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 1agn_1_C DATA FIRST_RESID 1 DATA SEQUENCE GTAGKVIKCK AAVLWEQKQP FSIEEIEVAP PKTKEVRIKI LATGICRTDD DATA SEQUENCE HVIKGTMVSK FPVIVGHEAT GIVESIGEGV TTVKPGDKVI PLFLPQCREC DATA SEQUENCE NACRNPDGNL CIRSDIXTGR GVLADGTTRF TCKGKPVHHF MNTSTFTEYT DATA SEQUENCE VVDESSVAKI DDAAPPEKVC LIGCGFSTGY GAAVKTGKVK PGSTCVVFGL DATA SEQUENCE GGVGLSVIMG CKSAGASRII GIDLNKDKFE KAMAVGATEC ISPKDSTKPI DATA SEQUENCE SEVLSEMTGN NVGYTFEVIG HLETMIDALA SCHMNYGTSV VVGVPPSAKM DATA SEQUENCE LTYDPMLLFT GRTWKGCVFG GLKSRDDVPK LVTEFLAKKF DLDQLITHVL DATA SEQUENCE PFKKISEGFE LLNSGQSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 T N -1.952 112.585 114.554 -0.027 0.000 2.990 2 T HA 0.510 4.860 4.350 -0.000 0.000 0.250 2 T C 1.428 176.102 174.700 -0.043 0.000 1.041 2 T CA 1.242 63.309 62.100 -0.055 0.000 1.010 2 T CB 0.247 69.051 68.868 -0.107 0.000 1.003 2 T HN 1.721 nan 8.240 nan 0.000 0.499 3 A N 1.316 124.124 122.820 -0.021 0.000 2.512 3 A HA 0.504 4.824 4.320 -0.000 0.000 0.278 3 A C 1.683 179.259 177.584 -0.013 0.000 1.128 3 A CA 0.422 52.452 52.037 -0.011 0.000 0.818 3 A CB -1.484 17.516 19.000 0.000 0.000 1.044 3 A HN 1.439 nan 8.150 nan 0.000 0.526 4 G N 1.530 110.320 108.800 -0.016 0.000 2.231 4 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.206 4 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.206 4 G C 0.122 175.010 174.900 -0.019 0.000 0.996 4 G CA 0.276 45.367 45.100 -0.014 0.000 0.645 4 G HN 0.760 nan 8.290 nan 0.000 0.498 5 K N 0.457 120.840 120.400 -0.028 0.000 2.208 5 K HA 0.728 5.048 4.320 -0.000 0.000 0.247 5 K C 0.483 177.057 176.600 -0.044 0.000 0.953 5 K CA -0.672 55.596 56.287 -0.032 0.000 0.837 5 K CB 2.159 34.639 32.500 -0.032 0.000 1.131 5 K HN 0.176 nan 8.250 nan 0.000 0.431 6 V N 3.535 123.430 119.914 -0.033 0.000 2.673 6 V HA 0.092 4.212 4.120 -0.000 0.000 0.303 6 V C 0.572 176.629 176.094 -0.061 0.000 1.046 6 V CA 0.101 62.382 62.300 -0.032 0.000 1.126 6 V CB -0.010 31.807 31.823 -0.010 0.000 0.934 6 V HN 0.531 nan 8.190 nan 0.000 0.487 7 I N 4.233 124.750 120.570 -0.087 0.000 2.525 7 I HA 0.482 4.652 4.170 -0.000 0.000 0.301 7 I C 0.075 176.142 176.117 -0.083 0.000 0.992 7 I CA -0.649 60.557 61.300 -0.156 0.000 1.162 7 I CB 1.696 39.475 38.000 -0.368 0.000 1.332 7 I HN 0.561 nan 8.210 nan 0.000 0.458 8 K N 5.083 125.439 120.400 -0.075 0.000 2.292 8 K HA 0.693 5.013 4.320 -0.000 0.000 0.257 8 K C -1.075 175.526 176.600 0.001 0.000 0.940 8 K CA -0.396 55.885 56.287 -0.010 0.000 0.811 8 K CB 1.612 34.115 32.500 0.005 0.000 1.120 8 K HN 0.919 nan 8.250 nan 0.000 0.428 9 C N 0.407 119.735 119.300 0.047 0.000 3.251 9 C HA 0.613 5.073 4.460 -0.000 0.000 0.376 9 C C -1.475 173.580 174.990 0.109 0.000 1.791 9 C CA -1.170 57.900 59.018 0.087 0.000 1.163 9 C CB 1.096 28.914 27.740 0.131 0.000 2.128 9 C HN 0.647 nan 8.230 nan 0.000 0.429 10 K N 0.874 121.363 120.400 0.148 0.000 2.139 10 K HA 0.882 5.202 4.320 -0.000 