.068 62.089 62.100 -0.132 0.000 1.006 400 T CB -0.663 68.154 68.868 -0.085 0.000 0.992 400 T HN 0.568 nan 8.240 nan 0.000 0.547 401 S N 0.564 116.206 115.700 -0.096 0.000 2.634 401 S HA 0.429 4.905 4.470 0.009 0.000 0.261 401 S C 0.409 174.933 174.600 -0.127 0.000 1.271 401 S CA -0.705 57.411 58.200 -0.140 0.000 0.985 401 S CB 0.592 63.698 63.200 -0.157 0.000 0.968 401 S HN 0.680 nan 8.310 nan 0.000 0.568 402 Q N -0.309 119.313 119.800 -0.297 0.000 1.202 402 Q HA -0.211 4.135 4.340 0.009 0.000 0.374 402 Q C -0.404 175.715 176.000 0.199 0.000 1.006 402 Q CA 1.463 57.056 55.803 -0.348 0.000 0.589 402 Q CB -1.229 27.396 28.738 -0.188 0.000 4.807 402 Q HN 0.864 nan 8.270 nan 0.000 0.528 403 D N 0.085 120.784 120.400 0.498 0.000 2.336 403 D HA 0.071 4.717 4.640 0.009 0.000 0.228 403 D C 0.685 177.115 176.300 0.217 0.000 1.120 403 D CA 0.065 54.313 54.000 0.414 0.000 0.839 403 D CB -0.261 40.864 40.800 0.541 0.000 0.932 403 D HN 0.250 nan 8.370 nan 0.000 0.509 404 N N 0.426 119.173 118.700 0.078 0.000 2.205 404 N HA -0.117 4.628 4.740 0.009 0.000 0.186 404 N C 1.563 176.548 175.510 -0.876 0.000 1.015 404 N CA 0.935 53.679 53.050 -0.510 0.000 0.862 404 N CB -0.316 37.960 38.487 -0.353 0.000 0.986 404 N HN 0.130 nan 8.380 nan 0.000 0.429 405 T N 1.763 116.086 114.554 -0.385 0.000 2.918 405 T HA -0.035 4.321 4.350 0.009 0.000 0.271 405 T C 1.962 176.507 174.700 -0.257 0.000 1.104 405 T CA 0.422 62.348 62.100 -0.291 0.000 1.114 405 T CB -0.071 68.726 68.868 -0.117 0.000 0.855 405 T HN 0.224 nan 8.240 nan 0.000 0.518 406 L N 0.135 121.218 121.223 -0.234 0.000 2.109 406 L HA 0.017 4.362 4.340 0.009 0.000 0.207 406 L C 2.087 178.933 176.870 -0.039 0.000 1.086 406 L CA 1.358 56.155 54.840 -0.071 0.000 0.760 406 L CB -0.312 41.787 42.059 0.067 0.000 0.910 406 L HN 0.446 nan 8.230 nan 0.000 0.437 407 F N -3.190 116.728 119.950 -0.054 0.000 2.653 407 F HA 0.225 4.758 4.527 0.009 0.000 0.288 407 F C 1.891 177.683 175.800 -0.014 0.000 1.121 407 F CA -0.261 57.712 58.000 -0.045 0.000 1.384 407 F CB -0.848 38.107 39.000 -0.076 0.000 1.115 407 F HN -0.235 nan 8.300 nan 0.000 0.599 408 L N 1.394 122.368 121.223 -0.416 0.000 1.997 408 L HA -0.254 4.092 4.340 0.009 0.000 0.216 408 L C 2.164 179.122 176.870 0.148 0.000 1.074 408 L CA 1.975 56.694 54.840 -0.202 0.000 0.763 408 L CB -0.829 40.975 42.059 -0.425 0.000 0.890 408 L HN 0.187 nan 8.230 nan 0.000 0.434 409 D N -0.336 120.089 120.400 0.041 0.000 2.117 409 D HA -0.173 4.473 4.640 0.009 0.000 0.198 409 D C 1.748 178.108 176.300 0.099 0.000 0.982 409 D CA 