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 1pv4_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SELITLGENX GLENLARXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENXXNKI LFENLTPLHA NSRLRXXXXX DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAX XXVLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFEXXK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.504 175.510 -0.010 0.000 1.280 2 N CA 0.000 53.074 53.050 0.039 0.000 0.885 2 N CB 0.000 38.522 38.487 0.059 0.000 1.341 3 L N 3.566 124.784 121.223 -0.008 0.000 1.997 3 L HA -0.122 4.221 4.340 0.005 0.000 0.216 3 L C 2.196 179.053 176.870 -0.022 0.000 1.074 3 L CA 2.927 57.741 54.840 -0.043 0.000 0.763 3 L CB -0.738 41.300 42.059 -0.035 0.000 0.890 3 L HN 0.791 nan 8.230 nan 0.000 0.434 4 T N -1.440 113.115 114.554 0.002 0.000 2.788 4 T HA -0.209 4.144 4.350 0.005 0.000 0.268 4 T C 1.752 176.446 174.700 -0.010 0.000 1.044 4 T CA 1.865 63.967 62.100 0.002 0.000 1.139 4 T CB -0.281 68.595 68.868 0.013 0.000 0.867 4 T HN 0.565 nan 8.240 nan 0.000 0.454 5 E N 0.089 120.279 120.200 -0.015 0.000 2.152 5 E HA 0.015 4.368 4.350 0.005 0.000 0.192 5 E C 2.306 178.889 176.600 -0.027 0.000 0.983 5 E CA 0.652 57.039 56.400 -0.021 0.000 0.818 5 E CB -0.115 29.571 29.700 -0.024 0.000 0.758 5 E HN 0.469 nan 8.360 nan 0.000 0.467 6 L N 1.454 122.655 121.223 -0.036 0.000 1.989 6 L HA -0.231 4.112 4.340 0.005 0.000 0.211 6 L C 2.457 179.310 176.870 -0.028 0.000 1.071 6 L CA 1.550 56.365 54.840 -0.041 0.000 0.749 6 L CB -0.511 41.512 42.059 -0.059 0.000 0.890 6 L HN 0.145 nan 8.230 nan 0.000 0.431 7 K N -0.980 119.405 120.400 -0.024 0.000 2.442 7 K HA -0.102 4.221 4.320 0.005 0.000 0.198 7 K C 0.969 177.557 176.600 -0.020 0.000 1.042 7 K CA 0.993 57.269 56.287 -0.018 0.000 0.958 7 K CB -0.317 32.175 32.500 -0.013 0.000 0.766 7 K HN 0.234 nan 8.250 nan 0.000 0.474 8 N N 1.470 120.159 118.700 -0.020 0.000 2.322 8 N HA -0.028 4.715 4.740 0.005 0.000 0.194 8 N C -0.373 175.126 175.510 -0.019 0.000 1.126 8 N CA 0.410 53.449 53.050 -0.020 0.000 0.845 8 N CB 0.837 39.313 38.487 -0.018 0.000 0.976 8 N HN 0.356 nan 8.380 nan 0.000 0.475 9 T N -0.312 114.231 114.554 -0.019 0.000 2.824 9 T HA 0.460 4.813 4.350 0.005 0.000 0.280 9 T C -2.849 171.843 174.700 -0.015 0.000 0.995 9 T CA -2.205 59.885 62.100 -0.017 0.000 1.009 9 T CB 1.695 70.552 68.868 -0.018 0.000 0.955 9 T HN -0.212 nan 8.240 nan 0.000 0.452 10 P HA -0.016 nan 4.420 nan 0.000 0.263 10 P C 1.398 178.692 177.300 -0.009 0.000 1.175 10 P CA -0.247 62.846 63.100 -0.011 0.000 0.761 10 P CB 0.371 32.065 31.700 -0.010 0.000 0.794 11 V N 2.484 122.393 119.914 -0.008 0.000 2.250 11 V HA -0.353 3.770 4.120 0.005 0.000 0.253 11 V C 2.184 178.276 176.094 -0.003 0.000 1.065 11 V CA 2.734 65.031 62.300 -0.005 0.000 1.039 11 V CB -1.947 29.873 31.823 -0.005 0.000 0.647 11 V HN 0.669 nan 8.190 nan 0.000 0.446 12 S N 0.366 116.063 115.700 -0.004 0.000 2.359 12 S HA -0.336 4.137 4.470 0.005 0.000 0.222 12 S C 1.862 176.461 174.600 -0.002 0.000 1.038 12 S CA 1.893 60.091 58.200 -0.002 0.000 1.051 12 S CB -0.767 62.431 63.200 -0.003 0.000 0.944 12 S HN 0.709 nan 8.310 nan 0.000 0.433 13 E N 1.153 121.350 120.200 -0.004 0.000 2.147 13 E HA -0.139 4.213 4.350 0.005 0.000 0.199 13 E C 2.057 178.654 176.600 -0.005 0.000 1.005 13 E CA 1.376 57.774 56.400 -0.005 0.000 0.810 13 E CB -0.428 29.267 29.700 -0.007 0.000 0.736 13 E HN 0.517 nan 8.360 nan 0.000 0.460 14 L N 0.238 121.458 121.223 -0.005 0.000 2.072 14 L HA -0.148 4.195 4.340 0.005 0.000 0.205 14 L C 2.381 179.251 176.870 0.001 0.000 1.079 14 L CA 0.733 55.571 54.840 -0.005 0.000 0.752 14 L CB -0.284 41.773 42.059 -0.005 0.000 0.906 14 L HN 0.156 nan 8.230 nan 0.000 0.436 15 I N -0.056 120.516 120.570 0.003 0.000 2.163 15 I HA -0.307 3.866 4.170 0.005 0.000 0.243 15 I C 2.715 178.836 176.117 0.007 0.000 1.085 15 I CA 1.971 63.275 61.300 0.007 0.000 1.347 15 I CB -0.733 37.271 38.000 0.006 0.000 1.044 15 I HN 0.427 nan 8.210 nan 0.000 0.408 16 T N 0.036 114.592 114.554 0.005 0.000 2.746 16 T HA -0.221 4.132 4.350 0.005 0.000 0.267 16 T C 1.961 176.665 174.700 0.007 0.000 1.039 16 T CA 1.058 63.161 62.100 0.005 0.000 1.142 16 T CB -0.798 68.073 68.868 0.003 0.000 0.866 16 T HN 0.355 nan 8.240 nan 0.000 0.444 17 L N 1.055 122.281 121.223 0.005 0.000 2.131 17 L HA 0.051 4.394 4.340 0.005 0.000 0.210 17 L C 2.690 179.568 176.870 0.013 0.000 1.092 17 L CA 1.650 56.494 54.840 0.007 0.000 0.759 17 L CB -0.890 41.168 42.059 -0.001 0.000 0.903 17 L HN 0.494 nan 8.230 nan 0.000 0.435 18 G N -0.781 108.026 108.800 0.012 0.000 2.394 18 G HA2 -0.216 3.747 3.960 0.005 0.000 0.214 18 G HA3 -0.216 3.747 3.960 0.005 0.000 0.214 18 G C 1.259 176.170 174.900 0.018 0.000 1.176 18 G CA 0.578 45.688 45.100 0.017 0.000 0.786 18 G HN 0.449 nan 8.290 nan 0.000 0.533 19 E N 0.834 121.042 120.200 0.015 0.000 2.049 19 E HA -0.109 4.244 4.350 0.005 0.000 0.198 19 E C 0.878 177.486 176.600 0.014 0.000 1.007 19 E CA 0.708 57.116 56.400 0.013 0.000 0.809 19 E CB -0.122 29.584 29.700 0.011 0.000 0.749 19 E HN 0.287 nan 8.360 nan 0.000 0.450 23 L N 1.875 123.108 121.223 0.017 0.000 2.261 23 L HA 0.421 4.764 4.340 0.005 0.000 0.289 23 L C 0.293 177.174 176.870 0.018 0.000 1.059 23 L CA -0.526 54.325 54.840 0.019 0.000 0.816 23 L CB 1.285 43.358 42.059 0.024 0.000 1.191 23 L HN 0.135 nan 8.230 nan 0.000 0.431 24 E N 3.456 123.666 120.200 0.017 0.000 2.384 24 E HA 0.010 4.363 4.350 0.005 0.000 0.266 24 E C -0.184 176.426 176.600 0.016 0.000 1.012 24 E CA -0.305 56.104 56.400 0.015 0.000 0.901 24 E CB 0.466 30.173 29.700 0.013 0.000 0.967 24 E HN 0.375 nan 8.360 nan 0.000 0.435 25 N N 3.426 122.134 118.700 0.014 0.000 1.935 25 N HA -0.159 4.584 4.740 0.005 0.000 0.304 25 N C -0.466 175.053 175.510 0.016 0.000 1.286 25 N CA 0.968 54.026 53.050 0.013 0.000 0.798 25 N CB 0.121 38.614 38.487 0.010 0.000 1.028 25 N HN 0.367 nan 8.380 nan 0.000 0.494 26 L N -0.362 120.871 121.223 0.018 0.000 3.186 26 L HA 0.395 4.738 4.340 0.005 0.000 0.317 26 L C 1.210 178.091 176.870 0.017 0.000 1.296 26 L CA -0.427 54.426 54.840 0.021 0.000 0.870 26 L CB 0.472 42.549 42.059 0.031 0.000 1.302 26 L HN 0.438 nan 8.230 nan 0.000 0.590 27 A N -0.350 122.478 122.820 0.012 0.000 2.119 27 A HA 0.146 4.469 4.320 0.005 0.000 0.216 27 A C 1.512 179.100 177.584 0.007 0.000 1.152 27 A CA 0.712 52.755 52.037 0.009 0.000 0.708 27 A CB -0.014 18.990 19.000 0.006 0.000 0.805 27 A HN 0.429 nan 8.150 nan 0.000 0.460 31 K N 1.597 122.001 120.400 0.006 0.000 2.090 31 K HA -0.364 3.959 4.320 0.005 0.000 0.218 31 K C 1.104 177.719 176.600 0.024 0.000 1.055 31 K CA 2.665 58.958 56.287 0.010 0.000 0.941 31 K CB 0.097 32.596 32.500 -0.001 0.000 0.722 31 K HN 0.495 nan 8.250 nan 0.000 0.458 32 Q N 0.672 120.487 119.800 0.024 0.000 2.045 32 Q HA -0.183 4.160 4.340 0.005 0.000 0.206 32 Q C 1.943 177.995 176.000 0.086 0.000 0.991 32 Q CA 2.233 58.063 55.803 0.045 0.000 0.851 32 Q CB -0.233 28.523 28.738 0.029 0.000 0.911 32 Q HN 0.418 nan 8.270 nan 0.000 0.418 33 D N 0.214 120.657 120.400 0.071 0.000 2.158 33 D HA -0.164 4.479 4.640 0.005 0.000 0.197 33 D C 1.902 178.293 176.300 0.152 0.000 0.995 33 D CA 1.118 55.184 54.000 0.111 0.000 0.846 33 D CB -0.200 40.636 40.800 0.062 0.000 0.941 33 D HN 0.315 nan 8.370 nan 0.000 0.456 34 I N 0.720 121.345 120.570 0.092 0.000 2.099 34 I HA -0.260 3.913 4.170 0.005 0.000 0.239 34 I C 2.563 178.728 176.117 0.080 0.000 1.066 34 I CA 0.830 62.175 61.300 0.075 0.000 1.324 34 I CB -0.377 37.647 38.000 0.040 0.000 1.037 34 I HN -0.081 nan 8.210 nan 0.000 0.401 35 I N 0.363 120.975 120.570 0.069 0.000 2.145 35 I HA -0.367 3.806 4.170 0.005 0.000 0.244 35 I C 2.542 178.691 176.117 0.053 0.000 1.075 35 I CA 1.864 63.187 61.300 0.039 0.000 1.332 35 I CB -0.387 37.632 38.000 0.032 0.000 1.033 35 I HN 0.145 nan 8.210 nan 0.000 0.410 36 F N 1.411 121.367 119.950 0.009 0.000 2.065 36 F HA -0.331 4.200 4.527 0.005 0.000 0.298 36 F C 2.478 178.346 175.800 0.114 0.000 1.112 36 F CA 1.701 59.743 58.000 0.071 0.000 1.212 36 F CB -0.636 38.435 39.000 0.119 0.000 0.975 36 F HN 0.058 nan 8.300 nan 0.000 0.476 37 A N 0.727 123.636 122.820 0.149 0.000 1.903 37 A HA -0.250 4.073 4.320 0.005 0.000 0.219 37 A C 2.318 179.888 177.584 -0.023 0.000 1.191 37 A CA 2.348 54.418 52.037 0.055 0.000 0.638 37 A CB -1.434 17.630 19.000 0.106 0.000 0.823 37 A HN 0.539 nan 8.150 nan 0.000 0.451 38 I N -0.552 120.009 120.570 -0.015 0.000 2.361 38 I HA -0.246 3.927 4.170 0.005 0.000 0.251 38 I C 2.389 178.478 176.117 -0.046 0.000 1.133 38 I CA 0.848 62.135 61.300 -0.022 0.000 1.413 38 I CB -0.209 37.775 38.000 -0.027 0.000 1.073 38 I HN 0.345 nan 8.210 nan 0.000 0.424 39 L N 0.289 121.424 121.223 -0.146 0.000 1.993 39 L HA -0.218 4.125 4.340 0.005 0.000 0.206 39 L C 2.626 179.550 176.870 0.089 0.000 1.074 39 L CA 1.409 56.137 54.840 -0.187 0.000 0.746 39 L CB -0.667 40.938 42.059 -0.756 0.000 0.896 39 L HN 0.149 nan 8.230 nan 0.000 0.435 40 K N -0.369 120.097 120.400 0.110 0.000 2.107 40 K HA -0.277 4.046 4.320 0.005 0.000 0.211 40 K C 2.184 178.798 176.600 0.024 0.000 1.049 40 K CA 1.637 57.950 56.287 0.042 0.000 0.927 40 K CB 0.008 32.342 32.500 -0.277 0.000 0.714 40 K HN 0.251 nan 8.250 nan 0.000 0.452 41 Q N -0.622 119.188 119.800 0.018 0.000 2.297 41 Q HA -0.119 4.224 4.340 0.005 0.000 0.204 41 Q C 1.046 177.082 176.000 0.060 0.000 0.962 41 Q CA 0.947 56.767 55.803 0.029 0.000 0.879 41 Q CB 0.094 28.849 28.738 0.028 0.000 0.947 41 Q HN 0.456 nan 8.270 nan 0.000 0.462 42 H N -0.552 118.515 119.070 -0.005 0.000 2.605 42 H HA 0.370 4.929 4.556 0.005 0.000 0.308 42 H C -0.441 174.896 175.328 0.015 0.000 1.080 42 H CA -0.020 56.027 56.048 -0.001 0.000 1.119 42 H CB 0.162 29.916 29.762 -0.013 0.000 1.479 42 H HN -0.003 nan 8.280 nan 0.000 0.537 43 A N 1.321 124.163 122.820 0.036 0.000 2.797 43 A HA 0.174 4.497 4.320 0.005 0.000 0.287 43 A C 0.718 178.267 177.584 -0.058 0.000 1.369 43 A CA -0.351 51.700 52.037 0.023 0.000 0.968 43 A CB -0.258 18.769 19.000 0.044 0.000 1.069 43 A HN 0.235 nan 8.150 nan 0.000 0.571 44 K N 1.079 121.390 120.400 -0.149 0.000 2.847 44 K HA 0.321 4.644 4.320 0.005 0.000 0.213 44 K C -0.377 176.125 176.600 -0.163 0.000 1.174 44 K CA -0.007 56.198 56.287 -0.137 0.000 1.095 44 K CB 0.160 32.577 32.500 -0.139 0.000 1.581 44 K HN 0.311 nan 8.250 nan 0.000 0.514 45 S N -0.198 115.435 115.700 -0.112 0.000 2.810 45 S HA 0.084 4.556 4.470 0.005 0.000 0.155 45 S C -0.269 174.313 174.600 -0.029 0.000 0.649 45 S CA -0.696 57.456 58.200 -0.080 0.000 0.817 45 S CB -0.347 62.779 63.200 -0.124 0.000 1.488 45 S HN 0.471 nan 8.310 nan 0.000 0.504 46 G N 1.856 110.642 108.800 -0.024 0.000 2.554 46 G HA2 0.469 4.432 3.960 0.005 0.000 0.238 46 G HA3 0.469 4.432 3.960 0.005 0.000 0.238 46 G C 0.528 175.412 174.900 -0.027 0.000 1.259 46 G CA 0.536 45.625 45.100 -0.019 0.000 0.843 46 G HN 0.940 nan 8.290 nan 0.000 0.582 47 E N -0.137 120.032 120.200 -0.053 0.000 4.217 47 E HA -0.191 4.162 4.350 0.005 0.000 0.365 47 E C 0.588 177.089 176.600 -0.166 0.000 0.647 47 E CA 1.188 57.533 56.400 -0.092 0.000 1.399 47 E CB -0.855 28.820 29.700 -0.042 0.000 1.766 47 E HN 0.609 nan 8.360 nan 0.000 0.394 48 D N 0.555 120.880 120.400 -0.124 0.000 2.584 48 D HA 0.124 4.767 4.640 0.005 0.000 0.254 48 D C 0.876 177.014 176.300 -0.271 0.000 1.085 48 D CA 0.204 54.137 54.000 -0.112 0.000 0.971 48 D CB 0.159 41.012 40.800 0.089 0.000 1.103 48 D HN 0.126 nan 8.370 nan 0.000 0.453 49 I N 2.266 122.760 120.570 -0.126 0.000 2.948 49 I HA -0.109 4.064 4.170 0.005 0.000 0.284 49 I C -0.013 175.987 176.117 -0.196 0.000 1.181 49 I CA 0.125 61.368 61.300 -0.095 0.000 1.372 49 I CB -0.404 37.594 38.000 -0.003 0.000 1.443 49 I HN -0.125 nan 8.210 nan 0.000 0.554 50 F N 4.217 124.166 119.950 -0.003 0.000 2.370 50 F HA 0.670 5.200 4.527 0.005 0.000 0.324 50 F C 1.045 176.836 175.800 -0.015 0.000 1.116 50 F CA -0.176 57.822 58.000 -0.003 0.000 1.123 50 F CB 1.435 40.430 39.000 -0.008 0.000 1.238 50 F HN 0.405 nan 8.300 nan 0.000 0.536 51 G N 0.840 109.763 108.800 0.205 0.000 2.706 51 G HA2 0.544 4.507 3.960 0.005 0.000 0.297 51 G HA3 0.544 4.507 3.960 0.005 0.000 0.297 51 G C -2.262 172.692 174.900 0.089 0.000 1.403 51 G CA -0.744 44.422 45.100 0.110 0.000 0.954 51 G HN 0.640 nan 8.290 nan 0.000 0.500 52 D N -0.425 120.011 120.400 0.060 0.000 2.552 52 D HA 0.761 5.404 4.640 0.005 0.000 0.239 52 D C -0.055 176.272 176.300 0.045 0.000 1.139 52 D CA -0.610 53.408 54.000 0.031 0.000 0.914 52 D CB 2.295 43.106 40.800 0.019 0.000 1.461 