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 3f4d_1_B DATA FIRST_RESID 3 DATA SEQUENCE KTVETVLGPV PVEQLGKTLI HEHFLFGYPG FQGDVTRGTF REDEALRVAV DATA SEQUENCE EAAEKMKRHG IQTVVDPTPN DCGRNPAFLR RVAEETGLNI ICATGYYYEG DATA SEQUENCE EGAPPYFQFR RLLGTAEDDI YDMFMAELTE GIADTGIKAG VIXLASSKGR DATA SEQUENCE ITEYEKMFFR AAARAQKETG AVIITHTQEG TMGPEQAAYL LEHGADPKKI DATA SEQUENCE VIGHMCGNTD PDYHRKTLAY GVYIAFDRFG IQGMVGAPTD EERVRTLLAL DATA SEQUENCE LRDGYEKQIM LSHDTVNVWL GRPFTLPEPF AEMMKNWHVE HLFVNIIPAL DATA SEQUENCE KNEGIRDEVL EQMFIGNPAA LFSA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.018 0.000 0.988 3 K CA 0.000 56.304 56.287 0.029 0.000 0.838 3 K CB 0.000 32.513 32.500 0.021 0.000 1.064 4 T N -0.821 113.740 114.554 0.012 0.000 2.912 4 T HA 0.763 5.760 4.350 1.077 0.000 0.288 4 T C -0.595 174.093 174.700 -0.021 0.000 1.030 4 T CA -0.749 61.345 62.100 -0.009 0.000 1.020 4 T CB 2.496 71.357 68.868 -0.012 0.000 1.056 4 T HN 0.113 nan 8.240 nan 0.000 0.480 5 V N 1.041 120.915 119.914 -0.067 0.000 2.841 5 V HA 0.431 5.197 4.120 1.077 0.000 0.310 5 V C -0.984 175.036 176.094 -0.124 0.000 1.090 5 V CA -0.862 61.368 62.300 -0.117 0.000 0.930 5 V CB 2.038 33.694 31.823 -0.278 0.000 1.014 5 V HN 1.010 nan 8.190 nan 0.000 0.425 6 E N 3.782 123.921 120.200 -0.102 0.000 2.299 6 E HA 0.312 5.308 4.350 1.077 0.000 0.272 6 E C 0.055 176.592 176.600 -0.105 0.000 1.043 6 E CA 0.102 56.454 56.400 -0.081 0.000 0.895 6 E CB 1.235 30.907 29.700 -0.048 0.000 1.011 6 E HN 0.877 nan 8.360 nan 0.000 0.432 7 T N -2.382 112.120 114.554 -0.088 0.000 2.927 7 T HA 0.247 5.244 4.350 1.077 0.000 0.286 7 T C 1.206 175.870 174.700 -0.060 0.000 1.040 7 T CA -0.516 61.533 62.100 -0.086 0.000 1.010 7 T CB 1.171 69.985 68.868 -0.090 0.000 1.177 7 T HN 0.180 nan 8.240 nan 0.000 0.546 8 V N -0.419 119.461 119.914 -0.057 0.000 3.330 8 V HA 0.213 4.979 4.120 1.077 0.000 0.273 8 V C 1.058 177.121 176.094 -0.053 0.000 1.179 8 V CA 1.073 63.343 62.300 -0.049 0.000 1.174 8 V CB -1.393 30.394 31.823 -0.059 0.000 0.794 8 V HN 0.738 nan 8.190 nan 0.000 0.527 9 L N 1.060 122.249 121.223 -0.056 0.000 3.168 9 L HA 0.680 5.666 4.340 1.077 0.000 0.277 9 L C 0.970 177.814 176.870 -0.044 0.000 1.245 9 L CA 0.217 55.026 54.840 -0.052 0.000 1.035 9 L CB 0.009 42.033 42.059 -0.058 0.000 1.399 9 L HN 0.631 nan 8.230 nan 0.000 0.580 10 G N 1.414 110.189 108.800 -0.041 0.000 2.710 10 G HA2 -0.160 4.446 3.960 1.077 0.000 0.668 10 G HA3 -0.160 4.446 3.960 1.077 0.000 0.668 10 G C -2.861 172.013 174.900 -0.043 0.000 1.320 10 G CA -1.044 44.035 45.100 -0.035 0.000 0.860 10 G HN 0.010 nan 8.290 nan 0.000 0.538 11 P HA 0.365 nan 4.420 nan 0.000 0.262 11 P C -0.206 177.068 177.300 -0.044 0.000 1.182 11 P CA 0.240 63.316 63.100 -0.040 0.000 0.761 11 P CB 1.181 32.866 31.700 -0.025 0.000 0.795 12 V N 5.783 125.663 119.914 -0.057 0.000 2.823 12 V HA 0.425 5.191 4.120 1.077 0.000 0.312 12 V C -2.184 173.882 176.094 -0.048 0.000 1.072 12 V CA -2.270 59.996 62.300 -0.055 0.000 0.937 12 V CB 2.449 34.227 31.823 -0.074 0.000 1.013 12 V HN 0.529 nan 8.190 nan 0.000 0.430 13 P HA 0.189 nan 4.420 nan 0.000 0.281 13 P C 0.888 178.179 177.300 -0.015 0.000 1.252 13 P CA 0.066 63.156 63.100 -0.017 0.000 0.778 13 P CB 1.614 33.309 31.700 -0.007 0.000 0.895 14 V N 3.618 123.531 119.914 -0.001 0.000 2.278 14 V HA -0.250 4.516 4.120 1.077 0.000 0.251 14 V C 2.343 178.458 176.094 0.035 0.000 1.062 14 V CA 2.439 64.752 62.300 0.022 0.000 1.038 14 V CB -1.286 30.577 31.823 0.066 0.000 0.646 14 V HN 0.668 nan 8.190 nan 0.000 0.447 15 E N 0.122 120.342 120.200 0.033 0.000 2.526 15 E HA -0.194 4.802 4.350 1.077 0.000 0.198 15 E C 1.536 178.151 176.600 0.025 0.000 1.091 15 E CA 0.843 57.264 56.400 0.035 0.000 0.880 15 E CB -0.089 29.630 29.700 0.031 0.000 0.873 15 E HN 0.646 nan 8.360 nan 0.000 0.527 16 Q N 0.095 119.903 119.800 0.014 0.000 2.217 16 Q HA 0.240 5.226 4.340 1.077 0.000 0.217 16 Q C 2.089 178.091 176.000 0.004 0.000 0.844 16 Q CA -0.178 55.629 55.803 0.006 0.000 0.957 16 Q CB 0.543 29.278 28.738 -0.006 0.000 1.127 16 Q HN 0.360 nan 8.270 nan 0.000 0.503 17 L N -0.201 121.028 121.223 0.010 0.000 2.083 17 L HA -0.121 4.865 4.340 1.077 0.000 0.209 17 L C 1.421 178.314 176.870 0.038 0.000 1.083 17 L CA 1.262 56.109 54.840 0.011 0.000 0.752 17 L CB -0.807 41.263 42.059 0.019 0.000 0.899 17 L HN 0.335 nan 8.230 nan 0.000 0.433 18 G N 0.094 108.926 108.800 0.053 0.000 2.552 18 G HA2 -0.377 4.229 3.960 1.077 0.000 0.265 18 G HA3 -0.377 4.229 3.960 1.077 0.000 0.265 18 G C -0.008 174.951 174.900 0.098 0.000 1.234 18 G CA 0.094 45.231 45.100 0.062 0.000 0.944 18 G HN 0.251 nan 8.290 nan 0.000 0.568 19 K N 1.039 121.495 120.400 0.093 0.000 2.412 19 K HA 0.470 5.436 4.320 1.077 0.000 0.284 19 K C -0.297 176.414 176.600 0.186 0.000 1.046 19 K CA 0.807 57.182 56.287 0.145 0.000 0.999 19 K CB -0.021 32.514 32.500 0.059 0.000 0.941 19 K HN 0.549 nan 8.250 nan 0.000 0.474 20 T N 4.356 119.083 114.554 0.289 0.000 2.876 20 T HA 0.376 5.373 4.350 1.077 0.000 0.289 20 T C -0.623 174.285 174.700 0.347 0.000 1.014 20 T CA -0.729 61.531 62.100 0.267 0.000 0.986 20 T CB 0.947 69.940 68.868 0.207 0.000 1.021 20 T HN 0.399 nan 8.240 nan 0.000 0.458 21 L N 3.332 124.725 121.223 0.284 0.000 2.277 21 L HA 0.414 5.400 4.340 1.077 0.000 0.284 21 L C 0.906 177.887 176.870 0.185 0.000 1.028 21 L CA -0.618 54.385 54.840 0.271 0.000 0.835 21 L CB 1.071 43.305 42.059 0.292 0.000 1.215 21 L HN 0.607 nan 8.230 nan 0.000 0.425 22 I N 2.011 122.673 120.570 0.154 0.000 2.916 22 I HA -0.132 4.684 4.170 1.077 0.000 0.267 22 I C 0.446 176.663 176.117 0.167 0.000 1.263 22 I CA 1.144 62.528 61.300 0.140 0.000 1.471 22 I CB -0.368 37.686 38.000 0.089 0.000 1.089 22 I HN 0.536 nan 8.210 nan 0.000 0.468 23 H N 0.569 119.672 119.070 0.054 0.000 3.221 23 H HA 0.390 5.585 4.556 1.066 0.000 0.324 23 H C -1.246 174.055 175.328 -0.044 0.000 1.212 23 H CA -0.574 55.481 56.048 0.011 0.000 1.624 23 H CB 0.372 30.187 29.762 0.087 0.000 1.899 23 H HN 0.018 nan 8.280 nan 0.000 0.538 24 E N 2.961 123.078 120.200 -0.138 0.000 2.366 24 E HA 0.239 5.235 4.350 1.077 0.000 0.278 24 E C -0.991 175.301 176.600 -0.513 0.000 0.923 24 E CA -0.868 55.409 56.400 -0.204 0.000 0.761 24 E CB 2.021 31.605 29.700 -0.194 0.000 1.231 24 E HN 0.584 nan 8.360 nan 0.000 0.443 25 H N 1.831 120.772 119.070 -0.215 0.000 2.511 25 H HA 0.280 5.504 4.556 1.113 0.000 0.328 25 H C 0.361 175.506 175.328 -0.305 0.000 1.044 25 H CA -0.310 55.620 56.048 -0.196 0.000 1.212 25 H CB 0.916 30.593 29.762 -0.142 0.000 1.428 25 H HN 0.433 nan 8.280 nan 0.000 0.483 26 F N 1.280 121.272 119.950 0.070 0.000 2.234 26 F HA -0.027 5.153 4.527 1.088 0.000 0.296 26 F C 0.373 176.195 175.800 0.036 0.000 1.089 26 F CA 0.630 58.681 58.000 0.085 0.000 1.343 26 F CB 0.451 39.562 39.000 0.184 0.000 1.040 26 F HN 0.213 nan 8.300 nan 0.000 0.498 27 L N -1.256 120.055 121.223 0.147 0.000 2.401 27 L HA 0.483 5.469 4.340 1.077 0.000 0.266 27 L C -1.318 175.485 176.870 -0.111 0.000 0.991 27 L CA -0.985 53.807 54.840 -0.080 0.000 0.818 27 L CB 2.024 43.944 42.059 -0.232 0.000 1.321 27 L HN -0.096 nan 8.230 nan 0.000 0.413 28 F N 0.629 120.286 119.950 -0.488 0.000 2.672 28 F HA 0.719 5.949 4.527 1.172 0.000 0.311 28 F C -0.493 174.931 175.800 -0.626 0.000 1.113 28 F CA -0.410 57.225 58.000 -0.609 0.000 0.996 28 F CB 2.215 40.733 39.000 -0.803 0.000 1.286 28 F HN 0.454 nan 8.300 nan 0.000 0.441 29 G N 3.338 111.398 108.800 -1.232 0.000 2.731 29 G HA2 0.471 5.077 3.960 1.077 0.000 0.298 29 G HA3 0.471 5.077 3.960 1.077 0.000 0.298 29 G C -2.340 172.184 174.900 -0.627 0.000 1.424 29 G CA -0.613 43.990 45.100 -0.828 0.000 1.029 29 G HN 0.483 nan 8.290 nan 0.000 0.518 30 Y N 1.449 121.805 120.300 0.093 0.000 2.425 30 Y HA 0.288 5.426 4.550 0.981 0.000 0.331 30 Y C -1.618 174.418 175.900 0.226 0.000 1.157 30 Y CA -1.629 56.580 58.100 0.182 0.000 1.372 30 Y CB 0.722 39.339 38.460 0.262 0.000 1.253 30 Y HN 0.276 nan 8.280 nan 0.000 0.536 31 P HA 0.006 nan 4.420 nan 0.000 0.259 31 P C 0.680 178.039 177.300 0.100 0.000 1.163 31 P CA 2.063 65.254 63.100 0.152 0.000 0.760 31 P CB 0.305 32.070 31.700 0.108 0.000 0.762 32 G N 3.080 111.852 108.800 -0.046 0.000 2.284 32 G HA2 -0.294 4.312 3.960 1.077 0.000 0.201 32 G HA3 -0.294 4.312 3.960 1.077 0.000 0.201 32 G C 0.765 175.620 174.900 -0.074 0.000 0.998 32 G CA 0.162 45.224 45.100 -0.064 0.000 0.651 32 G HN 0.515 nan 8.290 nan 0.000 0.489 33 F N 1.892 121.850 119.950 0.013 0.000 2.202 33 F HA 0.030 5.210 4.527 1.087 0.000 0.301 33 F C 2.314 178.111 175.800 -0.004 0.000 1.082 33 F CA 2.103 60.115 58.000 0.019 0.000 1.313 33 F CB -0.729 38.280 39.000 0.016 0.000 1.024 33 F HN 0.273 nan 8.300 nan 0.000 0.495 34 Q N 1.487 120.733 119.800 -0.922 0.000 2.135 34 Q HA 0.004 4.990 4.340 1.077 0.000 0.204 34 Q C 2.441 178.301 176.000 -0.235 0.000 0.981 34 Q CA 1.614 57.052 55.803 -0.609 0.000 0.856 34 Q CB -1.242 27.064 28.738 -0.719 0.000 0.902 34 Q HN 0.608 nan 8.270 nan 0.000 0.425 35 G N 0.134 108.820 108.800 -0.189 0.000 2.598 35 G HA2 -0.181 4.426 3.960 1.077 0.000 0.215 35 G HA3 -0.181 4.426 3.960 1.077 0.000 0.215 35 G C 0.346 175.224 174.900 -0.037 0.000 1.131 35 G CA 0.559 45.601 45.100 -0.096 0.000 0.785 35 G HN 0.240 nan 8.290 nan 0.000 0.539 36 D N -0.250 120.147 120.400 -0.004 0.000 2.755 36 D HA 0.152 5.438 4.640 1.077 0.000 0.257 36 D C 1.801 178.140 176.300 0.066 0.000 1.291 36 D CA -0.387 53.638 54.000 0.041 0.000 0.836 36 D CB 0.418 41.261 40.800 0.072 0.000 1.059 36 D HN -0.050 nan 8.370 nan 0.000 0.486 37 V N -0.196 119.744 119.914 0.043 0.000 2.490 37 V HA -0.191 4.575 4.120 1.077 0.000 0.250 37 V C 1.914 178.046 176.094 0.062 0.000 1.061 37 V CA 2.299 64.637 62.300 0.064 0.000 1.064 37 V CB -0.295 31.549 31.823 0.036 0.000 0.670 37 V HN 0.318 nan 8.190 nan 0.000 0.461 38 T N 0.201 114.781 114.554 0.042 0.000 2.708 38 T HA -0.132 4.864 4.350 1.077 0.000 0.266 38 T C 1.987 176.714 174.700 0.045 0.000 1.037 38 T CA 1.502 63.625 62.100 0.037 0.000 1.146 38 T CB -0.209 68.674 68.868 0.025 0.000 0.865 38 T HN 0.344 nan 8.240 nan 0.000 0.435 39 R N 0.325 120.855 120.500 0.051 0.000 2.280 39 R HA 0.207 5.193 4.340 1.077 0.000 0.195 39 R C 1.456 177.801 176.300 0.076 0.000 0.935 39 R CA 0.219 56.352 56.100 0.055 0.000 1.033 39 R CB 0.347 30.676 30.300 0.049 0.000 0.964 39 R HN 0.364 nan 8.270 nan 0.000 0.489 40 G N 1.234 110.092 108.800 0.096 0.000 4.828 40 G HA2 0.113 4.719 3.960 1.077 0.000 0.294 40 G HA3 0.113 4.719 3.960 1.077 0.000 0.294 40 G C -0.222 174.769 174.900 0.152 0.000 1.288 40 G CA -0.257 44.921 45.100 0.130 0.000 0.987 40 G HN -0.091 nan 8.290 nan 0.000 0.587 41 T N 0.958 115.586 114.554 0.123 0.000 2.903 41 T HA 0.160 5.156 4.350 1.077 0.000 0.314 41 T C -0.223 174.594 174.700 0.194 0.000 1.078 41 T CA 0.190 62.373 62.100 0.139 0.000 1.114 41 T CB 1.098 70.019 68.868 0.089 0.000 0.987 41 T HN 0.203 nan 8.240 nan 0.000 0.548 42 F N 3.017 122.989 119.950 0.037 0.000 2.412 42 F HA 0.373 5.544 4.527 1.074 0.000 0.348 42 F C 0.548 176.351 175.800 0.005 0.000 1.102 42 F CA -1.211 56.792 58.000 0.006 0.000 1.196 42 F CB 0.481 39.472 39.000 -0.015 