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 1eyj_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.532 175.510 0.036 0.000 1.280 9 N CA 0.000 53.067 53.050 0.028 0.000 0.885 9 N CB 0.000 38.506 38.487 0.031 0.000 1.341 10 I N 1.547 122.141 120.570 0.039 0.000 2.634 10 I HA 0.391 4.561 4.170 -0.000 0.000 0.284 10 I C -0.826 175.334 176.117 0.072 0.000 1.124 10 I CA -0.317 61.012 61.300 0.048 0.000 1.417 10 I CB 0.449 38.476 38.000 0.044 0.000 1.396 10 I HN 0.241 nan 8.210 nan 0.000 0.571 11 V N 6.262 126.232 119.914 0.093 0.000 2.444 11 V HA 0.324 4.444 4.120 -0.000 0.000 0.294 11 V C 0.170 176.388 176.094 0.206 0.000 1.022 11 V CA -0.590 61.800 62.300 0.150 0.000 0.850 11 V CB 1.637 33.567 31.823 0.178 0.000 0.992 11 V HN 0.864 nan 8.190 nan 0.000 0.426 12 T N 1.927 116.611 114.554 0.216 0.000 2.934 12 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 12 T C 1.207 176.085 174.700 0.296 0.000 1.005 12 T CA -0.578 61.667 62.100 0.242 0.000 1.041 12 T CB 1.560 70.522 68.868 0.156 0.000 1.042 12 T HN 0.390 nan 8.240 nan 0.000 0.505 13 L N 0.872 122.220 121.223 0.207 0.000 2.013 13 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 13 L C 2.706 179.578 176.870 0.002 0.000 1.073 13 L CA 1.995 56.730 54.840 -0.175 0.000 0.753 13 L CB -0.918 40.861 42.059 -0.466 0.000 0.890 13 L HN 0.927 nan 8.230 nan 0.000 0.432 14 T N -0.917 113.666 114.554 0.049 0.000 2.684 14 T HA -0.294 4.056 4.350 -0.000 0.000 0.267 14 T C 1.893 176.640 174.700 0.078 0.000 1.036 14 T CA 1.828 63.955 62.100 0.046 0.000 1.148 14 T CB -0.288 68.608 68.868 0.046 0.000 0.863 14 T HN 0.362 nan 8.240 nan 0.000 0.436 15 R N -0.206 120.365 120.500 0.119 0.000 2.075 15 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 15 R C 2.270 178.653 176.300 0.139 0.000 1.126 15 R CA 1.254 57.421 56.100 0.111 0.000 0.963 15 R CB -0.514 29.857 30.300 0.118 0.000 0.858 15 R HN 0.397 nan 8.270 nan 0.000 0.435 16 F N 1.070 121.068 119.950 0.079 0.000 2.043 16 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 16 F C 2.028 177.852 175.800 0.039 0.000 1.121 16 F CA 1.959 60.022 58.000 0.104 0.000 1.199 16 F CB -0.616 38.538 39.000 0.256 0.000 0.968 16 F HN -0.178 nan 8.300 nan 0.000 0.478 17 V N 0.534 120.604 119.914 0.260 0.000 2.282 17 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 17 V C 2.392 178.466 176.094 -0.035 0.000 1.057 17 V CA 2.329 64.683 62.300 0.090 0.000 1.032 17 V CB -0.779 31.066 31.823 0.036 0.000 0.645 17 V HN 0.526 nan 8.190 nan 0.000 0.447 18 M N -0.239 119.351 119.600 -0.018 0.000 2.149 18 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 18 M C 1.955 178.218 176.300 -0.063 0.000 1.064 18 M CA 1.750 57.030 55.300 -0.033 0.000 1.102 18 M CB -0.607 31.986 32.600 -0.012 0.000 1.369 18 M HN 0.235 nan 8.290 nan 0.000 0.408 19 E N -0.045 120.098 120.200 -0.096 0.000 2.072 19 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 19 E C 1.999 178.498 176.600 -0.169 0.000 0.982 19 E CA 0.983 57.307 56.400 -0.126 0.000 0.803 19 E CB -0.340 29.275 29.700 -0.142 0.000 0.755 19 E HN 0.535 nan 8.360 nan 0.000 0.453 20 E N -0.065 119.977 120.200 -0.264 0.000 2.204 20 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 20 E C 2.001 178.532 176.600 -0.116 0.000 0.990 20 E CA 0.920 57.178 56.400 -0.235 0.000 0.821 20 E CB -0.343 29.172 29.700 -0.308 0.000 0.750 20 E HN 0.319 nan 8.360 nan 0.000 0.477 21 G N 0.846 109.591 108.800 -0.092 0.000 2.421 21 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 21 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 21 G C 1.708 176.585 174.900 -0.040 0.000 1.143 21 G CA 0.040 45.109 45.100 -0.052 0.000 0.784 21 G HN 0.136 nan 8.290 nan 0.000 0.541 22 R N 0.205 120.675 120.500 -0.049 0.000 2.093 22 R HA 0.082 4.422 4.340 -0.000 0.000 0.224 22 R C 2.512 178.791 176.300 -0.034 0.000 1.101 22 R CA 0.822 56.901 56.100 -0.036 0.000 0.979 22 R CB -0.147 30.131 30.300 -0.037 0.000 0.877 22 R HN 0.277 nan 8.270 nan 0.000 0.441 23 K N 0.571 120.942 120.400 -0.048 0.000 2.057 23 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 23 K C 1.931 178.515 176.600 -0.025 0.000 1.050 23 K CA 1.397 57.660 56.287 -0.041 0.000 0.935 23 K CB -0.066 32.399 32.500 -0.059 0.000 0.715 23 K HN 0.076 nan 8.250 nan 0.000 0.439 24 A N 0.924 123.729 122.820 -0.025 0.000 2.209 24 A HA -0.050 4.270 4.320 -0.000 0.000 0.212 24 A C 0.280 177.865 177.584 0.002 0.000 1.158 24 A CA 0.412 52.446 52.037 -0.006 0.000 0.742 24 A CB -0.373 18.627 19.000 -0.001 0.000 0.790 24 A HN 0.347 nan 8.150 nan 0.000 0.472 25 R N -1.609 118.888 120.500 -0.004 0.000 3.641 25 R HA -0.167 4.173 4.340 -0.000 0.000 0.286 25 R C 0.714 177.020 176.300 0.010 0.000 1.153 25 R CA 0.203 56.304 56.100 0.001 0.000 0.775 25 R CB -2.448 27.854 30.300 0.003 0.000 1.215 25 R HN 0.633 nan 8.270 nan 0.000 0.474 26 G N -0.068 108.739 108.800 0.012 0.000 2.636 26 G HA2 0.170 4.130 3.960 -0.000 0.000 0.246 26 G HA3 0.170 4.130 3.960 -0.000 0.000 0.246 26 G C 1.177 176.092 174.900 0.024 0.000 1.216 26 G CA 0.155 45.272 45.100 0.028 0.000 0.854 26 G HN 0.295 nan 8.290 nan 0.000 0.572 27 T N -2.465 112.112 114.554 0.038 0.000 3.118 27 T HA 0.300 4.650 4.350 -0.000 0.000 0.260 27 T C 1.768 176.483 174.700 0.025 0.000 1.139 27 T CA 0.985 63.103 62.100 0.030 0.000 1.085 27 T CB 0.014 68.906 68.868 0.039 0.000 0.934 27 T HN 2.089 nan 8.240 nan 0.000 0.518 28 G N 0.867 109.681 108.800 0.024 0.000 2.179 28 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 28 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 28 G C 0.565 175.475 174.900 0.017 0.000 0.990 28 G CA 0.465 45.570 45.100 0.009 0.000 0.646 28 G HN 0.561 nan 8.290 nan 0.000 0.517 29 E N -0.315 119.917 120.200 0.055 0.000 2.046 29 E HA 0.069 4.419 4.350 -0.000 0.000 0.190 29 E C 2.446 179.051 176.600 0.009 0.000 0.982 29 E CA 1.227 57.678 56.400 0.085 0.000 0.800 29 E CB -0.146 29.665 29.700 0.186 0.000 0.756 29 E HN 0.602 nan 8.360 nan 0.000 0.449 30 M N 0.221 119.792 119.600 -0.048 0.000 2.159 30 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 30 M C 1.960 178.137 176.300 -0.205 0.000 1.063 30 M CA 1.613 56.721 55.300 -0.320 0.000 1.110 30 M CB -0.022 32.388 32.600 -0.317 0.000 1.374 30 M HN 0.025 nan 8.290 nan 0.000 0.411 31 T N 0.146 114.637 114.554 -0.105 0.000 2.746 31 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 31 T C 1.649 176.299 174.700 -0.083 0.000 1.039 31 T CA 1.781 63.831 62.100 -0.083 0.000 1.142 31 T CB -0.229 68.610 68.868 -0.049 0.000 0.866 31 T HN 0.446 nan 8.240 nan 0.000 0.444 32 Q N 0.374 120.138 119.800 -0.061 0.000 2.119 32 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 32 Q C 2.064 178.021 176.000 -0.073 0.000 0.972 32 Q CA 0.935 56.712 55.803 -0.044 0.000 0.847 32 Q CB -0.562 28.174 28.738 -0.002 0.000 0.903 32 Q HN 0.404 nan 8.270 nan 0.000 0.433 33 L N -0.433 120.721 121.223 -0.115 0.000 2.017 33 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 33 L C 1.832 178.576 176.870 -0.210 0.000 1.073 33 L CA 1.750 56.491 54.840 -0.165 0.000 0.745 33 L CB -0.600 41.305 42.059 -0.257 0.000 0.894 33 L HN 0.335 nan 8.230 nan 0.000 0.432 34 L N -0.659 120.431 121.223 -0.221 0.000 2.093 34 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 34 L C 2.252 178.995 176.870 -0.212 0.000 1.085 34 L CA 1.578 56.270 54.840 -0.247 0.000 0.755 34 L CB -0.739 41.200 42.059 -0.199 0.000 0.904 34 L HN 0.437 nan 8.230 nan 0.000 0.435 35 N N -0.695 117.919 118.700 -0.145 0.000 2.120 35 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 35 N C 1.941 177.389 175.510 -0.104 0.000 1.024 35 N CA 1.400 54.388 53.050 -0.104 0.000 0.852 35 N CB 0.024 38.472 38.487 -0.064 0.000 1.003 35 N HN 0.192 nan 8.380 nan 0.000 0.424 36 S N 0.937 116.569 115.700 -0.113 0.000 2.368 36 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 36 S C 1.862 176.368 174.600 -0.158 0.000 1.029 36 S CA 0.517 58.653 58.200 -0.108 0.000 0.988 36 S CB -0.283 62.859 63.200 -0.096 0.000 0.838 36 S HN 0.213 nan 8.310 nan 0.000 0.462 37 L N 1.705 122.784 121.223 -0.240 0.000 2.012 37 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 37 L C 2.552 179.267 176.870 -0.258 0.000 1.073 37 L CA 1.740 56.377 54.840 -0.338 0.000 0.748 37 L CB -1.069 40.657 42.059 -0.555 0.000 0.891 37 L HN 0.519 nan 8.230 nan 0.000 0.431 38 C N -1.195 117.969 119.300 -0.227 0.000 2.413 38 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 38 C C 2.713 177.734 174.990 0.052 0.000 1.248 38 C CA 1.706 60.651 59.018 -0.121 0.000 1.742 38 C CB -1.168 26.500 27.740 -0.119 0.000 2.017 38 C HN 0.667 nan 8.230 nan 0.000 0.481 39 T N 0.774 115.325 114.554 -0.004 0.000 2.777 39 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 39 T C 2.153 176.857 174.700 0.007 0.000 1.040 39 T CA 1.673 63.782 62.100 0.014 0.000 1.141 39 T CB -0.520 68.339 68.868 -0.015 0.000 0.868 39 T HN 0.733 nan 8.240 nan 0.000 0.444 40 A N 1.029 123.827 122.820 -0.036 0.000 1.877 40 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 40 A C 2.566 180.161 177.584 0.019 0.000 1.186 40 A CA 1.401 53.412 52.037 -0.044 0.000 0.620 40 A CB -1.106 17.825 19.000 -0.114 0.000 0.822 40 A HN 0.338 nan 8.150 nan 0.000 0.443 41 V N 0.280 120.232 119.914 0.063 0.000 2.324 41 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 41 V C 2.502 178.746 176.094 0.250 0.000 1.060 41 V CA 2.484 64.910 62.300 0.209 0.000 1.042 41 V CB -0.692 31.269 31.823 0.229 0.000 0.650 41 V HN 0.553 nan 8.190 nan 0.000 0.450 42 K N -0.081 120.438 120.400 0.199 0.000 2.057 42 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 42 K C 2.321 178.933 176.600 0.019 0.000 1.049 42 K CA 1.448 57.788 56.287 0.088 0.000 0.931 42 K CB -0.411 32.103 32.500 0.024 0.000 0.714 42 K HN 0.483 nan 8.250 nan 0.000 0.440 43 A N 1.421 124.246 122.820 0.008 0.000 1.933 43 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 43 A C 2.094 179.643 177.584 -0.058 0.000 1.175 43 A CA 1.259 53.281 52.037 -0.026 0.000 0.628 43 A CB -0.539 18.447 19.000 -0.024 0.000 0.814 43 A HN 0.174 nan 8.150 nan 0.000 0.444 44 I N -1.035 119.498 120.570 -0.062 0.000 2.202 44 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 44 I C 2.817 178.727 176.117 -0.345 0.000 1.091 44 I CA 1.435 62.635 61.300 -0.167 0.000 1.368 44 I CB -0.293 37.638 38.000 -0.115 0.000 1.058 44 I HN 0.386 nan 8.210 nan 0.000 0.410 45 S N 0.103 115.632 115.700 -0.286 0.000 2.370 45 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 45 S C 2.057 176.558 174.600 -0.165 0.000 1.033 45 S CA 2.316 60.350 58.200 -0.277 0.000 1.011 45 S CB -0.302 62.946 63.200 0.080 0.000 0.852 45 S HN 0.431 nan 8.310 nan 0.000 0.457 46 T N 1.555 116.046 114.554 -0.104 0.000 2.821 46 T HA 0.080 4.430 4.350 -0.000 0.000 0.267 46 T C 2.005 176.660 174.700 -0.075 0.000 1.046 46 T CA 1.200 63.257 62.100 -0.071 0.000 1.139 46 T CB -0.495 68.343 68.868 -0.050 0.000 0.871 46 T HN 0.507 nan 8.240 nan 0.000 0.454 47 A N 0.801 123.562 122.820 -0.097 0.000 1.929 47 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 47 A C 2.522 180.050 177.584 -0.093 0.000 1.176 47 A CA 0.928 52.918 52.037 -0.079 0.000 0.628 47 A CB -0.810 18.143 19.000 -0.078 0.000 0.816 47 A HN 0.346 nan 8.150 nan 0.000 0.444 48 V N -0.092 119.722 119.914 -0.167 0.000 2.407 48 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 48 V C 2.455 178.500 176.094 -0.082 0.000 1.055 48 V CA 2.095 64.301 62.300 -0.157 0.000 1.049 48 V CB -0.763 30.874 31.823 -0.310 0.000 0.662 48 V HN 0.431 nan 8.190 nan 0.000 0.455 49 R N 0.054 120.510 120.500 -0.073 0.000 2.323 49 R HA 0.076 4.416 4.340 -0.000 0.000 0.198 49 R C 0.737 177.022 