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 3kdn_1_J DATA FIRST_RESID 8 DATA SEQUENCE IYDYYVDKGY EPSKKRDIIA VFRVTPAEGY TIEQAAGAVA AESSTGTWTT DATA SEQUENCE LYPWYEQERW ADLSAKAYDF HDMGDGSWIV RIAYPFHAFE EANLPGLLAS DATA SEQUENCE IAGNIFGMKR VKGLRLEDLY FPEKLIREFD GPAFGIEGVR KMLEIKDRPI DATA SEQUENCE YGVVPKPKVG YSPEEFEKLA YDLLSNGADY MXDDENLTSP WYNRFEERAE DATA SEQUENCE IMAKIIDKVE NETGEKKTWF ANITADLLEM EQRLEVLADL GLKHAMVDVV DATA SEQUENCE ITGWGALRYI RDLAADYGLA IHGHRAMHAA FTRNPYHGIS MFVLAKLYRL DATA SEQUENCE IGIDQLHVGT AGAGKLEGER DITIQNARIL RESHYKPDEN DVFHLEQKFY DATA SEQUENCE SIKAAFPTSS GGLHPGNIQP VIEALGTDIV LQLGGGTLGH PDGPAAGARA DATA SEQUENCE VRQAIDAIMQ GIPLDEYAKT HKELARALEK WGHVTPV 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.303 176.117 0.309 0.000 1.063 8 I CA 0.000 61.347 61.300 0.078 0.000 1.566 8 I CB 0.000 37.916 38.000 -0.139 0.000 1.214 9 Y N 1.888 122.338 120.300 0.250 0.000 2.293 9 Y HA -0.008 4.542 4.550 0.001 0.000 0.291 9 Y C 2.289 178.396 175.900 0.345 0.000 1.137 9 Y CA 1.711 59.983 58.100 0.286 0.000 1.202 9 Y CB -0.891 37.659 38.460 0.149 0.000 0.990 9 Y HN 0.615 nan 8.280 nan 0.000 0.537 10 D N -1.292 119.343 120.400 0.392 0.000 2.221 10 D HA -0.230 4.410 4.640 0.001 0.000 0.204 10 D C 1.869 178.311 176.300 0.238 0.000 0.982 10 D CA 0.949 55.105 54.000 0.260 0.000 0.857 10 D CB -0.547 40.355 40.800 0.169 0.000 0.934 10 D HN 0.411 nan 8.370 nan 0.000 0.475 11 Y N -0.255 120.141 120.300 0.161 0.000 2.315 11 Y HA -0.275 4.276 4.550 0.001 0.000 0.288 11 Y C 0.965 176.770 175.900 -0.157 0.000 1.154 11 Y CA 1.420 59.508 58.100 -0.020 0.000 1.229 11 Y CB -0.265 38.151 38.460 -0.073 0.000 0.980 11 Y HN 0.108 nan 8.280 nan 0.000 0.540 12 Y N -0.864 119.503 120.300 0.111 0.000 2.471 12 Y HA 0.222 4.772 4.550 0.001 0.000 0.286 12 Y C 0.119 175.986 175.900 -0.056 0.000 1.188 12 Y CA -0.330 57.758 58.100 -0.020 0.000 1.286 12 Y CB 0.117 38.610 38.460 0.056 0.000 1.072 12 Y HN -0.228 nan 8.280 nan 0.000 0.517 13 V N 1.252 121.214 119.914 0.080 0.000 2.370 13 V HA 0.233 4.354 4.120 0.001 0.000 0.279 13 V C -0.700 175.409 176.094 0.025 0.000 1.029 13 V CA -0.552 61.813 62.300 0.109 0.000 0.870 13 V CB 1.489 33.393 31.823 0.135 0.000 0.984 13 V HN 0.070 nan 8.190 nan 0.000 0.451 14 D N 3.698 124.146 120.400 0.080 0.000 2.381 14 D HA 0.265 4.906 4.640 0.001 0.000 0.245 14 D C 0.667 177.083 176.300 0.194 0.000 1.297 14 D CA -0.475 53.563 54.000 0.062 0.000 0.931 14 D CB 1.243 42.020 40.800 -0.039 0.000 1.334 14 D HN 0.412 nan 8.370 nan 0.000 0.535 15 K N 0.660 121.168 120.400 0.179 0.000 2.439 15 K HA 0.070 4.390 4.320 0.001 0.000 0.197 15 K C 1.760 178.474 176.600 0.191 0.000 1.041 15 K CA 0.748 57.173 56.287 0.231 0.000 0.970 15 K CB 0.405 32.988 32.500 0.138 0.000 0.773 15 K HN 0.353 nan 8.250 nan 0.000 0.479 16 G N 0.173 109.056 108.800 0.138 0.000 2.623 16 G HA2 -0.179 3.782 3.960 0.001 0.000 0.214 16 G HA3 -0.179 3.782 3.960 0.001 0.000 0.214 16 G C 0.052 175.015 174.900 0.105 0.000 1.138 16 G CA -0.163 44.995 45.100 0.097 0.000 0.794 16 G HN 0.216 nan 8.290 nan 0.000 0.535 17 Y N 1.954 122.268 120.300 0.024 0.000 2.442 17 Y HA 0.336 4.887 4.550 0.001 0.000 0.330 17 Y C 0.042 175.872 175.900 -0.116 0.000 1.129 17 Y CA -0.603 57.466 58.100 -0.051 0.000 1.365 17 Y CB 0.512 38.929 38.460 -0.072 0.000 1.233 17 Y HN 0.101 nan 8.280 nan 0.000 0.529 18 E N 8.437 128.143 120.200 -0.823 0.000 2.129 18 E HA 0.295 4.646 4.350 0.001 0.000 0.268 18 E C -2.458 173.456 176.600 -1.142 0.000 0.900 18 E CA -2.249 53.709 56.400 -0.736 0.000 0.755 18 E CB 0.991 30.459 29.700 -0.386 0.000 1.117 18 E HN 0.481 nan 8.360 nan 0.000 0.410 19 P HA -0.001 nan 4.420 nan 0.000 0.274 19 P C -0.626 176.506 177.300 -0.279 0.000 1.231 19 P CA -0.435 62.344 63.100 -0.535 0.000 0.790 19 P CB 0.932 32.391 31.700 -0.402 0.000 0.951 20 S N 1.107 116.759 115.700 -0.080 0.000 2.475 20 S HA 0.155 4.626 4.470 0.001 0.000 0.281 20 S C 1.006 175.661 174.600 0.092 0.000 1.198 20 S CA -0.567 57.635 58.200 0.003 0.000 1.063 20 S CB 0.045 63.282 63.200 0.061 0.000 0.972 20 S HN 0.240 nan 8.310 nan 0.000 0.486 21 K N 2.995 123.439 120.400 0.073 0.000 2.211 21 K HA 0.005 4.325 4.320 0.001 0.000 0.203 21 K C 1.285 178.056 176.600 0.285 0.000 1.050 21 K CA 0.857 57.239 56.287 0.158 0.000 0.945 21 K CB 0.061 32.619 32.500 0.097 0.000 0.732 21 K HN 0.422 nan 8.250 nan 0.000 0.451 22 K N 0.250 120.774 120.400 0.206 0.000 2.356 22 K HA 0.070 4.390 4.320 0.001 0.000 0.195 22 K C 1.445 178.213 176.600 0.279 0.000 1.037 22 K CA 0.679 57.086 56.287 0.200 0.000 1.014 22 K CB 0.456 33.037 32.500 0.136 0.000 0.815 22 K HN 0.140 nan 8.250 nan 0.000 0.507 23 R N -0.035 120.657 120.500 0.320 0.000 2.453 23 R HA 0.153 4.493 4.340 0.001 0.000 0.233 23 R C -0.411 176.140 176.300 0.418 0.000 0.895 23 R CA -0.091 56.267 56.100 0.429 0.000 1.028 23 R CB 0.896 31.322 30.300 0.210 0.000 1.255 23 R HN -0.027 nan 8.270 nan 0.000 0.571 24 D N 1.069 121.694 120.400 0.376 0.000 2.278 24 D HA 0.289 4.930 4.640 0.001 0.000 0.245 24 D C -0.334 176.254 176.300 0.480 0.000 1.052 24 D CA -0.402 53.830 54.000 0.386 0.000 0.834 24 D CB 1.988 42.977 40.800 0.316 0.000 1.194 24 D HN -0.067 nan 8.370 nan 0.000 0.481 25 I N 2.381 123.233 120.570 0.469 0.000 2.529 25 I HA 0.189 4.360 4.170 0.001 0.000 0.284 25 I C 0.290 176.744 176.117 0.561 0.000 1.082 25 I CA -0.077 61.507 61.300 0.472 0.000 1.406 25 I CB 0.636 38.828 38.000 0.320 0.000 1.405 25 I HN 0.117 nan 8.210 nan 0.000 0.548 26 I N 6.040 126.945 120.570 0.558 0.000 2.418 26 I HA 0.497 4.668 4.170 0.001 0.000 0.287 26 I C -0.033 176.282 176.117 0.330 0.000 1.008 26 I CA -0.518 61.068 61.300 0.476 0.000 1.104 26 I CB 1.723 39.958 38.000 0.392 0.000 1.264 26 I HN 0.579 nan 8.210 nan 0.000 0.438 27 A N 6.428 129.442 122.820 0.324 0.000 2.290 27 A HA 0.731 5.052 4.320 0.001 0.000 0.310 27 A C -0.470 177.048 177.584 -0.110 0.000 1.202 27 A CA -0.465 51.579 52.037 0.011 0.000 0.837 27 A CB 0.936 19.922 19.000 -0.023 0.000 1.139 27 A HN 0.469 nan 8.150 nan 0.000 0.509 28 V N 3.322 123.078 119.914 -0.264 0.000 2.328 28 V HA 0.408 4.529 4.120 0.001 0.000 0.278 28 V C -0.955 174.964 176.094 -0.292 0.000 1.021 28 V CA -0.054 62.140 62.300 -0.177 0.000 0.838 28 V CB 0.122 31.895 31.823 -0.083 0.000 0.999 28 V HN 0.686 nan 8.190 nan 0.000 0.447 29 F N 3.326 123.291 119.950 0.026 0.000 2.469 29 F HA 0.583 5.111 4.527 0.001 0.000 0.332 29 F C 0.523 176.376 175.800 0.088 0.000 1.103 29 F CA -0.775 57.256 58.000 0.052 0.000 0.979 29 F CB 1.702 40.710 39.000 0.012 0.000 1.137 29 F HN 0.308 nan 8.300 nan 0.000 0.463 30 R N 2.862 123.561 120.500 0.331 0.000 2.205 30 R HA 0.573 4.913 4.340 0.001 0.000 0.342 30 R C -1.680 174.816 176.300 0.328 0.000 1.058 30 R CA -0.246 56.040 56.100 0.311 0.000 0.904 30 R CB 0.387 30.860 30.300 0.287 0.000 1.089 30 R HN 0.541 nan 8.270 nan 0.000 0.471 31 V N 4.146 124.244 119.914 0.306 0.000 2.398 31 V HA 0.298 4.418 4.120 0.001 0.000 0.286 31 V C -0.092 176.180 176.094 0.298 0.000 1.026 31 V CA -0.595 61.855 62.300 0.250 0.000 0.868 31 V CB 1.839 33.756 31.823 0.157 0.000 0.982 31 V HN 0.740 nan 8.190 nan 0.000 0.443 32 T N 7.474 122.180 114.554 0.254 0.000 2.821 32 T HA 0.382 4.733 4.350 0.001 0.000 0.307 32 T C -2.646 172.151 174.700 0.161 0.000 1.034 32 T CA -1.267 60.969 62.100 0.227 0.000 0.953 32 T CB 1.417 70.392 68.868 0.178 0.000 0.968 32 T HN 0.403 nan 8.240 nan 0.000 0.462 33 P HA 0.294 nan 4.420 nan 0.000 0.271 33 P C -0.291 177.083 177.300 0.125 0.000 1.216 33 P CA -0.410 62.763 63.100 0.123 0.000 0.776 33 P CB 0.411 32.201 31.700 0.150 0.000 0.881 34 A N 2.335 125.214 122.820 0.099 0.000 2.466 34 A HA 0.027 4.348 4.320 0.001 0.000 0.238 34 A C 0.500 178.229 177.584 0.242 0.000 1.074 34 A CA -0.221 51.898 52.037 0.138 0.000 0.774 34 A CB -0.426 18.627 19.000 0.088 0.000 1.015 34 A HN 0.613 nan 8.150 nan 0.000 0.498 35 E N 0.025 120.329 120.200 0.174 0.000 2.529 35 E HA 0.283 4.633 4.350 0.001 0.000 0.259 35 E C 1.237 177.921 176.600 0.139 0.000 0.966 35 E CA 1.166 57.646 56.400 0.133 0.000 0.937 35 E CB -0.018 29.730 29.700 0.080 0.000 0.923 35 E HN 1.451 nan 8.360 nan 0.000 0.468 36 G N 3.272 112.099 108.800 0.046 0.000 2.175 36 G HA2 -0.283 3.677 3.960 0.001 0.000 0.244 36 G HA3 -0.283 3.677 3.960 0.001 0.000 0.244 36 G C -0.622 174.102 174.900 -0.293 0.000 0.982 36 G CA 0.237 45.261 45.100 -0.127 0.000 0.641 36 G HN 0.520 nan 8.290 nan 0.000 0.527 37 Y N 1.220 121.541 120.300 0.034 0.000 2.429 37 Y HA 0.604 5.154 4.550 0.001 0.000 0.342 37 Y C 1.076 176.985 175.900 0.016 0.000 1.004 37 Y CA -0.134 57.984 58.100 0.029 0.000 1.075 37 Y CB 1.792 40.275 38.460 0.038 0.000 1.214 37 Y HN 0.284 nan 8.280 nan 0.000 0.455 38 T N -1.011 113.620 114.554 0.129 0.000 2.788 38 T HA 0.135 4.486 4.350 0.001 0.000 0.287 38 T C 0.994 175.674 174.700 -0.033 0.000 1.007 38 T CA -0.485 61.625 62.100 0.018 0.000 1.005 38 T CB 0.852 69.694 68.868 -0.044 0.000 1.012 38 T HN 0.624 nan 8.240 nan 0.000 0.530 39 I N 0.747 121.180 120.570 -0.228 0.000 2.361 39 I HA -0.022 4.149 4.170 0.001 0.000 0.251 39 I C 2.143 178.182 176.117 -0.130 0.000 1.133 39 I CA 1.481 62.582 61.300 -0.333 0.000 1.413 39 I CB -0.796 36.553 38.000 -1.085 0.000 1.073 39 I HN 0.786 nan 8.210 nan 0.000 0.424 40 E N 0.153 120.232 120.200 -0.201 0.000 2.077 40 E HA -0.230 4.120 4.350 0.001 0.000 0.193 40 E C 2.205 178.826 176.600 0.035 0.000 0.989 40 E CA 1.393 57.732 56.400 -0.102 0.000 0.800 40 E CB -0.283 29.289 29.700 -0.213 0.000 0.746 40 E HN 0.602 nan 8.360 nan 0.000 0.452 41 Q N -0.052 119.780 119.800 0.053 0.000 2.050 41 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 41 Q C 2.272 178.316 176.000 0.074 0.000 0.980 41 Q CA 1.431 57.316 55.803 0.137 0.000 0.840 41 Q CB -0.239 28.645 28.738 0.244 0.000 0.898 41 Q HN 0.315 nan 8.270 nan 0.000 0.424 42 A N 1.107 123.942 122.820 0.025 0.000 1.877 42 A HA -0.128 4.193 4.320 0.001 0.000 0.216 42 A C 2.297 179.817 177.584 -0.106 0.000 1.186 42 A CA 1.653 53.652 52.037 -0.063 0.000 0.620 42 A CB -0.835 18.147 19.000 -0.030 0.000 0.822 42 A HN 0.401 nan 8.150 nan 0.000 0.443 43 A N -0.531 122.272 122.820 -0.029 0.000 1.930 43 A HA 0.149 4.470 4.320 0.001 0.000 0.217 43 A C 2.403 179.941 177.584 -0.077 0.000 1.175 43 A CA 1.854 53.862 52.037 -0.049 0.000 0.627 43 A CB -1.359 17.698 19.000 0.094 0.000 0.815 43 A HN 0.731 nan 8.150 nan 0.000 0.443 44 G N -0.468 108.333 108.800 0.001 0.000 2.422 44 G HA2 -0.002 3.959 3.960 0.001 0.000 0.218 44 G HA3 -0.002 3.959 3.960 0.001 0.000 0.218 44 G C 1.704 176.451 174.900 -0.255 0.000 1.146 44 G CA 1.400 46.519 45.100 0.031 0.000 0.769 44 G HN 0.784 nan 8.290 nan 0.000 0.547 45 A N 0.014 122.532 122.820 -0.503 0.000 1.930 45 A HA 0.147 4.467 4.320 0.001 0.000 0.217 45 A C 2.591 179.758 177.584 -0.695 0.000 1.175 45 A CA 1.666 53.021 52.037 -1.137 0.000 0.627 45 A CB -0.472 17.991 19.000 -0.895 0.000 0.815 45 A HN 0.240 nan 8.150 nan 0.000 0.443 46 V N -0.121 119.515 119.914 -0.464 0.000 2.307 46 V HA -0.230 3.890 4.120 0.001 0.000 0.245 46 V C 3.073 178.954 176.094 -0.355 0.000 1.045 46 V CA 1.915 63.949 62.300 -0.444 0.000 1.024 46 V CB -1.257 30.244 31.823 -0.537 0.000 0.651 46 V HN 0.599 nan 8.190 nan 0.000 0.449 47 A N -0.002 122.647 122.820 -0.285 0.000 1.908 47 A HA -0.151 4.170 4.320 0.001 0.000 0.218 47 A C 2.414 179.789 177.584 -0.349 0.000 1.181 47 A CA 2.309 54.222 52.037 -0.207 0.000 0.627 47 A CB -0.830 18.119 19.000 -0.085 0.000 0.818 47 A HN 0.573 nan 8.150 nan 0.000 0.445 48 A N -0.519 121.905 122.820 -0.660 0.000 1.855 48 A HA -0.126 4.195 4.320 0.001 0.000 0.215 48 A C 1.878 179.210 177.584 -0.420 0.000 1.191 48 A CA 1.580 53.001 52.037 -1.026 0.000 0.613 48 A CB -0.439 18.054 19.000 -0.844 0.000 0.829 48 A HN 0.439 nan 8.150 nan 0.000 0.442 49 E N 0.469 120.483 120.200 -0.309 0.000 2.418 49 E HA -0.074 4.276 4.350 0.001 0.000 0.197 49 E C 1.841 178.394 176.600 -0.079 0.000 1.026 49 E CA 1.110 57.427 56.400 -0.139 0.000 0.862 49 E CB -0.202 29.413 29.700 -0.142 0.000 0.799 49 E HN 0.738 nan 8.360 nan 0.000 0.518 50 S N -0.921 114.740 115.700 -0.065 0.000 2.540 50 S HA 0.105 4.576 4.470 0.001 0.000 0.218 50 S C 1.490 176.201 174.600 0.186 0.000 0.977 50 S CA 0.356 58.600 58.200 0.073 0.000 0.918 50 S CB 0.294 63.585 63.200 0.152 0.000 0.806 50 S HN 0.160 nan 8.310 nan 0.000 0.496 51 S N 1.781 117.535 115.700 0.091 0.000 3.669 51 S HA 0.221 4.691 4.470 0.001 0.000 0.171 51 S C 1.275 175.896 174.600 0.034 0.000 0.855 51 S CA 0.570 58.825 58.200 0.093 0.000 1.037 51 S CB -0.238 63.033 63.200 0.119 0.000 1.477 51 S HN 0.513 nan 8.310 nan 0.000 0.854 52 T N -0.771 113.830 114.554 0.078 0.000 3.043 52 T HA 0.506 4.857 4.350 0.001 0.000 0.272 52 T C 0.739 175.610 174.700 0.285 0.000 0.990 52 T CA 0.237 62.439 62.100 0.171 0.000 0.897 52 T CB 0.081 69.050 68.868 0.168 0.000 1.111 52 T HN 0.716 nan 8.240 nan 0.000 0.529 53 G N 0.302 109.169 108.800 0.111 0.000 2.502 53 G HA2 0.558 4.518 3.960 0.001 0.000 0.305 53 G HA3 0.558 4.518 3.960 0.001 0.000 0.305 53 G C -0.974 174.019 174.900 0.153 0.000 1.190 53 G CA -0.397 44.788 45.100 0.141 0.000 0.933 53 G HN 0.335 nan 8.290 nan 0.000 0.503 54 T N -1.053 113.615 114.554 0.191 0.000 2.864 54 T HA 0.404 4.755 4.350 0.001 0.000 0.299 54 T C 0.463 175.210 174.700 0.079 0.000 1.166 54 T CA -0.654 61.525 62.100 0.131 0.000 1.007 54 T CB 1.050 69.905 68.868 -0.022 0.000 1.219 54 T HN 0.704 nan 8.240 nan 0.000 0.506 55 W N 2.031 123.347 121.300 0.026 0.000 2.937 55 W HA 0.292 4.952 4.660 0.001 0.000 0.245 55 W C 0.158 176.554 176.519 -0.204 0.000 1.306 55 W CA 0.274 57.534 57.345 -0.142 0.000 1.470 55 W CB -0.802 28.661 29.460 0.005 0.000 1.132 55 W HN 0.609 nan 8.180 nan 0.000 0.675 56 T N 1.554 115.636 114.554 -0.786 0.000 2.903 56 T HA 0.321 4.672 4.350 0.001 0.000 0.299 56 T C 0.144 174.583 174.700 -0.435 0.000 1.093 56 T CA -0.101 61.545 62.100 -0.757 0.000 1.002 56 T CB 1.498 69.526 68.868 -1.401 0.000 1.127 56 T HN 0.047 nan 8.240 nan 0.000 0.488 57 T N 2.446 116.829 114.554 -0.284 0.000 2.908 57 T HA 0.404 4.755 4.350 0.001 0.000 0.325 57 T C -0.212 174.386 174.700 -0.170 0.000 1.092 57 T CA -0.446 61.544 62.100 -0.183 0.000 1.125 57 T CB 0.073 68.864 68.868 -0.130 0.000 1.016 57 T HN 0.287 nan 8.240 nan 0.000 0.550 58 L N 1.309 122.464 121.223 -0.113 0.000 2.341 58 L HA 0.465 4.805 4.340 0.001 0.000 0.267 58 L C -0.368 176.535 176.870 0.056 0.000 1.009 58 L CA -1.419 53.413 54.840 -0.013 0.000 0.819 58 L CB 1.501 43.573 42.059 0.021 0.000 1.323 58 L HN 0.817 nan 8.230 nan 0.000 0.425 59 Y N 4.321 124.651 120.300 0.051 0.000 2.359 59 Y HA 0.317 4.867 4.550 0.001 0.000 0.330 59 Y C -1.730 174.249 175.900 0.131 0.000 1.143 59 Y CA -1.422 56.717 58.100 0.066 0.000 1.318 59 Y CB 0.927 39.432 38.460 0.074 0.000 1.234 59 Y HN 0.372 nan 8.280 nan 0.000 0.522 60 P HA 0.001 nan 4.420 nan 0.000 0.268 60 P C -0.367 176.692 177.300 -0.401 0.000 1.541 60 P CA 0.174 62.892 63.100 -0.636 0.000 1.093 60 P CB -0.363 30.947 31.700 -0.651 0.000 1.551 61 W N 3.963 125.101 121.300 -0.269 0.000 2.862 61 W HA 0.209 4.869 4.660 0.001 0.000 0.376 61 W C -1.104 175.420 176.519 0.008 0.000 1.028 61 W CA -0.688 56.658 57.345 0.001 0.000 1.757 61 W CB -0.830 28.766 29.460 0.227 0.000 1.128 61 W HN 0.141 nan 8.180 nan 0.000 0.566 62 Y N -0.936 119.045 120.300 -0.532 0.000 2.581 62 Y HA 0.600 5.151 4.550 0.001 0.000 0.345 62 Y C -0.195 175.510 175.900 -0.326 0.000 1.036 62 Y CA -2.312 55.442 58.100 -0.577 0.000 1.042 62 Y CB 0.402 38.262 38.460 -1.001 0.000 1.289 62 Y HN -0.063 nan 8.280 nan 0.000 0.471 63 E N 2.281 122.441 120.200 -0.067 0.000 2.328 63 E HA -0.031 4.320 4.350 0.001 0.000 0.265 63 E C 0.360 177.004 176.600 0.073 0.000 1.057 63 E CA -0.058 56.315 56.400 -0.045 0.000 0.916 63 E CB 0.784 30.485 29.700 0.001 0.000 0.993 63 E HN 0.765 nan 8.360 nan 0.000 0.446 64 Q N 3.090 122.868 119.800 -0.036 0.000 2.084 64 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 64 Q C 1.595 177.740 176.000 0.242 0.000 0.978 64 Q CA 1.435 57.305 55.803 0.111 0.000 0.844 64 Q CB -0.087 28.626 28.738 -0.041 0.000 0.898 64 Q HN 0.636 nan 8.270 nan 0.000 0.426 65 E N 1.235 121.503 120.200 0.113 0.000 2.038 65 E HA -0.201 4.149 4.350 0.001 0.000 0.195 65 E C 2.012 178.666 176.600 0.089 0.000 1.000 65 E CA 1.461 57.914 56.400 0.088 0.000 0.803 65 E CB -0.132 29.592 29.700 0.040 0.000 0.750 65 E HN 0.182 nan 8.360 nan 0.000 0.448 66 R N -0.842 119.712 120.500 0.090 0.000 2.083 66 R HA -0.194 4.146 4.340 0.001 0.000 0.237 66 R C 2.317 178.650 176.300 0.055 0.000 1.137 66 R CA 1.862 57.997 56.100 0.058 0.000 0.951 66 R CB -0.799 29.530 30.300 0.049 0.000 0.851 66 R HN 0.432 nan 8.270 nan 0.000 0.434 67 W N 0.984 122.255 121.300 -0.048 0.000 2.333 67 W HA -0.237 4.424 4.660 0.001 0.000 0.316 67 W C 2.025 178.503 176.519 -0.067 0.000 1.215 67 W CA 2.347 59.634 57.345 -0.097 0.000 1.278 67 W CB -0.555 28.851 29.460 -0.090 0.000 1.154 67 W HN 0.204 nan 8.180 nan 0.000 0.486 68 A N -0.130 122.585 122.820 -0.175 0.000 1.933 68 A HA -0.250 4.070 4.320 0.001 0.000 0.218 68 A C 1.691 179.071 177.584 -0.340 0.000 1.175 68 A CA 2.223 53.987 52.037 -0.455 0.000 0.628 68 A CB -1.288 17.697 19.000 -0.026 0.000 0.814 68 A HN 0.457 nan 8.150 nan 0.000 0.444 69 D N -0.548 119.740 120.400 -0.187 0.000 2.219 69 D HA -0.058 4.583 4.640 0.001 0.000 0.205 69 D C 1.450 177.608 176.300 -0.236 0.000 0.970 69 D CA 0.901 54.817 54.000 -0.140 0.000 0.851 69 D CB -0.105 40.676 40.800 -0.032 0.000 0.943 69 D HN 0.438 nan 8.370 nan 0.000 0.488 70 L N -0.334 120.696 121.223 -0.323 0.000 2.640 70 L HA 0.253 4.593 4.340 0.001 0.000 0.230 70 L C 0.429 177.092 176.870 -0.344 0.000 1.123 70 L CA -0.223 54.389 54.840 -0.380 0.000 0.900 70 L CB 0.377 42.223 42.059 -0.355 0.000 1.146 70 L HN -0.152 nan 8.230 nan 0.000 0.484 71 S N 0.914 116.375 115.700 -0.398 0.000 2.565 71 S HA 0.550 5.021 4.470 0.001 0.000 0.274 71 S C 0.486 174.948 174.600 -0.230 0.000 1.309 71 S CA -0.640 57.380 58.200 -0.301 0.000 1.043 71 S CB 1.587 64.479 63.200 -0.514 0.000 0.939 71 S HN 0.264 nan 8.310 nan 0.000 0.504 72 A N 3.224 125.977 122.820 -0.112 0.000 2.313 72 A HA 0.511 4.831 4.320 0.001 0.000 0.261 72 A C -0.004 177.434 177.584 -0.243 0.000 1.090 72 A CA -0.303 51.545 52.037 -0.314 0.000 0.807 72 A CB 0.300 18.914 19.000 -0.643 0.000 1.055 72 A HN 0.762 nan 8.150 nan 0.000 0.492 73 K N 0.529 120.738 120.400 -0.317 0.000 2.545 73 K HA 0.501 4.821 4.320 0.001 0.000 0.252 73 K C -0.750 175.842 176.600 -0.012 0.000 0.948 73 K CA -0.329 55.841 56.287 -0.195 0.000 0.827 73 K CB 2.009 34.281 32.500 -0.380 0.000 1.128 73 K HN 0.794 nan 8.250 nan 0.000 0.429 74 A N 3.428 126.253 122.820 0.007 0.000 2.410 74 A HA 0.163 4.483 4.320 0.001 0.000 0.292 74 A C 0.065 177.710 177.584 0.102 0.000 1.232 74 A CA 0.031 52.047 52.037 -0.036 0.000 0.893 74 A CB -0.552 18.414 19.000 -0.056 0.000 1.131 74 A HN 0.920 nan 8.150 nan 0.000 0.530 75 Y N 0.264 120.571 120.300 0.012 0.000 2.430 75 Y HA 0.491 5.042 4.550 0.001 0.000 0.254 75 Y C 0.009 176.010 175.900 0.169 0.000 1.088 75 Y CA -0.332 57.858 58.100 0.151 0.000 1.267 75 Y CB 0.289 38.875 38.460 0.211 0.000 1.204 75 Y HN 0.463 nan 8.280 nan 0.000 0.515 76 D N 0.463 120.526 120.400 -0.562 0.000 2.787 76 D HA 0.438 5.079 4.640 0.001 0.000 0.246 76 D C -1.882 174.233 176.300 -0.309 0.000 1.150 76 D CA -0.366 53.473 54.000 -0.268 0.000 0.864 76 D CB 1.230 41.792 40.800 -0.396 0.000 1.481 76 D HN 0.054 nan 8.370 nan 0.000 0.509 77 F N 2.236 122.211 119.950 0.042 0.000 2.507 77 F HA 0.334 4.861 4.527 0.001 0.000 0.328 77 F C -0.468 175.539 175.800 0.346 0.000 1.136 77 F CA -0.980 57.128 58.000 0.180 0.000 0.930 77 F CB 1.813 40.868 39.000 0.093 0.000 1.166 77 F HN 0.378 nan 8.300 nan 0.000 0.436 78 H N 1.974 121.284 119.070 0.401 0.000 2.646 78 H HA 0.262 4.818 4.556 0.001 0.000 0.328 78 H C -1.120 174.250 175.328 0.071 0.000 0.998 78 H CA -0.923 55.248 56.048 0.206 0.000 1.225 78 H CB 1.031 30.799 29.762 0.009 0.000 1.457 78 H HN 0.520 nan 8.280 nan 0.000 0.505 79 D N 4.957 124.899 120.400 -0.762 0.000 2.339 79 D HA -0.018 4.622 4.640 0.001 0.000 0.256 79 D C 0.718 176.410 176.300 -1.014 0.000 1.214 79 D CA -0.164 52.937 54.000 -1.498 0.000 0.877 79 D CB 0.783 40.588 40.800 -1.657 0.000 1.111 79 D HN 0.543 nan 8.370 nan 0.000 0.478 80 M N 2.718 121.908 119.600 -0.683 0.000 2.506 80 M HA 0.157 4.637 4.480 0.001 0.000 0.260 80 M C 1.658 177.802 176.300 -0.260 0.000 1.104 80 M CA 0.862 55.966 55.300 -0.326 0.000 1.112 80 M CB -0.688 31.863 32.600 -0.083 0.000 1.401 80 M HN 0.765 nan 8.290 nan 0.000 0.473 81 G N 1.518 110.104 108.800 -0.357 0.000 2.176 81 G HA2 -0.242 3.718 3.960 0.001 0.000 0.253 81 G HA3 -0.242 3.718 3.960 0.001 0.000 0.253 81 G C 0.251 175.085 174.900 -0.110 0.000 0.979 81 G CA 0.635 45.599 45.100 -0.226 0.000 0.641 81 G HN 0.565 nan 8.290 nan 0.000 0.530 82 D N -0.456 119.905 120.400 -0.065 0.000 2.395 82 D HA 0.434 5.074 4.640 0.001 0.000 0.213 82 D C 1.695 178.000 176.300 0.009 0.000 1.110 82 D CA 0.599 54.605 54.000 0.010 0.000 0.835 82 D CB -0.267 40.596 40.800 0.105 0.000 0.965 82 D HN 1.558 nan 8.370 nan 0.000 0.505 83 G N 0.090 108.886 108.800 -0.006 0.000 2.195 83 G HA2 -0.221 3.739 3.960 0.001 0.000 0.224 83 G HA3 -0.221 3.739 3.960 0.001 0.000 0.224 83 G C 0.338 175.330 174.900 0.153 0.000 0.990 83 G CA 0.219 45.359 45.100 0.067 0.000 0.639 83 G HN 0.834 nan 8.290 nan 0.000 0.514 84 S N -1.068 114.704 115.700 0.121 0.000 2.704 84 S HA 0.856 5.327 4.470 0.001 0.000 0.305 84 S C -0.852 173.813 174.600 0.109 0.000 1.107 84 S CA -0.676 57.676 58.200 0.254 0.000 0.993 84 S CB 2.052 65.468 63.200 0.360 0.000 1.110 84 S HN 0.653 nan 8.310 nan 0.000 0.534 85 W N -0.019 121.368 121.300 0.145 0.000 3.022 85 W HA 0.548 5.208 4.660 0.001 0.000 0.335 85 W C -0.940 175.649 176.519 0.117 0.000 1.133 85 W CA -0.916 56.500 57.345 0.117 0.000 1.219 85 W CB 1.315 30.862 29.460 0.146 0.000 1.409 85 W HN 0.476 nan 8.180 nan 0.000 0.507 86 I N 3.905 124.658 120.570 0.306 0.000 2.337 86 I HA 0.267 4.437 4.170 0.001 0.000 0.291 86 I C -0.231 175.950 176.117 0.107 0.000 1.046 86 I CA -0.760 60.649 61.300 0.182 0.000 1.324 86 I CB 0.133 38.167 38.000 0.056 0.000 1.409 86 I HN 0.060 nan 8.210 nan 0.000 0.494 87 V N 7.852 127.777 119.914 0.019 0.000 2.487 87 V HA 0.437 4.557 4.120 0.001 0.000 0.298 87 V C 0.254 176.235 176.094 -0.189 0.000 1.028 87 V CA -0.869 61.286 62.300 -0.240 0.000 0.860 87 V CB 2.039 33.670 31.823 -0.320 0.000 0.991 87 V HN 0.640 nan 8.190 nan 0.000 0.427 88 R N 4.987 125.245 120.500 -0.404 0.000 2.312 88 R HA 0.726 5.066 4.340 0.001 0.000 0.311 88 R C -1.038 175.034 176.300 -0.380 0.000 1.004 88 R CA -0.447 55.428 56.100 -0.375 0.000 0.902 88 R CB 1.632 31.581 30.300 -0.584 0.000 1.073 88 R HN 0.594 nan 8.270 nan 0.000 0.457 89 I N 1.800 122.390 120.570 0.033 0.000 2.498 89 I HA 0.419 4.590 4.170 0.001 0.000 0.290 89 I C -0.270 175.983 176.117 0.228 0.000 1.032 89 I CA -0.934 60.425 61.300 0.099 0.000 1.073 89 I CB 2.128 40.185 38.000 0.094 0.000 1.251 89 I HN 0.610 nan 8.210 nan 0.000 0.426 90 A N 6.389 129.308 122.820 0.165 0.000 2.305 90 A HA 0.795 5.115 4.320 0.001 0.000 0.322 90 A C -1.468 176.042 177.584 -0.124 0.000 1.187 90 A CA -0.265 51.879 52.037 0.178 0.000 0.825 90 A CB 0.516 19.636 19.000 0.200 0.000 1.164 90 A HN 0.644 nan 8.150 nan 0.000 0.498 91 Y N 2.385 122.811 120.300 0.211 0.000 2.391 91 Y HA 0.462 5.013 4.550 0.001 0.000 0.341 91 Y C -2.262 173.759 175.900 0.203 0.000 0.965 91 Y CA -2.488 55.727 58.100 0.192 0.000 1.067 91 Y CB 2.271 40.967 38.460 0.394 0.000 1.199 91 Y HN 0.508 nan 8.280 nan 0.000 0.450 92 P HA -0.006 nan 4.420 nan 0.000 0.275 92 P C 0.469 177.878 177.300 0.181 0.000 1.227 92 P CA -0.256 62.905 63.100 0.101 0.000 0.781 92 P CB 0.681 32.327 31.700 -0.090 0.000 0.906 93 F N 3.063 123.199 119.950 0.309 0.000 2.216 93 F HA -0.180 4.347 4.527 0.001 0.000 0.300 93 F C 1.864 177.826 175.800 0.270 0.000 1.085 93 F CA 1.313 59.491 58.000 0.296 0.000 1.326 93 F CB -1.930 37.166 39.000 0.159 0.000 1.027 93 F HN 0.417 nan 8.300 nan 0.000 0.497 94 H N -0.146 118.796 119.070 -0.213 0.000 2.553 94 H HA 0.450 5.007 4.556 0.001 0.000 0.269 94 H C 1.624 176.905 175.328 -0.078 0.000 1.011 94 H CA 0.527 56.543 56.048 -0.054 0.000 1.150 94 H CB -0.849 28.770 29.762 -0.238 0.000 1.339 94 H HN 0.423 nan 8.280 nan 0.000 0.604 95 A N 0.467 123.041 122.820 -0.410 0.000 2.119 95 A HA 0.181 4.501 4.320 0.001 0.000 0.216 95 A C 0.144 177.390 177.584 -0.563 0.000 1.152 95 A CA -0.016 51.673 52.037 -0.581 0.000 0.708 95 A CB -0.230 18.314 19.000 -0.760 0.000 0.805 95 A HN 0.190 nan 8.150 nan 0.000 0.460 96 F N -0.343 119.599 119.950 -0.014 0.000 2.507 96 F HA 0.419 4.946 4.527 0.001 0.000 0.327 96 F C 0.464 176.265 175.800 0.003 0.000 1.068 96 F CA -1.233 56.759 58.000 -0.013 0.000 0.965 96 F CB 0.984 39.964 39.000 -0.034 0.000 1.192 96 F HN 0.128 nan 8.300 nan 0.000 0.476 97 E N 1.772 122.076 120.200 0.173 0.000 2.384 97 E HA -0.010 4.341 4.350 0.001 0.000 0.266 97 E C -0.292 176.338 176.600 0.051 0.000 1.012 97 E CA -0.313 56.139 56.400 0.086 0.000 0.901 97 E CB 0.624 30.354 29.700 0.051 0.000 0.967 97 E HN 0.689 nan 8.360 nan 0.000 0.435 98 E N 2.990 123.201 120.200 0.019 0.000 2.414 98 E HA 0.072 4.422 4.350 0.001 0.000 0.263 98 E C -0.296 176.237 176.600 -0.111 0.000 1.000 98 E CA 0.706 57.074 56.400 -0.053 0.000 0.914 98 E CB 0.294 29.962 29.700 -0.053 0.000 0.948 98 E HN 0.729 nan 8.360 nan 0.000 0.444 99 A N 4.164 126.861 122.820 -0.206 0.000 2.687 99 A HA -0.234 4.087 4.320 0.001 0.000 0.299 99 A C -0.154 177.318 177.584 -0.186 0.000 1.497 99 A CA 1.121 52.995 52.037 -0.271 0.000 0.751 99 A CB -1.806 17.053 19.000 -0.234 0.000 1.048 99 A HN 0.554 nan 8.150 nan 0.000 0.464 100 N N -0.346 118.264 118.700 -0.151 0.000 2.762 100 N HA 0.383 5.124 4.740 0.001 0.000 0.252 100 N C 0.384 175.845 175.510 -0.082 0.000 1.269 100 N CA -0.238 52.764 53.050 -0.079 0.000 0.799 100 N CB 0.635 39.105 38.487 -0.028 0.000 1.173 100 N HN 0.402 nan 8.380 nan 0.000 0.516 101 L N 4.658 125.844 121.223 -0.061 0.000 2.056 101 L HA 0.249 4.589 4.340 0.001 0.000 0.207 101 L C -1.032 175.781 176.870 -0.094 0.000 1.078 101 L CA 1.894 56.710 54.840 -0.041 0.000 0.749 101 L CB -0.848 41.278 42.059 0.112 0.000 0.901 101 L HN 0.333 nan 8.230 nan 0.000 0.433 102 P HA -0.098 nan 4.420 nan 0.000 0.215 102 P C 1.636 178.919 177.300 -0.029 0.000 1.153 102 P CA 1.787 64.877 63.100 -0.016 0.000 0.853 102 P CB -0.380 31.366 31.700 0.078 0.000 0.788 103 G N -0.174 108.622 108.800 -0.006 0.000 2.422 103 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 103 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 103 G C 1.496 176.415 174.900 0.032 0.000 1.146 103 G CA 0.420 45.537 45.100 0.027 0.000 0.769 103 G HN 0.285 nan 8.290 nan 0.000 0.547 104 L N -0.066 121.116 121.223 -0.068 0.000 2.072 104 L HA 0.151 4.492 4.340 0.001 0.000 0.205 104 L C 2.689 179.448 176.870 -0.185 0.000 1.079 104 L CA 0.827 55.535 54.840 -0.220 0.000 0.752 104 L CB -0.138 41.627 42.059 -0.491 0.000 0.906 104 L HN 0.169 nan 8.230 nan 0.000 0.436 105 L N 0.007 121.112 121.223 -0.196 0.000 2.131 105 L HA -0.166 4.175 4.340 0.001 0.000 0.210 105 L C 2.800 179.623 176.870 -0.078 0.000 1.092 105 L CA 0.968 55.687 54.840 -0.203 0.000 0.759 105 L CB -0.849 40.983 42.059 -0.379 0.000 0.903 105 L HN 0.360 nan 8.230 nan 0.000 0.435 106 A N -1.322 121.479 122.820 -0.032 0.000 2.070 106 A HA -0.182 4.138 4.320 0.001 0.000 0.220 106 A C 2.517 180.124 177.584 0.039 0.000 1.159 106 A CA 2.047 54.097 52.037 0.022 0.000 0.656 106 A CB -0.330 18.694 19.000 0.039 0.000 0.800 106 A HN 0.350 nan 8.150 nan 0.000 0.453 107 S N -1.130 114.599 115.700 0.049 0.000 2.384 107 S HA 0.088 4.558 4.470 0.001 0.000 0.217 107 S C 1.496 176.113 174.600 0.029 0.000 1.041 107 S CA 0.810 59.062 58.200 0.086 0.000 0.948 107 S CB -0.201 63.155 63.200 0.260 0.000 0.872 107 S HN 0.369 nan 8.310 nan 0.000 0.512 108 I N 1.209 121.753 120.570 -0.042 0.000 3.578 108 I HA 0.294 4.465 4.170 0.001 0.000 0.295 108 I C 0.971 177.118 176.117 0.051 0.000 1.280 108 I CA 0.444 61.723 61.300 -0.036 0.000 1.347 108 I CB 0.366 38.242 38.000 -0.206 0.000 1.051 108 I HN 0.305 nan 8.210 nan 0.000 0.460 109 A N -0.443 122.392 122.820 0.024 0.000 2.676 109 A HA 0.727 5.048 4.320 0.001 0.000 0.258 109 A C 0.800 178.514 177.584 0.218 0.000 0.898 109 A CA 0.115 52.245 52.037 0.155 0.000 1.087 109 A CB -0.681 18.442 19.000 0.205 0.000 1.214 109 A HN 0.285 nan 8.150 nan 0.000 0.474 110 G N 0.141 108.980 108.800 0.064 0.000 3.374 110 G HA2 0.236 4.197 3.960 0.001 0.000 0.200 110 G HA3 0.236 4.197 3.960 0.001 0.000 0.200 110 G C 0.744 175.704 174.900 0.100 0.000 1.801 110 G CA 0.245 45.407 45.100 0.103 0.000 0.842 110 G HN 0.210 nan 8.290 nan 0.000 0.688 111 N N 1.282 120.010 118.700 0.046 0.000 2.192 111 N HA -0.145 4.595 4.740 0.001 0.000 0.188 111 N C 2.367 177.872 175.510 -0.007 0.000 1.013 111 N CA 1.410 54.485 53.050 0.041 0.000 0.863 111 N CB -0.518 37.986 38.487 0.027 0.000 0.990 111 N HN 0.611 nan 8.380 nan 0.000 0.430 112 I N -2.532 117.955 120.570 -0.138 0.000 2.399 112 I HA -0.222 3.948 4.170 0.001 0.000 0.254 112 I C 1.324 177.319 176.117 -0.204 0.000 1.146 112 I CA 1.363 62.509 61.300 -0.257 0.000 1.412 112 I CB -0.743 36.985 38.000 -0.454 0.000 1.076 112 I HN -0.190 nan 8.210 nan 0.000 0.432 113 F N 2.393 122.353 119.950 0.017 0.000 2.365 113 F HA 0.065 4.592 4.527 0.001 0.000 0.300 113 F C 2.480 178.377 175.800 0.160 0.000 1.090 113 F CA 1.262 59.318 58.000 0.092 0.000 1.408 113 F CB -0.659 38.370 39.000 0.048 0.000 1.060 113 F HN 0.166 nan 8.300 nan 0.000 0.534 114 G N -1.036 107.898 108.800 0.224 0.000 3.126 114 G HA2 0.151 4.111 3.960 0.001 0.000 0.224 114 G HA3 0.151 4.111 3.960 0.001 0.000 0.224 114 G C 0.660 175.597 174.900 0.062 0.000 1.142 114 G CA -0.331 44.855 45.100 0.144 0.000 0.759 114 G HN 0.060 nan 8.290 nan 0.000 0.550 115 M N 0.826 120.441 119.600 0.025 0.000 2.252 115 M HA 0.128 4.608 4.480 0.001 0.000 0.348 115 M C 1.246 177.524 176.300 -0.036 0.000 1.334 115 M CA 0.257 55.539 55.300 -0.030 0.000 1.071 115 M CB 1.156 33.701 32.600 -0.091 0.000 1.763 115 M HN 0.002 nan 8.290 nan 0.000 0.452 116 K N 1.596 121.965 120.400 -0.052 0.000 2.209 116 K HA -0.153 4.167 4.320 0.001 0.000 0.204 