1.320 55.360 54.000 0.068 0.000 0.828 409 D CB -0.246 40.566 40.800 0.021 0.000 0.967 409 D HN 0.380 nan 8.370 nan 0.000 0.464 410 D N 0.462 120.926 120.400 0.107 0.000 2.178 410 D HA -0.033 4.613 4.640 0.009 0.000 0.202 410 D C 1.719 178.094 176.300 0.125 0.000 0.974 410 D CA 0.379 54.436 54.000 0.094 0.000 0.841 410 D CB 0.100 40.949 40.800 0.080 0.000 0.953 410 D HN 0.247 nan 8.370 nan 0.000 0.478 411 L N 0.747 122.121 121.223 0.252 0.000 2.728 411 L HA 0.127 4.472 4.340 0.009 0.000 0.235 411 L C 0.290 177.249 176.870 0.148 0.000 1.197 411 L CA -0.072 54.931 54.840 0.272 0.000 0.992 411 L CB -0.057 42.301 42.059 0.497 0.000 1.263 411 L HN -0.108 nan 8.230 nan 0.000 0.484 412 K N -1.513 118.957 120.400 0.117 0.000 3.209 412 K HA -0.233 4.092 4.320 0.009 0.000 0.289 412 K C -0.189 176.419 176.600 0.014 0.000 1.191 412 K CA 0.803 57.109 56.287 0.032 0.000 0.851 412 K CB -2.541 29.936 32.500 -0.038 0.000 1.242 412 K HN 0.195 nan 8.250 nan 0.000 0.480 413 F N 2.497 122.481 119.950 0.057 0.000 2.670 413 F HA 0.126 4.660 4.527 0.012 0.000 0.345 413 F C 1.832 177.638 175.800 0.010 0.000 1.303 413 F CA 0.600 58.628 58.000 0.046 0.000 1.172 413 F CB -0.092 38.938 39.000 0.050 0.000 1.602 413 F HN 0.125 nan 8.300 nan 0.000 0.679 414 G N 3.119 111.994 108.800 0.126 0.000 2.554 414 G HA2 0.240 4.205 3.960 0.009 0.000 0.238 414 G HA3 0.240 4.205 3.960 0.009 0.000 0.238 414 G C -2.539 172.405 174.900 0.073 0.000 1.259 414 G CA -1.080 44.073 45.100 0.089 0.000 0.843 414 G HN 0.208 nan 8.290 nan 0.000 0.582 415 P HA 0.257 nan 4.420 nan 0.000 0.269 415 P C 0.494 177.792 177.300 -0.003 0.000 1.209 415 P CA 0.112 63.207 63.100 -0.008 0.000 0.776 415 P CB 1.097 32.797 31.700 -0.000 0.000 0.876 416 G N 0.869 109.600 108.800 -0.114 0.000 2.537 416 G HA2 0.331 4.296 3.960 0.009 0.000 0.323 416 G HA3 0.331 4.296 3.960 0.009 0.000 0.323 416 G C 0.166 175.022 174.900 -0.072 0.000 1.207 416 G CA -0.576 44.510 45.100 -0.023 0.000 0.976 416 G HN 0.513 nan 8.290 nan 0.000 0.487 417 D N -0.495 119.902 120.400 -0.004 0.000 2.350 417 D HA 0.056 4.701 4.640 0.009 0.000 0.213 417 D C 1.223 177.396 176.300 -0.212 0.000 1.031 417 D CA 0.021 53.962 54.000 -0.098 0.000 0.861 417 D CB -0.029 40.786 40.800 0.026 0.000 0.926 417 D HN 0.485 nan 8.370 nan 0.000 0.520 418 G N 0.348 109.109 108.800 -0.065 0.000 2.380 418 G HA2 0.307 4.272 3.960 0.009 0.000 0.242 418 G HA3 0.307 4.272 3.960 0.009 0.000 0.242 418 G C -0.988 173.845 174.900 -0.112 0.000 1.298 418 G CA -0.292 44.869 45.100 0.102 0.000 0.878 418 G HN 0.097 nan 8.290 