0.000 0.243 10 K C -0.376 176.361 176.600 0.229 0.000 0.983 10 K CA 0.223 56.644 56.287 0.222 0.000 0.890 10 K CB 1.768 34.478 32.500 0.350 0.000 1.090 10 K HN 1.465 nan 8.250 nan 0.000 0.445 11 A N 0.029 123.026 122.820 0.295 0.000 2.582 11 A HA 0.538 4.858 4.320 -0.000 0.000 0.297 11 A C -1.412 176.337 177.584 0.275 0.000 1.059 11 A CA -0.519 51.685 52.037 0.280 0.000 0.705 11 A CB 1.144 20.148 19.000 0.008 0.000 1.279 11 A HN 0.537 nan 8.150 nan 0.000 0.404 12 A N 1.899 124.919 122.820 0.334 0.000 2.915 12 A HA 0.534 4.854 4.320 -0.000 0.000 0.292 12 A C 0.126 177.885 177.584 0.291 0.000 1.632 12 A CA -0.121 52.024 52.037 0.181 0.000 1.337 12 A CB -0.920 17.991 19.000 -0.148 0.000 1.111 12 A HN 1.290 nan 8.150 nan 0.000 0.569 13 V N 2.720 122.711 119.914 0.128 0.000 2.614 13 V HA 0.129 4.248 4.120 -0.000 0.000 0.291 13 V C 0.109 176.151 176.094 -0.086 0.000 1.049 13 V CA -0.238 62.019 62.300 -0.071 0.000 1.038 13 V CB 1.243 32.845 31.823 -0.370 0.000 0.980 13 V HN 0.684 nan 8.190 nan 0.000 0.481 14 L N 5.275 126.409 121.223 -0.148 0.000 2.276 14 L HA 0.428 4.768 4.340 -0.000 0.000 0.286 14 L C -0.068 176.676 176.870 -0.211 0.000 1.024 14 L CA -0.001 54.722 54.840 -0.195 0.000 0.826 14 L CB 0.907 42.861 42.059 -0.174 0.000 1.211 14 L HN 0.731 nan 8.230 nan 0.000 0.422 15 W N 2.621 123.867 121.300 -0.089 0.000 2.476 15 W HA 0.139 4.799 4.660 -0.000 0.000 0.281 15 W C 0.535 176.903 176.519 -0.251 0.000 1.230 15 W CA 0.106 57.403 57.345 -0.079 0.000 1.287 15 W CB 0.443 29.861 29.460 -0.069 0.000 1.108 15 W HN 0.451 nan 8.180 nan 0.000 0.567 16 E N -1.264 118.747 120.200 -0.314 0.000 2.433 16 E HA 0.121 4.471 4.350 -0.000 0.000 0.278 16 E C -1.099 174.890 176.600 -1.018 0.000 0.976 16 E CA -1.002 54.959 56.400 -0.732 0.000 0.793 16 E CB 1.453 30.967 29.700 -0.310 0.000 1.311 16 E HN -0.244 nan 8.360 nan 0.000 0.460 17 Q N 1.128 120.239 119.800 -1.149 0.000 2.428 17 Q HA -0.048 4.292 4.340 -0.000 0.000 0.276 17 Q C -0.397 175.430 176.000 -0.288 0.000 1.059 17 Q CA 0.865 56.331 55.803 -0.561 0.000 0.923 17 Q CB 0.308 28.948 28.738 -0.164 0.000 1.283 17 Q HN 0.569 nan 8.270 nan 0.000 0.447 18 K N -0.244 120.059 120.400 -0.162 0.000 3.445 18 K HA -0.248 4.072 4.320 -0.000 0.000 0.316 18 K C -0.460 176.046 176.600 -0.156 0.000 1.278 18 K CA 1.157 57.373 56.287 -0.120 0.000 0.976 18 K CB -0.727 31.730 32.500 -0.072 0.000 1.238 18 K HN 0.569 nan 8.250 nan 0.000 0.430 19 Q N 0.755 120.421 119.800 -0.222 0.000 2.261 19 Q HA 0.261 4.601 4.340 -0.000 0.000 0.252 19 Q C -2.055 173.791 176.000 -0.257 0.000 0.915 19 Q CA -1.965 53.719 55.803 -0.198 0.000 0.915 19 Q CB 0.696 29.327 28.738 -0.179 0.000 1.204 19 Q HN 0.091 nan 8.270 nan 0.000 0.421 20 P HA 0.053 nan 4.420 nan 0.000 0.271 20 P C -0.455 176.712 177.300 -0.222 0.000 1.233 20 P CA -0.124 62.856 63.100 -0.200 0.000 0.789 20 P CB 0.447 32.099 31.700 -0.080 0.000 0.951 21 F N -0.145 119.714 119.950 -0.152 0.000 