116 K C 1.836 178.363 176.600 -0.122 0.000 1.048 116 K CA 1.204 57.455 56.287 -0.061 0.000 0.940 116 K CB -0.069 32.401 32.500 -0.050 0.000 0.729 116 K HN 0.529 nan 8.250 nan 0.000 0.451 117 R N 1.383 121.760 120.500 -0.204 0.000 2.237 117 R HA -0.055 4.286 4.340 0.001 0.000 0.219 117 R C 0.162 176.325 176.300 -0.229 0.000 1.080 117 R CA 0.549 56.413 56.100 -0.393 0.000 0.995 117 R CB 0.152 30.186 30.300 -0.444 0.000 0.875 117 R HN 0.050 nan 8.270 nan 0.000 0.462 118 V N -1.587 118.262 119.914 -0.110 0.000 2.513 118 V HA 0.305 4.425 4.120 0.001 0.000 0.299 118 V C 0.694 176.799 176.094 0.019 0.000 1.035 118 V CA -0.906 61.381 62.300 -0.023 0.000 0.889 118 V CB 1.958 33.784 31.823 0.005 0.000 0.988 118 V HN 0.023 nan 8.190 nan 0.000 0.440 119 K N 3.314 123.742 120.400 0.046 0.000 2.116 119 K HA 0.312 4.633 4.320 0.001 0.000 0.203 119 K C 0.750 177.379 176.600 0.047 0.000 1.052 119 K CA 1.236 57.543 56.287 0.034 0.000 0.952 119 K CB 0.065 32.587 32.500 0.037 0.000 0.729 119 K HN 1.063 nan 8.250 nan 0.000 0.446 120 G N 0.442 109.329 108.800 0.146 0.000 2.718 120 G HA2 0.530 4.491 3.960 0.001 0.000 0.295 120 G HA3 0.530 4.491 3.960 0.001 0.000 0.295 120 G C -2.285 172.857 174.900 0.404 0.000 1.421 120 G CA -0.657 44.631 45.100 0.313 0.000 0.902 120 G HN 0.076 nan 8.290 nan 0.000 0.501 121 L N 0.878 122.469 121.223 0.614 0.000 2.528 121 L HA 0.733 5.074 4.340 0.001 0.000 0.267 121 L C -0.874 176.248 176.870 0.420 0.000 0.961 121 L CA -0.741 54.334 54.840 0.391 0.000 0.866 121 L CB 1.917 44.101 42.059 0.209 0.000 1.248 121 L HN 0.477 nan 8.230 nan 0.000 0.404 122 R N 4.491 125.238 120.500 0.413 0.000 2.409 122 R HA 0.448 4.788 4.340 0.001 0.000 0.313 122 R C -1.509 175.006 176.300 0.358 0.000 0.953 122 R CA -0.908 55.400 56.100 0.347 0.000 0.849 122 R CB 1.539 31.976 30.300 0.229 0.000 1.171 122 R HN 0.691 nan 8.270 nan 0.000 0.458 123 L N 4.896 126.330 121.223 0.352 0.000 2.385 123 L HA 0.169 4.509 4.340 0.001 0.000 0.281 123 L C 1.034 177.913 176.870 0.015 0.000 1.106 123 L CA 0.708 55.576 54.840 0.047 0.000 0.856 123 L CB 0.690 42.806 42.059 0.095 0.000 1.186 123 L HN 0.558 nan 8.230 nan 0.000 0.453 124 E N 2.275 122.443 120.200 -0.054 0.000 2.166 124 E HA 0.106 4.456 4.350 0.001 0.000 0.192 124 E C -0.207 176.410 176.600 0.027 0.000 0.967 124 E CA 0.428 56.821 56.400 -0.012 0.000 0.840 124 E CB 0.439 30.145 29.700 0.009 0.000 0.795 124 E HN 0.679 nan 8.360 nan 0.000 0.470 125 D N -0.853 119.538 120.400 -0.015 0.000 2.623 125 D HA 0.346 4.987 4.640 0.001 0.000 0.241 125 D C -1.901 174.378 176.300 -0.034 0.000 1.241 125 D CA -0.675 53.376 54.000 0.084 0.000 0.788 125 D CB 1.734 42.603 40.800 0.115 0.000 1.413 125 D HN -0.130 nan 8.370 nan 0.000 0.429 126 L N 3.279 124.477 121.223 -0.042 0.000 2.457 126 L HA 0.428 4.768 4.340 0.001 0.000 0.266 126 L C -1.835 174.929 176.870 -0.177 0.000 0.979 126 L CA -0.692 54.056 54.840 -0.155 0.000 0.857 126 L CB 1.151 43.009 42.059 -0.335 0.000 1.213 126 L HN 0.422 nan 8.230 nan 0.000 0.418 127 Y N 5.428 125.685 120.300 -0.073 0.000 2.350 127 Y HA 0.628 5.178 4.550 0.001 0.000 0.340 127 Y C -1.296 174.716 175.900 0.187 0.000 1.006 127 Y CA -0.373 57.725 58.100 -0.003 0.000 1.166 127 Y CB 0.639 39.156 38.460 0.095 0.000 1.168 127 Y HN 0.423 nan 8.280 nan 0.000 0.502 128 F N 8.165 127.648 119.950 -0.779 0.000 2.427 128 F HA 0.439 4.967 4.527 0.001 0.000 0.346 128 F C -2.094 173.153 175.800 -0.922 0.000 1.120 128 F CA -3.531 54.088 58.000 -0.635 0.000 1.033 128 F CB 1.091 39.879 39.000 -0.354 0.000 1.126 128 F HN 0.452 nan 8.300 nan 0.000 0.462 129 P HA 0.031 nan 4.420 nan 0.000 0.272 129 P C 0.744 177.979 177.300 -0.109 0.000 1.240 129 P CA -0.098 62.926 63.100 -0.127 0.000 0.791 129 P CB 1.078 32.840 31.700 0.103 0.000 0.978 130 E N 1.210 121.382 120.200 -0.047 0.000 2.130 130 E HA -0.273 4.078 4.350 0.001 0.000 0.196 130 E C 1.819 178.264 176.600 -0.258 0.000 0.998 130 E CA 1.607 57.895 56.400 -0.187 0.000 0.806 130 E CB -0.121 29.363 29.700 -0.360 0.000 0.738 130 E HN 0.357 nan 8.360 nan 0.000 0.459 131 K N -0.104 120.135 120.400 -0.268 0.000 2.103 131 K HA -0.186 4.134 4.320 0.001 0.000 0.207 131 K C 2.059 178.466 176.600 -0.320 0.000 1.048 131 K CA 1.223 57.297 56.287 -0.356 0.000 0.930 131 K CB -0.027 32.114 32.500 -0.599 0.000 0.716 131 K HN 0.099 nan 8.250 nan 0.000 0.444 132 L N 0.726 121.776 121.223 -0.289 0.000 2.095 132 L HA -0.087 4.253 4.340 0.001 0.000 0.204 132 L C 2.039 178.898 176.870 -0.019 0.000 1.080 132 L CA 0.843 55.517 54.840 -0.277 0.000 0.759 132 L CB -0.334 41.416 42.059 -0.515 0.000 0.914 132 L HN 0.203 nan 8.230 nan 0.000 0.439 133 I N -0.114 120.485 120.570 0.048 0.000 2.185 133 I HA -0.336 3.834 4.170 0.001 0.000 0.246 133 I C 2.338 178.551 176.117 0.160 0.000 1.088 133 I CA 1.582 62.989 61.300 0.179 0.000 1.347 133 I CB -1.060 37.004 38.000 0.106 0.000 1.041 133 I HN 0.332 nan 8.210 nan 0.000 0.415 134 R N 0.364 120.849 120.500 -0.025 0.000 2.323 134 R HA -0.063 4.277 4.340 0.001 0.000 0.198 134 R C 1.604 177.855 176.300 -0.083 0.000 0.988 134 R CA 0.242 56.305 56.100 -0.061 0.000 1.041 134 R CB -0.071 30.138 30.300 -0.151 0.000 0.926 134 R HN 0.497 nan 8.270 nan 0.000 0.476 135 E N -0.473 119.646 120.200 -0.135 0.000 2.481 135 E HA 0.006 4.357 4.350 0.001 0.000 0.195 135 E C -0.462 175.901 176.600 -0.395 0.000 1.047 135 E CA 0.351 56.571 56.400 -0.301 0.000 0.867 135 E CB 0.284 29.712 29.700 -0.454 0.000 0.858 135 E HN 0.077 nan 8.360 nan 0.000 0.513 136 F N -0.271 119.661 119.950 -0.029 0.000 2.523 136 F HA 0.220 4.748 4.527 0.001 0.000 0.329 136 F C 1.197 177.006 175.800 0.015 0.000 1.061 136 F CA -0.845 57.163 58.000 0.013 0.000 0.967 136 F CB 1.272 40.306 39.000 0.056 0.000 1.218 136 F HN -0.234 nan 8.300 nan 0.000 0.480 137 D N 0.455 120.990 120.400 0.225 0.000 2.388 137 D HA 0.216 4.857 4.640 0.001 0.000 0.208 137 D C 1.166 177.537 176.300 0.118 0.000 1.035 137 D CA 1.115 55.188 54.000 0.122 0.000 0.875 137 D CB 0.417 41.258 40.800 0.069 0.000 0.984 137 D HN 0.729 nan 8.370 nan 0.000 0.508 138 G N 1.638 110.529 108.800 0.152 0.000 2.752 138 G HA2 -0.227 3.733 3.960 0.001 0.000 0.234 138 G HA3 -0.227 3.733 3.960 0.001 0.000 0.234 138 G C -2.626 172.310 174.900 0.060 0.000 1.367 138 G CA -0.973 44.183 45.100 0.093 0.000 0.879 138 G HN -0.006 nan 8.290 nan 0.000 0.563 139 P HA 0.403 nan 4.420 nan 0.000 0.267 139 P C 0.772 178.089 177.300 0.028 0.000 1.205 139 P CA 0.873 63.999 63.100 0.042 0.000 0.765 139 P CB 0.934 32.649 31.700 0.024 0.000 0.828 140 A N 2.523 125.370 122.820 0.045 0.000 1.968 140 A HA -0.070 4.251 4.320 0.001 0.000 0.217 140 A C 1.324 178.761 177.584 -0.244 0.000 1.169 140 A CA 1.398 53.382 52.037 -0.089 0.000 0.638 140 A CB -1.053 17.893 19.000 -0.090 0.000 0.812 140 A HN 0.498 nan 8.150 nan 0.000 0.446 141 F N -1.081 118.848 119.950 -0.035 0.000 2.479 141 F HA 0.419 4.946 4.527 0.001 0.000 0.280 141 F C 1.786 177.563 175.800 -0.039 0.000 0.982 141 F CA 0.665 58.645 58.000 -0.033 0.000 1.276 141 F CB -0.662 38.315 39.000 -0.039 0.000 1.137 141 F HN 0.435 nan 8.300 nan 0.000 0.660 142 G N 1.283 110.184 108.800 0.168 0.000 2.749 142 G HA2 -0.290 3.671 3.960 0.001 0.000 0.242 142 G HA3 -0.290 3.671 3.960 0.001 0.000 0.242 142 G C 0.742 175.632 174.900 -0.016 0.000 1.364 142 G CA -0.032 45.086 45.100 0.030 0.000 0.888 142 G HN 0.281 nan 8.290 nan 0.000 0.566 143 I N 0.431 120.865 120.570 -0.227 0.000 2.118 143 I HA -0.154 4.016 4.170 0.001 0.000 0.241 143 I C 3.339 179.316 176.117 -0.232 0.000 1.070 143 I CA 2.994 63.968 61.300 -0.543 0.000 1.327 143 I CB -0.987 36.547 38.000 -0.777 0.000 1.034 143 I HN 0.933 nan 8.210 nan 0.000 0.405 144 E N 1.181 121.303 120.200 -0.131 0.000 2.058 144 E HA -0.188 4.162 4.350 0.001 0.000 0.194 144 E C 2.326 178.953 176.600 0.045 0.000 0.997 144 E CA 1.603 57.978 56.400 -0.041 0.000 0.801 144 E CB -1.655 28.022 29.700 -0.038 0.000 0.746 144 E HN 0.655 nan 8.360 nan 0.000 0.450 145 G N -0.057 108.799 108.800 0.093 0.000 2.422 145 G HA2 -0.088 3.873 3.960 0.001 0.000 0.218 145 G HA3 -0.088 3.873 3.960 0.001 0.000 0.218 145 G C 1.936 177.010 174.900 0.290 0.000 1.146 145 G CA 1.286 46.520 45.100 0.222 0.000 0.769 145 G HN 0.468 nan 8.290 nan 0.000 0.547 146 V N 0.333 120.398 119.914 0.251 0.000 2.488 146 V HA -0.051 4.070 4.120 0.001 0.000 0.246 146 V C 2.846 179.100 176.094 0.266 0.000 1.046 146 V CA 1.419 63.876 62.300 0.262 0.000 1.053 146 V CB -0.389 31.662 31.823 0.379 0.000 0.679 146 V HN 0.271 nan 8.190 nan 0.000 0.458 147 R N 0.193 120.845 120.500 0.253 0.000 2.096 147 R HA -0.184 4.157 4.340 0.001 0.000 0.235 147 R C 2.423 178.811 176.300 0.148 0.000 1.127 147 R CA 1.580 57.807 56.100 0.211 0.000 0.968 147 R CB -0.274 30.117 30.300 0.153 0.000 0.861 147 R HN 0.464 nan 8.270 nan 0.000 0.440 148 K N 0.909 121.388 120.400 0.132 0.000 2.103 148 K HA -0.106 4.214 4.320 0.001 0.000 0.204 148 K C 2.146 178.820 176.600 0.122 0.000 1.052 148 K CA 1.076 57.429 56.287 0.111 0.000 0.945 148 K CB -0.029 32.530 32.500 0.098 0.000 0.722 148 K HN 0.084 nan 8.250 nan 0.000 0.443 149 M N 0.739 120.431 119.600 0.153 0.000 2.108 149 M HA -0.152 4.328 4.480 0.001 0.000 0.261 149 M C 1.281 177.655 176.300 0.124 0.000 1.066 149 M CA 1.627 57.012 55.300 0.142 0.000 1.107 149 M CB 0.086 32.767 32.600 0.135 0.000 1.356 149 M HN 0.176 nan 8.290 nan 0.000 0.406 150 L N -0.260 121.044 121.223 0.135 0.000 2.607 150 L HA 0.169 4.510 4.340 0.001 0.000 0.228 150 L C -0.010 176.918 176.870 0.096 0.000 1.123 150 L CA -0.045 54.866 54.840 0.118 0.000 0.890 150 L CB -0.178 41.962 42.059 0.135 0.000 1.103 150 L HN 0.331 nan 8.230 nan 0.000 0.468 151 E N 1.152 121.409 120.200 0.095 0.000 2.252 151 E HA -0.209 4.142 4.350 0.001 0.000 0.218 151 E C -0.368 176.277 176.600 0.075 0.000 1.253 151 E CA 0.318 56.764 56.400 0.077 0.000 0.705 151 E CB -1.331 28.405 29.700 0.061 0.000 1.172 151 E HN 0.460 nan 8.360 nan 0.000 0.369 152 I N -0.495 120.131 120.570 0.095 0.000 2.466 152 I HA 0.200 4.371 4.170 0.001 0.000 0.279 152 I C 1.194 177.372 176.117 0.102 0.000 1.033 152 I CA -0.137 61.219 61.300 0.094 0.000 1.123 152 I CB 1.149 39.215 38.000 0.109 0.000 1.237 152 I HN 0.176 nan 8.210 nan 0.000 0.460 153 K N 3.296 123.741 120.400 0.076 0.000 2.137 153 K HA -0.003 4.318 4.320 0.001 0.000 0.202 153 K C 0.993 177.633 176.600 0.066 0.000 1.052 153 K CA 1.392 57.718 56.287 0.065 0.000 0.961 153 K CB -0.029 32.498 32.500 0.045 0.000 0.741 153 K HN 0.605 nan 8.250 nan 0.000 0.452 154 D N -1.313 119.126 120.400 0.064 0.000 3.099 154 D HA 0.073 4.713 4.640 0.001 0.000 0.291 154 D C 0.696 177.035 176.300 0.065 0.000 1.209 154 D CA 0.081 54.114 54.000 0.055 0.000 1.032 154 D CB -0.109 40.710 40.800 0.033 0.000 1.324 154 D HN 0.518 nan 8.370 nan 0.000 0.440 155 R N 2.039 122.572 120.500 0.054 0.000 2.827 155 R HA 0.298 4.638 4.340 0.001 0.000 0.269 155 R C -2.562 173.784 176.300 0.076 0.000 1.048 155 R CA -0.896 55.230 56.100 0.044 0.000 1.173 155 R CB -0.912 29.402 30.300 0.022 0.000 1.070 155 R HN -0.131 nan 8.270 nan 0.000 0.498 156 P HA 0.034 nan 4.420 nan 0.000 0.272 156 P C -0.380 176.948 177.300 0.047 0.000 1.223 156 P CA -0.207 62.928 63.100 0.058 0.000 0.784 156 P CB 0.386 32.101 31.700 0.025 0.000 0.923 157 I N 2.400 122.961 120.570 -0.015 0.000 2.575 157 I HA 0.113 4.283 4.170 0.001 0.000 0.285 157 I C 0.083 176.275 176.117 0.125 0.000 1.085 157 I CA -0.213 61.100 61.300 0.022 0.000 1.403 157 I CB -0.560 37.380 38.000 -0.100 0.000 1.409 157 I HN 0.426 nan 8.210 nan 0.000 0.557 158 Y N 4.743 125.029 120.300 -0.023 0.000 2.391 158 Y HA 0.753 5.304 4.550 0.001 0.000 0.341 158 Y C -0.268 175.335 175.900 -0.495 0.000 0.965 158 Y CA -0.866 57.150 58.100 -0.140 0.000 1.067 158 Y CB 1.715 40.088 38.460 -0.145 0.000 1.199 158 Y HN 0.669 nan 8.280 nan 0.000 0.450 159 G N 2.894 110.882 108.800 -1.355 0.000 2.725 159 G HA2 0.643 4.603 3.960 0.001 0.000 0.288 159 G HA3 0.643 4.603 3.960 0.001 0.000 0.288 159 G C -2.321 171.794 174.900 -1.308 0.000 1.399 159 G CA -1.003 42.520 45.100 -2.627 0.000 0.859 159 G HN 0.648 nan 8.290 nan 0.000 0.479 160 V N -0.014 119.331 119.914 -0.949 0.000 2.623 160 V HA 0.469 4.589 4.120 0.001 0.000 0.304 160 V C -0.413 175.604 176.094 -0.130 0.000 1.054 160 V CA -0.715 61.360 62.300 -0.374 0.000 0.882 160 V CB 1.733 33.362 31.823 -0.324 0.000 1.002 160 V HN 0.605 nan 8.190 nan 0.000 0.424 161 V N 6.751 126.663 119.914 -0.003 0.000 2.383 161 V HA 0.342 4.463 4.120 0.001 0.000 0.275 161 V C -2.223 173.903 176.094 0.053 0.000 1.036 161 V CA -1.919 60.426 62.300 0.076 0.000 0.889 161 V CB 1.631 33.527 31.823 0.122 0.000 0.985 161 V HN 0.732 nan 8.190 nan 0.000 0.459 162 P HA 0.181 nan 4.420 nan 0.000 0.268 162 P C -0.696 176.616 177.300 0.019 0.000 1.204 162 P CA -0.007 63.070 63.100 -0.039 0.000 0.768 162 P CB 0.427 31.989 31.700 -0.230 0.000 0.842 163 K N 3.464 123.864 120.400 -0.001 0.000 2.378 163 K HA 0.464 4.784 4.320 0.001 0.000 0.252 163 K C -2.366 174.253 176.600 0.032 0.000 0.931 163 K CA -2.064 54.255 56.287 0.054 0.000 0.794 163 K CB 0.965 33.499 32.500 0.057 0.000 1.181 163 K HN 0.322 nan 8.250 nan 0.000 0.425 164 P HA 0.126 nan 4.420 nan 0.000 0.268 164 P C 0.293 177.719 177.300 0.211 0.000 1.208 164 P CA -0.172 63.001 63.100 0.122 0.000 0.777 164 P CB 0.922 32.685 31.700 0.105 0.000 0.875 165 K N 0.205 120.693 120.400 0.147 0.000 2.020 165 K HA -0.086 4.234 4.320 0.001 0.000 0.212 165 K C 1.133 177.830 176.600 0.161 0.000 1.050 165 K CA 1.743 58.119 56.287 0.149 0.000 0.929 165 K CB -0.446 32.097 32.500 0.073 0.000 0.714 165 K HN 0.533 nan 8.250 nan 0.000 0.443 166 V N -6.090 113.858 119.914 0.056 0.000 3.167 166 V HA 0.774 4.894 4.120 0.001 0.000 0.310 166 V C 0.380 176.359 176.094 -0.193 0.000 1.207 166 V CA -0.382 61.853 62.300 -0.109 0.000 1.059 166 V CB 1.499 33.305 31.823 -0.029 0.000 1.079 166 V HN 0.416 nan 8.190 nan 0.000 0.446 167 G N 0.166 108.671 108.800 -0.490 0.000 2.163 167 G HA2 -0.139 3.822 3.960 0.001 0.000 0.213 167 G HA3 -0.139 3.822 3.960 0.001 0.000 0.213 167 G C -0.415 174.333 174.900 -0.253 0.000 0.991 167 G CA 0.387 45.148 45.100 -0.565 0.000 0.653 167 G HN 2.308 nan 8.290 nan 0.000 0.518 168 Y N 0.981 121.216 120.300 -0.109 0.000 2.487 168 Y HA 0.843 5.393 4.550 0.001 0.000 0.337 168 Y C 0.362 176.281 175.900 0.030 0.000 1.076 168 Y CA -1.223 56.863 58.100 -0.024 0.000 1.115 168 Y CB 1.162 39.635 38.460 0.021 0.000 1.235 168 Y HN 0.526 nan 8.280 nan 0.000 0.468 169 S N 0.639 116.475 115.700 0.226 0.000 2.713 169 S HA 0.480 4.950 4.470 0.001 0.000 0.283 169 S C -2.259 172.474 174.600 0.222 0.000 1.161 169 S CA -1.458 56.826 58.200 0.140 0.000 0.999 169 S CB 1.719 64.985 63.200 0.109 0.000 1.039 169 S HN 0.560 nan 8.310 nan 0.000 0.548 170 P HA -0.012 nan 4.420 nan 0.000 0.217 170 P C 0.892 178.293 177.300 0.168 0.000 1.150 170 P CA 1.111 64.305 63.100 0.156 0.000 0.832 170 P CB 0.003 31.733 31.700 0.049 0.000 0.787 171 E N -0.028 120.234 120.200 0.104 0.000 2.047 171 E HA -0.171 4.180 4.350 0.001 0.000 0.191 171 E C 1.954 178.590 176.600 0.060 0.000 0.987 171 E CA 1.167 57.602 56.400 0.058 0.000 0.799 171 E CB -0.718 29.007 29.700 0.041 0.000 0.752 