nan 0.000 0.542 419 F N 1.319 121.414 119.950 0.242 0.000 2.449 419 F HA 0.362 4.896 4.527 0.011 0.000 0.342 419 F C 0.278 176.130 175.800 0.086 0.000 1.127 419 F CA -0.751 57.323 58.000 0.123 0.000 0.975 419 F CB 2.144 41.193 39.000 0.082 0.000 1.146 419 F HN 0.165 nan 8.300 nan 0.000 0.444 420 L N 4.412 125.690 121.223 0.092 0.000 2.272 420 L HA 0.442 4.788 4.340 0.009 0.000 0.289 420 L C -0.926 175.802 176.870 -0.237 0.000 1.032 420 L CA -0.452 54.308 54.840 -0.134 0.000 0.810 420 L CB 0.856 42.660 42.059 -0.424 0.000 1.205 420 L HN 0.670 nan 8.230 nan 0.000 0.422 421 N N 4.576 123.112 118.700 -0.273 0.000 2.422 421 N HA 0.366 5.112 4.740 0.009 0.000 0.266 421 N C -1.366 173.705 175.510 -0.731 0.000 1.007 421 N CA -0.428 52.368 53.050 -0.423 0.000 0.941 421 N CB 1.010 39.240 38.487 -0.428 0.000 1.115 421 N HN 0.275 nan 8.380 nan 0.000 0.492 422 F N 2.538 122.191 119.950 -0.495 0.000 2.411 422 F HA 0.368 4.900 4.527 0.009 0.000 0.350 422 F C -0.223 175.214 175.800 -0.604 0.000 1.114 422 F CA -0.522 57.238 58.000 -0.400 0.000 1.135 422 F CB 0.340 39.218 39.000 -0.202 0.000 1.120 422 F HN 0.355 nan 8.300 nan 0.000 0.495 423 Y N 2.726 122.847 120.300 -0.298 0.000 2.485 423 Y HA 0.679 5.235 4.550 0.009 0.000 0.345 423 Y C -0.543 175.149 175.900 -0.347 0.000 0.998 423 Y CA -1.210 56.585 58.100 -0.509 0.000 1.059 423 Y CB 1.575 39.336 38.460 -1.164 0.000 1.234 423 Y HN 0.299 nan 8.280 nan 0.000 0.461 424 L N 3.004 124.322 121.223 0.159 0.000 2.313 424 L HA 0.383 4.728 4.340 0.009 0.000 0.283 424 L C -1.014 176.209 176.870 0.587 0.000 1.013 424 L CA -0.637 54.413 54.840 0.350 0.000 0.816 424 L CB 1.284 43.492 42.059 0.249 0.000 1.236 424 L HN 0.535 nan 8.230 nan 0.000 0.419 425 F N 5.034 125.327 119.950 0.571 0.000 2.421 425 F HA 0.204 4.737 4.527 0.009 0.000 0.358 425 F C 1.133 177.156 175.800 0.373 0.000 1.115 425 F CA 0.007 58.271 58.000 0.440 0.000 1.160 425 F CB 0.103 39.257 39.000 0.256 0.000 1.123 425 F HN 0.730 nan 8.300 nan 0.000 0.508 426 N N 5.608 124.201 118.700 -0.180 0.000 2.814 426 N HA -0.278 4.467 4.740 0.009 0.000 0.247 426 N C -1.839 173.800 175.510 0.216 0.000 1.089 426 N CA 0.364 53.375 53.050 -0.065 0.000 0.682 426 N CB -1.129 37.337 38.487 -0.035 0.000 0.970 426 N HN 0.759 nan 8.380 nan 0.000 0.554 427 Y N 0.007 120.293 120.300 -0.023 0.000 2.314 427 Y HA 0.328 4.884 4.550 0.009 0.000 0.317 427 Y C -0.681 175.193 175.900 -0.042 0.000 1.234 427 Y CA -0.747 57.308 58.100 -0.074 0.000 1.111 427 Y CB 0.838 39.212 38.460 -0.143 0.000 1.283 427 Y HN 0.098 nan 8.280 nan 0.000 