0.000 1.144 42 F HN 0.232 nan 8.300 nan 0.000 0.541 43 R N 5.787 125.929 120.500 -0.596 0.000 2.423 43 R HA 0.129 5.115 4.340 1.077 0.000 0.293 43 R C 1.093 176.929 176.300 -0.774 0.000 1.196 43 R CA -0.390 55.405 56.100 -0.507 0.000 1.262 43 R CB 0.561 30.725 30.300 -0.227 0.000 1.116 43 R HN 0.777 nan 8.270 nan 0.000 0.566 44 E N 1.816 121.557 120.200 -0.765 0.000 2.041 44 E HA -0.259 4.737 4.350 1.077 0.000 0.227 44 E C 0.831 177.325 176.600 -0.177 0.000 1.039 44 E CA 1.733 57.860 56.400 -0.456 0.000 0.904 44 E CB 0.231 29.849 29.700 -0.137 0.000 0.808 44 E HN 0.448 nan 8.360 nan 0.000 0.510 45 D N 0.402 120.740 120.400 -0.104 0.000 2.192 45 D HA -0.223 5.064 4.640 1.077 0.000 0.189 45 D C 1.954 178.232 176.300 -0.037 0.000 1.007 45 D CA 1.967 55.938 54.000 -0.049 0.000 0.859 45 D CB -0.293 40.479 40.800 -0.047 0.000 0.936 45 D HN 0.326 nan 8.370 nan 0.000 0.447 46 E N 0.782 120.940 120.200 -0.071 0.000 2.072 46 E HA -0.048 4.948 4.350 1.077 0.000 0.191 46 E C 2.134 178.736 176.600 0.004 0.000 0.985 46 E CA 1.095 57.472 56.400 -0.038 0.000 0.801 46 E CB -0.230 29.437 29.700 -0.054 0.000 0.750 46 E HN 0.276 nan 8.360 nan 0.000 0.452 47 A N 0.947 123.749 122.820 -0.029 0.000 1.933 47 A HA -0.147 4.819 4.320 1.077 0.000 0.218 47 A C 2.148 179.939 177.584 0.344 0.000 1.175 47 A CA 1.104 53.206 52.037 0.108 0.000 0.628 47 A CB -0.521 18.462 19.000 -0.029 0.000 0.814 47 A HN 0.249 nan 8.150 nan 0.000 0.444 48 L N -0.359 121.044 121.223 0.300 0.000 2.141 48 L HA -0.038 4.948 4.340 1.077 0.000 0.209 48 L C 2.355 179.267 176.870 0.069 0.000 1.094 48 L CA 1.955 56.901 54.840 0.176 0.000 0.763 48 L CB -0.547 41.537 42.059 0.042 0.000 0.908 48 L HN 0.454 nan 8.230 nan 0.000 0.437 49 R N -1.175 119.362 120.500 0.061 0.000 2.066 49 R HA -0.103 4.883 4.340 1.077 0.000 0.232 49 R C 2.030 178.363 176.300 0.056 0.000 1.131 49 R CA 1.787 57.907 56.100 0.034 0.000 0.955 49 R CB -0.201 30.110 30.300 0.019 0.000 0.851 49 R HN 0.328 nan 8.270 nan 0.000 0.432 50 V N 1.108 121.075 119.914 0.088 0.000 2.358 50 V HA -0.182 4.585 4.120 1.077 0.000 0.246 50 V C 2.516 178.703 176.094 0.154 0.000 1.047 50 V CA 1.764 64.123 62.300 0.099 0.000 1.035 50 V CB -0.713 31.167 31.823 0.094 0.000 0.658 50 V HN 0.500 nan 8.190 nan 0.000 0.452 51 A N 0.914 123.870 122.820 0.227 0.000 1.865 51 A HA -0.194 4.773 4.320 1.077 0.000 0.217 51 A C 2.429 180.124 177.584 0.185 0.000 1.191 51 A CA 2.684 54.912 52.037 0.318 0.000 0.623 51 A CB -0.923 18.252 19.000 0.292 0.000 0.826 51 A HN 0.615 nan 8.150 nan 0.000 0.444 52 V N -2.205 117.732 119.914 0.039 0.000 2.358 52 V HA -0.194 4.572 4.120 1.077 0.000 0.246 52 V C 2.149 178.272 176.094 0.047 0.000 1.047 52 V CA 2.557 64.852 62.300 -0.007 0.000 1.035 52 V CB -1.141 30.650 31.823 -0.054 0.000 0.658 52 V HN 0.463 nan 8.190 nan 0.000 0.452 53 E N 1.155 121.388 120.200 0.055 0.000 2.118 53 E HA -0.089 4.907 4.350 1.077 0.000 0.195 53 E C 2.221 178.867 176.600 0.076 0.000 0.992 53 E CA 1.749 58.179 56.400 0.050 0.000 0.804 53 E CB -0.653 29.070 29.700 0.039 0.000 0.741 53 E HN 0.737 nan 8.360 nan 0.000 0.458 54 A N 0.313 123.205 122.820 0.120 0.000 1.930 54 A HA -0.009 4.957 4.320 1.077 0.000 0.217 54 A C 2.323 180.014 177.584 0.178 0.000 1.175 54 A CA 1.624 53.739 52.037 0.131 0.000 0.627 54 A CB -0.666 18.416 19.000 0.137 0.000 0.815 54 A HN 0.313 nan 8.150 nan 0.000 0.443 55 A N -0.448 122.524 122.820 0.252 0.000 2.015 55 A HA -0.077 4.890 4.320 1.077 0.000 0.219 55 A C 1.899 179.542 177.584 0.098 0.000 1.163 55 A CA 1.470 53.641 52.037 0.223 0.000 0.646 55 A CB -0.280 18.805 19.000 0.141 0.000 0.806 55 A HN 0.461 nan 8.150 nan 0.000 0.448 56 E N 0.348 120.587 120.200 0.064 0.000 2.112 56 E HA -0.104 4.892 4.350 1.077 0.000 0.190 56 E C 1.815 178.433 176.600 0.030 0.000 0.979 56 E CA 0.917 57.333 56.400 0.027 0.000 0.814 56 E CB -0.286 29.422 29.700 0.013 0.000 0.762 56 E HN 0.616 nan 8.360 nan 0.000 0.460 57 K N 0.324 120.760 120.400 0.060 0.000 2.097 57 K HA -0.007 4.959 4.320 1.077 0.000 0.206 57 K C 2.247 178.917 176.600 0.115 0.000 1.049 57 K CA 1.050 57.392 56.287 0.092 0.000 0.933 57 K CB -0.101 32.466 32.500 0.112 0.000 0.717 57 K HN 0.106 nan 8.250 nan 0.000 0.442 58 M N 0.565 120.210 119.600 0.076 0.000 2.175 58 M HA -0.141 4.985 4.480 1.077 0.000 0.264 58 M C 2.020 178.289 176.300 -0.052 0.000 1.063 58 M CA 1.236 56.546 55.300 0.017 0.000 1.119 58 M CB -0.115 32.529 32.600 0.074 0.000 1.377 58 M HN -0.066 nan 8.290 nan 0.000 0.415 59 K N 0.725 121.113 120.400 -0.019 0.000 2.032 59 K HA -0.105 4.861 4.320 1.077 0.000 0.209 59 K C 1.925 178.461 176.600 -0.106 0.000 1.048 59 K CA 1.482 57.737 56.287 -0.053 0.000 0.927 59 K CB -0.442 32.039 32.500 -0.032 0.000 0.712 59 K HN 0.366 nan 8.250 nan 0.000 0.441 60 R N -0.094 120.337 120.500 -0.116 0.000 2.133 60 R HA -0.149 4.837 4.340 1.077 0.000 0.247 60 R C 1.771 177.831 176.300 -0.400 0.000 1.151 60 R CA 1.314 57.270 56.100 -0.240 0.000 0.971 60 R CB -0.289 29.842 30.300 -0.283 0.000 0.866 60 R HN 0.434 nan 8.270 nan 0.000 0.447 61 H N -1.492 117.387 119.070 -0.319 0.000 2.524 61 H HA 0.158 5.362 4.556 1.079 0.000 0.280 61 H C 1.177 176.244 175.328 -0.435 0.000 1.018 61 H CA 0.744 56.504 56.048 -0.479 0.000 1.165 61 H CB 1.024 30.171 29.762 -1.024 0.000 1.411 61 H HN 0.532 nan 8.280 nan 0.000 0.569 62 G N 1.176 109.849 108.800 -0.210 0.000 2.176 62 G HA2 -0.235 4.371 3.960 1.077 0.000 0.232 62 G HA3 -0.235 4.371 3.960 1.077 0.000 0.232 62 G C 0.240 175.072 174.900 -0.113 0.000 0.986 62 G CA -0.253 44.759 45.100 -0.148 0.000 0.643 62 G HN 0.187 nan 8.290 nan 0.000 0.522 63 I N 1.118 121.604 120.570 -0.141 0.000 2.598 63 I HA 0.170 4.987 4.170 1.077 0.000 0.284 63 I C 1.316 177.431 176.117 -0.004 0.000 1.140 63 I CA 0.843 62.120 61.300 -0.039 0.000 1.420 63 I CB 0.947 38.941 38.000 -0.009 0.000 1.387 63 I HN 0.353 nan 8.210 nan 0.000 0.553 64 Q N 2.857 122.672 119.800 0.026 0.000 2.280 64 Q HA 0.173 5.159 4.340 1.077 0.000 0.244 64 Q C -0.309 175.710 176.000 0.032 0.000 0.847 64 Q CA 0.413 56.226 55.803 0.018 0.000 0.945 64 Q CB 0.999 29.743 28.738 0.011 0.000 1.115 64 Q HN 0.697 nan 8.270 nan 0.000 0.513 65 T N 0.385 114.976 114.554 0.061 0.000 2.952 65 T HA 0.537 5.534 4.350 1.077 0.000 0.305 65 T C -1.203 173.562 174.700 0.107 0.000 1.064 65 T CA -0.464 61.673 62.100 0.061 0.000 1.008 65 T CB 2.325 71.213 68.868 0.033 0.000 1.078 65 T HN -0.207 nan 8.240 nan 0.000 0.459 66 V N 2.806 122.787 119.914 0.112 0.000 2.656 66 V HA 0.579 5.345 4.120 1.077 0.000 0.307 66 V C -0.503 175.653 176.094 0.104 0.000 1.051 66 V CA -0.815 61.569 62.300 0.140 0.000 0.893 66 V CB 2.229 34.179 31.823 0.211 0.000 0.999 66 V HN 0.727 nan 8.190 nan 0.000 0.426 67 V N 3.141 123.104 119.914 0.081 0.000 2.347 67 V HA 0.395 5.161 4.120 1.077 0.000 0.280 67 V C -0.363 175.700 176.094 -0.052 0.000 1.021 67 V CA -0.350 61.975 62.300 0.042 0.000 0.847 67 V CB 1.561 33.438 31.823 0.089 0.000 0.990 67 V HN 0.898 nan 8.190 nan 0.000 0.444 68 D N 7.934 128.307 120.400 -0.044 0.000 2.473 68 D HA 0.311 5.597 4.640 1.077 0.000 0.226 68 D C -2.037 174.180 176.300 -0.139 0.000 1.089 68 D CA -1.818 52.107 54.000 -0.125 0.000 0.883 68 D CB 2.151 43.011 40.800 0.100 0.000 1.029 68 D HN 0.309 nan 8.370 nan 0.000 0.517 69 P HA 0.099 nan 4.420 nan 0.000 0.243 69 P C -0.188 177.137 177.300 0.043 0.000 1.672 69 P CA -0.296 62.717 63.100 -0.145 0.000 1.000 69 P CB -0.341 31.211 31.700 -0.246 0.000 1.562 70 T N 3.191 117.832 114.554 0.145 0.000 2.778 70 T HA 0.075 5.071 4.350 1.077 0.000 0.282 70 T C -2.183 172.566 174.700 0.082 0.000 0.983 70 T CA -0.187 62.075 62.100 0.271 0.000 1.193 70 T CB -0.528 68.469 68.868 0.216 0.000 0.938 70 T HN 0.181 nan 8.240 nan 0.000 0.523 71 P HA 0.112 nan 4.420 nan 0.000 0.269 71 P C 0.794 178.034 177.300 -0.100 0.000 1.217 71 P CA -0.395 62.697 63.100 -0.013 0.000 0.783 71 P CB 0.512 32.196 31.700 -0.026 0.000 0.898 72 N N 1.271 119.903 118.700 -0.113 0.000 2.149 72 N HA -0.163 5.224 4.740 1.077 0.000 0.188 72 N C 0.883 176.223 175.510 -0.285 0.000 1.019 72 N CA 1.503 54.450 53.050 -0.170 0.000 0.857 72 N CB -0.644 37.763 38.487 -0.134 0.000 0.997 72 N HN 0.566 nan 8.380 nan 0.000 0.426 73 D N -1.278 118.866 120.400 -0.427 0.000 2.328 73 D HA 0.063 5.349 4.640 1.077 0.000 0.221 73 D C 0.038 176.247 176.300 -0.151 0.000 1.072 73 D CA -0.045 53.777 54.000 -0.296 0.000 0.850 73 D CB -0.709 39.900 40.800 -0.319 0.000 0.922 73 D HN 0.143 nan 8.370 nan 0.000 0.516 74 C N 0.190 119.344 119.300 -0.244 0.000 2.742 74 C HA 0.695 5.801 4.460 1.077 0.000 0.283 74 C C 1.637 176.291 174.990 -0.559 0.000 1.451 74 C CA -0.132 58.597 59.018 -0.482 0.000 1.785 74 C CB -0.496 26.706 27.740 -0.896 0.000 2.664 74 C HN 0.577 nan 8.230 nan 0.000 0.544 75 G N 1.611 110.277 108.800 -0.224 0.000 2.159 75 G HA2 -0.225 4.381 3.960 1.077 0.000 0.227 75 G HA3 -0.225 4.381 3.960 1.077 0.000 0.227 75 G C 0.284 175.037 174.900 -0.246 0.000 0.986 75 G CA -0.050 44.865 45.100 -0.308 0.000 0.651 75 G HN 0.630 nan 8.290 nan 0.000 0.523 76 R N 0.540 120.947 120.500 -0.155 0.000 2.537 76 R HA 0.176 5.163 4.340 1.077 0.000 0.281 76 R C -0.502 175.761 176.300 -0.061 0.000 0.988 76 R CA 0.631 56.687 56.100 -0.074 0.000 1.077 76 R CB 0.081 30.362 30.300 -0.031 0.000 0.932 76 R HN 0.163 nan 8.270 nan 0.000 0.409 77 N N 5.809 124.495 118.700 -0.022 0.000 2.707 77 N HA 0.206 5.592 4.740 1.077 0.000 0.249 77 N C -2.377 173.190 175.510 0.095 0.000 1.299 77 N CA -1.812 51.244 53.050 0.010 0.000 0.769 77 N CB 1.637 40.086 38.487 -0.063 0.000 1.236 77 N HN 0.361 nan 8.380 nan 0.000 0.524 78 P HA -0.126 nan 4.420 nan 0.000 0.216 78 P C 1.105 178.436 177.300 0.052 0.000 1.153 78 P CA 1.485 64.617 63.100 0.052 0.000 0.858 78 P CB 0.377 32.097 31.700 0.034 0.000 0.789 79 A N -1.393 121.468 122.820 0.067 0.000 1.908 79 A HA -0.217 4.749 4.320 1.077 0.000 0.218 79 A C 2.133 179.764 177.584 0.079 0.000 1.181 79 A CA 1.513 53.586 52.037 0.060 0.000 0.627 79 A CB -1.805 17.238 19.000 0.073 0.000 0.818 79 A HN 0.172 nan 8.150 nan 0.000 0.445 80 F N 0.622 120.569 119.950 -0.004 0.000 2.113 80 F HA -0.110 5.065 4.527 1.080 0.000 0.297 80 F C 1.940 177.707 175.800 -0.055 0.000 1.103 80 F CA 1.650 59.655 58.000 0.008 0.000 1.248 80 F CB -0.306 38.724 39.000 0.049 0.000 0.999 80 F HN 0.133 nan 8.300 nan 0.000 0.475 81 L N 0.172 121.409 121.223 0.022 0.000 2.043 81 L HA -0.269 4.718 4.340 1.077 0.000 0.212 81 L C 2.621 179.342 176.870 -0.248 0.000 1.075 81 L CA 1.821 56.565 54.840 -0.160 0.000 0.752 81 L CB -0.808 41.236 42.059 -0.024 0.000 0.891 81 L HN 0.159 nan 8.230 nan 0.000 0.432 82 R N 0.752 121.164 120.500 -0.147 0.000 2.103 82 R HA -0.191 4.795 4.340 1.077 0.000 0.242 82 R C 2.310 178.497 176.300 -0.188 0.000 1.142 82 R CA 1.634 57.653 56.100 -0.134 0.000 0.960 82 R CB -0.245 30.011 30.300 -0.073 0.000 0.858 82 R HN 0.234 nan 8.270 nan 0.000 0.439 83 R N -0.552 119.800 120.500 -0.246 0.000 2.115 83 R HA -0.005 4.981 4.340 1.077 0.000 0.226 83 R C 2.199 178.297 176.300 -0.337 0.000 1.100 83 R CA 1.243 57.182 56.100 -0.269 0.000 0.980 83 R CB -0.129 30.001 30.300 -0.284 0.000 0.875 83 R HN 0.100 nan 8.270 