52 D HN 1.249 nan 8.370 nan 0.000 0.462 53 G N -0.708 108.111 108.800 0.031 0.000 2.338 53 G HA2 0.391 4.354 3.960 0.005 0.000 0.295 53 G HA3 0.391 4.354 3.960 0.005 0.000 0.295 53 G C -1.797 173.130 174.900 0.046 0.000 1.461 53 G CA -0.653 44.492 45.100 0.076 0.000 0.817 53 G HN 0.439 nan 8.290 nan 0.000 0.556 54 V N 0.448 120.414 119.914 0.086 0.000 2.539 54 V HA 0.591 4.714 4.120 0.005 0.000 0.292 54 V C 0.025 176.090 176.094 -0.048 0.000 1.045 54 V CA -0.675 61.610 62.300 -0.025 0.000 0.945 54 V CB 1.473 33.209 31.823 -0.145 0.000 0.993 54 V HN 0.759 nan 8.190 nan 0.000 0.464 55 L N 4.419 125.600 121.223 -0.071 0.000 2.276 55 L HA 0.463 4.805 4.340 0.005 0.000 0.286 55 L C 0.085 176.916 176.870 -0.064 0.000 1.061 55 L CA 0.461 55.267 54.840 -0.056 0.000 0.807 55 L CB 1.000 43.018 42.059 -0.069 0.000 1.177 55 L HN 0.806 nan 8.230 nan 0.000 0.429 56 E N 6.083 126.262 120.200 -0.035 0.000 2.149 56 E HA 0.287 4.640 4.350 0.005 0.000 0.255 56 E C -0.963 175.597 176.600 -0.067 0.000 0.888 56 E CA -0.539 55.839 56.400 -0.037 0.000 0.742 56 E CB 0.663 30.362 29.700 -0.001 0.000 1.164 56 E HN 0.651 nan 8.360 nan 0.000 0.422 57 I N 5.402 125.913 120.570 -0.099 0.000 2.494 57 I HA 0.011 4.184 4.170 0.005 0.000 0.289 57 I C 0.057 176.063 176.117 -0.186 0.000 1.106 57 I CA -0.148 61.056 61.300 -0.160 0.000 1.369 57 I CB 0.063 37.994 38.000 -0.115 0.000 1.410 57 I HN 0.437 nan 8.210 nan 0.000 0.523 58 L N 5.893 126.915 121.223 -0.336 0.000 2.439 58 L HA 0.086 4.429 4.340 0.005 0.000 0.261 58 L C 1.333 178.027 176.870 -0.294 0.000 1.153 58 L CA 0.284 54.926 54.840 -0.329 0.000 0.808 58 L CB 0.636 42.410 42.059 -0.476 0.000 1.126 58 L HN 0.488 nan 8.230 nan 0.000 0.460 59 Q N 0.241 119.949 119.800 -0.152 0.000 2.291 59 Q HA -0.172 4.171 4.340 0.005 0.000 0.206 59 Q C 1.101 177.084 176.000 -0.030 0.000 0.976 59 Q CA 1.393 57.154 55.803 -0.070 0.000 0.875 59 Q CB -0.109 28.616 28.738 -0.023 0.000 0.927 59 Q HN 0.606 nan 8.270 nan 0.000 0.450 60 D N -1.274 119.120 120.400 -0.011 0.000 2.311 60 D HA -0.076 4.567 4.640 0.005 0.000 0.212 60 D C 1.118 177.528 176.300 0.183 0.000 0.972 60 D CA 1.403 55.502 54.000 0.164 0.000 0.887 60 D CB 0.074 41.175 40.800 0.502 0.000 0.915 60 D HN 0.506 nan 8.370 nan 0.000 0.497 61 G N -0.100 108.724 108.800 0.041 0.000 2.278 61 G HA2 -0.206 3.757 3.960 0.005 0.000 0.210 61 G HA3 -0.206 3.757 3.960 0.005 0.000 0.210 61 G C 0.346 175.275 174.900 0.048 0.000 1.000 61 G CA -0.010 45.122 45.100 0.053 0.000 0.635 61 G HN 0.385 nan 8.290 nan 0.000 0.495 62 F N 0.938 120.853 119.950 -0.060 0.000 2.411 62 F HA 0.885 5.414 4.527 0.004 0.000 0.324 62 F C 0.737 176.376 175.800 -0.269 0.000 1.086 62 F CA -0.553 57.336 58.000 -0.185 0.000 1.028 62 F CB 1.228 40.178 39.000 -0.083 0.000 1.284 62 F HN 0.350 nan 8.300 nan 0.000 0.501 63 G N -0.021 108.502 108.800 -0.462 0.000 3.176 63 G HA2 0.711 4.674 3.960 0.005 0.000 0.272 63 G HA3 0.711 4.674 3.960 0.005 0.000 0.272 63 G C -2.295 172.160 174.900 -0.742 0.000 1.349 63 G CA -0.965 43.839 45.100 -0.493 0.000 0.953 63 G HN 0.558 nan 8.290 nan 0.000 0.559 64 F N -0.458 119.442 119.950 -0.084 0.000 2.588 64 F HA 0.419 4.948 4.527 0.004 0.000 0.314 64 F C -0.026 175.754 175.800 -0.033 0.000 1.134 64 F CA -0.678 57.298 58.000 -0.041 0.000 0.961 64 F CB 2.126 41.103 39.000 -0.037 0.000 1.239 64 F HN 0.148 nan 8.300 nan 0.000 0.448 65 L N 4.652 125.976 121.223 0.169 0.000 2.360 65 L HA 0.444 4.787 4.340 0.005 0.000 0.276 65 L C 0.143 177.118 176.870 0.174 0.000 1.121 65 L CA -0.064 54.849 54.840 0.121 0.000 0.845 65 L CB 0.595 42.705 42.059 0.086 0.000 1.143 65 L HN 0.641 nan 8.230 nan 0.000 0.452 66 R N 1.639 122.241 120.500 0.170 0.000 2.832 66 R HA 0.517 4.859 4.340 0.005 0.000 0.271 66 R C -0.514 175.969 176.300 0.305 0.000 0.996 66 R CA -0.663 55.569 56.100 0.220 0.000 0.977 66 R CB 2.361 32.804 30.300 0.240 0.000 1.168 66 R HN 0.713 nan 8.270 nan 0.000 0.482 67 S N -0.318 115.517 115.700 0.225 0.000 2.509 67 S HA 0.400 4.873 4.470 0.005 0.000 0.297 67 S C 0.585 175.073 174.600 -0.188 0.000 1.118 67 S CA -0.683 57.581 58.200 0.107 0.000 1.074 67 S CB 1.968 65.192 63.200 0.039 0.000 1.038 67 S HN 0.727 nan 8.310 nan 0.000 0.498 68 A N 1.295 123.961 122.820 -0.257 0.000 2.239 68 A HA 0.033 4.356 4.320 0.005 0.000 0.209 68 A C 1.566 178.912 177.584 -0.397 0.000 1.171 68 A CA 0.988 52.625 52.037 -0.665 0.000 0.768 68 A CB -0.596 18.270 19.000 -0.224 0.000 0.790 68 A HN 0.957 nan 8.150 nan 0.000 0.478 69 D N -1.457 118.807 120.400 -0.226 0.000 2.379 69 D HA 0.031 4.674 4.640 0.005 0.000 0.208 69 D C 0.476 176.694 176.300 -0.136 0.000 1.065 69 D CA 0.832 54.747 54.000 -0.143 0.000 0.848 69 D CB -0.013 40.740 40.800 -0.078 0.000 0.949 69 D HN 0.252 nan 8.370 nan 0.000 0.509 70 S N -0.190 115.410 115.700 -0.167 0.000 2.602 70 S HA 0.150 4.623 4.470 0.005 0.000 0.240 70 S C 0.277 174.781 174.600 -0.159 0.000 0.992 70 S CA -0.405 57.721 58.200 -0.123 0.000 0.971 70 S CB 0.518 63.674 63.200 -0.073 0.000 0.855 70 S HN 0.124 nan 8.310 nan 0.000 0.481 71 S N 1.619 117.152 115.700 -0.279 0.000 3.631 71 S HA -0.223 4.250 4.470 0.005 0.000 0.366 71 S C -0.224 174.267 174.600 -0.181 0.000 0.993 71 S CA 0.323 58.348 58.200 -0.291 0.000 1.167 71 S CB -1.651 61.478 63.200 -0.117 0.000 0.909 71 S HN 0.669 nan 8.310 nan 0.000 0.478 72 Y N -3.846 116.457 120.300 0.005 0.000 3.617 72 Y HA -0.245 4.308 4.550 0.005 0.000 0.215 72 Y C 0.519 176.411 175.900 -0.013 0.000 1.178 72 Y CA 0.581 58.684 58.100 0.005 0.000 1.517 72 Y CB -1.927 36.543 38.460 0.017 0.000 1.457 72 Y HN 0.567 nan 8.280 nan 0.000 0.615 73 L N 1.172 122.421 121.223 0.043 0.000 2.456 73 L HA 0.581 4.924 4.340 0.005 0.000 0.277 73 L C 0.887 177.760 176.870 0.004 0.000 1.124 73 L CA -0.302 54.543 54.840 0.009 0.000 0.880 73 L CB 0.193 42.235 42.059 -0.028 0.000 1.192 73 L HN 0.290 nan 8.230 nan 0.000 0.463 74 A N 4.182 126.994 122.820 -0.012 0.000 2.584 74 A HA 0.473 4.796 4.320 0.005 0.000 0.239 74 A C 0.648 178.199 177.584 -0.054 0.000 1.043 74 A CA 0.738 52.736 52.037 -0.064 0.000 0.756 74 A CB -0.630 18.297 19.000 -0.121 0.000 0.963 74 A HN 1.040 nan 8.150 nan 0.000 0.511 75 G N 1.380 110.153 108.800 -0.045 0.000 2.727 75 G HA2 0.593 4.556 3.960 0.005 0.000 0.289 75 G HA3 0.593 4.556 3.960 0.005 0.000 0.289 75 G C -2.364 172.562 174.900 0.044 0.000 1.418 75 G CA -0.681 44.415 45.100 -0.006 0.000 0.818 75 G HN 0.299 nan 8.290 nan 0.000 0.486 76 P HA 0.009 nan 4.420 nan 0.000 0.218 76 P C 0.778 178.178 177.300 0.168 0.000 1.149 76 P CA 1.257 64.353 63.100 -0.006 0.000 0.817 76 P CB 0.176 31.759 31.700 -0.196 0.000 0.785 77 D N -1.408 119.108 120.400 0.193 0.000 2.434 77 D HA 0.020 4.663 4.640 0.005 0.000 0.232 77 D C -0.204 176.232 176.300 0.226 0.000 1.166 77 D CA -0.164 54.001 54.000 0.276 0.000 0.830 77 D CB -0.759 40.157 40.800 0.194 0.000 0.960 77 D HN 0.045 nan 8.370 nan 0.000 0.497 78 D N 0.430 120.964 120.400 0.224 0.000 2.354 78 D HA 0.328 4.971 4.640 0.005 0.000 0.247 78 D C 0.193 176.703 176.300 0.351 0.000 1.138 78 D CA -0.252 53.867 54.000 0.199 0.000 0.958 78 D CB 1.478 42.294 40.800 0.026 0.000 1.144 78 D HN 0.140 nan 8.370 nan 0.000 0.458 79 I N 1.684 122.471 120.570 0.361 0.000 2.382 79 I HA 0.083 4.256 4.170 0.005 0.000 0.286 79 I C -0.492 175.856 176.117 0.384 0.000 1.002 79 I CA -0.930 60.602 61.300 0.386 0.000 1.135 79 I CB 1.083 39.233 38.000 0.251 0.000 1.288 79 I HN 0.250 nan 8.210 nan 0.000 0.448 80 Y N 7.565 128.038 120.300 0.289 0.000 2.578 80 Y HA 0.328 4.880 4.550 0.004 0.000 0.339 80 Y C -0.670 175.202 175.900 -0.048 0.000 1.231 80 Y CA 0.188 58.285 58.100 -0.006 0.000 1.461 80 Y CB 0.679 39.185 38.460 0.077 0.000 1.323 80 Y HN 0.254 nan 8.280 nan 0.000 0.590 81 V N 6.618 125.885 119.914 -1.079 0.000 2.577 81 V HA 0.272 4.395 4.120 0.005 0.000 0.303 81 V C -0.479 175.005 176.094 -1.017 0.000 1.042 81 V CA -0.635 61.205 62.300 -0.766 0.000 0.872 81 V CB 1.674 33.266 31.823 -0.385 0.000 0.998 81 V HN 0.950 nan 8.190 nan 0.000 0.423 82 S N 5.598 120.939 115.700 -0.599 0.000 2.592 82 S HA 0.358 4.830 4.470 0.005 0.000 0.271 82 S C -1.752 172.781 174.600 -0.110 0.000 1.326 82 S CA -0.800 57.239 58.200 -0.268 0.000 1.024 82 S CB 1.415 64.612 63.200 -0.004 0.000 0.921 82 S HN 0.529 nan 8.310 nan 0.000 0.527 83 P HA -0.066 nan 4.420 nan 0.000 0.218 83 P C 1.792 179.100 177.300 0.013 0.000 1.149 83 P CA 1.286 64.402 63.100 0.025 0.000 0.817 83 P CB -0.082 31.664 31.700 0.076 0.000 0.785 84 S N -0.334 115.377 115.700 0.020 0.000 2.345 84 S HA -0.247 4.226 4.470 0.005 0.000 0.220 84 S C 2.098 176.705 174.600 0.012 0.000 1.031 84 S CA 1.240 59.447 58.200 0.010 0.000 0.996 84 S CB -1.156 62.052 63.200 0.014 0.000 0.882 84 S HN 0.086 nan 8.310 nan 0.000 0.445 85 Q N 0.201 120.020 119.800 0.032 0.000 2.152 85 Q HA -0.101 4.242 4.340 0.005 0.000 0.206 85 Q C 2.196 178.283 176.000 0.145 0.000 0.985 85 Q CA 1.985 57.851 55.803 0.105 0.000 0.863 85 Q CB -0.404 28.377 28.738 0.071 0.000 0.904 85 Q HN 0.659 nan 8.270 nan 0.000 0.422 86 I N -0.062 120.538 120.570 0.049 0.000 2.315 86 I HA -0.272 3.900 4.170 0.005 0.000 0.248 86 I C 2.229 178.377 176.117 0.051 0.000 1.117 86 I CA 1.136 62.462 61.300 0.045 0.000 1.404 86 I CB -0.060 37.933 38.000 -0.013 0.000 1.071 86 I HN 0.130 nan 8.210 nan 0.000 0.419 87 R N 0.052 120.562 120.500 0.017 0.000 2.093 87 R HA -0.088 4.255 4.340 0.005 0.000 0.224 87 R C 2.344 178.614 176.300 -0.050 0.000 1.101 87 R CA 0.798 56.893 56.100 -0.009 0.000 0.979 87 R CB -0.336 29.954 30.300 -0.016 0.000 0.877 87 R HN 0.192 nan 8.270 nan 0.000 0.441 88 R N 0.527 120.964 120.500 -0.105 0.000 2.120 88 R HA -0.102 4.241 4.340 0.005 0.000 0.234 88 R C 0.932 176.959 176.300 -0.455 0.000 1.123 88 R CA 1.565 57.483 56.100 -0.304 0.000 0.975 88 R CB -0.110 29.939 30.300 -0.417 0.000 0.866 88 R HN 0.126 nan 8.270 nan 0.000 0.446 89 F N -0.238 119.704 119.950 -0.013 0.000 2.678 89 F HA 0.309 4.838 4.527 0.005 0.000 0.305 89 F C 0.561 176.357 175.800 -0.007 0.000 1.090 89 F CA -0.272 57.723 58.000 -0.009 0.000 1.272 89 F CB 0.282 39.273 39.000 -0.014 0.000 1.060 89 F HN 0.050 nan 8.300 nan 0.000 0.576 90 N N 1.147 119.917 118.700 0.118 0.000 2.776 90 N HA -0.194 4.549 4.740 0.005 0.000 0.250 90 N C -0.177 175.381 175.510 0.080 0.000 1.112 90 N CA 0.245 53.340 53.050 0.075 0.000 0.733 90 N CB -1.307 37.217 38.487 0.062 0.000 1.097 90 N HN 0.169 nan 8.380 nan 0.000 0.558 91 L N -0.096 121.184 121.223 0.095 0.000 2.503 91 L HA 0.048 4.391 4.340 0.005 0.000 0.287 91 L C 1.120 178.004 176.870 0.023 0.000 1.252 91 L CA 0.944 55.815 54.840 0.051 0.000 0.835 91 L CB 0.195 42.273 42.059 0.031 0.000 1.099 91 L HN 0.155 nan 8.230 nan 0.000 0.516 92 R N -0.238 120.267 120.500 0.009 0.000 2.604 92 R HA 0.204 4.547 4.340 0.005 0.000 0.270 92 R C -0.765 175.531 176.300 -0.008 0.000 1.052 92 R CA -0.616 55.489 56.100 0.007 0.000 0.902 92 R CB 2.163 32.483 30.300 0.034 0.000 1.233 92 R HN 0.724 nan 8.270 nan 0.000 0.455 93 T N -0.109 114.436 114.554 -0.016 0.000 2.928 93 T HA 0.326 4.679 4.350 0.005 0.000 0.305 93 T C 1.079 175.765 174.700 -0.023 0.000 1.035 93 T CA 1.548 63.629 62.100 -0.032 0.000 1.145 93 T CB 0.697 69.544 68.868 -0.035 0.000 0.963 93 T HN 0.831 nan 8.240 nan 0.000 0.545 94 G N 3.637 112.404 108.800 -0.056 0.000 2.307 94 G HA2 -0.176 3.787 3.960 0.005 0.000 0.210 94 G HA3 -0.176 3.787 3.960 0.005 0.000 0.210 94 G C -0.124 174.744 174.900 -0.053 0.000 1.005 94 G CA -0.057 45.009 45.100 -0.057 0.000 0.634 94 G HN 0.807 nan 8.290 nan 0.000 0.496 95 D N 1.902 122.274 120.400 -0.048 0.000 2.458 95 D HA 0.435 5.078 4.640 0.005 0.000 0.243 95 D C 0.332 176.570 176.300 -0.103 0.000 1.146 95 D CA 0.832 54.794 54.000 -0.064 0.000 0.877 95 D CB 1.015 41.782 40.800 -0.054 0.000 1.176 95 D HN 0.092 nan 8.370 nan 0.000 0.461 96 T N 3.635 118.095 114.554 -0.157 0.000 2.727 96 T HA 0.393 4.746 4.350 0.005 0.000 0.298 96 T C 0.495 175.022 174.700 -0.288 0.000 0.942 96 T CA -0.333 61.636 62.100 -0.217 0.000 0.997 96 T CB 0.043 68.717 68.868 -0.324 0.000 0.917 96 T HN 0.149 nan 8.240 nan 0.000 0.487 97 I N 2.572 123.028 120.570 -0.189 0.000 2.404 97 I HA 0.383 4.556 4.170 0.005 0.000 0.293 97 I C 0.439 176.473 176.117 -0.138 0.000 0.992 97 I CA -0.367 60.823 61.300 -0.183 0.000 1.149 97 I CB 1.834 39.748 38.000 -0.144 0.000 1.315 97 I HN 0.466 nan 8.210 nan 0.000 0.446 98 S N 2.855 118.466 115.700 -0.150 0.000 2.621 98 S HA 0.965 5.438 4.470 0.005 0.000 0.302 98 S C 0.098 174.685 174.600 -0.021 0.000 1.093 98 S CA -0.303 57.856 58.200 -0.069 0.000 1.017 98 S CB 