0.418 428 R N 3.382 123.670 120.500 -0.352 0.000 2.543 428 R HA 0.771 5.116 4.340 0.009 0.000 0.277 428 R C -0.930 175.276 176.300 -0.155 0.000 1.074 428 R CA 0.270 56.237 56.100 -0.221 0.000 1.076 428 R CB 0.804 30.958 30.300 -0.244 0.000 0.993 428 R HN 0.643 nan 8.270 nan 0.000 0.459 429 A N 3.016 125.824 122.820 -0.020 0.000 2.540 429 A HA 0.294 4.619 4.320 0.009 0.000 0.297 429 A C -1.094 176.495 177.584 0.008 0.000 1.056 429 A CA -0.919 51.139 52.037 0.035 0.000 0.700 429 A CB 1.197 20.276 19.000 0.132 0.000 1.280 429 A HN 0.611 nan 8.150 nan 0.000 0.398 430 K N 2.031 122.432 120.400 0.002 0.000 2.382 430 K HA 0.308 4.634 4.320 0.009 0.000 0.275 430 K C -2.376 174.224 176.600 -0.000 0.000 1.009 430 K CA -1.293 54.991 56.287 -0.004 0.000 0.970 430 K CB 0.201 32.697 32.500 -0.008 0.000 0.934 430 K HN 0.362 nan 8.250 nan 0.000 0.479 431 P HA -0.142 nan 4.420 nan 0.000 0.252 431 P C -0.604 176.690 177.300 -0.011 0.000 1.147 431 P CA 0.861 63.957 63.100 -0.008 0.000 0.779 431 P CB 0.053 31.750 31.700 -0.005 0.000 0.733 432 I N 2.767 123.325 120.570 -0.020 0.000 2.395 432 I HA 0.104 4.280 4.170 0.009 0.000 0.289 432 I C 1.278 177.374 176.117 -0.034 0.000 1.023 432 I CA -0.570 60.714 61.300 -0.026 0.000 1.350 432 I CB 0.868 38.838 38.000 -0.050 0.000 1.409 432 I HN 0.286 nan 8.210 nan 0.000 0.507 433 T N 1.950 116.495 114.554 -0.015 0.000 2.946 433 T HA 0.109 4.465 4.350 0.009 0.000 0.311 433 T C 1.031 175.712 174.700 -0.031 0.000 1.063 433 T CA -0.258 61.836 62.100 -0.009 0.000 1.139 433 T CB 1.186 70.063 68.868 0.015 0.000 0.994 433 T HN 0.864 nan 8.240 nan 0.000 0.547 434 G N 0.084 108.872 108.800 -0.021 0.000 3.159 434 G HA2 0.483 4.448 3.960 0.009 0.000 0.232 434 G HA3 0.483 4.448 3.960 0.009 0.000 0.232 434 G C 1.087 175.978 174.900 -0.016 0.000 1.116 434 G CA -0.046 45.034 45.100 -0.033 0.000 0.767 434 G HN 1.828 nan 8.290 nan 0.000 0.547 435 G N -0.306 108.495 108.800 0.001 0.000 2.157 435 G HA2 -0.226 3.740 3.960 0.009 0.000 0.239 435 G HA3 -0.226 3.740 3.960 0.009 0.000 0.239 435 G C 0.147 175.052 174.900 0.007 0.000 0.982 435 G CA 0.138 45.238 45.100 -0.001 0.000 0.650 435 G HN 0.455 nan 8.290 nan 0.000 0.527 436 L N 0.751 121.990 121.223 0.027 0.000 2.296 436 L HA 0.422 4.767 4.340 0.009 0.000 0.286 436 L C 0.453 177.342 176.870 0.033 0.000 1.023 436 L CA -0.851 54.016 54.840 0.045 0.000 0.812 436 L CB 1.430 43.543 42.059 0.090 0.000 1.223 436 L HN 0.146 nan 8.230 nan 0.000 0.421 437 N N 3.733 122.450 118.700 0.029 0.000 2.525 437 N HA 0.127 4.872 4.740 0.009 0.000 0.271 437 