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 2d4a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MITILGAGKV GMATAVMLMM RGYDDLLLIA RTPGKPQGEA LDLAHAAAEL DATA SEQUENCE GVDIRISGSN SYEDMRGSDI VLVTAGIGRK XXXXXXXXLE ANANTMADLA DATA SEQUENCE EKIKAYAKDA IVVITTNPVD AMTYVMYKKT GFPRERVIGF SGILDSARMA DATA SEQUENCE YYISQKLGVS FKSVNAIVLG MHGQKMFPVP RLSSVGGVPL EHLMSKEEIE DATA SEQUENCE EVVSETVNAG AKITELRGYS SNYGPAAGLV LTVEAIKRDS KRIYPYSLYL DATA SEQUENCE QGEYGYNDIV AEVPAVIGKS GIERIIELPL TEDEKRKFDE AVQAVKKLVE DATA SEQUENCE TLPPQLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 I N 1.828 122.416 120.570 0.030 0.000 2.336 2 I HA 0.487 4.657 4.170 0.000 0.000 0.292 2 I C -0.272 175.859 176.117 0.024 0.000 0.991 2 I CA -0.551 60.767 61.300 0.029 0.000 1.227 2 I CB 2.023 40.044 38.000 0.035 0.000 1.366 2 I HN 0.713 nan 8.210 nan 0.000 0.466 3 T N 7.056 121.626 114.554 0.027 0.000 2.867 3 T HA 0.618 4.968 4.350 0.000 0.000 0.282 3 T C -0.139 174.574 174.700 0.022 0.000 1.000 3 T CA -0.315 61.798 62.100 0.023 0.000 1.042 3 T CB 1.143 70.033 68.868 0.038 0.000 0.973 3 T HN 0.278 nan 8.240 nan 0.000 0.465 4 I N 3.357 123.934 120.570 0.011 0.000 2.436 4 I HA 0.337 4.507 4.170 0.000 0.000 0.289 4 I C -1.173 174.952 176.117 0.012 0.000 1.010 4 I CA -0.933 60.373 61.300 0.009 0.000 1.098 4 I CB 1.692 39.691 38.000 -0.002 0.000 1.266 4 I HN 0.220 nan 8.210 nan 0.000 0.434 5 L N 5.966 127.209 121.223 0.033 0.000 2.277 5 L HA 0.684 5.024 4.340 0.000 0.000 0.284 5 L C 0.639 177.536 176.870 0.046 0.000 1.028 5 L CA 0.323 55.199 54.840 0.061 0.000 0.835 5 L CB 0.679 42.809 42.059 0.117 0.000 1.215 5 L HN 0.906 nan 8.230 nan 0.000 0.425 6 G N 2.002 110.819 108.800 0.027 0.000 4.338 6 G HA2 0.238 4.198 3.960 0.000 0.000 0.195 6 G HA3 0.238 4.198 3.960 0.000 0.000 0.195 6 G C 0.456 175.360 174.900 0.006 0.000 1.164 6 G CA 0.259 45.372 45.100 0.022 0.000 0.872 6 G HN 0.870 nan 8.290 nan 0.000 0.301 7 A N 0.169 122.985 122.820 -0.007 0.000 2.704 7 A HA 0.268 4.588 4.320 0.000 0.000 0.299 7 A C 1.382 178.958 177.584 -0.012 0.000 1.507 7 A CA 2.220 54.248 52.037 -0.015 0.000 0.776 7 A CB -1.536 17.448 19.000 -0.025 0.000 1.027 7 A HN 2.162 nan 8.150 nan 0.000 0.475 8 G N -1.650 107.145 108.800 -0.008 0.000 3.209 8 G HA2 0.552 4.512 3.960 0.000 0.000 0.236 8 G HA3 0.552 4.512 3.960 0.000 0.000 0.236 8 G C 0.584 175.478 174.900 -0.010 0.000 1.329 8 G CA 0.109 45.201 45.100 -0.013 0.000 1.015 8 G HN 0.262 nan 8.290 nan 0.000 0.571 9 K N -1.130 119.261 120.400 -0.015 0.000 2.001 9 K HA -0.119 4.201 4.320 0.000 0.000 0.214 9 K C 2.450 179.058 176.600 0.013 0.000 1.050 9 K CA 1.769 58.056 56.287 0.000 0.000 0.934 9 K CB -0.520 31.985 32.500 0.008 0.000 0.718 9 K HN 0.180 nan 8.250 nan 0.000 0.443 10 V N 0.440 120.356 119.914 0.004 0.000 2.667 10 V HA -0.074 4.046 4.120 0.000 0.000 0.252 10 V C 1.811 177.898 176.094 -0.011 0.000 1.065 10 V CA 2.209 64.502 62.300 -0.012 0.000 1.083 10 V CB -0.373 31.435 31.823 -0.024 0.000 0.692 10 V HN 0.469 nan 8.190 nan 0.000 0.468 11 G N -0.600 108.197 108.800 -0.006 0.000 2.403 11 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 11 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 11 G C 1.472 176.373 174.900 0.002 0.000 1.154 11 G CA 0.972 46.067 45.100 -0.007 0.000 0.784 11 G HN 0.407 nan 8.290 nan 0.000 0.538 12 M N 1.066 120.673 119.600 0.012 0.000 2.288 12 M HA 0.226 4.706 4.480 0.000 0.000 0.266 12 M C 2.936 179.262 176.300 0.044 0.000 1.072 12 M CA 0.855 56.168 55.300 0.021 0.000 1.132 12 M CB -1.000 31.613 32.600 0.022 0.000 1.386 12 M HN 0.297 nan 8.290 nan 0.000 0.432 13 A N -0.047 122.815 122.820 0.071 0.000 1.902 13 A HA -0.133 4.187 4.320 0.000 0.000 0.217 13 A C 2.320 179.944 177.584 0.066 0.000 1.181 13 A CA 2.229 54.339 52.037 0.121 0.000 0.623 13 A CB -1.058 18.058 19.000 0.193 0.000 0.818 13 A HN 0.459 nan 8.150 nan 0.000 0.443 14 T N 0.183 114.753 114.554 0.027 0.000 2.777 14 T HA 0.037 4.387 4.350 0.000 0.000 0.266 14 T C 2.244 176.953 174.700 0.015 0.000 1.040 14 T CA 1.445 63.547 62.100 0.003 0.000 1.141 14 T CB -0.420 68.430 68.868 -0.029 0.000 0.868 14 T HN 0.585 nan 8.240 nan 0.000 0.444 15 A N 1.080 123.908 122.820 0.013 0.000 1.902 15 A HA -0.051 4.269 4.320 0.000 0.000 0.217 15 A C 2.583 180.175 177.584 0.013 0.000 1.181 15 A CA 1.373 53.417 52.037 0.011 0.000 0.623 15 A CB -1.060 17.941 19.000 0.002 0.000 0.818 15 A HN 0.342 nan 8.150 nan 0.000 0.443 16 V N -0.015 119.909 119.914 0.017 0.000 2.295 16 V HA -0.334 3.786 4.120 0.000 0.000 0.246 16 V C 2.663 178.762 176.094 0.008 0.000 1.049 16 V CA 2.349 64.656 62.300 0.012 0.000 1.024 16 V CB -0.726 31.109 31.823 0.019 0.000 0.648 16 V HN 0.577 nan 8.190 nan 0.000 0.447 17 M N -1.007 118.603 119.600 0.017 0.000 2.175 17 M HA -0.131 4.349 4.480 0.000 0.000 0.264 17 M C 2.134 178.449 176.300 0.025 0.000 1.063 17 M CA 1.774 57.084 55.300 0.017 0.000 1.119 17 M CB -0.360 32.257 32.600 0.028 0.000 1.377 17 M HN 0.272 nan 8.290 nan 0.000 0.415 18 L N -0.376 120.872 121.223 0.042 0.000 2.217 18 L HA -0.127 4.213 4.340 0.000 0.000 0.211 18 L C 2.656 179.535 176.870 0.015 0.000 1.107 18 L CA 0.439 55.322 54.840 0.072 0.000 0.783 18 L CB -0.409 41.706 42.059 0.095 0.000 0.919 18 L HN 0.426 nan 8.230 nan 0.000 0.442 19 M N -0.544 119.055 119.600 -0.002 0.000 2.200 19 M HA -0.162 4.318 4.480 0.000 0.000 0.265 19 M C 2.263 178.534 176.300 -0.048 0.000 1.066 19 M CA 1.706 56.994 55.300 -0.020 0.000 1.127 19 M CB -0.156 32.436 32.600 -0.013 0.000 1.379 19 M HN 0.207 nan 8.290 nan 0.000 0.420 20 M N 0.159 119.729 119.600 -0.049 0.000 2.108 20 M HA -0.194 4.286 4.480 0.000 0.000 0.261 20 M C 2.048 178.275 176.300 -0.120 0.000 1.066 20 M CA 1.530 56.792 55.300 -0.064 0.000 1.107 20 M CB -1.269 31.303 32.600 -0.047 0.000 1.356 20 M HN 0.296 nan 8.290 nan 0.000 0.406 21 R N -0.439 119.945 120.500 -0.192 0.000 2.093 21 R HA 0.073 4.413 4.340 0.000 0.000 0.224 21 R C 1.152 177.179 176.300 -0.456 0.000 1.101 21 R CA 1.016 56.864 56.100 -0.421 0.000 0.979 21 R CB -0.688 29.159 30.300 -0.756 0.000 0.877 21 R HN 0.587 nan 8.270 nan 0.000 0.441 22 G N 1.092 109.719 108.800 -0.288 0.000 2.272 22 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 22 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 22 G C 0.208 175.030 174.900 -0.129 0.000 1.067 22 G CA 0.439 45.442 45.100 -0.162 0.000 0.902 22 G HN 0.298 nan 8.290 nan 0.000 0.500 23 Y N -0.117 120.190 120.300 0.011 0.000 2.263 23 Y HA 0.298 4.848 4.550 -0.000 0.000 0.292 23 Y C 1.677 177.584 175.900 0.012 0.000 1.130 23 Y CA 1.390 59.499 58.100 0.014 0.000 1.179 23 Y CB 0.281 38.752 38.460 0.018 0.000 0.998 23 Y HN 0.486 nan 8.280 nan 0.000 0.532 24 D N -2.432 118.066 120.400 0.162 0.000 2.738 24 D HA 0.104 4.744 4.640 0.000 0.000 0.308 24 D C -1.806 174.530 176.300 0.059 0.000 1.311 24 D CA -0.696 53.361 54.000 0.095 0.000 0.799 24 D CB 0.902 41.758 40.800 0.094 0.000 1.332 24 D HN -0.279 nan 8.370 nan 0.000 0.441 25 D N 0.544 120.967 120.400 0.039 0.000 2.341 25 D HA 0.401 5.041 4.640 0.000 0.000 0.245 25 D C -0.154 176.160 176.300 0.024 0.000 1.106 25 D CA -0.010 54.004 54.000 0.022 0.000 0.905 25 D CB 0.865 41.673 40.800 0.013 0.000 1.202 25 D HN 0.343 nan 8.370 nan 0.000 0.426 26 L N -1.152 120.079 121.223 0.013 0.000 2.354 26 L HA 0.647 4.987 4.340 0.000 0.000 0.269 26 L C -1.099 175.768 176.870 -0.005 0.000 1.005 26 L CA -1.015 53.831 54.840 0.011 0.000 0.819 26 L CB 2.135 44.204 42.059 0.016 0.000 1.311 26 L HN 0.134 nan 8.230 nan 0.000 0.423 27 L N 3.520 124.739 121.223 -0.007 0.000 2.341 27 L HA 0.502 4.842 4.340 0.000 0.000 0.278 27 L C -1.148 175.705 176.870 -0.029 0.000 1.005 27 L CA -0.763 54.063 54.840 -0.023 0.000 0.818 27 L CB 1.950 43.995 42.059 -0.023 0.000 1.259 27 L HN 0.586 nan 8.230 nan 0.000 0.418 28 L N 6.247 127.443 121.223 -0.045 0.000 2.282 28 L HA 0.539 4.879 4.340 0.000 0.000 0.288 28 L C -0.313 176.506 176.870 -0.085 0.000 1.033 28 L CA -0.235 54.574 54.840 -0.051 0.000 0.807 28 L CB 1.523 43.553 42.059 -0.048 0.000 1.209 28 L HN 0.552 nan 8.230 nan 0.000 0.423 29 I N 3.073 123.584 120.570 -0.099 0.000 2.512 29 I HA 0.671 4.841 4.170 0.000 0.000 0.287 29 I C -0.355 175.659 176.117 -0.173 0.000 1.069 29 I CA -0.403 60.781 61.300 -0.193 0.000 1.056 29 I CB 2.155 39.996 38.000 -0.266 0.000 1.229 29 I HN 0.668 nan 8.210 nan 0.000 0.429 30 A N 5.866 128.570 122.820 -0.194 0.000 2.594 30 A HA 0.566 4.886 4.320 0.000 0.000 0.295 30 A C 0.644 178.174 177.584 -0.090 0.000 1.071 30 A CA -0.853 51.128 52.037 -0.093 0.000 0.685 30 A CB 1.585 20.561 19.000 -0.040 0.000 1.285 30 A HN 0.828 nan 8.150 nan 0.000 0.405 31 R N 0.284 120.800 120.500 0.026 0.000 2.075 31 R HA -0.033 4.307 4.340 0.000 0.000 0.232 31 R C 0.006 176.317 176.300 0.019 0.000 1.126 31 R CA 1.691 57.829 56.100 0.063 0.000 0.963 31 R CB -1.243 29.135 30.300 0.129 0.000 0.858 31 R HN 0.540 nan 8.270 nan 0.000 0.435 32 T N 4.863 119.423 114.554 0.009 0.000 2.758 32 T HA 0.113 4.463 4.350 0.000 0.000 0.281 32 T C -2.364 172.327 174.700 -0.015 0.000 0.963 32 T CA -0.723 61.377 62.100 -0.001 0.000 1.201 32 T CB 0.788 69.653 68.868 -0.004 0.000 0.906 32 T HN 0.157 nan 8.240 nan 0.000 0.528 33 P HA 0.089 nan 4.420 nan 0.000 0.260 33 P C 1.156 178.443 177.300 -0.022 0.000 1.172 33 P CA 0.986 64.076 63.100 -0.017 0.000 0.760 33 P CB 0.121 31.815 31.700 -0.010 0.000 0.773 34 G N 2.909 111.691 108.800 -0.029 0.000 2.257 34 G HA2 -0.389 3.571 3.960 0.000 0.000 0.267 34 G HA3 -0.389 3.571 3.960 0.000 0.000 0.267 34 G C 1.296 176.177 174.900 -0.031 0.000 0.984 34 G CA 0.961 46.044 45.100 -0.029 0.000 0.626 34 G HN 0.586 nan 8.290 nan 0.000 0.540 35 K N 1.796 122.178 120.400 -0.031 0.000 1.985 35 K HA 0.010 4.330 4.320 0.000 0.000 0.210 35 K C 0.623 177.200 176.600 -0.038 0.000 1.047 35 K CA 2.091 58.360 56.287 -0.030 0.000 0.932 35 K CB -0.853 31.631 32.500 -0.026 0.000 0.716 35 K HN 0.414 nan 8.250 nan 0.000 0.439 36 P HA -0.130 nan 4.420 nan 0.000 0.217 36 P C 0.851 178.117 177.300 -0.056 0.000 1.150 36 P CA 1.458 64.525 63.100 -0.055 0.000 0.832 36 P CB 0.040 31.696 31.700 -0.075 0.000 0.787 37 Q N 0.075 119.842 119.800 -0.056 0.000 2.084 37 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 37 Q C 2.590 178.558 176.000 -0.053 0.000 0.978 37 Q CA 2.102 57.872 55.803 -0.055 0.000 0.844 37 Q CB -1.374 27.335 28.738 -0.048 0.000 0.898 37 Q HN 0.300 nan 