2.070 65.217 63.200 -0.089 0.000 1.077 98 S HN 0.977 nan 8.310 nan 0.000 0.517 99 G N 1.613 110.462 108.800 0.082 0.000 2.404 99 G HA2 0.258 4.221 3.960 0.005 0.000 0.253 99 G HA3 0.258 4.221 3.960 0.005 0.000 0.253 99 G C -2.103 172.904 174.900 0.178 0.000 1.253 99 G CA -0.779 44.394 45.100 0.121 0.000 0.917 99 G HN 0.567 nan 8.290 nan 0.000 0.480 100 K N -0.011 120.418 120.400 0.048 0.000 2.221 100 K HA 0.773 5.096 4.320 0.005 0.000 0.243 100 K C -0.239 176.366 176.600 0.009 0.000 0.968 100 K CA -0.688 55.553 56.287 -0.076 0.000 0.846 100 K CB 2.244 34.634 32.500 -0.183 0.000 1.141 100 K HN 0.698 nan 8.250 nan 0.000 0.434 101 I N -1.635 118.951 120.570 0.027 0.000 3.074 101 I HA 0.629 4.802 4.170 0.005 0.000 0.310 101 I C -1.322 174.910 176.117 0.190 0.000 1.153 101 I CA -1.444 59.939 61.300 0.138 0.000 0.993 101 I CB 2.372 40.483 38.000 0.184 0.000 1.237 101 I HN 0.612 nan 8.210 nan 0.000 0.443 102 R N 1.746 122.402 120.500 0.261 0.000 2.621 102 R HA 0.706 5.049 4.340 0.005 0.000 0.284 102 R C -3.201 173.128 176.300 0.048 0.000 0.998 102 R CA -1.775 54.433 56.100 0.181 0.000 0.895 102 R CB 1.341 31.687 30.300 0.077 0.000 1.195 102 R HN 0.274 nan 8.270 nan 0.000 0.450 103 P HA 0.033 nan 4.420 nan 0.000 0.267 103 P C -2.386 174.623 177.300 -0.485 0.000 1.195 103 P CA -0.748 61.835 63.100 -0.861 0.000 0.773 103 P CB -0.032 31.417 31.700 -0.418 0.000 0.837 104 P HA 0.075 nan 4.420 nan 0.000 0.268 104 P C -0.297 176.912 177.300 -0.153 0.000 1.205 104 P CA 0.342 63.318 63.100 -0.207 0.000 0.771 104 P CB 0.429 32.046 31.700 -0.139 0.000 0.858 105 K N 1.411 121.753 120.400 -0.096 0.000 2.117 105 K HA 0.164 4.487 4.320 0.005 0.000 0.240 105 K C 0.126 176.686 176.600 -0.066 0.000 1.031 105 K CA -0.572 55.672 56.287 -0.073 0.000 0.909 105 K CB 0.282 32.751 32.500 -0.052 0.000 1.097 105 K HN 0.400 nan 8.250 nan 0.000 0.492 106 E N 0.674 120.842 120.200 -0.053 0.000 2.562 106 E HA -0.046 4.306 4.350 0.005 0.000 0.241 106 E C 0.560 177.130 176.600 -0.051 0.000 1.136 106 E CA 0.564 56.936 56.400 -0.047 0.000 0.952 106 E CB -0.370 29.308 29.700 -0.037 0.000 0.975 106 E HN 0.848 nan 8.360 nan 0.000 0.494 107 G N 3.170 111.935 108.800 -0.058 0.000 2.296 107 G HA2 -0.195 3.768 3.960 0.005 0.000 0.188 107 G HA3 -0.195 3.768 3.960 0.005 0.000 0.188 107 G C 0.171 175.022 174.900 -0.082 0.000 1.000 107 G CA -0.479 44.583 45.100 -0.064 0.000 0.672 107 G HN 0.476 nan 8.290 nan 0.000 0.483 108 E N -0.577 119.569 120.200 -0.090 0.000 2.561 108 E HA 0.725 5.078 4.350 0.005 0.000 0.254 108 E C 0.843 177.360 176.600 -0.139 0.000 1.213 108 E CA -0.756 55.580 56.400 -0.107 0.000 0.995 108 E CB 0.972 30.615 29.700 -0.094 0.000 1.233 108 E HN 0.142 nan 8.360 nan 0.000 0.556 109 R N -0.513 119.866 120.500 -0.201 0.000 2.531 109 R HA 0.185 4.528 4.340 0.005 0.000 0.316 109 R C -0.815 175.069 176.300 -0.693 0.000 0.955 109 R CA -0.045 55.752 56.100 -0.506 0.000 1.120 109 R CB 0.683 30.518 30.300 -0.774 0.000 1.361 109 R HN 0.408 nan 8.270 nan 0.000 0.534 110 Y N -1.062 119.299 120.300 0.101 0.000 2.504 110 Y HA 0.318 4.870 4.550 0.004 0.000 0.344 110 Y C -0.263 175.809 175.900 0.286 0.000 1.023 110 Y CA -1.396 56.873 58.100 0.281 0.000 1.020 110 Y CB 0.906 39.585 38.460 0.365 0.000 1.282 110 Y HN -0.206 nan 8.280 nan 0.000 0.454 111 F N 1.907 122.141 119.950 0.473 0.000 2.595 111 F HA 0.332 4.862 4.527 0.005 0.000 0.359 111 F C 0.802 176.799 175.800 0.327 0.000 1.147 111 F CA 0.535 58.724 58.000 0.314 0.000 1.341 111 F CB 0.425 39.572 39.000 0.244 0.000 1.104 111 F HN 0.538 nan 8.300 nan 0.000 0.603 112 A N 2.944 126.000 122.820 0.393 0.000 2.384 112 A HA 0.657 4.980 4.320 0.005 0.000 0.312 112 A C -1.413 176.318 177.584 0.245 0.000 1.113 112 A CA -0.865 51.380 52.037 0.346 0.000 0.779 112 A CB 1.251 20.432 19.000 0.302 0.000 1.307 112 A HN 0.651 nan 8.150 nan 0.000 0.436 113 L N 1.974 123.301 121.223 0.173 0.000 2.407 113 L HA 0.261 4.604 4.340 0.005 0.000 0.282 113 L C 0.729 177.653 176.870 0.091 0.000 1.110 113 L CA 0.181 55.080 54.840 0.099 0.000 0.863 113 L CB 0.168 42.242 42.059 0.026 0.000 1.207 113 L HN 0.813 nan 8.230 nan 0.000 0.454 114 L N 4.136 125.408 121.223 0.083 0.000 2.130 114 L HA 0.211 4.554 4.340 0.005 0.000 0.200 114 L C 0.499 177.404 176.870 0.057 0.000 1.075 114 L CA 0.854 55.734 54.840 0.067 0.000 0.768 114 L CB 0.093 42.183 42.059 0.051 0.000 0.933 114 L HN 0.601 nan 8.230 nan 0.000 0.451 115 K N -0.525 119.900 120.400 0.042 0.000 2.507 115 K HA 0.416 4.738 4.320 0.005 0.000 0.251 115 K C -1.448 175.159 176.600 0.012 0.000 0.943 115 K CA -0.687 55.627 56.287 0.045 0.000 0.794 115 K CB 2.297 34.821 32.500 0.041 0.000 1.188 115 K HN -0.216 nan 8.250 nan 0.000 0.428 116 V N 4.650 124.546 119.914 -0.029 0.000 2.455 116 V HA 0.068 4.191 4.120 0.005 0.000 0.273 116 V C 0.552 176.568 176.094 -0.131 0.000 1.045 116 V CA -0.195 61.996 62.300 -0.181 0.000 0.976 116 V CB 0.979 32.470 31.823 -0.554 0.000 0.993 116 V HN 0.781 nan 8.190 nan 0.000 0.475 117 N N 3.154 121.800 118.700 -0.091 0.000 2.511 117 N HA 0.132 4.874 4.740 0.005 0.000 0.190 117 N C 0.462 175.922 175.510 -0.084 0.000 1.037 117 N CA 0.514 53.540 53.050 -0.040 0.000 0.895 117 N CB 0.646 39.148 38.487 0.025 0.000 1.149 117 N HN 0.687 nan 8.380 nan 0.000 0.437 118 E N 0.252 120.374 120.200 -0.131 0.000 2.248 118 E HA 0.460 4.813 4.350 0.005 0.000 0.267 118 E C -1.379 175.074 176.600 -0.246 0.000 0.877 118 E CA -0.459 55.846 56.400 -0.160 0.000 0.759 118 E CB 3.170 32.782 29.700 -0.147 0.000 1.182 118 E HN -0.258 nan 8.360 nan 0.000 0.418 119 V N 4.492 124.266 119.914 -0.233 0.000 2.409 119 V HA 0.187 4.310 4.120 0.005 0.000 0.290 119 V C -0.179 175.756 176.094 -0.264 0.000 1.017 119 V CA -0.614 61.535 62.300 -0.251 0.000 0.841 119 V CB 1.236 32.944 31.823 -0.191 0.000 1.003 119 V HN 0.796 nan 8.190 nan 0.000 0.426 120 N N 4.409 122.847 118.700 -0.437 0.000 2.800 120 N HA -0.233 4.509 4.740 0.005 0.000 0.250 120 N C 0.052 175.355 175.510 -0.346 0.000 1.078 120 N CA 1.350 54.118 53.050 -0.470 0.000 0.804 120 N CB -1.276 36.928 38.487 -0.472 0.000 1.135 120 N HN 0.818 nan 8.380 nan 0.000 0.565 121 F N -2.156 117.697 119.950 -0.162 0.000 2.986 121 F HA -0.217 4.313 4.527 0.005 0.000 0.309 121 F C 0.432 176.177 175.800 -0.092 0.000 0.884 121 F CA 0.764 58.693 58.000 -0.119 0.000 1.263 121 F CB -1.495 37.432 39.000 -0.122 0.000 1.315 121 F HN 0.172 nan 8.300 nan 0.000 0.595 122 D N -0.251 120.154 120.400 0.008 0.000 2.665 122 D HA 0.268 4.911 4.640 0.005 0.000 0.287 122 D C -0.755 175.563 176.300 0.031 0.000 1.266 122 D CA -0.816 53.221 54.000 0.061 0.000 0.830 122 D CB 1.494 42.382 40.800 0.147 0.000 1.356 122 D HN -0.032 nan 8.370 nan 0.000 0.437 123 K N 1.669 122.103 120.400 0.057 0.000 2.412 123 K HA 0.154 4.477 4.320 0.005 0.000 0.284 123 K C -1.776 174.854 176.600 0.049 0.000 1.046 123 K CA -1.099 55.216 56.287 0.047 0.000 0.999 123 K CB 0.690 33.227 32.500 0.061 0.000 0.941 123 K HN 0.118 nan 8.250 nan 0.000 0.474 124 P HA -0.195 nan 4.420 nan 0.000 0.220 124 P C 0.088 177.512 177.300 0.207 0.000 1.142 124 P CA 1.445 64.520 63.100 -0.043 0.000 0.801 124 P CB 0.222 31.801 31.700 -0.201 0.000 0.764 125 E N -1.972 118.349 120.200 0.202 0.000 2.624 125 E HA 0.150 4.503 4.350 0.005 0.000 0.210 125 E C 0.196 176.866 176.600 0.117 0.000 0.997 125 E CA -0.265 56.256 56.400 0.201 0.000 0.999 125 E CB 0.081 29.883 29.700 0.170 0.000 1.040 125 E HN 0.406 nan 8.360 nan 0.000 0.469 130 K N 1.492 121.862 120.400 -0.050 0.000 2.144 130 K HA 0.520 4.843 4.320 0.005 0.000 0.270 130 K C 0.643 177.245 176.600 0.003 0.000 1.005 130 K CA -0.551 55.730 56.287 -0.011 0.000 0.932 130 K CB 1.688 34.181 32.500 -0.011 0.000 1.021 130 K HN 0.308 nan 8.250 nan 0.000 0.462 131 I N 3.224 123.824 120.570 0.051 0.000 2.754 131 I HA -0.145 4.028 4.170 0.005 0.000 0.285 131 I C 1.844 177.976 176.117 0.025 0.000 1.166 131 I CA 0.171 61.531 61.300 0.100 0.000 1.417 131 I CB 0.468 38.620 38.000 0.253 0.000 1.382 131 I HN 0.723 nan 8.210 nan 0.000 0.588 132 L N 5.373 126.531 121.223 -0.108 0.000 2.051 132 L HA -0.265 4.078 4.340 0.005 0.000 0.214 132 L C 1.993 178.698 176.870 -0.275 0.000 1.076 132 L CA 2.171 56.833 54.840 -0.297 0.000 0.758 132 L CB -0.305 41.448 42.059 -0.510 0.000 0.890 132 L HN 0.528 nan 8.230 nan 0.000 0.433 133 F N 0.350 120.287 119.950 -0.022 0.000 2.494 133 F HA -0.130 4.401 4.527 0.006 0.000 0.298 133 F C 1.471 177.260 175.800 -0.018 0.000 1.106 133 F CA 0.800 58.788 58.000 -0.020 0.000 1.452 133 F CB -0.393 38.598 39.000 -0.016 0.000 1.085 133 F HN 0.324 nan 8.300 nan 0.000 0.569 134 E N -0.112 120.155 120.200 0.111 0.000 3.582 134 E HA 0.228 4.581 4.350 0.005 0.000 0.217 134 E C -0.876 175.731 176.600 0.013 0.000 1.092 134 E CA -0.342 56.093 56.400 0.059 0.000 1.365 134 E CB -0.226 29.511 29.700 0.060 0.000 1.278 134 E HN 0.166 nan 8.360 nan 0.000 0.439 135 N N 1.511 120.202 118.700 -0.015 0.000 2.314 135 N HA 0.351 5.093 4.740 0.005 0.000 0.304 135 N C -0.225 175.268 175.510 -0.028 0.000 1.073 135 N CA -0.638 52.396 53.050 -0.027 0.000 0.822 135 N CB 2.026 40.485 38.487 -0.048 0.000 1.280 135 N HN 0.227 nan 8.380 nan 0.000 0.489 136 L N 1.600 122.809 121.223 -0.023 0.000 2.462 136 L HA 0.153 4.496 4.340 0.005 0.000 0.272 136 L C 0.587 177.438 176.870 -0.031 0.000 1.166 136 L CA 0.142 54.968 54.840 -0.022 0.000 0.880 136 L CB -0.247 41.803 42.059 -0.016 0.000 1.142 136 L HN 0.492 nan 8.230 nan 0.000 0.473 137 T N 1.864 116.399 114.554 -0.033 0.000 4.098 137 T HA 0.257 4.609 4.350 0.005 0.000 0.291 137 T C -2.072 172.606 174.700 -0.037 0.000 1.440 137 T CA -1.367 60.707 62.100 -0.042 0.000 1.164 137 T CB -0.560 68.281 68.868 -0.046 0.000 1.313 137 T HN 0.369 nan 8.240 nan 0.000 0.951 138 P HA 0.014 nan 4.420 nan 0.000 0.269 138 P C 0.224 177.504 177.300 -0.033 0.000 1.211 138 P CA -0.771 62.312 63.100 -0.028 0.000 0.781 138 P CB 0.423 32.108 31.700 -0.025 0.000 0.877 139 L N 2.894 124.101 121.223 -0.027 0.000 2.694 139 L HA -0.026 4.317 4.340 0.005 0.000 0.287 139 L C 1.274 178.126 176.870 -0.030 0.000 1.249 139 L CA 0.706 55.530 54.840 -0.027 0.000 1.177 139 L CB -2.374 39.675 42.059 -0.017 0.000 1.435 139 L HN 0.656 nan 8.230 nan 0.000 0.440 140 H N 2.777 121.822 119.070 -0.042 0.000 4.197 140 H HA 0.210 4.768 4.556 0.005 0.000 0.235 140 H C 0.869 176.176 175.328 -0.036 0.000 0.536 140 H CA 0.705 56.725 56.048 -0.046 0.000 1.232 140 H CB -1.010 28.716 29.762 -0.060 0.000 1.394 140 H HN 1.031 nan 8.280 nan 0.000 0.909 141 A N 2.244 125.047 122.820 -0.029 0.000 2.188 141 A HA 0.347 4.670 4.320 0.005 0.000 0.243 141 A C 0.480 178.055 177.584 -0.015 0.000 1.509 141 A CA 0.041 52.065 52.037 -0.021 0.000 1.574 141 A CB -0.281 18.710 19.000 -0.014 0.000 1.049 141 A HN 0.582 nan 8.150 nan 0.000 0.850 142 N N 0.182 118.871 118.700 -0.018 0.000 2.594 142 N HA 0.095 4.838 4.740 0.005 0.000 0.237 142 N C 0.585 176.088 175.510 -0.011 0.000 1.057 142 N CA 1.025 54.069 53.050 -0.011 0.000 0.883 142 N CB 0.274 38.754 38.487 -0.012 0.000 1.538 142 N HN 0.736 nan 8.380 nan 0.000 0.451 143 S N 1.326 117.013 115.700 -0.021 0.000 2.474 143 S HA 0.435 4.908 4.470 0.005 0.000 0.320 143 S C 0.135 174.713 174.600 -0.036 0.000 1.067 143 S CA -0.827 57.360 58.200 -0.021 0.000 1.127 143 S CB 1.902 65.088 63.200 -0.023 0.000 0.971 143 S HN 0.169 nan 8.310 nan 0.000 0.472 144 R N 2.440 122.928 120.500 -0.020 0.000 2.861 144 R HA 0.292 4.635 4.340 0.005 0.000 0.268 144 R C -0.850 175.413 176.300 -0.062 0.000 1.027 144 R CA -0.031 56.055 56.100 -0.024 0.000 1.163 144 R CB 0.225 30.532 30.300 0.011 0.000 1.060 144 R HN 0.801 nan 8.270 nan 0.000 0.483 145 L N 3.497 124.670 121.223 -0.085 0.000 2.462 145 L HA 0.382 4.725 4.340 0.005 0.000 0.255 145 L C 0.169 177.106 176.870 0.111 0.000 1.076 145 L CA -0.470 54.242 54.840 -0.213 0.000 0.920 145 L CB 1.277 43.081 42.059 -0.425 0.000 1.214 145 L HN 0.670 nan 8.230 nan 0.000 0.472 153 S N -0.217 115.458 115.700 -0.041 0.000 2.625 153 S HA 0.444 4.917 4.470 0.005 0.000 0.258 153 S C 1.797 176.375 174.600 -0.038 0.000 1.256 153 S CA 0.887 59.060 58.200 -0.044 0.000 0.983 153 S CB 0.621 63.782 63.200 -0.065 0.000 1.032 153 S HN 0.603 nan 8.310 nan 0.000 0.572 154 T N -2.393 112.136 114.554 -0.041 0.000 3.010 154 T HA 0.136 4.489 4.350 0.005 0.000 0.252 154 T C 1.427 176.102 174.700 -0.042 0.000 1.047 154 T CA 0.564 62.645 62.100 -0.033 0.000 1.140 154 T CB -0.679 68.170 68.868 -0.033 0.000 0.885 154 T HN 0.601 nan 8.240 nan 0.000 0.464 155 E N 1.379 121.541 120.200 -0.063 0.000 2.086 155 E HA -0.226 4.127 4.350 0.005 