176.300 -0.026 0.000 0.988 49 R CA 0.093 56.172 56.100 -0.034 0.000 1.041 49 R CB -0.231 30.053 30.300 -0.026 0.000 0.926 49 R HN 0.264 nan 8.270 nan 0.000 0.476 50 K N -1.790 118.595 120.400 -0.026 0.000 3.251 50 K HA -0.156 4.164 4.320 -0.000 0.000 0.282 50 K C -0.566 176.033 176.600 -0.002 0.000 1.201 50 K CA 0.912 57.193 56.287 -0.010 0.000 0.827 50 K CB -2.518 29.976 32.500 -0.010 0.000 1.286 50 K HN 0.321 nan 8.250 nan 0.000 0.503 51 A N 0.175 122.993 122.820 -0.004 0.000 2.488 51 A HA 0.500 4.820 4.320 -0.000 0.000 0.249 51 A C 1.529 179.136 177.584 0.037 0.000 1.083 51 A CA 1.103 53.144 52.037 0.008 0.000 0.768 51 A CB 0.178 19.178 19.000 0.000 0.000 1.017 51 A HN 1.218 nan 8.150 nan 0.000 0.496 52 G N 1.583 110.419 108.800 0.060 0.000 2.136 52 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 52 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 52 G C 0.674 175.658 174.900 0.140 0.000 0.989 52 G CA 0.538 45.723 45.100 0.141 0.000 0.682 52 G HN 1.166 nan 8.290 nan 0.000 0.522 53 I N 0.989 121.607 120.570 0.080 0.000 2.546 53 I HA 0.266 4.436 4.170 -0.000 0.000 0.255 53 I C 2.730 178.933 176.117 0.144 0.000 1.163 53 I CA 2.138 63.505 61.300 0.111 0.000 1.457 53 I CB -0.308 37.719 38.000 0.046 0.000 1.092 53 I HN 0.458 nan 8.210 nan 0.000 0.434 54 A N -0.495 122.343 122.820 0.031 0.000 1.978 54 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 54 A C 2.201 179.793 177.584 0.014 0.000 1.170 54 A CA 1.724 53.750 52.037 -0.019 0.000 0.636 54 A CB -0.989 17.933 19.000 -0.130 0.000 0.810 54 A HN 0.567 nan 8.150 nan 0.000 0.448 55 H N -1.403 117.716 119.070 0.082 0.000 2.389 55 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 55 H C 1.992 177.363 175.328 0.071 0.000 1.081 55 H CA 1.679 57.764 56.048 0.061 0.000 1.345 55 H CB -0.255 29.528 29.762 0.035 0.000 1.393 55 H HN 0.437 nan 8.280 nan 0.000 0.520 56 L N 0.372 121.733 121.223 0.229 0.000 2.265 56 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 56 L C 0.741 177.613 176.870 0.004 0.000 1.117 56 L CA 1.371 56.281 54.840 0.116 0.000 0.782 56 L CB -0.341 41.803 42.059 0.142 0.000 0.914 56 L HN 0.100 nan 8.230 nan 0.000 0.441 57 Y N -0.276 120.037 120.300 0.021 0.000 2.683 57 Y HA 0.465 5.015 4.550 -0.000 0.000 0.297 57 Y C 1.538 177.439 175.900 0.002 0.000 1.147 57 Y CA -0.311 57.792 58.100 0.006 0.000 1.274 57 Y CB -0.113 38.344 38.460 -0.005 0.000 1.143 57 Y HN 0.151 nan 8.280 nan 0.000 0.527 58 G N 0.621 109.478 108.800 0.095 0.000 2.176 58 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.252 58 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.252 58 G C 1.106 176.035 174.900 0.049 0.000 1.024 58 G CA 0.579 45.717 45.100 0.064 0.000 0.755 58 G HN 0.491 nan 8.290 nan 0.000 0.507 59 I N 0.183 120.768 120.570 0.025 0.000 2.361 59 I HA 0.254 4.424 4.170 -0.000 0.000 0.251 59 I C 2.215 178.324 176.117 -0.014 0.000 1.133 59 I CA 2.522 63.798 61.300 -0.040 0.000 1.413 59 I CB 0.035 37.926 38.000 -0.182 0.000 1.073 59 I HN 0.696 nan 8.210 nan 0.000 0.424 60 A N -0.326 122.523 122.820 0.047 0.000 2.637 60 A HA 0.681 5.001 4.320 -0.000 0.000 0.293 60 A C 0.920 178.543 177.584 0.064 0.000 1.216 60 A CA 0.146 52.228 52.037 0.076 0.000 0.956 60 A CB -1.015 18.083 19.000 0.163 0.000 1.174 60 A HN 0.749 nan 8.150 nan 0.000 0.525 61 G N -0.646 108.182 108.800 0.047 0.000 2.725 61 G HA2 0.198 4.158 3.960 -0.000 0.000 0.220 61 G HA3 0.198 4.158 3.960 -0.000 0.000 0.220 61 G C 0.436 175.356 174.900 0.034 0.000 1.357 61 G CA 0.216 45.336 45.100 0.034 0.000 0.866 61 G HN 1.903 nan 8.290 nan 0.000 0.548 62 S N -2.131 113.581 115.700 0.020 0.000 3.886 62 S HA -0.086 4.383 4.470 -0.000 0.000 0.398 62 S C 0.434 175.037 174.600 0.005 0.000 0.931 62 S CA 1.940 60.148 58.200 0.012 0.000 1.217 62 S CB -1.510 61.700 63.200 0.015 0.000 0.874 62 S HN 2.536 nan 8.310 nan 0.000 0.521 63 T N 1.452 116.006 114.554 -0.000 0.000 3.151 63 T HA 0.589 4.939 4.350 -0.000 0.000 0.332 63 T C 0.565 175.252 174.700 -0.022 0.000 1.245 63 T CA 0.262 62.354 62.100 -0.014 0.000 1.019 63 T CB 0.096 68.959 68.868 -0.008 0.000 1.109 63 T HN 0.614 nan 8.240 nan 0.000 0.621 64 N N 2.386 121.069 118.700 -0.029 0.000 2.297 64 N HA 0.030 4.770 4.740 -0.000 0.000 0.247 64 N C 1.353 176.840 175.510 -0.038 0.000 1.138 64 N CA 0.756 53.789 53.050 -0.028 0.000 0.813 64 N CB 0.430 38.905 38.487 -0.019 0.000 1.496 64 N HN 0.380 nan 8.380 nan 0.000 0.480 65 V N -0.028 119.860 119.914 -0.043 0.000 3.611 65 V HA 0.225 4.345 4.120 -0.000 0.000 0.281 65 V C 0.771 176.818 176.094 -0.078 0.000 1.247 65 V CA 0.580 62.850 62.300 -0.050 0.000 1.198 65 V CB -1.353 30.446 31.823 -0.041 0.000 0.977 65 V HN 0.279 nan 8.190 nan 0.000 0.445 66 T N 1.168 115.663 114.554 -0.097 0.000 2.961 66 T HA 0.580 4.930 4.350 -0.000 0.000 0.270 66 T C 0.832 175.465 174.700 -0.112 0.000 0.926 66 T CA 0.882 62.891 62.100 -0.151 0.000 1.112 66 T CB -0.526 68.242 68.868 -0.166 0.000 0.926 66 T HN 0.918 nan 8.240 nan 0.000 0.612 67 G N 3.331 112.070 108.800 -0.101 0.000 2.838 67 G HA2 0.166 4.126 3.960 -0.000 0.000 0.118 67 G HA3 0.166 4.126 3.960 -0.000 0.000 0.118 67 G C -0.976 173.897 174.900 -0.046 0.000 1.028 67 G CA -0.328 44.735 45.100 -0.063 0.000 1.360 67 G HN 0.517 nan 8.290 nan 0.000 0.575 68 D N 0.492 120.871 120.400 -0.035 0.000 3.118 68 D HA 0.253 4.893 4.640 -0.000 0.000 0.259 68 D C 0.012 176.300 176.300 -0.020 0.000 1.292 68 D CA -0.205 53.782 54.000 -0.023 0.000 0.784 68 D CB 1.459 42.251 40.800 -0.013 0.000 1.413 68 D HN 0.273 nan 8.370 nan 0.000 0.583 69 Q N 0.216 120.001 119.800 -0.025 0.000 2.171 69 Q HA 0.128 4.467 4.340 -0.000 0.000 0.250 69 Q C -0.169 175.820 176.000 -0.018 0.000 0.791 69 Q CA 0.477 56.268 55.803 -0.021 0.000 0.950 69 Q CB 1.673 30.397 28.738 -0.023 0.000 1.151 69 Q HN 0.132 nan 8.270 nan 0.000 0.480 70 V N 2.360 122.261 119.914 -0.021 0.000 2.716 70 V HA 0.286 4.406 4.120 -0.000 0.000 0.304 70 V C 0.237 176.326 176.094 -0.009 0.000 1.053 70 V CA -0.609 61.682 62.300 -0.016 0.000 0.984 70 V CB 1.483 33.296 31.823 -0.018 0.000 1.021 70 V HN 0.098 nan 8.190 nan 0.000 0.467 71 K N 2.952 123.348 120.400 -0.006 0.000 2.530 71 K HA 0.007 4.327 4.320 -0.000 0.000 0.280 71 K C 0.001 176.602 176.600 0.001 0.000 1.004 71 K CA 0.089 56.375 56.287 -0.002 0.000 1.071 71 K CB 0.183 32.682 32.500 -0.003 0.000 0.876 71 K HN 0.392 nan 8.250 nan 0.000 0.487 72 K N 2.464 122.867 120.400 0.004 0.000 2.168 72 K HA 0.021 4.341 4.320 -0.000 0.000 0.258 72 K C 1.220 177.824 176.600 0.007 0.000 1.010 72 K CA -0.319 55.972 56.287 0.008 0.000 0.929 72 K CB 0.654 33.160 32.500 0.010 0.000 0.998 72 K HN 0.354 nan 8.250 nan 0.000 0.479 73 L N 2.520 123.747 121.223 0.008 0.000 2.043 73 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 73 L C 1.546 178.419 176.870 0.005 0.000 1.075 73 L CA 2.210 57.050 54.840 -0.001 0.000 0.752 73 L CB -0.746 41.311 42.059 -0.004 0.000 0.891 73 L HN 0.795 nan 8.230 nan 0.000 0.432 74 D N -1.956 118.454 120.400 0.016 0.000 2.144 74 D HA -0.169 4.470 4.640 -0.000 0.000 0.199 74 D C 1.935 178.252 176.300 0.028 0.000 0.984 74 D CA 1.492 55.508 54.000 0.028 0.000 0.834 74 D CB -0.824 39.992 40.800 0.028 0.000 0.955 74 D HN 0.239 nan 8.370 nan 0.000 0.465 75 V N 0.253 120.178 119.914 0.018 0.000 2.379 75 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 75 V C 2.400 178.504 176.094 0.018 0.000 1.044 75 V CA 1.222 63.532 62.300 0.018 0.000 1.036 75 V CB -0.608 31.221 31.823 0.010 0.000 0.664 75 V HN 0.199 nan 8.190 nan 0.000 0.453 76 L N 0.363 121.591 121.223 0.008 0.000 2.046 76 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 76 L C 2.465 179.336 176.870 0.002 0.000 1.077 76 L CA 2.135 56.974 54.840 -0.000 0.000 0.747 76 L CB -0.864 41.189 42.059 -0.010 0.000 0.896 76 L HN 0.264 nan 8.230 nan 0.000 0.432 77 S N 0.039 115.744 115.700 0.008 0.000 2.359 77 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 77 S C 1.835 176.463 174.600 0.047 0.000 1.035 77 S CA 1.581 59.791 58.200 0.018 0.000 1.018 77 S CB -0.687 62.535 63.200 0.037 0.000 0.876 77 S HN 0.638 nan 8.310 nan 0.000 0.448 78 N N 1.500 120.247 118.700 0.080 0.000 2.104 78 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 78 N C 1.181 176.741 175.510 0.084 0.000 1.024 78 N CA 1.560 54.693 53.050 0.138 0.000 0.853 78 N CB -0.278 38.279 38.487 0.116 0.000 1.008 78 N HN 0.227 nan 8.380 nan 0.000 0.424 79 D N 0.066 120.490 120.400 0.040 0.000 2.117 79 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 79 D C 2.042 178.336 176.300 -0.010 0.000 0.987 79 D CA 0.695 54.705 54.000 0.016 0.000 0.829 79 D CB -0.299 40.504 40.800 0.005 0.000 0.961 79 D HN 0.335 nan 8.370 nan 0.000 0.460 80 L N 0.512 121.722 121.223 -0.021 0.000 1.989 80 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 80 L C 2.653 179.470 176.870 -0.089 0.000 1.071 80 L CA 0.801 55.614 54.840 -0.046 0.000 0.749 80 L CB -0.556 41.478 42.059 -0.042 0.000 0.890 80 L HN -0.059 nan 8.230 nan 0.000 0.431 81 V N 0.305 120.141 119.914 -0.130 0.000 2.255 81 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 81 V C 2.329 178.257 176.094 -0.277 0.000 1.051 81 V CA 2.124 64.244 62.300 -0.300 0.000 1.018 81 V CB -0.421 31.052 31.823 -0.584 0.000 0.641 81 V HN 0.316 nan 8.190 nan 0.000 0.445 82 I N 0.146 120.633 120.570 -0.137 0.000 2.127 82 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 82 I C 2.493 178.572 176.117 -0.063 0.000 1.075 82 I CA 1.730 63.004 61.300 -0.044 0.000 1.334 82 I CB -0.618 37.418 38.000 0.060 0.000 1.040 82 I HN 0.386 nan 8.210 nan 0.000 0.405 83 N N 0.628 119.295 118.700 -0.055 0.000 2.084 83 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 83 N C 1.982 177.451 175.510 -0.068 0.000 1.030 83 N CA 1.335 54.353 53.050 -0.054 0.000 0.849 83 N CB -0.236 38.228 38.487 -0.038 0.000 1.012 83 N HN 0.149 nan 8.380 nan 0.000 0.423 84 V N 2.240 122.106 119.914 -0.080 0.000 2.343 84 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 84 V C 2.482 178.519 176.094 -0.095 0.000 1.051 84 V CA 1.186 63.438 62.300 -0.080 0.000 1.036 84 V CB -0.448 31.319 31.823 -0.094 0.000 0.654 84 V HN 0.251 nan 8.190 nan 0.000 0.451 85 L N -0.659 120.484 121.223 -0.133 0.000 2.056 85 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 85 L C 2.622 179.432 176.870 -0.100 0.000 1.078 85 L CA 1.670 56.432 54.840 -0.131 0.000 0.749 85 L CB -0.606 41.352 42.059 -0.169 0.000 0.901 85 L HN 0.296 nan 8.230 nan 0.000 0.433 86 K N -0.174 120.160 120.400 -0.109 0.000 2.026 86 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 86 K C 2.043 178.496 176.600 -0.246 0.000 1.048 86 K CA 1.633 57.825 56.287 -0.159 0.000 0.929 86 K CB -0.202 32.211 32.500 -0.145 0.000 0.713 86 K HN 0.151 nan 8.250 nan 0.000 0.439 87 S N 0.987 116.600 115.700 -0.145 0.000 2.584 87 S HA -0.083 4.387 4.470 -0.000 0.000 0.240 87 S C 1.826 176.524 174.600 0.162 0.000 0.975 87 S CA 1.192 59.366 58.200 -0.043 0.000 0.949 87 S CB -0.206 63.013 63.200 0.031 0.000 0.761 87 S HN 0.403 nan 8.310 nan 0.000 0.536 88 S N 0.520 116.264 115.700 0.074 0.000 2.470 88 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 88 S C 0.692 175.490 174.600 0.331 0.000 1.006 88 S CA -0.083 58.211 58.200 0.157 0.000 0.934 88 S CB -0.729 62.489 63.200 0.029 0.000 0.778 88 S HN 0.358 nan 8.310 nan 0.000 0.517 89 F N 0.020 119.969 119.950 -0.003 0.000 3.057 89 F HA -0.253 4.274 4.527 -0.000 0.000 0.287 89 F C 1.278 177.098 175.800 0.035 0.000 0.834 89 F CA 0.294 58.302 58.000 0.013 0.000 1.147 89 F CB -1.719 37.286 39.000 0.008 0.000 1.245 89 F HN 0.427 nan 8.300 nan 0.000 0.509 90 A N -1.296 121.611 122.820 0.145 