8.270 nan 0.000 0.426 38 G N 0.248 109.022 108.800 -0.044 0.000 2.402 38 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 38 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 38 G C 1.154 176.026 174.900 -0.047 0.000 1.162 38 G CA 0.578 45.655 45.100 -0.039 0.000 0.777 38 G HN 0.302 nan 8.290 nan 0.000 0.539 39 E N 0.162 120.336 120.200 -0.044 0.000 2.208 39 E HA 0.095 4.445 4.350 0.000 0.000 0.193 39 E C 2.810 179.375 176.600 -0.060 0.000 0.988 39 E CA 0.533 56.907 56.400 -0.043 0.000 0.828 39 E CB -0.047 29.634 29.700 -0.032 0.000 0.763 39 E HN 0.403 nan 8.360 nan 0.000 0.478 40 A N 0.748 123.528 122.820 -0.068 0.000 1.969 40 A HA -0.135 4.185 4.320 0.000 0.000 0.218 40 A C 2.049 179.556 177.584 -0.130 0.000 1.169 40 A CA 0.744 52.732 52.037 -0.081 0.000 0.635 40 A CB -0.326 18.631 19.000 -0.072 0.000 0.810 40 A HN 0.226 nan 8.150 nan 0.000 0.445 41 L N 0.220 121.350 121.223 -0.154 0.000 2.056 41 L HA -0.123 4.217 4.340 0.000 0.000 0.207 41 L C 1.928 178.531 176.870 -0.444 0.000 1.078 41 L CA 2.634 57.303 54.840 -0.285 0.000 0.749 41 L CB -0.620 41.320 42.059 -0.198 0.000 0.901 41 L HN 0.452 nan 8.230 nan 0.000 0.433 42 D N -1.121 119.153 120.400 -0.210 0.000 2.144 42 D HA -0.199 4.441 4.640 0.000 0.000 0.200 42 D C 2.096 178.347 176.300 -0.082 0.000 0.978 42 D CA 0.990 54.931 54.000 -0.097 0.000 0.833 42 D CB -0.074 40.718 40.800 -0.013 0.000 0.961 42 D HN 0.263 nan 8.370 nan 0.000 0.470 43 L N 0.134 121.305 121.223 -0.087 0.000 2.201 43 L HA 0.147 4.487 4.340 0.000 0.000 0.212 43 L C 2.041 178.873 176.870 -0.063 0.000 1.105 43 L CA 1.639 56.448 54.840 -0.053 0.000 0.775 43 L CB -0.795 41.239 42.059 -0.043 0.000 0.913 43 L HN 0.062 nan 8.230 nan 0.000 0.440 44 A N -1.703 121.037 122.820 -0.133 0.000 1.929 44 A HA -0.173 4.147 4.320 0.000 0.000 0.216 44 A C 2.061 179.623 177.584 -0.036 0.000 1.176 44 A CA 1.258 53.228 52.037 -0.111 0.000 0.628 44 A CB -0.774 18.125 19.000 -0.168 0.000 0.816 44 A HN 0.585 nan 8.150 nan 0.000 0.444 45 H N -0.019 119.046 119.070 -0.008 0.000 2.423 45 H HA 0.045 4.601 4.556 -0.000 0.000 0.297 45 H C 2.458 177.781 175.328 -0.008 0.000 1.075 45 H CA 1.049 57.092 56.048 -0.008 0.000 1.342 45 H CB -0.614 29.143 29.762 -0.007 0.000 1.395 45 H HN 0.515 nan 8.280 nan 0.000 0.530 46 A N 1.109 123.988 122.820 0.098 0.000 1.855 46 A HA -0.043 4.277 4.320 0.000 0.000 0.215 46 A C 2.689 180.291 177.584 0.030 0.000 1.191 46 A CA 1.736 53.803 52.037 0.050 0.000 0.613 46 A CB -0.955 18.060 19.000 0.026 0.000 0.829 46 A HN 0.412 nan 8.150 nan 0.000 0.442 47 A N -0.179 122.652 122.820 0.018 0.000 1.978 47 A HA 0.107 4.427 4.320 0.000 0.000 0.220 47 A C 2.407 180.000 177.584 0.015 0.000 1.170 47 A CA 2.122 54.163 52.037 0.007 0.000 0.636 47 A CB -0.874 18.124 19.000 -0.003 0.000 0.810 47 A HN 1.088 nan 8.150 nan 0.000 0.448 48 A N -0.288 122.553 122.820 0.035 0.000 1.969 48 A HA -0.103 4.217 4.320 0.000 0.000 0.218 48 A C 1.880 179.477 177.584 0.023 0.000 1.169 48 A CA 1.468 53.527 52.037 0.036 0.000 0.635 48 A CB -0.349 18.691 19.000 0.068 0.000 0.810 48 A HN 0.666 nan 8.150 nan 0.000 0.445 49 E N -0.233 119.980 120.200 0.023 0.000 2.122 49 E HA 0.038 4.388 4.350 0.000 0.000 0.190 49 E C 1.609 178.211 176.600 0.004 0.000 0.977 49 E CA 0.616 57.023 56.400 0.011 0.000 0.820 49 E CB -0.163 29.544 29.700 0.012 0.000 0.770 49 E HN 0.565 nan 8.360 nan 0.000 0.462 50 L N -0.064 121.161 121.223 0.003 0.000 2.492 50 L HA 0.106 4.446 4.340 0.000 0.000 0.223 50 L C 1.286 178.152 176.870 -0.007 0.000 1.132 50 L CA 0.469 55.306 54.840 -0.005 0.000 0.850 50 L CB -0.154 41.899 42.059 -0.009 0.000 0.966 50 L HN 0.324 nan 8.230 nan 0.000 0.454 51 G N 0.514 109.312 108.800 -0.003 0.000 2.147 51 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 51 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 51 G C 0.135 175.030 174.900 -0.009 0.000 1.005 51 G CA 0.092 45.189 45.100 -0.005 0.000 0.713 51 G HN 0.129 nan 8.290 nan 0.000 0.515 52 V N 1.199 121.106 119.914 -0.012 0.000 2.322 52 V HA 0.208 4.328 4.120 0.000 0.000 0.258 52 V C 1.034 177.121 176.094 -0.012 0.000 1.074 52 V CA -0.250 62.038 62.300 -0.019 0.000 0.909 52 V CB 1.156 32.962 31.823 -0.028 0.000 1.090 52 V HN 0.242 nan 8.190 nan 0.000 0.486 53 D N 3.238 123.633 120.400 -0.010 0.000 2.417 53 D HA -0.043 4.597 4.640 0.000 0.000 0.240 53 D C 0.883 177.180 176.300 -0.004 0.000 1.062 53 D CA 0.547 54.544 54.000 -0.005 0.000 0.959 53 D CB -0.188 40.610 40.800 -0.003 0.000 0.877 53 D HN 0.766 nan 8.370 nan 0.000 0.528 54 I N -2.129 118.437 120.570 -0.007 0.000 2.720 54 I HA 0.190 4.360 4.170 0.000 0.000 0.287 54 I C 0.258 176.373 176.117 -0.004 0.000 1.090 54 I CA -0.745 60.553 61.300 -0.002 0.000 1.384 54 I CB 0.889 38.888 38.000 -0.002 0.000 1.420 54 I HN -0.365 nan 8.210 nan 0.000 0.575 55 R N 5.954 126.453 120.500 -0.002 0.000 2.340 55 R HA 0.610 4.950 4.340 0.000 0.000 0.300 55 R C -0.831 175.462 176.300 -0.012 0.000 1.069 55 R CA -0.316 55.779 56.100 -0.008 0.000 0.984 55 R CB 0.859 31.155 30.300 -0.006 0.000 1.003 55 R HN 0.631 nan 8.270 nan 0.000 0.459 56 I N 2.141 122.699 120.570 -0.021 0.000 2.447 56 I HA 0.262 4.432 4.170 0.000 0.000 0.287 56 I C -0.252 175.841 176.117 -0.040 0.000 1.023 56 I CA -0.407 60.876 61.300 -0.029 0.000 1.083 56 I CB 1.910 39.889 38.000 -0.035 0.000 1.245 56 I HN 0.729 nan 8.210 nan 0.000 0.434 57 S N 3.642 119.318 115.700 -0.040 0.000 2.638 57 S HA 0.920 5.390 4.470 0.000 0.000 0.274 57 S C -0.618 173.949 174.600 -0.054 0.000 1.157 57 S CA -0.832 57.339 58.200 -0.049 0.000 0.826 57 S CB 2.183 65.357 63.200 -0.043 0.000 1.139 57 S HN 0.746 nan 8.310 nan 0.000 0.474 58 G N -0.500 108.263 108.800 -0.061 0.000 2.569 58 G HA2 0.760 4.720 3.960 0.000 0.000 0.300 58 G HA3 0.760 4.720 3.960 0.000 0.000 0.300 58 G C -1.075 173.776 174.900 -0.082 0.000 1.269 58 G CA -0.583 44.475 45.100 -0.070 0.000 0.959 58 G HN 1.219 nan 8.290 nan 0.000 0.478 59 S N -0.967 114.669 115.700 -0.107 0.000 2.587 59 S HA 0.441 4.911 4.470 0.000 0.000 0.269 59 S C -0.610 173.884 174.600 -0.177 0.000 1.154 59 S CA -0.763 57.361 58.200 -0.127 0.000 0.824 59 S CB 1.629 64.749 63.200 -0.132 0.000 1.118 59 S HN 0.409 nan 8.310 nan 0.000 0.462 60 N N 0.953 119.551 118.700 -0.170 0.000 2.184 60 N HA 0.155 4.895 4.740 0.000 0.000 0.206 60 N C -0.523 174.843 175.510 -0.240 0.000 1.151 60 N CA 0.040 52.972 53.050 -0.198 0.000 0.878 60 N CB 1.150 39.578 38.487 -0.098 0.000 1.014 60 N HN 0.412 nan 8.380 nan 0.000 0.512 61 S N 0.427 115.994 115.700 -0.220 0.000 2.404 61 S HA 0.225 4.695 4.470 0.000 0.000 0.309 61 S C 0.814 175.273 174.600 -0.234 0.000 1.076 61 S CA -0.513 57.585 58.200 -0.170 0.000 1.095 61 S CB 0.084 63.210 63.200 -0.123 0.000 0.972 61 S HN 0.106 nan 8.310 nan 0.000 0.484 62 Y N 2.924 123.176 120.300 -0.081 0.000 2.315 62 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 62 Y C 2.259 177.996 175.900 -0.271 0.000 1.154 62 Y CA 1.606 59.667 58.100 -0.064 0.000 1.229 62 Y CB -0.125 38.386 38.460 0.085 0.000 0.980 62 Y HN 0.763 nan 8.280 nan 0.000 0.540 63 E N -0.711 119.199 120.200 -0.485 0.000 2.478 63 E HA -0.151 4.199 4.350 0.000 0.000 0.198 63 E C 0.727 177.085 176.600 -0.404 0.000 1.046 63 E CA 0.989 56.789 56.400 -0.999 0.000 0.870 63 E CB -0.189 28.948 29.700 -0.939 0.000 0.818 63 E HN 0.446 nan 8.360 nan 0.000 0.527 64 D N 1.578 121.842 120.400 -0.226 0.000 2.347 64 D HA -0.063 4.577 4.640 0.000 0.000 0.215 64 D C 1.877 178.136 176.300 -0.068 0.000 0.976 64 D CA 0.735 54.658 54.000 -0.128 0.000 0.884 64 D CB -0.012 40.719 40.800 -0.114 0.000 0.915 64 D HN 0.490 nan 8.370 nan 0.000 0.526 65 M N -0.443 119.136 119.600 -0.035 0.000 2.659 65 M HA 0.094 4.574 4.480 0.000 0.000 0.243 65 M C 0.845 177.187 176.300 0.069 0.000 1.111 65 M CA 0.075 55.399 55.300 0.040 0.000 1.070 65 M CB 0.052 32.718 32.600 0.110 0.000 1.525 65 M HN -0.323 nan 8.290 nan 0.000 0.517 66 R N 2.065 122.590 120.500 0.042 0.000 2.473 66 R HA 0.213 4.553 4.340 0.000 0.000 0.315 66 R C 0.529 176.858 176.300 0.049 0.000 0.972 66 R CA 1.430 57.573 56.100 0.072 0.000 1.047 66 R CB -0.180 30.141 30.300 0.035 0.000 0.932 66 R HN 0.718 nan 8.270 nan 0.000 0.411 67 G N 2.574 111.410 108.800 0.060 0.000 2.141 67 G HA2 -0.215 3.745 3.960 0.000 0.000 0.195 67 G HA3 -0.215 3.745 3.960 0.000 0.000 0.195 67 G C -0.508 174.414 174.900 0.036 0.000 1.012 67 G CA -0.054 45.069 45.100 0.039 0.000 0.696 67 G HN 0.582 nan 8.290 nan 0.000 0.508 68 S N -0.084 115.646 115.700 0.049 0.000 2.489 68 S HA 0.504 4.974 4.470 0.000 0.000 0.291 68 S C 0.817 175.440 174.600 0.040 0.000 1.151 68 S CA -0.411 57.816 58.200 0.044 0.000 1.082 68 S CB 1.597 64.830 63.200 0.056 0.000 1.019 68 S HN 0.217 nan 8.310 nan 0.000 0.492 69 D N 1.645 122.062 120.400 0.028 0.000 2.137 69 D HA 0.135 4.776 4.640 0.000 0.000 0.202 69 D C 0.138 176.451 176.300 0.022 0.000 0.970 69 D CA 1.198 55.209 54.000 0.019 0.000 0.837 69 D CB 0.127 40.934 40.800 0.012 0.000 0.981 69 D HN 0.446 nan 8.370 nan 0.000 0.475 70 I N 0.220 120.806 120.570 0.027 0.000 2.533 70 I HA 0.270 4.440 4.170 0.000 0.000 0.290 70 I C -1.126 175.015 176.117 0.039 0.000 1.056 70 I CA -0.873 60.444 61.300 0.027 0.000 1.057 70 I CB 3.199 41.204 38.000 0.008 0.000 1.240 70 I HN -0.406 nan 8.210 nan 0.000 0.423 71 V N 6.913 126.858 119.914 0.052 0.000 2.349 71 V HA 0.352 4.472 4.120 0.000 0.000 0.284 71 V C -0.043 176.076 176.094 0.041 0.000 1.014 71 V CA -0.465 61.870 62.300 0.058 0.000 0.826 71 V CB 1.491 33.367 31.823 0.087 0.000 1.009 71 V HN 0.466 nan 8.190 nan 0.000 0.431 72 L N 5.593 126.831 121.223 0.025 0.000 2.325 72 L HA 0.391 4.731 4.340 0.000 0.000 0.284 72 L C -0.132 176.746 176.870 0.012 0.000 1.089 72 L CA -0.389 54.455 54.840 0.006 0.000 0.836 72 L CB 1.085 43.136 42.059 -0.014 0.000 1.184 72 L HN 0.337 nan 8.230 nan 0.000 0.444 73 V N 2.897 122.820 119.914 0.015 0.000 2.353 73 V HA 0.124 4.244 4.120 0.000 0.000 0.264 73 V C 1.082 177.181 176.094 0.010 0.000 1.049 73 V CA 0.131 62.444 62.300 0.021 0.000 0.896 73 V CB 0.830 32.667 31.823 0.024 0.000 1.025 73 V HN 0.937 nan 8.190 nan 0.000 0.475 74 T N 0.840 115.399 114.554 0.009 0.000 3.043 74 T HA 0.193 4.543 4.350 0.000 0.000 0.272 74 T C 1.334 176.042 174.700 0.014 0.000 0.990 74 T CA 0.540 62.640 62.100 -0.000 0.000 0.897 74 T CB 0.457 69.314 68.868 -0.018 0.000 1.111 74 T HN 0.600 nan 8.240 nan 0.000 0.529 75 A N 1.256 