0.000 0.200 155 E C 1.941 178.510 176.600 -0.051 0.000 1.012 155 E CA 1.419 57.779 56.400 -0.067 0.000 0.812 155 E CB -0.260 29.388 29.700 -0.086 0.000 0.743 155 E HN 0.404 nan 8.360 nan 0.000 0.453 156 D N 0.444 120.809 120.400 -0.059 0.000 2.311 156 D HA -0.138 4.504 4.640 0.005 0.000 0.212 156 D C 1.810 178.100 176.300 -0.016 0.000 0.972 156 D CA 0.528 54.499 54.000 -0.047 0.000 0.887 156 D CB 0.005 40.772 40.800 -0.054 0.000 0.915 156 D HN 0.179 nan 8.370 nan 0.000 0.497 157 L N -0.110 121.107 121.223 -0.010 0.000 2.017 157 L HA -0.170 4.173 4.340 0.005 0.000 0.208 157 L C 2.489 179.375 176.870 0.026 0.000 1.073 157 L CA 1.314 56.160 54.840 0.011 0.000 0.745 157 L CB -0.642 41.427 42.059 0.018 0.000 0.894 157 L HN 0.044 nan 8.230 nan 0.000 0.432 158 T N -0.033 114.534 114.554 0.022 0.000 2.643 158 T HA -0.199 4.154 4.350 0.005 0.000 0.264 158 T C 2.005 176.722 174.700 0.029 0.000 1.045 158 T CA 1.340 63.459 62.100 0.032 0.000 1.155 158 T CB -0.435 68.446 68.868 0.022 0.000 0.863 158 T HN 0.436 nan 8.240 nan 0.000 0.420 159 A N 1.867 124.695 122.820 0.013 0.000 1.997 159 A HA -0.234 4.089 4.320 0.005 0.000 0.221 159 A C 2.402 180.006 177.584 0.033 0.000 1.172 159 A CA 1.542 53.590 52.037 0.019 0.000 0.645 159 A CB -0.418 18.583 19.000 0.002 0.000 0.813 159 A HN 0.211 nan 8.150 nan 0.000 0.454 160 R N -1.059 119.461 120.500 0.033 0.000 2.066 160 R HA 0.059 4.402 4.340 0.005 0.000 0.224 160 R C 2.231 178.571 176.300 0.066 0.000 1.122 160 R CA 1.218 57.344 56.100 0.044 0.000 0.974 160 R CB -1.413 28.907 30.300 0.033 0.000 0.871 160 R HN 0.406 nan 8.270 nan 0.000 0.435 161 V N 2.225 122.183 119.914 0.073 0.000 2.255 161 V HA -0.252 3.871 4.120 0.005 0.000 0.247 161 V C 2.585 178.749 176.094 0.117 0.000 1.051 161 V CA 1.722 64.091 62.300 0.115 0.000 1.018 161 V CB -0.639 31.252 31.823 0.113 0.000 0.641 161 V HN 0.205 nan 8.190 nan 0.000 0.445 162 L N -0.154 121.113 121.223 0.074 0.000 2.021 162 L HA -0.294 4.049 4.340 0.005 0.000 0.215 162 L C 2.381 179.271 176.870 0.034 0.000 1.074 162 L CA 2.165 57.033 54.840 0.045 0.000 0.760 162 L CB -0.533 41.549 42.059 0.038 0.000 0.889 162 L HN 0.380 nan 8.230 nan 0.000 0.433 163 D N -0.692 119.736 120.400 0.047 0.000 2.309 163 D HA -0.137 4.505 4.640 0.005 0.000 0.212 163 D C 2.114 178.440 176.300 0.043 0.000 0.968 163 D CA 1.003 55.028 54.000 0.042 0.000 0.882 163 D CB 0.175 41.005 40.800 0.050 0.000 0.918 163 D HN 0.405 nan 8.370 nan 0.000 0.503 164 L N -0.421 120.852 121.223 0.082 0.000 2.253 164 L HA 0.116 4.458 4.340 0.005 0.000 0.205 164 L C 2.511 179.365 176.870 -0.026 0.000 1.078 164 L CA 0.520 55.440 54.840 0.133 0.000 0.805 164 L CB -0.237 42.006 42.059 0.308 0.000 0.963 164 L HN -0.119 nan 8.230 nan 0.000 0.459 165 A N 0.206 122.933 122.820 -0.155 0.000 1.854 165 A HA -0.075 4.248 4.320 0.005 0.000 0.214 165 A C 1.428 178.826 177.584 -0.309 0.000 1.192 165 A CA 1.580 53.286 52.037 -0.551 0.000 0.611 165 A CB -0.309 18.459 19.000 -0.387 0.000 0.832 165 A HN 0.422 nan 8.150 nan 0.000 0.442 166 S N -0.580 115.033 115.700 -0.145 0.000 2.204 166 S HA 0.471 4.943 4.470 0.005 0.000 0.147 166 S C -3.125 171.449 174.600 -0.044 0.000 1.711 166 S CA -1.494 56.652 58.200 -0.089 0.000 1.274 166 S CB 0.566 63.731 63.200 -0.057 0.000 1.257 166 S HN 0.141 nan 8.310 nan 0.000 0.404 167 P HA 0.120 nan 4.420 nan 0.000 0.260 167 P C -0.439 176.851 177.300 -0.016 0.000 1.172 167 P CA 0.382 63.471 63.100 -0.019 0.000 0.760 167 P CB 0.255 31.943 31.700 -0.021 0.000 0.773 168 I N 2.436 122.999 120.570 -0.010 0.000 2.437 168 I HA 0.561 4.734 4.170 0.005 0.000 0.298 168 I C 1.067 177.163 176.117 -0.035 0.000 0.984 168 I CA -0.064 61.226 61.300 -0.017 0.000 1.214 168 I CB 1.874 39.868 38.000 -0.010 0.000 1.365 168 I HN 0.353 nan 8.210 nan 0.000 0.469 169 G N 4.018 112.792 108.800 -0.043 0.000 2.569 169 G HA2 0.518 4.481 3.960 0.005 0.000 0.300 169 G HA3 0.518 4.481 3.960 0.005 0.000 0.300 169 G C -0.946 173.911 174.900 -0.071 0.000 1.269 169 G CA -0.907 44.158 45.100 -0.057 0.000 0.959 169 G HN 0.483 nan 8.290 nan 0.000 0.478 170 R N -0.236 120.215 120.500 -0.082 0.000 2.473 170 R HA 0.356 4.699 4.340 0.005 0.000 0.315 170 R C 1.306 177.568 176.300 -0.065 0.000 0.972 170 R CA 1.838 57.890 56.100 -0.080 0.000 1.047 170 R CB 0.096 30.353 30.300 -0.072 0.000 0.932 170 R HN 1.349 nan 8.270 nan 0.000 0.411 171 G N 2.090 110.851 108.800 -0.065 0.000 2.141 171 G HA2 -0.217 3.746 3.960 0.005 0.000 0.231 171 G HA3 -0.217 3.746 3.960 0.005 0.000 0.231 171 G C -0.036 174.819 174.900 -0.075 0.000 0.984 171 G CA -0.544 44.515 45.100 -0.069 0.000 0.660 171 G HN 0.480 nan 8.290 nan 0.000 0.525 172 Q N -0.499 119.263 119.800 -0.063 0.000 2.417 172 Q HA 0.410 4.753 4.340 0.005 0.000 0.241 172 Q C 0.618 176.563 176.000 -0.092 0.000 1.008 172 Q CA -0.083 55.682 55.803 -0.064 0.000 0.901 172 Q CB 0.801 29.519 28.738 -0.034 0.000 1.259 172 Q HN 0.474 nan 8.270 nan 0.000 0.489 173 R N 0.406 120.823 120.500 -0.138 0.000 2.396 173 R HA 0.432 4.775 4.340 0.005 0.000 0.292 173 R C -0.418 175.828 176.300 -0.091 0.000 1.240 173 R CA -0.144 55.779 56.100 -0.295 0.000 1.270 173 R CB 0.183 30.143 30.300 -0.567 0.000 1.108 173 R HN 0.681 nan 8.270 nan 0.000 0.573 174 G N 1.958 110.834 108.800 0.127 0.000 2.412 174 G HA2 0.492 4.455 3.960 0.005 0.000 0.318 174 G HA3 0.492 4.455 3.960 0.005 0.000 0.318 174 G C -1.517 173.611 174.900 0.379 0.000 1.146 174 G CA -0.481 44.743 45.100 0.207 0.000 0.882 174 G HN 0.368 nan 8.290 nan 0.000 0.501 175 L N 1.505 122.868 121.223 0.232 0.000 2.404 175 L HA 0.500 4.843 4.340 0.005 0.000 0.272 175 L C -0.528 176.347 176.870 0.008 0.000 0.980 175 L CA -0.508 54.414 54.840 0.137 0.000 0.836 175 L CB 1.632 43.800 42.059 0.182 0.000 1.238 175 L HN 0.438 nan 8.230 nan 0.000 0.408 176 I N 5.716 126.262 120.570 -0.039 0.000 2.301 176 I HA 0.256 4.428 4.170 0.005 0.000 0.292 176 I C -0.435 175.589 176.117 -0.155 0.000 1.046 176 I CA -0.650 60.600 61.300 -0.084 0.000 1.282 176 I CB 1.304 39.271 38.000 -0.055 0.000 1.409 176 I HN 0.225 nan 8.210 nan 0.000 0.484 177 V N 6.921 126.677 119.914 -0.263 0.000 2.368 177 V HA 0.534 4.657 4.120 0.005 0.000 0.266 177 V C 0.455 176.406 176.094 -0.237 0.000 1.045 177 V CA -0.257 61.835 62.300 -0.347 0.000 0.899 177 V CB 0.888 32.325 31.823 -0.643 0.000 1.006 177 V HN 0.815 nan 8.190 nan 0.000 0.470 178 A N 8.238 130.942 122.820 -0.194 0.000 2.393 178 A HA 0.983 5.306 4.320 0.005 0.000 0.306 178 A C -2.919 174.593 177.584 -0.121 0.000 1.050 178 A CA -1.752 50.212 52.037 -0.122 0.000 0.724 178 A CB 2.142 21.090 19.000 -0.086 0.000 1.248 178 A HN 0.579 nan 8.150 nan 0.000 0.424 179 P HA 0.560 nan 4.420 nan 0.000 0.280 179 P C -2.789 174.477 177.300 -0.056 0.000 1.272 179 P CA -1.749 61.307 63.100 -0.073 0.000 0.819 179 P CB -0.192 31.477 31.700 -0.051 0.000 1.122 180 P HA 0.097 nan 4.420 nan 0.000 0.272 180 P C -0.375 176.910 177.300 -0.025 0.000 1.240 180 P CA -0.134 62.942 63.100 -0.040 0.000 0.791 180 P CB -0.030 31.645 31.700 -0.040 0.000 0.978 181 K N -0.691 119.699 120.400 -0.017 0.000 3.177 181 K HA -0.192 4.131 4.320 0.005 0.000 0.266 181 K C 0.122 176.725 176.600 0.005 0.000 0.937 181 K CA 0.864 57.150 56.287 -0.001 0.000 0.702 181 K CB -2.480 30.018 32.500 -0.004 0.000 1.365 181 K HN 0.579 nan 8.250 nan 0.000 0.466 182 A N -0.046 122.777 122.820 0.006 0.000 2.606 182 A HA 0.508 4.831 4.320 0.005 0.000 0.290 182 A C 1.207 178.813 177.584 0.038 0.000 1.174 182 A CA 0.585 52.630 52.037 0.014 0.000 0.958 182 A CB 0.430 19.428 19.000 -0.003 0.000 1.194 182 A HN 0.919 nan 8.150 nan 0.000 0.526 183 G N 1.134 109.966 108.800 0.053 0.000 2.198 183 G HA2 -0.363 3.600 3.960 0.005 0.000 0.260 183 G HA3 -0.363 3.600 3.960 0.005 0.000 0.260 183 G C 1.027 175.949 174.900 0.036 0.000 1.025 183 G CA 0.930 46.071 45.100 0.069 0.000 0.769 183 G HN 0.812 nan 8.290 nan 0.000 0.507 184 K N -0.418 119.990 120.400 0.013 0.000 2.148 184 K HA -0.017 4.306 4.320 0.005 0.000 0.204 184 K C 1.449 178.047 176.600 -0.004 0.000 1.050 184 K CA 1.456 57.741 56.287 -0.003 0.000 0.942 184 K CB -0.208 32.277 32.500 -0.025 0.000 0.724 184 K HN 0.369 nan 8.250 nan 0.000 0.446 188 L N 0.489 121.715 121.223 0.005 0.000 2.079 188 L HA -0.203 4.140 4.340 0.005 0.000 0.210 188 L C 2.281 179.156 176.870 0.009 0.000 1.081 188 L CA 2.172 57.017 54.840 0.008 0.000 0.752 188 L CB -0.201 41.861 42.059 0.004 0.000 0.896 188 L HN 0.528 nan 8.230 nan 0.000 0.433 189 Q N -0.941 118.860 119.800 0.001 0.000 2.137 189 Q HA -0.159 4.184 4.340 0.005 0.000 0.198 189 Q C 2.026 178.023 176.000 -0.005 0.000 0.960 189 Q CA 0.863 56.664 55.803 -0.003 0.000 0.847 189 Q CB -0.097 28.634 28.738 -0.012 0.000 0.915 189 Q HN 0.444 nan 8.270 nan 0.000 0.448 190 N N 1.049 119.743 118.700 -0.010 0.000 2.149 190 N HA -0.161 4.582 4.740 0.005 0.000 0.188 190 N C 1.669 177.181 175.510 0.002 0.000 1.019 190 N CA 1.149 54.191 53.050 -0.014 0.000 0.857 190 N CB 0.044 38.523 38.487 -0.013 0.000 0.997 190 N HN 0.260 nan 8.380 nan 0.000 0.426 191 I N 0.679 121.258 120.570 0.016 0.000 2.286 191 I HA -0.148 4.025 4.170 0.005 0.000 0.245 191 I C 2.476 178.619 176.117 0.044 0.000 1.104 191 I CA 0.741 62.061 61.300 0.034 0.000 1.397 191 I CB -0.569 37.452 38.000 0.035 0.000 1.072 191 I HN 0.053 nan 8.210 nan 0.000 0.417 192 A N 0.650 123.491 122.820 0.034 0.000 1.940 192 A HA -0.249 4.074 4.320 0.005 0.000 0.219 192 A C 2.283 179.893 177.584 0.043 0.000 1.176 192 A CA 1.630 53.690 52.037 0.039 0.000 0.631 192 A CB -0.573 18.444 19.000 0.028 0.000 0.814 192 A HN 0.483 nan 8.150 nan 0.000 0.446 193 Q N -1.103 118.712 119.800 0.025 0.000 2.016 193 Q HA -0.112 4.231 4.340 0.005 0.000 0.200 193 Q C 2.487 178.512 176.000 0.043 0.000 0.978 193 Q CA 1.445 57.259 55.803 0.019 0.000 0.833 193 Q CB -0.333 28.390 28.738 -0.026 0.000 0.895 193 Q HN 0.604 nan 8.270 nan 0.000 0.427 194 S N 0.562 116.279 115.700 0.028 0.000 2.380 194 S HA -0.185 4.288 4.470 0.005 0.000 0.229 194 S C 1.875 176.559 174.600 0.139 0.000 1.043 194 S CA 1.167 59.403 58.200 0.059 0.000 1.038 194 S CB -0.235 62.999 63.200 0.057 0.000 0.872 194 S HN 0.272 nan 8.310 nan 0.000 0.456 195 I N 0.824 121.484 120.570 0.150 0.000 2.286 195 I HA -0.112 4.061 4.170 0.005 0.000 0.245 195 I C 2.686 178.897 176.117 0.157 0.000 1.104 195 I CA 0.919 62.348 61.300 0.215 0.000 1.397 195 I CB -0.671 37.424 38.000 0.157 0.000 1.072 195 I HN 0.315 nan 8.210 nan 0.000 0.417 196 A N 0.748 123.636 122.820 0.115 0.000 1.865 196 A HA -0.311 4.012 4.320 0.005 0.000 0.217 196 A C 2.331 179.968 177.584 0.089 0.000 1.191 196 A CA 1.942 54.032 52.037 0.088 0.000 0.623 196 A CB -1.199 17.847 19.000 0.077 0.000 0.826 196 A HN 0.547 nan 8.150 nan 0.000 0.444 197 Y N 0.487 120.768 120.300 -0.031 0.000 2.184 197 Y HA -0.131 4.422 4.550 0.005 0.000 0.290 197 Y C 2.361 178.193 175.900 -0.114 0.000 1.129 197 Y CA 1.988 60.053 58.100 -0.058 0.000 1.144 197 Y CB -0.119 38.313 38.460 -0.047 0.000 0.995 197 Y HN 0.309 nan 8.280 nan 0.000 0.513 198 N N -1.108 117.611 118.700 0.031 0.000 2.290 198 N HA -0.087 4.656 4.740 0.005 0.000 0.179 198 N C -0.344 174.788 175.510 -0.630 0.000 1.016 198 N CA 0.953 53.797 53.050 -0.345 0.000 0.871 198 N CB -0.021 38.188 38.487 -0.463 0.000 0.987 198 N HN 0.451 nan 8.380 nan 0.000 0.431 199 H N -0.433 118.649 119.070 0.020 0.000 2.380 199 H HA 0.255 4.814 4.556 0.005 0.000 0.231 199 H C -1.846 173.474 175.328 -0.012 0.000 1.415 199 H CA -1.407 54.639 56.048 -0.002 0.000 1.433 199 H CB 1.437 31.204 29.762 0.008 0.000 1.544 199 H HN 0.102 nan 8.280 nan 0.000 0.503 200 P HA -0.159 nan 4.420 nan 0.000 0.220 200 P C 1.515 178.817 177.300 0.004 0.000 1.148 200 P CA 1.129 64.229 63.100 -0.000 0.000 0.803 200 P CB 0.392 32.067 31.700 -0.042 0.000 0.782 201 D N -0.724 119.687 120.400 0.018 0.000 2.117 201 D HA -0.114 4.529 4.640 0.005 0.000 0.198 201 D C 0.223 176.522 176.300 -0.000 0.000 0.982 201 D CA 0.485 54.486 54.000 0.002 0.000 0.828 201 D CB -1.187 39.621 40.800 0.014 0.000 0.967 201 D HN 0.083 nan 8.370 nan 0.000 0.464 202 C N 1.892 121.208 119.300 0.027 0.000 2.634 202 C HA 0.190 4.653 4.460 0.005 0.000 0.418 202 C C 0.797 175.787 174.990 -0.001 0.000 1.373 202 C CA -0.891 58.132 59.018 0.009 0.000 1.756 202 C CB 0.206 27.956 27.740 0.016 0.000 2.589 202 C HN 0.104 nan 8.230 nan 0.000 0.602 203 V N 6.140 126.043 119.914 -0.017 0.000 2.415 203 V HA 0.107 4.229 4.120 0.005 0.000 0.267 203 V C 0.336 176.433 176.094 0.004 0.000 1.042 203 V CA 0.139 62.427 62.300 -0.020 0.000 1.000 203 V CB 0.099 31.904 31.823 -0.030 0.000 1.015 203 