0.000 2.382 90 A HA 0.442 4.762 4.320 -0.000 0.000 0.228 90 A C 1.061 178.763 177.584 0.196 0.000 1.217 90 A CA 0.833 52.976 52.037 0.176 0.000 0.923 90 A CB 0.178 19.250 19.000 0.121 0.000 0.979 90 A HN 0.409 nan 8.150 nan 0.000 0.515 91 T N -4.078 110.536 114.554 0.100 0.000 2.942 91 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 91 T C 0.636 175.364 174.700 0.047 0.000 1.044 91 T CA -0.043 62.116 62.100 0.098 0.000 1.023 91 T CB 1.464 70.375 68.868 0.071 0.000 1.123 91 T HN 0.691 nan 8.240 nan 0.000 0.512 92 C N -0.004 119.326 119.300 0.050 0.000 3.480 92 C HA 0.665 5.125 4.460 -0.000 0.000 0.480 92 C C -0.091 174.914 174.990 0.026 0.000 1.410 92 C CA -0.364 58.668 59.018 0.022 0.000 2.172 92 C CB -0.568 27.179 27.740 0.012 0.000 3.162 92 C HN 0.659 nan 8.230 nan 0.000 0.635 93 V N 2.224 122.168 119.914 0.050 0.000 2.686 93 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 93 V C -0.967 175.183 176.094 0.093 0.000 1.065 93 V CA -0.192 62.140 62.300 0.053 0.000 0.894 93 V CB 1.894 33.739 31.823 0.037 0.000 1.004 93 V HN 0.401 nan 8.190 nan 0.000 0.424 94 L N 4.585 125.865 121.223 0.096 0.000 2.386 94 L HA 0.753 5.092 4.340 -0.000 0.000 0.271 94 L C -1.030 175.895 176.870 0.091 0.000 0.993 94 L CA -0.909 54.030 54.840 0.165 0.000 0.819 94 L CB 2.368 44.563 42.059 0.227 0.000 1.294 94 L HN 0.339 nan 8.230 nan 0.000 0.414 95 V N 1.649 121.595 119.914 0.054 0.000 2.407 95 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 95 V C -0.209 175.604 176.094 -0.469 0.000 1.018 95 V CA -0.283 61.953 62.300 -0.106 0.000 0.842 95 V CB 1.808 33.619 31.823 -0.020 0.000 0.996 95 V HN 0.812 nan 8.190 nan 0.000 0.426 96 S N 2.762 118.114 115.700 -0.580 0.000 2.503 96 S HA 0.369 4.839 4.470 -0.000 0.000 0.301 96 S C 0.904 175.097 174.600 -0.677 0.000 1.087 96 S CA -0.459 57.125 58.200 -1.026 0.000 1.042 96 S CB 1.939 64.673 63.200 -0.776 0.000 1.043 96 S HN 0.881 nan 8.310 nan 0.000 0.489 97 E N 1.906 121.508 120.200 -0.996 0.000 2.160 97 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 97 E C 0.702 177.131 176.600 -0.284 0.000 0.991 97 E CA 1.313 57.294 56.400 -0.699 0.000 0.810 97 E CB 0.021 29.364 29.700 -0.594 0.000 0.742 97 E HN 0.714 nan 8.360 nan 0.000 0.466 98 E N 0.668 120.724 120.200 -0.240 0.000 2.511 98 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 98 E C -0.979 175.573 176.600 -0.080 0.000 1.066 98 E CA 0.409 56.736 56.400 -0.121 0.000 0.871 98 E CB 0.267 29.928 29.700 -0.066 0.000 0.863 98 E HN 0.223 nan 8.360 nan 0.000 0.520 99 D N -1.032 119.329 120.400 -0.065 0.000 2.502 99 D HA 0.126 4.766 4.640 -0.000 0.000 0.249 99 D C 0.497 176.866 176.300 0.116 0.000 1.092 99 D CA -0.474 53.529 54.000 0.004 0.000 0.839 99 D CB 1.654 42.452 40.800 -0.004 0.000 1.264 99 D HN -0.201 nan 8.370 nan 0.000 0.511 100 K N 1.553 122.011 120.400 0.096 0.000 2.057 100 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 100 K C -0.182 176.553 176.600 0.226 0.000 1.049 100 K CA 1.142 57.539 56.287 0.183 0.000 0.931 100 K CB 0.131 32.675 32.500 0.072 0.000 0.714 100 K HN 0.363 nan 8.250 nan 0.000 0.440 101 N N -0.859 117.899 118.700 0.097 0.000 2.432 101 N HA 0.347 5.087 4.740 -0.000 0.000 0.292 101 N C -1.459 174.053 175.510 0.003 0.000 1.193 101 N CA -0.512 52.559 53.050 0.035 0.000 0.878 101 N CB 1.722 40.222 38.487 0.021 0.000 1.252 101 N HN 0.173 nan 8.380 nan 0.000 0.520 102 A N 0.603 123.407 122.820 -0.027 0.000 2.425 102 A HA 0.356 4.676 4.320 -0.000 0.000 0.249 102 A C -0.372 177.211 177.584 -0.001 0.000 1.084 102 A CA -0.092 51.929 52.037 -0.026 0.000 0.781 102 A CB -0.336 18.643 19.000 -0.034 0.000 1.019 102 A HN 0.547 nan 8.150 nan 0.000 0.490 103 I N 3.064 123.643 120.570 0.014 0.000 2.352 103 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 103 I C -0.154 175.975 176.117 0.020 0.000 1.036 103 I CA -0.003 61.310 61.300 0.023 0.000 1.336 103 I CB 0.935 38.962 38.000 0.045 0.000 1.407 103 I HN 0.331 nan 8.210 nan 0.000 0.497 104 I N 7.885 128.459 120.570 0.008 0.000 2.297 104 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 104 I C 0.183 176.297 176.117 -0.005 0.000 1.033 104 I CA -0.597 60.705 61.300 0.002 0.000 1.253 104 I CB 0.754 38.753 38.000 -0.002 0.000 1.396 104 I HN 0.094 nan 8.210 nan 0.000 0.476 105 V N 6.541 126.450 119.914 -0.009 0.000 2.740 105 V HA -0.024 4.096 4.120 -0.000 0.000 0.303 105 V C 0.735 176.807 176.094 -0.036 0.000 1.054 105 V CA -0.531 61.751 62.300 -0.031 0.000 1.106 105 V CB 0.171 31.967 31.823 -0.045 0.000 0.957 105 V HN 0.673 nan 8.190 nan 0.000 0.486 106 E N 5.915 126.086 120.200 -0.050 0.000 2.467 106 E HA 0.005 4.355 4.350 -0.000 0.000 0.264 106 E C -1.793 174.786 176.600 -0.035 0.000 1.020 106 E CA -0.759 55.617 56.400 -0.040 0.000 0.945 106 E CB -0.159 29.511 29.700 -0.049 0.000 0.942 106 E HN 0.415 nan 8.360 nan 0.000 0.449 107 P HA -0.217 nan 4.420 nan 0.000 0.219 107 P C 0.767 178.075 177.300 0.013 0.000 1.146 107 P CA 1.348 64.448 63.100 -0.000 0.000 0.808 107 P CB 0.096 31.800 31.700 0.005 0.000 0.779 108 E N 0.307 120.513 120.200 0.010 0.000 2.347 108 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 108 E C 1.098 177.729 176.600 0.051 0.000 1.008 108 E CA 0.960 57.390 56.400 0.050 0.000 0.852 108 E CB -0.384 29.346 29.700 0.049 0.000 0.783 108 E HN 0.253 nan 8.360 nan 0.000 0.505 109 K N 0.519 120.855 120.400 -0.106 0.000 2.438 109 K HA 0.191 4.511 4.320 -0.000 0.000 0.206 109 K C 0.199 176.692 176.600 -0.177 0.000 1.081 109 K CA -0.452 55.607 56.287 -0.381 0.000 1.053 109 K CB 0.790 32.910 32.500 -0.633 0.000 0.908 109 K HN -0.096 nan 8.250 nan 0.000 0.556 110 R N 1.231 121.702 120.500 -0.048 0.000 2.522 110 R HA 0.091 4.431 4.340 -0.000 0.000 0.284 110 R C 0.007 176.333 176.300 0.043 0.000 1.032 110 R CA 0.360 56.456 56.100 -0.007 0.000 1.049 110 R CB 0.394 30.696 30.300 0.002 0.000 0.956 110 R HN 0.218 nan 8.270 nan 0.000 0.422 111 G N 1.734 110.563 108.800 0.049 0.000 3.211 111 G HA2 0.188 4.148 3.960 -0.000 0.000 0.262 111 G HA3 0.188 4.148 3.960 -0.000 0.000 0.262 111 G C -0.520 174.401 174.900 0.035 0.000 1.352 111 G CA -0.608 44.542 45.100 0.084 0.000 1.004 111 G HN 0.671 nan 8.290 nan 0.000 0.559 112 K N -1.346 119.048 120.400 -0.010 0.000 2.404 112 K HA 0.256 4.576 4.320 -0.000 0.000 0.194 112 K C -0.737 175.652 176.600 -0.353 0.000 1.023 112 K CA -0.003 56.163 56.287 -0.202 0.000 1.094 112 K CB 0.036 32.340 32.500 -0.326 0.000 0.841 112 K HN 0.343 nan 8.250 nan 0.000 0.523 113 Y N 0.622 120.944 120.300 0.037 0.000 2.419 113 Y HA 0.400 4.950 4.550 -0.000 0.000 0.328 113 Y C -0.111 175.829 175.900 0.067 0.000 1.162 113 Y CA -1.190 56.941 58.100 0.051 0.000 1.174 113 Y CB 1.874 40.355 38.460 0.035 0.000 1.228 113 Y HN -0.310 nan 8.280 nan 0.000 0.473 114 V N 3.357 123.434 119.914 0.271 0.000 2.448 114 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 114 V C -0.832 175.434 176.094 0.286 0.000 1.025 114 V CA -0.856 61.582 62.300 0.231 0.000 0.859 114 V CB 1.532 33.478 31.823 0.206 0.000 0.988 114 V HN 0.503 nan 8.190 nan 0.000 0.431 115 V N 3.473 123.540 119.914 0.255 0.000 2.531 115 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 115 V C -0.378 175.940 176.094 0.373 0.000 1.034 115 V CA -0.474 62.002 62.300 0.294 0.000 0.865 115 V CB 1.820 33.777 31.823 0.222 0.000 0.995 115 V HN 0.971 nan 8.190 nan 0.000 0.424 116 C N 6.195 125.728 119.300 0.388 0.000 2.351 116 C HA 0.923 5.383 4.460 -0.000 0.000 0.326 116 C C -0.286 174.963 174.990 0.432 0.000 1.272 116 C CA -0.809 58.410 59.018 0.336 0.000 1.650 116 C CB -0.174 27.770 27.740 0.341 0.000 2.257 116 C HN 0.860 nan 8.230 nan 0.000 0.505 117 F N 0.117 120.162 119.950 0.158 0.000 2.711 117 F HA 0.693 5.220 4.527 -0.000 0.000 0.313 117 F C -1.191 174.581 175.800 -0.047 0.000 1.141 117 F CA -1.107 56.975 58.000 0.137 0.000 0.941 117 F CB 1.099 40.176 39.000 0.128 0.000 1.349 117 F HN 0.317 nan 8.300 nan 0.000 0.464 118 D N 2.054 122.590 120.400 0.226 0.000 2.454 118 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 118 D C -2.152 174.320 176.300 0.286 0.000 1.129 118 D CA -2.381 51.668 54.000 0.083 0.000 0.877 118 D CB 2.129 43.040 40.800 0.185 0.000 1.082 118 D HN 0.188 nan 8.370 nan 0.000 0.537 119 P HA -0.092 nan 4.420 nan 0.000 0.215 119 P C 0.112 177.550 177.300 0.230 0.000 1.157 119 P CA 0.693 63.991 63.100 0.330 0.000 0.874 119 P CB 0.398 32.262 31.700 0.273 0.000 0.790 120 L N -0.788 120.538 121.223 0.173 0.000 2.573 120 L HA 0.359 4.699 4.340 -0.000 0.000 0.260 120 L C -1.128 175.818 176.870 0.127 0.000 0.997 120 L CA -0.821 54.119 54.840 0.166 0.000 0.890 120 L CB 1.073 43.200 42.059 0.114 0.000 1.179 120 L HN -0.275 nan 8.230 nan 0.000 0.439 121 D N 3.256 123.734 120.400 0.130 0.000 2.255 121 D HA 0.596 5.236 4.640 -0.000 0.000 0.249 121 D C 0.894 177.231 176.300 0.062 0.000 1.078 121 D CA 1.012 55.062 54.000 0.084 0.000 0.896 121 D CB 1.172 42.008 40.800 0.061 0.000 1.194 121 D HN 0.845 nan 8.370 nan 0.000 0.429 122 G N 2.375 111.205 108.800 0.050 0.000 2.288 122 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.205 122 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.205 122 G C 0.968 175.899 174.900 0.051 0.000 1.071 122 G CA 0.458 45.583 45.100 0.040 0.000 0.788 122 G HN 0.759 nan 8.290 nan 0.000 0.491 123 S N -0.273 115.460 115.700 0.056 0.000 2.402 123 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 123 S C 2.634 177.265 174.600 0.052 0.000 1.030 123 S CA 2.254 60.485 58.200 0.052 0.000 1.003 123 S CB -0.476 62.753 63.200 0.048 0.000 0.813 123 S HN 1.938 nan 8.310 nan 0.000 0.477 124 S N 1.793 117.529 115.700 0.060 0.000 2.481 124 S HA 0.084 4.554 4.470 -0.000 0.000 0.231 124 S C 1.478 176.111 174.600 0.054 0.000 0.996 124 S CA 0.530 58.769 58.200 0.064 0.000 0.942 124 S CB -0.524 62.727 63.200 0.086 0.000 0.768 124 S HN 0.538 nan 8.310 nan 0.000 0.520 125 N N 1.040 119.768 118.700 0.047 0.000 2.336 125 N HA 0.324 5.063 4.740 -0.000 0.000 0.189 125 N C 1.305 176.838 175.510 0.038 0.000 1.113 125 N CA 0.214 53.287 53.050 0.039 0.000 0.858 125 N CB -0.069 38.434 38.487 0.026 0.000 0.970 125 N HN 0.504 nan 8.380 nan 0.000 0.471 126 I N 0.864 121.458 120.570 0.041 0.000 2.113 126 I HA -0.235 3.935 4.170 -0.000 0.000 0.238 126 I C 1.415 177.552 176.117 0.034 0.000 1.070 126 I CA 1.231 62.554 61.300 0.039 0.000 1.332 126 I CB -0.200 37.822 38.000 0.038 0.000 1.044 126 I HN -0.074 nan 8.210 nan 0.000 0.402 127 D N 0.682 121.103 120.400 0.034 0.000 2.263 127 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 127 D C 1.888 178.206 176.300 0.030 0.000 0.971 127 D CA 1.272 55.292 54.000 0.033 0.000 0.867 127 D CB -0.167 40.653 40.800 0.034 0.000 0.929 127 D HN 0.535 nan 8.370 nan 0.000 0.492 128 C N -0.752 118.566 119.300 0.031 0.000 2.855 128 C HA 0.444 4.904 4.460 -0.000 0.000 0.279 128 C C 1.385 176.389 174.990 0.025 0.000 1.270 128 C CA -0.600 58.435 59.018 0.027 0.000 1.702 128 C CB -1.307 26.451 27.740 0.030 0.000 1.949 128 C HN 0.329 nan 8.230 nan 0.000 0.618 129 L N -0.713 120.525 121.223 0.026 0.000 4.040 129 L HA -0.157 4.182 4.340 -0.000 0.000 0.410 129 L C 0.377 177.264 176.870 0.027 0.000 1.187 129 L CA -0.095 54.760 54.840 0.025 0.000 0.956 129 L CB -2.324 39.746 42.059 0.019 0.000 2.022 129 L HN 0.408 nan 8.230 nan 0.000 0.897 130 V N 0.008 119.939 119.914 0.028 0.000 3.003 130 V HA 0.179 4.299 4.120 -0.000 0.000 0.305 130 V C 1.320 177.431 176.094 0.028 0.000 1.078 130 V CA 0.107 62.421 62.300 0.023 0.000 1.083 130 V CB 1.774 33.607 31.823 0.017 0.000 1.039 130 V HN 0.339 nan 8.190 nan 0.000 0.481 131 S N 4.413 120.125 115.700 0.019 