124.092 122.820 0.028 0.000 2.253 75 A HA 0.544 4.864 4.320 0.000 0.000 0.203 75 A C 1.341 178.943 177.584 0.030 0.000 1.272 75 A CA 0.256 52.315 52.037 0.036 0.000 0.847 75 A CB -1.279 17.757 19.000 0.060 0.000 0.772 75 A HN 0.699 nan 8.150 nan 0.000 0.494 76 G N -0.924 107.891 108.800 0.026 0.000 2.588 76 G HA2 0.432 4.392 3.960 0.000 0.000 0.278 76 G HA3 0.432 4.392 3.960 0.000 0.000 0.278 76 G C -0.021 174.893 174.900 0.024 0.000 1.307 76 G CA -0.439 44.676 45.100 0.026 0.000 1.016 76 G HN 0.239 nan 8.290 nan 0.000 0.503 77 I N 0.686 121.270 120.570 0.024 0.000 2.412 77 I HA 0.558 4.728 4.170 0.000 0.000 0.296 77 I C 0.936 177.070 176.117 0.028 0.000 0.987 77 I CA -0.359 60.954 61.300 0.022 0.000 1.180 77 I CB 0.988 38.999 38.000 0.017 0.000 1.340 77 I HN 0.586 nan 8.210 nan 0.000 0.455 78 G N 6.762 115.581 108.800 0.032 0.000 2.494 78 G HA2 0.331 4.291 3.960 0.000 0.000 0.270 78 G HA3 0.331 4.291 3.960 0.000 0.000 0.270 78 G C -0.254 174.672 174.900 0.043 0.000 1.423 78 G CA -0.443 44.685 45.100 0.046 0.000 1.055 78 G HN 0.673 nan 8.290 nan 0.000 0.536 79 R N -1.051 119.480 120.500 0.052 0.000 2.607 79 R HA 0.627 4.967 4.340 0.000 0.000 0.261 79 R C 0.038 176.370 176.300 0.054 0.000 1.051 79 R CA -0.551 55.574 56.100 0.041 0.000 1.110 79 R CB 1.060 31.377 30.300 0.027 0.000 1.158 79 R HN 0.502 nan 8.270 nan 0.000 0.543 90 E N 0.775 120.981 120.200 0.010 0.000 2.405 90 E HA 0.154 4.504 4.350 0.000 0.000 0.194 90 E C 1.279 177.885 176.600 0.010 0.000 1.149 90 E CA 0.544 56.950 56.400 0.010 0.000 0.933 90 E CB 0.264 29.967 29.700 0.004 0.000 1.028 90 E HN 0.507 nan 8.360 nan 0.000 0.487 91 A N 0.833 123.659 122.820 0.010 0.000 2.251 91 A HA -0.002 4.318 4.320 0.000 0.000 0.209 91 A C 1.488 179.078 177.584 0.010 0.000 1.187 91 A CA 0.057 52.099 52.037 0.008 0.000 0.823 91 A CB 0.116 19.120 19.000 0.007 0.000 0.846 91 A HN 0.115 nan 8.150 nan 0.000 0.486 92 N N 0.467 119.175 118.700 0.014 0.000 2.467 92 N HA 0.038 4.778 4.740 0.000 0.000 0.184 92 N C 1.630 177.150 175.510 0.017 0.000 1.106 92 N CA 0.963 54.023 53.050 0.017 0.000 0.892 92 N CB -0.004 38.497 38.487 0.024 0.000 0.969 92 N HN 0.490 nan 8.380 nan 0.000 0.454 93 A N 1.295 124.125 122.820 0.016 0.000 1.929 93 A HA -0.057 4.263 4.320 0.000 0.000 0.216 93 A C 2.034 179.622 177.584 0.006 0.000 1.176 93 A CA 0.929 52.977 52.037 0.019 0.000 0.628 93 A CB -0.182 18.831 19.000 0.022 0.000 0.816 93 A HN 0.175 nan 8.150 nan 0.000 0.444 94 N N 0.133 118.833 118.700 0.000 0.000 2.142 94 N HA -0.130 4.610 4.740 0.000 0.000 0.186 94 N C 1.994 177.492 175.510 -0.019 0.000 1.023 94 N CA 2.132 55.176 53.050 -0.010 0.000 0.852 94 N CB -0.734 37.749 38.487 -0.008 0.000 0.998 94 N HN 0.698 nan 8.380 nan 0.000 0.424 95 T N -1.204 113.343 114.554 -0.012 0.000 2.951 95 T HA 0.006 4.356 4.350 0.000 0.000 0.268 95 T C 1.896 176.579 174.700 -0.028 0.000 1.073 95 T CA 0.651 62.740 62.100 -0.017 0.000 1.134 95 T CB -0.014 68.854 68.868 0.000 0.000 0.884 95 T HN -0.066 nan 8.240 nan 0.000 0.479 96 M N 1.492 121.081 119.600 -0.018 0.000 2.156 96 M HA 0.255 4.735 4.480 0.000 0.000 0.264 96 M C 2.909 179.177 176.300 -0.053 0.000 1.067 96 M CA 1.557 56.842 55.300 -0.025 0.000 1.131 96 M CB -1.567 31.033 32.600 -0.001 0.000 1.368 96 M HN 0.512 nan 8.290 nan 0.000 0.416 97 A N 0.184 122.976 122.820 -0.045 0.000 1.933 97 A HA -0.213 4.107 4.320 0.000 0.000 0.218 97 A C 1.931 179.463 177.584 -0.087 0.000 1.175 97 A CA 2.292 54.292 52.037 -0.062 0.000 0.628 97 A CB -0.857 18.117 19.000 -0.042 0.000 0.814 97 A HN 0.504 nan 8.150 nan 0.000 0.444 98 D N -0.640 119.709 120.400 -0.085 0.000 2.103 98 D HA -0.089 4.551 4.640 0.000 0.000 0.199 98 D C 1.649 177.849 176.300 -0.167 0.000 0.978 98 D CA 0.925 54.857 54.000 -0.114 0.000 0.829 98 D CB -0.198 40.542 40.800 -0.100 0.000 0.981 98 D HN 0.187 nan 8.370 nan 0.000 0.464 99 L N 0.708 121.834 121.223 -0.162 0.000 2.127 99 L HA 0.016 4.356 4.340 0.000 0.000 0.211 99 L C 2.434 179.209 176.870 -0.158 0.000 1.089 99 L CA 1.547 56.285 54.840 -0.171 0.000 0.757 99 L CB -0.987 41.023 42.059 -0.083 0.000 0.899 99 L HN 0.133 nan 8.230 nan 0.000 0.434 100 A N -1.092 121.634 122.820 -0.156 0.000 2.019 100 A HA -0.156 4.164 4.320 0.000 0.000 0.219 100 A C 2.145 179.594 177.584 -0.225 0.000 1.164 100 A CA 1.404 53.319 52.037 -0.204 0.000 0.644 100 A CB -0.280 18.607 19.000 -0.187 0.000 0.805 100 A HN 0.389 nan 8.150 nan 0.000 0.449 101 E N -0.004 120.082 120.200 -0.191 0.000 2.318 101 E HA -0.035 4.315 4.350 0.000 0.000 0.193 101 E C 1.673 178.139 176.600 -0.223 0.000 0.998 101 E CA 0.525 56.810 56.400 -0.191 0.000 0.859 101 E CB -0.107 29.500 29.700 -0.157 0.000 0.812 101 E HN 0.586 nan 8.360 nan 0.000 0.492 102 K N 1.183 121.462 120.400 -0.202 0.000 2.076 102 K HA -0.000 4.320 4.320 0.000 0.000 0.204 102 K C 2.125 178.676 176.600 -0.083 0.000 1.051 102 K CA 0.686 56.883 56.287 -0.149 0.000 0.949 102 K CB -0.191 32.235 32.500 -0.122 0.000 0.726 102 K HN 0.196 nan 8.250 nan 0.000 0.443 103 I N 0.073 120.614 120.570 -0.049 0.000 2.928 103 I HA -0.049 4.121 4.170 0.000 0.000 0.266 103 I C 1.764 177.894 176.117 0.022 0.000 1.234 103 I CA 1.403 62.725 61.300 0.036 0.000 1.483 103 I CB -0.642 37.370 38.000 0.021 0.000 1.097 103 I HN 0.033 nan 8.210 nan 0.000 0.455 104 K N 1.456 121.782 120.400 -0.123 0.000 2.288 104 K HA 0.080 4.400 4.320 0.000 0.000 0.201 104 K C 1.847 178.410 176.600 -0.060 0.000 1.048 104 K CA 1.056 57.314 56.287 -0.049 0.000 0.956 104 K CB 0.168 32.566 32.500 -0.169 0.000 0.746 104 K HN 0.451 nan 8.250 nan 0.000 0.461 105 A N -0.439 122.218 122.820 -0.273 0.000 2.085 105 A HA 0.088 4.408 4.320 0.000 0.000 0.208 105 A C 0.671 177.997 177.584 -0.429 0.000 1.191 105 A CA 0.120 51.874 52.037 -0.472 0.000 0.799 105 A CB 0.090 18.571 19.000 -0.865 0.000 0.877 105 A HN 0.327 nan 8.150 nan 0.000 0.473 106 Y N -2.003 118.340 120.300 0.071 0.000 2.527 106 Y HA 0.598 5.148 4.550 -0.000 0.000 0.247 106 Y C 1.065 177.014 175.900 0.082 0.000 1.138 106 Y CA -0.429 57.714 58.100 0.070 0.000 1.228 106 Y CB 0.418 38.923 38.460 0.074 0.000 1.252 106 Y HN 0.229 nan 8.280 nan 0.000 0.531 107 A N 0.779 123.727 122.820 0.214 0.000 2.897 107 A HA 0.235 4.555 4.320 0.000 0.000 0.230 107 A C 1.359 179.080 177.584 0.230 0.000 0.896 107 A CA -0.507 51.647 52.037 0.195 0.000 1.114 107 A CB -0.192 18.930 19.000 0.202 0.000 1.230 107 A HN 0.292 nan 8.150 nan 0.000 0.481 108 K N 0.167 120.664 120.400 0.162 0.000 2.360 108 K HA -0.169 4.151 4.320 0.000 0.000 0.201 108 K C 0.229 176.597 176.600 -0.386 0.000 1.046 108 K CA 1.828 58.130 56.287 0.026 0.000 0.940 108 K CB -0.148 32.354 32.500 0.003 0.000 0.748 108 K HN 0.409 nan 8.250 nan 0.000 0.465 109 D N 0.212 120.500 120.400 -0.188 0.000 2.538 109 D HA 0.242 4.882 4.640 0.000 0.000 0.231 109 D C -0.189 176.037 176.300 -0.123 0.000 1.229 109 D CA -0.618 53.256 54.000 -0.211 0.000 0.828 109 D CB 0.571 41.300 40.800 -0.119 0.000 1.035 109 D HN 0.313 nan 8.370 nan 0.000 0.495 110 A N 0.107 122.894 122.820 -0.057 0.000 2.294 110 A HA 0.645 4.965 4.320 0.000 0.000 0.330 110 A C -0.419 177.200 177.584 0.057 0.000 1.133 110 A CA -0.722 51.333 52.037 0.030 0.000 0.836 110 A CB 0.607 19.665 19.000 0.096 0.000 1.190 110 A HN 0.158 nan 8.150 nan 0.000 0.492 111 I N 0.871 121.469 120.570 0.047 0.000 2.395 111 I HA 0.370 4.540 4.170 0.000 0.000 0.289 111 I C 0.135 176.300 176.117 0.079 0.000 1.023 111 I CA -0.024 61.307 61.300 0.051 0.000 1.350 111 I CB 1.505 39.509 38.000 0.006 0.000 1.409 111 I HN 0.417 nan 8.210 nan 0.000 0.507 112 V N 5.475 125.449 119.914 0.100 0.000 2.448 112 V HA 0.824 4.944 4.120 0.000 0.000 0.295 112 V C -0.378 175.739 176.094 0.037 0.000 1.025 112 V CA -0.881 61.464 62.300 0.075 0.000 0.859 112 V CB 1.576 33.451 31.823 0.086 0.000 0.988 112 V HN 0.542 nan 8.190 nan 0.000 0.431 113 V N 3.075 123.003 119.914 0.024 0.000 2.409 113 V HA 0.748 4.868 4.120 0.000 0.000 0.291 113 V C -0.435 175.684 176.094 0.041 0.000 1.020 113 V CA -0.574 61.742 62.300 0.027 0.000 0.848 113 V CB 1.143 32.980 31.823 0.024 0.000 0.990 113 V HN 0.752 nan 8.190 nan 0.000 0.430 114 I N 4.618 125.226 120.570 0.063 0.000 2.315 114 I HA 0.446 4.616 4.170 0.000 0.000 0.291 114 I C 1.321 177.486 176.117 0.080 0.000 1.006 114 I CA 0.458 61.793 61.300 0.059 0.000 1.265 114 I CB 1.692 39.728 38.000 0.060 0.000 1.387 114 I HN 0.786 nan 8.210 nan 0.000 0.475 115 T N 2.471 117.048 114.554 0.039 0.000 3.069 115 T HA 0.090 4.440 4.350 0.000 0.000 0.252 115 T C 0.798 175.524 174.700 0.043 0.000 1.053 115 T CA 0.068 62.184 62.100 0.026 0.000 0.964 115 T CB -0.130 68.691 68.868 -0.078 0.000 1.005 115 T HN 0.564 nan 8.240 nan 0.000 0.532 116 T N 3.685 118.266 114.554 0.045 0.000 2.907 116 T HA 0.254 4.604 4.350 0.000 0.000 0.298 116 T C 0.178 174.916 174.700 0.063 0.000 1.017 116 T CA -0.356 61.773 62.100 0.048 0.000 1.118 116 T CB 0.519 69.411 68.868 0.040 0.000 0.948 116 T HN 0.119 nan 8.240 nan 0.000 0.531 117 N N 2.807 121.548 118.700 0.068 0.000 2.370 117 N HA 0.372 5.112 4.740 0.000 0.000 0.303 117 N C -2.827 172.719 175.510 0.061 0.000 1.103 117 N CA -1.829 51.271 53.050 0.083 0.000 0.848 117 N CB 1.750 40.303 38.487 0.109 0.000 1.235 117 N HN 0.237 nan 8.380 nan 0.000 0.496 118 P HA 0.031 nan 4.420 nan 0.000 0.276 118 P C 1.114 178.461 177.300 0.079 0.000 1.253 118 P CA -0.124 63.020 63.100 0.073 0.000 0.766 118 P CB 0.996 32.723 31.700 0.044 0.000 0.845 119 V N 3.966 123.937 119.914 0.096 0.000 2.407 119 V HA -0.225 3.895 4.120 0.000 0.000 0.248 119 V C 1.411 177.554 176.094 0.080 0.000 1.055 119 V CA 2.055 64.399 62.300 0.074 0.000 1.049 119 V CB -0.587 31.253 31.823 0.028 0.000 0.662 119 V HN 0.520 nan 8.190 nan 0.000 0.455 120 D N 0.210 120.657 120.400 0.078 0.000 2.144 120 D HA -0.113 4.527 4.640 0.000 0.000 0.200 120 D C 2.127 178.490 176.300 0.104 0.000 0.978 120 D CA 1.530 55.576 54.000 0.077 0.000 0.833 120 D CB 0.020 40.843 40.800 0.039 0.000 0.961 120 D HN 0.590 nan 8.370 nan 0.000 0.470 121 A N 1.135 124.001 122.820 0.077 0.000 1.874 121 A HA -0.101 4.219 4.320 0.000 0.000 0.214 121 A C 2.191 179.855 177.584 0.135 0.000 1.189 121 A CA 0.883 52.965 52.037 0.074 0.000 0.615 121 A CB -0.249 18.766 19.000 0.025 0.000 0.830 121 A HN 0.029 nan 8.150 nan 0.000 0.443 122 M N -0.036 119.627 119.600 0.105 0.000 2.117 122 M HA -0.099 4.381 4.480 0.000 0.000 0.262 122 M C 2.128 178.502 