N C -1.705 173.820 175.510 0.024 0.000 1.194 437 N CA -1.197 51.865 53.050 0.020 0.000 0.964 437 N CB 0.993 39.490 38.487 0.016 0.000 1.126 437 N HN 0.362 nan 8.380 nan 0.000 0.452 438 P HA -0.221 nan 4.420 nan 0.000 0.218 438 P C 0.097 177.404 177.300 0.013 0.000 1.147 438 P CA 1.274 64.378 63.100 0.007 0.000 0.827 438 P CB 0.026 31.726 31.700 0.000 0.000 0.778 439 D N -2.534 117.879 120.400 0.022 0.000 2.370 439 D HA -0.002 4.644 4.640 0.009 0.000 0.230 439 D C 0.222 176.556 176.300 0.056 0.000 1.143 439 D CA -0.351 53.667 54.000 0.030 0.000 0.834 439 D CB -0.802 40.013 40.800 0.025 0.000 0.944 439 D HN -0.049 nan 8.370 nan 0.000 0.504 440 N N -0.021 118.724 118.700 0.074 0.000 2.900 440 N HA -0.200 4.546 4.740 0.009 0.000 0.240 440 N C -0.075 175.499 175.510 0.107 0.000 0.953 440 N CA 1.253 54.386 53.050 0.138 0.000 0.950 440 N CB -1.676 36.941 38.487 0.216 0.000 1.102 440 N HN 0.617 nan 8.380 nan 0.000 0.593 441 S N 0.353 116.092 115.700 0.064 0.000 2.593 441 S HA 0.264 4.740 4.470 0.009 0.000 0.269 441 S C 0.318 174.934 174.600 0.026 0.000 1.334 441 S CA -0.675 57.548 58.200 0.040 0.000 1.015 441 S CB 1.037 64.254 63.200 0.029 0.000 0.912 441 S HN 0.181 nan 8.310 nan 0.000 0.541 442 N N 1.874 120.578 118.700 0.006 0.000 2.468 442 N HA 0.034 4.779 4.740 0.009 0.000 0.265 442 N C -0.869 174.636 175.510 -0.008 0.000 1.199 442 N CA 0.030 53.071 53.050 -0.015 0.000 0.928 442 N CB 0.429 38.890 38.487 -0.043 0.000 1.059 442 N HN 0.725 nan 8.380 nan 0.000 0.467 443 D N 2.669 123.066 120.400 -0.005 0.000 2.551 443 D HA 0.073 4.719 4.640 0.009 0.000 0.223 443 D C 1.569 177.876 176.300 0.013 0.000 1.144 443 D CA -0.472 53.533 54.000 0.008 0.000 1.025 443 D CB -0.241 40.568 40.800 0.016 0.000 1.085 443 D HN 0.541 nan 8.370 nan 0.000 0.506 444 I N -0.460 120.114 120.570 0.007 0.000 2.700 444 I HA -0.197 3.978 4.170 0.009 0.000 0.261 444 I C 1.482 177.626 176.117 0.044 0.000 1.219 444 I CA 0.683 61.991 61.300 0.013 0.000 1.463 444 I CB -0.150 37.853 38.000 0.006 0.000 1.092 444 I HN 0.071 nan 8.210 nan 0.000 0.452 445 K N 1.748 122.175 120.400 0.045 0.000 2.005 445 K HA 0.062 4.388 4.320 0.009 0.000 0.206 445 K C 1.897 178.560 176.600 0.105 0.000 1.044 445 K CA 1.033 57.352 56.287 0.055 0.000 0.942 445 K CB -0.172 32.338 32.500 0.018 0.000 0.727 445 K HN 0.325 nan 8.250 nan 0.000 0.439 446 R N 0.556 121.111 120.500 0.092 0.000 2.365 446 R HA 0.220 4.566 4.340 0.009 0.000 0.223 446 R C 0.181 176.659 176.300 0.297 0.000 0.899 446 R CA -0.202 55.981 56.100 0.138 0.000 1.059 446 R CB 0.414 30.699 