171 E HN 0.386 nan 8.360 nan 0.000 0.449 172 E N -0.178 120.085 120.200 0.105 0.000 2.077 172 E HA -0.187 4.163 4.350 0.001 0.000 0.193 172 E C 1.771 178.418 176.600 0.079 0.000 0.989 172 E CA 0.957 57.410 56.400 0.089 0.000 0.800 172 E CB -0.216 29.562 29.700 0.129 0.000 0.746 172 E HN 0.222 nan 8.360 nan 0.000 0.452 173 F N 2.089 122.041 119.950 0.004 0.000 2.234 173 F HA -0.143 4.385 4.527 0.001 0.000 0.299 173 F C 2.172 177.912 175.800 -0.101 0.000 1.087 173 F CA 1.587 59.543 58.000 -0.073 0.000 1.340 173 F CB -0.063 38.968 39.000 0.051 0.000 1.031 173 F HN -0.062 nan 8.300 nan 0.000 0.500 174 E N 0.352 120.441 120.200 -0.185 0.000 2.070 174 E HA -0.284 4.067 4.350 0.001 0.000 0.197 174 E C 2.343 178.779 176.600 -0.274 0.000 1.004 174 E CA 1.480 57.708 56.400 -0.286 0.000 0.805 174 E CB -0.226 29.393 29.700 -0.134 0.000 0.744 174 E HN 0.178 nan 8.360 nan 0.000 0.451 175 K N 0.624 120.921 120.400 -0.171 0.000 2.002 175 K HA -0.167 4.153 4.320 0.001 0.000 0.209 175 K C 2.355 178.879 176.600 -0.126 0.000 1.048 175 K CA 1.094 57.318 56.287 -0.105 0.000 0.930 175 K CB -0.651 31.807 32.500 -0.069 0.000 0.714 175 K HN 0.231 nan 8.250 nan 0.000 0.438 176 L N 1.206 122.311 121.223 -0.196 0.000 2.013 176 L HA -0.185 4.155 4.340 0.001 0.000 0.212 176 L C 2.283 178.968 176.870 -0.307 0.000 1.073 176 L CA 2.363 57.071 54.840 -0.221 0.000 0.753 176 L CB -0.852 41.074 42.059 -0.222 0.000 0.890 176 L HN 0.220 nan 8.230 nan 0.000 0.432 177 A N -1.428 121.073 122.820 -0.532 0.000 1.877 177 A HA -0.302 4.019 4.320 0.001 0.000 0.216 177 A C 2.312 179.712 177.584 -0.307 0.000 1.186 177 A CA 1.882 53.578 52.037 -0.568 0.000 0.620 177 A CB -1.325 17.086 19.000 -0.982 0.000 0.822 177 A HN 0.643 nan 8.150 nan 0.000 0.443 178 Y N 1.292 121.389 120.300 -0.338 0.000 2.128 178 Y HA -0.259 4.292 4.550 0.001 0.000 0.284 178 Y C 1.911 177.700 175.900 -0.184 0.000 1.154 178 Y CA 2.167 60.130 58.100 -0.228 0.000 1.149 178 Y CB -0.297 38.049 38.460 -0.190 0.000 0.976 178 Y HN 0.370 nan 8.280 nan 0.000 0.505 179 D N -0.004 120.277 120.400 -0.198 0.000 2.117 179 D HA -0.170 4.470 4.640 0.001 0.000 0.197 179 D C 2.354 178.501 176.300 -0.254 0.000 0.987 179 D CA 1.640 55.498 54.000 -0.237 0.000 0.829 179 D CB -0.433 40.299 40.800 -0.113 0.000 0.961 179 D HN 0.404 nan 8.370 nan 0.000 0.460 180 L N 0.183 121.267 121.223 -0.233 0.000 2.027 180 L HA -0.094 4.247 4.340 0.001 0.000 0.206 180 L C 2.569 179.292 176.870 -0.245 0.000 1.074 180 L CA 0.656 55.366 54.840 -0.217 0.000 0.745 180 L CB -0.376 41.547 42.059 -0.227 0.000 0.898 180 L HN 0.015 nan 8.230 nan 0.000 0.433 181 L N -0.980 120.077 121.223 -0.277 0.000 2.131 181 L HA -0.162 4.179 4.340 0.001 0.000 0.210 181 L C 2.562 179.282 176.870 -0.250 0.000 1.092 181 L CA 0.853 55.541 54.840 -0.255 0.000 0.759 181 L CB -0.479 41.445 42.059 -0.225 0.000 0.903 181 L HN 0.187 nan 8.230 nan 0.000 0.435 182 S N -0.422 115.070 115.700 -0.347 0.000 2.481 182 S HA -0.044 4.426 4.470 0.001 0.000 0.231 182 S C 1.340 175.806 174.600 -0.223 0.000 0.996 182 S CA 0.731 58.718 58.200 -0.355 0.000 0.942 182 S CB -0.143 62.694 63.200 -0.604 0.000 0.768 182 S HN 0.439 nan 8.310 nan 0.000 0.520 183 N N -0.170 118.418 118.700 -0.188 0.000 2.234 183 N HA 0.235 4.975 4.740 0.001 0.000 0.227 183 N C 0.912 176.385 175.510 -0.061 0.000 1.151 183 N CA 0.620 53.599 53.050 -0.118 0.000 0.865 183 N CB 1.410 39.827 38.487 -0.117 0.000 1.066 183 N HN 0.486 nan 8.380 nan 0.000 0.515 184 G N 0.207 108.970 108.800 -0.061 0.000 2.480 184 G HA2 -0.170 3.791 3.960 0.001 0.000 0.193 184 G HA3 -0.170 3.791 3.960 0.001 0.000 0.193 184 G C 0.223 175.128 174.900 0.009 0.000 1.004 184 G CA -0.073 45.033 45.100 0.010 0.000 0.696 184 G HN 0.443 nan 8.290 nan 0.000 0.478 185 A N 0.835 123.569 122.820 -0.144 0.000 2.511 185 A HA 0.500 4.820 4.320 0.001 0.000 0.242 185 A C 1.092 178.454 177.584 -0.370 0.000 1.069 185 A CA 1.036 52.776 52.037 -0.494 0.000 0.763 185 A CB 0.245 18.891 19.000 -0.589 0.000 1.001 185 A HN 0.202 nan 8.150 nan 0.000 0.498 186 D N -0.209 119.936 120.400 -0.425 0.000 2.271 186 D HA 0.119 4.759 4.640 0.001 0.000 0.206 186 D C -0.061 176.135 176.300 -0.172 0.000 0.967 186 D CA 1.719 55.604 54.000 -0.193 0.000 0.867 186 D CB 0.088 40.861 40.800 -0.045 0.000 0.960 186 D HN 0.720 nan 8.370 nan 0.000 0.509 187 Y N -1.796 118.251 120.300 -0.423 0.000 2.581 187 Y HA 0.531 5.082 4.550 0.001 0.000 0.337 187 Y C -0.774 174.847 175.900 -0.465 0.000 1.108 187 Y CA -1.436 56.371 58.100 -0.490 0.000 1.033 187 Y CB 0.695 38.633 38.460 -0.870 0.000 1.318 187 Y HN -0.399 nan 8.280 nan 0.000 0.459 191 D N 1.240 121.686 120.400 0.076 0.000 2.423 191 D HA -0.023 4.618 4.640 0.001 0.000 0.238 191 D C 1.542 177.783 176.300 -0.098 0.000 1.142 191 D CA 0.082 54.092 54.000 0.016 0.000 0.884 191 D CB 1.031 41.860 40.800 0.048 0.000 1.199 191 D HN 0.381 nan 8.370 nan 0.000 0.438 192 E N 2.655 122.688 120.200 -0.277 0.000 2.267 192 E HA -0.251 4.099 4.350 0.001 0.000 0.197 192 E C 0.643 177.118 176.600 -0.210 0.000 0.998 192 E CA 1.095 57.232 56.400 -0.438 0.000 0.830 192 E CB -0.320 28.799 29.700 -0.969 0.000 0.751 192 E HN 0.533 nan 8.360 nan 0.000 0.491 193 N N 0.903 119.527 118.700 -0.126 0.000 2.280 193 N HA 0.007 4.748 4.740 0.001 0.000 0.192 193 N C 0.219 175.697 175.510 -0.053 0.000 1.109 193 N CA -0.285 52.723 53.050 -0.071 0.000 0.855 193 N CB -0.158 38.305 38.487 -0.040 0.000 0.974 193 N HN 0.111 nan 8.380 nan 0.000 0.482 194 L N 2.167 123.355 121.223 -0.057 0.000 2.261 194 L HA 0.360 4.700 4.340 0.001 0.000 0.289 194 L C 0.785 177.625 176.870 -0.051 0.000 1.059 194 L CA 0.074 54.873 54.840 -0.068 0.000 0.816 194 L CB 0.664 42.683 42.059 -0.067 0.000 1.191 194 L HN 0.266 nan 8.230 nan 0.000 0.431 195 T N -0.097 114.412 114.554 -0.075 0.000 2.312 195 T HA 0.273 4.624 4.350 0.001 0.000 0.175 195 T C 0.485 175.175 174.700 -0.017 0.000 0.727 195 T CA 0.267 62.348 62.100 -0.032 0.000 1.333 195 T CB 0.107 68.940 68.868 -0.058 0.000 2.928 195 T HN 0.326 nan 8.240 nan 0.000 0.403 196 S N 2.949 118.604 115.700 -0.076 0.000 2.399 196 S HA 0.440 4.910 4.470 0.001 0.000 0.198 196 S C -2.717 171.775 174.600 -0.179 0.000 1.294 196 S CA -1.228 56.927 58.200 -0.075 0.000 1.237 196 S CB -0.018 63.193 63.200 0.017 0.000 1.286 196 S HN 0.495 nan 8.310 nan 0.000 0.404 197 P HA 0.158 nan 4.420 nan 0.000 0.274 197 P C 1.565 178.547 177.300 -0.528 0.000 1.256 197 P CA -0.653 62.129 63.100 -0.530 0.000 0.795 197 P CB 0.260 31.309 31.700 -1.085 0.000 1.038 198 W N 1.765 122.905 121.300 -0.267 0.000 2.331 198 W HA -0.237 4.424 4.660 0.001 0.000 0.291 198 W C 1.381 177.841 176.519 -0.099 0.000 1.214 198 W CA 1.238 58.514 57.345 -0.115 0.000 1.228 198 W CB -1.996 27.463 29.460 -0.001 0.000 1.135 198 W HN 0.397 nan 8.180 nan 0.000 0.537 199 Y N 0.022 119.747 120.300 -0.958 0.000 2.546 199 Y HA 0.346 4.897 4.550 0.001 0.000 0.287 199 Y C 0.609 176.243 175.900 -0.443 0.000 1.158 199 Y CA 0.462 58.008 58.100 -0.923 0.000 1.307 199 Y CB -0.915 36.624 38.460 -1.534 0.000 1.036 199 Y HN -0.122 nan 8.280 nan 0.000 0.532 200 N N 1.317 119.645 118.700 -0.620 0.000 2.839 200 N HA 0.096 4.836 4.740 0.001 0.000 0.230 200 N C -1.443 173.892 175.510 -0.292 0.000 1.388 200 N CA -0.252 52.573 53.050 -0.375 0.000 0.747 200 N CB 0.653 38.894 38.487 -0.410 0.000 1.411 200 N HN 0.060 nan 8.380 nan 0.000 0.556 201 R N 1.457 121.868 120.500 -0.148 0.000 2.537 201 R HA 0.070 4.410 4.340 0.001 0.000 0.280 201 R C 1.348 177.663 176.300 0.026 0.000 1.058 201 R CA -0.290 55.784 56.100 -0.044 0.000 1.057 201 R CB 0.090 30.395 30.300 0.009 0.000 0.973 201 R HN 0.471 nan 8.270 nan 0.000 0.438 202 F N 3.537 123.464 119.950 -0.038 0.000 2.065 202 F HA -0.291 4.237 4.527 0.001 0.000 0.298 202 F C 2.296 178.150 175.800 0.091 0.000 1.112 202 F CA 2.230 60.256 58.000 0.044 0.000 1.212 202 F CB 0.143 39.161 39.000 0.029 0.000 0.975 202 F HN 0.633 nan 8.300 nan 0.000 0.476 203 E N 0.414 120.784 120.200 0.284 0.000 2.153 203 E HA -0.244 4.106 4.350 0.001 0.000 0.194 203 E C 1.765 178.387 176.600 0.036 0.000 0.988 203 E CA 1.756 58.266 56.400 0.183 0.000 0.811 203 E CB -0.890 28.911 29.700 0.169 0.000 0.746 203 E HN 0.639 nan 8.360 nan 0.000 0.466 204 E N 0.980 121.184 120.200 0.008 0.000 2.072 204 E HA -0.138 4.212 4.350 0.001 0.000 0.190 204 E C 2.390 178.940 176.600 -0.084 0.000 0.982 204 E CA 1.350 57.734 56.400 -0.025 0.000 0.803 204 E CB -0.177 29.517 29.700 -0.011 0.000 0.755 204 E HN 0.405 nan 8.360 nan 0.000 0.453 205 R N 0.799 121.211 120.500 -0.146 0.000 2.189 205 R HA 0.124 4.464 4.340 0.001 0.000 0.218 205 R C 2.156 178.159 176.300 -0.496 0.000 1.074 205 R CA 0.964 56.911 56.100 -0.256 0.000 0.991 205 R CB -0.195 29.911 30.300 -0.323 0.000 0.883 205 R HN 0.028 nan 8.270 nan 0.000 0.457 206 A N 2.113 124.714 122.820 -0.364 0.000 1.877 206 A HA -0.166 4.155 4.320 0.001 0.000 0.216 206 A C 1.939 179.437 177.584 -0.143 0.000 1.186 206 A CA 1.525 53.427 52.037 -0.224 0.000 0.620 206 A CB -0.380 18.627 19.000 0.011 0.000 0.822 206 A HN 0.505 nan 8.150 nan 0.000 0.443 207 E N -0.314 119.832 120.200 -0.089 0.000 2.077 207 E HA -0.156 4.194 4.350 0.001 0.000 0.193 207 E C 1.901 178.445 176.600 -0.093 0.000 0.989 207 E CA 1.198 57.564 56.400 -0.056 0.000 0.800 207 E CB -0.316 29.367 29.700 -0.029 0.000 0.746 207 E HN 0.692 nan 8.360 nan 0.000 0.452 208 I N 0.652 121.143 120.570 -0.131 0.000 2.179 208 I HA -0.281 3.890 4.170 0.001 0.000 0.242 208 I C 2.396 178.399 176.117 -0.190 0.000 1.088 208 I CA 0.855 62.072 61.300 -0.139 0.000 1.357 208 I CB -0.142 37.794 38.000 -0.107 0.000 1.051 208 I HN 0.183 nan 8.210 nan 0.000 0.409 209 M N 0.166 119.582 119.600 -0.307 0.000 2.229 209 M HA -0.107 4.373 4.480 0.001 0.000 0.264 209 M C 2.525 178.745 176.300 -0.133 0.000 1.063 209 M CA 1.595 56.697 55.300 -0.330 0.000 1.114 209 M CB -1.373 30.797 32.600 -0.718 0.000 1.387 209 M HN 0.288 nan 8.290 nan 0.000 0.420 210 A N 1.483 124.255 122.820 -0.081 0.000 1.858 210 A HA -0.231 4.089 4.320 0.001 0.000 0.216 210 A C 2.198 179.771 177.584 -0.018 0.000 1.190 210 A CA 2.304 54.338 52.037 -0.005 0.000 0.617 210 A CB -0.618 18.389 19.000 0.013 0.000 0.827 210 A HN 0.628 nan 8.150 nan 0.000 0.443 211 K N -0.896 119.477 120.400 -0.044 0.000 2.062 211 K HA -0.030 4.291 4.320 0.001 0.000 0.205 211 K C 1.660 178.234 176.600 -0.043 0.000 1.051 211 K CA 1.419 57.681 56.287 -0.042 0.000 0.941 211 K CB -0.417 32.050 32.500 -0.055 0.000 0.719 211 K HN 0.275 nan 8.250 nan 0.000 0.440 212 I N 2.105 122.635 120.570 -0.067 0.000 2.163 212 I HA -0.228 3.942 4.170 0.001 0.000 0.243 212 I C 2.475 178.589 176.117 -0.004 0.000 1.085 212 I CA 1.297 62.572 61.300 -0.042 0.000 1.347 212 I CB -0.837 37.100 38.000 -0.105 0.000 1.044 212 I HN 0.215 nan 8.210 nan 0.000 0.408 213 I N 0.558 121.117 120.570 -0.019 0.000 2.226 213 I HA -0.308 3.863 4.170 0.001 0.000 0.245 213 I C 2.211 178.339 176.117 0.018 0.000 1.100 213 I CA 1.346 62.650 61.300 0.006 0.000 1.374 213 I CB -0.371 37.649 38.000 0.034 0.000 1.057 213 I HN 0.192 nan 8.210 nan 0.000 0.413 214 D N 0.815 121.225 120.400 0.017 0.000 2.084 214 D HA -0.231 4.410 4.640 0.001 0.000 0.194 214 D C 2.077 178.390 176.300 0.022 0.000 0.990 214 D CA 1.318 55.330 54.000 0.019 0.000 0.826 214 D CB -0.233 40.575 40.800 0.013 0.000 0.971 214 D HN 0.264 nan 8.370 nan 0.000 0.453 215 K N 0.721 121.136 120.400 0.025 0.000 2.057 215 K HA -0.112 4.208 4.320 0.001 0.000 0.207 215 K C 1.982 178.631 176.600 0.081 0.000 1.049 215 K CA 0.973 57.288 56.287 0.046 0.000 0.931 215 K CB -0.002 32.520 32.500 0.037 0.000 0.714 215 K HN -0.059 nan 8.250 nan 0.000 0.440 216 V N 1.673 121.635 119.914 0.080 0.000 2.427 216 V HA -0.177 3.943 4.120 0.001 0.000 0.248 216 V C 2.008 178.104 176.094 0.003 0.000 1.051 216 V CA 1.839 64.158 62.300 0.031 0.000 1.048 216 V CB -0.388 31.414 31.823 -0.034 0.000 0.666 216 V HN 0.381 nan 8.190 nan 0.000 0.456 217 E N 0.295 120.501 120.200 0.011 0.000 2.106 217 E HA -0.237 4.113 4.350 0.001 0.000 0.192 217 E C 2.084 178.693 176.600 0.014 0.000 0.984 217 E CA 1.369 57.775 56.400 0.011 0.000 0.806 217 E CB -0.219 29.494 29.700 0.021 0.000 0.750 217 E HN 0.605 nan 8.360 nan 0.000 0.458 218 N N 1.191 119.902 118.700 0.020 0.000 2.120 218 N HA -0.179 4.561 4.740 0.001 0.000 0.188 218 N C 1.486 177.007 175.510 0.018 0.000 1.024 218 N CA 1.377 54.438 53.050 0.019 0.000 0.852 218 N CB 0.121 38.620 38.487 0.020 0.000 1.003 218 N HN 0.150 nan 8.380 nan 0.000 0.424 219 E N -1.535 118.678 120.200 0.023 0.000 2.107 219 E HA -0.069 4.282 4.350 0.001 0.000 0.191 219 E C 1.325 177.926 176.600 0.001 0.000 0.982 219 E CA 1.521 57.932 56.400 0.019 0.000 0.809 219 E CB 0.027 29.752 29.700 0.041 0.000 0.756 219 E HN 0.614 nan 8.360 nan 0.000 0.459 220 T N -3.962 110.587 114.554 -0.009 0.000 2.985 220 T HA 0.268 4.619 4.350 0.001 0.000 0.254 220 T C 1.543 176.239 174.700 -0.007 0.000 1.021 220 T CA 0.435 62.525 62.100 -0.018 0.000 0.957 220 T CB 0.839 69.683 68.868 -0.040 0.000 1.047 220 T HN 0.222 nan 8.240 nan 0.000 0.511 221 G N 1.277 110.077 108.800 0.001 0.000 2.166 221 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 221 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 221 G C -0.253 174.653 174.900 0.010 0.000 0.986 221 G CA 0.394 45.499 45.100 0.008 0.000 0.683 221 G HN 0.676 nan 8.290 nan 0.000 0.527 222 E N 0.284 120.486 120.200 0.004 0.000 2.183 222 E HA 0.411 4.762 4.350 0.001 0.000 0.271 222 E C -0.009 176.597 176.600 0.011 0.000 0.919 222 E CA -1.036 55.368 56.400 0.007 0.000 0.781 222 E CB 1.085 30.783 29.700 -0.004 0.000 1.140 222 E HN -0.006 nan 8.360 nan 0.000 0.402 223 K N 2.654 123.070 120.400 0.027 0.000 2.326 223 K HA 0.260 4.580 4.320 0.001 0.000 0.275 223 K C -0.088 176.531 176.600 0.032 0.000 1.018 223 K CA -0.038 56.272 56.287 0.040 0.000 0.962 223 K CB 0.532 33.068 32.500 0.061 0.000 0.953 223 K HN 0.303 nan 8.250 nan 0.000 0.475 224 K N 0.616 121.039 120.400 0.038 0.000 2.444 224 K HA 0.539 4.859 4.320 0.001 0.000 0.252 224 K C -0.111 176.534 176.600 0.076 0.000 0.993 224 K CA -0.688 55.615 56.287 0.027 0.000 0.847 224 K CB 2.219 34.712 32.500 -0.011 0.000 1.340 224 K HN 0.659 nan 8.250 nan 0.000 0.446 225 T N -0.740 113.862 114.554 0.080 0.000 2.731 225 T HA 0.618 4.969 4.350 0.001 0.000 0.300 225 T C -2.118 172.681 174.700 0.165 0.000 1.283 225 T CA -0.565 61.628 62.100 0.156 0.000 1.005 225 T CB 0.882 69.887 68.868 0.229 0.000 1.420 225 T HN 0.529 nan 8.240 nan 0.000 0.503 226 W N 2.854 124.155 121.300 0.002 0.000 2.968 226 W HA 0.634 5.295 4.660 0.001 0.000 0.337 226 W C -2.230 174.368 176.519 0.132 0.000 1.060 226 W CA -1.890 55.440 57.345 -0.025 0.000 1.240 226 W CB 0.798 30.280 29.460 0.037 0.000 1.370 226 W HN 0.415 nan 8.180 nan 0.000 0.459 227 F N 5.878 125.599 119.950 -0.383 0.000 2.464 227 F HA 0.502 5.029 4.527 0.001 0.000 0.353 227 F C 0.904 176.201 175.800 -0.839 0.000 1.191 227 F CA -1.351 56.320 58.000 -0.549 0.000 1.147 227 F CB -0.536 38.146 39.000 -0.529 0.000 1.294 227 F HN 0.448 nan 8.300 nan 0.000 0.583 228 A N 3.169 125.415 122.820 -0.957 0.000 2.302 228 A HA 0.301 4.622 4.320 0.001 0.000 0.295 228 A C 0.392 177.827 