176.300 0.123 0.000 1.065 122 M CA 1.964 57.323 55.300 0.099 0.000 1.114 122 M CB -2.066 30.577 32.600 0.072 0.000 1.361 122 M HN 0.405 nan 8.290 nan 0.000 0.408 123 T N -0.372 114.263 114.554 0.135 0.000 2.833 123 T HA -0.188 4.162 4.350 0.000 0.000 0.269 123 T C 1.689 176.512 174.700 0.204 0.000 1.054 123 T CA 1.198 63.383 62.100 0.141 0.000 1.135 123 T CB -0.456 68.488 68.868 0.127 0.000 0.869 123 T HN 0.343 nan 8.240 nan 0.000 0.466 124 Y N 1.555 121.934 120.300 0.132 0.000 2.200 124 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 124 Y C 2.268 178.267 175.900 0.164 0.000 1.137 124 Y CA 0.782 59.002 58.100 0.200 0.000 1.163 124 Y CB -0.408 38.151 38.460 0.165 0.000 0.988 124 Y HN -0.020 nan 8.280 nan 0.000 0.518 125 V N -0.076 120.023 119.914 0.308 0.000 2.358 125 V HA -0.304 3.816 4.120 0.000 0.000 0.246 125 V C 2.311 178.423 176.094 0.030 0.000 1.047 125 V CA 1.988 64.387 62.300 0.166 0.000 1.035 125 V CB -0.658 31.240 31.823 0.124 0.000 0.658 125 V HN 0.481 nan 8.190 nan 0.000 0.452 126 M N -0.378 119.241 119.600 0.032 0.000 2.132 126 M HA -0.167 4.313 4.480 0.000 0.000 0.263 126 M C 2.068 178.317 176.300 -0.085 0.000 1.065 126 M CA 1.899 57.173 55.300 -0.044 0.000 1.122 126 M CB -0.793 31.797 32.600 -0.017 0.000 1.365 126 M HN 0.459 nan 8.290 nan 0.000 0.411 127 Y N 0.814 121.020 120.300 -0.157 0.000 2.097 127 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 127 Y C 1.894 177.631 175.900 -0.271 0.000 1.152 127 Y CA 1.944 59.911 58.100 -0.222 0.000 1.136 127 Y CB -0.403 37.884 38.460 -0.288 0.000 0.975 127 Y HN 0.110 nan 8.280 nan 0.000 0.498 128 K N 0.320 120.435 120.400 -0.475 0.000 2.097 128 K HA -0.102 4.218 4.320 0.000 0.000 0.205 128 K C 1.827 178.228 176.600 -0.332 0.000 1.050 128 K CA 1.239 57.228 56.287 -0.497 0.000 0.938 128 K CB -0.161 32.168 32.500 -0.285 0.000 0.718 128 K HN 0.320 nan 8.250 nan 0.000 0.442 129 K N 0.086 120.339 120.400 -0.244 0.000 2.305 129 K HA 0.011 4.331 4.320 0.000 0.000 0.199 129 K C 2.012 178.454 176.600 -0.262 0.000 1.047 129 K CA 1.129 57.292 56.287 -0.206 0.000 0.976 129 K CB -0.107 32.300 32.500 -0.154 0.000 0.765 129 K HN 0.336 nan 8.250 nan 0.000 0.474 130 T N -2.648 111.691 114.554 -0.358 0.000 3.009 130 T HA 0.098 4.448 4.350 0.000 0.000 0.258 130 T C 1.515 176.049 174.700 -0.276 0.000 1.063 130 T CA 0.827 62.608 62.100 -0.530 0.000 1.139 130 T CB -0.122 68.127 68.868 -1.031 0.000 0.890 130 T HN 0.260 nan 8.240 nan 0.000 0.471 131 G N 1.312 109.960 108.800 -0.254 0.000 2.153 131 G HA2 -0.206 3.754 3.960 0.000 0.000 0.252 131 G HA3 -0.206 3.754 3.960 0.000 0.000 0.252 131 G C -0.131 174.815 174.900 0.077 0.000 0.994 131 G CA -0.101 44.903 45.100 -0.160 0.000 0.698 131 G HN 0.469 nan 8.290 nan 0.000 0.521 132 F N 1.594 121.437 119.950 -0.178 0.000 2.382 132 F HA 0.454 4.981 4.527 -0.000 0.000 0.331 132 F C -0.994 174.807 175.800 0.002 0.000 1.121 132 F CA -2.918 55.041 58.000 -0.068 0.000 1.183 132 F CB 0.492 39.478 39.000 -0.024 0.000 1.207 132 F HN -0.072 nan 8.300 nan 0.000 0.555 133 P HA 0.063 nan 4.420 nan 0.000 0.271 133 P C 0.612 178.040 177.300 0.214 0.000 1.216 133 P CA -0.253 62.939 63.100 0.154 0.000 0.776 133 P CB 0.562 32.290 31.700 0.047 0.000 0.881 134 R N 2.848 123.477 120.500 0.216 0.000 2.154 134 R HA -0.223 4.117 4.340 0.000 0.000 0.248 134 R C 0.643 176.970 176.300 0.046 0.000 1.155 134 R CA 1.938 58.064 56.100 0.042 0.000 0.979 134 R CB -0.780 29.489 30.300 -0.051 0.000 0.869 134 R HN 0.327 nan 8.270 nan 0.000 0.452 135 E N 0.387 120.619 120.200 0.054 0.000 2.418 135 E HA -0.024 4.326 4.350 0.000 0.000 0.197 135 E C 1.273 177.886 176.600 0.021 0.000 1.026 135 E CA 0.796 57.213 56.400 0.028 0.000 0.862 135 E CB 0.072 29.784 29.700 0.021 0.000 0.799 135 E HN 0.419 nan 8.360 nan 0.000 0.518 136 R N 0.024 120.560 120.500 0.060 0.000 2.509 136 R HA 0.227 4.567 4.340 0.000 0.000 0.300 136 R C -0.630 175.753 176.300 0.137 0.000 0.985 136 R CA -0.014 56.130 56.100 0.074 0.000 1.092 136 R CB 1.140 31.472 30.300 0.053 0.000 1.237 136 R HN -0.066 nan 8.270 nan 0.000 0.546 137 V N 2.655 122.639 119.914 0.117 0.000 2.325 137 V HA 0.390 4.510 4.120 0.000 0.000 0.280 137 V C -0.337 175.778 176.094 0.036 0.000 1.016 137 V CA -0.500 61.866 62.300 0.109 0.000 0.818 137 V CB 1.544 33.468 31.823 0.168 0.000 1.019 137 V HN 0.132 nan 8.190 nan 0.000 0.434 138 I N 3.731 124.302 120.570 0.001 0.000 2.406 138 I HA 0.633 4.803 4.170 0.000 0.000 0.290 138 I C 0.779 176.914 176.117 0.030 0.000 0.999 138 I CA -0.469 60.798 61.300 -0.055 0.000 1.124 138 I CB 2.025 39.877 38.000 -0.247 0.000 1.289 138 I HN 0.631 nan 8.210 nan 0.000 0.441 139 G N 5.036 113.888 108.800 0.086 0.000 2.335 139 G HA2 0.400 4.360 3.960 0.000 0.000 0.316 139 G HA3 0.400 4.360 3.960 0.000 0.000 0.316 139 G C -1.001 174.037 174.900 0.230 0.000 1.129 139 G CA -0.370 44.810 45.100 0.134 0.000 0.899 139 G HN 0.492 nan 8.290 nan 0.000 0.448 140 F N 4.190 124.176 119.950 0.061 0.000 2.464 140 F HA 0.349 4.876 4.527 0.000 0.000 0.353 140 F C 1.252 176.942 175.800 -0.183 0.000 1.191 140 F CA -0.176 57.850 58.000 0.043 0.000 1.147 140 F CB 0.716 39.720 39.000 0.008 0.000 1.294 140 F HN 0.443 nan 8.300 nan 0.000 0.583 141 S N 2.721 118.089 115.700 -0.554 0.000 3.334 141 S HA 0.232 4.702 4.470 0.000 0.000 0.224 141 S C 2.051 176.327 174.600 -0.540 0.000 0.959 141 S CA 0.359 58.191 58.200 -0.613 0.000 0.815 141 S CB -0.775 62.280 63.200 -0.241 0.000 0.861 141 S HN 0.566 nan 8.310 nan 0.000 0.596 142 G N 2.430 110.977 108.800 -0.421 0.000 2.491 142 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 142 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 142 G C 1.292 175.955 174.900 -0.395 0.000 1.180 142 G CA 1.413 46.311 45.100 -0.338 0.000 0.774 142 G HN 0.424 nan 8.290 nan 0.000 0.562 143 I N 0.335 120.542 120.570 -0.605 0.000 2.248 143 I HA -0.150 4.020 4.170 0.000 0.000 0.248 143 I C 2.493 178.414 176.117 -0.327 0.000 1.107 143 I CA 0.741 61.748 61.300 -0.490 0.000 1.373 143 I CB -0.531 37.115 38.000 -0.590 0.000 1.055 143 I HN 0.184 nan 8.210 nan 0.000 0.418 144 L N 0.108 121.091 121.223 -0.400 0.000 2.072 144 L HA -0.131 4.209 4.340 0.000 0.000 0.205 144 L C 2.006 178.829 176.870 -0.077 0.000 1.079 144 L CA 1.857 56.605 54.840 -0.153 0.000 0.752 144 L CB -0.931 41.094 42.059 -0.056 0.000 0.906 144 L HN 0.211 nan 8.230 nan 0.000 0.436 145 D N -1.112 119.245 120.400 -0.072 0.000 2.144 145 D HA -0.182 4.458 4.640 0.000 0.000 0.199 145 D C 2.280 178.555 176.300 -0.042 0.000 0.984 145 D CA 1.453 55.432 54.000 -0.035 0.000 0.834 145 D CB -0.071 40.705 40.800 -0.041 0.000 0.955 145 D HN 0.399 nan 8.370 nan 0.000 0.465 146 S N 0.271 115.923 115.700 -0.079 0.000 2.356 146 S HA -0.138 4.332 4.470 0.000 0.000 0.223 146 S C 2.079 176.660 174.600 -0.033 0.000 1.032 146 S CA 1.537 59.705 58.200 -0.052 0.000 1.005 146 S CB -0.144 63.019 63.200 -0.062 0.000 0.867 146 S HN 0.248 nan 8.310 nan 0.000 0.449 147 A N 1.658 124.439 122.820 -0.066 0.000 1.902 147 A HA -0.086 4.234 4.320 0.000 0.000 0.217 147 A C 2.246 179.773 177.584 -0.094 0.000 1.181 147 A CA 1.508 53.488 52.037 -0.095 0.000 0.623 147 A CB -0.653 18.264 19.000 -0.139 0.000 0.818 147 A HN 0.616 nan 8.150 nan 0.000 0.443 148 R N -1.435 119.025 120.500 -0.066 0.000 2.081 148 R HA -0.108 4.232 4.340 0.000 0.000 0.235 148 R C 2.351 178.699 176.300 0.078 0.000 1.131 148 R CA 1.703 57.776 56.100 -0.046 0.000 0.960 148 R CB -0.376 29.958 30.300 0.058 0.000 0.856 148 R HN 0.675 nan 8.270 nan 0.000 0.436 149 M N 0.189 119.859 119.600 0.117 0.000 2.159 149 M HA -0.128 4.352 4.480 0.000 0.000 0.263 149 M C 2.189 178.567 176.300 0.129 0.000 1.063 149 M CA 1.773 57.173 55.300 0.167 0.000 1.110 149 M CB -0.067 32.588 32.600 0.092 0.000 1.374 149 M HN 0.231 nan 8.290 nan 0.000 0.411 150 A N -0.445 122.421 122.820 0.077 0.000 1.877 150 A HA -0.259 4.061 4.320 0.000 0.000 0.216 150 A C 1.951 179.602 177.584 0.111 0.000 1.186 150 A CA 1.737 53.832 52.037 0.096 0.000 0.620 150 A CB -1.360 17.695 19.000 0.091 0.000 0.822 150 A HN 0.733 nan 8.150 nan 0.000 0.443 151 Y N -0.957 119.275 120.300 -0.115 0.000 2.181 151 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 151 Y C 2.142 177.927 175.900 -0.192 0.000 1.146 151 Y CA 2.103 60.089 58.100 -0.189 0.000 1.164 151 Y CB -0.340 37.840 38.460 -0.467 0.000 0.982 151 Y HN 0.383 nan 8.280 nan 0.000 0.515 152 Y N -0.679 119.700 120.300 0.131 0.000 2.263 152 Y HA -0.204 4.346 4.550 0.000 0.000 0.292 152 Y C 2.403 178.291 175.900 -0.022 0.000 1.130 152 Y CA 0.792 58.916 58.100 0.040 0.000 1.179 152 Y CB -0.577 37.942 38.460 0.098 0.000 0.998 152 Y HN 0.104 nan 8.280 nan 0.000 0.532 153 I N -0.094 120.558 120.570 0.138 0.000 2.099 153 I HA -0.326 3.844 4.170 0.000 0.000 0.239 153 I C 2.623 178.753 176.117 0.022 0.000 1.066 153 I CA 2.026 63.374 61.300 0.079 0.000 1.324 153 I CB -1.717 36.329 38.000 0.076 0.000 1.037 153 I HN 0.297 nan 8.210 nan 0.000 0.401 154 S N 0.933 116.633 115.700 0.000 0.000 2.365 154 S HA -0.273 4.197 4.470 0.000 0.000 0.225 154 S C 1.863 176.404 174.600 -0.098 0.000 1.039 154 S CA 1.237 59.414 58.200 -0.038 0.000 1.033 154 S CB -0.620 62.581 63.200 0.002 0.000 0.887 154 S HN 0.451 nan 8.310 nan 0.000 0.447 155 Q N 1.167 120.857 119.800 -0.184 0.000 2.135 155 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 155 Q C 2.245 178.207 176.000 -0.063 0.000 0.981 155 Q CA 1.649 57.347 55.803 -0.175 0.000 0.856 155 Q CB -0.355 28.236 28.738 -0.245 0.000 0.902 155 Q HN 0.733 nan 8.270 nan 0.000 0.425 156 K N 0.358 120.745 120.400 -0.022 0.000 2.044 156 K HA 0.018 4.338 4.320 0.000 0.000 0.204 156 K C 2.030 178.625 176.600 -0.008 0.000 1.049 156 K CA 0.484 56.772 56.287 0.001 0.000 0.945 156 K CB 0.082 32.598 32.500 0.025 0.000 0.724 156 K HN 0.082 nan 8.250 nan 0.000 0.440 157 L N -0.241 120.976 121.223 -0.010 0.000 2.554 157 L HA 0.113 4.453 4.340 0.000 0.000 0.226 157 L C 0.886 177.743 176.870 -0.022 0.000 1.137 157 L CA 0.502 55.336 54.840 -0.011 0.000 0.863 157 L CB -0.021 42.037 42.059 -0.002 0.000 0.985 157 L HN 0.555 nan 8.230 nan 0.000 0.451 158 G N 1.101 109.879 108.800 -0.036 0.000 2.198 158 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 158 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 158 G C 0.080 174.948 174.900 -0.054 0.000 1.042 158 G CA 0.330 45.404 45.100 -0.044 0.000 0.791 158 G HN 0.305 nan 8.290 nan 0.000 