0.000 2.593 131 S HA 0.208 4.678 4.470 -0.000 0.000 0.300 131 S C -0.107 174.510 174.600 0.028 0.000 1.267 131 S CA 0.215 58.430 58.200 0.024 0.000 1.065 131 S CB -0.396 62.797 63.200 -0.011 0.000 0.807 131 S HN 0.575 nan 8.310 nan 0.000 0.499 132 I N -0.986 119.635 120.570 0.084 0.000 3.343 132 I HA 1.050 5.220 4.170 -0.000 0.000 0.315 132 I C 0.203 176.413 176.117 0.156 0.000 1.153 132 I CA -1.199 60.166 61.300 0.108 0.000 0.952 132 I CB 2.026 40.111 38.000 0.142 0.000 1.287 132 I HN 0.668 nan 8.210 nan 0.000 0.472 133 G N 0.246 109.137 108.800 0.152 0.000 2.561 133 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 133 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 133 G C -1.741 173.262 174.900 0.172 0.000 1.292 133 G CA -0.498 44.606 45.100 0.006 0.000 0.811 133 G HN 0.676 nan 8.290 nan 0.000 0.482 134 T N 0.646 115.261 114.554 0.103 0.000 2.848 134 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 134 T C -0.430 174.410 174.700 0.234 0.000 0.995 134 T CA -0.134 62.108 62.100 0.237 0.000 0.970 134 T CB 1.221 70.280 68.868 0.318 0.000 0.976 134 T HN 0.458 nan 8.240 nan 0.000 0.441 135 I N 3.966 124.689 120.570 0.255 0.000 2.530 135 I HA 0.712 4.882 4.170 -0.000 0.000 0.297 135 I C -0.865 175.442 176.117 0.316 0.000 1.011 135 I CA -1.182 60.236 61.300 0.197 0.000 1.107 135 I CB 1.573 39.653 38.000 0.134 0.000 1.285 135 I HN 0.643 nan 8.210 nan 0.000 0.436 136 F N 2.354 122.401 119.950 0.161 0.000 2.613 136 F HA 0.940 5.467 4.527 -0.000 0.000 0.310 136 F C -0.436 175.408 175.800 0.074 0.000 1.085 136 F CA -1.009 57.081 58.000 0.150 0.000 0.945 136 F CB 1.715 40.758 39.000 0.072 0.000 1.298 136 F HN 0.423 nan 8.300 nan 0.000 0.455 137 G N 2.462 111.427 108.800 0.275 0.000 2.732 137 G HA2 0.654 4.614 3.960 -0.000 0.000 0.295 137 G HA3 0.654 4.614 3.960 -0.000 0.000 0.295 137 G C -1.886 173.041 174.900 0.045 0.000 1.456 137 G CA -0.827 44.300 45.100 0.045 0.000 1.050 137 G HN 0.785 nan 8.290 nan 0.000 0.525 138 I N 1.793 122.283 120.570 -0.134 0.000 2.406 138 I HA 0.418 4.587 4.170 -0.000 0.000 0.290 138 I C -0.917 175.047 176.117 -0.256 0.000 0.999 138 I CA -0.824 60.431 61.300 -0.074 0.000 1.124 138 I CB 1.644 39.628 38.000 -0.026 0.000 1.289 138 I HN 0.380 nan 8.210 nan 0.000 0.441 139 Y N 4.237 124.622 120.300 0.143 0.000 2.549 139 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 139 Y C 0.146 176.145 175.900 0.165 0.000 1.053 139 Y CA -0.830 57.340 58.100 0.116 0.000 1.105 139 Y CB 1.614 40.109 38.460 0.059 0.000 1.258 139 Y HN 0.429 nan 8.280 nan 0.000 0.478 140 R N 2.401 123.036 120.500 0.226 0.000 2.294 140 R HA 0.240 4.580 4.340 -0.000 0.000 0.319 140 R C -0.495 175.775 176.300 -0.051 0.000 0.984 140 R CA -0.848 55.218 56.100 -0.058 0.000 0.861 140 R CB 0.664 30.929 30.300 -0.058 0.000 1.104 140 R HN 0.421 nan 8.270 nan 0.000 0.451 141 K N 3.511 123.828 120.400 -0.139 0.000 2.436 141 K HA -0.051 4.268 4.320 -0.000 0.000 0.282 141 K C 0.019 176.575 176.600 -0.074 0.000 1.044 141 K CA 0.579 56.818 56.287 -0.079 0.000 1.028 141 K CB 0.362 32.809 32.500 -0.089 0.000 0.919 141 K HN 0.903 nan 8.250 nan 0.000 0.474 142 N N 0.882 119.557 118.700 -0.042 0.000 2.513 142 N HA -0.091 4.649 4.740 -0.000 0.000 0.196 142 N C 0.286 175.778 175.510 -0.030 0.000 1.041 142 N CA -0.314 52.717 53.050 -0.032 0.000 0.916 142 N CB -0.347 38.131 38.487 -0.016 0.000 1.172 142 N HN 0.464 nan 8.380 nan 0.000 0.444 143 S N 0.633 116.316 115.700 -0.029 0.000 2.563 143 S HA -0.024 4.446 4.470 -0.000 0.000 0.269 143 S C 1.167 175.752 174.600 -0.025 0.000 1.364 143 S CA 0.396 58.581 58.200 -0.025 0.000 1.010 143 S CB 0.685 63.870 63.200 -0.026 0.000 0.877 143 S HN 0.529 nan 8.310 nan 0.000 0.549 144 T N -2.754 111.788 114.554 -0.020 0.000 3.014 144 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 144 T C 0.014 174.704 174.700 -0.016 0.000 1.060 144 T CA 0.187 62.276 62.100 -0.018 0.000 1.040 144 T CB -0.813 68.046 68.868 -0.014 0.000 0.971 144 T HN 0.808 nan 8.240 nan 0.000 0.497 145 D N 1.864 122.255 120.400 -0.016 0.000 2.361 145 D HA 0.160 4.800 4.640 -0.000 0.000 0.239 145 D C 0.120 176.411 176.300 -0.015 0.000 1.200 145 D CA -0.556 53.435 54.000 -0.014 0.000 0.915 145 D CB 0.308 41.100 40.800 -0.015 0.000 1.170 145 D HN -0.009 nan 8.370 nan 0.000 0.444 146 E N 0.974 121.167 120.200 -0.012 0.000 2.604 146 E HA -0.002 4.348 4.350 -0.000 0.000 0.267 146 E C -1.828 174.764 176.600 -0.014 0.000 0.970 146 E CA -0.772 55.622 56.400 -0.011 0.000 0.956 146 E CB -0.275 29.419 29.700 -0.009 0.000 0.939 146 E HN 0.440 nan 8.360 nan 0.000 0.465 147 P HA -0.024 nan 4.420 nan 0.000 0.268 147 P C -0.556 176.736 177.300 -0.013 0.000 1.204 147 P CA 0.172 63.264 63.100 -0.013 0.000 0.768 147 P CB 0.763 32.458 31.700 -0.008 0.000 0.842 148 S N 0.580 116.269 115.700 -0.017 0.000 2.688 148 S HA 0.229 4.699 4.470 -0.000 0.000 0.275 148 S C 1.098 175.682 174.600 -0.027 0.000 1.175 148 S CA -0.616 57.572 58.200 -0.020 0.000 0.818 148 S CB 1.088 64.275 63.200 -0.022 0.000 1.157 148 S HN 0.476 nan 8.310 nan 0.000 0.482 149 E N 1.197 121.378 120.200 -0.033 0.000 2.204 149 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 149 E C 1.611 178.175 176.600 -0.060 0.000 0.990 149 E CA 1.372 57.744 56.400 -0.047 0.000 0.821 149 E CB -0.588 29.081 29.700 -0.052 0.000 0.750 149 E HN 0.744 nan 8.360 nan 0.000 0.477 150 K N 0.715 121.083 120.400 -0.053 0.000 2.280 150 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 150 K C 1.078 177.630 176.600 -0.079 0.000 1.047 150 K CA 1.597 57.847 56.287 -0.062 0.000 0.942 150 K CB -0.014 32.457 32.500 -0.048 0.000 0.739 150 K HN 0.027 nan 8.250 nan 0.000 0.457 151 D N 1.166 121.526 120.400 -0.067 0.000 2.312 151 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 151 D C 1.386 177.616 176.300 -0.117 0.000 0.964 151 D CA 1.120 55.076 54.000 -0.073 0.000 0.877 151 D CB 0.301 41.078 40.800 -0.039 0.000 0.924 151 D HN 0.486 nan 8.370 nan 0.000 0.515 152 A N -0.082 122.666 122.820 -0.121 0.000 2.348 152 A HA 0.193 4.513 4.320 -0.000 0.000 0.224 152 A C 1.282 178.717 177.584 -0.249 0.000 1.227 152 A CA -0.202 51.736 52.037 -0.166 0.000 0.885 152 A CB 0.035 18.998 19.000 -0.063 0.000 0.933 152 A HN 0.117 nan 8.150 nan 0.000 0.506 153 L N 1.147 122.244 121.223 -0.210 0.000 3.035 153 L HA 0.190 4.530 4.340 -0.000 0.000 0.232 153 L C -0.213 176.528 176.870 -0.215 0.000 1.341 153 L CA -0.087 54.641 54.840 -0.186 0.000 1.177 153 L CB -0.285 41.703 42.059 -0.118 0.000 1.555 153 L HN 0.442 nan 8.230 nan 0.000 0.473 154 Q N 1.417 120.995 119.800 -0.371 0.000 2.226 154 Q HA 0.441 4.781 4.340 -0.000 0.000 0.256 154 Q C -2.304 173.566 176.000 -0.218 0.000 0.962 154 Q CA -2.102 53.517 55.803 -0.307 0.000 0.887 154 Q CB 1.536 30.028 28.738 -0.410 0.000 1.282 154 Q HN 0.019 nan 8.270 nan 0.000 0.449 155 P HA -0.044 nan 4.420 nan 0.000 0.271 155 P C 0.396 177.800 177.300 0.174 0.000 1.218 155 P CA 0.112 63.234 63.100 0.037 0.000 0.780 155 P CB 0.739 32.461 31.700 0.037 0.000 0.901 156 G N 3.645 112.564 108.800 0.199 0.000 2.517 156 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.222 156 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.222 156 G C 1.502 176.544 174.900 0.237 0.000 1.109 156 G CA 0.801 46.059 45.100 0.263 0.000 0.746 156 G HN 0.690 nan 8.290 nan 0.000 0.576 157 R N 0.228 120.846 120.500 0.197 0.000 2.159 157 R HA -0.018 4.322 4.340 -0.000 0.000 0.237 157 R C 1.761 178.175 176.300 0.191 0.000 1.131 157 R CA 1.712 57.920 56.100 0.181 0.000 0.982 157 R CB -0.745 29.627 30.300 0.121 0.000 0.868 157 R HN 0.418 nan 8.270 nan 0.000 0.453 158 N N 0.508 119.348 118.700 0.234 0.000 2.461 158 N HA 0.096 4.836 4.740 -0.000 0.000 0.188 158 N C -0.320 175.280 175.510 0.150 0.000 1.134 158 N CA -0.341 52.851 53.050 0.236 0.000 0.878 158 N CB 0.110 38.769 38.487 0.287 0.000 0.972 158 N HN 0.103 nan 8.380 nan 0.000 0.456 159 L N 1.332 122.510 121.223 -0.075 0.000 2.559 159 L HA -0.078 4.262 4.340 -0.000 0.000 0.282 159 L C 1.374 178.012 176.870 -0.387 0.000 1.232 159 L CA -0.218 54.262 54.840 -0.601 0.000 0.885 159 L CB 0.901 42.413 42.059 -0.913 0.000 1.131 159 L HN -0.004 nan 8.230 nan 0.000 0.498 160 V N 2.498 122.217 119.914 -0.325 0.000 2.825 160 V HA 0.243 4.363 4.120 -0.000 0.000 0.246 160 V C 0.655 176.660 176.094 -0.148 0.000 1.068 160 V CA 1.062 63.296 62.300 -0.110 0.000 1.088 160 V CB 0.109 31.955 31.823 0.037 0.000 0.733 160 V HN 0.855 nan 8.190 nan 0.000 0.468 161 A N -0.679 121.966 122.820 -0.292 0.000 2.577 161 A HA 0.894 5.214 4.320 -0.000 0.000 0.297 161 A C -0.978 176.456 177.584 -0.250 0.000 1.060 161 A CA 0.195 52.127 52.037 -0.174 0.000 0.697 161 A CB 1.479 20.472 19.000 -0.011 0.000 1.281 161 A HN 0.746 nan 8.150 nan 0.000 0.402 162 A N 0.182 122.883 122.820 -0.197 0.000 2.606 162 A HA 1.056 5.376 4.320 -0.000 0.000 0.293 162 A C 0.014 177.324 177.584 -0.458 0.000 1.082 162 A CA 0.143 51.988 52.037 -0.320 0.000 0.685 162 A CB 1.189 19.989 19.000 -0.333 0.000 1.284 162 A HN 2.791 nan 8.150 nan 0.000 0.408 163 G N -1.009 107.172 108.800 -1.033 0.000 2.360 163 G HA2 0.674 4.634 3.960 -0.000 0.000 0.276 163 G HA3 0.674 4.634 3.960 -0.000 0.000 0.276 163 G C -1.384 172.963 174.900 -0.922 0.000 1.256 163 G CA 0.570 45.125 45.100 -0.909 0.000 0.890 163 G HN 2.336 nan 8.290 nan 0.000 0.486 164 Y N -2.733 117.288 120.300 -0.465 0.000 2.713 164 Y HA 0.842 5.392 4.550 -0.000 0.000 0.335 164 Y C -0.532 175.327 175.900 -0.069 0.000 1.222 164 Y CA -1.371 56.611 58.100 -0.198 0.000 1.061 164 Y CB 1.056 39.404 38.460 -0.187 0.000 1.314 164 Y HN 1.615 nan 8.280 nan 0.000 0.453 165 A N 1.938 124.835 122.820 0.129 0.000 2.330 165 A HA 0.697 5.017 4.320 -0.000 0.000 0.313 165 A C -2.088 175.275 177.584 -0.368 0.000 1.124 165 A CA -0.658 51.313 52.037 -0.110 0.000 0.774 165 A CB 1.211 20.143 19.000 -0.112 0.000 1.198 165 A HN 0.962 nan 8.150 nan 0.000 0.465 166 L N 2.907 123.943 121.223 -0.312 0.000 2.272 166 L HA 0.641 4.981 4.340 -0.000 0.000 0.289 166 L C -1.559 175.068 176.870 -0.406 0.000 1.032 166 L CA -0.309 54.304 54.840 -0.378 0.000 0.810 166 L CB 0.481 42.376 42.059 -0.273 0.000 1.205 166 L HN 0.557 nan 8.230 nan 0.000 0.422 167 Y N 5.498 125.809 120.300 0.019 0.000 2.802 167 Y HA 0.638 5.188 4.550 -0.000 0.000 0.330 167 Y C 0.910 176.809 175.900 -0.003 0.000 1.193 167 Y CA -0.279 57.832 58.100 0.018 0.000 1.427 167 Y CB 0.320 38.796 38.460 0.026 0.000 1.357 167 Y HN 0.733 nan 8.280 nan 0.000 0.501 168 G N 0.289 109.127 108.800 0.063 0.000 3.099 168 G HA2 0.189 4.149 3.960 -0.000 0.000 0.151 168 G HA3 0.189 4.149 3.960 -0.000 0.000 0.151 168 G C 1.020 175.946 174.900 0.044 0.000 1.265 168 G CA -0.053 45.067 45.100 0.033 0.000 0.981 168 G HN 0.381 nan 8.290 nan 0.000 0.601 169 S N -0.589 115.129 115.700 0.030 0.000 2.400 169 S HA 0.264 4.734 4.470 -0.000 0.000 0.232 169 S C 1.003 175.624 174.600 0.035 0.000 1.025 169 S CA 1.337 59.556 58.200 0.032 0.000 0.993 169 S CB -0.349 62.870 63.200 0.032 0.000 0.808 169 S HN 1.423 nan 8.310 nan 0.000 0.478 170 A N 0.050 122.892 122.820 0.036 0.000 2.527 170 A HA 0.699 5.019 4.320 -0.000 0.000 0.293 170 A C -0.487 177.127 177.584 0.050 0.000 1.117 170 A CA -0.715 51.346 52.037 0.040 0.000 0.723 170 A CB 1.225 20.245 19.000 0.035 0.000 1.313 170 A HN 0.145 nan 8.150 nan 0.000 0.411 171 T N 1.731 116.330 114.554 0.074 0.000 2.799 171 T HA 0.593 4.943 4.350 -0.000 0.000 0.286 171 T C -0.302 174.472 174.700 0.123 0.000 0.973 171 T CA 0.077 62.245 62.100 0.113 0.000 1.035 171 T CB 0.510 69.502 68.868 0.207 0.000 0.932 171 T HN 0.638 nan 8.240 nan 0.000 0.469 172 M N 