nan 0.000 0.445 84 V N 0.848 120.474 119.914 -0.481 0.000 2.453 84 V HA -0.179 4.587 4.120 1.077 0.000 0.247 84 V C 2.352 178.244 176.094 -0.336 0.000 1.048 84 V CA 1.848 63.861 62.300 -0.477 0.000 1.049 84 V CB -0.438 30.952 31.823 -0.722 0.000 0.672 84 V HN 0.373 nan 8.190 nan 0.000 0.457 85 A N -0.414 122.227 122.820 -0.297 0.000 1.933 85 A HA -0.241 4.726 4.320 1.077 0.000 0.218 85 A C 2.150 179.645 177.584 -0.148 0.000 1.175 85 A CA 1.878 53.795 52.037 -0.200 0.000 0.628 85 A CB -0.423 18.479 19.000 -0.164 0.000 0.814 85 A HN 0.571 nan 8.150 nan 0.000 0.444 86 E N -0.695 119.416 120.200 -0.149 0.000 2.150 86 E HA -0.109 4.888 4.350 1.077 0.000 0.193 86 E C 1.567 178.104 176.600 -0.104 0.000 0.985 86 E CA 0.843 57.176 56.400 -0.112 0.000 0.814 86 E CB 0.083 29.720 29.700 -0.106 0.000 0.752 86 E HN 0.447 nan 8.360 nan 0.000 0.466 87 E N -0.626 119.499 120.200 -0.125 0.000 2.437 87 E HA 0.008 5.005 4.350 1.077 0.000 0.189 87 E C 0.684 177.230 176.600 -0.090 0.000 1.054 87 E CA 0.602 56.940 56.400 -0.102 0.000 0.874 87 E CB 0.586 30.219 29.700 -0.112 0.000 1.011 87 E HN 0.382 nan 8.360 nan 0.000 0.474 88 T N -6.537 107.960 114.554 -0.094 0.000 3.100 88 T HA 0.239 5.235 4.350 1.077 0.000 0.255 88 T C 1.483 176.145 174.700 -0.062 0.000 0.893 88 T CA 0.691 62.746 62.100 -0.073 0.000 0.882 88 T CB 0.626 69.447 68.868 -0.079 0.000 1.266 88 T HN 0.056 nan 8.240 nan 0.000 0.528 89 G N 1.644 110.401 108.800 -0.072 0.000 2.284 89 G HA2 -0.231 4.375 3.960 1.077 0.000 0.247 89 G HA3 -0.231 4.375 3.960 1.077 0.000 0.247 89 G C 0.038 174.906 174.900 -0.053 0.000 1.012 89 G CA 0.123 45.188 45.100 -0.058 0.000 0.618 89 G HN 0.907 nan 8.290 nan 0.000 0.521 90 L N 2.362 123.555 121.223 -0.051 0.000 2.578 90 L HA 0.308 5.294 4.340 1.077 0.000 0.279 90 L C 0.206 177.052 176.870 -0.040 0.000 1.227 90 L CA -0.284 54.539 54.840 -0.029 0.000 0.900 90 L CB 0.147 42.202 42.059 -0.006 0.000 1.144 90 L HN 0.299 nan 8.230 nan 0.000 0.496 91 N N 6.888 125.574 118.700 -0.023 0.000 2.470 91 N HA 0.302 5.688 4.740 1.077 0.000 0.268 91 N C -0.696 174.803 175.510 -0.018 0.000 1.136 91 N CA 0.098 53.125 53.050 -0.038 0.000 0.961 91 N CB 0.962 39.422 38.487 -0.046 0.000 1.067 91 N HN 0.526 nan 8.380 nan 0.000 0.468 92 I N 3.350 123.898 120.570 -0.037 0.000 2.418 92 I HA 0.409 5.225 4.170 1.077 0.000 0.287 92 I C -0.086 176.013 176.117 -0.030 0.000 1.008 92 I CA -0.629 60.671 61.300 -0.001 0.000 1.104 92 I CB 1.573 39.559 38.000 -0.024 0.000 1.264 92 I HN 0.200 nan 8.210 nan 0.000 0.438 93 I N 5.706 126.262 120.570 -0.024 0.000 2.378 93 I HA 0.377 5.194 4.170 1.077 0.000 0.291 93 I C 0.304 176.416 176.117 -0.008 0.000 0.992 93 I CA -0.571 60.695 61.300 -0.057 0.000 1.154 93 I CB 1.562 39.483 38.000 -0.131 0.000 1.315 93 I HN 0.701 nan 8.210 nan 0.000 0.448 94 C N 3.818 123.115 119.300 -0.005 0.000 2.451 94 C HA 1.005 6.111 4.460 1.077 0.000 0.391 94 C C 0.360 175.354 174.990 0.008 0.000 1.286 94 C CA -0.400 58.626 59.018 0.013 0.000 1.935 94 C CB 1.097 28.853 27.740 0.027 0.000 2.188 94 C HN 0.880 nan 8.230 nan 0.000 0.523 95 A N -0.130 122.698 122.820 0.014 0.000 2.443 95 A HA 0.908 5.874 4.320 1.077 0.000 0.278 95 A C -0.392 177.214 177.584 0.035 0.000 1.252 95 A CA -0.205 51.837 52.037 0.008 0.000 0.816 95 A CB 1.161 20.160 19.000 -0.002 0.000 1.369 95 A HN 1.447 nan 8.150 nan 0.000 0.446 96 T N -1.375 113.196 114.554 0.028 0.000 2.921 96 T HA 0.677 5.674 4.350 1.077 0.000 0.297 96 T C -0.414 174.383 174.700 0.162 0.000 1.013 96 T CA 0.499 62.678 62.100 0.132 0.000 0.990 96 T CB 1.017 69.985 68.868 0.167 0.000 1.023 96 T HN 2.431 nan 8.240 nan 0.000 0.447 97 G N 2.535 111.571 108.800 0.393 0.000 2.339 97 G HA2 0.408 5.014 3.960 1.077 0.000 0.302 97 G HA3 0.408 5.014 3.960 1.077 0.000 0.302 97 G C -2.538 172.652 174.900 0.483 0.000 1.425 97 G CA -0.776 44.644 45.100 0.533 0.000 0.899 97 G HN 0.613 nan 8.290 nan 0.000 0.619 98 Y N -0.732 119.658 120.300 0.149 0.000 2.567 98 Y HA 0.716 5.915 4.550 1.081 0.000 0.333 98 Y C 0.196 176.155 175.900 0.098 0.000 1.106 98 Y CA -0.955 57.179 58.100 0.057 0.000 1.157 98 Y CB 1.587 39.968 38.460 -0.132 0.000 1.277 98 Y HN 0.634 nan 8.280 nan 0.000 0.490 99 Y N 1.529 121.899 120.300 0.117 0.000 2.295 99 Y HA 0.157 5.341 4.550 1.058 0.000 0.331 99 Y C -0.055 175.941 175.900 0.160 0.000 1.311 99 Y CA -1.574 56.605 58.100 0.132 0.000 1.430 99 Y CB 0.175 38.710 38.460 0.125 0.000 1.339 99 Y HN 0.531 nan 8.280 nan 0.000 0.552 100 Y N -0.003 120.118 120.300 -0.299 0.000 2.426 100 Y HA 0.179 5.363 4.550 1.057 0.000 0.344 100 Y C 1.437 177.309 175.900 -0.046 0.000 1.256 100 Y CA -0.916 57.094 58.100 -0.150 0.000 1.451 100 Y CB 0.158 38.453 38.460 -0.275 0.000 1.342 100 Y HN 0.728 nan 8.280 nan 0.000 0.600 101 E N 2.342 122.545 120.200 0.005 0.000 2.095 101 E HA -0.311 4.685 4.350 1.077 0.000 0.212 101 E C 2.130 178.510 176.600 -0.366 0.000 1.044 101 E CA 2.341 58.620 56.400 -0.201 0.000 0.857 101 E CB -0.697 28.971 29.700 -0.053 0.000 0.764 101 E HN 1.111 nan 8.360 nan 0.000 0.462 102 G N 0.825 109.346 108.800 -0.464 0.000 2.440 102 G HA2 -0.233 4.373 3.960 1.077 0.000 0.218 102 G HA3 -0.233 4.373 3.960 1.077 0.000 0.218 102 G C 1.233 175.833 174.900 -0.500 0.000 1.154 102 G CA 0.618 45.462 45.100 -0.426 0.000 0.767 102 G HN 0.145 nan 8.290 nan 0.000 0.552 103 E N 0.675 120.331 120.200 -0.906 0.000 2.569 103 E HA 0.264 5.260 4.350 1.077 0.000 0.205 103 E C 0.964 177.575 176.600 0.019 0.000 1.006 103 E CA 0.001 56.209 56.400 -0.319 0.000 0.985 103 E CB 0.761 30.429 29.700 -0.053 0.000 1.060 103 E HN 0.314 nan 8.360 nan 0.000 0.460 104 G N 0.126 108.863 108.800 -0.105 0.000 3.107 104 G HA2 0.585 5.191 3.960 1.077 0.000 0.232 104 G HA3 0.585 5.191 3.960 1.077 0.000 0.232 104 G C -0.793 174.147 174.900 0.067 0.000 1.339 104 G CA -0.332 44.831 45.100 0.104 0.000 1.033 104 G HN 0.064 nan 8.290 nan 0.000 0.567 105 A N 0.724 123.635 122.820 0.151 0.000 3.064 105 A HA 0.611 5.578 4.320 1.077 0.000 0.339 105 A C -1.112 176.612 177.584 0.233 0.000 1.078 105 A CA -1.052 51.069 52.037 0.140 0.000 0.869 105 A CB 0.823 19.901 19.000 0.130 0.000 1.067 105 A HN 0.377 nan 8.150 nan 0.000 0.480 106 P HA -0.049 nan 4.420 nan 0.000 0.223 106 P C -1.615 175.752 177.300 0.111 0.000 1.151 106 P CA 1.037 64.070 63.100 -0.111 0.000 0.787 106 P CB -0.555 30.752 31.700 -0.656 0.000 0.788 107 P HA -0.209 nan 4.420 nan 0.000 0.216 107 P C 1.779 179.197 177.300 0.196 0.000 1.157 107 P CA 1.197 64.369 63.100 0.119 0.000 0.880 107 P CB -0.646 31.094 31.700 0.066 0.000 0.791 108 Y N -0.738 119.617 120.300 0.091 0.000 2.053 108 Y HA -0.222 4.974 4.550 1.077 0.000 0.277 108 Y C 1.999 177.902 175.900 0.005 0.000 1.159 108 Y CA 1.698 59.799 58.100 0.002 0.000 1.125 108 Y CB -1.089 37.321 38.460 -0.083 0.000 0.969 108 Y HN -0.172 nan 8.280 nan 0.000 0.492 109 F N 0.116 120.198 119.950 0.221 0.000 2.661 109 F HA -0.078 5.094 4.527 1.074 0.000 0.298 109 F C 2.233 178.109 175.800 0.127 0.000 1.137 109 F CA 0.702 58.742 58.000 0.068 0.000 1.454 109 F CB -0.306 38.771 39.000 0.129 0.000 1.103 109 F HN 0.150 nan 8.300 nan 0.000 0.577 110 Q N -1.059 118.959 119.800 0.364 0.000 2.172 110 Q HA -0.138 4.848 4.340 1.077 0.000 0.200 110 Q C 2.185 178.293 176.000 0.181 0.000 0.964 110 Q CA 0.907 56.872 55.803 0.269 0.000 0.855 110 Q CB -0.637 28.223 28.738 0.203 0.000 0.918 110 Q HN 0.416 nan 8.270 nan 0.000 0.444 111 F N 2.260 122.197 119.950 -0.022 0.000 2.060 111 F HA -0.159 5.014 4.527 1.076 0.000 0.295 111 F C 2.096 177.837 175.800 -0.099 0.000 1.120 111 F CA 1.344 59.296 58.000 -0.080 0.000 1.205 111 F CB -0.094 38.821 39.000 -0.141 0.000 0.986 111 F HN -0.035 nan 8.300 nan 0.000 0.470 112 R N 0.572 120.951 120.500 -0.201 0.000 2.133 112 R HA -0.230 4.756 4.340 1.077 0.000 0.247 112 R C 2.313 178.499 176.300 -0.189 0.000 1.151 112 R CA 1.639 57.583 56.100 -0.260 0.000 0.971 112 R CB -1.376 28.851 30.300 -0.122 0.000 0.866 112 R HN 0.382 nan 8.270 nan 0.000 0.447 113 R N 1.106 121.559 120.500 -0.079 0.000 2.103 113 R HA -0.078 4.908 4.340 1.077 0.000 0.242 113 R C 2.320 178.560 176.300 -0.101 0.000 1.142 113 R CA 1.278 57.344 56.100 -0.057 0.000 0.960 113 R CB -0.267 30.049 30.300 0.027 0.000 0.858 113 R HN 0.206 nan 8.270 nan 0.000 0.439 114 L N 0.726 121.860 121.223 -0.148 0.000 2.275 114 L HA -0.118 4.868 4.340 1.077 0.000 0.215 114 L C 1.586 178.330 176.870 -0.209 0.000 1.119 114 L CA 0.709 55.452 54.840 -0.161 0.000 0.790 114 L CB -0.140 41.814 42.059 -0.175 0.000 0.919 114 L HN 0.280 nan 8.230 nan 0.000 0.443 115 L N -0.242 120.812 121.223 -0.282 0.000 2.629 115 L HA 0.271 5.258 4.340 1.077 0.000 0.230 115 L C 1.213 177.989 176.870 -0.156 0.000 1.151 115 L CA -0.002 54.691 54.840 -0.245 0.000 0.924 115 L CB -0.684 41.181 42.059 -0.323 0.000 1.137 115 L HN 0.322 nan 8.230 nan 0.000 0.457 116 G N 1.119 109.842 108.800 -0.129 0.000 2.395 116 G HA2 -0.282 4.324 3.960 1.077 0.000 0.300 116 G HA3 -0.282 4.324 3.960 1.077 0.000 0.300 116 G C 0.500 175.342 174.900 -0.096 0.000 0.998 116 G CA 0.916 45.958 45.100 -0.096 0.000 1.046 116 G HN 0.411 nan 8.290 nan 0.000 0.513 117 T N -1.697 112.794 114.554 -0.106 0.000 3.080 117 T HA 0.490 5.486 4.350 1.077 0.000 0.280 117 T C 2.463 177.111 174.700 -0.086 0.000 0.926 117 T CA 0.938 62.983 62.100 -0.091 0.000 0.883 117 T CB 0.082 68.899 68.868 -0.085 0.000 1.194 117 T HN 1.092 nan 8.240 nan 0.000 0.541 118 A N 2.519 125.285 122.820 -0.090 0.000 1.848 118 A HA -0.262 4.704 4.320 1.077 0.000 0.217 118 A C 2.036 179.444 177.584 -0.294 0.000 1.220 118 A CA 2.435 54.408 52.037 -0.107 0.000 0.645 118 A CB -0.928 18.002 19.000 -0.117 0.000 0.842 118 A HN 0.554 nan 8.150 nan 0.000 0.451 119 E N -0.504 119.515 120.200 -0.303 0.000 2.086 119 E HA -0.294 4.702 4.350 1.077 0.000 0.205 119 E C 1.503 177.948 176.600 -0.259 0.000 1.027 119 E CA 1.835 58.038 56.400 -0.328 0.000 0.830 119 E CB -0.264 29.308 29.700 -0.213 0.000 0.751 119 E HN 0.656 nan 8.360 nan 0.000 0.456 120 D N 0.225 120.520 120.400 -0.176 0.000 2.219 120 D HA -0.134 5.153 4.640 1.077 0.000 0.205 120 D C 1.419 177.691 176.300 -0.047 0.000 0.970 120 D CA 0.768 54.696 54.000 -0.120 0.000 0.851 120 D CB -0.223 40.512 40.800 -0.108 0.000 0.943 120 D HN 0.267 nan 8.370 nan 0.000 0.488 121 D N 0.634 120.989 120.400 -0.074 0.000 2.162 121 D HA -0.003 5.284 4.640 1.077 0.000 0.203 121 D C 2.375 178.621 176.300 -0.091 0.000 0.967 121 D CA 0.210 54.215 54.000 0.008 0.000 0.840 121 D CB 0.047 40.930 40.800 0.138 0.000 0.972 121 D HN 0.258 nan 8.370 nan 0.000 0.482 122 I N 0.305 120.632 120.570 -0.406 0.000 2.226 122 I HA -0.286 4.530 4.170 1.077 0.000 0.245 122 I C 2.418 178.120 176.117 -0.691 0.000 1.100 122 I CA 0.931 61.741 61.300 -0.817 0.000 1.374 122 I CB -0.282 36.915 38.000 -1.339 0.000 1.057 122 I HN 0.008 nan 8.210 nan 0.000 0.413 123 Y N 1.738 121.749 120.300 -0.482 0.000 2.200 123 Y HA -0.326 4.870 4.550 1.077 0.000 0.290 123 Y C 2.236 178.086 175.900 -0.084 0.000 1.137 123 Y CA 2.022 59.989 58.100 -0.221 0.000 1.163 123 Y CB -0.234 38.160 38.460 -0.110 0.000 0.988 123 Y HN 0.197 nan 8.280 nan 0.000 0.518 124 D N 0.283 120.758 120.400 0.125 0.000 