0.502 159 V N -3.097 116.780 119.914 -0.061 0.000 3.001 159 V HA 0.919 5.039 4.120 0.000 0.000 0.314 159 V C 0.764 176.787 176.094 -0.118 0.000 1.099 159 V CA -0.259 61.998 62.300 -0.072 0.000 0.989 159 V CB 1.546 33.344 31.823 -0.042 0.000 1.040 159 V HN 1.310 nan 8.190 nan 0.000 0.434 160 S N 1.170 116.770 115.700 -0.166 0.000 2.563 160 S HA 0.190 4.660 4.470 0.000 0.000 0.284 160 S C 0.724 175.191 174.600 -0.221 0.000 1.331 160 S CA 0.340 58.347 58.200 -0.321 0.000 1.047 160 S CB 0.026 63.042 63.200 -0.306 0.000 0.859 160 S HN 0.988 nan 8.310 nan 0.000 0.514 161 F N 2.378 122.320 119.950 -0.013 0.000 2.558 161 F HA 0.313 4.840 4.527 -0.000 0.000 0.298 161 F C 1.766 177.576 175.800 0.016 0.000 1.119 161 F CA 0.147 58.147 58.000 -0.000 0.000 1.451 161 F CB -0.706 38.307 39.000 0.021 0.000 1.091 161 F HN 0.519 nan 8.300 nan 0.000 0.563 162 K N 0.444 120.916 120.400 0.120 0.000 2.360 162 K HA -0.011 4.309 4.320 0.000 0.000 0.201 162 K C 1.187 177.835 176.600 0.080 0.000 1.046 162 K CA 1.137 57.506 56.287 0.137 0.000 0.945 162 K CB -0.235 32.288 32.500 0.039 0.000 0.750 162 K HN 0.228 nan 8.250 nan 0.000 0.464 163 S N 0.416 116.143 115.700 0.046 0.000 2.572 163 S HA 0.104 4.574 4.470 0.000 0.000 0.228 163 S C -0.031 174.598 174.600 0.049 0.000 0.963 163 S CA -0.334 57.886 58.200 0.033 0.000 0.939 163 S CB 0.614 63.816 63.200 0.003 0.000 0.804 163 S HN -0.099 nan 8.310 nan 0.000 0.480 164 V N 2.786 122.747 119.914 0.079 0.000 2.435 164 V HA 0.358 4.478 4.120 0.000 0.000 0.290 164 V C -0.042 176.095 176.094 0.071 0.000 1.030 164 V CA -0.942 61.403 62.300 0.075 0.000 0.881 164 V CB 1.542 33.422 31.823 0.095 0.000 0.983 164 V HN 0.338 nan 8.190 nan 0.000 0.445 165 N N 2.981 121.713 118.700 0.053 0.000 2.621 165 N HA 0.588 5.328 4.740 0.000 0.000 0.237 165 N C -0.455 175.077 175.510 0.037 0.000 0.997 165 N CA -0.356 52.720 53.050 0.044 0.000 0.918 165 N CB 0.885 39.391 38.487 0.032 0.000 1.122 165 N HN 0.871 nan 8.380 nan 0.000 0.510 166 A N 4.725 127.566 122.820 0.035 0.000 2.260 166 A HA 0.476 4.796 4.320 0.000 0.000 0.314 166 A C -0.367 177.217 177.584 -0.000 0.000 1.257 166 A CA -0.634 51.417 52.037 0.023 0.000 0.871 166 A CB 0.386 19.403 19.000 0.030 0.000 1.166 166 A HN 0.569 nan 8.150 nan 0.000 0.522 167 I N 3.557 124.119 120.570 -0.012 0.000 2.392 167 I HA 0.551 4.721 4.170 0.000 0.000 0.295 167 I C 0.174 176.238 176.117 -0.088 0.000 0.985 167 I CA -0.575 60.701 61.300 -0.039 0.000 1.221 167 I CB 0.896 38.881 38.000 -0.025 0.000 1.366 167 I HN 0.517 nan 8.210 nan 0.000 0.467 168 V N 4.864 124.696 119.914 -0.137 0.000 3.049 168 V HA 0.811 4.931 4.120 0.000 0.000 0.309 168 V C -0.873 175.035 176.094 -0.309 0.000 1.148 168 V CA -0.649 61.508 62.300 -0.237 0.000 0.990 168 V CB 2.632 34.353 31.823 -0.170 0.000 1.039 168 V HN 0.658 nan 8.190 nan 0.000 0.430 169 L N 1.458 122.353 121.223 -0.546 0.000 2.654 169 L HA 0.942 5.282 4.340 0.000 0.000 0.257 169 L C 0.891 177.532 176.870 -0.382 0.000 1.093 169 L CA 0.024 54.599 54.840 -0.441 0.000 0.903 169 L CB 1.942 43.758 42.059 -0.406 0.000 1.520 169 L HN 1.343 nan 8.230 nan 0.000 0.402 170 G N 0.606 109.441 108.800 0.059 0.000 3.185 170 G HA2 -0.131 3.829 3.960 0.000 0.000 0.242 170 G HA3 -0.131 3.829 3.960 0.000 0.000 0.242 170 G C -0.704 174.146 174.900 -0.084 0.000 1.754 170 G CA 0.234 45.395 45.100 0.101 0.000 1.225 170 G HN 0.864 nan 8.290 nan 0.000 0.539 171 M N -1.861 117.716 119.600 -0.038 0.000 3.008 171 M HA 0.695 5.175 4.480 0.000 0.000 0.271 171 M C -0.652 175.664 176.300 0.027 0.000 1.265 171 M CA -0.859 54.424 55.300 -0.028 0.000 0.817 171 M CB 1.653 34.216 32.600 -0.062 0.000 1.638 171 M HN 0.471 nan 8.290 nan 0.000 0.479 172 H N 0.393 119.429 119.070 -0.056 0.000 2.788 172 H HA 0.653 5.209 4.556 0.000 0.000 0.254 172 H C -0.599 174.710 175.328 -0.032 0.000 1.541 172 H CA 0.916 56.935 56.048 -0.049 0.000 1.295 172 H CB -0.145 29.592 29.762 -0.043 0.000 1.592 172 H HN 0.926 nan 8.280 nan 0.000 0.545 173 G N 1.952 110.654 108.800 -0.163 0.000 2.393 173 G HA2 -0.097 3.863 3.960 0.000 0.000 0.264 173 G HA3 -0.097 3.863 3.960 0.000 0.000 0.264 173 G C 0.216 175.056 174.900 -0.100 0.000 1.221 173 G CA -0.555 44.463 45.100 -0.137 0.000 0.912 173 G HN 0.403 nan 8.290 nan 0.000 0.483 174 Q N -0.464 119.295 119.800 -0.069 0.000 2.096 174 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 174 Q C 1.505 177.486 176.000 -0.032 0.000 0.993 174 Q CA 1.795 57.568 55.803 -0.051 0.000 0.862 174 Q CB -0.114 28.598 28.738 -0.043 0.000 0.915 174 Q HN 0.227 nan 8.270 nan 0.000 0.416 175 K N -0.175 120.209 120.400 -0.027 0.000 2.504 175 K HA 0.123 4.443 4.320 0.000 0.000 0.199 175 K C 0.091 176.734 176.600 0.072 0.000 1.028 175 K CA -0.000 56.286 56.287 -0.000 0.000 1.164 175 K CB 0.079 32.557 32.500 -0.036 0.000 0.877 175 K HN 0.151 nan 8.250 nan 0.000 0.508 176 M N 1.801 121.426 119.600 0.042 0.000 2.217 176 M HA 0.133 4.613 4.480 0.000 0.000 0.352 176 M C -0.893 175.494 176.300 0.145 0.000 1.376 176 M CA -0.304 55.030 55.300 0.058 0.000 1.107 176 M CB -0.208 32.365 32.600 -0.045 0.000 1.723 176 M HN 0.161 nan 8.290 nan 0.000 0.461 177 F N 6.690 126.629 119.950 -0.018 0.000 2.518 177 F HA 0.820 5.347 4.527 -0.000 0.000 0.323 177 F C -2.828 172.984 175.800 0.020 0.000 1.129 177 F CA -2.158 55.843 58.000 0.002 0.000 0.920 177 F CB 1.116 40.125 39.000 0.015 0.000 1.160 177 F HN 0.371 nan 8.300 nan 0.000 0.440 178 P HA 0.209 nan 4.420 nan 0.000 0.281 178 P C -0.876 176.415 177.300 -0.015 0.000 1.249 178 P CA -0.458 62.582 63.100 -0.101 0.000 0.810 178 P CB 2.482 34.175 31.700 -0.011 0.000 1.008 179 V N 4.559 124.446 119.914 -0.045 0.000 2.239 179 V HA 0.131 4.251 4.120 0.000 0.000 0.267 179 V C -1.460 174.662 176.094 0.046 0.000 1.056 179 V CA -1.444 60.884 62.300 0.047 0.000 0.830 179 V CB 0.522 32.361 31.823 0.026 0.000 1.090 179 V HN 0.460 nan 8.190 nan 0.000 0.459 180 P HA -0.186 nan 4.420 nan 0.000 0.215 180 P C 1.780 179.111 177.300 0.051 0.000 1.157 180 P CA 1.139 64.271 63.100 0.053 0.000 0.874 180 P CB 0.140 31.875 31.700 0.058 0.000 0.790 181 R N -0.147 120.388 120.500 0.058 0.000 2.244 181 R HA -0.144 4.196 4.340 0.000 0.000 0.252 181 R C 1.370 177.694 176.300 0.041 0.000 1.177 181 R CA 1.216 57.347 56.100 0.051 0.000 1.004 181 R CB -0.636 29.697 30.300 0.056 0.000 0.873 181 R HN 0.235 nan 8.270 nan 0.000 0.469 182 L N -0.284 120.962 121.223 0.038 0.000 2.693 182 L HA 0.236 4.576 4.340 0.000 0.000 0.235 182 L C -0.072 176.813 176.870 0.024 0.000 1.127 182 L CA -0.322 54.535 54.840 0.028 0.000 0.914 182 L CB 0.968 43.042 42.059 0.025 0.000 1.193 182 L HN -0.038 nan 8.230 nan 0.000 0.502 183 S N 0.034 115.752 115.700 0.030 0.000 2.565 183 S HA 0.685 5.155 4.470 0.000 0.000 0.290 183 S C 0.053 174.675 174.600 0.037 0.000 1.150 183 S CA -0.551 57.668 58.200 0.031 0.000 1.058 183 S CB 1.968 65.188 63.200 0.033 0.000 1.032 183 S HN 0.322 nan 8.310 nan 0.000 0.510 184 S N 0.381 116.103 115.700 0.036 0.000 2.671 184 S HA 0.780 5.250 4.470 0.000 0.000 0.277 184 S C -1.474 173.150 174.600 0.040 0.000 1.165 184 S CA -0.824 57.400 58.200 0.039 0.000 0.822 184 S CB 1.139 64.357 63.200 0.030 0.000 1.150 184 S HN 0.416 nan 8.310 nan 0.000 0.479 185 V N 1.088 121.026 119.914 0.040 0.000 2.447 185 V HA 0.691 4.811 4.120 0.000 0.000 0.292 185 V C 0.953 177.065 176.094 0.029 0.000 1.021 185 V CA 0.082 62.404 62.300 0.036 0.000 0.850 185 V CB 0.416 32.261 31.823 0.037 0.000 1.005 185 V HN 1.884 nan 8.190 nan 0.000 0.426 186 G N 3.454 112.268 108.800 0.023 0.000 2.321 186 G HA2 0.044 4.004 3.960 0.000 0.000 0.287 186 G HA3 0.044 4.004 3.960 0.000 0.000 0.287 186 G C 1.250 176.159 174.900 0.014 0.000 1.018 186 G CA 1.201 46.311 45.100 0.016 0.000 0.855 186 G HN 2.260 nan 8.290 nan 0.000 0.507 187 G N -2.946 105.863 108.800 0.016 0.000 2.345 187 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 187 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 187 G C 0.612 175.517 174.900 0.009 0.000 1.058 187 G CA 0.275 45.381 45.100 0.009 0.000 0.632 187 G HN 1.638 nan 8.290 nan 0.000 0.508 188 V N 3.631 123.557 119.914 0.020 0.000 2.585 188 V HA 0.373 4.493 4.120 0.000 0.000 0.296 188 V C -1.472 174.650 176.094 0.047 0.000 1.035 188 V CA -0.729 61.590 62.300 0.031 0.000 1.084 188 V CB 1.025 32.894 31.823 0.075 0.000 0.953 188 V HN 0.219 nan 8.190 nan 0.000 0.483 189 P HA 0.060 nan 4.420 nan 0.000 0.268 189 P C 1.013 178.370 177.300 0.095 0.000 1.204 189 P CA -0.018 63.117 63.100 0.058 0.000 0.768 189 P CB 0.591 32.318 31.700 0.045 0.000 0.842 190 L N 3.516 124.781 121.223 0.070 0.000 2.013 190 L HA -0.229 4.111 4.340 0.000 0.000 0.212 190 L C 1.626 178.538 176.870 0.070 0.000 1.073 190 L CA 2.047 56.926 54.840 0.066 0.000 0.753 190 L CB -0.395 41.697 42.059 0.053 0.000 0.890 190 L HN 0.518 nan 8.230 nan 0.000 0.432 191 E N -1.517 118.728 120.200 0.075 0.000 2.463 191 E HA -0.279 4.071 4.350 0.000 0.000 0.201 191 E C 1.352 178.004 176.600 0.087 0.000 1.045 191 E CA 0.748 57.189 56.400 0.069 0.000 0.872 191 E CB -0.099 29.641 29.700 0.067 0.000 0.797 191 E HN 0.569 nan 8.360 nan 0.000 0.538 192 H N -0.601 118.478 119.070 0.015 0.000 2.551 192 H HA 0.187 4.743 4.556 -0.000 0.000 0.271 192 H C 1.379 176.713 175.328 0.011 0.000 0.984 192 H CA 0.316 56.371 56.048 0.012 0.000 1.164 192 H CB 0.362 30.131 29.762 0.010 0.000 1.437 192 H HN 0.033 nan 8.280 nan 0.000 0.550 193 L N -0.924 120.283 121.223 -0.026 0.000 2.577 193 L HA 0.325 4.665 4.340 0.000 0.000 0.225 193 L C 0.066 176.906 176.870 -0.051 0.000 1.053 193 L CA 0.143 54.952 54.840 -0.052 0.000 0.866 193 L CB 0.447 42.516 42.059 0.017 0.000 1.132 193 L HN 0.115 nan 8.230 nan 0.000 0.486 194 M N -0.109 119.477 119.600 -0.024 0.000 2.465 194 M HA 0.338 4.818 4.480 0.000 0.000 0.316 194 M C 0.046 176.336 176.300 -0.016 0.000 1.121 194 M CA -0.591 54.699 55.300 -0.016 0.000 0.934 194 M CB 2.306 34.909 32.600 0.005 0.000 1.692 194 M HN -0.009 nan 8.290 nan 0.000 0.444 195 S N 0.800 116.489 115.700 -0.018 0.000 2.589 195 S HA 0.141 4.611 4.470 0.000 0.000 0.265 195 S C 0.894 175.493 174.600 -0.001 0.000 1.342 195 S CA -0.495 57.697 58.200 -0.013 0.000 1.005 195 S CB 1.072 64.263 63.200 -0.014 0.000 0.909 195 S HN 0.793 nan 8.310 nan 0.000 0.555 196 K N 0.756 121.158 120.400 0.004 0.000 2.173 196 K HA -0.188 4.132 4.320 0.000 0.000 0.207 196 K C 2.004 178.608 176.600 0.006 0.000 1.046 