4.178 123.824 119.600 0.076 0.000 2.446 172 M HA 0.624 5.104 4.480 -0.000 0.000 0.294 172 M C -2.061 174.261 176.300 0.038 0.000 1.158 172 M CA -0.967 54.396 55.300 0.104 0.000 0.899 172 M CB 2.040 34.628 32.600 -0.020 0.000 1.687 172 M HN 0.551 nan 8.290 nan 0.000 0.455 173 L N 5.049 126.283 121.223 0.020 0.000 2.313 173 L HA 0.738 5.078 4.340 -0.000 0.000 0.283 173 L C -1.705 175.058 176.870 -0.178 0.000 1.013 173 L CA -0.721 53.996 54.840 -0.205 0.000 0.816 173 L CB 1.750 43.429 42.059 -0.633 0.000 1.236 173 L HN 0.588 nan 8.230 nan 0.000 0.419 174 V N 6.028 125.706 119.914 -0.393 0.000 2.378 174 V HA 0.403 4.523 4.120 -0.000 0.000 0.288 174 V C -0.453 175.433 176.094 -0.346 0.000 1.016 174 V CA -0.515 61.529 62.300 -0.427 0.000 0.840 174 V CB 1.607 32.914 31.823 -0.859 0.000 0.994 174 V HN 0.546 nan 8.190 nan 0.000 0.431 175 L N 5.105 126.264 121.223 -0.107 0.000 2.341 175 L HA 0.933 5.273 4.340 -0.000 0.000 0.278 175 L C 0.012 176.900 176.870 0.031 0.000 1.005 175 L CA -0.241 54.588 54.840 -0.018 0.000 0.818 175 L CB 1.570 43.636 42.059 0.013 0.000 1.259 175 L HN 0.715 nan 8.230 nan 0.000 0.418 176 A N 6.556 129.418 122.820 0.070 0.000 2.330 176 A HA 0.886 5.206 4.320 -0.000 0.000 0.313 176 A C -0.714 177.059 177.584 0.316 0.000 1.124 176 A CA -0.571 51.562 52.037 0.160 0.000 0.774 176 A CB 0.958 20.055 19.000 0.162 0.000 1.198 176 A HN 0.783 nan 8.150 nan 0.000 0.465 177 M N 1.562 121.326 119.600 0.272 0.000 2.791 177 M HA 0.295 4.775 4.480 -0.000 0.000 0.286 177 M C 1.251 177.690 176.300 0.231 0.000 1.238 177 M CA -0.715 54.755 55.300 0.284 0.000 0.762 177 M CB 1.474 34.191 32.600 0.195 0.000 1.758 177 M HN 0.447 nan 8.290 nan 0.000 0.447 178 V N 1.512 121.546 119.914 0.199 0.000 2.317 178 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 178 V C 1.098 177.231 176.094 0.066 0.000 1.065 178 V CA 2.269 64.647 62.300 0.129 0.000 1.049 178 V CB -0.406 31.480 31.823 0.104 0.000 0.651 178 V HN 0.737 nan 8.190 nan 0.000 0.450 179 N N 0.593 119.337 118.700 0.073 0.000 2.320 179 N HA 0.387 5.127 4.740 -0.000 0.000 0.237 179 N C 0.244 175.789 175.510 0.058 0.000 1.129 179 N CA 0.923 54.004 53.050 0.052 0.000 0.854 179 N CB 0.784 39.301 38.487 0.049 0.000 1.083 179 N HN 0.691 nan 8.380 nan 0.000 0.504 180 G N -0.898 107.935 108.800 0.053 0.000 2.359 180 G HA2 0.043 4.003 3.960 -0.000 0.000 0.314 180 G HA3 0.043 4.003 3.960 -0.000 0.000 0.314 180 G C -1.853 173.078 174.900 0.052 0.000 1.364 180 G CA -0.834 44.293 45.100 0.044 0.000 0.978 180 G HN -0.065 nan 8.290 nan 0.000 0.615 181 V N 1.048 120.970 119.914 0.014 0.000 2.409 181 V HA 0.619 4.739 4.120 -0.000 0.000 0.291 181 V C -0.249 175.820 176.094 -0.041 0.000 1.020 181 V CA -0.887 61.408 62.300 -0.007 0.000 0.848 181 V CB 1.510 33.313 31.823 -0.034 0.000 0.990 181 V HN 0.692 nan 8.190 nan 0.000 0.430 182 N N 2.632 121.294 118.700 -0.064 0.000 2.258 182 N HA 0.639 5.379 4.740 -0.000 0.000 0.299 182 N C -1.134 174.235 175.510 -0.234 0.000 1.047 182 N CA -0.415 52.498 53.050 -0.229 0.000 0.814 182 N CB 1.813 40.044 38.487 -0.428 0.000 1.413 182 N HN 0.622 nan 8.380 nan 0.000 0.478 183 C N 1.791 120.883 119.300 -0.346 0.000 2.329 183 C HA 0.580 5.040 4.460 -0.000 0.000 0.329 183 C C -0.866 173.916 174.990 -0.347 0.000 1.275 183 C CA -0.839 58.068 59.018 -0.184 0.000 1.726 183 C CB -1.150 26.553 27.740 -0.061 0.000 2.291 183 C HN 0.578 nan 8.230 nan 0.000 0.514 184 F N 2.764 122.649 119.950 -0.108 0.000 2.493 184 F HA 0.551 5.078 4.527 -0.000 0.000 0.329 184 F C 0.166 176.044 175.800 0.129 0.000 1.126 184 F CA -0.879 57.109 58.000 -0.019 0.000 0.937 184 F CB 1.272 40.225 39.000 -0.078 0.000 1.146 184 F HN 0.420 nan 8.300 nan 0.000 0.442 185 M N 4.417 124.181 119.600 0.274 0.000 2.180 185 M HA 0.461 4.941 4.480 -0.000 0.000 0.358 185 M C -1.215 175.218 176.300 0.221 0.000 1.233 185 M CA -0.794 54.636 55.300 0.217 0.000 1.114 185 M CB 0.910 33.573 32.600 0.105 0.000 1.594 185 M HN 0.529 nan 8.290 nan 0.000 0.467 186 L N 5.305 126.595 121.223 0.111 0.000 2.313 186 L HA 0.369 4.709 4.340 -0.000 0.000 0.282 186 L C -0.822 175.948 176.870 -0.167 0.000 1.092 186 L CA 0.378 55.052 54.840 -0.276 0.000 0.831 186 L CB 0.379 42.128 42.059 -0.516 0.000 1.159 186 L HN 0.660 nan 8.230 nan 0.000 0.442 187 D N 7.509 127.807 120.400 -0.171 0.000 2.428 187 D HA 0.257 4.897 4.640 -0.000 0.000 0.221 187 D C -1.789 174.436 176.300 -0.125 0.000 1.123 187 D CA -2.016 51.926 54.000 -0.096 0.000 0.869 187 D CB 1.611 42.379 40.800 -0.053 0.000 1.032 187 D HN 0.441 nan 8.370 nan 0.000 0.506 188 P HA -0.127 nan 4.420 nan 0.000 0.222 188 P C 1.093 178.353 177.300 -0.067 0.000 1.147 188 P CA 0.556 63.600 63.100 -0.093 0.000 0.790 188 P CB 0.325 31.988 31.700 -0.062 0.000 0.780 189 A N 0.815 123.604 122.820 -0.051 0.000 1.972 189 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 189 A C 2.086 179.648 177.584 -0.037 0.000 1.169 189 A CA 1.785 53.800 52.037 -0.036 0.000 0.635 189 A CB -1.194 17.791 19.000 -0.025 0.000 0.810 189 A HN 0.438 nan 8.150 nan 0.000 0.446 190 I N -6.143 114.399 120.570 -0.048 0.000 4.225 190 I HA 0.509 4.679 4.170 -0.000 0.000 0.327 190 I C 0.936 177.018 176.117 -0.058 0.000 1.422 190 I CA 0.235 61.511 61.300 -0.041 0.000 1.150 190 I CB 0.041 38.025 38.000 -0.026 0.000 1.192 190 I HN 0.291 nan 8.210 nan 0.000 0.440 191 G N 2.128 110.871 108.800 -0.094 0.000 2.338 191 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.296 191 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.296 191 G C -0.358 174.458 174.900 -0.141 0.000 1.040 191 G CA 0.725 45.747 45.100 -0.130 0.000 1.004 191 G HN 0.631 nan 8.290 nan 0.000 0.509 192 E N -1.073 119.028 120.200 -0.164 0.000 2.256 192 E HA 0.692 5.042 4.350 -0.000 0.000 0.268 192 E C -0.590 175.933 176.600 -0.129 0.000 0.877 192 E CA -0.948 55.398 56.400 -0.091 0.000 0.757 192 E CB 0.704 30.397 29.700 -0.012 0.000 1.183 192 E HN 0.076 nan 8.360 nan 0.000 0.418 193 F N 3.786 123.754 119.950 0.030 0.000 2.411 193 F HA 0.397 4.924 4.527 -0.000 0.000 0.355 193 F C -0.069 175.822 175.800 0.151 0.000 1.117 193 F CA -0.455 57.586 58.000 0.068 0.000 1.139 193 F CB 0.542 39.540 39.000 -0.004 0.000 1.120 193 F HN 0.337 nan 8.300 nan 0.000 0.493 194 I N 4.715 125.480 120.570 0.326 0.000 2.377 194 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 194 I C -0.528 175.700 176.117 0.185 0.000 0.987 194 I CA -0.790 60.651 61.300 0.234 0.000 1.185 194 I CB 1.346 39.414 38.000 0.113 0.000 1.341 194 I HN 0.307 nan 8.210 nan 0.000 0.455 195 L N 8.271 129.538 121.223 0.073 0.000 2.477 195 L HA 0.205 4.544 4.340 -0.000 0.000 0.272 195 L C 0.759 177.501 176.870 -0.214 0.000 1.157 195 L CA 0.574 55.191 54.840 -0.372 0.000 0.889 195 L CB 0.640 42.459 42.059 -0.399 0.000 1.158 195 L HN 0.583 nan 8.230 nan 0.000 0.473 196 V N -0.288 119.481 119.914 -0.241 0.000 3.502 196 V HA 0.500 4.620 4.120 -0.000 0.000 0.288 196 V C -0.891 175.128 176.094 -0.125 0.000 1.461 196 V CA 0.267 62.495 62.300 -0.120 0.000 1.029 196 V CB 0.008 31.803 31.823 -0.048 0.000 0.843 196 V HN 0.796 nan 8.190 nan 0.000 0.438 197 D N -0.596 119.684 120.400 -0.199 0.000 2.419 197 D HA 0.358 4.998 4.640 -0.000 0.000 0.219 197 D C 0.101 176.278 176.300 -0.206 0.000 1.349 197 D CA -0.446 53.464 54.000 -0.150 0.000 0.964 197 D CB 1.777 42.521 40.800 -0.095 0.000 1.463 197 D HN 0.003 nan 8.370 nan 0.000 0.573 198 R N 0.817 121.227 120.500 -0.150 0.000 2.053 198 R HA -0.000 4.340 4.340 -0.000 0.000 0.174 198 R C 0.128 176.382 176.300 -0.078 0.000 0.971 198 R CA 0.632 56.657 56.100 -0.125 0.000 1.242 198 R CB -0.076 30.197 30.300 -0.045 0.000 0.679 198 R HN 0.345 nan 8.270 nan 0.000 0.567 199 D N 1.133 121.517 120.400 -0.028 0.000 2.608 199 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 199 D C -0.928 175.357 176.300 -0.025 0.000 1.123 199 D CA -0.026 53.967 54.000 -0.011 0.000 1.030 199 D CB -0.077 40.727 40.800 0.007 0.000 1.093 199 D HN -0.012 nan 8.370 nan 0.000 0.497 200 V N 3.746 123.636 119.914 -0.040 0.000 2.694 200 V HA -0.004 4.116 4.120 -0.000 0.000 0.306 200 V C 0.679 176.756 176.094 -0.028 0.000 1.054 200 V CA 0.384 62.661 62.300 -0.038 0.000 1.161 200 V CB 0.614 32.408 31.823 -0.048 0.000 0.916 200 V HN 0.230 nan 8.190 nan 0.000 0.490 201 K N 4.679 125.066 120.400 -0.022 0.000 2.443 201 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 201 K C -0.535 176.059 176.600 -0.010 0.000 0.933 201 K CA -0.716 55.562 56.287 -0.016 0.000 0.792 201 K CB 2.834 35.327 32.500 -0.011 0.000 1.185 201 K HN 0.619 nan 8.250 nan 0.000 0.425 202 I N 2.415 122.982 120.570 -0.005 0.000 2.638 202 I HA 0.070 4.239 4.170 -0.000 0.000 0.286 202 I C 0.568 176.693 176.117 0.013 0.000 1.088 202 I CA -0.280 61.023 61.300 0.005 0.000 1.397 202 I CB 0.673 38.681 38.000 0.012 0.000 1.414 202 I HN 0.493 nan 8.210 nan 0.000 0.566 203 K N 6.568 126.981 120.400 0.022 0.000 2.295 203 K HA 0.166 4.486 4.320 -0.000 0.000 0.270 203 K C 0.371 176.990 176.600 0.032 0.000 1.011 203 K CA -0.735 55.565 56.287 0.022 0.000 0.953 203 K CB 0.714 33.227 32.500 0.021 0.000 0.956 203 K HN 0.434 nan 8.250 nan 0.000 0.477 204 K N 1.054 121.472 120.400 0.029 0.000 2.160 204 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 204 K C 0.307 176.941 176.600 0.057 0.000 1.047 204 K CA 1.491 57.800 56.287 0.037 0.000 0.930 204 K CB -0.222 32.297 32.500 0.031 0.000 0.720 204 K HN 0.712 nan 8.250 nan 0.000 0.450 205 K N -0.571 119.865 120.400 0.059 0.000 2.543 205 K HA 0.356 4.676 4.320 -0.000 0.000 0.255 205 K C -0.602 176.034 176.600 0.061 0.000 0.934 205 K CA -0.392 55.948 56.287 0.089 0.000 0.810 205 K CB 1.887 34.445 32.500 0.097 0.000 1.315 205 K HN 0.048 nan 8.250 nan 0.000 0.433 206 G N 0.036 108.887 108.800 0.086 0.000 2.795 206 G HA2 0.404 4.364 3.960 -0.000 0.000 0.267 206 G HA3 0.404 4.364 3.960 -0.000 0.000 0.267 206 G C -0.309 174.413 174.900 -0.297 0.000 1.362 206 G CA -0.529 44.562 45.100 -0.015 0.000 1.048 206 G HN 0.597 nan 8.290 nan 0.000 0.547 207 S N -1.261 114.165 115.700 -0.457 0.000 2.977 207 S HA 0.497 4.967 4.470 -0.000 0.000 0.250 207 S C -0.218 174.047 174.600 -0.558 0.000 1.005 207 S CA -0.358 57.237 58.200 -1.008 0.000 1.081 207 S CB -0.369 62.517 63.200 -0.523 0.000 1.018 207 S HN 0.385 nan 8.310 nan 0.000 0.539 208 I N 2.355 122.861 120.570 -0.108 0.000 2.607 208 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 208 I C -1.412 174.988 176.117 0.471 0.000 1.129 208 I CA -1.185 60.246 61.300 0.219 0.000 1.042 208 I CB 2.277 40.359 38.000 0.137 0.000 1.242 208 I HN 0.409 nan 8.210 nan 0.000 0.421 209 Y N 3.517 124.007 120.300 0.317 0.000 2.429 209 Y HA 0.785 5.335 4.550 -0.000 0.000 0.342 209 Y C -0.590 175.437 175.900 0.213 0.000 1.004 209 Y CA -1.377 56.882 58.100 0.266 0.000 1.075 209 Y CB 1.793 40.362 38.460 0.183 0.000 1.214 209 Y HN 0.403 nan 8.280 nan 0.000 0.455 210 S N 5.981 121.795 115.700 0.191 0.000 2.659 210 S HA 0.793 5.262 4.470 -0.000 0.000 0.312 210 S C -1.310 173.366 174.600 0.126 0.000 1.114 210 S CA -0.535 57.776 58.200 0.186 0.000 1.063 210 S CB 0.077 63.522 63.200 0.408 0.000 0.996 210 S HN 0.861 nan 8.310 nan 0.000 0.478 211 I N 3.797 124.364 120.570 -0.005 0.000 2.842 211 I HA 0.345 4.515 4.170 -0.000 0.000 0.296 211 I C -1.572 174.123 176.117 -0.702 0.000 1.538 211 I CA -0.674 60.447 61.300 -0.299 0.000 0.994 211 I CB 1.786 39.686 38.000 -0.166 0.000 1.372 211 I HN 0.570 nan 8.210 nan 0.000 0.478 212 N N 4.958 123.119 118.700 -0.898 0.000 2.482 212 N HA 0.148 4.888 4.740 -0.000 0.000 0.242 212 N C 0.276 175.749 175.510 -0.062 0.000 1.100 212 N CA 0.172 52.809 53.050 -0.689 0.000 0.946 212 N CB 0.653 38.913 38.487 -0.379 0.000 1.227 212 N HN 0.582 nan 8.380 nan 0.000 0.508 213 E N 1.502 121.684 120.200 -0.031 0.000 2.515 213 E HA -0.066 4.284 4.350 -0.000 0.000 0.201 213 E C 1.440 177.991 176.600 -0.082 0.000 1.071 213 E CA 0.161 56.637 56.400 0.126 0.000 0.880 213 E CB 0.153 29.933 29.700 0.132 0.000 0.828 213 E HN 0.685 nan 8.360 nan 0.000 0.540 214 G N 0.519 109.190 108.800 -0.214 0.000 2.448 214 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 214 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 214 G C 0.809 175.365 174.900 -0.573 0.000 1.127 214 G CA 0.348 45.212 45.100 -0.393 0.000 0.766 214 G HN 0.297 nan 8.290 nan 0.000 0.552 215 Y N 0.821 120.861 120.300 -0.434 0.000 2.537 215 Y HA 0.493 5.043 4.550 -0.000 0.000 0.303 215 Y C 2.369 177.501 175.900 -1.281 0.000 1.176 215 Y CA -0.443 57.255 58.100 -0.671 0.000 1.273 215 Y CB -0.100 38.026 38.460 -0.557 0.000 1.110 215 Y HN 0.208 nan 8.280 nan 0.000 0.518 216 A N 1.005 123.312 122.820 -0.855 0.000 1.903 216 A HA -0.311 4.008 4.320 -0.000 0.000 0.219 216 A C 2.279 179.628 177.584 -0.391 0.000 1.191 216 A CA 2.083 53.743 52.037 -0.628 0.000 0.638 216 A CB -0.437 18.468 19.000 -0.158 0.000 0.823 216 A HN 0.495 nan 8.150 nan 0.000 0.451 217 K N -0.650 119.586 120.400 -0.273 0.000 2.360 217 K HA -0.146 4.174 4.320 -0.000 0.000 0.201 217 K C 0.912 177.441 176.600 -0.118 0.000 1.046 217 K CA 1.460 57.662 56.287 -0.142 0.000 0.945 217 K CB 0.022 32.458 32.500 -0.108 0.000 0.750 217 K HN 0.507 nan 8.250 nan 0.000 0.464 218 E N -0.256 119.823 120.200 -0.202 0.000 2.460 218 E HA 0.037 4.386 4.350 -0.000 0.000 0.200 218 E C -0.089 176.529 176.600 0.029 0.000 1.011 218 E CA -0.058 56.295 56.400 -0.079 0.000 0.912 218 E CB 0.099 29.776 29.700 -0.039 0.000 0.953 218 E HN 0.070 nan 8.360 nan 0.000 0.494 219 F N 3.456 123.423 119.950 0.029 0.000 2.553 219 F HA 0.038 4.565 4.527 -0.000 0.000 0.356 219 F C 1.219 177.018 175.800 -0.001 0.000 1.142 219 F CA -1.349 56.654 58.000 0.004 0.000 1.322 219 F CB -0.010 38.985 39.000 -0.009 0.000 1.126 219 F HN -0.101 nan 8.300 nan 0.000 0.599 220 D N 2.511 123.034 120.400 0.205 0.000 2.358 220 D HA 0.194 4.834 4.640 -0.000 0.000 0.244 220 D C -2.198 174.111 176.300 0.015 0.000 1.163 220 D CA -1.773 52.281 54.000 0.090 0.000 0.945 220 D CB 0.170 41.017 40.800 0.079 0.000 1.152 220 D HN 0.135 nan 8.370 nan 0.000 0.451 221 P HA -0.178 nan 4.420 nan 0.000 0.216 221 P C 1.104 178.263 177.300 -0.235 0.000 1.150 221 P CA 2.477 65.584 63.100 0.011 0.000 0.843 221 P CB -0.018 31.808 31.700 0.210 0.000 0.787 222 A N -0.873 121.587 122.820 -0.600 0.000 1.841 222 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 222 A C 2.103 179.362 177.584 -0.541 0.000 1.195 222 A CA 1.537 53.017 52.037 -0.928 0.000 0.611 222 A CB -1.597 16.414 19.000 -1.649 0.000 0.835 222 A HN 0.038 nan 8.150 nan 0.000 0.443 223 I N 0.333 120.633 120.570 -0.451 0.000 2.151 223 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 223 I C 2.629 178.634 176.117 -0.186 0.000 1.080 223 I CA 2.216 63.325 61.300 -0.319 0.000 1.339 223 I CB -0.870 36.858 38.000 -0.453 0.000 1.039 223 I HN 0.321 nan 8.210 nan 0.000 0.409 224 T N -0.416 114.080 114.554 -0.097 0.000 2.699 224 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 224 T C 1.901 176.587 174.700 -0.023 0.000 1.036 224 T CA 1.783 63.888 62.100 0.010 0.000 1.147 224 T CB -0.266 68.643 68.868 0.068 0.000 0.862 224 T HN 0.466 nan 8.240 nan 0.000 0.446 225 E N -0.502 119.671 120.200 -0.045 0.000 2.072 225 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 225 E C 2.030 178.596 176.600 -0.056 0.000 0.982 225 E CA 0.696 57.081 56.400 -0.025 0.000 0.803 225 E CB -0.169 29.544 29.700 0.023 0.000 0.755 225 E HN 0.599 nan 8.360 nan 0.000 0.453 226 Y N 1.361 121.538 120.300 -0.205 0.000 2.128 226 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 226 Y C 1.955 177.691 175.900 -0.273 0.000 1.154 226 Y CA 1.791 59.752 58.100 -0.233 0.000 1.149 226 Y CB -0.232 38.074 38.460 -0.256 0.000 0.976 226 Y HN 0.031 nan 8.280 nan 0.000 0.505 227 I N -0.083 120.320 120.570 -0.278 0.000 2.286 227 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 227 I C 2.406 178.309 176.117 -0.357 0.000 1.115 227 I CA 1.199 62.247 61.300 -0.420 0.000 1.392 227 I CB -0.496 37.392 38.000 -0.185 0.000 1.065 227 I HN 0.310 nan 8.210 nan 0.000 0.418 228 Q N 0.783 120.480 119.800 -0.171 0.000 2.096 228 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 228 Q C 2.341 178.295 176.000 -0.076 0.000 0.982 228 Q CA 1.595 57.380 55.803 -0.030 0.000 0.850 228 Q CB -0.252 28.481 28.738 -0.008 0.000 0.901 228 Q HN 0.536 nan 8.270 nan 0.000 0.422 229 R N 0.180 120.540 120.500 -0.234 0.000 2.092 229 R HA -0.070 4.269 4.340 -0.000 0.000 0.231 229 R C 2.107 178.168 176.300 -0.397 0.000 1.119 229 R CA 0.735 56.672 56.100 -0.271 0.000 0.970 229 R CB 0.017 30.124 30.300 -0.323 0.000 0.864 229 R HN 0.031 nan 8.270 nan 0.000 0.440 230 K N 0.905 120.919 120.400 -0.644 0.000 2.155 230 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 230 K C 1.727 178.074 176.600 -0.421 0.000 1.052 230 K CA 1.289 57.149 56.287 -0.712 0.000 0.948 230 K CB 0.074 31.892 32.500 -1.136 0.000 0.728 230 K HN 0.220 nan 8.250 nan 0.000 0.448 231 K N -0.813 119.346 120.400 -0.402 0.000 2.202 231 K HA 0.107 4.427 4.320 -0.000 0.000 0.201 231 K C 0.129 176.303 176.600 -0.709 0.000 1.051 231 K CA 0.458 56.450 56.287 -0.492 0.000 0.977 231 K CB 0.306 32.492 32.500 -0.523 0.000 0.792 231 K HN -0.042 nan 8.250 nan 0.000 0.469 232 F N 1.691 121.572 119.950 -0.115 0.000 2.449 232 F HA 0.302 4.829 4.527 -0.000 0.000 0.329 232 F C -2.549 173.197 175.800 -0.090 0.000 1.245 232 F CA -2.745 55.208 58.000 -0.079 0.000 1.193 232 F CB 0.831 39.791 39.000 -0.067 0.000 1.425 232 F HN -0.287 nan 8.300 nan 0.000 0.544 233 P HA 0.028 nan 4.420 nan 0.000 0.260 233 P C -1.953 175.361 177.300 0.022 0.000 1.185 233 P CA -0.672 62.419 63.100 -0.016 0.000 0.763 233 P CB 0.595 32.287 31.700 -0.013 0.000 0.776 234 P HA -0.189 nan 4.420 nan 0.000 0.215 234 P C 0.858 178.166 177.300 0.013 0.000 1.153 234 P CA 1.479 64.587 63.100 0.013 0.000 0.853 234 P CB -0.135 31.564 31.700 -0.002 0.000 0.788 235 D N -2.076 118.330 120.400 0.010 0.000 2.352 235 D HA -0.087 4.553 4.640 -0.000 0.000 0.232 235 D C 0.133 176.443 176.300 0.017 0.000 1.055 235 D CA 0.081 54.089 54.000 0.013 0.000 0.891 235 D CB -1.261 39.547 40.800 0.014 0.000 0.897 235 D HN 0.018 nan 8.370 nan 0.000 0.529 236 N N -0.144 118.569 118.700 0.021 0.000 2.741 236 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 236 N C -0.284 175.239 175.510 0.020 0.000 1.115 236 N CA 1.049 54.114 53.050 0.024 0.000 0.724 236 N CB -1.816 36.684 38.487 0.023 0.000 1.090 236 N HN 0.583 nan 8.380 nan 0.000 0.558 237 S N -0.823 114.890 115.700 0.022 0.000 2.652 237 S HA 0.676 5.146 4.470 -0.000 0.000 0.267 237 S C 0.756 175.372 174.600 0.027 0.000 1.201 237 S CA -0.244 57.972 58.200 0.027 0.000 0.996 237 S CB 1.411 64.636 63.200 0.041 0.000 1.054 237 S HN 0.441 nan 8.310 nan 0.000 0.561 238 A N 1.438 124.276 122.820 0.030 0.000 2.488 238 A HA 0.535 4.854 4.320 -0.000 0.000 0.249 238 A C -2.317 175.302 177.584 0.059 0.000 1.083 238 A CA -1.217 50.834 52.037 0.024 0.000 0.768 238 A CB -1.102 17.902 19.000 0.007 0.000 1.017 238 A HN 0.650 nan 8.150 nan 0.000 0.496 239 P HA 0.180 nan 4.420 nan 0.000 0.271 239 P C -0.619 176.787 177.300 0.177 0.000 1.218 239 P CA 0.092 63.221 63.100 0.048 0.000 0.780 239 P CB 0.197 31.859 31.700 -0.063 0.000 0.901 240 Y N 0.660 120.945 120.300 -0.024 0.000 2.357 240 Y HA 0.374 4.924 4.550 -0.000 0.000 0.340 240 Y C 1.615 177.606 175.900 0.152 0.000 1.260 240 Y CA 0.194 58.342 58.100 0.080 0.000 1.425 240 Y CB -0.142 38.403 38.460 0.142 0.000 1.326 240 Y HN 0.374 nan 8.280 nan 0.000 0.580 241 G N 0.212 109.146 108.800 0.224 0.000 2.451 241 G HA2 0.572 4.532 3.960 -0.000 0.000 0.303 241 G HA3 0.572 4.532 3.960 -0.000 0.000 0.303 241 G C -1.206 173.756 174.900 0.103 0.000 1.166 241 G CA -0.401 44.781 45.100 0.138 0.000 0.884 241 G HN 0.797 nan 8.290 nan 0.000 0.514 242 A N 1.386 124.175 122.820 -0.051 0.000 2.324 242 A HA 0.911 5.231 4.320 -0.000 0.000 0.330 242 A C -0.085 177.405 177.584 -0.157 0.000 1.165 242 A CA -0.733 51.081 52.037 -0.372 0.000 0.813 242 A CB 1.224 19.949 19.000 -0.458 0.000 1.197 242 A HN 0.532 nan 8.150 nan 0.000 0.484 243 R N 0.572 120.989 120.500 -0.138 0.000 2.515 243 R HA 0.338 4.678 4.340 -0.000 0.000 0.278 243 R C -2.417 173.968 176.300 0.141 0.000 1.107 243 R CA -0.385 55.727 56.100 0.021 0.000 0.945 243 R CB 1.529 31.859 30.300 0.051 0.000 1.219 243 R HN 0.788 nan 8.270 nan 0.000 0.434 244 Y N 2.491 122.796 120.300 0.008 0.000 2.325 244 Y HA 0.161 4.711 4.550 -0.000 0.000 0.336 244 Y C 0.462 176.407 175.900 0.075 0.000 1.130 244 Y CA -0.411 57.729 58.100 0.067 0.000 1.264 244 Y CB 0.955 39.448 38.460 0.055 0.000 1.128 244 Y HN 0.328 nan 8.280 nan 0.000 0.469 245 V N 3.258 123.057 119.914 -0.190 0.000 2.379 245 V HA 0.015 4.135 4.120 -0.000 0.000 0.245 245 V C 1.777 177.735 176.094 -0.227 0.000 1.044 245 V CA 2.260 64.469 62.300 -0.152 0.000 1.036 245 V CB -0.743 31.006 31.823 -0.123 0.000 0.664 245 V HN 1.181 nan 8.190 nan 0.000 0.453 246 G N -0.721 107.776 108.800 -0.507 0.000 2.211 246 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.201 246 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.201 246 G C 0.292 175.108 174.900 -0.140 0.000 0.997 246 G CA 0.123 45.031 45.100 -0.320 0.000 0.652 246 G HN 0.493 nan 8.290 nan 0.000 0.500 247 S N 0.743 116.350 115.700 -0.156 0.000 2.530 247 S HA 0.561 5.031 4.470 -0.000 0.000 0.322 247 S C 1.110 175.611 174.600 -0.166 0.000 1.085 247 S CA 0.070 58.211 58.200 -0.099 0.000 1.096 247 S CB 1.512 64.665 63.200 -0.078 0.000 0.988 247 S HN 0.385 nan 8.310 nan 0.000 0.466 248 M N 3.846 123.365 119.600 -0.135 0.000 2.073 248 M HA -0.119 4.361 4.480 -0.000 0.000 0.258 248 M C 1.992 178.032 176.300 -0.433 0.000 1.070 248 M CA 2.087 57.214 55.300 -0.288 0.000 1.103 248 M CB -0.325 32.178 32.600 -0.163 0.000 1.321 248 M HN 0.577 nan 8.290 nan 0.000 0.405 249 V N 0.626 120.336 119.914 -0.341 0.000 2.380 249 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 249 V C 2.324 178.157 176.094 -0.435 0.000 1.063 249 V CA 2.370 64.387 62.300 -0.472 0.000 1.055 249 V CB -0.836 30.776 31.823 -0.351 0.000 0.657 249 V HN 0.639 nan 8.190 nan 0.000 0.455 250 A N -0.847 121.801 122.820 -0.286 0.000 1.897 250 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 250 A C 2.025 179.483 177.584 -0.211 0.000 1.181 250 A CA 1.639 53.554 52.037 -0.203 0.000 0.620 250 A CB -0.658 18.259 19.000 -0.139 0.000 0.821 250 A HN 0.623 nan 8.150 nan 0.000 0.443 251 D N -0.204 120.030 120.400 -0.276 0.000 2.144 251 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 251 D C 2.063 178.165 176.300 -0.330 0.000 0.978 251 D CA 1.331 55.184 54.000 -0.245 0.000 0.833 251 D CB -0.163 40.530 40.800 -0.180 0.000 0.961 251 D HN 0.220 nan 8.370 nan 0.000 0.470 252 V N 0.632 120.228 119.914 -0.529 0.000 2.427 252 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 252 V C 2.309 178.256 176.094 -0.245 0.000 1.051 252 V CA 1.532 63.566 62.300 -0.442 0.000 1.048 252 V CB -0.511 30.991 31.823 -0.534 0.000 0.666 252 V HN 0.206 nan 8.190 nan 0.000 0.456 253 H N 0.669 119.531 119.070 -0.347 0.000 2.321 253 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 253 H C 2.475 177.696 175.328 -0.178 0.000 1.087 253 H CA 2.152 58.094 56.048 -0.177 0.000 1.319 253 H CB -0.129 29.543 29.762 -0.150 