2.123 124 D HA -0.280 5.006 4.640 1.077 0.000 0.196 124 D C 2.309 178.616 176.300 0.011 0.000 0.992 124 D CA 1.958 56.007 54.000 0.081 0.000 0.833 124 D CB -0.402 40.464 40.800 0.110 0.000 0.954 124 D HN 0.540 nan 8.370 nan 0.000 0.455 125 M N -1.077 118.520 119.600 -0.005 0.000 2.099 125 M HA -0.132 4.995 4.480 1.077 0.000 0.262 125 M C 2.019 178.414 176.300 0.159 0.000 1.067 125 M CA 1.288 56.631 55.300 0.072 0.000 1.124 125 M CB -0.306 32.352 32.600 0.096 0.000 1.353 125 M HN 0.055 nan 8.290 nan 0.000 0.410 126 F N -0.143 119.798 119.950 -0.016 0.000 2.069 126 F HA -0.333 4.839 4.527 1.075 0.000 0.298 126 F C 2.523 178.256 175.800 -0.111 0.000 1.113 126 F CA 0.827 58.798 58.000 -0.048 0.000 1.214 126 F CB -0.404 38.546 39.000 -0.083 0.000 0.978 126 F HN 0.213 nan 8.300 nan 0.000 0.474 127 M N 0.846 120.428 119.600 -0.029 0.000 2.082 127 M HA -0.209 4.918 4.480 1.077 0.000 0.258 127 M C 2.281 178.564 176.300 -0.029 0.000 1.069 127 M CA 1.989 57.206 55.300 -0.139 0.000 1.102 127 M CB -0.861 31.541 32.600 -0.330 0.000 1.336 127 M HN 0.111 nan 8.290 nan 0.000 0.404 128 A N -0.782 122.045 122.820 0.011 0.000 1.902 128 A HA -0.187 4.779 4.320 1.077 0.000 0.217 128 A C 2.024 179.640 177.584 0.054 0.000 1.181 128 A CA 1.944 54.005 52.037 0.039 0.000 0.623 128 A CB -0.823 18.213 19.000 0.059 0.000 0.818 128 A HN 0.663 nan 8.150 nan 0.000 0.443 129 E N -0.571 119.680 120.200 0.086 0.000 2.358 129 E HA 0.040 5.036 4.350 1.077 0.000 0.195 129 E C 1.590 178.219 176.600 0.050 0.000 1.010 129 E CA 0.398 56.847 56.400 0.082 0.000 0.856 129 E CB -0.091 29.685 29.700 0.126 0.000 0.795 129 E HN 0.618 nan 8.360 nan 0.000 0.504 130 L N 0.133 121.377 121.223 0.035 0.000 2.307 130 L HA -0.002 4.984 4.340 1.077 0.000 0.211 130 L C 2.382 179.255 176.870 0.006 0.000 1.099 130 L CA 1.240 56.086 54.840 0.010 0.000 0.816 130 L CB 0.190 42.243 42.059 -0.009 0.000 0.952 130 L HN 0.174 nan 8.230 nan 0.000 0.455 131 T N -5.524 109.035 114.554 0.008 0.000 3.004 131 T HA 0.202 5.198 4.350 1.077 0.000 0.266 131 T C 1.166 175.873 174.700 0.012 0.000 0.986 131 T CA -0.133 61.971 62.100 0.007 0.000 0.902 131 T CB 0.512 69.382 68.868 0.003 0.000 1.118 131 T HN 0.223 nan 8.240 nan 0.000 0.522 132 E N 0.487 120.698 120.200 0.018 0.000 2.444 132 E HA 0.538 5.534 4.350 1.077 0.000 0.203 132 E C 0.799 177.411 176.600 0.021 0.000 0.847 132 E CA 0.011 56.423 56.400 0.020 0.000 1.142 132 E CB 1.329 31.044 29.700 0.024 0.000 1.125 132 E HN 0.538 nan 8.360 nan 0.000 0.521 133 G N 0.988 109.805 108.800 0.027 0.000 2.337 133 G HA2 0.176 4.783 3.960 1.077 0.000 0.310 133 G HA3 0.176 4.783 3.960 1.077 0.000 0.310 133 G C -1.629 173.295 174.900 0.040 0.000 1.534 133 G CA -1.074 44.042 45.100 0.028 0.000 0.982 133 G HN 0.023 nan 8.290 nan 0.000 0.672 134 I N 2.185 122.778 120.570 0.039 0.000 2.304 134 I HA 0.490 5.306 4.170 1.077 0.000 0.291 134 I C 1.252 177.394 176.117 0.042 0.000 1.018 134 I CA 0.895 62.224 61.300 0.050 0.000 1.260 134 I CB 0.920 38.949 38.000 0.048 0.000 1.390 134 I HN 1.775 nan 8.210 nan 0.000 0.475 135 A N 5.826 128.674 122.820 0.046 0.000 5.382 135 A HA -0.280 4.686 4.320 1.077 0.000 0.307 135 A C 0.681 178.284 177.584 0.031 0.000 1.937 135 A CA 1.584 53.644 52.037 0.037 0.000 0.715 135 A CB -1.074 17.945 19.000 0.032 0.000 1.293 135 A HN 0.720 nan 8.150 nan 0.000 0.374 136 D N -0.183 120.232 120.400 0.026 0.000 2.593 136 D HA 0.292 5.579 4.640 1.077 0.000 0.241 136 D C 1.439 177.750 176.300 0.019 0.000 1.257 136 D CA 0.880 54.893 54.000 0.022 0.000 0.828 136 D CB -0.170 40.641 40.800 0.020 0.000 1.049 136 D HN 0.844 nan 8.370 nan 0.000 0.490 137 T N -2.994 111.573 114.554 0.021 0.000 2.942 137 T HA 0.129 5.125 4.350 1.077 0.000 0.265 137 T C 1.860 176.566 174.700 0.011 0.000 1.062 137 T CA 1.109 63.219 62.100 0.017 0.000 1.139 137 T CB 0.168 69.048 68.868 0.020 0.000 0.883 137 T HN 0.206 nan 8.240 nan 0.000 0.468 138 G N 1.379 110.187 108.800 0.012 0.000 2.205 138 G HA2 -0.216 4.390 3.960 1.077 0.000 0.261 138 G HA3 -0.216 4.390 3.960 1.077 0.000 0.261 138 G C 0.067 174.969 174.900 0.004 0.000 0.980 138 G CA 0.156 45.260 45.100 0.007 0.000 0.632 138 G HN 0.673 nan 8.290 nan 0.000 0.533 139 I N 1.374 121.947 120.570 0.005 0.000 2.371 139 I HA 0.337 5.153 4.170 1.077 0.000 0.290 139 I C 0.576 176.697 176.117 0.007 0.000 1.028 139 I CA -0.288 61.012 61.300 0.000 0.000 1.345 139 I CB 1.139 39.139 38.000 -0.000 0.000 1.407 139 I HN -0.039 nan 8.210 nan 0.000 0.501 140 K N 5.080 125.480 120.400 0.000 0.000 2.138 140 K HA 0.674 5.640 4.320 1.077 0.000 0.263 140 K C -0.246 176.355 176.600 0.001 0.000 0.965 140 K CA -0.729 55.561 56.287 0.005 0.000 0.868 140 K CB 1.751 34.252 32.500 0.000 0.000 1.083 140 K HN 0.681 nan 8.250 nan 0.000 0.443 141 A N 1.053 123.880 122.820 0.012 0.000 2.425 141 A HA 0.338 5.304 4.320 1.077 0.000 0.242 141 A C 0.979 178.559 177.584 -0.007 0.000 1.077 141 A CA 0.186 52.227 52.037 0.006 0.000 0.781 141 A CB 0.201 19.212 19.000 0.017 0.000 1.020 141 A HN 0.934 nan 8.150 nan 0.000 0.494 142 G N -0.512 108.282 108.800 -0.010 0.000 3.192 142 G HA2 0.447 5.053 3.960 1.077 0.000 0.239 142 G HA3 0.447 5.053 3.960 1.077 0.000 0.239 142 G C 0.096 175.040 174.900 0.073 0.000 1.084 142 G CA 0.806 45.904 45.100 -0.003 0.000 0.784 142 G HN 1.865 nan 8.290 nan 0.000 0.540 143 V N -2.473 117.462 119.914 0.035 0.000 3.204 143 V HA 0.703 5.470 4.120 1.077 0.000 0.298 143 V C -0.922 175.120 176.094 -0.086 0.000 1.328 143 V CA -1.440 60.872 62.300 0.020 0.000 1.035 143 V CB 1.713 33.581 31.823 0.074 0.000 1.095 143 V HN -0.033 nan 8.190 nan 0.000 0.442 147 A N 1.228 124.131 122.820 0.138 0.000 2.520 147 A HA 0.903 5.869 4.320 1.077 0.000 0.298 147 A C -0.852 176.914 177.584 0.303 0.000 1.051 147 A CA -0.218 51.942 52.037 0.205 0.000 0.690 147 A CB 2.108 21.125 19.000 0.029 0.000 1.281 147 A HN 0.683 nan 8.150 nan 0.000 0.402 148 S N 0.774 116.610 115.700 0.226 0.000 2.600 148 S HA 0.858 5.975 4.470 1.077 0.000 0.300 148 S C 0.073 174.658 174.600 -0.025 0.000 1.087 148 S CA -0.455 57.827 58.200 0.138 0.000 0.965 148 S CB 1.585 64.824 63.200 0.064 0.000 1.089 148 S HN 0.833 nan 8.310 nan 0.000 0.496 149 S N 0.597 116.325 115.700 0.046 0.000 2.686 149 S HA 0.375 5.491 4.470 1.077 0.000 0.270 149 S C 0.019 174.602 174.600 -0.028 0.000 1.194 149 S CA -0.851 57.375 58.200 0.043 0.000 0.990 149 S CB 0.196 63.520 63.200 0.207 0.000 1.029 149 S HN 0.779 nan 8.310 nan 0.000 0.560 150 K N 0.478 120.873 120.400 -0.008 0.000 2.402 150 K HA 0.294 5.260 4.320 1.077 0.000 0.285 150 K C 1.025 177.610 176.600 -0.025 0.000 1.054 150 K CA 0.735 57.004 56.287 -0.030 0.000 1.001 150 K CB -0.510 31.981 32.500 -0.015 0.000 0.946 150 K HN 0.863 nan 8.250 nan 0.000 0.473 151 G N 3.872 112.647 108.800 -0.043 0.000 2.184 151 G HA2 -0.330 4.276 3.960 1.077 0.000 0.264 151 G HA3 -0.330 4.276 3.960 1.077 0.000 0.264 151 G C -0.395 174.485 174.900 -0.034 0.000 0.975 151 G CA 0.818 45.895 45.100 -0.039 0.000 0.642 151 G HN 0.789 nan 8.290 nan 0.000 0.536 152 R N -1.520 118.958 120.500 -0.038 0.000 2.739 152 R HA 0.556 5.542 4.340 1.077 0.000 0.266 152 R C -1.116 175.137 176.300 -0.078 0.000 1.044 152 R CA -1.260 54.807 56.100 -0.055 0.000 0.885 152 R CB 0.533 30.811 30.300 -0.038 0.000 1.260 152 R HN 0.230 nan 8.270 nan 0.000 0.477 153 I N 2.959 123.436 120.570 -0.155 0.000 2.313 153 I HA 0.154 4.971 4.170 1.077 0.000 0.286 153 I C 0.881 176.883 176.117 -0.191 0.000 1.091 153 I CA -0.697 60.452 61.300 -0.252 0.000 1.216 153 I CB 1.274 38.938 38.000 -0.559 0.000 1.434 153 I HN 0.816 nan 8.210 nan 0.000 0.487 154 T N 1.110 115.631 114.554 -0.055 0.000 2.716 154 T HA 0.007 5.004 4.350 1.077 0.000 0.335 154 T C 1.187 175.884 174.700 -0.005 0.000 1.081 154 T CA -0.228 61.876 62.100 0.006 0.000 1.073 154 T CB 1.040 69.970 68.868 0.102 0.000 0.993 154 T HN 0.448 nan 8.240 nan 0.000 0.547 155 E N -0.045 120.177 120.200 0.037 0.000 2.150 155 E HA -0.074 4.923 4.350 1.077 0.000 0.193 155 E C 1.605 178.265 176.600 0.100 0.000 0.985 155 E CA 1.106 57.526 56.400 0.033 0.000 0.814 155 E CB -0.642 29.085 29.700 0.044 0.000 0.752 155 E HN 0.869 nan 8.360 nan 0.000 0.466 156 Y N 2.059 122.402 120.300 0.071 0.000 2.181 156 Y HA -0.161 5.033 4.550 1.074 0.000 0.288 156 Y C 1.851 177.929 175.900 0.296 0.000 1.146 156 Y CA 1.871 60.071 58.100 0.166 0.000 1.164 156 Y CB 0.072 38.636 38.460 0.172 0.000 0.982 156 Y HN 0.012 nan 8.280 nan 0.000 0.515 157 E N -0.016 120.326 120.200 0.236 0.000 2.152 157 E HA -0.131 4.865 4.350 1.077 0.000 0.192 157 E C 1.923 178.665 176.600 0.237 0.000 0.983 157 E CA 0.944 57.490 56.400 0.244 0.000 0.818 157 E CB -0.048 29.783 29.700 0.218 0.000 0.758 157 E HN 0.466 nan 8.360 nan 0.000 0.467 158 K N 0.298 120.673 120.400 -0.041 0.000 2.283 158 K HA -0.036 4.931 4.320 1.077 0.000 0.202 158 K C 2.010 178.652 176.600 0.070 0.000 1.048 158 K CA 0.798 56.982 56.287 -0.171 0.000 0.948 158 K CB -0.001 32.287 32.500 -0.354 0.000 0.742 158 K HN 0.177 nan 8.250 nan 0.000 0.458 159 M N -0.259 119.345 119.600 0.006 0.000 2.086 159 M HA -0.129 4.997 4.480 1.077 0.000 0.261 159 M C 1.654 177.832 176.300 -0.203 0.000 1.067 159 M CA 1.784 56.976 55.300 -0.179 0.000 1.116 159 M CB -0.382 31.954 32.600 -0.440 0.000 1.348 159 M HN 0.057 nan 8.290 nan 0.000 0.407 160 F N -0.617 119.288 119.950 -0.076 0.000 2.259 160 F HA -0.093 5.085 4.527 1.086 0.000 0.298 160 F C 1.974 177.899 175.800 0.208 0.000 1.088 160 F CA 0.975 58.988 58.000 0.022 0.000 1.358 160 F CB -0.805 38.224 39.000 0.048 0.000 1.040 160 F HN -0.047 nan 8.300 nan 0.000 0.505 161 F N 0.618 120.707 119.950 0.232 0.000 2.075 161 F HA -0.132 5.039 4.527 1.074 0.000 0.297 161 F C 2.470 178.362 175.800 0.154 0.000 1.113 161 F CA 1.329 59.460 58.000 0.218 0.000 1.218 161 F CB -0.849 38.298 39.000 0.245 0.000 0.984 161 F HN -0.214 nan 8.300 nan 0.000 0.472 162 R N 0.055 120.714 120.500 0.265 0.000 2.080 162 R HA -0.164 4.822 4.340 1.077 0.000 0.236 162 R C 2.414 178.772 176.300 0.097 0.000 1.137 162 R CA 1.425 57.535 56.100 0.016 0.000 0.943 162 R CB -1.088 29.174 30.300 -0.064 0.000 0.846 162 R HN 0.290 nan 8.270 nan 0.000 0.431 163 A N 1.270 124.146 122.820 0.093 0.000 1.978 163 A HA -0.166 4.800 4.320 1.077 0.000 0.220 163 A C 2.360 180.195 177.584 0.419 0.000 1.170 163 A CA 1.859 53.998 52.037 0.169 0.000 0.636 163 A CB -0.586 18.342 19.000 -0.120 0.000 0.810 163 A HN 0.449 nan 8.150 nan 0.000 0.448 164 A N -0.298 122.777 122.820 0.424 0.000 1.872 164 A HA 0.247 5.213 4.320 1.077 0.000 0.214 164 A C 2.523 180.204 177.584 0.161 0.000 1.187 164 A CA 1.851 54.057 52.037 0.282 0.000 0.614 164 A CB -1.048 17.999 19.000 0.077 0.000 0.826 164 A HN 1.047 nan 8.150 nan 0.000 0.442 165 A N 0.136 123.048 122.820 0.153 0.000 1.883 165 A HA -0.210 4.756 4.320 1.077 0.000 0.217 165 A C 2.218 179.897 177.584 0.159 0.000 1.186 165 A CA 1.745 53.861 52.037 0.131 0.000 0.624 165 A CB -0.523 18.559 19.000 0.136 0.000 0.822 165 A HN 0.550 nan 8.150 nan 0.000 0.444 166 R N -0.566 120.060 120.500 0.210 0.000 2.091 166 R HA -0.114 4.872 4.340 1.077 0.000 0.238 166 R C 2.342 178.873 176.300 0.386 0.000 1.136 166 R CA 1.388 