196 K CA 1.827 58.120 56.287 0.009 0.000 0.929 196 K CB -0.446 32.060 32.500 0.010 0.000 0.720 196 K HN 0.694 nan 8.250 nan 0.000 0.453 197 E N 1.153 121.354 120.200 0.001 0.000 2.031 197 E HA -0.198 4.152 4.350 0.000 0.000 0.193 197 E C 1.695 178.295 176.600 -0.001 0.000 0.994 197 E CA 1.675 58.074 56.400 -0.001 0.000 0.800 197 E CB -0.108 29.590 29.700 -0.004 0.000 0.752 197 E HN 0.511 nan 8.360 nan 0.000 0.447 198 E N 0.128 120.328 120.200 0.000 0.000 2.160 198 E HA -0.172 4.178 4.350 0.000 0.000 0.195 198 E C 2.131 178.737 176.600 0.010 0.000 0.991 198 E CA 0.809 57.211 56.400 0.003 0.000 0.810 198 E CB -0.043 29.659 29.700 0.003 0.000 0.742 198 E HN 0.274 nan 8.360 nan 0.000 0.466 199 I N 1.268 121.846 120.570 0.013 0.000 2.286 199 I HA -0.150 4.020 4.170 0.000 0.000 0.245 199 I C 2.107 178.235 176.117 0.017 0.000 1.104 199 I CA 1.092 62.406 61.300 0.022 0.000 1.397 199 I CB -0.821 37.196 38.000 0.028 0.000 1.072 199 I HN 0.031 nan 8.210 nan 0.000 0.417 200 E N 0.515 120.721 120.200 0.010 0.000 2.347 200 E HA -0.178 4.172 4.350 0.000 0.000 0.196 200 E C 1.945 178.537 176.600 -0.014 0.000 1.008 200 E CA 0.459 56.861 56.400 0.003 0.000 0.852 200 E CB 0.048 29.750 29.700 0.002 0.000 0.783 200 E HN 0.557 nan 8.360 nan 0.000 0.505 201 E N 0.277 120.467 120.200 -0.017 0.000 2.060 201 E HA -0.110 4.240 4.350 0.000 0.000 0.189 201 E C 2.112 178.674 176.600 -0.063 0.000 0.974 201 E CA 1.071 57.448 56.400 -0.037 0.000 0.808 201 E CB 0.263 29.948 29.700 -0.025 0.000 0.768 201 E HN 0.136 nan 8.360 nan 0.000 0.453 202 V N -0.886 119.012 119.914 -0.027 0.000 2.515 202 V HA -0.133 3.986 4.120 0.000 0.000 0.250 202 V C 2.154 178.227 176.094 -0.034 0.000 1.058 202 V CA 1.316 63.608 62.300 -0.014 0.000 1.064 202 V CB -0.407 31.457 31.823 0.069 0.000 0.675 202 V HN 0.103 nan 8.190 nan 0.000 0.461 203 V N 0.596 120.501 119.914 -0.016 0.000 2.548 203 V HA -0.153 3.967 4.120 0.000 0.000 0.249 203 V C 2.820 178.885 176.094 -0.048 0.000 1.055 203 V CA 2.176 64.472 62.300 -0.008 0.000 1.065 203 V CB -0.597 31.236 31.823 0.017 0.000 0.681 203 V HN 0.613 nan 8.190 nan 0.000 0.462 204 S N -0.674 114.977 115.700 -0.082 0.000 2.357 204 S HA -0.141 4.329 4.470 0.000 0.000 0.221 204 S C 2.018 176.514 174.600 -0.173 0.000 1.031 204 S CA 1.043 59.183 58.200 -0.100 0.000 0.982 204 S CB -0.194 62.953 63.200 -0.088 0.000 0.853 204 S HN 0.592 nan 8.310 nan 0.000 0.458 205 E N 0.772 120.800 120.200 -0.286 0.000 2.110 205 E HA -0.097 4.253 4.350 0.000 0.000 0.193 205 E C 2.152 178.442 176.600 -0.516 0.000 0.988 205 E CA 1.235 57.297 56.400 -0.564 0.000 0.804 205 E CB -0.512 28.554 29.700 -1.058 0.000 0.745 205 E HN 0.442 nan 8.360 nan 0.000 0.458 206 T N 1.100 115.492 114.554 -0.270 0.000 2.737 206 T HA -0.079 4.271 4.350 0.000 0.000 0.265 206 T C 2.198 176.895 174.700 -0.005 0.000 1.038 206 T CA 1.043 63.166 62.100 0.038 0.000 1.144 206 T CB -0.180 68.752 68.868 0.107 0.000 0.866 206 T HN -0.034 nan 8.240 nan 0.000 0.434 207 V N 2.063 121.947 119.914 -0.051 0.000 2.358 207 V HA -0.099 4.021 4.120 0.000 0.000 0.246 207 V C 1.719 177.768 176.094 -0.074 0.000 1.047 207 V CA 1.579 63.843 62.300 -0.061 0.000 1.035 207 V CB -0.586 31.208 31.823 -0.048 0.000 0.658 207 V HN 0.433 nan 8.190 nan 0.000 0.452 208 N N -0.331 118.322 118.700 -0.079 0.000 2.270 208 N HA 0.269 5.009 4.740 0.000 0.000 0.198 208 N C 1.491 176.968 175.510 -0.054 0.000 1.117 208 N CA 0.630 53.637 53.050 -0.071 0.000 0.845 208 N CB 0.202 38.645 38.487 -0.073 0.000 0.980 208 N HN 0.407 nan 8.380 nan 0.000 0.486 209 A N 0.502 123.305 122.820 -0.028 0.000 1.865 209 A HA -0.080 4.240 4.320 0.000 0.000 0.217 209 A C 2.352 179.938 177.584 0.004 0.000 1.191 209 A CA 1.934 53.996 52.037 0.042 0.000 0.623 209 A CB -1.295 17.808 19.000 0.172 0.000 0.826 209 A HN 0.346 nan 8.150 nan 0.000 0.444 210 G N -0.636 108.151 108.800 -0.022 0.000 2.469 210 G HA2 -0.056 3.904 3.960 0.000 0.000 0.219 210 G HA3 -0.056 3.904 3.960 0.000 0.000 0.219 210 G C 1.720 176.594 174.900 -0.044 0.000 1.150 210 G CA 1.670 46.748 45.100 -0.037 0.000 0.763 210 G HN 0.884 nan 8.290 nan 0.000 0.561 211 A N 0.483 123.278 122.820 -0.042 0.000 1.930 211 A HA 0.068 4.388 4.320 0.000 0.000 0.217 211 A C 2.193 179.756 177.584 -0.035 0.000 1.175 211 A CA 2.017 54.032 52.037 -0.037 0.000 0.627 211 A CB -0.381 18.597 19.000 -0.037 0.000 0.815 211 A HN 0.414 nan 8.150 nan 0.000 0.443 212 K N 0.474 120.855 120.400 -0.031 0.000 2.103 212 K HA -0.158 4.162 4.320 0.000 0.000 0.207 212 K C 1.876 178.458 176.600 -0.030 0.000 1.048 212 K CA 1.831 58.105 56.287 -0.022 0.000 0.930 212 K CB -0.473 32.022 32.500 -0.008 0.000 0.716 212 K HN 0.697 nan 8.250 nan 0.000 0.444 213 I N -1.989 118.551 120.570 -0.050 0.000 2.353 213 I HA -0.146 4.024 4.170 0.000 0.000 0.248 213 I C 1.692 177.740 176.117 -0.115 0.000 1.119 213 I CA 1.304 62.550 61.300 -0.090 0.000 1.417 213 I CB -0.860 37.062 38.000 -0.130 0.000 1.078 213 I HN -0.038 nan 8.210 nan 0.000 0.421 214 T N 1.054 115.550 114.554 -0.097 0.000 2.652 214 T HA -0.244 4.106 4.350 0.000 0.000 0.267 214 T C 1.791 176.468 174.700 -0.038 0.000 1.039 214 T CA 2.085 64.138 62.100 -0.078 0.000 1.153 214 T CB -0.436 68.407 68.868 -0.042 0.000 0.863 214 T HN 0.544 nan 8.240 nan 0.000 0.428 215 E N 0.676 120.860 120.200 -0.027 0.000 2.086 215 E HA -0.186 4.164 4.350 0.000 0.000 0.200 215 E C 2.136 178.732 176.600 -0.007 0.000 1.012 215 E CA 1.243 57.636 56.400 -0.012 0.000 0.812 215 E CB -0.231 29.461 29.700 -0.012 0.000 0.743 215 E HN 0.451 nan 8.360 nan 0.000 0.453 216 L N 0.061 121.274 121.223 -0.016 0.000 1.982 216 L HA -0.150 4.190 4.340 0.000 0.000 0.206 216 L C 2.949 179.820 176.870 0.001 0.000 1.078 216 L CA 1.820 56.656 54.840 -0.006 0.000 0.749 216 L CB -0.552 41.502 42.059 -0.009 0.000 0.894 216 L HN 0.197 nan 8.230 nan 0.000 0.436 217 R N 0.020 120.504 120.500 -0.027 0.000 2.240 217 R HA 0.103 4.443 4.340 0.000 0.000 0.203 217 R C 1.347 177.705 176.300 0.096 0.000 1.011 217 R CA 0.923 57.028 56.100 0.010 0.000 1.007 217 R CB -0.012 30.243 30.300 -0.076 0.000 0.911 217 R HN 0.425 nan 8.270 nan 0.000 0.468 218 G N 0.299 109.138 108.800 0.064 0.000 2.218 218 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 218 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 218 G C -0.271 174.759 174.900 0.218 0.000 0.994 218 G CA 0.130 45.312 45.100 0.136 0.000 0.637 218 G HN 0.543 nan 8.290 nan 0.000 0.505 219 Y N 0.516 120.800 120.300 -0.027 0.000 2.401 219 Y HA 0.723 5.273 4.550 0.000 0.000 0.330 219 Y C 0.186 176.056 175.900 -0.049 0.000 1.071 219 Y CA -1.305 56.773 58.100 -0.036 0.000 1.049 219 Y CB 0.490 38.924 38.460 -0.043 0.000 1.239 219 Y HN 0.982 nan 8.280 nan 0.000 0.437 220 S N 1.835 117.490 115.700 -0.074 0.000 2.516 220 S HA -0.087 4.383 4.470 0.000 0.000 0.285 220 S C 0.534 175.017 174.600 -0.196 0.000 1.312 220 S CA 0.244 58.382 58.200 -0.104 0.000 1.026 220 S CB 0.143 63.335 63.200 -0.013 0.000 0.801 220 S HN 1.237 nan 8.310 nan 0.000 0.504 221 S N 1.528 117.133 115.700 -0.158 0.000 2.558 221 S HA 0.091 4.561 4.470 0.000 0.000 0.291 221 S C 1.163 175.673 174.600 -0.150 0.000 1.306 221 S CA 0.286 58.382 58.200 -0.174 0.000 1.056 221 S CB -0.373 62.786 63.200 -0.069 0.000 0.836 221 S HN 0.995 nan 8.310 nan 0.000 0.504 222 N N 3.087 121.629 118.700 -0.262 0.000 2.160 222 N HA -0.038 4.702 4.740 0.000 0.000 0.242 222 N C 1.081 176.510 175.510 -0.136 0.000 1.204 222 N CA 0.175 53.108 53.050 -0.195 0.000 0.813 222 N CB -0.479 37.903 38.487 -0.176 0.000 1.384 222 N HN 0.682 nan 8.380 nan 0.000 0.476 223 Y N 1.739 122.029 120.300 -0.016 0.000 2.220 223 Y HA 0.151 4.701 4.550 -0.000 0.000 0.291 223 Y C 2.797 178.674 175.900 -0.038 0.000 1.129 223 Y CA 0.950 59.033 58.100 -0.028 0.000 1.161 223 Y CB -0.401 38.038 38.460 -0.035 0.000 0.997 223 Y HN 0.177 nan 8.280 nan 0.000 0.522 224 G N 1.234 110.089 108.800 0.091 0.000 2.545 224 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 224 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 224 G C -0.793 174.166 174.900 0.099 0.000 1.218 224 G CA 1.125 46.273 45.100 0.081 0.000 0.787 224 G HN 0.268 nan 8.290 nan 0.000 0.571 225 P HA -0.032 nan 4.420 nan 0.000 0.218 225 P C 2.137 179.160 177.300 -0.462 0.000 1.148 225 P CA 1.889 64.857 63.100 -0.221 0.000 0.822 225 P CB -0.131 31.493 31.700 -0.127 0.000 0.784 226 A N 0.335 123.049 122.820 -0.177 0.000 1.858 226 A HA -0.132 4.188 4.320 0.000 0.000 0.216 226 A C 2.340 179.861 177.584 -0.105 0.000 1.190 226 A CA 2.246 54.210 52.037 -0.122 0.000 0.617 226 A CB -1.674 17.333 19.000 0.011 0.000 0.827 226 A HN 0.196 nan 8.150 nan 0.000 0.443 227 A N -0.841 121.960 122.820 -0.030 0.000 2.070 227 A HA 0.179 4.499 4.320 0.000 0.000 0.220 227 A C 2.220 179.805 177.584 0.003 0.000 1.159 227 A CA 1.744 53.782 52.037 0.003 0.000 0.656 227 A CB -1.026 17.988 19.000 0.024 0.000 0.800 227 A HN 0.728 nan 8.150 nan 0.000 0.453 228 G N -0.639 108.152 108.800 -0.015 0.000 2.494 228 G HA2 0.020 3.980 3.960 0.000 0.000 0.216 228 G HA3 0.020 3.980 3.960 0.000 0.000 0.216 228 G C 1.440 176.327 174.900 -0.022 0.000 1.140 228 G CA 0.614 45.825 45.100 0.185 0.000 0.801 228 G HN 0.420 nan 8.290 nan 0.000 0.536 229 L N 0.430 121.456 121.223 -0.329 0.000 2.156 229 L HA -0.027 4.313 4.340 0.000 0.000 0.208 229 L C 2.882 179.718 176.870 -0.058 0.000 1.095 229 L CA 0.193 54.903 54.840 -0.217 0.000 0.770 229 L CB -0.242 41.657 42.059 -0.268 0.000 0.914 229 L HN 0.069 nan 8.230 nan 0.000 0.439 230 V N 0.171 120.073 119.914 -0.019 0.000 2.295 230 V HA -0.297 3.823 4.120 0.000 0.000 0.246 230 V C 2.415 178.532 176.094 0.038 0.000 1.049 230 V CA 1.601 63.937 62.300 0.059 0.000 1.024 230 V CB -0.346 31.545 31.823 0.114 0.000 0.648 230 V HN 0.335 nan 8.190 nan 0.000 0.447 231 L N -0.311 120.934 121.223 0.036 0.000 2.012 231 L HA -0.212 4.128 4.340 0.000 0.000 0.210 231 L C 2.671 179.574 176.870 0.055 0.000 1.073 231 L CA 2.179 57.041 54.840 0.037 0.000 0.748 231 L CB -1.120 40.904 42.059 -0.058 0.000 0.891 231 L HN 0.370 nan 8.230 nan 0.000 0.431 232 T N -0.453 114.145 114.554 0.073 0.000 2.720 232 T HA -0.174 4.176 4.350 0.000 0.000 0.268 232 T C 1.987 176.711 174.700 0.039 0.000 1.037 232 T CA 1.433 63.623 62.100 0.149 0.000 1.144 232 T CB -0.266 68.728 68.868 0.210 0.000 0.864 232 T HN 0.065 nan 8.240 nan 0.000 0.444 233 V N 1.336 121.222 119.914 -0.046 0.000 2.261 233 V