177.584 -0.248 0.000 1.235 228 A CA -0.622 50.690 52.037 -1.208 0.000 0.876 228 A CB -0.070 17.859 19.000 -1.784 0.000 1.133 228 A HN 0.553 nan 8.150 nan 0.000 0.533 229 N N 2.785 121.461 118.700 -0.040 0.000 2.402 229 N HA 0.113 4.853 4.740 0.001 0.000 0.259 229 N C 0.803 176.378 175.510 0.108 0.000 1.167 229 N CA -0.324 52.753 53.050 0.045 0.000 0.949 229 N CB 0.154 38.652 38.487 0.019 0.000 1.212 229 N HN 0.629 nan 8.380 nan 0.000 0.493 230 I N -0.276 120.266 120.570 -0.047 0.000 3.684 230 I HA 0.162 4.332 4.170 0.001 0.000 0.304 230 I C 0.010 176.013 176.117 -0.191 0.000 1.278 230 I CA -0.194 60.949 61.300 -0.263 0.000 1.272 230 I CB -0.482 37.359 38.000 -0.265 0.000 1.029 230 I HN 0.117 nan 8.210 nan 0.000 0.458 231 T N 3.517 118.004 114.554 -0.111 0.000 2.800 231 T HA 0.365 4.716 4.350 0.001 0.000 0.283 231 T C 0.191 174.836 174.700 -0.091 0.000 0.999 231 T CA 0.783 62.827 62.100 -0.093 0.000 1.176 231 T CB 0.099 68.919 68.868 -0.080 0.000 0.973 231 T HN 0.710 nan 8.240 nan 0.000 0.519 232 A N 3.645 126.417 122.820 -0.080 0.000 2.428 232 A HA 0.520 4.840 4.320 0.001 0.000 0.304 232 A C -1.165 176.392 177.584 -0.045 0.000 1.085 232 A CA -0.993 51.005 52.037 -0.066 0.000 0.605 232 A CB 0.521 19.468 19.000 -0.089 0.000 1.393 232 A HN 0.606 nan 8.150 nan 0.000 0.541 233 D N -0.030 120.349 120.400 -0.034 0.000 2.378 233 D HA 0.216 4.856 4.640 0.001 0.000 0.238 233 D C 1.441 177.732 176.300 -0.015 0.000 1.180 233 D CA -0.078 53.911 54.000 -0.019 0.000 0.895 233 D CB 0.928 41.720 40.800 -0.014 0.000 1.192 233 D HN 0.511 nan 8.370 nan 0.000 0.438 234 L N 2.004 123.228 121.223 0.002 0.000 1.990 234 L HA -0.232 4.109 4.340 0.001 0.000 0.213 234 L C 2.201 179.089 176.870 0.031 0.000 1.072 234 L CA 1.746 56.602 54.840 0.026 0.000 0.755 234 L CB -0.593 41.480 42.059 0.023 0.000 0.889 234 L HN 0.468 nan 8.230 nan 0.000 0.432 235 L N -1.026 120.206 121.223 0.015 0.000 2.083 235 L HA -0.206 4.135 4.340 0.001 0.000 0.209 235 L C 2.504 179.374 176.870 0.000 0.000 1.083 235 L CA 1.288 56.139 54.840 0.019 0.000 0.752 235 L CB -0.644 41.420 42.059 0.010 0.000 0.899 235 L HN 0.302 nan 8.230 nan 0.000 0.433 236 E N -0.171 120.014 120.200 -0.025 0.000 2.106 236 E HA -0.170 4.180 4.350 0.001 0.000 0.192 236 E C 2.270 178.806 176.600 -0.106 0.000 0.984 236 E CA 1.159 57.521 56.400 -0.063 0.000 0.806 236 E CB -0.149 29.509 29.700 -0.071 0.000 0.750 236 E HN 0.373 nan 8.360 nan 0.000 0.458 237 M N 0.116 119.666 119.600 -0.083 0.000 2.159 237 M HA -0.171 4.310 4.480 0.001 0.000 0.263 237 M C 1.942 178.202 176.300 -0.067 0.000 1.063 237 M CA 1.387 56.623 55.300 -0.105 0.000 1.110 237 M CB -0.268 32.299 32.600 -0.056 0.000 1.374 237 M HN 0.126 nan 8.290 nan 0.000 0.411 238 E N 0.225 120.430 120.200 0.008 0.000 2.051 238 E HA -0.239 4.111 4.350 0.001 0.000 0.192 238 E C 2.045 178.661 176.600 0.027 0.000 0.991 238 E CA 1.291 57.729 56.400 0.063 0.000 0.799 238 E CB -0.181 29.589 29.700 0.117 0.000 0.748 238 E HN 0.592 nan 8.360 nan 0.000 0.449 239 Q N 0.320 120.111 119.800 -0.015 0.000 2.096 239 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 239 Q C 2.211 178.159 176.000 -0.088 0.000 0.982 239 Q CA 1.292 57.075 55.803 -0.033 0.000 0.850 239 Q CB -0.118 28.599 28.738 -0.036 0.000 0.901 239 Q HN 0.148 nan 8.270 nan 0.000 0.422 240 R N 0.152 120.526 120.500 -0.211 0.000 2.090 240 R HA -0.044 4.297 4.340 0.001 0.000 0.228 240 R C 2.250 178.435 176.300 -0.191 0.000 1.110 240 R CA 0.805 56.653 56.100 -0.419 0.000 0.973 240 R CB -0.161 29.521 30.300 -1.031 0.000 0.869 240 R HN 0.206 nan 8.270 nan 0.000 0.440 241 L N 0.471 121.620 121.223 -0.123 0.000 2.046 241 L HA -0.193 4.147 4.340 0.001 0.000 0.208 241 L C 2.569 179.289 176.870 -0.250 0.000 1.077 241 L CA 1.447 56.254 54.840 -0.056 0.000 0.747 241 L CB -0.375 41.753 42.059 0.114 0.000 0.896 241 L HN 0.291 nan 8.230 nan 0.000 0.432 242 E N 0.082 120.150 120.200 -0.221 0.000 2.077 242 E HA -0.194 4.157 4.350 0.001 0.000 0.193 242 E C 2.210 178.687 176.600 -0.205 0.000 0.989 242 E CA 1.420 57.615 56.400 -0.341 0.000 0.800 242 E CB 0.107 29.751 29.700 -0.094 0.000 0.746 242 E HN 0.236 nan 8.360 nan 0.000 0.452 243 V N 1.448 121.335 119.914 -0.045 0.000 2.282 243 V HA -0.308 3.813 4.120 0.001 0.000 0.249 243 V C 2.493 178.633 176.094 0.077 0.000 1.057 243 V CA 1.845 64.189 62.300 0.073 0.000 1.032 243 V CB -0.542 31.429 31.823 0.247 0.000 0.645 243 V HN 0.353 nan 8.190 nan 0.000 0.447 244 L N -0.021 121.259 121.223 0.095 0.000 2.017 244 L HA -0.154 4.187 4.340 0.001 0.000 0.208 244 L C 2.780 179.639 176.870 -0.018 0.000 1.073 244 L CA 1.630 56.523 54.840 0.090 0.000 0.745 244 L CB -0.940 41.178 42.059 0.098 0.000 0.894 244 L HN 0.357 nan 8.230 nan 0.000 0.432 245 A N 0.008 122.718 122.820 -0.184 0.000 1.883 245 A HA -0.253 4.067 4.320 0.001 0.000 0.217 245 A C 1.937 179.458 177.584 -0.104 0.000 1.186 245 A CA 2.157 54.061 52.037 -0.222 0.000 0.624 245 A CB -0.611 17.988 19.000 -0.669 0.000 0.822 245 A HN 0.366 nan 8.150 nan 0.000 0.444 246 D N -0.238 120.098 120.400 -0.105 0.000 2.218 246 D HA -0.066 4.575 4.640 0.001 0.000 0.204 246 D C 1.581 177.884 176.300 0.005 0.000 0.976 246 D CA 0.865 54.843 54.000 -0.036 0.000 0.853 246 D CB -0.192 40.592 40.800 -0.026 0.000 0.939 246 D HN 0.467 nan 8.370 nan 0.000 0.481 247 L N -0.775 120.461 121.223 0.022 0.000 2.592 247 L HA 0.197 4.537 4.340 0.001 0.000 0.227 247 L C 1.358 178.259 176.870 0.050 0.000 1.127 247 L CA 0.233 55.099 54.840 0.044 0.000 0.884 247 L CB 0.017 42.117 42.059 0.069 0.000 1.065 247 L HN 0.071 nan 8.230 nan 0.000 0.457 248 G N 0.759 109.586 108.800 0.044 0.000 2.160 248 G HA2 -0.284 3.677 3.960 0.001 0.000 0.251 248 G HA3 -0.284 3.677 3.960 0.001 0.000 0.251 248 G C 0.250 175.194 174.900 0.074 0.000 1.008 248 G CA 0.023 45.156 45.100 0.055 0.000 0.724 248 G HN 0.241 nan 8.290 nan 0.000 0.514 249 L N -1.265 120.012 121.223 0.090 0.000 2.476 249 L HA 0.445 4.785 4.340 0.001 0.000 0.255 249 L C 1.710 178.634 176.870 0.089 0.000 1.218 249 L CA 0.085 55.002 54.840 0.129 0.000 0.819 249 L CB 0.583 42.762 42.059 0.200 0.000 1.119 249 L HN 0.173 nan 8.230 nan 0.000 0.485 250 K N -1.201 119.259 120.400 0.101 0.000 2.391 250 K HA 0.221 4.541 4.320 0.001 0.000 0.197 250 K C -0.371 176.121 176.600 -0.180 0.000 1.087 250 K CA 0.016 56.297 56.287 -0.011 0.000 1.012 250 K CB 0.527 33.051 32.500 0.040 0.000 0.925 250 K HN 0.423 nan 8.250 nan 0.000 0.547 251 H N -0.349 118.692 119.070 -0.047 0.000 2.637 251 H HA 0.585 5.142 4.556 0.001 0.000 0.363 251 H C -1.458 173.789 175.328 -0.134 0.000 1.131 251 H CA -0.722 55.260 56.048 -0.111 0.000 1.183 251 H CB 2.103 31.858 29.762 -0.012 0.000 1.637 251 H HN 0.143 nan 8.280 nan 0.000 0.531 252 A N 3.366 126.166 122.820 -0.034 0.000 2.343 252 A HA 0.491 4.811 4.320 0.001 0.000 0.308 252 A C -0.745 176.799 177.584 -0.066 0.000 1.092 252 A CA -0.753 51.249 52.037 -0.057 0.000 0.751 252 A CB 0.873 19.851 19.000 -0.038 0.000 1.203 252 A HN 0.722 nan 8.150 nan 0.000 0.452 253 M N 3.527 123.084 119.600 -0.072 0.000 2.264 253 M HA 0.674 5.154 4.480 0.001 0.000 0.352 253 M C -1.748 174.520 176.300 -0.053 0.000 1.173 253 M CA -0.345 54.936 55.300 -0.032 0.000 1.075 253 M CB 1.136 33.744 32.600 0.013 0.000 1.621 253 M HN 0.394 nan 8.290 nan 0.000 0.457 254 V N 3.710 123.579 119.914 -0.075 0.000 2.686 254 V HA 0.287 4.407 4.120 0.001 0.000 0.306 254 V C -1.149 174.875 176.094 -0.118 0.000 1.065 254 V CA -0.935 61.303 62.300 -0.103 0.000 0.894 254 V CB 2.074 33.822 31.823 -0.124 0.000 1.004 254 V HN 0.758 nan 8.190 nan 0.000 0.424 255 D N 3.244 123.582 120.400 -0.102 0.000 2.416 255 D HA 0.119 4.759 4.640 0.001 0.000 0.240 255 D C 1.239 177.450 176.300 -0.148 0.000 1.250 255 D CA 0.101 54.046 54.000 -0.092 0.000 0.967 255 D CB 1.466 42.220 40.800 -0.076 0.000 1.059 255 D HN 0.487 nan 8.370 nan 0.000 0.512 256 V N 0.750 120.510 119.914 -0.256 0.000 2.453 256 V HA -0.182 3.939 4.120 0.001 0.000 0.247 256 V C 1.883 177.792 176.094 -0.308 0.000 1.048 256 V CA 0.807 62.877 62.300 -0.383 0.000 1.049 256 V CB -0.598 30.750 31.823 -0.791 0.000 0.672 256 V HN 0.281 nan 8.190 nan 0.000 0.457 257 V N 0.586 120.383 119.914 -0.195 0.000 2.307 257 V HA -0.172 3.949 4.120 0.001 0.000 0.245 257 V C 2.529 178.596 176.094 -0.045 0.000 1.045 257 V CA 2.509 64.785 62.300 -0.040 0.000 1.024 257 V CB -0.542 31.348 31.823 0.112 0.000 0.651 257 V HN 0.450 nan 8.190 nan 0.000 0.449 258 I N -0.080 120.468 120.570 -0.036 0.000 2.179 258 I HA -0.231 3.939 4.170 0.001 0.000 0.242 258 I C 2.592 178.678 176.117 -0.052 0.000 1.088 258 I CA 1.819 63.104 61.300 -0.025 0.000 1.357 258 I CB -0.679 37.309 38.000 -0.020 0.000 1.051 258 I HN 0.287 nan 8.210 nan 0.000 0.409 259 T N 0.337 114.842 114.554 -0.083 0.000 2.665 259 T HA -0.036 4.314 4.350 0.001 0.000 0.268 259 T C 0.943 175.597 174.700 -0.076 0.000 1.035 259 T CA 1.382 63.437 62.100 -0.075 0.000 1.151 259 T CB -0.656 68.158 68.868 -0.090 0.000 0.862 259 T HN 0.705 nan 8.240 nan 0.000 0.438 260 G N -0.828 107.877 108.800 -0.158 0.000 2.707 260 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 260 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 260 G C 0.134 174.938 174.900 -0.159 0.000 1.315 260 G CA -0.249 44.732 45.100 -0.199 0.000 0.832 260 G HN 0.383 nan 8.290 nan 0.000 0.573 261 W N 0.520 121.883 121.300 0.105 0.000 2.467 261 W HA 0.211 4.871 4.660 0.001 0.000 0.275 261 W C 2.507 179.080 176.519 0.090 0.000 1.239 261 W CA 1.023 58.431 57.345 0.105 0.000 1.266 261 W CB -0.069 29.435 29.460 0.073 0.000 1.112 261 W HN 0.919 nan 8.180 nan 0.000 0.576 262 G N 0.275 109.225 108.800 0.251 0.000 2.422 262 G HA2 -0.061 3.899 3.960 0.001 0.000 0.218 262 G HA3 -0.061 3.899 3.960 0.001 0.000 0.218 262 G C 1.495 176.475 174.900 0.134 0.000 1.140 262 G CA 1.154 46.354 45.100 0.167 0.000 0.775 262 G HN 0.291 nan 8.290 nan 0.000 0.545 263 A N -0.856 122.041 122.820 0.128 0.000 2.419 263 A HA 0.513 4.833 4.320 0.001 0.000 0.233 263 A C 1.868 179.556 177.584 0.173 0.000 1.217 263 A CA 0.020 52.140 52.037 0.138 0.000 0.944 263 A CB 0.067 19.129 19.000 0.103 0.000 1.025 263 A HN 0.229 nan 8.150 nan 0.000 0.524 264 L N 0.460 121.775 121.223 0.153 0.000 2.046 264 L HA -0.021 4.320 4.340 0.001 0.000 0.208 264 L C 2.332 179.294 176.870 0.152 0.000 1.077 264 L CA 2.198 57.116 54.840 0.129 0.000 0.747 264 L CB -0.618 41.523 42.059 0.137 0.000 0.896 264 L HN 0.511 nan 8.230 nan 0.000 0.432 265 R N -2.103 118.515 120.500 0.198 0.000 2.096 265 R HA -0.255 4.085 4.340 0.001 0.000 0.235 265 R C 2.401 178.785 176.300 0.139 0.000 1.127 265 R CA 1.734 57.939 56.100 0.174 0.000 0.968 265 R CB -0.556 29.851 30.300 0.177 0.000 0.861 265 R HN 0.451 nan 8.270 nan 0.000 0.440 266 Y N 0.842 121.170 120.300 0.047 0.000 2.181 266 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 266 Y C 1.846 177.752 175.900 0.010 0.000 1.146 266 Y CA 1.475 59.586 58.100 0.020 0.000 1.164 266 Y CB -0.093 38.376 38.460 0.016 0.000 0.982 266 Y HN 0.017 nan 8.280 nan 0.000 0.515 267 I N 0.740 121.288 120.570 -0.037 0.000 2.226 267 I HA -0.284 3.886 4.170 0.001 0.000 0.245 267 I C 2.626 178.667 176.117 -0.128 0.000 1.100 267 I CA 1.517 62.743 61.300 -0.123 0.000 1.374 267 I CB -1.257 36.736 38.000 -0.012 0.000 1.057 267 I HN 0.301 nan 8.210 nan 0.000 0.413 268 R N 1.386 121.856 120.500 -0.051 0.000 2.073 268 R HA -0.195 4.146 4.340 0.001 0.000 0.234 268 R C 1.670 177.934 176.300 -0.060 0.000 1.134 268 R CA 1.899 57.984 56.100 -0.024 0.000 0.952 268 R CB -0.464 29.859 30.300 0.039 0.000 0.850 268 R HN 0.299 nan 8.270 nan 0.000 0.433 269 D N 0.818 121.160 120.400 -0.096 0.000 2.117 269 D HA -0.161 4.479 4.640 0.001 0.000 0.197 269 D C 1.886 178.049 176.300 -0.227 0.000 0.987 269 D CA 0.821 54.745 54.000 -0.128 0.000 0.829 269 D CB -0.291 40.446 40.800 -0.105 0.000 0.961 269 D HN 0.141 nan 8.370 nan 0.000 0.460 270 L N 0.901 121.901 121.223 -0.371 0.000 2.017 270 L HA -0.060 4.280 4.340 0.001 0.000 0.208 270 L C 2.132 178.825 176.870 -0.296 0.000 1.073 270 L CA 1.697 56.265 54.840 -0.453 0.000 0.745 270 L CB -0.897 40.831 42.059 -0.552 0.000 0.894 270 L HN -0.016 nan 8.230 nan 0.000 0.432 271 A N -0.661 122.090 122.820 -0.115 0.000 1.908 271 A HA -0.150 4.170 4.320 0.001 0.000 0.218 271 A C 2.445 180.061 177.584 0.052 0.000 1.181 271 A CA 1.931 53.986 52.037 0.031 0.000 0.627 271 A CB -1.137 17.870 19.000 0.012 0.000 0.818 271 A HN 0.559 nan 8.150 nan 0.000 0.445 272 A N 0.057 122.876 122.820 -0.001 0.000 1.877 272 A HA -0.192 4.128 4.320 0.001 0.000 0.216 272 A C 1.781 179.356 177.584 -0.014 0.000 1.186 272 A CA 1.862 53.913 52.037 0.024 0.000 0.620 272 A CB -0.643 18.347 19.000 -0.016 0.000 0.822 272 A HN 0.457 nan 8.150 nan 0.000 0.443 273 D N -1.202 119.125 120.400 -0.121 0.000 2.149 273 D HA -0.150 4.490 4.640 0.001 0.000 0.198 273 D C 1.295 177.546 176.300 -0.082 0.000 0.990 273 D CA 1.277 55.178 54.000 -0.164 0.000 0.839 273 D CB -0.353 40.256 40.800 -0.317 0.000 0.948 273 D HN 0.575 nan 8.370 nan 0.000 0.460 274 Y N 0.023 120.327 120.300 0.007 0.000 2.529 274 Y HA 0.235 4.785 4.550 0.001 0.000 0.290 274 Y C 1.813 177.748 175.900 0.057 0.000 1.177 274 Y CA 0.229 58.343 58.100 0.023 0.000 1.305 274 Y CB -0.237 38.230 38.460 0.011 0.000 1.047 274 Y HN 0.004 nan 8.280 nan 0.000 0.522 275 G N 0.813 109.744 108.800 0.217 0.000 2.221 275 G HA2 -0.287 3.673 3.960 0.001 0.000 0.265 275 G HA3 -0.287 3.673 3.960 0.001 0.000 0.265 275 G C -0.239 174.851 174.900 0.316 0.000 1.041 275 G CA 0.070 45.334 45.100 0.273 0.000 0.807 275 G HN 0.289 nan 8.290 nan 0.000 0.502 276 L N 0.165 121.516 121.223 0.213 0.000 2.295 276 L HA 0.739 5.080 4.340 0.001 0.000 0.285 276 L C 0.909 177.669 176.870 -0.183 0.000 1.035 276 L CA -0.570 54.259 54.840 -0.020 0.000 0.806 276 L CB 1.756 43.827 42.059 0.020 0.000 1.214 276 L HN 0.318 nan 8.230 nan 0.000 0.426 277 A N 4.676 127.050 122.820 -0.743 0.000 2.340 277 A HA 0.656 4.977 4.320 0.001 0.000 0.268 277 A C -0.335 177.002 177.584 -0.412 0.000 1.100 277 A CA -0.304 51.237 52.037 -0.826 0.000 0.803 277 A CB 0.177 18.329 19.000 -1.413 0.000 1.043 277 A HN 0.653 nan 8.150 nan 0.000 0.488 278 I N 1.626 122.077 120.570 -0.197 0.000 2.339 278 I HA 0.208 4.379 4.170 0.001 0.000 0.290 278 I C -0.242 175.800 176.117 -0.125 0.000 0.994 278 I CA -0.386 60.842 61.300 -0.120 0.000 1.191 278 I CB 1.369 39.320 38.000 -0.083 0.000 1.343 278 I HN 0.792 nan 8.210 nan 0.000 0.458 279 H N 4.956 123.865 119.070 -0.269 0.000 2.594 279 H HA 0.509 5.066 4.556 0.001 0.000 0.304 279 H C 0.119 175.312 175.328 -0.224 0.000 1.068 279 H CA -0.367 55.454 56.048 -0.379 0.000 1.308 279 H CB 1.198 30.506 29.762 -0.757 0.000 1.409 279 H HN 0.701 nan 8.280 nan 0.000 0.460 280 G N 4.753 113.196 108.800 -0.595 0.000 2.329 280 G HA2 0.121 4.082 3.960 0.001 0.000 0.309 280 G HA3 0.121 4.082 3.960 0.001 0.000 0.309 280 G C -0.930 173.685 174.900 -0.476 0.000 1.110 280 G CA -0.420 44.399 45.100 -0.470 0.000 0.923 280 G HN 0.745 nan 8.290 nan 0.000 0.430 281 H N 2.522 121.341 119.070 -0.418 0.000 2.473 281 H HA 0.237 4.793 4.556 0.001 0.000 0.327 281 H C 0.898 176.008 175.328 -0.363 0.000 1.105 281 H CA -0.523 55.263 56.048 -0.437 0.000 1.280 281 H CB 1.417 30.997 29.762 -0.303 0.000 1.450 281 H HN 0.663 nan 8.280 nan 0.000 0.492 282 R N 3.022 123.198 120.500 -0.541 0.000 2.466 282 R HA 0.400 4.741 4.340 0.001 0.000 0.279 282 R C 0.255 176.550 176.300 -0.009 0.000 0.976 282 R CA -0.365 55.572 56.100 -0.272 0.000 1.081 282 R CB 0.174 30.240 30.300 -0.390 0.000 1.215 282 R HN 0.360 nan 8.270 nan 0.000 0.546 283 A N 1.704 124.614 122.820 0.151 0.000 2.598 283 A HA 0.058 4.379 4.320 0.001 0.000 0.239 283 A C 0.929 178.568 177.584 0.091 0.000 1.032 283 A CA 1.168 53.319 52.037 0.189 0.000 0.760 283 A CB -0.197 18.922 19.000 0.198 0.000 0.946 283 A HN 0.854 nan 8.150 nan 0.000 0.512 284 M N 0.343 119.960 119.600 0.028 0.000 3.026 284 M HA -0.298 4.182 4.480 0.001 0.000 0.215 284 M C 1.071 177.268 176.300 -0.172 0.000 0.574 284 M CA 1.983 57.270 55.300 -0.023 0.000 0.824 284 M CB -2.040 30.598 32.600 0.063 0.000 2.936 284 M HN 1.278 nan 8.290 nan 0.000 0.296 285 H N -0.082 118.831 119.070 -0.261 0.000 2.353 285 H HA 0.153 4.709 4.556 0.001 0.000 0.298 285 H C 1.693 176.543 175.328 -0.796 0.000 1.103 285 H CA 2.246 57.902 56.048 -0.653 0.000 1.293 285 H CB -0.725 28.812 29.762 -0.373 0.000 1.372 285 H HN 0.532 nan 8.280 nan 0.000 0.501 286 A N 1.123 123.165 122.820 -1.298 0.000 2.178 286 A HA 0.102 4.422 4.320 0.001 0.000 0.218 286 A C 2.570 179.894 177.584 -0.433 0.000 1.157 286 A CA 1.038 52.560 52.037 -0.858 0.000 0.689 286 A CB -1.110 17.471 19.000 -0.698 0.000 0.787 286 A HN 0.747 nan 8.150 nan 0.000 0.465 287 A N -0.572 122.031 122.820 -0.361 0.000 2.070 287 A HA 0.100 4.421 4.320 0.001 0.000 0.220 287 A C 1.554 179.148 177.584 0.018 0.000 1.159 287 A CA 1.560 53.538 52.037 -0.098 0.000 0.656 287 A CB -0.588 18.438 19.000 0.043 0.000 0.800 287 A HN 1.170 nan 8.150 nan 0.000 0.453 288 F N -3.430 116.489 119.950 -0.051 0.000 2.880 288 F HA 0.213 4.741 4.527 0.001 0.000 0.346 288 F C 1.522 177.302 175.800 -0.032 0.000 1.054 288 F CA 0.593 58.560 58.000 -0.055 0.000 1.151 288 F CB -0.381 38.559 39.000 -0.099 0.000 1.066 288 F HN 0.027 nan 8.300 nan 0.000 0.566 289 T N -2.495 111.915 114.554 -0.240 0.000 3.037 289 T HA 0.165 4.515 4.350 0.001 0.000 0.251 289 T C 1.811 176.497 174.700 -0.024 0.000 1.079 289 T CA 0.514 62.583 62.100 -0.051 0.000 1.067 289 T CB -0.125 68.742 68.868 -0.002 0.000 0.948 289 T HN 0.352 nan 8.240 nan 0.000 0.496 290 R N 1.517 121.975 120.500 -0.070 0.000 2.073 290 R HA 0.095 4.435 4.340 0.001 0.000 0.229 290 R C 0.715 177.016 176.300 0.002 0.000 1.120 290 R CA 0.562 56.638 56.100 -0.041 0.000 0.967 290 R CB -0.205 30.052 30.300 -0.072 0.000 0.862 290 R HN 0.270 nan 8.270 nan 0.000 0.436 291 N N 1.459 120.182 118.700 0.039 0.000 2.431 291 N HA 0.010 4.750 4.740 0.001 0.000 0.265 291 N C -1.923 173.624 175.510 0.061 0.000 1.184 291 N CA -1.713 51.390 53.050 0.088 0.000 0.943 291 N CB 1.558 40.142 38.487 0.162 0.000 1.080 291 N HN 0.092 nan 8.380 nan 0.000 0.477 292 P HA -0.052 nan 4.420 nan 0.000 0.237 292 P C 0.050 177.202 177.300 -0.248 0.000 1.178 292 P CA 1.012 63.996 63.100 -0.193 0.000 0.766 292 P CB 0.076 31.576 31.700 -0.334 0.000 0.876 293 Y N -1.877 118.499 120.300 0.127 0.000 2.445 293 Y HA 0.292 4.842 4.550 0.001 0.000 0.247 293 Y C 0.580 176.643 175.900 0.272 0.000 1.129 293 Y CA -0.133 58.073 58.100 0.176 0.000 1.251 293 Y CB 0.249 38.799 38.460 0.150 0.000 1.176 293 Y HN 0.025 nan 8.280 nan 0.000 0.522 294 H N -0.893 118.322 119.070 0.242 0.000 3.137 294 H HA 0.544 5.101 4.556 0.001 0.000 0.336 294 H C 0.056 175.481 175.328 0.160 0.000 1.055 294 H CA -0.174 56.013 56.048 0.231 0.000 1.349 294 H CB 0.976 30.860 29.762 0.202 0.000 1.939 294 H HN 0.242 nan 8.280 nan 0.000 0.487 295 G N 2.775 111.373 108.800 -0.337 0.000 2.301 295 G HA2 -0.040 3.921 3.960 0.001 0.000 0.194 295 G HA3 -0.040 3.921 3.960 0.001 0.000 0.194 295 G C -1.424 173.419 174.900 -0.096 0.000 1.266 295 G CA -0.309 44.558 45.100 -0.388 0.000 1.210 295 G HN 0.648 nan 8.290 nan 0.000 0.524 296 I N 1.075 121.695 120.570 0.084 0.000 2.499 296 I HA 0.516 4.687 4.170 0.001 0.000 0.288 296 I C 0.530 176.782 176.117 0.225 0.000 1.048 296 I CA -0.681 60.739 61.300 0.200 0.000 1.062 296 I CB 2.057 40.188 38.000 0.218 0.000 1.238 296 I HN 0.587 nan 8.210 nan 0.000 0.426 297 S N 4.238 120.034 115.700 0.160 0.000 2.572 297 S HA 0.095 4.565 4.470 0.001 0.000 0.279 297 S C 1.019 175.716 174.600 0.162 0.000 1.341 297 S CA -0.395 57.886 58.200 0.134 0.000 1.043 297 S CB 0.709 63.982 63.200 0.120 0.000 0.887 297 S HN 0.640 nan 8.310 nan 0.000 0.516 298 M N 5.161 124.837 119.600 0.127 0.000 2.279 298 M HA 0.008 4.489 4.480 0.001 0.000 0.264 298 M C 1.265 177.614 176.300 0.082 0.000 1.062 298 M CA 1.612 56.964 55.300 0.086 0.000 1.099 298 M CB -0.785 31.826 32.600 0.019 0.000 1.394 298 M HN 0.845 nan 8.290 nan 0.000 0.426 299 F N -0.606 119.325 119.950 -0.032 0.000 2.126 299 F HA -0.223 4.305 4.527 0.001 0.000 0.299 299 F C 1.824 177.570 175.800 -0.090 0.000 1.096 299 F CA 1.843 59.793 58.000 -0.083 0.000 1.255 299 F CB -0.359 38.605 39.000 -0.060 0.000 0.997 299 F HN -0.019 nan 8.300 nan 0.000 0.479 300 V N 0.538 120.535 119.914 0.138 0.000 2.307 300 V HA -0.300 3.820 4.120 0.001 0.000 0.245 300 V C 2.445 178.474 176.094 -0.109 0.000 1.045 300 V CA 1.813 64.107 62.300 -0.011 0.000 1.024 300 V CB -0.679 31.157 31.823 0.021 0.000 0.651 300 V HN 0.353 nan 8.190 nan 0.000 0.449 301 L N 0.094 121.308 121.223 -0.016 0.000 2.012 301 L HA -0.191 4.149 4.340 0.001 0.000 0.210 301 L C 2.790 179.589 176.870 -0.118 0.000 1.073 301 L CA 1.747 56.550 54.840 -0.061 0.000 0.748 301 L CB -0.936 41.211 42.059 0.147 0.000 0.891 301 L HN 0.388 nan 8.230 nan 0.000 0.431 302 A N 0.250 123.018 122.820 -0.088 0.000 1.883 302 A HA -0.276 4.044 4.320 0.001 0.000 0.217 302 A C 2.417 179.876 177.584 -0.208 0.000 1.186 302 A CA 2.140 54.103 52.037 -0.123 0.000 0.624 302 A CB -0.500 18.360 19.000 -0.234 0.000 0.822 302 A HN 0.357 nan 8.150 nan 0.000 0.444 303 K N -0.314 119.887 120.400 -0.331 0.000 2.026 303 K HA -0.092 4.228 4.320 0.001 0.000 0.208 303 K C 1.915 178.363 176.600 -0.253 0.000 1.048 303 K CA 1.545 57.655 56.287 -0.296 0.000 0.929 303 K CB -0.319 31.958 32.500 -0.372 0.000 0.713 303 K HN 0.487 nan 8.250 nan 0.000 0.439 304 L N -0.124 120.921 121.223 -0.297 0.000 2.056 304 L HA -0.168 4.172 4.340 0.001 0.000 0.207 304 L C 2.422 179.224 176.870 -0.114 0.000 1.078 304 L CA 1.020 55.684 54.840 -0.293 0.000 0.749 304 L CB -0.590 41.287 42.059 -0.303 0.000 0.901 304 L HN 0.189 nan 8.230 nan 0.000 0.433 305 Y N 0.075 120.400 120.300 0.041 0.000 2.224 305 Y HA -0.223 4.328 4.550 0.001 0.000 0.289 305 Y C 2.818 178.686 175.900 -0.054 0.000 1.146 305 Y CA 1.102 59.210 58.100 0.012 0.000 1.182 305 Y CB -0.674 37.761 38.460 -0.042 0.000 0.983 305 Y HN 0.107 nan 8.280 nan 0.000 0.524 306 R N 0.371 120.891 120.500 0.035 0.000 2.073 306 R HA -0.164 4.177 4.340 0.001 0.000 0.234 306 R C 2.061 178.335 176.300 -0.042 0.000 1.134 306 R CA 1.526 57.598 56.100 -0.047 0.000 0.952 306 R CB -0.532 29.675 30.300 -0.154 0.000 0.850 306 R HN 0.346 nan 8.270 nan 0.000 0.433 307 L N 0.453 121.598 121.223 -0.129 0.000 2.046 307 L HA -0.186 4.154 4.340 0.001 0.000 0.208 307 L C 2.489 179.324 176.870 -0.058 0.000 1.077 307 L CA 1.262 55.943 54.840 -0.265 0.000 0.747 307 L CB -0.351 41.153 42.059 -0.924 0.000 0.896 307 L HN 0.268 nan 8.230 nan 0.000 0.432 308 I N -0.483 120.113 120.570 0.042 0.000 2.226 308 I HA -0.195 3.975 4.170 0.001 0.000 0.245 308 I C 1.445 177.673 176.117 0.185 0.000 1.100 308 I CA 1.465 62.927 61.300 0.269 0.000 1.374 308 I CB -0.393 37.793 38.000 0.310 0.000 1.057 308 I HN 0.501 nan 8.210 nan 0.000 0.413 309 G N 0.547 109.417 108.800 0.117 0.000 2.165 309 G HA2 -0.079 3.882 3.960 0.001 0.000 0.144 309 G HA3 -0.079 3.882 3.960 0.001 0.000 0.144 309 G C -0.014 174.915 174.900 0.048 0.000 1.049 309 G CA -0.777 44.370 45.100 0.078 0.000 0.741 309 G HN 0.038 nan 8.290 nan 0.000 0.493 310 I N 1.876 122.465 120.570 0.032 0.000 2.587 310 I HA 0.147 4.318 4.170 0.001 0.000 0.284 310 I C 1.001 177.100 176.117 -0.031 0.000 1.134 310 I CA -0.112 61.168 61.300 -0.033 0.000 1.410 310 I CB 0.525 38.469 38.000 -0.093 0.000 1.392 310 I HN 0.133 nan 8.210 nan 0.000 0.545 311 D N 4.844 125.228 120.400 -0.027 0.000 2.162 311 D HA -0.059 4.581 4.640 0.001 0.000 0.203 311 D C 0.344 176.658 176.300 0.022 0.000 0.967 311 D CA 1.193 55.203 54.000 0.016 0.000 0.840 311 D CB 0.541 41.364 40.800 0.038 0.000 0.972 311 D HN 0.611 nan 8.370 nan 0.000 0.482 312 Q N 0.060 119.829 119.800 -0.050 0.000 2.347 312 Q HA 0.607 4.948 4.340 0.001 0.000 0.271 312 Q C -1.393 174.465 176.000 -0.237 0.000 1.064 312 Q CA -0.604 55.163 55.803 -0.060 0.000 0.800 312 Q CB 3.147 31.868 28.738 -0.029 0.000 1.304 312 Q HN -0.058 nan 8.270 nan 0.000 0.438 313 L N 1.259 122.370 121.223 -0.186 0.000 2.493 313 L HA 0.371 4.711 4.340 0.001 0.000 0.265 313 L C -1.244 175.533 176.870 -0.154 0.000 0.954 313 L CA -0.247 54.467 54.840 -0.210 0.000 0.844 313 L CB 1.785 43.753 42.059 -0.151 0.000 1.302 313 L HN 0.691 nan 8.230 nan 0.000 0.405 314 H N 4.009 122.894 119.070 -0.308 0.000 2.848 314 H HA 0.259 4.816 4.556 0.001 0.000 0.341 314 H C 0.538 175.731 175.328 -0.225 0.000 1.060 314 H CA 0.693 56.596 56.048 -0.241 0.000 1.444 314 H CB 1.587 31.154 29.762 -0.325 0.000 1.446 314 H HN 0.624 nan 8.280 nan 0.000 0.583 315 V N 0.022 119.888 119.914 -0.079 0.000 3.451 315 V HA 0.458 4.579 4.120 0.001 0.000 0.288 315 V C 0.820 176.876 176.094 -0.063 0.000 1.502 315 V CA 0.391 62.638 62.300 -0.088 0.000 1.026 315 V CB 0.494 32.275 31.823 -0.070 0.000 0.840 315 V HN 1.058 nan 8.190 nan 0.000 0.437 316 G N 1.254 110.029 108.800 -0.041 0.000 2.462 316 G HA2 0.111 4.071 3.960 0.001 0.000 0.685 316 G HA3 0.111 4.071 3.960 0.001 0.000 0.685 316 G C 0.071 174.964 174.900 -0.013 0.000 1.295 316 G CA 0.272 45.364 45.100 -0.013 0.000 0.941 316 G HN 1.211 nan 8.290 nan 0.000 0.554 317 T N -2.557 111.994 114.554 -0.005 0.000 3.228 317 T HA 0.641 4.991 4.350 0.001 0.000 0.278 317 T C 1.506 176.198 174.700 -0.014 0.000 1.014 317 T CA 1.526 63.617 62.100 -0.015 0.000 0.904 317 T CB 0.429 69.287 68.868 -0.017 0.000 1.110 317 T HN 2.657 nan 8.240 nan 0.000 0.541 318 A N 0.309 123.125 122.820 -0.007 0.000 2.798 318 A HA 0.086 4.406 4.320 0.001 0.000 0.282 318 A C 1.864 179.446 177.584 -0.003 0.000 1.464 318 A CA 1.323 53.358 52.037 -0.004 0.000 0.844 318 A CB -2.084 16.912 19.000 -0.006 0.000 1.006 318 A HN 2.175 nan 8.150 nan 0.000 0.577 319 G N -3.593 105.206 108.800 -0.002 0.000 2.218 319 G HA2 0.167 4.127 3.960 0.001 0.000 0.216 319 G HA3 0.167 4.127 3.960 0.001 0.000 0.216 319 G C 1.289 176.188 174.900 -0.002 0.000 0.994 319 G CA 1.138 46.239 45.100 0.001 0.000 0.637 319 G HN 2.173 nan 8.290 nan 0.000 0.505 320 A N 0.333 123.144 122.820 -0.014 0.000 2.072 320 A HA 0.644 4.965 4.320 0.001 0.000 0.216 320 A C 1.737 179.305 177.584 -0.027 0.000 1.156 320 A CA 2.059 54.080 52.037 -0.027 0.000 0.701 320 A CB -0.257 18.709 19.000 -0.056 0.000 0.816 320 A HN 1.696 nan 8.150 nan 0.000 0.458 321 G N -0.670 108.119 108.800 -0.018 0.000 2.642 321 G HA2 0.404 4.364 3.960 0.001 0.000 0.291 321 G HA3 0.404 4.364 3.960 0.001 0.000 0.291 321 G C 0.637 175.542 174.900 0.009 0.000 1.345 321 G CA 0.111 45.204 45.100 -0.012 0.000 1.043 321 G HN 0.325 nan 8.290 nan 0.000 0.528 322 K N -1.296 119.113 120.400 0.014 0.000 2.459 322 K HA 0.200 4.521 4.320 0.001 0.000 0.193 322 K C 0.186 176.801 176.600 0.024 0.000 1.030 322 K CA 0.287 56.588 56.287 0.022 0.000 1.026 322 K CB -0.130 32.384 32.500 0.024 0.000 0.809 322 K HN 0.227 nan 8.250 nan 0.000 0.504 323 L N 2.049 123.288 121.223 0.026 0.000 2.334 323 L HA 0.306 4.646 4.340 0.001 0.000 0.276 323 L C 0.187 177.073 176.870 0.026 0.000 1.014 323 L CA -1.115 53.742 54.840 0.029 0.000 0.815 323 L CB 1.680 43.767 42.059 0.046 0.000 1.268 323 L HN 0.115 nan 8.230 nan 0.000 0.428 324 E N 1.976 122.188 120.200 0.020 0.000 2.502 324 E HA 0.242 4.592 4.350 0.001 0.000 0.261 324 E C -0.135 176.481 176.600 0.027 0.000 0.974 324 E CA 0.520 56.931 56.400 0.017 0.000 0.936 324 E CB 0.994 30.697 29.700 0.006 0.000 0.926 324 E HN 0.802 nan 8.360 nan 0.000 0.459 325 G N 4.436 113.248 108.800 0.019 0.000 2.040 325 G HA2 -0.006 3.955 3.960 0.001 0.000 0.195 325 G HA3 -0.006 3.955 3.960 0.001 0.000 0.195 325 G C -0.614 174.292 174.900 0.010 0.000 2.245 325 G CA -0.718 44.392 45.100 0.018 0.000 0.911 325 G HN 0.467 nan 8.290 nan 0.000 0.566 326 E N 0.864 121.067 120.200 0.006 0.000 2.391 326 E HA 0.254 4.605 4.350 0.001 0.000 0.255 326 E C 1.518 178.122 176.600 0.008 0.000 1.187 326 E CA -0.663 55.741 56.400 0.006 0.000 0.941 326 E CB 1.528 31.230 29.700 0.003 0.000 1.010 326 E HN 0.490 nan 8.360 nan 0.000 0.458 327 R N 1.230 121.736 120.500 0.009 0.000 2.097 327 R HA -0.215 4.126 4.340 0.001 0.000 0.236 327 R C 1.792 178.104 176.300 0.019 0.000 1.135 327 R CA 2.500 58.607 56.100 0.011 0.000 0.934 327 R CB -0.289 30.017 30.300 0.011 0.000 0.846 327 R HN 0.680 nan 8.270 nan 0.000 0.431 328 D N 0.197 120.612 120.400 0.024 0.000 2.149 328 D HA -0.187 4.453 4.640 0.001 0.000 0.198 328 D C 1.848 178.175 176.300 0.045 0.000 0.990 328 D CA 1.267 55.291 54.000 0.039 0.000 0.839 328 D CB -0.334 40.492 40.800 0.044 0.000 0.948 328 D HN 0.296 nan 8.370 nan 0.000 0.460 329 I N 1.332 121.918 120.570 0.026 0.000 2.202 329 I HA -0.175 3.996 4.170 0.001 0.000 0.242 329 I C 2.619 178.759 176.117 0.039 0.000 1.091 329 I CA 1.240 62.557 61.300 0.028 0.000 1.368 329 I CB -1.200 36.801 38.000 0.001 0.000 1.058 329 I HN 0.019 nan 8.210 nan 0.000 0.410 330 T N 0.915 115.483 114.554 0.024 0.000 2.746 330 T HA -0.109 4.241 4.350 0.001 0.000 0.267 330 T C 2.076 176.789 174.700 0.022 0.000 1.039 330 T CA 1.448 63.556 62.100 0.014 0.000 1.142 330 T CB -0.418 68.452 68.868 0.004 0.000 0.866 330 T HN 0.231 nan 8.240 nan 0.000 0.444 331 I N 1.010 121.600 120.570 0.034 0.000 2.208 331 I HA -0.217 3.953 4.170 0.001 0.000 0.245 331 I C 2.842 179.003 176.117 0.074 0.000 1.097 331 I CA 1.139 62.467 61.300 0.046 0.000 1.363 331 I CB -0.332 37.698 38.000 0.049 0.000 1.051 331 I HN 0.175 nan 8.210 nan 0.000 0.413 332 Q N 0.384 120.242 119.800 0.098 0.000 2.119 332 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 332 Q C 1.967 178.050 176.000 0.139 0.000 0.972 332 Q CA 1.200 57.098 55.803 0.158 0.000 0.847 332 Q CB -0.641 28.146 28.738 0.083 0.000 0.903 332 Q HN 0.525 nan 8.270 nan 0.000 0.433 333 N N 1.082 119.826 118.700 0.073 0.000 2.069 333 N HA -0.138 4.603 4.740 0.001 0.000 0.191 333 N C 1.649 177.101 175.510 -0.096 0.000 1.031 333 N CA 1.652 54.678 53.050 -0.039 0.000 0.852 333 N CB -0.372 38.096 38.487 -0.030 0.000 1.018 333 N HN 0.280 nan 8.380 nan 0.000 0.423 334 A N 1.308 124.104 122.820 -0.039 0.000 1.930 334 A HA -0.066 4.254 4.320 0.001 0.000 0.217 334 A C 2.241 179.795 177.584 -0.050 0.000 1.175 334 A CA 0.998 53.010 52.037 -0.042 0.000 0.627 334 A CB -0.328 18.668 19.000 -0.007 0.000 0.815 334 A HN 0.222 nan 8.150 nan 0.000 0.443 335 R N -1.131 119.374 120.500 0.009 0.000 2.073 335 R HA -0.102 4.238 4.340 0.001 0.000 0.234 335 R C 