57.654 56.100 0.278 0.000 0.959 166 R CB -0.439 30.006 30.300 0.242 0.000 0.856 166 R HN 0.526 nan 8.270 nan 0.000 0.437 167 A N 0.392 123.409 122.820 0.328 0.000 2.016 167 A HA -0.146 4.820 4.320 1.077 0.000 0.217 167 A C 2.042 179.668 177.584 0.069 0.000 1.162 167 A CA 0.814 52.922 52.037 0.117 0.000 0.662 167 A CB -0.259 18.763 19.000 0.037 0.000 0.812 167 A HN 0.351 nan 8.150 nan 0.000 0.450 168 Q N 0.148 119.993 119.800 0.074 0.000 2.079 168 Q HA -0.187 4.799 4.340 1.077 0.000 0.200 168 Q C 1.823 177.857 176.000 0.057 0.000 0.974 168 Q CA 1.763 57.590 55.803 0.041 0.000 0.840 168 Q CB -0.116 28.641 28.738 0.031 0.000 0.898 168 Q HN 0.670 nan 8.270 nan 0.000 0.430 169 K N 0.323 120.773 120.400 0.083 0.000 1.978 169 K HA -0.173 4.793 4.320 1.077 0.000 0.214 169 K C 1.923 178.567 176.600 0.073 0.000 1.049 169 K CA 1.685 58.019 56.287 0.078 0.000 0.939 169 K CB -0.111 32.444 32.500 0.092 0.000 0.721 169 K HN 0.254 nan 8.250 nan 0.000 0.441 170 E N -0.058 120.199 120.200 0.095 0.000 2.401 170 E HA -0.133 4.863 4.350 1.077 0.000 0.199 170 E C 1.589 178.218 176.600 0.049 0.000 1.023 170 E CA 1.620 58.069 56.400 0.082 0.000 0.859 170 E CB 0.050 29.820 29.700 0.117 0.000 0.780 170 E HN 0.580 nan 8.360 nan 0.000 0.523 171 T N -5.220 109.357 114.554 0.038 0.000 2.992 171 T HA 0.328 5.324 4.350 1.077 0.000 0.255 171 T C 1.455 176.172 174.700 0.028 0.000 0.938 171 T CA 0.459 62.573 62.100 0.024 0.000 0.895 171 T CB 0.790 69.660 68.868 0.004 0.000 1.221 171 T HN 0.157 nan 8.240 nan 0.000 0.512 172 G N 1.955 110.774 108.800 0.032 0.000 2.160 172 G HA2 0.013 4.620 3.960 1.077 0.000 0.251 172 G HA3 0.013 4.620 3.960 1.077 0.000 0.251 172 G C 0.308 175.228 174.900 0.033 0.000 1.008 172 G CA 0.055 45.176 45.100 0.034 0.000 0.724 172 G HN 1.290 nan 8.290 nan 0.000 0.514 173 A N -0.500 122.331 122.820 0.019 0.000 2.371 173 A HA 0.695 5.661 4.320 1.077 0.000 0.257 173 A C 0.875 178.455 177.584 -0.006 0.000 1.089 173 A CA 0.181 52.228 52.037 0.016 0.000 0.794 173 A CB 0.914 19.903 19.000 -0.018 0.000 1.029 173 A HN 1.171 nan 8.150 nan 0.000 0.488 174 V N 2.841 122.759 119.914 0.007 0.000 2.715 174 V HA 0.130 4.896 4.120 1.077 0.000 0.299 174 V C 0.316 176.362 176.094 -0.079 0.000 1.054 174 V CA 0.500 62.760 62.300 -0.067 0.000 1.077 174 V CB 0.720 32.456 31.823 -0.146 0.000 0.972 174 V HN 0.637 nan 8.190 nan 0.000 0.484 175 I N 5.381 125.893 120.570 -0.097 0.000 2.433 175 I HA 0.499 5.315 4.170 1.077 0.000 0.292 175 I C -0.460 175.600 176.117 -0.096 0.000 1.001 175 I CA -0.284 60.949 61.300 -0.112 0.000 1.119 175 I CB 1.693 39.626 38.000 -0.111 0.000 1.289 175 I HN 0.416 nan 8.210 nan 0.000 0.438 176 I N 5.068 125.587 120.570 -0.086 0.000 2.509 176 I HA 0.386 5.202 4.170 1.077 0.000 0.293 176 I C 0.109 176.208 176.117 -0.031 0.000 1.020 176 I CA -0.365 60.910 61.300 -0.041 0.000 1.088 176 I CB 2.415 40.412 38.000 -0.005 0.000 1.267 176 I HN 0.573 nan 8.210 nan 0.000 0.430 177 T N 1.268 115.812 114.554 -0.018 0.000 2.940 177 T HA 0.511 5.507 4.350 1.077 0.000 0.288 177 T C -0.926 173.759 174.700 -0.025 0.000 1.045 177 T CA -0.660 61.436 62.100 -0.006 0.000 1.018 177 T CB 1.808 70.672 68.868 -0.006 0.000 1.151 177 T HN 0.694 nan 8.240 nan 0.000 0.529 178 H N 0.162 119.162 119.070 -0.116 0.000 2.609 178 H HA 0.598 5.790 4.556 1.059 0.000 0.344 178 H C -0.483 174.745 175.328 -0.167 0.000 1.040 178 H CA -0.578 55.299 56.048 -0.285 0.000 1.216 178 H CB 1.471 31.239 29.762 0.010 0.000 1.529 178 H HN 0.980 nan 8.280 nan 0.000 0.519 179 T N 1.933 116.261 114.554 -0.377 0.000 2.888 179 T HA 0.280 5.276 4.350 1.077 0.000 0.284 179 T C -0.132 174.365 174.700 -0.339 0.000 1.017 179 T CA -1.095 60.901 62.100 -0.174 0.000 1.022 179 T CB 1.968 70.778 68.868 -0.097 0.000 1.013 179 T HN 0.601 nan 8.240 nan 0.000 0.465 180 Q N 0.869 120.549 119.800 -0.200 0.000 2.241 180 Q HA 0.316 5.303 4.340 1.077 0.000 0.254 180 Q C -0.102 175.809 176.000 -0.149 0.000 0.917 180 Q CA -0.043 55.641 55.803 -0.199 0.000 0.919 180 Q CB 0.624 29.230 28.738 -0.220 0.000 1.237 180 Q HN 0.843 nan 8.270 nan 0.000 0.434 181 E N 2.964 123.081 120.200 -0.139 0.000 2.294 181 E HA -0.290 4.707 4.350 1.077 0.000 0.228 181 E C 0.053 176.554 176.600 -0.165 0.000 1.253 181 E CA 0.633 56.955 56.400 -0.131 0.000 0.716 181 E CB -1.698 27.944 29.700 -0.097 0.000 1.184 181 E HN 1.072 nan 8.360 nan 0.000 0.374 182 G N 0.332 109.025 108.800 -0.178 0.000 2.295 182 G HA2 -0.347 4.259 3.960 1.077 0.000 0.287 182 G HA3 -0.347 4.259 3.960 1.077 0.000 0.287 182 G C 0.181 174.880 174.900 -0.334 0.000 1.055 182 G CA 0.791 45.745 45.100 -0.244 0.000 0.922 182 G HN 0.722 nan 8.290 nan 0.000 0.503 183 T N -4.132 110.332 114.554 -0.150 0.000 2.906 183 T HA 0.693 5.689 4.350 1.077 0.000 0.295 183 T C 0.766 175.497 174.700 0.052 0.000 1.075 183 T CA 0.013 62.060 62.100 -0.087 0.000 1.005 183 T CB 1.802 70.609 68.868 -0.101 0.000 1.136 183 T HN 1.040 nan 8.240 nan 0.000 0.498 184 M N -0.923 118.737 119.600 0.100 0.000 2.931 184 M HA -0.183 4.943 4.480 1.077 0.000 0.190 184 M C 1.452 177.771 176.300 0.032 0.000 0.626 184 M CA 1.252 56.583 55.300 0.051 0.000 0.722 184 M CB -2.713 29.879 32.600 -0.013 0.000 2.597 184 M HN 1.073 nan 8.290 nan 0.000 0.299 185 G N 1.406 110.242 108.800 0.060 0.000 2.514 185 G HA2 -0.182 4.424 3.960 1.077 0.000 0.217 185 G HA3 -0.182 4.424 3.960 1.077 0.000 0.217 185 G C -0.861 173.929 174.900 -0.183 0.000 1.198 185 G CA 1.564 46.591 45.100 -0.122 0.000 0.780 185 G HN 0.446 nan 8.290 nan 0.000 0.565 186 P HA -0.002 nan 4.420 nan 0.000 0.217 186 P C 1.469 178.620 177.300 -0.248 0.000 1.150 186 P CA 1.334 64.318 63.100 -0.193 0.000 0.832 186 P CB 0.057 31.742 31.700 -0.026 0.000 0.787 187 E N -0.357 119.779 120.200 -0.107 0.000 2.051 187 E HA -0.196 4.800 4.350 1.077 0.000 0.192 187 E C 2.216 178.770 176.600 -0.075 0.000 0.991 187 E CA 1.288 57.642 56.400 -0.077 0.000 0.799 187 E CB -0.714 28.956 29.700 -0.050 0.000 0.748 187 E HN 0.352 nan 8.360 nan 0.000 0.449 188 Q N -0.235 119.536 119.800 -0.048 0.000 2.050 188 Q HA -0.144 4.843 4.340 1.077 0.000 0.202 188 Q C 2.270 178.329 176.000 0.098 0.000 0.980 188 Q CA 1.404 57.270 55.803 0.105 0.000 0.840 188 Q CB -0.253 28.624 28.738 0.231 0.000 0.898 188 Q HN 0.304 nan 8.270 nan 0.000 0.424 189 A N 1.204 123.948 122.820 -0.128 0.000 1.902 189 A HA -0.154 4.812 4.320 1.077 0.000 0.217 189 A C 2.305 179.670 177.584 -0.364 0.000 1.181 189 A CA 1.702 53.582 52.037 -0.262 0.000 0.623 189 A CB -0.823 17.898 19.000 -0.466 0.000 0.818 189 A HN 0.408 nan 8.150 nan 0.000 0.443 190 A N -1.514 120.965 122.820 -0.567 0.000 1.858 190 A HA -0.125 4.841 4.320 1.077 0.000 0.216 190 A C 2.159 179.738 177.584 -0.008 0.000 1.190 190 A CA 1.671 53.527 52.037 -0.303 0.000 0.617 190 A CB -0.996 17.900 19.000 -0.172 0.000 0.827 190 A HN 0.670 nan 8.150 nan 0.000 0.443 191 Y N 0.482 120.763 120.300 -0.032 0.000 2.151 191 Y HA -0.215 4.982 4.550 1.078 0.000 0.284 191 Y C 2.037 178.076 175.900 0.232 0.000 1.166 191 Y CA 2.028 60.189 58.100 0.102 0.000 1.163 191 Y CB -0.219 38.236 38.460 -0.009 0.000 0.974 191 Y HN 0.233 nan 8.280 nan 0.000 0.511 192 L N -1.515 119.856 121.223 0.247 0.000 2.109 192 L HA -0.201 4.786 4.340 1.077 0.000 0.207 192 L C 2.108 179.043 176.870 0.110 0.000 1.086 192 L CA 0.561 55.524 54.840 0.204 0.000 0.760 192 L CB -0.502 41.676 42.059 0.198 0.000 0.910 192 L HN 0.220 nan 8.230 nan 0.000 0.437 193 L N -0.222 121.043 121.223 0.069 0.000 2.072 193 L HA -0.149 4.837 4.340 1.077 0.000 0.205 193 L C 2.418 179.302 176.870 0.023 0.000 1.079 193 L CA 1.488 56.365 54.840 0.063 0.000 0.752 193 L CB -0.745 41.375 42.059 0.102 0.000 0.906 193 L HN 0.265 nan 8.230 nan 0.000 0.436 194 E N -1.075 119.114 120.200 -0.018 0.000 2.533 194 E HA -0.188 4.808 4.350 1.077 0.000 0.201 194 E C 0.528 176.938 176.600 -0.318 0.000 1.097 194 E CA 0.561 56.882 56.400 -0.131 0.000 0.887 194 E CB 0.062 29.677 29.700 -0.143 0.000 0.855 194 E HN 0.601 nan 8.360 nan 0.000 0.540 195 H N -1.721 117.267 119.070 -0.136 0.000 3.052 195 H HA 0.181 5.383 4.556 1.078 0.000 0.257 195 H C 0.897 176.199 175.328 -0.043 0.000 1.193 195 H CA 0.602 56.573 56.048 -0.127 0.000 1.072 195 H CB 1.546 31.188 29.762 -0.200 0.000 1.685 195 H HN 0.346 nan 8.280 nan 0.000 0.630 196 G N 1.053 109.883 108.800 0.051 0.000 2.194 196 G HA2 -0.258 4.348 3.960 1.077 0.000 0.236 196 G HA3 -0.258 4.348 3.960 1.077 0.000 0.236 196 G C 0.634 175.572 174.900 0.063 0.000 0.987 196 G CA 0.106 45.237 45.100 0.051 0.000 0.635 196 G HN 0.597 nan 8.290 nan 0.000 0.520 197 A N 0.074 122.939 122.820 0.077 0.000 2.425 197 A HA 0.511 5.478 4.320 1.077 0.000 0.242 197 A C 0.241 177.859 177.584 0.058 0.000 1.077 197 A CA 0.790 52.867 52.037 0.068 0.000 0.781 197 A CB 0.372 19.415 19.000 0.072 0.000 1.020 197 A HN 0.551 nan 8.150 nan 0.000 0.494 198 D N 1.645 122.076 120.400 0.051 0.000 2.347 198 D HA 0.310 5.597 4.640 1.077 0.000 0.235 198 D C -1.232 175.103 176.300 0.058 0.000 1.149 198 D CA -2.003 52.028 54.000 0.050 0.000 0.850 198 D CB 1.084 41.911 40.800 0.045 0.000 1.061 198 D HN 0.169 nan 8.370 nan 0.000 0.487 199 P HA -0.203 nan 4.420 nan 0.000 0.217 199 P C 0.562 177.916 177.300 0.089 0.000 1.148 199 P CA 1.059 64.202 63.100 0.071 0.000 0.828 199 P CB 0.283 32.023 31.700 0.066 0.000 0.783 200 K N -0.383 120.071 120.400 0.091 0.000 2.551 200 K HA 0.044 5.010 4.320 1.077 0.000 0.192 200 K C 1.219 177.950 176.600 0.218 0.000 1.027 200 K CA 0.449 56.839 56.287 0.171 0.000 1.059 200 K CB 0.182 32.750 32.500 0.113 0.000 0.831 200 K HN 0.217 nan 8.250 nan 0.000 0.508 201 K N 0.327 120.793 120.400 0.110 0.000 2.447 201 K HA 0.320 5.286 4.320 1.077 0.000 0.205 201 K C 0.324 176.913 176.600 -0.018 0.000 1.059 201 K CA -0.041 56.250 56.287 0.008 0.000 1.065 201 K CB 1.023 33.525 32.500 0.003 0.000 0.885 201 K HN 0.058 nan 8.250 nan 0.000 0.545 202 I N 0.981 121.589 120.570 0.063 0.000 2.562 202 I HA 0.325 5.141 4.170 1.077 0.000 0.301 202 I C -0.522 175.643 176.117 0.080 0.000 1.003 202 I CA -1.260 60.062 61.300 0.037 0.000 1.127 202 I CB 2.340 40.368 38.000 0.046 0.000 1.304 202 I HN -0.387 nan 8.210 nan 0.000 0.446 203 V N 5.996 125.918 119.914 0.013 0.000 2.524 203 V HA 0.358 5.124 4.120 1.077 0.000 0.297 203 V C -0.262 175.839 176.094 0.011 0.000 1.035 203 V CA -0.578 61.741 62.300 0.032 0.000 0.867 203 V CB 1.769 33.572 31.823 -0.035 0.000 1.004 203 V HN 0.382 nan 8.190 nan 0.000 0.426 204 I N 4.380 124.959 120.570 0.015 0.000 2.337 204 I HA 0.441 5.258 4.170 1.077 0.000 0.291 204 I C 1.070 177.154 176.117 -0.055 0.000 1.046 204 I CA 0.479 61.762 61.300 -0.028 0.000 1.324 204 I CB 0.954 38.921 38.000 -0.054 0.000 1.409 204 I HN 0.696 nan 8.210 nan 0.000 0.494 205 G N 4.430 113.161 108.800 -0.115 0.000 2.522 205 G HA2 0.331 4.937 3.960 1.077 0.000 0.304 205 G HA3 0.331 4.937 3.960 1.077 0.000 0.304 205 G C 0.138 174.882 174.900 -0.259 0.000 1.210 205 G CA -0.274 44.704 45.100 -0.204 0.000 0.960 205 G HN 0.785 nan 8.290 nan 0.000 0.497 206 H N -1.058 117.890 119.070 -0.205 0.000 2.731 206 H HA -0.129 5.081 4.556 1.091 0.000 0.305 206 H C 1.765 176.927 175.328 -0.278 0.000 1.132 206 H CA 0.699 