HA -0.177 3.943 4.120 0.000 0.000 0.246 233 V C 2.548 178.477 176.094 -0.274 0.000 1.047 233 V CA 1.987 64.201 62.300 -0.144 0.000 1.015 233 V CB -0.601 31.123 31.823 -0.165 0.000 0.642 233 V HN 0.558 nan 8.190 nan 0.000 0.446 234 E N 0.232 120.188 120.200 -0.406 0.000 2.160 234 E HA -0.258 4.092 4.350 0.000 0.000 0.195 234 E C 2.137 178.660 176.600 -0.129 0.000 0.991 234 E CA 1.463 57.597 56.400 -0.444 0.000 0.810 234 E CB -0.184 29.360 29.700 -0.261 0.000 0.742 234 E HN 0.580 nan 8.360 nan 0.000 0.466 235 A N 0.319 123.138 122.820 -0.000 0.000 1.968 235 A HA -0.109 4.211 4.320 0.000 0.000 0.217 235 A C 1.932 179.537 177.584 0.036 0.000 1.169 235 A CA 0.957 53.045 52.037 0.084 0.000 0.638 235 A CB -0.231 18.915 19.000 0.244 0.000 0.812 235 A HN 0.241 nan 8.150 nan 0.000 0.446 236 I N 0.044 120.614 120.570 0.000 0.000 2.277 236 I HA -0.115 4.055 4.170 0.000 0.000 0.243 236 I C 2.221 178.322 176.117 -0.027 0.000 1.094 236 I CA 1.154 62.447 61.300 -0.012 0.000 1.393 236 I CB -0.536 37.450 38.000 -0.024 0.000 1.078 236 I HN 0.152 nan 8.210 nan 0.000 0.417 237 K N 0.485 120.847 120.400 -0.064 0.000 2.152 237 K HA -0.111 4.209 4.320 0.000 0.000 0.206 237 K C 2.021 178.609 176.600 -0.019 0.000 1.048 237 K CA 1.203 57.459 56.287 -0.052 0.000 0.933 237 K CB -0.204 32.235 32.500 -0.101 0.000 0.721 237 K HN 0.346 nan 8.250 nan 0.000 0.447 238 R N 0.605 121.096 120.500 -0.016 0.000 2.310 238 R HA -0.040 4.300 4.340 0.000 0.000 0.202 238 R C -0.050 176.256 176.300 0.010 0.000 0.933 238 R CA 0.164 56.269 56.100 0.009 0.000 1.054 238 R CB -0.034 30.278 30.300 0.020 0.000 0.985 238 R HN 0.152 nan 8.270 nan 0.000 0.489 239 D N 0.546 120.949 120.400 0.006 0.000 2.737 239 D HA -0.179 4.461 4.640 0.000 0.000 0.233 239 D C 1.054 177.360 176.300 0.010 0.000 1.155 239 D CA 0.891 54.896 54.000 0.008 0.000 0.667 239 D CB -0.655 40.149 40.800 0.006 0.000 1.060 239 D HN 0.327 nan 8.370 nan 0.000 0.427 240 S N 0.171 115.880 115.700 0.014 0.000 2.400 240 S HA -0.253 4.217 4.470 0.000 0.000 0.232 240 S C 1.102 175.701 174.600 -0.001 0.000 1.025 240 S CA 1.224 59.430 58.200 0.010 0.000 0.993 240 S CB 0.001 63.212 63.200 0.018 0.000 0.808 240 S HN 0.382 nan 8.310 nan 0.000 0.478 241 K N 0.365 120.764 120.400 -0.002 0.000 3.167 241 K HA -0.123 4.197 4.320 0.000 0.000 0.272 241 K C -0.461 176.116 176.600 -0.038 0.000 1.137 241 K CA 0.677 56.958 56.287 -0.010 0.000 0.800 241 K CB -2.365 30.130 32.500 -0.008 0.000 1.253 241 K HN 0.644 nan 8.250 nan 0.000 0.497 242 R N 0.015 120.478 120.500 -0.061 0.000 2.679 242 R HA 0.373 4.713 4.340 0.000 0.000 0.269 242 R C 0.472 176.654 176.300 -0.196 0.000 1.076 242 R CA -0.591 55.401 56.100 -0.181 0.000 1.160 242 R CB 0.381 30.491 30.300 -0.317 0.000 1.054 242 R HN -0.033 nan 8.270 nan 0.000 0.507 243 I N 2.679 123.065 120.570 -0.306 0.000 2.354 243 I HA 0.233 4.403 4.170 0.000 0.000 0.286 243 I C -1.001 174.954 176.117 -0.269 0.000 1.007 243 I CA -0.250 60.943 61.300 -0.178 0.000 1.167 243 I CB 0.654 38.594 38.000 -0.100 0.000 1.320 243 I HN 0.359 nan 8.210 nan 0.000 0.458 244 Y N 7.061 127.374 120.300 0.023 0.000 2.545 244 Y HA 0.601 5.151 4.550 -0.000 0.000 0.348 244 Y C -2.417 173.369 175.900 -0.190 0.000 1.002 244 Y CA -2.730 55.290 58.100 -0.133 0.000 1.039 244 Y CB 2.193 40.498 38.460 -0.258 0.000 1.271 244 Y HN 0.351 nan 8.280 nan 0.000 0.467 245 P HA 0.283 nan 4.420 nan 0.000 0.293 245 P C -1.560 175.547 177.300 -0.322 0.000 1.313 245 P CA -0.035 62.981 63.100 -0.141 0.000 0.787 245 P CB 0.894 32.514 31.700 -0.134 0.000 0.910 246 Y N -0.162 120.127 120.300 -0.018 0.000 2.633 246 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 246 Y C 0.846 176.725 175.900 -0.036 0.000 1.045 246 Y CA -0.821 57.254 58.100 -0.043 0.000 1.098 246 Y CB 1.809 40.276 38.460 0.012 0.000 1.296 246 Y HN 0.182 nan 8.280 nan 0.000 0.494 247 S N 2.610 118.407 115.700 0.163 0.000 2.399 247 S HA 0.583 5.053 4.470 0.000 0.000 0.301 247 S C -0.785 173.873 174.600 0.096 0.000 1.093 247 S CA -0.504 57.747 58.200 0.086 0.000 1.077 247 S CB -0.637 62.598 63.200 0.058 0.000 0.980 247 S HN 0.334 nan 8.310 nan 0.000 0.494 248 L N 2.415 123.684 121.223 0.076 0.000 2.333 248 L HA 0.528 4.868 4.340 0.000 0.000 0.263 248 L C -0.654 176.240 176.870 0.039 0.000 1.014 248 L CA -1.224 53.653 54.840 0.061 0.000 0.820 248 L CB 1.152 43.252 42.059 0.069 0.000 1.352 248 L HN 0.503 nan 8.230 nan 0.000 0.421 249 Y N 2.366 122.570 120.300 -0.159 0.000 2.537 249 Y HA 0.283 4.833 4.550 0.000 0.000 0.339 249 Y C -0.286 175.542 175.900 -0.120 0.000 1.066 249 Y CA -0.136 57.819 58.100 -0.242 0.000 1.357 249 Y CB 0.380 38.403 38.460 -0.728 0.000 1.175 249 Y HN 0.307 nan 8.280 nan 0.000 0.525 250 L N 6.995 127.973 121.223 -0.408 0.000 2.349 250 L HA 0.263 4.603 4.340 0.000 0.000 0.275 250 L C -0.132 176.609 176.870 -0.215 0.000 1.115 250 L CA -0.152 54.576 54.840 -0.186 0.000 0.820 250 L CB 0.964 43.004 42.059 -0.032 0.000 1.135 250 L HN 0.634 nan 8.230 nan 0.000 0.445 251 Q N 2.368 122.166 119.800 -0.003 0.000 2.928 251 Q HA 0.304 4.644 4.340 0.000 0.000 0.353 251 Q C 0.635 176.681 176.000 0.076 0.000 0.870 251 Q CA 0.244 56.083 55.803 0.058 0.000 0.963 251 Q CB 1.377 30.189 28.738 0.124 0.000 1.419 251 Q HN 1.060 nan 8.270 nan 0.000 0.396 252 G N 0.646 109.497 108.800 0.085 0.000 2.397 252 G HA2 -0.250 3.710 3.960 0.000 0.000 0.211 252 G HA3 -0.250 3.710 3.960 0.000 0.000 0.211 252 G C 0.023 174.992 174.900 0.115 0.000 1.077 252 G CA -0.522 44.627 45.100 0.083 0.000 0.649 252 G HN 0.428 nan 8.290 nan 0.000 0.511 253 E N 0.184 120.467 120.200 0.138 0.000 2.534 253 E HA 0.357 4.707 4.350 0.000 0.000 0.264 253 E C 0.573 177.376 176.600 0.338 0.000 0.981 253 E CA 0.433 56.940 56.400 0.178 0.000 0.948 253 E CB -0.221 29.621 29.700 0.237 0.000 0.934 253 E HN 0.589 nan 8.360 nan 0.000 0.459 254 Y N 0.857 121.207 120.300 0.084 0.000 4.324 254 Y HA -0.302 4.248 4.550 -0.000 0.000 0.224 254 Y C 1.416 177.479 175.900 0.272 0.000 1.113 254 Y CA 1.316 59.475 58.100 0.099 0.000 1.887 254 Y CB -1.667 36.773 38.460 -0.032 0.000 1.602 254 Y HN 0.876 nan 8.280 nan 0.000 0.654 255 G N -2.569 106.342 108.800 0.185 0.000 2.179 255 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 255 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 255 G C -0.106 174.705 174.900 -0.149 0.000 0.977 255 G CA 0.317 45.397 45.100 -0.032 0.000 0.641 255 G HN 0.590 nan 8.290 nan 0.000 0.533 256 Y N 0.674 121.062 120.300 0.147 0.000 2.598 256 Y HA 0.702 5.252 4.550 -0.000 0.000 0.340 256 Y C 0.522 176.444 175.900 0.036 0.000 1.038 256 Y CA -0.617 57.542 58.100 0.098 0.000 1.100 256 Y CB 1.726 40.260 38.460 0.123 0.000 1.281 256 Y HN 0.348 nan 8.280 nan 0.000 0.488 257 N N -0.512 118.288 118.700 0.168 0.000 2.934 257 N HA 0.202 4.942 4.740 0.000 0.000 0.253 257 N C -1.257 174.224 175.510 -0.048 0.000 1.466 257 N CA -0.710 52.346 53.050 0.010 0.000 0.858 257 N CB 1.566 40.077 38.487 0.040 0.000 1.459 257 N HN 0.712 nan 8.380 nan 0.000 0.532 258 D N -0.752 119.541 120.400 -0.178 0.000 2.701 258 D HA -0.197 4.443 4.640 0.000 0.000 0.235 258 D C -1.112 175.217 176.300 0.049 0.000 1.155 258 D CA 1.057 55.062 54.000 0.009 0.000 0.649 258 D CB -0.854 40.065 40.800 0.199 0.000 1.050 258 D HN 0.605 nan 8.370 nan 0.000 0.425 259 I N -1.370 119.034 120.570 -0.277 0.000 3.099 259 I HA 0.515 4.685 4.170 0.000 0.000 0.308 259 I C -1.451 174.593 176.117 -0.121 0.000 1.405 259 I CA -0.814 60.476 61.300 -0.017 0.000 0.953 259 I CB 1.981 39.963 38.000 -0.029 0.000 1.324 259 I HN -0.178 nan 8.210 nan 0.000 0.495 260 V N 3.469 123.400 119.914 0.028 0.000 2.628 260 V HA 1.023 5.143 4.120 0.000 0.000 0.306 260 V C -0.299 175.758 176.094 -0.061 0.000 1.045 260 V CA -0.015 62.297 62.300 0.022 0.000 0.905 260 V CB 1.275 33.192 31.823 0.157 0.000 0.997 260 V HN 1.032 nan 8.190 nan 0.000 0.436 261 A N 2.798 125.585 122.820 -0.054 0.000 2.609 261 A HA 0.724 5.044 4.320 0.000 0.000 0.291 261 A C -0.944 176.624 177.584 -0.027 0.000 1.096 261 A CA -0.642 51.337 52.037 -0.097 0.000 0.684 261 A CB 1.557 20.455 19.000 -0.170 0.000 1.282 261 A HN 0.795 nan 8.150 nan 0.000 0.412 262 E N 0.650 120.830 120.200 -0.034 0.000 2.052 262 E HA 0.488 4.838 4.350 0.000 0.000 0.283 262 E C -0.556 176.024 176.600 -0.034 0.000 1.071 262 E CA -0.342 56.044 56.400 -0.023 0.000 0.851 262 E CB 0.493 30.169 29.700 -0.040 0.000 1.066 262 E HN 0.911 nan 8.360 nan 0.000 0.396 263 V N 1.467 121.365 119.914 -0.026 0.000 3.130 263 V HA 0.680 4.800 4.120 0.000 0.000 0.310 263 V C -2.802 173.310 176.094 0.029 0.000 1.158 263 V CA -2.904 59.360 62.300 -0.060 0.000 1.029 263 V CB 1.642 33.400 31.823 -0.108 0.000 1.057 263 V HN 0.495 nan 8.190 nan 0.000 0.436 264 P HA 0.647 nan 4.420 nan 0.000 0.271 264 P C -0.653 176.722 177.300 0.124 0.000 1.216 264 P CA 0.315 63.461 63.100 0.077 0.000 0.776 264 P CB 1.109 32.852 31.700 0.072 0.000 0.881 265 A N 2.073 124.978 122.820 0.142 0.000 2.605 265 A HA 0.512 4.832 4.320 0.000 0.000 0.294 265 A C -1.386 176.282 177.584 0.139 0.000 1.062 265 A CA -0.531 51.599 52.037 0.154 0.000 0.682 265 A CB 0.968 20.089 19.000 0.202 0.000 1.278 265 A HN 0.236 nan 8.150 nan 0.000 0.410 266 V N 2.414 122.384 119.914 0.093 0.000 2.348 266 V HA 0.368 4.488 4.120 0.000 0.000 0.270 266 V C 0.141 176.281 176.094 0.077 0.000 1.037 266 V CA -0.048 62.288 62.300 0.060 0.000 0.872 266 V CB 0.679 32.519 31.823 0.029 0.000 1.002 266 V HN 0.705 nan 8.190 nan 0.000 0.464 267 I N 4.003 124.637 120.570 0.106 0.000 2.498 267 I HA 0.823 4.993 4.170 0.000 0.000 0.301 267 I C 0.683 176.832 176.117 0.054 0.000 0.984 267 I CA 0.197 61.548 61.300 0.086 0.000 1.204 267 I CB 1.620 39.706 38.000 0.145 0.000 1.362 267 I HN 0.705 nan 8.210 nan 0.000 0.471 268 G N 4.546 113.362 108.800 0.026 0.000 3.135 268 G HA2 0.193 4.153 3.960 0.000 0.000 0.278 268 G HA3 0.193 4.153 3.960 0.000 0.000 0.278 268 G C -0.090 174.813 174.900 0.006 0.000 1.302 268 G CA -0.442 44.668 45.100 0.017 0.000 0.880 268 G HN 0.556 nan 8.290 nan 0.000 0.574 269 K N -0.239 120.162 120.400 0.001 0.000 2.439 269 K HA -0.029 4.291 4.320 0.000 0.000 0.197 269 K C 1.565 178.160 176.600 -0.009 0.000 1.041 269 K CA 1.553 57.837 56.287 -0.004 0.000 0.970 269 K CB -0.099 32.400 32.500 -0.003 0.000 0.773 269 K HN 0.405 nan 8.250 nan 0.000 0.479 270 S N -1.479 114.215 115.700 -0.010 0.000 2.650 270 S HA 0.359 4.829 4.470 0.000 0.000 