30.300 -0.026 0.000 1.086 446 R HN 0.142 nan 8.270 nan 0.000 0.522 447 R N 0.056 120.668 120.500 0.187 0.000 3.878 447 R HA -0.233 4.112 4.340 0.009 0.000 0.446 447 R C -0.091 176.286 176.300 0.128 0.000 0.241 447 R CA 1.453 57.639 56.100 0.144 0.000 1.411 447 R CB -1.347 29.055 30.300 0.170 0.000 1.019 447 R HN 0.233 nan 8.270 nan 0.000 0.555 448 S N -1.001 114.788 115.700 0.149 0.000 2.570 448 S HA 0.456 4.931 4.470 0.009 0.000 0.286 448 S C -0.395 174.335 174.600 0.217 0.000 1.099 448 S CA -0.751 57.513 58.200 0.105 0.000 0.913 448 S CB 1.795 64.989 63.200 -0.010 0.000 1.085 448 S HN 0.484 nan 8.310 nan 0.000 0.480 449 N N 1.350 120.136 118.700 0.144 0.000 2.205 449 N HA 0.217 4.963 4.740 0.009 0.000 0.201 449 N C -0.634 174.916 175.510 0.068 0.000 1.128 449 N CA 0.164 53.369 53.050 0.258 0.000 0.867 449 N CB 0.618 39.199 38.487 0.157 0.000 0.996 449 N HN 0.373 nan 8.380 nan 0.000 0.503 450 V N 0.476 120.262 119.914 -0.214 0.000 2.455 450 V HA 0.306 4.432 4.120 0.009 0.000 0.273 450 V C 1.439 177.160 176.094 -0.622 0.000 1.045 450 V CA 0.043 62.095 62.300 -0.413 0.000 0.976 450 V CB 1.182 32.618 31.823 -0.645 0.000 0.993 450 V HN 0.227 nan 8.190 nan 0.000 0.475 451 G N 4.062 112.606 108.800 -0.427 0.000 2.673 451 G HA2 0.127 4.093 3.960 0.009 0.000 0.208 451 G HA3 0.127 4.093 3.960 0.009 0.000 0.208 451 G C 0.549 175.439 174.900 -0.016 0.000 1.128 451 G CA 0.547 45.403 45.100 -0.406 0.000 0.805 451 G HN 0.700 nan 8.290 nan 0.000 0.526 452 V N -0.065 119.885 119.914 0.060 0.000 2.775 452 V HA 0.618 4.743 4.120 0.009 0.000 0.299 452 V C -0.227 175.904 176.094 0.062 0.000 1.062 452 V CA -1.038 61.413 62.300 0.252 0.000 1.063 452 V CB 1.519 33.494 31.823 0.254 0.000 0.994 452 V HN -0.062 nan 8.190 nan 0.000 0.483 453 V N 5.556 125.463 119.914 -0.012 0.000 2.376 453 V HA 0.414 4.540 4.120 0.009 0.000 0.287 453 V C 0.252 176.518 176.094 0.287 0.000 1.015 453 V CA -0.514 61.793 62.300 0.013 0.000 0.834 453 V CB 1.165 32.804 31.823 -0.307 0.000 1.001 453 V HN 0.857 nan 8.190 nan 0.000 0.428 454 M N 4.196 123.998 119.600 0.335 0.000 2.197 454 M HA 0.527 5.013 4.480 0.009 0.000 0.305 454 M C -0.054 176.452 176.300 0.344 0.000 1.162 454 M CA -0.079 55.401 55.300 0.301 0.000 1.099 454 M CB 1.123 33.849 32.600 0.210 0.000 1.430 454 M HN 0.409 nan 8.290 nan 0.000 0.481 455 L N 0.000 121.378 121.223 0.259 0.000 2.949 455 L HA 0.000 4.346 4.340 0.009 0.000 0.249 455 L CA 0.000 55.032 54.840 0.319 0.000 0.813 455 L CB 0.000 42.220 42.059 0.268 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502