1.916 178.203 176.300 -0.021 0.000 1.134 335 R CA 1.548 57.693 56.100 0.074 0.000 0.952 335 R CB -0.513 29.951 30.300 0.272 0.000 0.850 335 R HN 0.487 nan 8.270 nan 0.000 0.433 336 I N 0.945 121.386 120.570 -0.215 0.000 2.614 336 I HA -0.150 4.020 4.170 0.001 0.000 0.258 336 I C 1.756 177.578 176.117 -0.492 0.000 1.189 336 I CA 1.123 62.134 61.300 -0.481 0.000 1.462 336 I CB 0.045 37.375 38.000 -1.117 0.000 1.092 336 I HN 0.128 nan 8.210 nan 0.000 0.442 337 L N -0.746 120.260 121.223 -0.362 0.000 2.240 337 L HA -0.056 4.285 4.340 0.001 0.000 0.211 337 L C 2.352 179.020 176.870 -0.337 0.000 1.106 337 L CA 0.899 55.541 54.840 -0.330 0.000 0.793 337 L CB -0.290 41.648 42.059 -0.202 0.000 0.927 337 L HN 0.142 nan 8.230 nan 0.000 0.446 338 R N -0.874 119.466 120.500 -0.267 0.000 2.221 338 R HA 0.132 4.472 4.340 0.001 0.000 0.195 338 R C 0.191 176.369 176.300 -0.203 0.000 0.956 338 R CA -0.084 55.887 56.100 -0.215 0.000 1.064 338 R CB 0.453 30.673 30.300 -0.133 0.000 1.049 338 R HN 0.280 nan 8.270 nan 0.000 0.534 339 E N 1.007 121.108 120.200 -0.164 0.000 2.338 339 E HA 0.010 4.360 4.350 0.001 0.000 0.272 339 E C 0.586 177.162 176.600 -0.040 0.000 1.029 339 E CA -0.043 56.333 56.400 -0.040 0.000 0.872 339 E CB 1.456 31.226 29.700 0.116 0.000 1.015 339 E HN 0.115 nan 8.360 nan 0.000 0.417 340 S N 2.150 117.879 115.700 0.048 0.000 2.414 340 S HA -0.148 4.322 4.470 0.001 0.000 0.227 340 S C 0.674 175.428 174.600 0.256 0.000 1.022 340 S CA 0.666 58.933 58.200 0.113 0.000 0.958 340 S CB -0.041 63.195 63.200 0.061 0.000 0.797 340 S HN 0.678 nan 8.310 nan 0.000 0.493 341 H N -0.358 118.794 119.070 0.136 0.000 3.036 341 H HA 0.370 4.927 4.556 0.001 0.000 0.295 341 H C -1.646 173.788 175.328 0.177 0.000 1.124 341 H CA -1.163 54.962 56.048 0.128 0.000 1.507 341 H CB 0.476 30.249 29.762 0.019 0.000 1.591 341 H HN 0.369 nan 8.280 nan 0.000 0.510 342 Y N 4.919 125.475 120.300 0.426 0.000 2.335 342 Y HA 0.268 4.819 4.550 0.001 0.000 0.331 342 Y C -0.869 175.189 175.900 0.263 0.000 1.094 342 Y CA -0.097 58.185 58.100 0.304 0.000 1.253 342 Y CB 0.474 39.149 38.460 0.358 0.000 1.203 342 Y HN 0.463 nan 8.280 nan 0.000 0.508 343 K N 8.747 128.816 120.400 -0.552 0.000 2.545 343 K HA 0.332 4.652 4.320 0.001 0.000 0.252 343 K C -2.772 173.465 176.600 -0.606 0.000 0.948 343 K CA -2.029 54.015 56.287 -0.405 0.000 0.827 343 K CB 1.717 34.060 32.500 -0.261 0.000 1.128 343 K HN 0.473 nan 8.250 nan 0.000 0.429 344 P HA 0.023 nan 4.420 nan 0.000 0.271 344 P C -0.680 176.557 177.300 -0.105 0.000 1.218 344 P CA -0.207 62.807 63.100 -0.142 0.000 0.780 344 P CB 0.603 32.361 31.700 0.098 0.000 0.901 345 D N 0.980 121.348 120.400 -0.054 0.000 2.378 345 D HA 0.056 4.696 4.640 0.001 0.000 0.238 345 D C 1.813 178.090 176.300 -0.038 0.000 1.180 345 D CA 0.241 54.216 54.000 -0.042 0.000 0.895 345 D CB 0.206 41.000 40.800 -0.011 0.000 1.192 345 D HN 0.526 nan 8.370 nan 0.000 0.438 346 E N 1.400 121.574 120.200 -0.042 0.000 2.209 346 E HA -0.209 4.142 4.350 0.001 0.000 0.196 346 E C 1.029 177.595 176.600 -0.058 0.000 0.993 346 E CA 1.200 57.572 56.400 -0.047 0.000 0.819 346 E CB -0.490 29.186 29.700 -0.039 0.000 0.745 346 E HN 0.338 nan 8.360 nan 0.000 0.477 347 N N 0.895 119.566 118.700 -0.048 0.000 2.295 347 N HA 0.053 4.793 4.740 0.001 0.000 0.221 347 N C -0.740 174.720 175.510 -0.083 0.000 1.129 347 N CA 0.071 53.083 53.050 -0.063 0.000 0.836 347 N CB 0.553 39.020 38.487 -0.033 0.000 1.040 347 N HN 0.361 nan 8.380 nan 0.000 0.494 348 D N 1.223 121.578 120.400 -0.076 0.000 2.359 348 D HA 0.073 4.713 4.640 0.001 0.000 0.230 348 D C 1.196 177.361 176.300 -0.226 0.000 1.118 348 D CA -0.471 53.488 54.000 -0.068 0.000 0.844 348 D CB 1.408 42.252 40.800 0.073 0.000 1.059 348 D HN -0.035 nan 8.370 nan 0.000 0.493 349 V N 1.822 121.444 119.914 -0.486 0.000 3.649 349 V HA 0.200 4.320 4.120 0.001 0.000 0.275 349 V C 0.991 176.673 176.094 -0.686 0.000 1.281 349 V CA 0.308 62.209 62.300 -0.665 0.000 1.143 349 V CB -0.960 30.327 31.823 -0.893 0.000 0.892 349 V HN 0.277 nan 8.190 nan 0.000 0.441 350 F N 0.511 120.230 119.950 -0.384 0.000 2.559 350 F HA 0.417 4.945 4.527 0.001 0.000 0.286 350 F C 1.218 176.622 175.800 -0.660 0.000 1.108 350 F CA -0.172 57.469 58.000 -0.599 0.000 1.436 350 F CB -0.180 38.265 39.000 -0.925 0.000 1.130 350 F HN 0.307 nan 8.300 nan 0.000 0.584 351 H N -0.427 118.625 119.070 -0.030 0.000 2.621 351 H HA 0.654 5.211 4.556 0.001 0.000 0.360 351 H C -0.628 174.750 175.328 0.085 0.000 1.163 351 H CA -0.879 55.117 56.048 -0.087 0.000 1.194 351 H CB 1.741 31.333 29.762 -0.284 0.000 1.649 351 H HN -0.180 nan 8.280 nan 0.000 0.532 352 L N 0.643 122.040 121.223 0.291 0.000 2.322 352 L HA 0.320 4.661 4.340 0.001 0.000 0.269 352 L C 0.444 177.547 176.870 0.389 0.000 1.012 352 L CA -0.967 54.017 54.840 0.241 0.000 0.815 352 L CB 1.598 43.738 42.059 0.136 0.000 1.295 352 L HN 0.646 nan 8.230 nan 0.000 0.438 353 E N 1.615 121.973 120.200 0.262 0.000 2.452 353 E HA 0.012 4.363 4.350 0.001 0.000 0.261 353 E C -0.904 175.928 176.600 0.387 0.000 0.987 353 E CA -0.018 56.574 56.400 0.319 0.000 0.926 353 E CB 0.726 30.547 29.700 0.200 0.000 0.934 353 E HN 0.432 nan 8.360 nan 0.000 0.452 354 Q N 3.361 123.408 119.800 0.411 0.000 2.275 354 Q HA 0.241 4.582 4.340 0.001 0.000 0.258 354 Q C -1.800 174.172 176.000 -0.046 0.000 0.960 354 Q CA -0.560 55.345 55.803 0.171 0.000 0.801 354 Q CB 1.162 29.903 28.738 0.005 0.000 1.302 354 Q HN 0.382 nan 8.270 nan 0.000 0.433 355 K N 3.203 123.432 120.400 -0.284 0.000 2.218 355 K HA 0.309 4.630 4.320 0.001 0.000 0.276 355 K C -0.319 175.977 176.600 -0.506 0.000 1.022 355 K CA -0.131 55.835 56.287 -0.535 0.000 0.946 355 K CB 0.705 32.635 32.500 -0.949 0.000 1.000 355 K HN 0.587 nan 8.250 nan 0.000 0.468 356 F N 1.156 120.962 119.950 -0.240 0.000 2.678 356 F HA 0.104 4.631 4.527 0.001 0.000 0.305 356 F C 0.118 175.961 175.800 0.071 0.000 1.090 356 F CA -0.280 57.697 58.000 -0.038 0.000 1.272 356 F CB -0.105 38.873 39.000 -0.037 0.000 1.060 356 F HN 0.627 nan 8.300 nan 0.000 0.576 357 Y N -0.844 119.516 120.300 0.100 0.000 2.831 357 Y HA -0.490 4.061 4.550 0.001 0.000 0.469 357 Y C 2.075 178.020 175.900 0.074 0.000 1.152 357 Y CA 1.190 59.325 58.100 0.057 0.000 2.680 357 Y CB -1.838 36.634 38.460 0.020 0.000 1.183 357 Y HN -0.156 nan 8.280 nan 0.000 0.623 358 S N 0.444 116.297 115.700 0.254 0.000 2.593 358 S HA 0.158 4.628 4.470 0.001 0.000 0.217 358 S C 0.289 174.956 174.600 0.112 0.000 0.966 358 S CA 0.068 58.350 58.200 0.136 0.000 0.914 358 S CB -0.249 63.008 63.200 0.095 0.000 0.776 358 S HN 0.219 nan 8.310 nan 0.000 0.523 359 I N 3.745 124.413 120.570 0.163 0.000 2.671 359 I HA 0.032 4.203 4.170 0.001 0.000 0.285 359 I C 0.737 176.875 176.117 0.035 0.000 1.148 359 I CA 0.246 61.622 61.300 0.128 0.000 1.386 359 I CB -0.536 37.603 38.000 0.231 0.000 1.406 359 I HN 0.099 nan 8.210 nan 0.000 0.540 360 K N 4.393 124.791 120.400 -0.004 0.000 2.336 360 K HA 0.308 4.628 4.320 0.001 0.000 0.262 360 K C 0.375 176.903 176.600 -0.119 0.000 0.992 360 K CA -0.398 55.858 56.287 -0.052 0.000 0.927 360 K CB 0.547 33.022 32.500 -0.041 0.000 0.956 360 K HN 0.728 nan 8.250 nan 0.000 0.495 361 A N 1.292 124.022 122.820 -0.150 0.000 2.440 361 A HA 0.426 4.746 4.320 0.001 0.000 0.251 361 A C -0.103 177.373 177.584 -0.181 0.000 1.089 361 A CA -0.252 51.660 52.037 -0.208 0.000 0.779 361 A CB 0.338 19.211 19.000 -0.211 0.000 1.022 361 A HN 0.724 nan 8.150 nan 0.000 0.492 362 A N 1.595 124.308 122.820 -0.177 0.000 2.279 362 A HA 0.667 4.987 4.320 0.001 0.000 0.303 362 A C -0.611 176.928 177.584 -0.075 0.000 1.108 362 A CA -0.420 51.555 52.037 -0.103 0.000 0.830 362 A CB 0.243 19.188 19.000 -0.091 0.000 1.106 362 A HN 0.734 nan 8.150 nan 0.000 0.493 363 F N 1.980 121.883 119.950 -0.079 0.000 2.413 363 F HA 0.396 4.923 4.527 0.001 0.000 0.359 363 F C -2.062 173.682 175.800 -0.095 0.000 1.122 363 F CA -2.463 55.497 58.000 -0.067 0.000 1.160 363 F CB 1.064 40.041 39.000 -0.038 0.000 1.146 363 F HN 0.230 nan 8.300 nan 0.000 0.514 364 P HA 0.133 nan 4.420 nan 0.000 0.271 364 P C -0.783 176.513 177.300 -0.007 0.000 1.216 364 P CA -0.015 63.111 63.100 0.043 0.000 0.771 364 P CB 0.645 32.361 31.700 0.026 0.000 0.864 365 T N 1.812 116.287 114.554 -0.133 0.000 2.792 365 T HA 0.369 4.719 4.350 0.001 0.000 0.280 365 T C -0.231 174.323 174.700 -0.244 0.000 0.990 365 T CA -0.346 61.603 62.100 -0.251 0.000 0.960 365 T CB 0.643 69.210 68.868 -0.501 0.000 0.939 365 T HN 0.131 nan 8.240 nan 0.000 0.439 366 S N 2.487 118.098 115.700 -0.148 0.000 2.433 366 S HA 0.723 5.194 4.470 0.001 0.000 0.310 366 S C -0.563 174.007 174.600 -0.051 0.000 1.097 366 S CA -0.471 57.679 58.200 -0.084 0.000 1.103 366 S CB 0.639 63.810 63.200 -0.048 0.000 0.992 366 S HN 0.709 nan 8.310 nan 0.000 0.469 367 S N 3.034 118.734 115.700 0.000 0.000 2.550 367 S HA 0.809 5.279 4.470 0.001 0.000 0.270 367 S C -0.667 173.979 174.600 0.077 0.000 1.145 367 S CA 0.294 58.535 58.200 0.069 0.000 0.852 367 S CB 1.268 64.578 63.200 0.183 0.000 1.119 367 S HN 1.836 nan 8.310 nan 0.000 0.465 368 G N 1.196 110.034 108.800 0.063 0.000 3.152 368 G HA2 0.450 4.410 3.960 0.001 0.000 0.666 368 G HA3 0.450 4.410 3.960 0.001 0.000 0.666 368 G C 0.859 175.765 174.900 0.010 0.000 1.205 368 G CA 0.336 45.466 45.100 0.051 0.000 1.178 368 G HN 2.148 nan 8.290 nan 0.000 0.510 369 G N -0.561 108.238 108.800 -0.002 0.000 2.225 369 G HA2 -0.022 3.939 3.960 0.001 0.000 0.267 369 G HA3 -0.022 3.939 3.960 0.001 0.000 0.267 369 G C 0.445 175.305 174.900 -0.067 0.000 1.024 369 G CA 0.830 45.914 45.100 -0.026 0.000 0.784 369 G HN 1.520 nan 8.290 nan 0.000 0.507 370 L N 0.738 121.904 121.223 -0.095 0.000 2.375 370 L HA 0.780 5.121 4.340 0.001 0.000 0.271 370 L C 0.619 177.356 176.870 -0.222 0.000 1.107 370 L CA -0.641 54.092 54.840 -0.178 0.000 0.806 370 L CB 1.114 43.100 42.059 -0.121 0.000 1.146 370 L HN 0.618 nan 8.230 nan 0.000 0.447 371 H N 0.334 119.241 119.070 -0.271 0.000 2.960 371 H HA 0.462 5.019 4.556 0.001 0.000 0.323 371 H C -2.592 172.629 175.328 -0.179 0.000 1.326 371 H CA -1.787 54.040 56.048 -0.369 0.000 1.124 371 H CB 0.266 29.574 29.762 -0.758 0.000 1.853 371 H HN 0.222 nan 8.280 nan 0.000 0.536 372 P HA -0.062 nan 4.420 nan 0.000 0.218 372 P C 1.303 178.629 177.300 0.043 0.000 1.146 372 P CA 2.321 65.441 63.100 0.034 0.000 0.813 372 P CB -0.092 31.686 31.700 0.130 0.000 0.778 373 G N -0.605 108.309 108.800 0.190 0.000 2.985 373 G HA2 -0.096 3.865 3.960 0.001 0.000 0.209 373 G HA3 -0.096 3.865 3.960 0.001 0.000 0.209 373 G C 0.757 175.669 174.900 0.020 0.000 1.165 373 G CA 0.113 45.288 45.100 0.124 0.000 0.776 373 G HN 0.355 nan 8.290 nan 0.000 0.541 374 N N 0.070 118.548 118.700 -0.371 0.000 2.232 374 N HA 0.052 4.793 4.740 0.001 0.000 0.240 374 N C 1.337 176.727 175.510 -0.202 0.000 1.307 374 N CA -0.226 52.661 53.050 -0.272 0.000 0.859 374 N CB -0.539 37.705 38.487 -0.406 0.000 1.260 374 N HN 0.419 nan 8.380 nan 0.000 0.501 375 I N -3.805 116.665 120.570 -0.166 0.000 3.427 375 I HA 0.123 4.293 4.170 0.001 0.000 0.288 375 I C 2.080 178.151 176.117 -0.078 0.000 1.249 375 I CA 0.183 61.410 61.300 -0.122 0.000 1.421 375 I CB 0.051 37.972 38.000 -0.130 0.000 1.086 375 I HN -0.041 nan 8.210 nan 0.000 0.448 376 Q N 2.535 122.301 119.800 -0.056 0.000 2.061 376 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 376 Q C -0.361 175.615 176.000 -0.040 0.000 0.984 376 Q CA 2.411 58.189 55.803 -0.043 0.000 0.846 376 Q CB -1.326 27.395 28.738 -0.027 0.000 0.902 376 Q HN 0.370 nan 8.270 nan 0.000 0.421 377 P HA -0.112 nan 4.420 nan 0.000 0.215 377 P C 1.720 179.002 177.300 -0.031 0.000 1.153 377 P CA 1.240 64.321 63.100 -0.032 0.000 0.853 377 P CB -0.164 31.518 31.700 -0.031 0.000 0.788 378 V N -0.020 119.870 119.914 -0.040 0.000 2.237 378 V HA -0.245 3.876 4.120 0.001 0.000 0.245 378 V C 2.398 178.477 176.094 -0.025 0.000 1.046 378 V CA 1.808 64.088 62.300 -0.034 0.000 1.007 378 V CB -1.244 30.551 31.823 -0.047 0.000 0.638 378 V HN 0.036 nan 8.190 nan 0.000 0.445 379 I N 0.461 121.012 120.570 -0.030 0.000 2.361 379 I HA -0.212 3.958 4.170 0.001 0.000 0.251 379 I C 2.914 179.022 176.117 -0.016 0.000 1.133 379 I CA 1.620 62.907 61.300 -0.022 0.000 1.413 379 I CB -0.802 37.179 38.000 -0.032 0.000 1.073 379 I HN 0.509 nan 8.210 nan 0.000 0.424 380 E N 1.340 121.528 120.200 -0.020 0.000 2.047 380 E HA -0.154 4.196 4.350 0.001 0.000 0.191 380 E C 2.333 178.928 176.600 -0.009 0.000 0.987 380 E CA 1.513 57.904 56.400 -0.016 0.000 0.799 380 E CB -0.773 28.915 29.700 -0.019 0.000 0.752 380 E HN 0.605 nan 8.360 nan 0.000 0.449 381 A N 0.047 122.863 122.820 -0.007 0.000 1.872 381 A HA 0.186 4.506 4.320 0.001 0.000 0.214 381 A C 2.400 179.987 177.584 0.005 0.000 1.187 381 A CA 1.483 53.520 52.037 -0.000 0.000 0.614 381 A CB -0.144 18.855 19.000 -0.000 0.000 0.826 381 A HN 0.426 nan 8.150 nan 0.000 0.442 382 L N -1.554 119.671 121.223 0.004 0.000 2.513 382 L HA 0.335 4.675 4.340 0.001 0.000 0.222 382 L C 1.331 178.210 176.870 0.016 0.000 1.096 382 L CA 0.298 55.144 54.840 0.011 0.000 0.857 382 L CB -0.694 41.371 42.059 0.010 0.000 1.026 382 L HN 0.657 nan 8.230 nan 0.000 0.469 383 G N 0.799 109.606 108.800 0.011 0.000 2.698 383 G HA2 -0.302 3.658 3.960 0.001 0.000 0.225 383 G HA3 -0.302 3.658 3.960 0.001 0.000 0.225 383 G C 0.528 175.445 174.900 0.027 0.000 1.345 383 G CA -0.006 45.103 45.100 0.015 0.000 0.871 383 G HN 0.199 nan 8.290 nan 0.000 0.540 384 T N -3.151 111.424 114.554 0.036 0.000 3.057 384 T HA 0.219 4.570 4.350 0.001 0.000 0.254 384 T C 0.820 175.590 174.700 0.118 0.000 1.094 384 T CA 1.383 63.516 62.100 0.054 0.000 1.088 384 T CB 0.235 69.127 68.868 0.040 0.000 0.934 384 T HN 0.403 nan 8.240 nan 0.000 0.497 385 D N 2.721 123.196 120.400 0.124 0.000 2.688 385 D HA 0.337 4.978 4.640 0.001 0.000 0.228 385 D C 0.128 176.654 176.300 0.377 0.000 1.116 385 D CA -0.104 54.030 54.000 0.224 0.000 1.023 385 D CB -0.440 40.382 40.800 0.037 0.000 1.100 385 D HN 0.732 nan 8.370 nan 0.000 0.487 386 I N -3.282 117.508 120.570 0.366 0.000 3.095 386 I HA 0.552 4.722 4.170 0.001 0.000 0.310 386 I C -0.782 175.260 176.117 -0.125 0.000 1.196 386 I CA -1.235 60.183 61.300 0.196 0.000 0.985 386 I CB 2.039 40.080 38.000 0.068 0.000 1.250 386 I HN -0.379 nan 8.210 nan 0.000 0.446 387 V N 4.140 123.884 119.914 -0.283 0.000 2.427 387 V HA 0.455 4.576 4.120 0.001 0.000 0.286 387 V C -0.008 176.038 176.094 -0.080 0.000 1.034 387 V CA -0.453 61.664 62.300 -0.305 0.000 0.893 387 V CB 1.472 33.067 31.823 -0.380 0.000 0.982 387 V HN 0.473 nan 8.190 nan 0.000 0.452 388 L N 4.582 125.825 121.223 0.033 0.000 2.307 388 L HA 0.572 4.912 4.340 0.001 0.000 0.284 388 L C -0.211 176.761 176.870 0.170 0.000 1.023 388 L CA -0.303 54.583 54.840 0.076 0.000 0.810 388 L CB 1.663 43.763 42.059 0.068 0.000 1.231 388 L HN 0.532 nan 8.230 nan 0.000 0.423 389 Q N 4.146 124.022 119.800 0.128 0.000 2.325 389 Q HA 0.473 4.814 4.340 0.001 0.000 0.270 389 Q C -1.776 174.283 176.000 0.099 0.000 1.020 389 Q CA -0.759 55.132 55.803 0.145 0.000 0.785 389 Q CB 1.991 30.851 28.738 0.204 0.000 1.259 389 Q HN 0.416 nan 8.270 nan 0.000 0.452 390 L N 3.699 