0.240 270 S C 0.606 175.196 174.600 -0.017 0.000 1.007 270 S CA 0.033 58.223 58.200 -0.016 0.000 0.984 270 S CB 0.811 64.002 63.200 -0.016 0.000 0.910 270 S HN 0.465 nan 8.310 nan 0.000 0.509 271 G N 1.876 110.666 108.800 -0.017 0.000 2.416 271 G HA2 -0.061 3.899 3.960 0.000 0.000 0.203 271 G HA3 -0.061 3.899 3.960 0.000 0.000 0.203 271 G C -0.925 173.963 174.900 -0.020 0.000 1.227 271 G CA -0.570 44.514 45.100 -0.028 0.000 1.041 271 G HN 0.323 nan 8.290 nan 0.000 0.546 272 I N 2.270 122.827 120.570 -0.022 0.000 2.533 272 I HA 0.207 4.377 4.170 0.000 0.000 0.284 272 I C 1.531 177.659 176.117 0.019 0.000 1.109 272 I CA 0.444 61.746 61.300 0.004 0.000 1.412 272 I CB 0.789 38.794 38.000 0.009 0.000 1.396 272 I HN 0.762 nan 8.210 nan 0.000 0.543 273 E N 6.095 126.312 120.200 0.028 0.000 2.216 273 E HA 0.062 4.412 4.350 0.000 0.000 0.192 273 E C 0.192 176.810 176.600 0.031 0.000 0.973 273 E CA 0.341 56.755 56.400 0.024 0.000 0.851 273 E CB 0.543 30.256 29.700 0.020 0.000 0.804 273 E HN 0.632 nan 8.360 nan 0.000 0.477 274 R N -0.233 120.293 120.500 0.042 0.000 2.739 274 R HA 0.363 4.703 4.340 0.000 0.000 0.266 274 R C -1.738 174.601 176.300 0.066 0.000 1.044 274 R CA -0.737 55.391 56.100 0.047 0.000 0.885 274 R CB 0.353 30.673 30.300 0.033 0.000 1.260 274 R HN -0.199 nan 8.270 nan 0.000 0.477 275 I N 2.607 123.224 120.570 0.078 0.000 2.353 275 I HA 0.344 4.514 4.170 0.000 0.000 0.293 275 I C 0.226 176.402 176.117 0.099 0.000 0.992 275 I CA -0.625 60.743 61.300 0.115 0.000 1.268 275 I CB 1.437 39.530 38.000 0.156 0.000 1.387 275 I HN 0.455 nan 8.210 nan 0.000 0.478 276 I N 5.690 126.330 120.570 0.115 0.000 2.396 276 I HA 0.237 4.407 4.170 0.000 0.000 0.292 276 I C 0.147 176.303 176.117 0.065 0.000 0.999 276 I CA -0.461 60.879 61.300 0.067 0.000 1.310 276 I CB 0.622 38.656 38.000 0.056 0.000 1.404 276 I HN 0.519 nan 8.210 nan 0.000 0.496 277 E N 6.886 127.009 120.200 -0.129 0.000 2.063 277 E HA 0.351 4.701 4.350 0.000 0.000 0.265 277 E C -0.915 175.540 176.600 -0.242 0.000 0.919 277 E CA -0.540 55.587 56.400 -0.456 0.000 0.756 277 E CB 1.203 30.565 29.700 -0.564 0.000 1.120 277 E HN 0.435 nan 8.360 nan 0.000 0.414 278 L N 4.800 125.971 121.223 -0.086 0.000 2.485 278 L HA 0.118 4.458 4.340 0.000 0.000 0.275 278 L C -1.659 175.178 176.870 -0.055 0.000 1.207 278 L CA -1.447 53.384 54.840 -0.015 0.000 0.855 278 L CB -0.130 41.973 42.059 0.074 0.000 1.114 278 L HN 0.301 nan 8.230 nan 0.000 0.485 279 P HA 0.219 nan 4.420 nan 0.000 0.277 279 P C -0.956 176.349 177.300 0.008 0.000 1.354 279 P CA -0.036 63.047 63.100 -0.029 0.000 0.891 279 P CB 0.379 32.066 31.700 -0.021 0.000 1.058 280 L N 2.972 124.204 121.223 0.015 0.000 2.344 280 L HA 0.502 4.842 4.340 0.000 0.000 0.272 280 L C 1.504 178.402 176.870 0.048 0.000 1.035 280 L CA -0.649 54.227 54.840 0.060 0.000 0.807 280 L CB 1.430 43.551 42.059 0.103 0.000 1.237 280 L HN 0.299 nan 8.230 nan 0.000 0.442 281 T N -3.201 111.389 114.554 0.060 0.000 2.862 281 T HA 0.170 4.520 4.350 0.000 0.000 0.276 281 T C 0.985 175.713 174.700 0.047 0.000 0.974 281 T CA -0.293 61.833 62.100 0.044 0.000 0.966 281 T CB 1.185 70.079 68.868 0.044 0.000 1.072 281 T HN 0.819 nan 8.240 nan 0.000 0.538 282 E N 0.742 120.962 120.200 0.034 0.000 2.070 282 E HA -0.297 4.053 4.350 0.000 0.000 0.197 282 E C 1.082 177.700 176.600 0.030 0.000 1.004 282 E CA 2.046 58.465 56.400 0.031 0.000 0.805 282 E CB -0.610 29.102 29.700 0.020 0.000 0.744 282 E HN 0.719 nan 8.360 nan 0.000 0.451 283 D N 1.137 121.551 120.400 0.024 0.000 2.104 283 D HA -0.159 4.481 4.640 0.000 0.000 0.194 283 D C 1.788 178.082 176.300 -0.010 0.000 0.994 283 D CA 1.739 55.743 54.000 0.007 0.000 0.830 283 D CB -0.143 40.665 40.800 0.014 0.000 0.959 283 D HN 0.440 nan 8.370 nan 0.000 0.452 284 E N 0.107 120.333 120.200 0.044 0.000 2.268 284 E HA -0.098 4.252 4.350 0.000 0.000 0.195 284 E C 1.684 178.331 176.600 0.078 0.000 0.995 284 E CA 0.670 57.123 56.400 0.089 0.000 0.836 284 E CB 0.054 29.892 29.700 0.230 0.000 0.763 284 E HN 0.204 nan 8.360 nan 0.000 0.491 285 K N 0.412 120.870 120.400 0.096 0.000 2.305 285 K HA 0.022 4.342 4.320 0.000 0.000 0.199 285 K C 2.044 178.724 176.600 0.133 0.000 1.047 285 K CA 0.153 56.542 56.287 0.170 0.000 0.976 285 K CB 0.166 32.747 32.500 0.136 0.000 0.765 285 K HN -0.058 nan 8.250 nan 0.000 0.474 286 R N 1.500 122.014 120.500 0.024 0.000 2.066 286 R HA -0.088 4.252 4.340 0.000 0.000 0.232 286 R C 1.400 177.629 176.300 -0.119 0.000 1.131 286 R CA 1.490 57.577 56.100 -0.021 0.000 0.955 286 R CB 0.135 30.416 30.300 -0.033 0.000 0.851 286 R HN 0.017 nan 8.270 nan 0.000 0.432 287 K N -0.556 119.664 120.400 -0.301 0.000 2.365 287 K HA -0.114 4.206 4.320 0.000 0.000 0.199 287 K C 1.706 177.797 176.600 -0.849 0.000 1.045 287 K CA 0.753 56.655 56.287 -0.643 0.000 0.962 287 K CB -0.049 31.880 32.500 -0.951 0.000 0.759 287 K HN 0.187 nan 8.250 nan 0.000 0.469 288 F N 1.942 121.523 119.950 -0.616 0.000 2.416 288 F HA -0.054 4.473 4.527 -0.000 0.000 0.296 288 F C 1.639 177.376 175.800 -0.105 0.000 1.099 288 F CA 0.936 58.849 58.000 -0.145 0.000 1.427 288 F CB 0.111 39.209 39.000 0.165 0.000 1.079 288 F HN -0.065 nan 8.300 nan 0.000 0.536 289 D N -0.026 120.358 120.400 -0.028 0.000 2.194 289 D HA -0.126 4.514 4.640 0.000 0.000 0.204 289 D C 1.997 178.210 176.300 -0.145 0.000 0.964 289 D CA 1.097 55.090 54.000 -0.011 0.000 0.846 289 D CB -0.016 40.887 40.800 0.172 0.000 0.962 289 D HN 0.399 nan 8.370 nan 0.000 0.490 290 E N -0.165 119.933 120.200 -0.169 0.000 2.072 290 E HA -0.149 4.201 4.350 0.000 0.000 0.191 290 E C 2.055 178.544 176.600 -0.186 0.000 0.985 290 E CA 0.864 57.173 56.400 -0.153 0.000 0.801 290 E CB -0.079 29.529 29.700 -0.153 0.000 0.750 290 E HN 0.329 nan 8.360 nan 0.000 0.452 291 A N 0.894 123.561 122.820 -0.255 0.000 1.877 291 A HA -0.143 4.177 4.320 0.000 0.000 0.216 291 A C 2.486 179.866 177.584 -0.340 0.000 1.186 291 A CA 1.139 53.023 52.037 -0.254 0.000 0.620 291 A CB -0.718 18.141 19.000 -0.234 0.000 0.822 291 A HN 0.121 nan 8.150 nan 0.000 0.443 292 V N 0.092 119.686 119.914 -0.534 0.000 2.392 292 V HA -0.270 3.850 4.120 0.000 0.000 0.249 292 V C 2.741 178.677 176.094 -0.263 0.000 1.059 292 V CA 2.109 64.101 62.300 -0.514 0.000 1.051 292 V CB -0.676 30.673 31.823 -0.791 0.000 0.658 292 V HN 0.538 nan 8.190 nan 0.000 0.455 293 Q N -0.555 119.131 119.800 -0.190 0.000 2.123 293 Q HA -0.025 4.314 4.340 0.000 0.000 0.199 293 Q C 2.446 178.383 176.000 -0.105 0.000 0.966 293 Q CA 1.647 57.385 55.803 -0.108 0.000 0.845 293 Q CB -0.598 28.097 28.738 -0.071 0.000 0.907 293 Q HN 0.648 nan 8.270 nan 0.000 0.439 294 A N 0.333 123.081 122.820 -0.119 0.000 1.883 294 A HA -0.142 4.178 4.320 0.000 0.000 0.217 294 A C 2.389 179.915 177.584 -0.095 0.000 1.186 294 A CA 1.707 53.687 52.037 -0.095 0.000 0.624 294 A CB -0.743 18.202 19.000 -0.091 0.000 0.822 294 A HN 0.211 nan 8.150 nan 0.000 0.444 295 V N 0.117 119.960 119.914 -0.119 0.000 2.490 295 V HA -0.271 3.849 4.120 0.000 0.000 0.250 295 V C 2.474 178.493 176.094 -0.125 0.000 1.061 295 V CA 2.351 64.584 62.300 -0.112 0.000 1.064 295 V CB -0.735 31.016 31.823 -0.120 0.000 0.670 295 V HN 0.679 nan 8.190 nan 0.000 0.461 296 K N 0.330 120.656 120.400 -0.122 0.000 2.074 296 K HA -0.252 4.068 4.320 0.000 0.000 0.209 296 K C 2.158 178.698 176.600 -0.100 0.000 1.048 296 K CA 1.748 57.969 56.287 -0.109 0.000 0.926 296 K CB -0.118 32.337 32.500 -0.076 0.000 0.713 296 K HN 0.452 nan 8.250 nan 0.000 0.444 297 K N -0.046 120.304 120.400 -0.084 0.000 1.984 297 K HA -0.132 4.188 4.320 0.000 0.000 0.209 297 K C 2.036 178.593 176.600 -0.073 0.000 1.046 297 K CA 1.447 57.694 56.287 -0.067 0.000 0.934 297 K CB -0.254 32.213 32.500 -0.055 0.000 0.717 297 K HN -0.004 nan 8.250 nan 0.000 0.438 298 L N 0.996 122.174 121.223 -0.074 0.000 2.081 298 L HA -0.217 4.123 4.340 0.000 0.000 0.212 298 L C 2.304 179.121 176.870 -0.088 0.000 1.080 298 L CA 1.427 56.228 54.840 -0.065 0.000 0.754 298 L CB -0.778 41.250 42.059 -0.053 0.000 0.893 298 L HN 0.001 nan 8.230 nan 0.000 0.433 299 V N -0.876 118.949 119.914 -0.148 0.000 2.427 299 V HA -0.234 3.886 4.120 0.000 0.000 0.248 299 V C 2.317 178.323 176.094 -0.148 0.000 1.051 299 V CA 1.529 63.694 62.300 -0.224 0.000 1.048 299 V CB -0.573 30.973 31.823 -0.463 0.000 0.666 299 V HN 0.511 nan 8.190 nan 0.000 0.456 300 E N 0.063 120.197 120.200 -0.110 0.000 2.274 300 E HA -0.133 4.217 4.350 0.000 0.000 0.194 300 E C 2.174 178.748 176.600 -0.044 0.000 0.996 300 E CA 1.513 57.873 56.400 -0.066 0.000 0.840 300 E CB -0.183 29.485 29.700 -0.053 0.000 0.772 300 E HN 0.620 nan 8.360 nan 0.000 0.491 301 T N 1.116 115.643 114.554 -0.045 0.000 2.951 301 T HA -0.035 4.315 4.350 0.000 0.000 0.268 301 T C 0.683 175.370 174.700 -0.022 0.000 1.073 301 T CA 0.178 62.261 62.100 -0.029 0.000 1.134 301 T CB 0.014 68.865 68.868 -0.028 0.000 0.884 301 T HN -0.084 nan 8.240 nan 0.000 0.479 302 L N 3.420 124.626 121.223 -0.028 0.000 2.485 302 L HA 0.223 4.563 4.340 0.000 0.000 0.275 302 L C -1.797 175.071 176.870 -0.005 0.000 1.207 302 L CA -1.842 52.990 54.840 -0.013 0.000 0.855 302 L CB -0.177 41.875 42.059 -0.012 0.000 1.114 302 L HN 0.029 nan 8.230 nan 0.000 0.485 303 P HA 0.135 nan 4.420 nan 0.000 0.271 303 P C -2.319 174.989 177.300 0.013 0.000 1.218 303 P CA -1.469 61.634 63.100 0.005 0.000 0.780 303 P CB 0.375 32.077 31.700 0.004 0.000 0.901 304 P HA -0.213 nan 4.420 nan 0.000 0.217 304 P C 1.856 179.171 177.300 0.025 0.000 1.151 304 P CA 1.769 64.882 63.100 0.022 0.000 0.849 304 P CB -0.099 31.611 31.700 0.017 0.000 0.787 305 Q N -0.834 118.975 119.800 0.014 0.000 2.077 305 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 305 Q C 2.057 178.065 176.000 0.014 0.000 0.989 305 Q CA 1.323 57.131 55.803 0.009 0.000 0.853 305 Q CB -0.666 28.073 28.738 0.001 0.000 0.907 305 Q HN 0.346 nan 8.270 nan 0.000 0.418 306 L N 0.299 121.535 121.223 0.022 0.000 2.478 306 L HA -0.039 4.301 4.340 0.000 0.000 0.223 306 L C 1.194 178.111 176.870 0.079 0.000 1.140 306 L CA 0.269 55.130 54.840 0.035 0.000 0.842 306 L CB -0.133 41.945 42.059 0.031 0.000 0.953 306 L HN 0.090 nan 8.230 nan 0.000 0.452 307 R N 0.000 120.554 120.500 0.090 0.000 2.786 307 R HA 0.000 4.340 4.340 0.000 0.000 0.208 307 R CA 0.000 56.202 56.100 0.169 0.000 0.921 307 R CB 0.000 30.377 30.300 0.129 0.000 0.687 307 R HN 0.000 nan 8.270 nan 0.000 0.535