V HN 0.665 nan 8.190 nan 0.000 0.478 207 L N 6.002 127.271 121.223 0.077 0.000 2.376 207 L HA 0.804 5.147 4.340 0.005 0.000 0.275 207 L C -1.417 175.474 176.870 0.034 0.000 0.987 207 L CA -0.007 54.879 54.840 0.076 0.000 0.828 207 L CB 1.529 43.666 42.059 0.131 0.000 1.249 207 L HN 0.591 nan 8.230 nan 0.000 0.409 208 L N 6.399 127.636 121.223 0.024 0.000 2.305 208 L HA 0.414 4.757 4.340 0.005 0.000 0.284 208 L C 0.499 177.376 176.870 0.011 0.000 1.013 208 L CA -0.680 54.164 54.840 0.007 0.000 0.819 208 L CB 1.545 43.610 42.059 0.011 0.000 1.227 208 L HN 0.641 nan 8.230 nan 0.000 0.417 209 I N 1.020 121.577 120.570 -0.021 0.000 2.404 209 I HA -0.030 4.143 4.170 0.005 0.000 0.231 209 I C 0.979 177.105 176.117 0.015 0.000 1.064 209 I CA 1.203 62.491 61.300 -0.020 0.000 1.383 209 I CB -0.179 37.754 38.000 -0.111 0.000 1.171 209 I HN 0.641 nan 8.210 nan 0.000 0.422 210 D N 1.464 121.830 120.400 -0.058 0.000 3.133 210 D HA 0.165 4.808 4.640 0.005 0.000 0.288 210 D C -0.162 176.209 176.300 0.117 0.000 1.346 210 D CA -0.095 53.899 54.000 -0.009 0.000 0.934 210 D CB 0.135 40.848 40.800 -0.145 0.000 1.042 210 D HN 0.085 nan 8.370 nan 0.000 0.506 211 E N 0.190 120.461 120.200 0.118 0.000 2.319 211 E HA 0.258 4.611 4.350 0.005 0.000 0.268 211 E C -0.101 176.622 176.600 0.204 0.000 1.050 211 E CA -0.469 56.000 56.400 0.116 0.000 0.878 211 E CB 0.802 30.535 29.700 0.055 0.000 1.066 211 E HN 0.070 nan 8.360 nan 0.000 0.406 212 R N 4.416 125.048 120.500 0.220 0.000 2.489 212 R HA 0.082 4.425 4.340 0.005 0.000 0.287 212 R C -1.664 174.695 176.300 0.099 0.000 1.053 212 R CA -1.168 55.097 56.100 0.275 0.000 1.036 212 R CB 0.174 30.603 30.300 0.216 0.000 0.966 212 R HN 0.466 nan 8.270 nan 0.000 0.432 213 P HA -0.272 nan 4.420 nan 0.000 0.215 213 P C 1.028 178.326 177.300 -0.004 0.000 1.157 213 P CA 1.319 64.399 63.100 -0.033 0.000 0.874 213 P CB 0.145 31.801 31.700 -0.075 0.000 0.790 214 E N 0.628 120.838 120.200 0.016 0.000 2.160 214 E HA -0.245 4.108 4.350 0.005 0.000 0.195 214 E C 1.827 178.434 176.600 0.013 0.000 0.991 214 E CA 1.515 57.922 56.400 0.013 0.000 0.810 214 E CB -0.983 28.729 29.700 0.020 0.000 0.742 214 E HN 0.215 nan 8.360 nan 0.000 0.466 215 E N 0.776 120.991 120.200 0.024 0.000 2.150 215 E HA -0.080 4.272 4.350 0.005 0.000 0.193 215 E C 2.109 178.715 176.600 0.009 0.000 0.985 215 E CA 1.115 57.526 56.400 0.019 0.000 0.814 215 E CB -0.001 29.716 29.700 0.029 0.000 0.752 215 E HN 0.182 nan 8.360 nan 0.000 0.466 216 V N 0.378 120.295 119.914 0.006 0.000 2.261 216 V HA -0.296 3.827 4.120 0.005 0.000 0.246 216 V C 2.607 178.695 176.094 -0.009 0.000 1.047 216 V CA 2.219 64.516 62.300 -0.004 0.000 1.015 216 V CB -1.435 30.379 31.823 -0.014 0.000 0.642 216 V HN 0.564 nan 8.190 nan 0.000 0.446 217 T N -0.968 113.579 114.554 -0.012 0.000 2.803 217 T HA -0.233 4.120 4.350 0.005 0.000 0.269 217 T C 1.025 175.719 174.700 -0.010 0.000 1.052 217 T CA 1.498 63.590 62.100 -0.013 0.000 1.136 217 T CB -0.334 68.525 68.868 -0.015 0.000 0.864 217 T HN 0.677 nan 8.240 nan 0.000 0.467 221 R N 0.478 120.972 120.500 -0.009 0.000 2.200 221 R HA 0.178 4.521 4.340 0.005 0.000 0.208 221 R C 1.836 178.132 176.300 -0.007 0.000 1.033 221 R CA 0.730 56.825 56.100 -0.009 0.000 1.000 221 R CB 0.361 30.654 30.300 -0.010 0.000 0.906 221 R HN 0.189 nan 8.270 nan 0.000 0.462 222 L N -0.027 121.192 121.223 -0.006 0.000 2.354 222 L HA 0.175 4.518 4.340 0.005 0.000 0.212 222 L C 0.612 177.483 176.870 0.002 0.000 1.091 222 L CA 0.171 55.009 54.840 -0.005 0.000 0.828 222 L CB -0.026 42.028 42.059 -0.008 0.000 0.973 222 L HN -0.145 nan 8.230 nan 0.000 0.461 223 V N 1.512 121.428 119.914 0.004 0.000 2.498 223 V HA 0.102 4.225 4.120 0.005 0.000 0.279 223 V C 0.405 176.506 176.094 0.011 0.000 1.048 223 V CA -0.437 61.870 62.300 0.011 0.000 0.967 223 V CB 1.166 32.997 31.823 0.013 0.000 0.988 223 V HN 0.193 nan 8.190 nan 0.000 0.473 224 K N 4.311 124.722 120.400 0.018 0.000 2.219 224 K HA 0.579 4.902 4.320 0.005 0.000 0.280 224 K C 0.455 177.063 176.600 0.014 0.000 1.104 224 K CA 0.236 56.532 56.287 0.014 0.000 0.925 224 K CB 0.631 33.143 32.500 0.019 0.000 1.261 224 K HN 1.025 nan 8.250 nan 0.000 0.445 225 G N 1.615 110.420 108.800 0.009 0.000 2.356 225 G HA2 -0.085 3.877 3.960 0.005 0.000 0.288 225 G HA3 -0.085 3.877 3.960 0.005 0.000 0.288 225 G C -1.609 173.300 174.900 0.015 0.000 1.302 225 G CA -0.968 44.139 45.100 0.012 0.000 0.887 225 G HN 0.434 nan 8.290 nan 0.000 0.521 226 E N -0.589 119.627 120.200 0.027 0.000 2.259 226 E HA 0.476 4.829 4.350 0.005 0.000 0.281 226 E C -0.627 175.989 176.600 0.027 0.000 1.037 226 E CA -0.314 56.105 56.400 0.030 0.000 0.854 226 E CB 1.408 31.146 29.700 0.062 0.000 1.051 226 E HN 0.296 nan 8.360 nan 0.000 0.409 227 V N 5.828 125.745 119.914 0.005 0.000 2.326 227 V HA 0.211 4.334 4.120 0.005 0.000 0.281 227 V C -0.426 175.658 176.094 -0.017 0.000 1.015 227 V CA -0.644 61.658 62.300 0.004 0.000 0.823 227 V CB 1.521 33.343 31.823 -0.002 0.000 1.009 227 V HN 0.409 nan 8.190 nan 0.000 0.436 228 V N 4.342 124.260 119.914 0.006 0.000 2.459 228 V HA 0.928 5.051 4.120 0.005 0.000 0.295 228 V C 0.269 176.369 176.094 0.010 0.000 1.029 228 V CA -0.321 61.972 62.300 -0.013 0.000 0.874 228 V CB 1.571 33.426 31.823 0.053 0.000 0.985 228 V HN 0.938 nan 8.190 nan 0.000 0.438 229 A N 3.504 126.318 122.820 -0.011 0.000 2.539 229 A HA 0.945 5.268 4.320 0.005 0.000 0.296 229 A C -0.360 177.224 177.584 0.000 0.000 1.073 229 A CA -0.343 51.697 52.037 0.005 0.000 0.700 229 A CB 2.181 21.180 19.000 -0.003 0.000 1.296 229 A HN 1.069 nan 8.150 nan 0.000 0.405 230 S N 0.029 115.748 115.700 0.031 0.000 2.600 230 S HA 0.880 5.353 4.470 0.005 0.000 0.300 230 S C -0.074 174.558 174.600 0.054 0.000 1.087 230 S CA 0.147 58.355 58.200 0.014 0.000 0.965 230 S CB 1.569 64.770 63.200 0.002 0.000 1.089 230 S HN 1.796 nan 8.310 nan 0.000 0.496 231 T N -0.956 113.590 114.554 -0.013 0.000 2.942 231 T HA 0.530 4.883 4.350 0.005 0.000 0.289 231 T C 0.853 175.562 174.700 0.014 0.000 1.044 231 T CA -0.803 61.275 62.100 -0.037 0.000 1.023 231 T CB 0.605 69.337 68.868 -0.226 0.000 1.123 231 T HN 0.890 nan 8.240 nan 0.000 0.512 232 F N 0.108 120.116 119.950 0.097 0.000 2.373 232 F HA 0.060 4.590 4.527 0.004 0.000 0.300 232 F C 1.299 177.142 175.800 0.072 0.000 1.080 232 F CA 0.639 58.699 58.000 0.101 0.000 1.417 232 F CB -1.401 37.620 39.000 0.036 0.000 1.070 232 F HN 0.427 nan 8.300 nan 0.000 0.546 233 D N 0.809 120.909 120.400 -0.499 0.000 2.172 233 D HA -0.173 4.470 4.640 0.005 0.000 0.196 233 D C 0.715 176.945 176.300 -0.117 0.000 0.999 233 D CA 1.596 55.419 54.000 -0.294 0.000 0.856 233 D CB -0.241 40.353 40.800 -0.343 0.000 0.934 233 D HN 0.614 nan 8.370 nan 0.000 0.453 234 E N 0.325 120.450 120.200 -0.125 0.000 2.227 234 E HA 0.419 4.772 4.350 0.005 0.000 0.268 234 E C -2.425 174.048 176.600 -0.211 0.000 0.990 234 E CA -2.105 54.184 56.400 -0.186 0.000 0.856 234 E CB 0.746 30.285 29.700 -0.268 0.000 1.159 234 E HN -0.063 nan 8.360 nan 0.000 0.401 235 P HA -0.066 nan 4.420 nan 0.000 0.268 235 P C 0.126 177.303 177.300 -0.206 0.000 1.208 235 P CA 0.237 63.263 63.100 -0.124 0.000 0.777 235 P CB 0.578 32.221 31.700 -0.094 0.000 0.875 236 A N 2.505 125.354 122.820 0.048 0.000 1.948 236 A HA -0.234 4.089 4.320 0.005 0.000 0.220 236 A C 2.286 179.872 177.584 0.004 0.000 1.177 236 A CA 2.436 54.602 52.037 0.216 0.000 0.636 236 A CB -1.801 17.273 19.000 0.125 0.000 0.815 236 A HN 0.640 nan 8.150 nan 0.000 0.449 237 S N 0.005 115.674 115.700 -0.053 0.000 2.365 237 S HA -0.307 4.166 4.470 0.005 0.000 0.225 237 S C 2.070 176.605 174.600 -0.109 0.000 1.039 237 S CA 1.876 60.033 58.200 -0.070 0.000 1.033 237 S CB -0.432 62.740 63.200 -0.048 0.000 0.887 237 S HN 0.532 nan 8.310 nan 0.000 0.447 238 R N 1.216 121.609 120.500 -0.178 0.000 2.075 238 R HA -0.054 4.289 4.340 0.005 0.000 0.232 238 R C 2.372 178.549 176.300 -0.204 0.000 1.126 238 R CA 2.030 58.009 56.100 -0.202 0.000 0.963 238 R CB -1.103 29.044 30.300 -0.256 0.000 0.858 238 R HN 0.700 nan 8.270 nan 0.000 0.435 239 H N -0.463 118.559 119.070 -0.081 0.000 2.289 239 H HA -0.118 4.441 4.556 0.005 0.000 0.296 239 H C 2.104 177.336 175.328 -0.161 0.000 1.091 239 H CA 1.950 57.933 56.048 -0.108 0.000 1.274 239 H CB -0.673 29.016 29.762 -0.123 0.000 1.364 239 H HN 0.080 nan 8.280 nan 0.000 0.490 240 V N 1.355 121.195 119.914 -0.123 0.000 2.392 240 V HA -0.282 3.840 4.120 0.005 0.000 0.249 240 V C 2.759 178.798 176.094 -0.092 0.000 1.059 240 V CA 2.060 64.192 62.300 -0.279 0.000 1.051 240 V CB -0.653 30.923 31.823 -0.412 0.000 0.658 240 V HN 0.416 nan 8.190 nan 0.000 0.455 241 Q N 0.014 119.786 119.800 -0.046 0.000 2.030 241 Q HA -0.201 4.142 4.340 0.005 0.000 0.204 241 Q C 2.245 178.278 176.000 0.055 0.000 0.986 241 Q CA 2.788 58.596 55.803 0.009 0.000 0.843 241 Q CB -0.139 28.601 28.738 0.003 0.000 0.904 241 Q HN 0.551 nan 8.270 nan 0.000 0.420 242 V N 1.174 121.125 119.914 0.061 0.000 2.287 242 V HA -0.292 3.831 4.120 0.005 0.000 0.248 242 V C 2.437 178.624 176.094 0.155 0.000 1.053 242 V CA 1.998 64.376 62.300 0.130 0.000 1.027 242 V CB -1.490 30.390 31.823 0.095 0.000 0.646 242 V HN 0.525 nan 8.190 nan 0.000 0.447 243 A N -0.690 122.197 122.820 0.110 0.000 1.897 243 A HA -0.101 4.222 4.320 0.005 0.000 0.215 243 A C 1.464 179.247 177.584 0.333 0.000 1.181 243 A CA 0.795 52.940 52.037 0.181 0.000 0.620 243 A CB -0.350 18.634 19.000 -0.028 0.000 0.821 243 A HN 0.624 nan 8.150 nan 0.000 0.443 247 I N 1.679 122.327 120.570 0.129 0.000 2.264 247 I HA -0.144 4.029 4.170 0.005 0.000 0.248 247 I C 2.343 178.422 176.117 -0.063 0.000 1.111 247 I CA 2.052 63.308 61.300 -0.073 0.000 1.382 247 I CB -0.223 37.672 38.000 -0.176 0.000 1.060 247 I HN 0.411 nan 8.210 nan 0.000 0.418 248 E N 0.309 120.506 120.200 -0.005 0.000 2.006 248 E HA -0.284 4.069 4.350 0.005 0.000 0.192 248 E C 2.179 178.766 176.600 -0.023 0.000 0.993 248 E CA 1.217 57.611 56.400 -0.010 0.000 0.808 248 E CB -0.585 29.122 29.700 0.011 0.000 0.764 248 E HN 0.454 nan 8.360 nan 0.000 0.449 249 K N 1.052 121.431 120.400 -0.035 0.000 2.117 249 K HA -0.299 4.024 4.320 0.005 0.000 0.215 249 K C 2.099 178.704 176.600 0.008 0.000 1.053 249 K CA 2.176 58.456 56.287 -0.012 0.000 0.935 249 K CB -0.294 32.206 32.500 -0.001 0.000 0.719 249 K HN 0.124 nan 8.250 nan 0.000 0.460 250 A N 0.930 123.746 122.820 -0.007 0.000 1.873 250 A HA -0.265 4.058 4.320 0.005 0.000 0.218 250 A C 1.990 179.547 177.584 -0.046 0.000 1.193 250 A CA 2.265 54.286 52.037 -0.027 0.000 0.629 250 A CB -0.587 18.372 19.000 -0.068 0.000 0.826 250 A HN 0.436 nan 8.150 nan 0.000 0.447 251 K N -1.282 119.071 120.400 -0.079 0.000 2.097 251 K HA -0.122 4.201 4.320 0.005 0.000 0.206 251 K C 2.313 178.897 176.600 -0.027 0.000 1.049 251 K CA 1.078 57.303 56.287 -0.104 0.000 0.933 251 K CB -0.169 32.220 32.500 -0.185 0.000 0.717 251 K HN 0.202 nan 8.250 nan 0.000 0.442 252 R N 1.231 121.743 120.500 0.019 0.000 2.070 252 R HA -0.063 4.279 4.340 0.005 0.000 0.232 252 R C 2.346 178.740 176.300 0.156 0.000 1.138 252 R CA 1.175 57.329 56.100 0.090 0.000 0.936 252 R CB -1.209 29.131 30.300 0.067 0.000 0.839 252 R HN 0.226 nan 8.270 nan 0.000 0.429 253 L N 0.362 121.641 121.223 0.093 0.000 2.089 253 L HA -0.226 4.117 4.340 0.005 0.000 0.213 253 L C 2.433 179.368 176.870 0.108 0.000 1.079 253 L CA 1.301 56.196 54.840 0.093 0.000 0.758 253 L CB -0.629 41.462 42.059 0.054 0.000 0.891 253 L HN -0.005 nan 8.230 nan 0.000 0.433 254 V N -0.333 119.614 119.914 0.054 0.000 2.453 254 V HA -0.211 3.912 4.120 0.005 0.000 0.247 254 V C 2.152 178.264 176.094 0.030 0.000 1.048 254 V CA 1.475 63.786 62.300 0.018 0.000 1.049 254 V CB -0.423 31.375 31.823 -0.042 0.000 0.672 254 V HN 0.471 nan 8.190 nan 0.000 0.457 255 E N -0.785 119.442 120.200 0.046 0.000 2.455 255 E HA -0.171 4.181 4.350 0.005 0.000 0.202 255 E C 1.090 177.649 176.600 -0.068 0.000 1.045 255 E CA 0.663 57.060 56.400 -0.004 0.000 0.872 255 E CB -0.131 29.574 29.700 0.008 0.000 0.792 255 E HN 0.722 nan 8.360 nan 0.000 0.542 256 H N -0.347 118.727 119.070 0.006 0.000 2.581 256 H HA 0.214 4.773 4.556 0.005 0.000 0.275 256 H C 0.114 175.445 175.328 0.006 0.000 1.126 256 H CA -0.061 55.997 56.048 0.017 0.000 1.097 256 H CB 0.588 30.376 29.762 0.043 0.000 1.626 256 H HN -0.014 nan 8.280 nan 0.000 0.565 257 K N 0.389 120.829 120.400 0.067 0.000 3.407 257 K HA -0.179 4.144 4.320 0.005 0.000 0.312 257 K C 0.069 176.686 176.600 0.029 0.000 1.302 257 K CA 0.585 56.891 56.287 0.031 0.000 0.931 257 K CB -0.727 31.787 32.500 0.022 0.000 