124.985 121.223 0.105 0.000 2.388 390 L HA 0.493 4.833 4.340 0.001 0.000 0.267 390 L C 0.850 177.747 176.870 0.045 0.000 0.995 390 L CA -0.156 54.722 54.840 0.063 0.000 0.864 390 L CB 1.765 43.862 42.059 0.063 0.000 1.216 390 L HN 0.776 nan 8.230 nan 0.000 0.430 391 G N 1.618 110.433 108.800 0.026 0.000 2.670 391 G HA2 0.111 4.071 3.960 0.001 0.000 0.219 391 G HA3 0.111 4.071 3.960 0.001 0.000 0.219 391 G C 1.268 176.179 174.900 0.018 0.000 1.342 391 G CA 0.602 45.718 45.100 0.027 0.000 0.902 391 G HN 0.694 nan 8.290 nan 0.000 0.553 392 G N 0.653 109.458 108.800 0.008 0.000 2.469 392 G HA2 0.039 3.999 3.960 0.001 0.000 0.220 392 G HA3 0.039 3.999 3.960 0.001 0.000 0.220 392 G C 1.675 176.540 174.900 -0.058 0.000 1.136 392 G CA 1.421 46.528 45.100 0.012 0.000 0.759 392 G HN 0.722 nan 8.290 nan 0.000 0.562 393 G N -0.790 107.885 108.800 -0.209 0.000 2.679 393 G HA2 0.117 4.078 3.960 0.001 0.000 0.212 393 G HA3 0.117 4.078 3.960 0.001 0.000 0.212 393 G C 1.509 176.315 174.900 -0.156 0.000 1.137 393 G CA 1.525 46.335 45.100 -0.484 0.000 0.787 393 G HN 0.413 nan 8.290 nan 0.000 0.534 394 T N 0.284 114.861 114.554 0.039 0.000 3.087 394 T HA 0.154 4.505 4.350 0.001 0.000 0.237 394 T C 2.218 177.039 174.700 0.203 0.000 0.990 394 T CA -0.123 62.068 62.100 0.150 0.000 1.160 394 T CB -0.041 68.904 68.868 0.129 0.000 0.923 394 T HN 0.090 nan 8.240 nan 0.000 0.442 395 L N 1.084 122.392 121.223 0.143 0.000 2.465 395 L HA 0.174 4.514 4.340 0.001 0.000 0.224 395 L C 2.398 179.386 176.870 0.197 0.000 1.145 395 L CA 0.766 55.682 54.840 0.126 0.000 0.834 395 L CB -0.388 41.707 42.059 0.061 0.000 0.944 395 L HN 0.331 nan 8.230 nan 0.000 0.451 396 G N -2.437 106.565 108.800 0.337 0.000 3.042 396 G HA2 -0.090 3.871 3.960 0.001 0.000 0.212 396 G HA3 -0.090 3.871 3.960 0.001 0.000 0.212 396 G C 0.567 175.668 174.900 0.335 0.000 1.166 396 G CA -0.323 45.026 45.100 0.414 0.000 0.767 396 G HN 0.248 nan 8.290 nan 0.000 0.546 397 H N 1.979 121.226 119.070 0.295 0.000 3.034 397 H HA 0.031 4.588 4.556 0.001 0.000 0.324 397 H C -1.120 174.152 175.328 -0.092 0.000 1.015 397 H CA -0.936 55.140 56.048 0.048 0.000 1.429 397 H CB 1.876 31.709 29.762 0.119 0.000 1.429 397 H HN 0.041 nan 8.280 nan 0.000 0.585 398 P HA -0.097 nan 4.420 nan 0.000 0.225 398 P C 0.234 177.552 177.300 0.031 0.000 1.148 398 P CA 0.994 63.990 63.100 -0.173 0.000 0.779 398 P CB 0.489 32.000 31.700 -0.315 0.000 0.780 399 D N -0.729 119.846 120.400 0.291 0.000 2.395 399 D HA 0.297 4.937 4.640 0.001 0.000 0.213 399 D C 1.117 177.467 176.300 0.083 0.000 1.110 399 D CA 0.475 54.577 54.000 0.169 0.000 0.835 399 D CB 0.734 41.633 40.800 0.166 0.000 0.965 399 D HN 0.139 nan 8.370 nan 0.000 0.505 400 G N 1.474 110.339 108.800 0.107 0.000 2.619 400 G HA2 -0.171 3.789 3.960 0.001 0.000 0.686 400 G HA3 -0.171 3.789 3.960 0.001 0.000 0.686 400 G C -2.297 172.611 174.900 0.013 0.000 1.256 400 G CA -0.951 44.173 45.100 0.040 0.000 0.826 400 G HN -0.187 nan 8.290 nan 0.000 0.619 401 P HA -0.119 nan 4.420 nan 0.000 0.215 401 P C 2.409 179.675 177.300 -0.057 0.000 1.163 401 P CA 3.224 66.320 63.100 -0.007 0.000 0.894 401 P CB -0.053 31.628 31.700 -0.032 0.000 0.791 402 A N 0.004 122.775 122.820 -0.082 0.000 1.884 402 A HA -0.250 4.070 4.320 0.001 0.000 0.219 402 A C 2.383 179.883 177.584 -0.140 0.000 1.197 402 A CA 2.805 54.779 52.037 -0.105 0.000 0.637 402 A CB -1.760 17.182 19.000 -0.098 0.000 0.827 402 A HN 0.224 nan 8.150 nan 0.000 0.450 403 A N -0.759 121.939 122.820 -0.202 0.000 1.972 403 A HA 0.125 4.445 4.320 0.001 0.000 0.219 403 A C 2.415 179.655 177.584 -0.573 0.000 1.169 403 A CA 1.980 53.786 52.037 -0.385 0.000 0.635 403 A CB -1.408 17.310 19.000 -0.471 0.000 0.810 403 A HN 0.808 nan 8.150 nan 0.000 0.446 404 G N -0.292 108.280 108.800 -0.380 0.000 2.459 404 G HA2 -0.057 3.904 3.960 0.001 0.000 0.217 404 G HA3 -0.057 3.904 3.960 0.001 0.000 0.217 404 G C 1.798 176.697 174.900 -0.001 0.000 1.183 404 G CA 1.615 46.674 45.100 -0.070 0.000 0.776 404 G HN 0.832 nan 8.290 nan 0.000 0.552 405 A N 0.673 123.499 122.820 0.011 0.000 1.908 405 A HA -0.060 4.261 4.320 0.001 0.000 0.218 405 A C 2.462 180.060 177.584 0.023 0.000 1.181 405 A CA 1.754 53.853 52.037 0.105 0.000 0.627 405 A CB -0.389 18.651 19.000 0.068 0.000 0.818 405 A HN 0.385 nan 8.150 nan 0.000 0.445 406 R N -0.713 119.763 120.500 -0.041 0.000 2.092 406 R HA -0.025 4.316 4.340 0.001 0.000 0.231 406 R C 2.430 178.710 176.300 -0.035 0.000 1.119 406 R CA 1.078 57.155 56.100 -0.039 0.000 0.970 406 R CB -0.433 29.838 30.300 -0.048 0.000 0.864 406 R HN 0.511 nan 8.270 nan 0.000 0.440 407 A N 0.735 123.536 122.820 -0.032 0.000 1.969 407 A HA -0.079 4.242 4.320 0.001 0.000 0.218 407 A C 2.296 179.869 177.584 -0.017 0.000 1.169 407 A CA 1.114 53.179 52.037 0.047 0.000 0.635 407 A CB -0.259 18.864 19.000 0.204 0.000 0.810 407 A HN 0.095 nan 8.150 nan 0.000 0.445 408 V N -0.018 119.820 119.914 -0.126 0.000 2.379 408 V HA -0.154 3.966 4.120 0.001 0.000 0.245 408 V C 2.567 178.442 176.094 -0.365 0.000 1.044 408 V CA 1.638 63.733 62.300 -0.342 0.000 1.036 408 V CB -0.710 30.649 31.823 -0.773 0.000 0.664 408 V HN 0.433 nan 8.190 nan 0.000 0.453 409 R N 0.055 120.387 120.500 -0.280 0.000 2.189 409 R HA -0.106 4.235 4.340 0.001 0.000 0.223 409 R C 2.178 178.403 176.300 -0.124 0.000 1.092 409 R CA 1.060 57.059 56.100 -0.167 0.000 0.989 409 R CB -0.422 29.845 30.300 -0.055 0.000 0.876 409 R HN 0.634 nan 8.270 nan 0.000 0.457 410 Q N -0.191 119.552 119.800 -0.096 0.000 2.062 410 Q HA 0.033 4.373 4.340 0.001 0.000 0.196 410 Q C 2.188 178.093 176.000 -0.158 0.000 0.967 410 Q CA 1.320 57.081 55.803 -0.069 0.000 0.832 410 Q CB -0.136 28.605 28.738 0.006 0.000 0.899 410 Q HN 0.301 nan 8.270 nan 0.000 0.442 411 A N 1.012 123.760 122.820 -0.120 0.000 1.908 411 A HA -0.212 4.109 4.320 0.001 0.000 0.218 411 A C 2.029 179.490 177.584 -0.204 0.000 1.181 411 A CA 1.328 53.283 52.037 -0.136 0.000 0.627 411 A CB -0.716 18.230 19.000 -0.089 0.000 0.818 411 A HN 0.318 nan 8.150 nan 0.000 0.445 412 I N -0.436 120.013 120.570 -0.202 0.000 2.202 412 I HA -0.224 3.946 4.170 0.001 0.000 0.242 412 I C 2.046 178.040 176.117 -0.204 0.000 1.091 412 I CA 1.428 62.620 61.300 -0.179 0.000 1.368 412 I CB -0.528 37.379 38.000 -0.155 0.000 1.058 412 I HN 0.241 nan 8.210 nan 0.000 0.410 413 D N 1.258 121.519 120.400 -0.232 0.000 2.126 413 D HA -0.229 4.411 4.640 0.001 0.000 0.190 413 D C 2.240 178.271 176.300 -0.448 0.000 1.001 413 D CA 1.891 55.733 54.000 -0.264 0.000 0.841 413 D CB -0.309 40.368 40.800 -0.205 0.000 0.949 413 D HN 0.366 nan 8.370 nan 0.000 0.446 414 A N 0.580 122.907 122.820 -0.821 0.000 1.940 414 A HA -0.174 4.146 4.320 0.001 0.000 0.219 414 A C 2.444 179.791 177.584 -0.394 0.000 1.176 414 A CA 1.168 52.637 52.037 -0.947 0.000 0.631 414 A CB -0.715 17.651 19.000 -1.058 0.000 0.814 414 A HN 0.258 nan 8.150 nan 0.000 0.446 415 I N -0.865 119.539 120.570 -0.277 0.000 2.286 415 I HA -0.231 3.939 4.170 0.001 0.000 0.245 415 I C 2.503 178.548 176.117 -0.120 0.000 1.104 415 I CA 0.965 62.171 61.300 -0.156 0.000 1.397 415 I CB -0.359 37.568 38.000 -0.121 0.000 1.072 415 I HN 0.262 nan 8.210 nan 0.000 0.417 416 M N 0.072 119.598 119.600 -0.124 0.000 2.159 416 M HA -0.217 4.263 4.480 0.001 0.000 0.263 416 M C 1.986 178.243 176.300 -0.072 0.000 1.063 416 M CA 1.769 57.021 55.300 -0.080 0.000 1.110 416 M CB -1.037 31.522 32.600 -0.069 0.000 1.374 416 M HN 0.351 nan 8.290 nan 0.000 0.411 417 Q N -0.802 118.937 119.800 -0.102 0.000 2.403 417 Q HA 0.195 4.535 4.340 0.001 0.000 0.203 417 Q C 1.050 177.019 176.000 -0.050 0.000 0.932 417 Q CA 0.416 56.180 55.803 -0.066 0.000 0.945 417 Q CB 0.274 28.974 28.738 -0.064 0.000 1.045 417 Q HN 0.734 nan 8.270 nan 0.000 0.511 418 G N 1.601 110.361 108.800 -0.067 0.000 2.143 418 G HA2 -0.273 3.688 3.960 0.001 0.000 0.248 418 G HA3 -0.273 3.688 3.960 0.001 0.000 0.248 418 G C 0.062 174.944 174.900 -0.030 0.000 0.991 418 G CA -0.078 44.996 45.100 -0.043 0.000 0.689 418 G HN 0.337 nan 8.290 nan 0.000 0.522 419 I N 1.761 122.302 120.570 -0.049 0.000 2.312 419 I HA 0.248 4.419 4.170 0.001 0.000 0.291 419 I C -1.782 174.338 176.117 0.004 0.000 1.031 419 I CA -2.276 59.029 61.300 0.007 0.000 1.293 419 I CB 1.189 39.238 38.000 0.081 0.000 1.403 419 I HN -0.150 nan 8.210 nan 0.000 0.484 420 P HA -0.032 nan 4.420 nan 0.000 0.263 420 P C 0.856 178.216 177.300 0.099 0.000 1.175 420 P CA 0.217 63.343 63.100 0.045 0.000 0.761 420 P CB 0.609 32.336 31.700 0.045 0.000 0.794 421 L N 1.941 123.231 121.223 0.111 0.000 2.093 421 L HA -0.184 4.157 4.340 0.001 0.000 0.208 421 L C 1.339 178.329 176.870 0.201 0.000 1.085 421 L CA 1.737 56.676 54.840 0.165 0.000 0.755 421 L CB -0.643 41.520 42.059 0.172 0.000 0.904 421 L HN 0.362 nan 8.230 nan 0.000 0.435 422 D N 0.218 120.733 120.400 0.192 0.000 2.218 422 D HA -0.154 4.486 4.640 0.001 0.000 0.204 422 D C 2.322 178.700 176.300 0.130 0.000 0.976 422 D CA 1.329 55.428 54.000 0.165 0.000 0.853 422 D CB 0.064 40.964 40.800 0.166 0.000 0.939 422 D HN 0.467 nan 8.370 nan 0.000 0.481 423 E N 0.188 120.469 120.200 0.135 0.000 2.042 423 E HA -0.117 4.233 4.350 0.001 0.000 0.189 423 E C 1.820 178.516 176.600 0.160 0.000 0.974 423 E CA 0.509 56.982 56.400 0.122 0.000 0.806 423 E CB -1.376 28.389 29.700 0.109 0.000 0.769 423 E HN 0.447 nan 8.360 nan 0.000 0.451 424 Y N 1.137 121.482 120.300 0.074 0.000 2.256 424 Y HA -0.058 4.493 4.550 0.001 0.000 0.288 424 Y C 2.720 178.723 175.900 0.171 0.000 1.155 424 Y CA 1.551 59.716 58.100 0.108 0.000 1.203 424 Y CB -0.456 38.027 38.460 0.039 0.000 0.980 424 Y HN 0.309 nan 8.280 nan 0.000 0.530 425 A N 0.387 123.335 122.820 0.212 0.000 1.933 425 A HA -0.215 4.105 4.320 0.001 0.000 0.218 425 A C 2.339 179.962 177.584 0.064 0.000 1.175 425 A CA 2.388 54.512 52.037 0.145 0.000 0.628 425 A CB -1.270 17.805 19.000 0.124 0.000 0.814 425 A HN 0.450 nan 8.150 nan 0.000 0.444 426 K N -0.448 119.977 120.400 0.041 0.000 2.228 426 K HA -0.176 4.144 4.320 0.001 0.000 0.205 426 K C 1.626 178.190 176.600 -0.060 0.000 1.045 426 K CA 2.392 58.677 56.287 -0.003 0.000 0.931 426 K CB -1.626 30.876 32.500 0.002 0.000 0.727 426 K HN 0.979 nan 8.250 nan 0.000 0.458 427 T N -3.268 111.217 114.554 -0.115 0.000 3.182 427 T HA 0.387 4.737 4.350 0.001 0.000 0.277 427 T C -0.386 173.977 174.700 -0.563 0.000 1.013 427 T CA -0.386 61.539 62.100 -0.291 0.000 0.900 427 T CB -0.340 68.323 68.868 -0.342 0.000 1.098 427 T HN 0.547 nan 8.240 nan 0.000 0.543 428 H N -0.102 118.875 119.070 -0.154 0.000 3.240 428 H HA 0.575 5.132 4.556 0.001 0.000 0.326 428 H C 1.086 176.398 175.328 -0.026 0.000 1.015 428 H CA -0.339 55.646 56.048 -0.104 0.000 1.504 428 H CB 1.559 31.246 29.762 -0.125 0.000 1.754 428 H HN 0.086 nan 8.280 nan 0.000 0.505 429 K N 2.277 122.709 120.400 0.054 0.000 2.026 429 K HA -0.170 4.150 4.320 0.001 0.000 0.208 429 K C 1.687 178.351 176.600 0.107 0.000 1.048 429 K CA 2.101 58.419 56.287 0.051 0.000 0.929 429 K CB -0.405 32.107 32.500 0.019 0.000 0.713 429 K HN 0.632 nan 8.250 nan 0.000 0.439 430 E N 0.327 120.601 120.200 0.123 0.000 2.070 430 E HA -0.158 4.192 4.350 0.001 0.000 0.197 430 E C 2.006 178.778 176.600 0.287 0.000 1.004 430 E CA 1.326 57.835 56.400 0.181 0.000 0.805 430 E CB -0.382 29.344 29.700 0.043 0.000 0.744 430 E HN 0.380 nan 8.360 nan 0.000 0.451 431 L N 0.650 121.991 121.223 0.197 0.000 1.989 431 L HA -0.140 4.200 4.340 0.001 0.000 0.211 431 L C 2.113 179.060 176.870 0.129 0.000 1.071 431 L CA 2.281 57.226 54.840 0.175 0.000 0.749 431 L CB -1.101 41.068 42.059 0.184 0.000 0.890 431 L HN 0.138 nan 8.230 nan 0.000 0.431 432 A N -0.582 122.301 122.820 0.105 0.000 1.883 432 A HA -0.222 4.099 4.320 0.001 0.000 0.217 432 A C 2.345 179.924 177.584 -0.009 0.000 1.186 432 A CA 1.714 53.780 52.037 0.047 0.000 0.624 432 A CB -0.555 18.466 19.000 0.036 0.000 0.822 432 A HN 0.461 nan 8.150 nan 0.000 0.444 433 R N -0.542 119.956 120.500 -0.005 0.000 2.115 433 R HA -0.049 4.291 4.340 0.001 0.000 0.230 433 R C 2.391 178.490 176.300 -0.335 0.000 1.111 433 R CA 1.308 57.329 56.100 -0.132 0.000 0.976 433 R CB -0.963 29.308 30.300 -0.048 0.000 0.870 433 R HN 0.553 nan 8.270 nan 0.000 0.445 434 A N 1.156 123.835 122.820 -0.234 0.000 1.898 434 A HA -0.069 4.251 4.320 0.001 0.000 0.216 434 A C 2.338 179.870 177.584 -0.088 0.000 1.181 434 A CA 0.910 52.827 52.037 -0.200 0.000 0.620 434 A CB -0.464 18.663 19.000 0.211 0.000 0.819 434 A HN 0.169 nan 8.150 nan 0.000 0.442 435 L N -0.730 120.464 121.223 -0.049 0.000 2.093 435 L HA -0.184 4.157 4.340 0.001 0.000 0.208 435 L C 2.622 179.413 176.870 -0.132 0.000 1.085 435 L CA 1.693 56.483 54.840 -0.083 0.000 0.755 435 L CB -0.530 41.481 42.059 -0.079 0.000 0.904 435 L HN 0.615 nan 8.230 nan 0.000 0.435 436 E N 1.133 121.237 120.200 -0.158 0.000 2.085 436 E HA -0.310 4.041 4.350 0.001 0.000 0.194 436 E C 2.145 178.592 176.600 -0.256 0.000 0.994 436 E CA 1.765 58.061 56.400 -0.173 0.000 0.801 436 E CB 0.144 29.744 29.700 -0.167 0.000 0.743 436 E HN 0.318 nan 8.360 nan 0.000 0.453 437 K N -0.327 119.815 120.400 -0.430 0.000 2.031 437 K HA -0.125 4.195 4.320 0.001 0.000 0.205 437 K C 1.584 177.835 176.600 -0.582 0.000 1.049 437 K CA 1.763 57.649 56.287 -0.669 0.000 0.939 437 K CB -0.269 31.488 32.500 -1.238 0.000 0.717 437 K HN 0.249 nan 8.250 nan 0.000 0.438 438 W N 0.378 121.514 121.300 -0.273 0.000 2.901 438 W HA 0.393 5.053 4.660 0.001 0.000 0.281 438 W C 1.147 177.499 176.519 -0.280 0.000 1.167 438 W CA 0.464 57.577 57.345 -0.387 0.000 1.506 438 W CB -0.539 28.417 29.460 -0.840 0.000 0.985 438 W HN 0.468 nan 8.180 nan 0.000 0.590 439 G N 1.732 110.512 108.800 -0.032 0.000 2.583 439 G HA2 -0.325 3.636 3.960 0.001 0.000 0.292 439 G HA3 -0.325 3.636 3.960 0.001 0.000 0.292 439 G C 0.320 175.145 174.900 -0.125 0.000 1.203 439 G CA 0.956 46.001 45.100 -0.092 0.000 0.987 439 G HN 0.450 nan 8.290 nan 0.000 0.554 440 H N -0.223 118.971 119.070 0.207 0.000 2.567 440 H HA 0.420 4.976 4.556 0.001 0.000 0.267 440 H C 0.720 176.173 175.328 0.210 0.000 1.148 440 H CA 0.320 56.502 56.048 0.223 0.000 1.031 440 H CB 0.098 29.926 29.762 0.110 0.000 1.691 440 H HN 0.329 nan 8.280 nan 0.000 0.588 441 V N 1.722 121.829 119.914 0.323 0.000 2.924 441 V HA 0.038 4.159 4.120 0.001 0.000 0.305 441 V C 1.003 177.248 176.094 0.252 0.000 1.073 441 V CA 0.150 62.591 62.300 0.235 0.000 1.098 441 V CB 1.493 33.414 31.823 0.165 0.000 1.000 441 V HN 0.239 nan 8.190 nan 0.000 0.484 442 T N 5.213 119.852 114.554 0.142 0.000 2.753 442 T HA 0.394 4.745 4.350 0.001 0.000 0.297 442 T C -2.356 172.394 174.700 0.082 0.000 0.981 442 T CA -0.750 61.406 62.100 0.094 0.000 0.956 442 T CB 1.040 69.940 68.868 0.054 0.000 0.936 442 T HN 0.536 nan 8.240 nan 0.000 0.463 443 P HA 0.449 nan 4.420 nan 0.000 0.271 443 P C -0.741 176.585 177.300 0.043 0.000 1.216 443 P CA -0.357 62.779 63.100 0.060 0.000 0.776 443 P CB 0.769 32.497 31.700 0.046 0.000 0.881 444 V N 0.000 119.939 119.914 0.041 0.000 2.409 444 V HA 0.000 4.120 4.120 0.001 0.000 0.244 444 V CA 0.000 62.320 62.300 0.033 0.000 1.235 444 V CB 0.000 31.842 31.823 0.032 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556