56.581 56.048 -0.276 0.000 1.148 206 H CB -1.336 28.217 29.762 -0.348 0.000 1.379 206 H HN 0.303 nan 8.280 nan 0.000 0.398 207 M N -0.530 118.952 119.600 -0.196 0.000 2.460 207 M HA -0.061 5.065 4.480 1.077 0.000 0.263 207 M C 2.309 178.360 176.300 -0.416 0.000 1.071 207 M CA 1.340 56.478 55.300 -0.271 0.000 1.096 207 M CB -0.919 31.523 32.600 -0.265 0.000 1.408 207 M HN 0.676 nan 8.290 nan 0.000 0.463 208 C N -1.722 117.184 119.300 -0.657 0.000 2.525 208 C HA 0.280 5.386 4.460 1.077 0.000 0.279 208 C C 2.257 177.065 174.990 -0.303 0.000 1.437 208 C CA 0.013 58.612 59.018 -0.697 0.000 1.704 208 C CB -2.293 25.073 27.740 -0.625 0.000 1.672 208 C HN 0.555 nan 8.230 nan 0.000 0.582 209 G N 0.552 109.215 108.800 -0.229 0.000 2.572 209 G HA2 -0.005 4.601 3.960 1.077 0.000 0.216 209 G HA3 -0.005 4.601 3.960 1.077 0.000 0.216 209 G C 0.516 175.320 174.900 -0.159 0.000 1.133 209 G CA 0.168 45.159 45.100 -0.181 0.000 0.791 209 G HN 0.592 nan 8.290 nan 0.000 0.538 210 N N 0.144 118.771 118.700 -0.123 0.000 2.372 210 N HA 0.142 5.528 4.740 1.077 0.000 0.285 210 N C 1.329 176.904 175.510 0.107 0.000 1.008 210 N CA 0.222 53.198 53.050 -0.124 0.000 0.880 210 N CB 1.869 40.102 38.487 -0.422 0.000 1.239 210 N HN -0.001 nan 8.380 nan 0.000 0.484 211 T N -0.601 113.981 114.554 0.047 0.000 3.043 211 T HA -0.059 4.937 4.350 1.077 0.000 0.263 211 T C 0.507 175.287 174.700 0.132 0.000 1.094 211 T CA 0.330 62.480 62.100 0.083 0.000 1.127 211 T CB -0.147 68.737 68.868 0.027 0.000 0.905 211 T HN 0.448 nan 8.240 nan 0.000 0.490 212 D N 4.000 124.488 120.400 0.147 0.000 2.348 212 D HA 0.151 5.437 4.640 1.077 0.000 0.259 212 D C -0.930 175.568 176.300 0.330 0.000 1.296 212 D CA -2.459 51.643 54.000 0.170 0.000 0.931 212 D CB 1.195 42.059 40.800 0.107 0.000 1.067 212 D HN 0.098 nan 8.370 nan 0.000 0.503 213 P HA -0.206 nan 4.420 nan 0.000 0.218 213 P C 0.873 178.331 177.300 0.263 0.000 1.146 213 P CA 0.876 64.100 63.100 0.206 0.000 0.813 213 P CB 0.382 32.134 31.700 0.087 0.000 0.778 214 D N -0.686 119.841 120.400 0.211 0.000 2.117 214 D HA -0.225 5.061 4.640 1.077 0.000 0.198 214 D C 2.012 178.414 176.300 0.169 0.000 0.982 214 D CA 0.846 54.942 54.000 0.159 0.000 0.828 214 D CB -1.024 39.849 40.800 0.123 0.000 0.967 214 D HN 0.078 nan 8.370 nan 0.000 0.464 215 Y N 0.471 120.812 120.300 0.068 0.000 2.207 215 Y HA -0.243 4.952 4.550 1.075 0.000 0.287 215 Y C 1.926 177.758 175.900 -0.114 0.000 1.156 215 Y CA 2.264 60.337 58.100 -0.045 0.000 1.182 215 Y CB -0.676 37.711 38.460 -0.122 0.000 0.979 215 Y HN 0.165 nan 8.280 nan 0.000 0.521 216 H N -0.613 118.408 119.070 -0.081 0.000 2.395 216 H HA 0.030 5.231 4.556 1.075 0.000 0.299 216 H C 2.260 177.451 175.328 -0.228 0.000 1.070 216 H CA 1.602 57.529 56.048 -0.201 0.000 1.356 216 H CB -0.129 29.600 29.762 -0.055 0.000 1.401 216 H HN 0.225 nan 8.280 nan 0.000 0.524 217 R N 0.828 121.317 120.500 -0.017 0.000 2.120 217 R HA -0.085 4.901 4.340 1.077 0.000 0.234 217 R C 1.825 178.081 176.300 -0.074 0.000 1.123 217 R CA 0.867 56.924 56.100 -0.072 0.000 0.975 217 R CB 0.002 30.333 30.300 0.052 0.000 0.866 217 R HN 0.318 nan 8.270 nan 0.000 0.446 218 K N 0.208 120.568 120.400 -0.066 0.000 2.002 218 K HA -0.081 4.885 4.320 1.077 0.000 0.209 218 K C 2.149 178.755 176.600 0.011 0.000 1.048 218 K CA 1.810 58.077 56.287 -0.035 0.000 0.930 218 K CB -0.676 31.805 32.500 -0.033 0.000 0.714 218 K HN 0.166 nan 8.250 nan 0.000 0.438 219 T N 2.731 117.212 114.554 -0.123 0.000 2.708 219 T HA -0.085 4.911 4.350 1.077 0.000 0.266 219 T C 2.140 176.845 174.700 0.007 0.000 1.037 219 T CA 1.087 63.142 62.100 -0.074 0.000 1.146 219 T CB -0.318 68.365 68.868 -0.309 0.000 0.865 219 T HN 0.086 nan 8.240 nan 0.000 0.435 220 L N 0.876 122.026 121.223 -0.121 0.000 2.191 220 L HA -0.041 4.945 4.340 1.077 0.000 0.212 220 L C 2.890 179.721 176.870 -0.066 0.000 1.103 220 L CA 0.819 55.562 54.840 -0.161 0.000 0.769 220 L CB -0.598 41.174 42.059 -0.479 0.000 0.908 220 L HN 0.257 nan 8.230 nan 0.000 0.438 221 A N -1.125 121.661 122.820 -0.056 0.000 2.121 221 A HA -0.181 4.786 4.320 1.077 0.000 0.218 221 A C 1.786 179.267 177.584 -0.172 0.000 1.154 221 A CA 1.029 53.006 52.037 -0.101 0.000 0.679 221 A CB -0.625 18.277 19.000 -0.163 0.000 0.795 221 A HN 0.430 nan 8.150 nan 0.000 0.458 222 Y N -1.010 119.261 120.300 -0.048 0.000 2.544 222 Y HA 0.268 5.465 4.550 1.078 0.000 0.286 222 Y C 1.961 177.840 175.900 -0.035 0.000 1.141 222 Y CA 0.641 58.721 58.100 -0.033 0.000 1.299 222 Y CB 0.129 38.572 38.460 -0.028 0.000 1.030 222 Y HN 0.456 nan 8.280 nan 0.000 0.543 223 G N 0.206 109.040 108.800 0.056 0.000 2.157 223 G HA2 -0.268 4.338 3.960 1.077 0.000 0.239 223 G HA3 -0.268 4.338 3.960 1.077 0.000 0.239 223 G C 0.242 175.109 174.900 -0.054 0.000 0.982 223 G CA 0.112 45.206 45.100 -0.010 0.000 0.650 223 G HN 0.372 nan 8.290 nan 0.000 0.527 224 V N -2.534 117.378 119.914 -0.004 0.000 3.336 224 V HA 0.814 5.580 4.120 1.077 0.000 0.304 224 V C 0.656 176.708 176.094 -0.070 0.000 1.073 224 V CA -1.645 60.655 62.300 0.000 0.000 1.074 224 V CB 0.734 32.587 31.823 0.051 0.000 1.161 224 V HN 0.229 nan 8.190 nan 0.000 0.460 225 Y N 1.492 121.786 120.300 -0.011 0.000 2.335 225 Y HA 0.727 5.923 4.550 1.077 0.000 0.323 225 Y C 0.584 176.478 175.900 -0.010 0.000 1.224 225 Y CA -0.341 57.753 58.100 -0.010 0.000 1.241 225 Y CB 1.410 39.851 38.460 -0.031 0.000 1.235 225 Y HN 0.766 nan 8.280 nan 0.000 0.492 226 I N -0.278 120.403 120.570 0.185 0.000 3.002 226 I HA 1.007 5.823 4.170 1.077 0.000 0.310 226 I C -1.198 175.024 176.117 0.174 0.000 1.087 226 I CA -1.348 60.025 61.300 0.122 0.000 1.017 226 I CB 2.396 40.457 38.000 0.102 0.000 1.226 226 I HN 0.542 nan 8.210 nan 0.000 0.443 227 A N 2.952 125.851 122.820 0.131 0.000 2.381 227 A HA 0.744 5.710 4.320 1.077 0.000 0.299 227 A C -1.571 176.109 177.584 0.161 0.000 1.049 227 A CA -0.295 51.847 52.037 0.175 0.000 0.715 227 A CB 0.879 19.943 19.000 0.106 0.000 1.222 227 A HN 0.560 nan 8.150 nan 0.000 0.428 228 F N 2.531 122.502 119.950 0.035 0.000 2.351 228 F HA 0.275 5.449 4.527 1.078 0.000 0.362 228 F C 0.379 176.189 175.800 0.016 0.000 1.131 228 F CA -0.638 57.350 58.000 -0.021 0.000 1.187 228 F CB 1.192 40.213 39.000 0.034 0.000 1.434 228 F HN 0.671 nan 8.300 nan 0.000 0.553 229 D N -0.453 119.995 120.400 0.080 0.000 2.501 229 D HA 0.118 5.405 4.640 1.077 0.000 0.224 229 D C 0.915 177.223 176.300 0.013 0.000 1.202 229 D CA -0.078 53.968 54.000 0.078 0.000 0.829 229 D CB 0.034 40.856 40.800 0.037 0.000 1.023 229 D HN 0.340 nan 8.370 nan 0.000 0.499 230 R N -0.154 120.294 120.500 -0.086 0.000 2.629 230 R HA 0.263 5.249 4.340 1.077 0.000 0.386 230 R C -0.482 175.824 176.300 0.009 0.000 1.071 230 R CA -0.667 55.382 56.100 -0.086 0.000 1.104 230 R CB 0.106 30.236 30.300 -0.283 0.000 1.370 230 R HN 0.026 nan 8.270 nan 0.000 0.574 231 F N 0.667 120.697 119.950 0.132 0.000 2.629 231 F HA 0.016 5.189 4.527 1.076 0.000 0.377 231 F C 1.807 177.841 175.800 0.390 0.000 1.101 231 F CA 1.982 60.124 58.000 0.237 0.000 1.301 231 F CB 0.799 39.908 39.000 0.182 0.000 1.062 231 F HN 0.394 nan 8.300 nan 0.000 0.583 232 G N 3.056 112.111 108.800 0.426 0.000 2.254 232 G HA2 -0.274 4.332 3.960 1.077 0.000 0.225 232 G HA3 -0.274 4.332 3.960 1.077 0.000 0.225 232 G C 0.065 174.959 174.900 -0.011 0.000 1.003 232 G CA -0.280 44.890 45.100 0.116 0.000 0.622 232 G HN 0.540 nan 8.290 nan 0.000 0.507 233 I N 2.078 122.561 120.570 -0.145 0.000 2.301 233 I HA 0.453 5.269 4.170 1.077 0.000 0.292 233 I C 0.137 176.140 176.117 -0.190 0.000 1.046 233 I CA 0.143 61.223 61.300 -0.366 0.000 1.282 233 I CB 1.048 38.724 38.000 -0.538 0.000 1.409 233 I HN 0.168 nan 8.210 nan 0.000 0.484 234 Q N 4.431 124.151 119.800 -0.132 0.000 2.284 234 Q HA 0.572 5.558 4.340 1.077 0.000 0.269 234 Q C 0.280 176.264 176.000 -0.025 0.000 1.026 234 Q CA -0.523 55.242 55.803 -0.064 0.000 0.831 234 Q CB 2.546 31.269 28.738 -0.024 0.000 1.322 234 Q HN 0.883 nan 8.270 nan 0.000 0.419 235 G N 1.110 109.909 108.800 -0.001 0.000 3.246 235 G HA2 -0.148 4.458 3.960 1.077 0.000 0.218 235 G HA3 -0.148 4.458 3.960 1.077 0.000 0.218 235 G C 0.597 175.589 174.900 0.154 0.000 0.978 235 G CA -0.380 44.771 45.100 0.086 0.000 0.825 235 G HN 0.446 nan 8.290 nan 0.000 0.546 236 M N 1.767 121.404 119.600 0.062 0.000 2.748 236 M HA 0.223 5.349 4.480 1.077 0.000 0.241 236 M C 1.315 177.647 176.300 0.053 0.000 1.080 236 M CA 0.019 55.352 55.300 0.056 0.000 1.068 236 M CB -1.301 31.291 32.600 -0.014 0.000 1.536 236 M HN 0.573 nan 8.290 nan 0.000 0.540 237 V N 1.601 121.539 119.914 0.040 0.000 5.791 237 V HA -0.179 4.587 4.120 1.077 0.000 0.241 237 V C 1.272 177.364 176.094 -0.005 0.000 0.700 237 V CA 0.953 63.257 62.300 0.006 0.000 0.848 237 V CB -2.412 29.424 31.823 0.021 0.000 0.947 237 V HN 0.846 nan 8.190 nan 0.000 0.423 238 G N 0.890 109.677 108.800 -0.021 0.000 2.480 238 G HA2 0.295 4.901 3.960 1.077 0.000 0.193 238 G HA3 0.295 4.901 3.960 1.077 0.000 0.193 238 G C 0.279 175.153 174.900 -0.044 0.000 1.004 238 G CA 0.118 45.200 45.100 -0.030 0.000 0.696 238 G HN 2.257 nan 8.290 nan 0.000 0.478 239 A N 2.114 124.906 122.820 -0.047 0.000 2.327 239 A HA 0.752 5.718 4.320 1.077 0.000 0.283 239 A C -1.404 176.138 177.584 -0.070 0.000 1.127 239 A CA -0.807 51.188 52.037 -0.071 0.000 0.810 239 A CB 0.156 19.108 19.000 -0.080 0.000 1.066 239 A HN 0.317 nan 8.150 nan 0.000 0.492 240 P HA 0.010 nan 4.420 nan 0.000 0.264 240 P C 0.157 177.421 177.300 -0.060 0.000 1.173 240 P CA 0.581 63.638 63.100 -0.072 0.000 0.761 240 P CB 0.097 31.737 31.700 -0.100 0.000 0.794 241 T N -1.341 113.198 114.554 -0.026 0.000 2.927 241 T HA 0.219 5.215 4.350 1.077 0.000 0.281 241 T C 0.915 175.635 174.700 0.033 0.000 0.998 241 T CA -0.660 61.441 62.100 0.003 0.000 1.019 241 T CB 0.898 69.776 68.868 0.016 0.000 1.061 241 T HN 0.194 nan 8.240 nan 0.000 0.518 242 D N 0.334 120.793 120.400 0.098 0.000 2.178 242 D HA -0.077 5.209 4.640 1.077 0.000 0.201 242 D C 1.893 178.305 176.300 0.186 0.000 0.980 242 D CA 1.191 55.312 54.000 0.201 0.000 0.842 242 D CB -0.016 40.997 40.800 0.355 0.000 0.948 242 D HN 0.749 nan 8.370 nan 0.000 0.472 243 E N 0.654 120.929 120.200 0.125 0.000 2.077 243 E HA -0.162 4.834 4.350 1.077 0.000 0.193 243 E C 1.962 178.613 176.600 0.084 0.000 0.989 243 E CA 0.786 57.245 56.400 0.098 0.000 0.800 243 E CB -0.026 29.715 29.700 0.068 0.000 0.746 243 E HN 0.431 nan 8.360 nan 0.000 0.452 244 E N 0.528 120.766 120.200 0.064 0.000 2.106 244 E HA -0.140 4.856 4.350 1.077 0.000 0.192 244 E C 2.176 178.821 176.600 0.076 0.000 0.984 244 E CA 0.529 56.959 56.400 0.051 0.000 0.806 244 E CB -0.017 29.698 29.700 0.025 0.000 0.750 244 E HN 0.155 nan 8.360 nan 0.000 0.458 245 R N 0.528 121.075 120.500 0.078 0.000 2.070 245 R HA -0.128 4.859 4.340 1.077 0.000 0.233 245 R C 2.504 178.936 176.300 0.220 0.000 1.137 245 R CA 1.343 57.511 56.100 0.112 0.000 0.945 245 R CB -0.531 29.691 30.300 -0.129 0.000 0.845 245 R HN 0.050 nan 8.270 nan 0.000 0.430 246 V N 1.096 121.155 119.914 0.242 0.000 2.287 246 V HA -0.301 4.465 4.120 1.077 0.000 0.248 246 V C 2.469 178.610 176.094 0.078 0.000 1.053 246 V CA 2.157 