1.257 257 K HN 0.232 nan 8.250 nan 0.000 0.454 258 K N 1.162 121.587 120.400 0.042 0.000 2.202 258 K HA 0.108 4.431 4.320 0.005 0.000 0.264 258 K C -0.483 176.114 176.600 -0.005 0.000 1.010 258 K CA -0.341 55.954 56.287 0.013 0.000 0.940 258 K CB 0.584 33.091 32.500 0.012 0.000 0.983 258 K HN 0.022 nan 8.250 nan 0.000 0.475 259 D N 2.137 122.527 120.400 -0.016 0.000 2.396 259 D HA 0.156 4.799 4.640 0.005 0.000 0.225 259 D C -0.472 175.814 176.300 -0.024 0.000 1.121 259 D CA -0.223 53.762 54.000 -0.026 0.000 0.853 259 D CB 1.203 41.983 40.800 -0.033 0.000 1.043 259 D HN 0.024 nan 8.370 nan 0.000 0.500 260 V N 2.894 122.794 119.914 -0.024 0.000 2.837 260 V HA 0.529 4.652 4.120 0.005 0.000 0.310 260 V C 0.508 176.592 176.094 -0.016 0.000 1.059 260 V CA -0.653 61.637 62.300 -0.016 0.000 1.004 260 V CB 1.760 33.575 31.823 -0.014 0.000 1.045 260 V HN 0.370 nan 8.190 nan 0.000 0.465 261 I N 3.209 123.781 120.570 0.003 0.000 2.571 261 I HA 0.465 4.638 4.170 0.005 0.000 0.289 261 I C -1.105 175.038 176.117 0.042 0.000 1.115 261 I CA -0.266 61.043 61.300 0.014 0.000 1.045 261 I CB 2.114 40.121 38.000 0.012 0.000 1.238 261 I HN 0.379 nan 8.210 nan 0.000 0.424 262 I N 6.232 126.841 120.570 0.064 0.000 2.378 262 I HA 0.358 4.531 4.170 0.005 0.000 0.291 262 I C -0.420 175.775 176.117 0.130 0.000 0.992 262 I CA -0.626 60.743 61.300 0.115 0.000 1.154 262 I CB 1.606 39.706 38.000 0.167 0.000 1.315 262 I HN 0.291 nan 8.210 nan 0.000 0.448 263 L N 6.926 128.215 121.223 0.110 0.000 2.270 263 L HA 0.290 4.633 4.340 0.005 0.000 0.286 263 L C -0.591 176.335 176.870 0.095 0.000 1.059 263 L CA -0.672 54.223 54.840 0.091 0.000 0.839 263 L CB 1.037 43.133 42.059 0.061 0.000 1.221 263 L HN 0.414 nan 8.230 nan 0.000 0.431 264 L N 4.238 125.524 121.223 0.105 0.000 2.282 264 L HA 0.265 4.608 4.340 0.005 0.000 0.287 264 L C 0.061 176.912 176.870 -0.032 0.000 1.075 264 L CA -0.001 54.867 54.840 0.047 0.000 0.839 264 L CB 0.593 42.682 42.059 0.049 0.000 1.219 264 L HN 0.345 nan 8.230 nan 0.000 0.434 265 D N 3.513 123.891 120.400 -0.037 0.000 2.402 265 D HA 0.214 4.857 4.640 0.005 0.000 0.235 265 D C -0.139 176.097 176.300 -0.105 0.000 1.226 265 D CA 0.621 54.584 54.000 -0.063 0.000 0.918 265 D CB 0.130 40.906 40.800 -0.039 0.000 1.043 265 D HN 0.607 nan 8.370 nan 0.000 0.506 266 S N 3.414 119.025 115.700 -0.149 0.000 3.956 266 S HA -0.183 4.290 4.470 0.005 0.000 0.685 266 S C 0.896 175.346 174.600 -0.249 0.000 0.569 266 S CA 0.031 58.119 58.200 -0.186 0.000 1.348 266 S CB -1.707 61.404 63.200 -0.148 0.000 0.726 266 S HN 0.515 nan 8.310 nan 0.000 0.895 267 I N 3.979 124.345 120.570 -0.340 0.000 2.194 267 I HA -0.126 4.047 4.170 0.005 0.000 0.246 267 I C 2.472 178.353 176.117 -0.393 0.000 1.093 267 I CA 3.067 64.091 61.300 -0.460 0.000 1.355 267 I CB -0.470 37.071 38.000 -0.765 0.000 1.046 267 I HN 0.929 nan 8.210 nan 0.000 0.413 268 T N -0.644 113.704 114.554 -0.343 0.000 2.788 268 T HA -0.194 4.159 4.350 0.005 0.000 0.268 268 T C 2.179 176.784 174.700 -0.159 0.000 1.044 268 T CA 1.188 63.150 62.100 -0.230 0.000 1.139 268 T CB -0.342 68.423 68.868 -0.171 0.000 0.867 268 T HN 0.334 nan 8.240 nan 0.000 0.454 269 R N 0.200 120.595 120.500 -0.175 0.000 2.073 269 R HA 0.112 4.455 4.340 0.005 0.000 0.229 269 R C 2.438 178.625 176.300 -0.188 0.000 1.120 269 R CA 0.848 56.842 56.100 -0.175 0.000 0.967 269 R CB -1.218 28.969 30.300 -0.188 0.000 0.862 269 R HN 0.389 nan 8.270 nan 0.000 0.436 270 L N 1.199 122.312 121.223 -0.185 0.000 1.997 270 L HA -0.180 4.163 4.340 0.005 0.000 0.216 270 L C 2.210 179.080 176.870 -0.001 0.000 1.074 270 L CA 2.235 56.990 54.840 -0.142 0.000 0.763 270 L CB -1.100 40.844 42.059 -0.191 0.000 0.890 270 L HN 0.163 nan 8.230 nan 0.000 0.434 271 A N -0.612 122.220 122.820 0.020 0.000 1.933 271 A HA -0.192 4.131 4.320 0.005 0.000 0.218 271 A C 2.209 179.855 177.584 0.103 0.000 1.175 271 A CA 1.438 53.562 52.037 0.145 0.000 0.628 271 A CB -0.493 18.583 19.000 0.127 0.000 0.814 271 A HN 0.511 nan 8.150 nan 0.000 0.444 272 R N 0.021 120.525 120.500 0.006 0.000 2.105 272 R HA -0.144 4.199 4.340 0.005 0.000 0.239 272 R C 2.332 178.632 176.300 0.000 0.000 1.135 272 R CA 1.429 57.526 56.100 -0.005 0.000 0.967 272 R CB -1.199 29.069 30.300 -0.054 0.000 0.861 272 R HN 0.534 nan 8.270 nan 0.000 0.442 273 A N 0.951 123.742 122.820 -0.048 0.000 1.845 273 A HA -0.176 4.147 4.320 0.005 0.000 0.215 273 A C 2.017 179.594 177.584 -0.011 0.000 1.195 273 A CA 1.173 53.177 52.037 -0.055 0.000 0.616 273 A CB -0.907 18.014 19.000 -0.132 0.000 0.832 273 A HN 0.258 nan 8.150 nan 0.000 0.443 274 Y N 0.605 120.930 120.300 0.041 0.000 2.193 274 Y HA -0.245 4.307 4.550 0.004 0.000 0.285 274 Y C 2.533 178.466 175.900 0.054 0.000 1.166 274 Y CA 1.509 59.642 58.100 0.055 0.000 1.181 274 Y CB -0.511 37.988 38.460 0.065 0.000 0.976 274 Y HN 0.396 nan 8.280 nan 0.000 0.520 275 N N -0.226 118.590 118.700 0.192 0.000 2.192 275 N HA -0.182 4.561 4.740 0.005 0.000 0.188 275 N C 1.894 177.460 175.510 0.093 0.000 1.013 275 N CA 1.972 55.097 53.050 0.125 0.000 0.863 275 N CB -0.198 38.344 38.487 0.092 0.000 0.990 275 N HN 0.502 nan 8.380 nan 0.000 0.430 276 T N -2.243 112.357 114.554 0.077 0.000 3.044 276 T HA 0.140 4.493 4.350 0.005 0.000 0.250 276 T C 1.694 176.432 174.700 0.062 0.000 1.081 276 T CA 0.281 62.417 62.100 0.061 0.000 1.040 276 T CB 0.127 69.024 68.868 0.048 0.000 0.962 276 T HN -0.073 nan 8.240 nan 0.000 0.506 277 V N 0.918 120.876 119.914 0.074 0.000 3.307 277 V HA 0.320 4.442 4.120 0.005 0.000 0.253 277 V C 1.153 177.307 176.094 0.101 0.000 1.149 277 V CA 0.084 62.426 62.300 0.071 0.000 1.112 277 V CB 0.436 32.283 31.823 0.041 0.000 0.777 277 V HN 0.319 nan 8.190 nan 0.000 0.464 278 V N 2.768 122.761 119.914 0.133 0.000 2.455 278 V HA 0.245 4.368 4.120 0.005 0.000 0.273 278 V C -1.995 174.152 176.094 0.088 0.000 1.045 278 V CA -1.619 60.759 62.300 0.129 0.000 0.976 278 V CB 0.909 32.825 31.823 0.155 0.000 0.993 278 V HN 0.361 nan 8.190 nan 0.000 0.475 279 P HA -0.001 nan 4.420 nan 0.000 0.257 279 P C 0.226 177.556 177.300 0.050 0.000 1.162 279 P CA 0.455 63.588 63.100 0.054 0.000 0.762 279 P CB 0.179 31.908 31.700 0.049 0.000 0.753 285 L N 2.829 124.061 121.223 0.014 0.000 2.360 285 L HA 0.673 5.016 4.340 0.005 0.000 0.271 285 L C 1.243 178.123 176.870 0.017 0.000 1.057 285 L CA 0.178 55.028 54.840 0.018 0.000 0.803 285 L CB 2.122 44.193 42.059 0.019 0.000 1.207 285 L HN 0.788 nan 8.230 nan 0.000 0.445 286 T N -3.147 111.419 114.554 0.021 0.000 3.043 286 T HA 0.306 4.659 4.350 0.005 0.000 0.272 286 T C 0.708 175.422 174.700 0.024 0.000 0.990 286 T CA 0.394 62.506 62.100 0.020 0.000 0.897 286 T CB 0.522 69.403 68.868 0.021 0.000 1.111 286 T HN 0.894 nan 8.240 nan 0.000 0.529 287 G N -1.045 107.770 108.800 0.025 0.000 3.698 287 G HA2 0.425 4.387 3.960 0.005 0.000 0.222 287 G HA3 0.425 4.387 3.960 0.005 0.000 0.222 287 G C 0.734 175.649 174.900 0.025 0.000 0.908 287 G CA 0.256 45.370 45.100 0.025 0.000 1.077 287 G HN 1.375 nan 8.290 nan 0.000 0.709 288 G N -1.241 107.574 108.800 0.025 0.000 2.796 288 G HA2 0.127 4.090 3.960 0.005 0.000 0.198 288 G HA3 0.127 4.090 3.960 0.005 0.000 0.198 288 G C 0.519 175.439 174.900 0.032 0.000 1.062 288 G CA 0.584 45.700 45.100 0.026 0.000 0.752 288 G HN 1.799 nan 8.290 nan 0.000 0.487 289 V N 2.918 122.856 119.914 0.039 0.000 2.432 289 V HA 0.544 4.667 4.120 0.005 0.000 0.275 289 V C 0.101 176.221 176.094 0.044 0.000 1.043 289 V CA -0.387 61.942 62.300 0.048 0.000 0.925 289 V CB 1.395 33.254 31.823 0.061 0.000 0.985 289 V HN 0.386 nan 8.190 nan 0.000 0.466 290 D N 5.179 125.607 120.400 0.046 0.000 2.493 290 D HA 0.090 4.733 4.640 0.005 0.000 0.240 290 D C 0.976 177.300 176.300 0.040 0.000 1.142 290 D CA 0.766 54.791 54.000 0.041 0.000 0.872 290 D CB 1.994 42.824 40.800 0.049 0.000 1.173 290 D HN 0.767 nan 8.370 nan 0.000 0.467 291 A N 5.061 127.896 122.820 0.025 0.000 1.873 291 A HA -0.222 4.100 4.320 0.005 0.000 0.215 291 A C 2.018 179.611 177.584 0.015 0.000 1.186 291 A CA 1.189 53.235 52.037 0.015 0.000 0.616 291 A CB -0.543 18.455 19.000 -0.003 0.000 0.823 291 A HN 0.832 nan 8.150 nan 0.000 0.442 292 N N 0.684 119.390 118.700 0.011 0.000 2.184 292 N HA -0.231 4.512 4.740 0.005 0.000 0.190 292 N C 1.795 177.335 175.510 0.050 0.000 1.011 292 N CA 1.696 54.752 53.050 0.010 0.000 0.867 292 N CB -0.233 38.262 38.487 0.013 0.000 0.993 292 N HN 0.418 nan 8.380 nan 0.000 0.433 293 A N 1.664 124.524 122.820 0.067 0.000 1.855 293 A HA -0.044 4.279 4.320 0.005 0.000 0.215 293 A C 2.348 179.979 177.584 0.079 0.000 1.191 293 A CA 0.826 52.920 52.037 0.095 0.000 0.613 293 A CB -0.923 18.150 19.000 0.122 0.000 0.829 293 A HN 0.355 nan 8.150 nan 0.000 0.442 294 L N -0.482 120.792 121.223 0.085 0.000 2.574 294 L HA -0.316 4.027 4.340 0.005 0.000 0.230 294 L C 2.340 179.246 176.870 0.059 0.000 1.160 294 L CA 1.428 56.319 54.840 0.084 0.000 0.807 294 L CB -0.922 41.166 42.059 0.048 0.000 0.931 294 L HN 0.651 nan 8.230 nan 0.000 0.450 295 H N 0.807 119.830 119.070 -0.079 0.000 2.253 295 H HA -0.161 4.398 4.556 0.004 0.000 0.296 295 H C 2.359 177.605 175.328 -0.137 0.000 1.067 295 H CA 1.632 57.623 56.048 -0.096 0.000 1.245 295 H CB 0.211 29.924 29.762 -0.080 0.000 1.364 295 H HN 0.255 nan 8.280 nan 0.000 0.494 296 R N -0.154 120.104 120.500 -0.403 0.000 2.119 296 R HA -0.140 4.203 4.340 0.005 0.000 0.246 296 R C -0.592 175.489 176.300 -0.365 0.000 1.146 296 R CA 1.669 57.377 56.100 -0.652 0.000 0.962 296 R CB -1.915 27.573 30.300 -1.352 0.000 0.863 296 R HN 0.476 nan 8.270 nan 0.000 0.442 297 P HA -0.123 nan 4.420 nan 0.000 0.213 297 P C 1.092 178.609 177.300 0.361 0.000 1.170 297 P CA 1.232 64.456 63.100 0.206 0.000 0.898 297 P CB -0.189 31.728 31.700 0.362 0.000 0.787 298 K N -0.491 120.042 120.400 0.221 0.000 2.173 298 K HA -0.187 4.136 4.320 0.005 0.000 0.207 298 K C 2.216 178.917 176.600 0.168 0.000 1.046 298 K CA 1.206 57.563 56.287 0.117 0.000 0.929 298 K CB -0.361 32.100 32.500 -0.065 0.000 0.720 298 K HN 0.111 nan 8.250 nan 0.000 0.453 299 R N 0.222 120.770 120.500 0.081 0.000 2.070 299 R HA -0.096 4.247 4.340 0.005 0.000 0.233 299 R C 2.242 178.647 176.300 0.175 0.000 1.137 299 R CA 1.178 57.314 56.100 0.059 0.000 0.945 299 R CB -0.759 29.498 30.300 -0.071 0.000 0.845 299 R HN 0.228 nan 8.270 nan 0.000 0.430 300 F N 0.430 120.446 119.950 0.109 0.000 2.065 300 F HA -0.266 4.264 4.527 0.004 0.000 0.298 300 F C 2.212 178.159 175.800 0.245 0.000 1.112 300 F CA 1.704 59.802 58.000 0.164 0.000 1.212 300 F CB -0.472 38.644 39.000 0.193 0.000 0.975 300 F HN -0.020 nan 8.300 nan 0.000 0.476 301 F N 0.313 120.522 119.950 0.432 0.000 2.186 301 F HA -0.022 4.508 4.527 0.005 0.000 0.299 301 F C 2.409 178.282 175.800 0.122 0.000 1.090 301 F CA 0.844 59.032 58.000 0.313 0.000 1.307 301 F CB -0.620 38.631 39.000 0.418 0.000 1.019 301 F HN 0.049 nan 8.300 nan 0.000 0.489 302 G N -0.220 108.682 108.800 0.170 0.000 2.432 302 G HA2 -0.281 3.682 3.960 0.005 0.000 0.219 302 G HA3 -0.281 3.682 3.960 0.005 0.000 0.219 302 G C 1.740 176.594 174.900 -0.076 0.000 1.135 302 G CA 0.692 45.796 45.100 0.007 0.000 0.767 302 G HN 0.497 nan 8.290 nan 0.000 0.550 303 A N 1.091 123.856 122.820 -0.090 0.000 1.940 303 A HA 0.409 4.731 4.320 0.005 0.000 0.219 303 A C 1.956 179.432 177.584 -0.180 0.000 1.176 303 A CA 1.283 53.219 52.037 -0.169 0.000 0.631 303 A CB -0.871 17.986 19.000 -0.239 0.000 0.814 303 A HN 1.210 nan 8.150 nan 0.000 0.446 304 A N 0.501 123.210 122.820 -0.186 0.000 2.608 304 A HA 0.353 4.676 4.320 0.005 0.000 0.239 304 A C 0.672 178.158 177.584 -0.164 0.000 1.018 304 A CA 1.051 52.980 52.037 -0.180 0.000 0.766 304 A CB -0.322 18.535 19.000 -0.238 0.000 0.928 304 A HN 1.026 nan 8.150 nan 0.000 0.512 305 R N 1.207 121.628 120.500 -0.132 0.000 2.824 305 R HA 0.293 4.636 4.340 0.005 0.000 0.267 305 R C -1.537 174.708 176.300 -0.091 0.000 1.035 305 R CA -0.765 55.268 56.100 -0.111 0.000 0.887 305 R CB 0.529 30.763 30.300 -0.111 0.000 1.262 305 R HN 0.596 nan 8.270 nan 0.000 0.487 306 N N 1.474 120.129 118.700 -0.075 0.000 2.426 306 N HA 0.244 4.987 4.740 0.005 0.000 0.257 306 N C -0.862 174.615 175.510 -0.055 0.000 1.002 306 N CA -0.429 52.585 53.050 -0.061 0.000 0.942 306 N CB 1.655 40.111 38.487 -0.051 0.000 1.112 306 N HN 0.486 nan 8.380 nan 0.000 0.499 307 V N 3.719 123.601 119.914 -0.053 0.000 2.555 307 V HA 0.077 4.200 4.120 0.005 0.000 0.286 307 V C 1.713 177.786 176.094 -0.036 0.000 1.044 307 V CA -0.320 61.952 62.300 -0.048 0.000 1.026 307 V CB 1.084 32.877 31.823 -0.051 0.000 0.981 