0.000 1.379 253 H HN 0.165 nan 8.280 nan 0.000 0.501 254 R N -0.266 120.080 120.500 -0.257 0.000 2.127 254 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 254 R C 1.670 177.797 176.300 -0.287 0.000 1.134 254 R CA 1.815 57.656 56.100 -0.432 0.000 0.975 254 R CB -0.372 29.730 30.300 -0.330 0.000 0.865 254 R HN 0.403 nan 8.270 nan 0.000 0.447 255 T N 1.820 116.286 114.554 -0.146 0.000 2.777 255 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 255 T C 1.704 176.377 174.700 -0.046 0.000 1.040 255 T CA 1.214 63.296 62.100 -0.031 0.000 1.141 255 T CB -0.218 68.664 68.868 0.022 0.000 0.868 255 T HN 0.169 nan 8.240 nan 0.000 0.444 256 L N 1.169 122.326 121.223 -0.110 0.000 2.046 256 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 256 L C 2.350 179.152 176.870 -0.113 0.000 1.077 256 L CA 1.584 56.368 54.840 -0.093 0.000 0.747 256 L CB -0.611 41.395 42.059 -0.088 0.000 0.896 256 L HN 0.071 nan 8.230 nan 0.000 0.432 257 V N -1.426 118.353 119.914 -0.225 0.000 2.346 257 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 257 V C 2.091 178.265 176.094 0.133 0.000 1.037 257 V CA 1.797 64.020 62.300 -0.128 0.000 1.029 257 V CB -0.645 30.997 31.823 -0.302 0.000 0.663 257 V HN 0.466 nan 8.190 nan 0.000 0.454 258 Y N 0.030 120.284 120.300 -0.077 0.000 2.510 258 Y HA 0.426 4.976 4.550 -0.000 0.000 0.273 258 Y C 1.554 177.436 175.900 -0.030 0.000 1.119 258 Y CA 0.039 58.112 58.100 -0.045 0.000 1.286 258 Y CB 0.487 38.926 38.460 -0.034 0.000 1.061 258 Y HN 0.452 nan 8.280 nan 0.000 0.542 259 G N 0.348 109.226 108.800 0.131 0.000 2.757 259 G HA2 0.179 4.139 3.960 -0.000 0.000 0.638 259 G HA3 0.179 4.139 3.960 -0.000 0.000 0.638 259 G C -0.043 174.928 174.900 0.119 0.000 1.344 259 G CA -0.567 44.589 45.100 0.093 0.000 0.855 259 G HN 0.978 nan 8.290 nan 0.000 0.537 260 G N -1.370 107.511 108.800 0.135 0.000 2.384 260 G HA2 0.423 4.383 3.960 -0.000 0.000 0.204 260 G HA3 0.423 4.383 3.960 -0.000 0.000 0.204 260 G C -0.511 174.532 174.900 0.237 0.000 1.237 260 G CA 0.151 45.375 45.100 0.207 0.000 1.060 260 G HN 2.242 nan 8.290 nan 0.000 0.514 261 I N -0.560 120.191 120.570 0.302 0.000 2.686 261 I HA 0.770 4.940 4.170 -0.000 0.000 0.295 261 I C -1.384 174.922 176.117 0.316 0.000 1.114 261 I CA -1.302 60.164 61.300 0.276 0.000 1.038 261 I CB 1.817 39.973 38.000 0.259 0.000 1.238 261 I HN 0.785 nan 8.210 nan 0.000 0.420 262 F N 8.151 128.177 119.950 0.128 0.000 2.482 262 F HA 0.732 5.259 4.527 -0.000 0.000 0.331 262 F C -1.369 174.503 175.800 0.120 0.000 1.115 262 F CA -0.611 57.469 58.000 0.133 0.000 0.955 262 F CB 1.592 40.652 39.000 0.099 0.000 1.136 262 F HN 0.280 nan 8.300 nan 0.000 0.452 263 M N 6.805 125.981 119.600 -0.707 0.000 2.326 263 M HA 0.309 4.789 4.480 -0.000 0.000 0.292 263 M C -1.976 173.973 176.300 -0.585 0.000 1.081 263 M CA -0.687 54.297 55.300 -0.527 0.000 0.919 263 M CB 2.510 34.944 32.600 -0.276 0.000 1.634 263 M HN 0.627 nan 8.290 nan 0.000 0.451 264 Y N 4.357 124.422 120.300 -0.392 0.000 2.544 264 Y HA 0.417 4.967 4.550 -0.000 0.000 0.347 264 Y C -2.670 173.159 175.900 -0.118 0.000 1.089 264 Y CA -1.900 56.076 58.100 -0.207 0.000 1.230 264 Y CB 0.965 39.367 38.460 -0.097 0.000 1.101 264 Y HN 0.356 nan 8.280 nan 0.000 0.641 265 P HA 0.383 nan 4.420 nan 0.000 0.279 265 P C -0.731 176.638 177.300 0.114 0.000 1.282 265 P CA -0.437 62.684 63.100 0.034 0.000 0.788 265 P CB 1.269 32.941 31.700 -0.046 0.000 1.139 266 A N 1.392 124.269 122.820 0.095 0.000 2.366 266 A HA 0.389 4.709 4.320 -0.000 0.000 0.272 266 A C 0.520 178.163 177.584 0.099 0.000 1.135 266 A CA -0.521 51.571 52.037 0.092 0.000 0.804 266 A CB -0.481 18.555 19.000 0.061 0.000 1.064 266 A HN 0.700 nan 8.150 nan 0.000 0.499 267 N N 1.937 120.674 118.700 0.061 0.000 2.457 267 N HA 0.286 5.026 4.740 -0.000 0.000 0.290 267 N C 0.168 175.702 175.510 0.040 0.000 1.232 267 N CA -0.803 52.276 53.050 0.049 0.000 0.852 267 N CB 1.200 39.659 38.487 -0.047 0.000 1.313 267 N HN 0.525 nan 8.380 nan 0.000 0.522 268 K N 0.708 121.136 120.400 0.045 0.000 2.015 268 K HA -0.244 4.076 4.320 -0.000 0.000 0.220 268 K C 1.586 178.211 176.600 0.041 0.000 1.055 268 K CA 1.904 58.216 56.287 0.042 0.000 0.951 268 K CB -0.227 32.296 32.500 0.039 0.000 0.725 268 K HN 0.555 nan 8.250 nan 0.000 0.449 269 K N 0.564 120.995 120.400 0.052 0.000 2.442 269 K HA -0.058 4.262 4.320 -0.000 0.000 0.198 269 K C -0.189 176.435 176.600 0.039 0.000 1.044 269 K CA 0.819 57.138 56.287 0.054 0.000 0.948 269 K CB 0.199 32.752 32.500 0.088 0.000 0.762 269 K HN -0.015 nan 8.250 nan 0.000 0.472 270 S N 1.019 116.735 115.700 0.028 0.000 2.204 270 S HA 0.177 4.647 4.470 -0.000 0.000 0.147 270 S C -2.137 172.481 174.600 0.031 0.000 1.711 270 S CA -0.997 57.218 58.200 0.025 0.000 1.274 270 S CB 1.570 64.787 63.200 0.028 0.000 1.257 270 S HN 0.168 nan 8.310 nan 0.000 0.404 271 P HA -0.095 nan 4.420 nan 0.000 0.219 271 P C 0.307 177.620 177.300 0.023 0.000 1.146 271 P CA 1.145 64.262 63.100 0.028 0.000 0.808 271 P CB 0.166 31.880 31.700 0.023 0.000 0.779 272 K N -0.456 119.953 120.400 0.014 0.000 2.514 272 K HA 0.458 4.778 4.320 -0.000 0.000 0.207 272 K C 0.821 177.422 176.600 0.001 0.000 1.035 272 K CA 0.262 56.550 56.287 0.003 0.000 1.113 272 K CB 0.309 32.805 32.500 -0.007 0.000 0.846 272 K HN 0.201 nan 8.250 nan 0.000 0.491 273 G N 0.895 109.711 108.800 0.026 0.000 2.760 273 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 273 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 273 G C 0.183 175.063 174.900 -0.034 0.000 1.359 273 G CA 0.048 45.175 45.100 0.045 0.000 0.861 273 G HN 0.213 nan 8.290 nan 0.000 0.541 274 K N -1.095 119.187 120.400 -0.197 0.000 2.344 274 K HA 0.320 4.639 4.320 -0.000 0.000 0.200 274 K C 1.314 177.729 176.600 -0.308 0.000 1.132 274 K CA -0.181 55.921 56.287 -0.308 0.000 0.935 274 K CB -0.014 32.151 32.500 -0.557 0.000 1.089 274 K HN 0.509 nan 8.250 nan 0.000 0.496 275 L N 3.732 124.715 121.223 -0.400 0.000 2.485 275 L HA 0.095 4.435 4.340 -0.000 0.000 0.275 275 L C 0.276 177.043 176.870 -0.172 0.000 1.207 275 L CA -0.369 54.328 54.840 -0.238 0.000 0.855 275 L CB 0.260 42.217 42.059 -0.170 0.000 1.114 275 L HN 0.163 nan 8.230 nan 0.000 0.485 276 R N 2.751 123.132 120.500 -0.198 0.000 2.390 276 R HA 0.152 4.491 4.340 -0.000 0.000 0.291 276 R C 0.936 177.036 176.300 -0.334 0.000 1.070 276 R CA -0.364 55.538 56.100 -0.331 0.000 1.014 276 R CB 1.057 30.953 30.300 -0.674 0.000 1.007 276 R HN 0.705 nan 8.270 nan 0.000 0.466 277 L N 2.915 123.980 121.223 -0.262 0.000 1.976 277 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 277 L C 1.938 178.707 176.870 -0.169 0.000 1.071 277 L CA 1.600 56.340 54.840 -0.167 0.000 0.746 277 L CB -0.117 41.876 42.059 -0.111 0.000 0.890 277 L HN 0.576 nan 8.230 nan 0.000 0.432 278 L N -0.549 120.534 121.223 -0.234 0.000 2.017 278 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 278 L C 1.966 178.838 176.870 0.002 0.000 1.073 278 L CA 1.686 56.472 54.840 -0.091 0.000 0.745 278 L CB -0.795 41.242 42.059 -0.036 0.000 0.894 278 L HN 0.504 nan 8.230 nan 0.000 0.432 279 Y N -2.759 117.571 120.300 0.050 0.000 2.660 279 Y HA 0.434 4.984 4.550 -0.000 0.000 0.254 279 Y C 1.171 177.097 175.900 0.043 0.000 1.176 279 Y CA -0.646 57.487 58.100 0.057 0.000 1.195 279 Y CB -0.312 38.166 38.460 0.029 0.000 1.190 279 Y HN 0.075 nan 8.280 nan 0.000 0.535 280 E N -0.794 119.385 120.200 -0.035 0.000 3.701 280 E HA 0.071 4.421 4.350 -0.000 0.000 0.206 280 E C 1.262 177.855 176.600 -0.012 0.000 1.229 280 E CA 0.662 57.063 56.400 0.003 0.000 1.573 280 E CB -0.278 29.405 29.700 -0.029 0.000 1.449 280 E HN 0.310 nan 8.360 nan 0.000 0.618 281 C N 1.858 121.133 119.300 -0.041 0.000 2.473 281 C HA -0.021 4.439 4.460 -0.000 0.000 0.279 281 C C 2.434 177.441 174.990 0.027 0.000 1.250 281 C CA 0.745 59.763 59.018 -0.001 0.000 1.713 281 C CB -1.043 26.685 27.740 -0.020 0.000 2.066 281 C HN 0.433 nan 8.230 nan 0.000 0.474 282 N N 1.164 119.881 118.700 0.028 0.000 2.069 282 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 282 N C -0.633 174.925 175.510 0.081 0.000 1.031 282 N CA 1.758 54.851 53.050 0.072 0.000 0.852 282 N CB -1.702 36.847 38.487 0.103 0.000 1.018 282 N HN 0.383 nan 8.380 nan 0.000 0.423 283 P HA -0.052 nan 4.420 nan 0.000 0.216 283 P C 1.517 178.859 177.300 0.069 0.000 1.153 283 P CA 1.173 64.281 63.100 0.014 0.000 0.848 283 P CB 0.063 31.742 31.700 -0.034 0.000 0.787 284 M N -1.163 118.470 119.600 0.056 0.000 2.229 284 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 284 M C 2.063 178.409 176.300 0.076 0.000 1.063 284 M CA 1.457 56.792 55.300 0.058 0.000 1.114 284 M CB -1.936 30.660 32.600 -0.006 0.000 1.387 284 M HN -0.111 nan 8.290 nan 0.000 0.420 285 A N -1.055 121.816 122.820 0.085 0.000 1.930 285 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 285 A C 2.167 179.806 177.584 0.092 0.000 1.175 285 A CA 1.123 53.209 52.037 0.081 0.000 0.627 285 A CB -1.017 18.031 19.000 0.079 0.000 0.815 285 A HN 0.478 nan 8.150 nan 0.000 0.443 286 Y N 0.389 120.689 120.300 0.000 0.000 2.200 286 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 286 Y C 2.355 178.248 175.900 -0.011 0.000 1.137 286 Y CA 1.942 60.036 58.100 -0.010 0.000 1.163 286 Y CB -0.155 38.285 38.460 -0.033 0.000 0.988 286 Y HN 0.072 nan 8.280 nan 0.000 0.518 287 V N 0.143 120.126 119.914 0.114 0.000 2.343 287 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 287 V C 2.391 178.472 176.094 -0.022 0.000 1.051 287 V CA 1.931 64.253 62.300 0.037 0.000 1.036 287 V CB -0.582 31.302 31.823 0.102 0.000 0.654 287 V HN 0.453 nan 8.190 nan 0.000 0.451 288 M N -0.633 118.969 119.600 0.003 0.000 2.086 288 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 288 M C 2.215 178.489 176.300 -0.044 0.000 1.067 288 M CA 1.698 56.995 55.300 -0.005 0.000 1.116 288 M CB -1.062 31.552 32.600 0.023 0.000 1.348 288 M HN 0.443 nan 8.290 nan 0.000 0.407 289 E N -0.236 119.917 120.200 -0.079 0.000 2.072 289 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 289 E C 1.899 178.415 176.600 -0.140 0.000 0.985 289 E CA 0.764 57.103 56.400 -0.100 0.000 0.801 289 E CB 0.003 29.637 29.700 -0.110 0.000 0.750 289 E HN 0.303 nan 8.360 nan 0.000 0.452 290 K N 0.184 120.446 120.400 -0.229 0.000 2.360 290 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 290 K C 1.494 178.030 176.600 -0.107 0.000 1.046 290 K CA 0.691 56.851 56.287 -0.211 0.000 0.945 290 K CB 0.054 32.373 32.500 -0.301 0.000 0.750 290 K HN 0.048 nan 8.250 nan 0.000 0.464 291 A N -0.140 122.632 122.820 -0.080 0.000 2.345 291 A HA 0.371 4.691 4.320 -0.000 0.000 0.225 291 A C 1.179 178.744 177.584 -0.031 0.000 1.243 291 A CA 0.653 52.663 52.037 -0.044 0.000 0.875 291 A CB -0.026 18.956 19.000 -0.030 0.000 0.929 291 A HN 0.302 nan 8.150 nan 0.000 0.502 292 G N -1.704 107.074 108.800 -0.038 0.000 2.143 292 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.249 292 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.249 292 G C 0.678 175.572 174.900 -0.010 0.000 0.981 292 G CA 0.362 45.448 45.100 -0.022 0.000 0.665 292 G HN 1.326 nan 8.290 nan 0.000 0.528 293 G N -1.151 107.642 108.800 -0.011 0.000 2.642 293 G HA2 0.795 4.755 3.960 -0.000 0.000 0.291 293 G HA3 0.795 4.755 3.960 -0.000 0.000 0.291 293 G C -0.302 174.600 174.900 0.003 0.000 1.345 293 G CA -1.001 44.103 45.100 0.006 0.000 1.043 293 G HN 0.684 nan 8.290 nan 0.000 0.528 294 L N -0.769 120.464 121.223 0.016 0.000 2.354 294 L HA 0.729 5.069 4.340 -0.000 0.000 0.264 294 L C -0.317 176.566 176.870 0.022 0.000 1.008 294 L CA -1.141 53.705 54.840 0.011 0.000 0.819 294 L CB 2.522 