64.564 62.300 0.178 0.000 1.027 246 V CB -0.579 31.325 31.823 0.136 0.000 0.646 246 V HN 0.336 nan 8.190 nan 0.000 0.447 247 R N -0.003 120.540 120.500 0.073 0.000 2.105 247 R HA -0.174 4.813 4.340 1.077 0.000 0.239 247 R C 2.205 178.525 176.300 0.033 0.000 1.135 247 R CA 2.223 58.349 56.100 0.043 0.000 0.967 247 R CB -0.524 29.802 30.300 0.043 0.000 0.861 247 R HN 0.568 nan 8.270 nan 0.000 0.442 248 T N 1.090 115.682 114.554 0.063 0.000 2.812 248 T HA -0.043 4.953 4.350 1.077 0.000 0.264 248 T C 1.706 176.398 174.700 -0.014 0.000 1.042 248 T CA 0.949 63.081 62.100 0.052 0.000 1.140 248 T CB -0.133 68.808 68.868 0.122 0.000 0.870 248 T HN 0.163 nan 8.240 nan 0.000 0.445 249 L N 0.713 121.867 121.223 -0.114 0.000 1.994 249 L HA -0.073 4.913 4.340 1.077 0.000 0.208 249 L C 2.414 179.166 176.870 -0.197 0.000 1.071 249 L CA 1.493 56.072 54.840 -0.435 0.000 0.745 249 L CB -0.431 41.364 42.059 -0.439 0.000 0.892 249 L HN 0.298 nan 8.230 nan 0.000 0.431 250 L N -0.532 120.633 121.223 -0.096 0.000 2.043 250 L HA -0.267 4.719 4.340 1.077 0.000 0.212 250 L C 2.823 179.677 176.870 -0.027 0.000 1.075 250 L CA 1.391 56.200 54.840 -0.051 0.000 0.752 250 L CB -0.814 41.231 42.059 -0.024 0.000 0.891 250 L HN 0.333 nan 8.230 nan 0.000 0.432 251 A N 0.271 123.082 122.820 -0.014 0.000 1.851 251 A HA -0.193 4.773 4.320 1.077 0.000 0.216 251 A C 2.233 179.843 177.584 0.044 0.000 1.195 251 A CA 1.671 53.716 52.037 0.014 0.000 0.622 251 A CB -0.859 18.154 19.000 0.021 0.000 0.831 251 A HN 0.362 nan 8.150 nan 0.000 0.444 252 L N -0.599 120.653 121.223 0.048 0.000 2.079 252 L HA -0.194 4.792 4.340 1.077 0.000 0.210 252 L C 2.577 179.540 176.870 0.155 0.000 1.081 252 L CA 1.035 55.974 54.840 0.165 0.000 0.752 252 L CB -0.591 41.525 42.059 0.095 0.000 0.896 252 L HN 0.381 nan 8.230 nan 0.000 0.433 253 L N -0.683 120.558 121.223 0.030 0.000 2.056 253 L HA -0.179 4.808 4.340 1.077 0.000 0.207 253 L C 2.715 179.582 176.870 -0.005 0.000 1.078 253 L CA 1.175 56.019 54.840 0.006 0.000 0.749 253 L CB -0.421 41.615 42.059 -0.039 0.000 0.901 253 L HN 0.177 nan 8.230 nan 0.000 0.433 254 R N -0.174 120.322 120.500 -0.005 0.000 2.189 254 R HA -0.117 4.869 4.340 1.077 0.000 0.223 254 R C 1.242 177.520 176.300 -0.037 0.000 1.092 254 R CA 0.918 57.007 56.100 -0.018 0.000 0.989 254 R CB -0.109 30.185 30.300 -0.009 0.000 0.876 254 R HN 0.273 nan 8.270 nan 0.000 0.457 255 D N -1.133 119.246 120.400 -0.035 0.000 2.340 255 D HA 0.094 5.381 4.640 1.077 0.000 0.220 255 D C 0.866 176.988 176.300 -0.297 0.000 1.039 255 D CA 0.837 54.763 54.000 -0.123 0.000 0.866 255 D CB 0.752 41.519 40.800 -0.055 0.000 0.913 255 D HN 0.374 nan 8.370 nan 0.000 0.523 256 G N 0.435 109.112 108.800 -0.204 0.000 2.134 256 G HA2 -0.303 4.303 3.960 1.077 0.000 0.209 256 G HA3 -0.303 4.303 3.960 1.077 0.000 0.209 256 G C 0.217 174.988 174.900 -0.215 0.000 0.993 256 G CA -0.374 44.596 45.100 -0.216 0.000 0.669 256 G HN 0.311 nan 8.290 nan 0.000 0.519 257 Y N 1.354 121.641 120.300 -0.021 0.000 2.596 257 Y HA 0.216 5.413 4.550 1.078 0.000 0.316 257 Y C 2.218 178.105 175.900 -0.023 0.000 1.156 257 Y CA 0.317 58.405 58.100 -0.020 0.000 1.300 257 Y CB 0.020 38.478 38.460 -0.003 0.000 1.130 257 Y HN 0.628 nan 8.280 nan 0.000 0.518 258 E N 0.497 120.751 120.200 0.090 0.000 2.110 258 E HA -0.213 4.783 4.350 1.077 0.000 0.193 258 E C 1.086 177.724 176.600 0.064 0.000 0.988 258 E CA 1.195 57.628 56.400 0.055 0.000 0.804 258 E CB -0.219 29.496 29.700 0.025 0.000 0.745 258 E HN 0.386 nan 8.360 nan 0.000 0.458 259 K N 0.149 120.583 120.400 0.057 0.000 2.555 259 K HA -0.032 4.934 4.320 1.077 0.000 0.193 259 K C 1.222 177.837 176.600 0.025 0.000 1.032 259 K CA 0.591 56.912 56.287 0.056 0.000 1.004 259 K CB 0.125 32.638 32.500 0.022 0.000 0.804 259 K HN 0.248 nan 8.250 nan 0.000 0.496 260 Q N 0.108 119.922 119.800 0.023 0.000 2.139 260 Q HA 0.276 5.262 4.340 1.077 0.000 0.219 260 Q C -0.529 175.560 176.000 0.148 0.000 0.805 260 Q CA -0.104 55.657 55.803 -0.069 0.000 1.024 260 Q CB 0.918 29.584 28.738 -0.118 0.000 1.163 260 Q HN 0.163 nan 8.270 nan 0.000 0.485 261 I N 0.909 121.579 120.570 0.166 0.000 2.509 261 I HA 0.487 5.303 4.170 1.077 0.000 0.293 261 I C -0.508 175.653 176.117 0.072 0.000 1.020 261 I CA -0.694 60.688 61.300 0.137 0.000 1.088 261 I CB 1.854 39.886 38.000 0.054 0.000 1.267 261 I HN -0.043 nan 8.210 nan 0.000 0.430 262 M N 6.090 125.729 119.600 0.065 0.000 2.593 262 M HA 0.630 5.757 4.480 1.077 0.000 0.290 262 M C -1.280 174.999 176.300 -0.036 0.000 1.244 262 M CA -0.696 54.569 55.300 -0.059 0.000 0.857 262 M CB 3.041 35.616 32.600 -0.043 0.000 1.738 262 M HN 0.338 nan 8.290 nan 0.000 0.461 263 L N -0.157 120.949 121.223 -0.195 0.000 2.323 263 L HA 0.901 5.887 4.340 1.077 0.000 0.265 263 L C -0.234 176.613 176.870 -0.039 0.000 1.012 263 L CA -0.579 54.217 54.840 -0.074 0.000 0.820 263 L CB 2.111 44.029 42.059 -0.235 0.000 1.334 263 L HN 0.768 nan 8.230 nan 0.000 0.427 264 S N -1.987 113.738 115.700 0.041 0.000 2.669 264 S HA 0.385 5.501 4.470 1.077 0.000 0.266 264 S C -0.550 174.022 174.600 -0.046 0.000 1.149 264 S CA -0.448 57.740 58.200 -0.020 0.000 0.842 264 S CB 1.054 64.340 63.200 0.143 0.000 1.160 264 S HN 0.793 nan 8.310 nan 0.000 0.487 265 H N 0.403 119.620 119.070 0.246 0.000 2.855 265 H HA 0.383 5.582 4.556 1.071 0.000 0.259 265 H C -0.120 175.434 175.328 0.376 0.000 0.972 265 H CA 0.452 56.688 56.048 0.313 0.000 1.213 265 H CB 0.323 30.232 29.762 0.246 0.000 1.451 265 H HN 0.566 nan 8.280 nan 0.000 0.484 266 D N 1.560 122.212 120.400 0.420 0.000 2.870 266 D HA -0.149 5.137 4.640 1.077 0.000 0.228 266 D C -0.273 176.357 176.300 0.551 0.000 1.147 266 D CA 1.038 55.316 54.000 0.462 0.000 0.757 266 D CB -1.382 39.556 40.800 0.231 0.000 1.091 266 D HN 0.539 nan 8.370 nan 0.000 0.429 267 T N -2.967 111.703 114.554 0.194 0.000 2.900 267 T HA 0.426 5.423 4.350 1.077 0.000 0.307 267 T C 0.608 175.077 174.700 -0.385 0.000 1.065 267 T CA -0.605 61.203 62.100 -0.487 0.000 1.105 267 T CB 1.925 70.430 68.868 -0.605 0.000 0.979 267 T HN 0.048 nan 8.240 nan 0.000 0.544 268 V N 3.737 123.193 119.914 -0.762 0.000 2.326 268 V HA 0.280 5.046 4.120 1.077 0.000 0.281 268 V C 0.831 176.560 176.094 -0.610 0.000 1.015 268 V CA -0.898 61.002 62.300 -0.667 0.000 0.823 268 V CB 1.028 32.183 31.823 -1.113 0.000 1.009 268 V HN 0.912 nan 8.190 nan 0.000 0.436 269 N N 2.840 121.309 118.700 -0.384 0.000 2.251 269 N HA 0.029 5.415 4.740 1.077 0.000 0.181 269 N C 0.197 175.635 175.510 -0.120 0.000 1.019 269 N CA 0.961 53.881 53.050 -0.217 0.000 0.862 269 N CB 0.850 39.270 38.487 -0.111 0.000 0.992 269 N HN 0.430 nan 8.380 nan 0.000 0.429 270 V N 1.529 121.365 119.914 -0.130 0.000 2.409 270 V HA 0.238 5.005 4.120 1.077 0.000 0.290 270 V C -1.086 174.939 176.094 -0.115 0.000 1.017 270 V CA -0.822 61.460 62.300 -0.030 0.000 0.841 270 V CB 1.309 33.172 31.823 0.067 0.000 1.003 270 V HN 0.140 nan 8.190 nan 0.000 0.426 271 W N 5.183 126.500 121.300 0.028 0.000 2.238 271 W HA 0.527 5.325 4.660 0.230 0.000 0.321 271 W C 0.083 176.601 176.519 -0.000 0.000 1.293 271 W CA -0.188 57.190 57.345 0.056 0.000 1.204 271 W CB 0.711 30.279 29.460 0.180 0.000 1.167 271 W HN 0.355 nan 8.180 nan 0.000 0.553 272 L N 4.090 125.361 121.223 0.079 0.000 2.334 272 L HA 0.803 5.789 4.340 1.077 0.000 0.277 272 L C 0.951 177.870 176.870 0.081 0.000 1.075 272 L CA -0.266 54.498 54.840 -0.126 0.000 0.804 272 L CB 0.716 42.296 42.059 -0.797 0.000 1.174 272 L HN 0.758 nan 8.230 nan 0.000 0.438 273 G N 1.999 110.911 108.800 0.187 0.000 2.447 273 G HA2 -0.169 4.437 3.960 1.077 0.000 0.220 273 G HA3 -0.169 4.437 3.960 1.077 0.000 0.220 273 G C -0.847 174.189 174.900 0.227 0.000 1.261 273 G CA -0.698 44.561 45.100 0.265 0.000 1.000 273 G HN 0.716 nan 8.290 nan 0.000 0.515 274 R N 1.421 122.043 120.500 0.202 0.000 2.491 274 R HA 0.469 5.455 4.340 1.077 0.000 0.283 274 R C -1.481 174.952 176.300 0.221 0.000 1.072 274 R CA -0.657 55.546 56.100 0.172 0.000 1.048 274 R CB 0.370 30.748 30.300 0.130 0.000 0.983 274 R HN 0.525 nan 8.270 nan 0.000 0.450 275 P HA 0.080 nan 4.420 nan 0.000 0.272 275 P C -1.106 176.301 177.300 0.179 0.000 1.223 275 P CA 0.076 63.257 63.100 0.134 0.000 0.784 275 P CB 0.427 32.157 31.700 0.050 0.000 0.923 276 F N -1.676 118.246 119.950 -0.047 0.000 2.980 276 F HA 0.845 5.975 4.527 1.004 0.000 0.335 276 F C -1.013 174.749 175.800 -0.063 0.000 1.210 276 F CA -0.987 56.971 58.000 -0.070 0.000 0.986 276 F CB 0.853 39.779 39.000 -0.124 0.000 1.469 276 F HN 0.197 nan 8.300 nan 0.000 0.519 277 T N 1.892 116.537 114.554 0.151 0.000 3.295 277 T HA 0.413 5.409 4.350 1.077 0.000 0.331 277 T C -1.029 173.769 174.700 0.164 0.000 1.142 277 T CA -0.590 61.528 62.100 0.030 0.000 1.078 277 T CB 1.342 70.217 68.868 0.012 0.000 1.150 277 T HN 0.686 nan 8.240 nan 0.000 0.465 278 L N 4.001 125.311 121.223 0.145 0.000 2.456 278 L HA 0.303 5.289 4.340 1.077 0.000 0.272 278 L C -1.905 175.035 176.870 0.117 0.000 1.189 278 L CA -1.743 53.177 54.840 0.133 0.000 0.846 278 L CB 0.155 42.307 42.059 0.155 0.000 1.111 278 L HN 0.354 nan 8.230 nan 0.000 0.475 279 P HA -0.035 nan 4.420 nan 0.000 0.265 279 P C 0.538 177.978 177.300 0.233 0.000 1.193 279 P CA 0.024 63.225 63.100 0.169 0.000 0.765 279 P CB 0.509 32.337 31.700 0.214 0.000 0.823 280 E N 4.765 125.055 120.200 0.149 0.000 2.253 280 E HA -0.228 4.768 4.350 1.077 0.000 0.202 280 E C -0.717 175.945 176.600 0.105 0.000 1.014 280 E CA 1.577 58.045 56.400 0.113 0.000 0.823 280 E CB -0.758 28.984 29.700 0.071 0.000 0.736 280 E HN 0.467 nan 8.360 nan 0.000 0.478 281 P HA -0.138 nan 4.420 nan 0.000 0.214 281 P C 1.174 178.442 177.300 -0.052 0.000 1.162 281 P CA 1.242 64.316 63.100 -0.042 0.000 0.874 281 P CB -0.327 31.266 31.700 -0.179 0.000 0.784 282 F N 1.238 121.198 119.950 0.018 0.000 2.075 282 F HA -0.092 5.087 4.527 1.087 0.000 0.297 282 F C 2.859 178.679 175.800 0.033 0.000 1.113 282 F CA 1.330 59.340 58.000 0.017 0.000 1.218 282 F CB -1.922 37.087 39.000 0.016 0.000 0.984 282 F HN -0.062 nan 8.300 nan 0.000 0.472 283 A N -0.072 122.909 122.820 0.269 0.000 1.884 283 A HA -0.274 4.692 4.320 1.077 0.000 0.219 283 A C 2.230 179.892 177.584 0.130 0.000 1.197 283 A CA 2.130 54.274 52.037 0.177 0.000 0.637 283 A CB -0.893 18.191 19.000 0.140 0.000 0.827 283 A HN 0.353 nan 8.150 nan 0.000 0.450 284 E N -1.052 119.205 120.200 0.095 0.000 2.338 284 E HA -0.113 4.883 4.350 1.077 0.000 0.197 284 E C 1.762 178.397 176.600 0.060 0.000 1.007 284 E CA 0.964 57.404 56.400 0.066 0.000 0.849 284 E CB -0.095 29.630 29.700 0.042 0.000 0.774 284 E HN 0.748 nan 8.360 nan 0.000 0.506 285 M N -0.892 118.744 119.600 0.060 0.000 2.541 285 M HA 0.057 5.183 4.480 1.077 0.000 0.252 285 M C 0.965 177.300 176.300 0.057 0.000 1.125 285 M CA 0.484 55.808 55.300 0.039 0.000 1.091 285 M CB 0.426 33.023 32.600 -0.004 0.000 1.420 285 M HN -0.109 nan 8.290 nan 0.000 0.486 286 M N 0.191 119.850 119.600 0.099 0.000 2.496 286 M HA 0.137 5.263 4.480 1.077 0.000 0.330 286 M C 1.080 177.492 176.300 0.186 0.000 1.133 286 M CA 0.227 55.601 55.300 0.124 0.000 0.964 286 M CB -0.016 32.678 32.600 0.157 0.000 1.401 286 M HN 0.264 