307 V HN 0.812 nan 8.190 nan 0.000 0.480 308 E N 3.421 123.602 120.200 -0.032 0.000 2.106 308 E HA -0.176 4.177 4.350 0.005 0.000 0.192 308 E C 1.509 178.096 176.600 -0.021 0.000 0.984 308 E CA 1.218 57.604 56.400 -0.024 0.000 0.806 308 E CB 0.276 29.963 29.700 -0.021 0.000 0.750 308 E HN 0.867 nan 8.360 nan 0.000 0.458 309 E N 0.189 120.375 120.200 -0.024 0.000 2.494 309 E HA 0.145 4.498 4.350 0.005 0.000 0.193 309 E C 0.730 177.317 176.600 -0.021 0.000 1.074 309 E CA 0.635 57.022 56.400 -0.021 0.000 0.867 309 E CB 0.489 30.175 29.700 -0.023 0.000 0.924 309 E HN 0.261 nan 8.360 nan 0.000 0.502 310 G N -0.332 108.455 108.800 -0.022 0.000 2.587 310 G HA2 0.338 4.301 3.960 0.005 0.000 0.686 310 G HA3 0.338 4.301 3.960 0.005 0.000 0.686 310 G C 0.109 174.997 174.900 -0.021 0.000 1.236 310 G CA -0.279 44.810 45.100 -0.019 0.000 0.820 310 G HN 0.892 nan 8.290 nan 0.000 0.645 311 G N -1.395 107.395 108.800 -0.018 0.000 2.712 311 G HA2 0.513 4.476 3.960 0.005 0.000 0.683 311 G HA3 0.513 4.476 3.960 0.005 0.000 0.683 311 G C 0.087 174.967 174.900 -0.033 0.000 1.320 311 G CA 0.912 46.000 45.100 -0.019 0.000 0.847 311 G HN 2.970 nan 8.290 nan 0.000 0.553 312 S N -1.307 114.369 115.700 -0.039 0.000 2.543 312 S HA 0.616 5.089 4.470 0.005 0.000 0.273 312 S C -1.388 173.177 174.600 -0.059 0.000 1.152 312 S CA -0.260 57.908 58.200 -0.052 0.000 0.910 312 S CB 1.795 64.964 63.200 -0.052 0.000 1.105 312 S HN 2.110 nan 8.310 nan 0.000 0.465 313 L N 4.200 125.378 121.223 -0.076 0.000 2.301 313 L HA 0.654 4.997 4.340 0.005 0.000 0.278 313 L C 0.153 176.976 176.870 -0.080 0.000 1.022 313 L CA 0.261 55.051 54.840 -0.084 0.000 0.854 313 L CB 1.156 43.143 42.059 -0.119 0.000 1.226 313 L HN 0.957 nan 8.230 nan 0.000 0.429 314 T N 4.840 119.360 114.554 -0.056 0.000 2.837 314 T HA 0.713 5.066 4.350 0.005 0.000 0.285 314 T C -0.262 174.436 174.700 -0.003 0.000 0.984 314 T CA -0.401 61.673 62.100 -0.042 0.000 1.049 314 T CB 0.493 69.338 68.868 -0.037 0.000 0.947 314 T HN 0.443 nan 8.240 nan 0.000 0.472 315 I N 4.870 125.456 120.570 0.026 0.000 2.499 315 I HA 0.439 4.612 4.170 0.005 0.000 0.288 315 I C -0.574 175.688 176.117 0.242 0.000 1.048 315 I CA -1.068 60.323 61.300 0.151 0.000 1.062 315 I CB 1.989 40.131 38.000 0.237 0.000 1.238 315 I HN 0.529 nan 8.210 nan 0.000 0.426 316 I N 5.213 125.915 120.570 0.220 0.000 2.389 316 I HA 0.683 4.856 4.170 0.005 0.000 0.288 316 I C -0.067 176.147 176.117 0.163 0.000 0.999 316 I CA -0.454 60.965 61.300 0.198 0.000 1.129 316 I CB 1.723 39.787 38.000 0.107 0.000 1.288 316 I HN 0.611 nan 8.210 nan 0.000 0.444 317 A N 4.516 127.403 122.820 0.112 0.000 2.393 317 A HA 0.750 5.073 4.320 0.005 0.000 0.306 317 A C -0.015 177.489 177.584 -0.132 0.000 1.050 317 A CA -0.547 51.451 52.037 -0.066 0.000 0.724 317 A CB 1.326 20.169 19.000 -0.262 0.000 1.248 317 A HN 0.720 nan 8.150 nan 0.000 0.424 318 T N 0.345 114.820 114.554 -0.133 0.000 2.910 318 T HA 0.636 4.988 4.350 0.005 0.000 0.293 318 T C 0.146 174.721 174.700 -0.208 0.000 1.015 318 T CA 0.132 62.147 62.100 -0.142 0.000 1.094 318 T CB 1.438 70.239 68.868 -0.112 0.000 0.968 318 T HN 1.579 nan 8.240 nan 0.000 0.521 319 A N 3.330 126.029 122.820 -0.201 0.000 2.311 319 A HA 0.645 4.968 4.320 0.005 0.000 0.306 319 A C -0.070 177.386 177.584 -0.213 0.000 1.189 319 A CA -0.953 50.957 52.037 -0.212 0.000 0.791 319 A CB 0.481 19.408 19.000 -0.121 0.000 1.172 319 A HN 0.897 nan 8.150 nan 0.000 0.481 320 L N 2.895 124.009 121.223 -0.181 0.000 2.397 320 L HA 0.506 4.849 4.340 0.005 0.000 0.271 320 L C -0.033 176.728 176.870 -0.181 0.000 1.148 320 L CA 0.141 54.884 54.840 -0.162 0.000 0.825 320 L CB 0.633 42.618 42.059 -0.123 0.000 1.117 320 L HN 0.576 nan 8.230 nan 0.000 0.456 321 I N 0.923 121.387 120.570 -0.178 0.000 3.102 321 I HA 0.162 4.335 4.170 0.005 0.000 0.310 321 I C -0.569 175.480 176.117 -0.112 0.000 1.246 321 I CA -0.431 60.757 61.300 -0.187 0.000 0.979 321 I CB 2.227 40.029 38.000 -0.330 0.000 1.267 321 I HN 0.616 nan 8.210 nan 0.000 0.451 322 D N 1.326 121.678 120.400 -0.080 0.000 2.911 322 D HA -0.183 4.460 4.640 0.005 0.000 0.227 322 D C 1.065 177.336 176.300 -0.047 0.000 1.164 322 D CA 1.459 55.428 54.000 -0.052 0.000 0.782 322 D CB -0.546 40.223 40.800 -0.051 0.000 1.094 322 D HN 0.793 nan 8.370 nan 0.000 0.425 323 T N -3.877 110.647 114.554 -0.049 0.000 3.107 323 T HA 0.360 4.713 4.350 0.005 0.000 0.249 323 T C 1.664 176.343 174.700 -0.034 0.000 1.096 323 T CA 0.738 62.811 62.100 -0.046 0.000 1.012 323 T CB 0.553 69.388 68.868 -0.054 0.000 0.977 323 T HN 0.837 nan 8.240 nan 0.000 0.527 324 G N 0.952 109.737 108.800 -0.026 0.000 2.176 324 G HA2 -0.224 3.739 3.960 0.005 0.000 0.252 324 G HA3 -0.224 3.739 3.960 0.005 0.000 0.252 324 G C 0.039 174.931 174.900 -0.014 0.000 1.024 324 G CA 0.326 45.416 45.100 -0.017 0.000 0.755 324 G HN 1.168 nan 8.290 nan 0.000 0.507 325 S N -0.676 115.015 115.700 -0.014 0.000 2.454 325 S HA 0.696 5.169 4.470 0.005 0.000 0.306 325 S C 0.696 175.299 174.600 0.004 0.000 1.100 325 S CA -0.351 57.844 58.200 -0.008 0.000 1.087 325 S CB 1.268 64.458 63.200 -0.016 0.000 1.019 325 S HN 0.454 nan 8.310 nan 0.000 0.480 329 E N 1.293 121.529 120.200 0.061 0.000 2.058 329 E HA -0.091 4.262 4.350 0.005 0.000 0.194 329 E C 2.180 178.868 176.600 0.146 0.000 0.997 329 E CA 0.811 57.277 56.400 0.111 0.000 0.801 329 E CB -0.171 29.577 29.700 0.080 0.000 0.746 329 E HN 0.116 nan 8.360 nan 0.000 0.450 330 V N 1.527 121.503 119.914 0.102 0.000 2.332 330 V HA -0.248 3.875 4.120 0.005 0.000 0.248 330 V C 2.399 178.574 176.094 0.134 0.000 1.055 330 V CA 1.418 63.776 62.300 0.098 0.000 1.038 330 V CB -0.353 31.515 31.823 0.074 0.000 0.651 330 V HN 0.227 nan 8.190 nan 0.000 0.450 331 I N -1.222 119.441 120.570 0.155 0.000 2.286 331 I HA -0.280 3.893 4.170 0.005 0.000 0.248 331 I C 2.341 178.645 176.117 0.312 0.000 1.115 331 I CA 1.868 63.302 61.300 0.223 0.000 1.392 331 I CB -0.436 37.644 38.000 0.132 0.000 1.065 331 I HN 0.434 nan 8.210 nan 0.000 0.418 332 Y N 2.145 122.506 120.300 0.102 0.000 2.133 332 Y HA -0.239 4.314 4.550 0.005 0.000 0.287 332 Y C 2.506 178.500 175.900 0.157 0.000 1.134 332 Y CA 1.498 59.654 58.100 0.093 0.000 1.133 332 Y CB -0.391 38.091 38.460 0.037 0.000 0.987 332 Y HN 0.125 nan 8.280 nan 0.000 0.502 333 E N 0.217 120.383 120.200 -0.056 0.000 2.160 333 E HA -0.205 4.148 4.350 0.005 0.000 0.195 333 E C 1.873 178.421 176.600 -0.087 0.000 0.991 333 E CA 1.370 57.683 56.400 -0.144 0.000 0.810 333 E CB -0.186 29.504 29.700 -0.017 0.000 0.742 333 E HN 0.619 nan 8.360 nan 0.000 0.466 334 E N -0.627 119.585 120.200 0.020 0.000 2.418 334 E HA -0.055 4.298 4.350 0.005 0.000 0.197 334 E C 1.305 177.811 176.600 -0.157 0.000 1.026 334 E CA 0.379 56.758 56.400 -0.037 0.000 0.862 334 E CB -0.029 29.671 29.700 -0.001 0.000 0.799 334 E HN 0.275 nan 8.360 nan 0.000 0.518 335 F N 0.588 120.496 119.950 -0.069 0.000 2.717 335 F HA 0.161 4.690 4.527 0.005 0.000 0.297 335 F C 1.132 176.909 175.800 -0.039 0.000 1.113 335 F CA -0.201 57.792 58.000 -0.010 0.000 1.319 335 F CB 0.470 39.467 39.000 -0.005 0.000 1.097 335 F HN -0.332 nan 8.300 nan 0.000 0.595 336 K N 0.726 121.097 120.400 -0.049 0.000 2.466 336 K HA 0.184 4.507 4.320 0.005 0.000 0.278 336 K C 1.157 177.747 176.600 -0.017 0.000 1.048 336 K CA 1.192 57.411 56.287 -0.113 0.000 1.088 336 K CB -0.112 32.242 32.500 -0.242 0.000 0.884 336 K HN 0.469 nan 8.250 nan 0.000 0.478 337 G N 2.158 110.980 108.800 0.036 0.000 2.258 337 G HA2 -0.366 3.597 3.960 0.005 0.000 0.233 337 G HA3 -0.366 3.597 3.960 0.005 0.000 0.233 337 G C 0.952 175.885 174.900 0.054 0.000 1.006 337 G CA 0.641 45.763 45.100 0.036 0.000 0.620 337 G HN 0.695 nan 8.290 nan 0.000 0.511 338 T N -0.414 114.199 114.554 0.098 0.000 2.821 338 T HA 0.358 4.710 4.350 0.005 0.000 0.267 338 T C 1.810 176.571 174.700 0.101 0.000 1.046 338 T CA 1.810 63.978 62.100 0.114 0.000 1.139 338 T CB -0.311 68.689 68.868 0.219 0.000 0.871 338 T HN 1.506 nan 8.240 nan 0.000 0.454 339 G N 2.275 111.194 108.800 0.197 0.000 2.563 339 G HA2 0.515 4.478 3.960 0.005 0.000 0.283 339 G HA3 0.515 4.478 3.960 0.005 0.000 0.283 339 G C -0.369 174.553 174.900 0.037 0.000 1.309 339 G CA -0.644 44.522 45.100 0.110 0.000 1.022 339 G HN 0.692 nan 8.290 nan 0.000 0.501 343 L N 2.765 123.986 121.223 -0.003 0.000 2.372 343 L HA 0.513 4.856 4.340 0.005 0.000 0.274 343 L C -1.709 175.139 176.870 -0.036 0.000 0.988 343 L CA -0.345 54.504 54.840 0.015 0.000 0.833 343 L CB 1.167 43.228 42.059 0.003 0.000 1.236 343 L HN 0.715 nan 8.230 nan 0.000 0.410 344 H N 4.695 123.767 119.070 0.003 0.000 2.473 344 H HA 0.590 5.149 4.556 0.005 0.000 0.327 344 H C -0.579 174.746 175.328 -0.006 0.000 1.105 344 H CA -0.200 55.846 56.048 -0.003 0.000 1.280 344 H CB 1.316 31.080 29.762 0.003 0.000 1.450 344 H HN 0.516 nan 8.280 nan 0.000 0.492 345 L N 1.565 122.831 121.223 0.071 0.000 2.334 345 L HA 0.378 4.720 4.340 0.005 0.000 0.275 345 L C 0.267 177.163 176.870 0.044 0.000 1.036 345 L CA -0.613 54.253 54.840 0.043 0.000 0.807 345 L CB 1.695 43.758 42.059 0.006 0.000 1.231 345 L HN 0.489 nan 8.230 nan 0.000 0.438 346 S N 1.456 117.175 115.700 0.031 0.000 2.449 346 S HA 0.291 4.764 4.470 0.005 0.000 0.310 346 S C 0.846 175.445 174.600 -0.002 0.000 1.096 346 S CA -0.641 57.569 58.200 0.016 0.000 1.095 346 S CB 1.378 64.586 63.200 0.014 0.000 1.007 346 S HN 0.673 nan 8.310 nan 0.000 0.474 347 R N 3.518 124.012 120.500 -0.010 0.000 2.105 347 R HA -0.085 4.258 4.340 0.005 0.000 0.239 347 R C 1.811 178.096 176.300 -0.024 0.000 1.135 347 R CA 1.636 57.725 56.100 -0.018 0.000 0.967 347 R CB -0.080 30.208 30.300 -0.020 0.000 0.861 347 R HN 0.623 nan 8.270 nan 0.000 0.442 348 K N 0.259 120.646 120.400 -0.020 0.000 1.973 348 K HA -0.128 4.195 4.320 0.005 0.000 0.212 348 K C 2.098 178.676 176.600 -0.035 0.000 1.047 348 K CA 1.784 58.056 56.287 -0.025 0.000 0.937 348 K CB -0.230 32.258 32.500 -0.019 0.000 0.721 348 K HN 0.191 nan 8.250 nan 0.000 0.440 349 I N 0.906 121.458 120.570 -0.030 0.000 2.315 349 I HA -0.294 3.878 4.170 0.005 0.000 0.251 349 I C 2.395 178.464 176.117 -0.081 0.000 1.125 349 I CA 1.288 62.562 61.300 -0.044 0.000 1.392 349 I CB -0.454 37.534 38.000 -0.021 0.000 1.065 349 I HN 0.201 nan 8.210 nan 0.000 0.424 350 A N 0.087 122.868 122.820 -0.065 0.000 1.975 350 A HA -0.077 4.246 4.320 0.005 0.000 0.215 350 A C 2.138 179.665 177.584 -0.094 0.000 1.170 350 A CA 0.725 52.711 52.037 -0.085 0.000 0.656 350 A CB -0.202 18.778 19.000 -0.033 0.000 0.821 350 A HN 0.242 nan 8.150 nan 0.000 0.449 351 E N 0.554 120.714 120.200 -0.067 0.000 2.160 351 E HA -0.141 4.212 4.350 0.005 0.000 0.195 351 E C 1.537 178.088 176.600 -0.083 0.000 0.991 351 E CA 1.121 57.485 56.400 -0.061 0.000 0.810 351 E CB -0.190 29.484 29.700 -0.043 0.000 0.742 351 E HN 0.597 nan 8.360 nan 0.000 0.466 352 K N -0.407 119.932 120.400 -0.102 0.000 2.393 352 K HA 0.159 4.482 4.320 0.005 0.000 0.193 352 K C 0.352 176.841 176.600 -0.186 0.000 1.026 352 K CA -0.063 56.157 56.287 -0.112 0.000 1.064 352 K CB 0.594 33.044 32.500 -0.084 0.000 0.833 352 K HN -0.051 nan 8.250 nan 0.000 0.521 353 R N -0.366 119.958 120.500 -0.293 0.000 3.763 353 R HA -0.111 4.232 4.340 0.005 0.000 0.449 353 R C -0.848 174.975 176.300 -0.794 0.000 1.030 353 R CA 0.149 55.899 56.100 -0.583 0.000 1.126 353 R CB -1.766 28.294 30.300 -0.401 0.000 1.786 353 R HN -0.075 nan 8.270 nan 0.000 0.522 354 V N 2.214 121.869 119.914 -0.433 0.000 2.470 354 V HA 0.085 4.208 4.120 0.005 0.000 0.276 354 V C 1.223 177.166 176.094 -0.251 0.000 1.040 354 V CA 0.532 62.665 62.300 -0.278 0.000 1.008 354 V CB 0.680 32.435 31.823 -0.113 0.000 0.990 354 V HN 0.106 nan 8.190 nan 0.000 0.477 355 F N 4.851 124.804 119.950 0.006 0.000 2.220 355 F HA 0.155 4.684 4.527 0.005 0.000 0.290 355 F C -0.100 175.705 175.800 0.009 0.000 1.080 355 F CA 0.474 58.477 58.000 0.004 0.000 1.318 355 F CB -1.338 37.661 39.000 -0.001 0.000 1.063 355 F HN 0.453 nan 8.300 nan 0.000 0.498 356 P HA -0.102 nan 4.420 nan 0.000 0.234 356 P C 0.647 178.007 177.300 0.100 0.000 1.162 356 P CA 1.395 64.574 63.100 0.130 0.000 0.759 356 P CB -0.330 31.432 31.700 0.103 0.000 0.813 357 A N -1.491 121.378 122.820 0.082 0.000 2.681 357 A HA -0.240 4.083 4.320 0.005 0.000 0.311 357 A C 0.491 178.110 177.584 0.059 0.000 1.522 357 A CA 0.726 52.794 52.037 0.051 0.000 0.910 357 A CB -2.459 16.567 19.000 0.043 0.000 0.965 357 A HN 0.288 nan 8.150 nan 0.000 0.468 358 I N -0.191 120.425 120.570 0.077 0.000 2.440 358 I HA 0.204 4.377 4.170 0.005 0.000 0.294 358 I C 0.631 