44.585 42.059 0.007 0.000 1.339 294 L HN 0.634 nan 8.230 nan 0.000 0.420 295 A N 1.002 123.832 122.820 0.016 0.000 2.569 295 A HA 0.650 4.970 4.320 -0.000 0.000 0.282 295 A C -0.674 176.913 177.584 0.005 0.000 1.165 295 A CA -0.360 51.693 52.037 0.027 0.000 0.747 295 A CB 1.601 20.625 19.000 0.042 0.000 1.215 295 A HN 0.581 nan 8.150 nan 0.000 0.431 296 T N 0.066 114.611 114.554 -0.015 0.000 2.930 296 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 296 T C 1.254 175.908 174.700 -0.077 0.000 1.052 296 T CA 0.480 62.548 62.100 -0.053 0.000 1.017 296 T CB 1.489 70.310 68.868 -0.079 0.000 1.137 296 T HN 1.060 nan 8.240 nan 0.000 0.511 297 T N -0.809 113.675 114.554 -0.116 0.000 3.060 297 T HA 0.409 4.759 4.350 -0.000 0.000 0.249 297 T C 1.506 176.033 174.700 -0.288 0.000 1.079 297 T CA 0.951 62.967 62.100 -0.140 0.000 1.013 297 T CB -0.028 68.770 68.868 -0.115 0.000 0.975 297 T HN 1.421 nan 8.240 nan 0.000 0.518 298 G N 1.403 109.977 108.800 -0.377 0.000 2.253 298 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.209 298 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.209 298 G C 0.755 175.257 174.900 -0.662 0.000 0.997 298 G CA 0.202 44.812 45.100 -0.817 0.000 0.640 298 G HN 0.543 nan 8.290 nan 0.000 0.496 299 K N 0.103 120.286 120.400 -0.362 0.000 2.567 299 K HA 0.273 4.593 4.320 -0.000 0.000 0.218 299 K C 0.397 176.923 176.600 -0.123 0.000 1.440 299 K CA 0.690 56.849 56.287 -0.214 0.000 0.995 299 K CB 1.224 33.616 32.500 -0.181 0.000 1.186 299 K HN 0.643 nan 8.250 nan 0.000 0.593 300 E N 0.181 120.312 120.200 -0.115 0.000 2.430 300 E HA 0.600 4.950 4.350 -0.000 0.000 0.279 300 E C -1.421 175.145 176.600 -0.056 0.000 1.003 300 E CA -1.211 55.148 56.400 -0.068 0.000 0.801 300 E CB 1.491 31.160 29.700 -0.053 0.000 1.313 300 E HN -0.012 nan 8.360 nan 0.000 0.459 301 A N 1.519 124.320 122.820 -0.031 0.000 2.450 301 A HA 0.267 4.587 4.320 -0.000 0.000 0.255 301 A C 1.099 178.679 177.584 -0.006 0.000 1.096 301 A CA -0.457 51.570 52.037 -0.015 0.000 0.778 301 A CB 0.523 19.522 19.000 -0.002 0.000 1.031 301 A HN 0.518 nan 8.150 nan 0.000 0.494 302 V N 3.391 123.306 119.914 0.001 0.000 2.324 302 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 302 V C 2.302 178.414 176.094 0.031 0.000 1.060 302 V CA 2.375 64.681 62.300 0.011 0.000 1.042 302 V CB -0.865 30.972 31.823 0.024 0.000 0.650 302 V HN 0.840 nan 8.190 nan 0.000 0.450 303 L N -0.248 121.005 121.223 0.050 0.000 2.456 303 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 303 L C 1.824 178.733 176.870 0.064 0.000 1.148 303 L CA 0.903 55.791 54.840 0.079 0.000 0.825 303 L CB -0.517 41.605 42.059 0.105 0.000 0.937 303 L HN 0.356 nan 8.230 nan 0.000 0.450 304 D N -0.073 120.349 120.400 0.036 0.000 2.346 304 D HA 0.152 4.792 4.640 -0.000 0.000 0.206 304 D C 0.980 177.288 176.300 0.013 0.000 1.001 304 D CA 0.238 54.254 54.000 0.026 0.000 0.871 304 D CB 0.338 41.147 40.800 0.014 0.000 0.943 304 D HN 0.205 nan 8.370 nan 0.000 0.518 305 I N 1.648 122.222 120.570 0.007 0.000 2.752 305 I HA -0.095 4.074 4.170 -0.000 0.000 0.289 305 I C 0.231 176.342 176.117 -0.009 0.000 1.197 305 I CA 0.031 61.328 61.300 -0.006 0.000 1.432 305 I CB 0.799 38.791 38.000 -0.013 0.000 1.359 305 I HN -0.328 nan 8.210 nan 0.000 0.571 306 V N 8.788 128.691 119.914 -0.017 0.000 2.353 306 V HA 0.181 4.301 4.120 -0.000 0.000 0.264 306 V C -1.959 174.113 176.094 -0.037 0.000 1.049 306 V CA -1.585 60.698 62.300 -0.027 0.000 0.896 306 V CB 0.332 32.140 31.823 -0.024 0.000 1.025 306 V HN 0.616 nan 8.190 nan 0.000 0.475 307 P HA 0.132 nan 4.420 nan 0.000 0.265 307 P C 0.823 178.088 177.300 -0.057 0.000 1.193 307 P CA 0.157 63.222 63.100 -0.059 0.000 0.765 307 P CB 0.597 32.249 31.700 -0.080 0.000 0.823 308 T N -2.090 112.435 114.554 -0.048 0.000 3.003 308 T HA 0.254 4.604 4.350 -0.000 0.000 0.261 308 T C -0.159 174.517 174.700 -0.041 0.000 1.003 308 T CA -0.080 61.995 62.100 -0.041 0.000 0.917 308 T CB -0.125 68.725 68.868 -0.029 0.000 1.084 308 T HN 0.374 nan 8.240 nan 0.000 0.522 309 D N 0.717 121.088 120.400 -0.048 0.000 2.977 309 D HA 0.297 4.937 4.640 -0.000 0.000 0.220 309 D C 1.136 177.387 176.300 -0.081 0.000 1.267 309 D CA -0.776 53.195 54.000 -0.048 0.000 0.884 309 D CB 1.395 42.187 40.800 -0.013 0.000 1.667 309 D HN 0.030 nan 8.370 nan 0.000 0.536 310 I N 1.469 121.954 120.570 -0.143 0.000 3.083 310 I HA -0.031 4.139 4.170 -0.000 0.000 0.273 310 I C -0.134 175.846 176.117 -0.228 0.000 1.297 310 I CA 1.542 62.717 61.300 -0.207 0.000 1.452 310 I CB -0.978 36.857 38.000 -0.275 0.000 1.078 310 I HN 0.483 nan 8.210 nan 0.000 0.484 311 H N 0.676 119.756 119.070 0.016 0.000 2.581 311 H HA 0.302 4.858 4.556 -0.000 0.000 0.275 311 H C 0.580 175.876 175.328 -0.053 0.000 1.126 311 H CA -0.421 55.638 56.048 0.017 0.000 1.097 311 H CB 0.408 30.207 29.762 0.062 0.000 1.626 311 H HN 0.448 nan 8.280 nan 0.000 0.565 312 Q N 1.987 121.791 119.800 0.008 0.000 2.330 312 Q HA 0.064 4.404 4.340 -0.000 0.000 0.279 312 Q C -0.306 175.655 176.000 -0.065 0.000 1.024 312 Q CA 0.023 55.810 55.803 -0.025 0.000 0.900 312 Q CB 0.752 29.464 28.738 -0.044 0.000 1.221 312 Q HN 0.432 nan 8.270 nan 0.000 0.396 313 R N 1.383 121.853 120.500 -0.051 0.000 2.596 313 R HA 0.810 5.150 4.340 -0.000 0.000 0.267 313 R C -1.140 175.123 176.300 -0.062 0.000 1.026 313 R CA -0.357 55.700 56.100 -0.073 0.000 1.087 313 R CB 1.728 31.992 30.300 -0.059 0.000 1.132 313 R HN 0.699 nan 8.270 nan 0.000 0.531 314 A N 1.906 124.687 122.820 -0.065 0.000 2.566 314 A HA 0.522 4.841 4.320 -0.000 0.000 0.297 314 A C -2.794 174.773 177.584 -0.029 0.000 1.059 314 A CA -1.581 50.430 52.037 -0.044 0.000 0.691 314 A CB 1.713 20.686 19.000 -0.045 0.000 1.282 314 A HN 0.394 nan 8.150 nan 0.000 0.401 315 P HA 0.599 nan 4.420 nan 0.000 0.274 315 P C -0.730 176.576 177.300 0.009 0.000 1.231 315 P CA -0.090 63.020 63.100 0.015 0.000 0.790 315 P CB 0.823 32.519 31.700 -0.007 0.000 0.951 316 I N 2.111 122.708 120.570 0.046 0.000 2.692 316 I HA 0.474 4.644 4.170 -0.000 0.000 0.293 316 I C -1.583 174.557 176.117 0.040 0.000 1.200 316 I CA -0.895 60.436 61.300 0.052 0.000 1.036 316 I CB 1.413 39.478 38.000 0.109 0.000 1.258 316 I HN 0.175 nan 8.210 nan 0.000 0.421 317 I N 8.324 128.907 120.570 0.023 0.000 2.497 317 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 317 I C -1.327 174.822 176.117 0.054 0.000 1.060 317 I CA -0.579 60.723 61.300 0.002 0.000 1.071 317 I CB 1.675 39.639 38.000 -0.060 0.000 1.216 317 I HN 0.342 nan 8.210 nan 0.000 0.442 318 L N 4.348 125.652 121.223 0.134 0.000 2.376 318 L HA 1.170 5.510 4.340 -0.000 0.000 0.258 318 L C -0.025 176.933 176.870 0.147 0.000 1.013 318 L CA -0.345 54.575 54.840 0.133 0.000 0.822 318 L CB 1.709 43.863 42.059 0.158 0.000 1.388 318 L HN 0.695 nan 8.230 nan 0.000 0.413 319 G N -0.499 108.362 108.800 0.103 0.000 2.302 319 G HA2 0.164 4.124 3.960 -0.000 0.000 0.264 319 G HA3 0.164 4.124 3.960 -0.000 0.000 0.264 319 G C -1.170 173.778 174.900 0.080 0.000 1.335 319 G CA -0.432 44.731 45.100 0.105 0.000 0.982 319 G HN 0.823 nan 8.290 nan 0.000 0.473 320 S N 3.219 118.976 115.700 0.095 0.000 2.563 320 S HA 0.286 4.756 4.470 -0.000 0.000 0.294 320 S C -0.507 174.135 174.600 0.071 0.000 1.279 320 S CA 0.203 58.452 58.200 0.081 0.000 1.069 320 S CB 1.505 64.767 63.200 0.104 0.000 0.828 320 S HN 0.575 nan 8.310 nan 0.000 0.497 321 P HA -0.217 nan 4.420 nan 0.000 0.216 321 P C 0.962 178.291 177.300 0.047 0.000 1.157 321 P CA 1.456 64.579 63.100 0.039 0.000 0.880 321 P CB 0.211 31.928 31.700 0.028 0.000 0.791 322 E N -0.536 119.702 120.200 0.062 0.000 2.106 322 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 322 E C 1.876 178.533 176.600 0.095 0.000 0.984 322 E CA 0.960 57.404 56.400 0.073 0.000 0.806 322 E CB -0.306 29.442 29.700 0.081 0.000 0.750 322 E HN 0.321 nan 8.360 nan 0.000 0.458 323 D N 0.244 120.721 120.400 0.128 0.000 2.123 323 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 323 D C 2.120 178.449 176.300 0.048 0.000 0.976 323 D CA 0.761 54.861 54.000 0.167 0.000 0.831 323 D CB -0.082 40.873 40.800 0.260 0.000 0.974 323 D HN 0.028 nan 8.370 nan 0.000 0.469 324 V N 1.200 121.127 119.914 0.022 0.000 2.358 324 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 324 V C 2.519 178.587 176.094 -0.044 0.000 1.047 324 V CA 1.729 64.004 62.300 -0.042 0.000 1.035 324 V CB -0.709 31.110 31.823 -0.007 0.000 0.658 324 V HN 0.201 nan 8.190 nan 0.000 0.452 325 T N -0.485 114.068 114.554 -0.002 0.000 2.788 325 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 325 T C 1.863 176.567 174.700 0.007 0.000 1.044 325 T CA 1.771 63.874 62.100 0.006 0.000 1.139 325 T CB -0.188 68.693 68.868 0.021 0.000 0.867 325 T HN 0.684 nan 8.240 nan 0.000 0.454 326 E N 0.454 120.666 120.200 0.020 0.000 2.077 326 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 326 E C 2.137 178.736 176.600 -0.003 0.000 0.989 326 E CA 0.884 57.310 56.400 0.044 0.000 0.800 326 E CB -0.183 29.590 29.700 0.122 0.000 0.746 326 E HN 0.307 nan 8.360 nan 0.000 0.452 327 L N 0.817 121.953 121.223 -0.145 0.000 2.109 327 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 327 L C 2.087 178.943 176.870 -0.022 0.000 1.086 327 L CA 1.370 56.059 54.840 -0.253 0.000 0.760 327 L CB -0.380 41.325 42.059 -0.590 0.000 0.910 327 L HN 0.244 nan 8.230 nan 0.000 0.437 328 L N -0.628 120.607 121.223 0.020 0.000 2.046 328 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 328 L C 2.505 179.426 176.870 0.086 0.000 1.077 328 L CA 1.529 56.419 54.840 0.085 0.000 0.747 328 L CB -0.499 41.571 42.059 0.018 0.000 0.896 328 L HN 0.362 nan 8.230 nan 0.000 0.432 329 E N 0.131 120.358 120.200 0.044 0.000 2.110 329 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 329 E C 2.239 178.870 176.600 0.051 0.000 0.988 329 E CA 1.194 57.621 56.400 0.046 0.000 0.804 329 E CB -0.069 29.654 29.700 0.037 0.000 0.745 329 E HN 0.507 nan 8.360 nan 0.000 0.458 330 I N -0.015 120.562 120.570 0.010 0.000 2.252 330 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 330 I C 1.965 178.011 176.117 -0.119 0.000 1.102 330 I CA 0.974 62.245 61.300 -0.048 0.000 1.385 330 I CB -0.228 37.674 38.000 -0.164 0.000 1.064 330 I HN 0.107 nan 8.210 nan 0.000 0.414 331 Y N 1.704 121.935 120.300 -0.115 0.000 2.128 331 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 331 Y C 2.838 178.730 175.900 -0.014 0.000 1.154 331 Y CA 1.944 59.976 58.100 -0.113 0.000 1.149 331 Y CB -0.535 37.863 38.460 -0.103 0.000 0.976 331 Y HN 0.328 nan 8.280 nan 0.000 0.505 332 Q N 0.152 120.053 119.800 0.167 0.000 2.369 332 Q HA -0.154 4.185 4.340 -0.000 0.000 0.206 332 Q C 1.998 178.067 176.000 0.115 0.000 0.963 332 Q CA 1.363 57.237 55.803 0.117 0.000 0.894 332 Q CB -0.338 28.446 28.738 0.077 0.000 0.965 332 Q HN 0.407 nan 8.270 nan 0.000 0.475 333 K N 1.202 121.685 120.400 0.138 0.000 2.097 333 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 333 K C 0.957 177.664 176.600 0.177 0.000 1.050 333 K CA 1.043 57.420 56.287 0.150 0.000 0.938 333 K CB 0.003 32.616 32.500 0.188 0.000 0.718 333 K HN 0.457 nan 8.250 nan 0.000 0.442 334 H N 0.661 119.730 119.070 -0.001 0.000 2.708 334 H HA 0.214 4.770 4.556 -0.000 0.000 0.309 334 H C 0.476 175.817 175.328 0.023 0.000 1.084 334 H CA -0.318 55.729 56.048 -0.002 0.000 1.165 334 H CB -0.014 29.732 29.762 -0.026 0.000 1.388 334 H HN 0.389 nan 8.280 nan 0.000 0.553 335 A N 0.000 122.896 122.820 0.127 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.088 52.037 0.085 0.000 0.836 335 A CB 0.000 19.033 19.000 0.055 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486