nan 8.290 nan 0.000 0.520 287 K N -0.359 120.121 120.400 0.133 0.000 2.442 287 K HA -0.046 4.920 4.320 1.077 0.000 0.198 287 K C 0.650 177.351 176.600 0.169 0.000 1.042 287 K CA 1.109 57.478 56.287 0.137 0.000 0.958 287 K CB -0.003 32.553 32.500 0.093 0.000 0.766 287 K HN 0.178 nan 8.250 nan 0.000 0.474 288 N N 0.081 118.845 118.700 0.106 0.000 2.238 288 N HA -0.011 5.375 4.740 1.077 0.000 0.222 288 N C -1.224 174.231 175.510 -0.092 0.000 1.133 288 N CA -0.083 52.957 53.050 -0.017 0.000 0.854 288 N CB 0.212 38.455 38.487 -0.407 0.000 1.041 288 N HN 0.299 nan 8.380 nan 0.000 0.510 289 W N 4.998 126.274 121.300 -0.040 0.000 1.912 289 W HA 0.142 5.353 4.660 0.918 0.000 0.399 289 W C -0.110 176.435 176.519 0.043 0.000 0.800 289 W CA -0.422 56.907 57.345 -0.028 0.000 1.593 289 W CB -0.777 28.713 29.460 0.051 0.000 1.769 289 W HN 0.156 nan 8.180 nan 0.000 0.281 290 H N 0.708 119.684 119.070 -0.156 0.000 2.990 290 H HA 0.246 5.446 4.556 1.072 0.000 0.336 290 H C 0.557 175.610 175.328 -0.459 0.000 1.306 290 H CA -0.332 55.541 56.048 -0.292 0.000 1.118 290 H CB 0.769 30.447 29.762 -0.140 0.000 1.856 290 H HN 0.011 nan 8.280 nan 0.000 0.538 291 V N -1.879 117.826 119.914 -0.349 0.000 3.241 291 V HA -0.038 4.728 4.120 1.077 0.000 0.269 291 V C 0.914 176.914 176.094 -0.158 0.000 1.151 291 V CA 1.680 63.740 62.300 -0.401 0.000 1.158 291 V CB -0.838 30.945 31.823 -0.066 0.000 0.764 291 V HN 0.711 nan 8.190 nan 0.000 0.508 292 E N -0.489 119.678 120.200 -0.056 0.000 2.481 292 E HA 0.014 5.010 4.350 1.077 0.000 0.198 292 E C 1.699 178.297 176.600 -0.003 0.000 1.027 292 E CA 0.381 56.855 56.400 0.123 0.000 0.900 292 E CB -0.026 29.852 29.700 0.296 0.000 0.993 292 E HN 0.775 nan 8.360 nan 0.000 0.482 293 H N 1.290 120.055 119.070 -0.508 0.000 2.353 293 H HA -0.156 5.048 4.556 1.081 0.000 0.298 293 H C 1.853 177.107 175.328 -0.123 0.000 1.103 293 H CA 1.333 57.204 56.048 -0.296 0.000 1.293 293 H CB 0.035 29.591 29.762 -0.344 0.000 1.372 293 H HN 0.088 nan 8.280 nan 0.000 0.501 294 L N -0.559 120.547 121.223 -0.196 0.000 2.056 294 L HA -0.107 4.879 4.340 1.077 0.000 0.207 294 L C 1.923 178.315 176.870 -0.798 0.000 1.078 294 L CA 1.521 55.935 54.840 -0.710 0.000 0.749 294 L CB -0.934 40.534 42.059 -0.986 0.000 0.901 294 L HN 0.286 nan 8.230 nan 0.000 0.433 295 F N -2.353 117.473 119.950 -0.207 0.000 2.335 295 F HA -0.012 5.161 4.527 1.075 0.000 0.296 295 F C 2.286 178.023 175.800 -0.106 0.000 1.091 295 F CA 0.480 58.345 58.000 -0.225 0.000 1.399 295 F CB -0.948 37.751 39.000 -0.502 0.000 1.067 295 F HN -0.208 nan 8.300 nan 0.000 0.520 296 V N -0.212 119.720 119.914 0.030 0.000 2.992 296 V HA -0.030 4.736 4.120 1.077 0.000 0.250 296 V C 1.481 177.589 176.094 0.023 0.000 1.090 296 V CA 1.288 63.643 62.300 0.091 0.000 1.101 296 V CB -0.283 31.643 31.823 0.171 0.000 0.743 296 V HN 0.352 nan 8.190 nan 0.000 0.468 297 N N -0.808 117.839 118.700 -0.089 0.000 2.677 297 N HA 0.147 5.534 4.740 1.077 0.000 0.242 297 N C 1.657 177.042 175.510 -0.208 0.000 1.044 297 N CA 0.292 53.277 53.050 -0.107 0.000 0.934 297 N CB 0.390 38.846 38.487 -0.051 0.000 1.595 297 N HN 0.174 nan 8.380 nan 0.000 0.459 298 I N 2.626 122.946 120.570 -0.417 0.000 2.133 298 I HA -0.102 4.714 4.170 1.077 0.000 0.238 298 I C 2.478 178.411 176.117 -0.306 0.000 1.074 298 I CA 1.034 62.067 61.300 -0.445 0.000 1.342 298 I CB -1.071 36.438 38.000 -0.819 0.000 1.053 298 I HN 0.046 nan 8.210 nan 0.000 0.404 299 I N 0.884 121.282 120.570 -0.287 0.000 2.226 299 I HA -0.203 4.613 4.170 1.077 0.000 0.245 299 I C -0.312 175.752 176.117 -0.087 0.000 1.100 299 I CA 1.569 62.775 61.300 -0.157 0.000 1.374 299 I CB -1.544 36.382 38.000 -0.124 0.000 1.057 299 I HN 0.151 nan 8.210 nan 0.000 0.413 300 P HA -0.143 nan 4.420 nan 0.000 0.216 300 P C 1.513 178.792 177.300 -0.035 0.000 1.153 300 P CA 1.681 64.762 63.100 -0.031 0.000 0.848 300 P CB 0.003 31.695 31.700 -0.013 0.000 0.787 301 A N -0.684 122.104 122.820 -0.054 0.000 1.933 301 A HA -0.160 4.807 4.320 1.077 0.000 0.218 301 A C 2.173 179.734 177.584 -0.040 0.000 1.175 301 A CA 1.410 53.424 52.037 -0.039 0.000 0.628 301 A CB -1.653 17.323 19.000 -0.041 0.000 0.814 301 A HN 0.118 nan 8.150 nan 0.000 0.444 302 L N -0.931 120.254 121.223 -0.063 0.000 2.156 302 L HA -0.156 4.830 4.340 1.077 0.000 0.208 302 L C 2.542 179.393 176.870 -0.031 0.000 1.095 302 L CA 1.380 56.188 54.840 -0.054 0.000 0.770 302 L CB -0.363 41.651 42.059 -0.077 0.000 0.914 302 L HN 0.358 nan 8.230 nan 0.000 0.439 303 K N -0.080 120.304 120.400 -0.026 0.000 2.057 303 K HA -0.102 4.864 4.320 1.077 0.000 0.206 303 K C 1.738 178.334 176.600 -0.008 0.000 1.050 303 K CA 1.119 57.399 56.287 -0.011 0.000 0.935 303 K CB -0.195 32.302 32.500 -0.006 0.000 0.715 303 K HN 0.248 nan 8.250 nan 0.000 0.439 304 N N 1.302 119.997 118.700 -0.009 0.000 2.519 304 N HA -0.127 5.260 4.740 1.077 0.000 0.186 304 N C 0.950 176.458 175.510 -0.004 0.000 1.062 304 N CA 0.920 53.968 53.050 -0.004 0.000 0.910 304 N CB 0.085 38.571 38.487 -0.001 0.000 0.958 304 N HN 0.270 nan 8.380 nan 0.000 0.445 305 E N -0.854 119.341 120.200 -0.008 0.000 2.474 305 E HA 0.159 5.155 4.350 1.077 0.000 0.195 305 E C 0.814 177.410 176.600 -0.007 0.000 1.039 305 E CA 0.089 56.485 56.400 -0.007 0.000 0.881 305 E CB 0.530 30.224 29.700 -0.009 0.000 0.970 305 E HN 0.382 nan 8.360 nan 0.000 0.486 306 G N 1.350 110.146 108.800 -0.007 0.000 2.184 306 G HA2 -0.188 4.418 3.960 1.077 0.000 0.206 306 G HA3 -0.188 4.418 3.960 1.077 0.000 0.206 306 G C 0.256 175.152 174.900 -0.007 0.000 0.995 306 G CA -0.395 44.702 45.100 -0.006 0.000 0.651 306 G HN 0.129 nan 8.290 nan 0.000 0.511 307 I N 2.222 122.786 120.570 -0.010 0.000 2.533 307 I HA 0.265 5.081 4.170 1.077 0.000 0.284 307 I C 1.238 177.355 176.117 0.001 0.000 1.109 307 I CA -0.195 61.100 61.300 -0.008 0.000 1.412 307 I CB 0.216 38.207 38.000 -0.015 0.000 1.396 307 I HN 0.166 nan 8.210 nan 0.000 0.543 308 R N 4.519 125.022 120.500 0.005 0.000 2.531 308 R HA 0.107 5.093 4.340 1.077 0.000 0.273 308 R C 0.942 177.256 176.300 0.023 0.000 1.070 308 R CA -0.726 55.381 56.100 0.011 0.000 1.112 308 R CB 0.923 31.228 30.300 0.009 0.000 1.049 308 R HN 0.488 nan 8.270 nan 0.000 0.508 309 D N 2.176 122.591 120.400 0.024 0.000 2.172 309 D HA -0.193 5.093 4.640 1.077 0.000 0.196 309 D C 1.053 177.380 176.300 0.046 0.000 0.999 309 D CA 1.781 55.801 54.000 0.034 0.000 0.856 309 D CB 0.307 41.122 40.800 0.026 0.000 0.934 309 D HN 0.525 nan 8.370 nan 0.000 0.453 310 E N -0.199 120.024 120.200 0.037 0.000 2.208 310 E HA -0.068 4.928 4.350 1.077 0.000 0.193 310 E C 2.199 178.830 176.600 0.050 0.000 0.988 310 E CA 0.122 56.547 56.400 0.042 0.000 0.828 310 E CB 0.026 29.744 29.700 0.030 0.000 0.763 310 E HN 0.121 nan 8.360 nan 0.000 0.478 311 V N 0.632 120.572 119.914 0.044 0.000 2.488 311 V HA -0.145 4.621 4.120 1.077 0.000 0.246 311 V C 2.048 178.184 176.094 0.069 0.000 1.046 311 V CA 1.071 63.396 62.300 0.041 0.000 1.053 311 V CB -0.319 31.516 31.823 0.019 0.000 0.679 311 V HN 0.256 nan 8.190 nan 0.000 0.458 312 L N -0.177 121.105 121.223 0.098 0.000 2.079 312 L HA -0.204 4.783 4.340 1.077 0.000 0.210 312 L C 2.524 179.567 176.870 0.288 0.000 1.081 312 L CA 1.738 56.698 54.840 0.199 0.000 0.752 312 L CB -0.598 41.571 42.059 0.184 0.000 0.896 312 L HN 0.404 nan 8.230 nan 0.000 0.433 313 E N -0.556 119.755 120.200 0.183 0.000 2.208 313 E HA -0.244 4.752 4.350 1.077 0.000 0.193 313 E C 2.092 178.786 176.600 0.157 0.000 0.988 313 E CA 0.663 57.171 56.400 0.179 0.000 0.828 313 E CB 0.016 29.782 29.700 0.110 0.000 0.763 313 E HN 0.341 nan 8.360 nan 0.000 0.478 314 Q N 0.894 120.762 119.800 0.113 0.000 2.084 314 Q HA -0.110 4.877 4.340 1.077 0.000 0.202 314 Q C 1.951 178.000 176.000 0.082 0.000 0.978 314 Q CA 1.613 57.470 55.803 0.089 0.000 0.844 314 Q CB -0.018 28.759 28.738 0.065 0.000 0.898 314 Q HN 0.253 nan 8.270 nan 0.000 0.426 315 M N -1.381 118.248 119.600 0.048 0.000 2.123 315 M HA -0.051 5.075 4.480 1.077 0.000 0.263 315 M C 1.583 177.814 176.300 -0.115 0.000 1.069 315 M CA 1.374 56.631 55.300 -0.071 0.000 1.133 315 M CB -0.225 32.241 32.600 -0.223 0.000 1.356 315 M HN 0.171 nan 8.290 nan 0.000 0.415 316 F N -0.144 119.843 119.950 0.061 0.000 2.367 316 F HA 0.008 5.180 4.527 1.074 0.000 0.298 316 F C 1.900 177.749 175.800 0.080 0.000 1.094 316 F CA 0.843 58.889 58.000 0.078 0.000 1.409 316 F CB 0.063 39.121 39.000 0.096 0.000 1.064 316 F HN 0.044 nan 8.300 nan 0.000 0.528 317 I N -2.430 118.285 120.570 0.242 0.000 3.739 317 I HA 0.171 4.988 4.170 1.077 0.000 0.272 317 I C 2.566 178.758 176.117 0.125 0.000 1.167 317 I CA 0.724 62.126 61.300 0.169 0.000 1.386 317 I CB -1.096 36.989 38.000 0.141 0.000 1.490 317 I HN -0.065 nan 8.210 nan 0.000 0.452 318 G N 1.696 110.564 108.800 0.114 0.000 2.440 318 G HA2 -0.227 4.380 3.960 1.077 0.000 0.218 318 G HA3 -0.227 4.380 3.960 1.077 0.000 0.218 318 G C 1.320 176.282 174.900 0.103 0.000 1.154 318 G CA 1.074 46.234 45.100 0.099 0.000 0.767 318 G HN 0.241 nan 8.290 nan 0.000 0.552 319 N N 1.224 119.985 118.700 0.102 0.000 2.135 319 N HA -0.010 5.376 4.740 1.077 0.000 0.186 319 N C -0.407 175.075 175.510 -0.046 0.000 1.027 319 N CA 0.963 54.073 53.050 0.099 0.000 0.849 319 N CB -1.266 37.301 38.487 0.134 0.000 1.002 319 N HN 0.211 nan 8.380 nan 0.000 0.425 320 P HA -0.029 nan 4.420 nan 0.000 0.217 320 P C 1.019 178.393 177.300 0.123 0.000 1.150 320 P CA 1.394 64.509 63.100 0.024 0.000 0.832 320 P CB -0.010 31.778 31.700 0.146 0.000 0.787 321 A N -0.006 122.886 122.820 0.119 0.000 1.902 321 A HA -0.113 4.854 4.320 1.077 0.000 0.217 321 A C 2.287 179.933 177.584 0.103 0.000 1.181 321 A CA 2.099 54.214 52.037 0.130 0.000 0.623 321 A CB -1.554 17.507 19.000 0.101 0.000 0.818 321 A HN 0.203 nan 8.150 nan 0.000 0.443 322 A N -0.742 122.121 122.820 0.072 0.000 1.929 322 A HA 0.118 5.084 4.320 1.077 0.000 0.216 322 A C 2.096 179.694 177.584 0.022 0.000 1.176 322 A CA 1.442 53.530 52.037 0.085 0.000 0.628 322 A CB -0.529 18.568 19.000 0.162 0.000 0.816 322 A HN 0.669 nan 8.150 nan 0.000 0.444 323 L N -1.506 119.606 121.223 -0.186 0.000 2.017 323 L HA -0.057 4.929 4.340 1.077 0.000 0.208 323 L C 1.966 178.626 176.870 -0.351 0.000 1.073 323 L CA 2.131 56.701 54.840 -0.450 0.000 0.745 323 L CB -0.608 40.886 42.059 -0.942 0.000 0.894 323 L HN 0.312 nan 8.230 nan 0.000 0.432 324 F N -0.624 119.288 119.950 -0.062 0.000 2.615 324 F HA 0.024 5.196 4.527 1.074 0.000 0.297 324 F C 2.724 178.521 175.800 -0.006 0.000 1.124 324 F CA 0.812 58.793 58.000 -0.033 0.000 1.451 324 F CB -0.961 38.019 39.000 -0.033 0.000 1.103 324 F HN 0.301 nan 8.300 nan 0.000 0.569 325 S N 0.432 116.231 115.700 0.165 0.000 2.371 325 S HA 0.219 5.335 4.470 1.077 0.000 0.224 325 S C 1.330 175.982 174.600 0.088 0.000 1.029 325 S CA 0.277 58.545 58.200 0.114 0.000 0.978 325 S CB -0.672 62.582 63.200 0.090 0.000 0.833 325 S HN 0.496 nan 8.310 nan 0.000 0.466 326 A N 0.000 122.864 122.820 0.074 0.000 2.254 326 A HA 0.000 4.966 4.320 1.077 0.000 0.244 326 A CA 0.000 52.073 52.037 0.060 0.000 0.836 326 A CB 0.000 19.036 19.000 0.059 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486