176.809 176.117 0.103 0.000 0.995 358 I CA -0.293 61.061 61.300 0.090 0.000 1.306 358 I CB 1.097 39.160 38.000 0.105 0.000 1.407 358 I HN 0.235 nan 8.210 nan 0.000 0.501 359 D N 5.227 125.688 120.400 0.100 0.000 2.639 359 D HA 0.002 4.645 4.640 0.005 0.000 0.233 359 D C 0.943 177.305 176.300 0.105 0.000 1.161 359 D CA -0.149 53.904 54.000 0.088 0.000 1.003 359 D CB -0.009 40.823 40.800 0.054 0.000 1.034 359 D HN 0.453 nan 8.370 nan 0.000 0.514 360 Y N 2.923 123.232 120.300 0.016 0.000 2.096 360 Y HA -0.387 4.166 4.550 0.005 0.000 0.276 360 Y C 1.475 177.364 175.900 -0.017 0.000 1.209 360 Y CA 2.268 60.373 58.100 0.008 0.000 1.137 360 Y CB -0.128 38.343 38.460 0.019 0.000 0.956 360 Y HN 0.352 nan 8.280 nan 0.000 0.506 361 N N -0.713 118.099 118.700 0.185 0.000 2.364 361 N HA -0.129 4.613 4.740 0.005 0.000 0.183 361 N C 1.417 176.904 175.510 -0.038 0.000 1.022 361 N CA 1.013 54.098 53.050 0.058 0.000 0.883 361 N CB -0.105 38.367 38.487 -0.025 0.000 0.965 361 N HN 0.332 nan 8.380 nan 0.000 0.438 362 R N -0.153 120.312 120.500 -0.058 0.000 2.365 362 R HA 0.200 4.543 4.340 0.005 0.000 0.223 362 R C -0.159 176.125 176.300 -0.027 0.000 0.899 362 R CA 0.068 56.093 56.100 -0.125 0.000 1.059 362 R CB 0.575 30.682 30.300 -0.321 0.000 1.086 362 R HN 0.158 nan 8.270 nan 0.000 0.522 363 S N -0.723 114.965 115.700 -0.021 0.000 2.718 363 S HA 0.869 5.342 4.470 0.005 0.000 0.300 363 S C 0.120 174.653 174.600 -0.112 0.000 1.117 363 S CA -0.555 57.650 58.200 0.008 0.000 1.002 363 S CB 2.398 65.599 63.200 0.001 0.000 1.092 363 S HN 0.290 nan 8.310 nan 0.000 0.542 364 G N -0.215 108.534 108.800 -0.085 0.000 2.345 364 G HA2 0.389 4.352 3.960 0.005 0.000 0.310 364 G HA3 0.389 4.352 3.960 0.005 0.000 0.310 364 G C -0.871 173.997 174.900 -0.054 0.000 1.476 364 G CA -0.214 44.812 45.100 -0.123 0.000 0.978 364 G HN 1.057 nan 8.290 nan 0.000 0.656 365 T N -0.896 113.624 114.554 -0.057 0.000 2.924 365 T HA 0.749 5.102 4.350 0.005 0.000 0.291 365 T C 0.295 174.988 174.700 -0.012 0.000 1.045 365 T CA -0.588 61.498 62.100 -0.023 0.000 1.015 365 T CB 1.338 70.193 68.868 -0.022 0.000 1.103 365 T HN 0.721 nan 8.240 nan 0.000 0.496 366 R N 2.334 122.834 120.500 0.001 0.000 2.539 366 R HA 0.304 4.647 4.340 0.005 0.000 0.275 366 R C 0.141 176.448 176.300 0.010 0.000 1.077 366 R CA -0.719 55.388 56.100 0.011 0.000 1.097 366 R CB 0.311 30.617 30.300 0.011 0.000 1.018 366 R HN 0.735 nan 8.270 nan 0.000 0.483 367 K N 1.476 121.890 120.400 0.024 0.000 3.148 367 K HA -0.243 4.080 4.320 0.005 0.000 0.267 367 K C 0.290 176.905 176.600 0.024 0.000 0.996 367 K CA 0.825 57.128 56.287 0.027 0.000 0.737 367 K CB -1.113 31.396 32.500 0.014 0.000 1.308 367 K HN 0.763 nan 8.250 nan 0.000 0.470 368 E N 1.132 121.350 120.200 0.030 0.000 2.085 368 E HA -0.233 4.120 4.350 0.005 0.000 0.194 368 E C 1.857 178.482 176.600 0.042 0.000 0.994 368 E CA 1.583 57.997 56.400 0.023 0.000 0.801 368 E CB 0.004 29.713 29.700 0.015 0.000 0.743 368 E HN 0.575 nan 8.360 nan 0.000 0.453 369 E N 1.336 121.576 120.200 0.067 0.000 2.273 369 E HA -0.225 4.128 4.350 0.005 0.000 0.198 369 E C 1.743 178.367 176.600 0.039 0.000 1.002 369 E CA 1.038 57.477 56.400 0.066 0.000 0.828 369 E CB -0.283 29.461 29.700 0.073 0.000 0.747 369 E HN 0.377 nan 8.360 nan 0.000 0.491 370 L N 0.103 121.342 121.223 0.028 0.000 2.591 370 L HA 0.159 4.502 4.340 0.005 0.000 0.228 370 L C 1.727 178.603 176.870 0.011 0.000 1.133 370 L CA 0.173 55.023 54.840 0.016 0.000 0.880 370 L CB 0.119 42.183 42.059 0.009 0.000 1.033 370 L HN 0.106 nan 8.230 nan 0.000 0.450 371 L N -1.004 120.228 121.223 0.014 0.000 3.298 371 L HA 0.205 4.547 4.340 0.005 0.000 0.296 371 L C -0.154 176.725 176.870 0.015 0.000 1.237 371 L CA -0.013 54.832 54.840 0.008 0.000 1.038 371 L CB 0.874 42.932 42.059 -0.000 0.000 1.423 371 L HN 0.162 nan 8.230 nan 0.000 0.605 372 T N -3.502 111.065 114.554 0.022 0.000 2.883 372 T HA 0.419 4.772 4.350 0.005 0.000 0.301 372 T C -0.018 174.700 174.700 0.030 0.000 1.158 372 T CA -0.644 61.472 62.100 0.027 0.000 1.007 372 T CB 1.902 70.790 68.868 0.032 0.000 1.186 372 T HN 0.025 nan 8.240 nan 0.000 0.499 373 T N -0.206 114.365 114.554 0.028 0.000 2.828 373 T HA 0.214 4.567 4.350 0.005 0.000 0.290 373 T C 1.379 176.099 174.700 0.035 0.000 1.019 373 T CA -0.638 61.479 62.100 0.028 0.000 1.031 373 T CB 0.564 69.447 68.868 0.024 0.000 1.001 373 T HN 0.693 nan 8.240 nan 0.000 0.531 374 Q N 0.555 120.375 119.800 0.033 0.000 2.181 374 Q HA -0.184 4.159 4.340 0.005 0.000 0.205 374 Q C 1.953 177.976 176.000 0.037 0.000 0.980 374 Q CA 1.707 57.532 55.803 0.037 0.000 0.862 374 Q CB -0.300 28.454 28.738 0.027 0.000 0.905 374 Q HN 0.765 nan 8.270 nan 0.000 0.429 375 E N 1.382 121.601 120.200 0.031 0.000 2.047 375 E HA -0.171 4.181 4.350 0.005 0.000 0.191 375 E C 1.803 178.404 176.600 0.002 0.000 0.987 375 E CA 1.064 57.479 56.400 0.026 0.000 0.799 375 E CB -0.093 29.627 29.700 0.035 0.000 0.752 375 E HN 0.377 nan 8.360 nan 0.000 0.449 376 E N 0.218 120.422 120.200 0.008 0.000 2.058 376 E HA -0.215 4.137 4.350 0.005 0.000 0.194 376 E C 2.045 178.646 176.600 0.001 0.000 0.997 376 E CA 0.842 57.237 56.400 -0.008 0.000 0.801 376 E CB -0.101 29.606 29.700 0.011 0.000 0.746 376 E HN 0.138 nan 8.360 nan 0.000 0.450 377 L N 0.938 122.195 121.223 0.057 0.000 1.970 377 L HA -0.284 4.058 4.340 0.005 0.000 0.212 377 L C 2.634 179.630 176.870 0.210 0.000 1.071 377 L CA 1.844 56.770 54.840 0.142 0.000 0.751 377 L CB -0.297 41.883 42.059 0.201 0.000 0.889 377 L HN 0.208 nan 8.230 nan 0.000 0.432 378 Q N -0.346 119.543 119.800 0.148 0.000 2.062 378 Q HA -0.273 4.070 4.340 0.005 0.000 0.209 378 Q C 1.169 177.199 176.000 0.049 0.000 0.996 378 Q CA 1.727 57.605 55.803 0.124 0.000 0.859 378 Q CB -0.320 28.447 28.738 0.049 0.000 0.920 378 Q HN 0.362 nan 8.270 nan 0.000 0.415 382 I N 0.900 121.637 120.570 0.278 0.000 2.163 382 I HA -0.300 3.873 4.170 0.005 0.000 0.240 382 I C 2.284 178.538 176.117 0.229 0.000 1.081 382 I CA 1.460 62.910 61.300 0.251 0.000 1.353 382 I CB -0.596 37.576 38.000 0.287 0.000 1.054 382 I HN -0.037 nan 8.210 nan 0.000 0.407 383 L N 0.574 121.915 121.223 0.197 0.000 2.043 383 L HA -0.281 4.062 4.340 0.005 0.000 0.212 383 L C 2.878 179.807 176.870 0.099 0.000 1.075 383 L CA 1.590 56.527 54.840 0.162 0.000 0.752 383 L CB -0.311 41.818 42.059 0.115 0.000 0.891 383 L HN 0.231 nan 8.230 nan 0.000 0.432 384 R N -0.317 120.258 120.500 0.125 0.000 2.081 384 R HA -0.174 4.169 4.340 0.005 0.000 0.235 384 R C 2.252 178.643 176.300 0.152 0.000 1.131 384 R CA 1.236 57.417 56.100 0.136 0.000 0.960 384 R CB -0.282 30.010 30.300 -0.014 0.000 0.856 384 R HN 0.403 nan 8.270 nan 0.000 0.436 385 K N 0.704 121.217 120.400 0.188 0.000 2.113 385 K HA -0.169 4.154 4.320 0.005 0.000 0.208 385 K C 2.118 178.783 176.600 0.108 0.000 1.047 385 K CA 1.433 57.819 56.287 0.166 0.000 0.928 385 K CB -0.206 32.397 32.500 0.171 0.000 0.716 385 K HN 0.255 nan 8.250 nan 0.000 0.446 386 I N -0.782 119.838 120.570 0.084 0.000 3.030 386 I HA -0.073 4.100 4.170 0.005 0.000 0.270 386 I C 1.524 177.605 176.117 -0.061 0.000 1.211 386 I CA 0.837 62.139 61.300 0.003 0.000 1.479 386 I CB 0.234 38.233 38.000 -0.001 0.000 1.105 386 I HN 0.024 nan 8.210 nan 0.000 0.447 387 I N 0.244 120.806 120.570 -0.013 0.000 3.228 387 I HA -0.113 4.060 4.170 0.005 0.000 0.279 387 I C 2.308 178.443 176.117 0.031 0.000 1.221 387 I CA 0.228 61.500 61.300 -0.046 0.000 1.458 387 I CB -0.900 37.029 38.000 -0.119 0.000 1.105 387 I HN 0.366 nan 8.210 nan 0.000 0.445 388 H N 2.603 121.676 119.070 0.006 0.000 2.267 388 H HA -0.115 4.444 4.556 0.005 0.000 0.291 388 H C -1.010 174.318 175.328 -0.001 0.000 1.094 388 H CA 1.846 57.906 56.048 0.021 0.000 1.227 388 H CB -1.187 28.599 29.762 0.039 0.000 1.351 388 H HN 0.194 nan 8.280 nan 0.000 0.483 392 E N -0.603 119.589 120.200 -0.014 0.000 2.055 392 E HA -0.230 4.123 4.350 0.005 0.000 0.209 392 E C 2.351 178.958 176.600 0.012 0.000 1.036 392 E CA 2.190 58.590 56.400 0.001 0.000 0.849 392 E CB -0.143 29.553 29.700 -0.005 0.000 0.767 392 E HN 0.562 nan 8.360 nan 0.000 0.461 393 I N 0.767 121.338 120.570 0.001 0.000 2.202 393 I HA -0.221 3.952 4.170 0.005 0.000 0.242 393 I C 2.004 178.131 176.117 0.016 0.000 1.091 393 I CA 0.880 62.181 61.300 0.002 0.000 1.368 393 I CB -0.490 37.503 38.000 -0.012 0.000 1.058 393 I HN 0.037 nan 8.210 nan 0.000 0.410 394 D N 1.551 121.960 120.400 0.014 0.000 2.123 394 D HA -0.048 4.594 4.640 0.005 0.000 0.196 394 D C 1.357 177.699 176.300 0.070 0.000 0.992 394 D CA 1.139 55.157 54.000 0.031 0.000 0.833 394 D CB -0.181 40.621 40.800 0.003 0.000 0.954 394 D HN 0.339 nan 8.370 nan 0.000 0.455 398 F N 2.342 122.276 119.950 -0.026 0.000 2.202 398 F HA -0.060 4.470 4.527 0.005 0.000 0.301 398 F C 1.751 177.530 175.800 -0.034 0.000 1.082 398 F CA 1.379 59.360 58.000 -0.032 0.000 1.313 398 F CB 0.118 39.093 39.000 -0.043 0.000 1.024 398 F HN 0.037 nan 8.300 nan 0.000 0.495 399 L N -0.395 120.734 121.223 -0.156 0.000 2.209 399 L HA -0.080 4.263 4.340 0.005 0.000 0.207 399 L C 2.157 178.920 176.870 -0.180 0.000 1.094 399 L CA 0.826 55.526 54.840 -0.234 0.000 0.790 399 L CB -0.252 41.754 42.059 -0.087 0.000 0.932 399 L HN 0.178 nan 8.230 nan 0.000 0.447 400 I N -0.500 120.010 120.570 -0.101 0.000 2.193 400 I HA -0.242 3.931 4.170 0.005 0.000 0.240 400 I C 2.041 178.104 176.117 -0.089 0.000 1.084 400 I CA 0.755 62.018 61.300 -0.061 0.000 1.365 400 I CB -0.717 37.279 38.000 -0.008 0.000 1.064 400 I HN 0.250 nan 8.210 nan 0.000 0.410 401 N N 1.471 120.110 118.700 -0.102 0.000 2.132 401 N HA -0.188 4.555 4.740 0.005 0.000 0.191 401 N C 1.741 177.164 175.510 -0.145 0.000 1.015 401 N CA 1.334 54.324 53.050 -0.099 0.000 0.864 401 N CB -0.296 38.144 38.487 -0.079 0.000 1.006 401 N HN 0.334 nan 8.380 nan 0.000 0.430 402 K N 0.578 120.821 120.400 -0.261 0.000 2.186 402 K HA 0.131 4.454 4.320 0.005 0.000 0.202 402 K C 2.173 178.681 176.600 -0.152 0.000 1.052 402 K CA 0.187 56.313 56.287 -0.268 0.000 0.965 402 K CB -0.332 31.864 32.500 -0.507 0.000 0.746 402 K HN 0.218 nan 8.250 nan 0.000 0.457 403 L N 1.169 122.316 121.223 -0.127 0.000 2.201 403 L HA -0.053 4.290 4.340 0.005 0.000 0.212 403 L C 1.371 178.218 176.870 -0.038 0.000 1.105 403 L CA 0.291 55.097 54.840 -0.057 0.000 0.775 403 L CB -0.489 41.548 42.059 -0.036 0.000 0.913 403 L HN -0.003 nan 8.230 nan 0.000 0.440 407 K N 0.695 121.107 120.400 0.019 0.000 2.334 407 K HA -0.317 4.006 4.320 0.005 0.000 0.118 407 K C 1.251 177.875 176.600 0.040 0.000 1.375 407 K CA 2.242 58.545 56.287 0.026 0.000 0.671 407 K CB -2.246 30.270 32.500 0.027 0.000 0.495 407 K HN 1.159 nan 8.250 nan 0.000 1.014 408 T N -3.140 111.445 114.554 0.052 0.000 3.125 408 T HA 0.092 4.445 4.350 0.005 0.000 0.252 408 T C 1.499 176.259 174.700 0.101 0.000 0.981 408 T CA 0.246 62.387 62.100 0.068 0.000 1.069 408 T CB -0.091 68.810 68.868 0.056 0.000 1.091 408 T HN 0.299 nan 8.240 nan 0.000 0.460 409 N N 2.102 120.856 118.700 0.090 0.000 2.173 409 N HA -0.043 4.700 4.740 0.005 0.000 0.184 409 N C 1.334 176.951 175.510 0.179 0.000 1.025 409 N CA 1.314 54.438 53.050 0.123 0.000 0.852 409 N CB -0.405 38.118 38.487 0.059 0.000 0.998 409 N HN 0.341 nan 8.380 nan 0.000 0.427 410 D N 1.212 121.685 120.400 0.121 0.000 2.133 410 D HA -0.189 4.454 4.640 0.005 0.000 0.195 410 D C 1.482 177.878 176.300 0.161 0.000 0.997 410 D CA 1.079 55.163 54.000 0.139 0.000 0.840 410 D CB -0.531 40.316 40.800 0.078 0.000 0.947 410 D HN 0.347 nan 8.370 nan 0.000 0.452 411 D N -0.339 120.141 120.400 0.133 0.000 2.137 411 D HA -0.237 4.406 4.640 0.005 0.000 0.189 411 D C 1.928 178.321 176.300 0.155 0.000 0.998 411 D CA 1.205 55.274 54.000 0.115 0.000 0.839 411 D CB -0.590 40.273 40.800 0.105 0.000 0.962 411 D HN 0.214 nan 8.370 nan 0.000 0.446 412 F N -0.638 119.363 119.950 0.085 0.000 2.074 412 F HA -0.016 4.514 4.527 0.005 0.000 0.293 412 F C 2.224 178.088 175.800 0.107 0.000 1.116 412 F CA 1.351 59.404 58.000 0.088 0.000 1.212 412 F CB -0.850 38.210 39.000 0.101 0.000 0.998 412 F HN 0.054 nan 8.300 nan 0.000 0.471 413 F N 1.481 121.548 119.950 0.194 0.000 2.115 413 F HA -0.205 4.325 4.527 0.005 0.000 0.300 413 F C 1.494 177.275 175.800 -0.032 0.000 1.092 413 F CA 1.668 59.725 58.000 0.095 0.000 1.245 413 F CB -0.523 38.542 39.000 0.109 0.000 0.995 413 F HN 0.024 nan 8.300 nan 0.000 0.481 417 K N 0.000 120.258 120.400 -0.237 0.000 2.780 417 K HA 0.000 4.323 4.320 0.005 0.000 0.191 417 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 417 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543