2.506 21 F HA 0.157 4.684 4.527 -0.000 0.000 0.351 21 F C 1.610 177.367 175.800 -0.072 0.000 1.136 21 F CA 0.858 58.777 58.000 -0.134 0.000 1.298 21 F CB 0.377 39.249 39.000 -0.214 0.000 1.145 21 F HN 0.128 nan 8.300 nan 0.000 0.593 22 S N 3.921 119.737 115.700 0.193 0.000 2.653 22 S HA 0.486 4.956 4.470 -0.000 0.000 0.272 22 S C -0.693 173.988 174.600 0.135 0.000 1.221 22 S CA -0.769 57.526 58.200 0.158 0.000 1.149 22 S CB -0.449 62.908 63.200 0.261 0.000 1.029 22 S HN 0.389 nan 8.310 nan 0.000 0.481 23 I N 4.502 125.103 120.570 0.051 0.000 2.680 23 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 23 I C 0.766 176.939 176.117 0.094 0.000 1.144 23 I CA 0.944 62.257 61.300 0.022 0.000 1.370 23 I CB -0.134 37.805 38.000 -0.101 0.000 1.420 23 I HN 0.562 nan 8.210 nan 0.000 0.540 24 E N 5.008 125.289 120.200 0.134 0.000 2.320 24 E HA 0.453 4.803 4.350 -0.000 0.000 0.264 24 E C -0.747 175.934 176.600 0.135 0.000 0.923 24 E CA -1.031 55.458 56.400 0.148 0.000 0.796 24 E CB 1.537 31.355 29.700 0.198 0.000 1.262 24 E HN 0.479 nan 8.360 nan 0.000 0.428 25 E N 1.026 121.301 120.200 0.125 0.000 2.289 25 E HA 0.309 4.659 4.350 -0.000 0.000 0.278 25 E C -0.762 175.901 176.600 0.105 0.000 1.032 25 E CA -0.097 56.367 56.400 0.107 0.000 0.854 25 E CB 0.815 30.570 29.700 0.091 0.000 1.046 25 E HN 0.163 nan 8.360 nan 0.000 0.409 26 I N 1.742 122.364 120.570 0.087 0.000 2.892 26 I HA 0.170 4.340 4.170 -0.000 0.000 0.306 26 I C -0.403 175.767 176.117 0.088 0.000 1.078 26 I CA -0.478 60.873 61.300 0.085 0.000 1.032 26 I CB 2.188 40.212 38.000 0.039 0.000 1.229 26 I HN 0.393 nan 8.210 nan 0.000 0.435 27 E N 2.660 122.926 120.200 0.110 0.000 2.114 27 E HA 0.464 4.814 4.350 -0.000 0.000 0.266 27 E C -1.454 175.236 176.600 0.149 0.000 0.896 27 E CA -0.527 55.930 56.400 0.094 0.000 0.750 27 E CB 1.769 31.513 29.700 0.074 0.000 1.121 27 E HN 0.245 nan 8.360 nan 0.000 0.413 28 V N 3.240 123.235 119.914 0.135 0.000 2.364 28 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 28 V C 0.509 176.644 176.094 0.068 0.000 1.036 28 V CA -0.564 61.852 62.300 0.193 0.000 0.880 28 V CB 0.908 32.860 31.823 0.216 0.000 0.991 28 V HN 0.732 nan 8.190 nan 0.000 0.460 29 A N 8.904 131.750 122.820 0.043 0.000 2.386 29 A HA 0.597 4.917 4.320 -0.000 0.000 0.248 29 A C -1.930 175.648 177.584 -0.010 0.000 1.082 29 A CA -1.097 50.941 52.037 0.003 0.000 0.789 29 A CB -0.098 18.894 19.000 -0.014 0.000 1.025 29 A HN 0.669 nan 8.150 nan 0.000 0.490 30 P HA 0.213 nan 4.420 nan 0.000 0.272 30 P C -2.685 174.606 177.300 -0.014 0.000 1.223 30 P CA -1.069 62.022 63.100 -0.015 0.000 0.784 30 P CB -0.080 31.610 31.700 -0.016 0.000 0.923 31 P HA 0.197 nan 4.420 nan 0.000 0.275 31 P C -0.073 177.219 177.300 -0.013 0.000 1.228 31 P CA 0.038 63.132 63.100 -0.009 0.000 0.786 31 P CB 1.300 33.001 31.700 0.003 0.000 0.927 32 K N 0.481 120.869 120.400 -0.019 0.000 2.772 32 K HA 0.293 4.613 4.320 -0.000 0.000 0.312 32 K C 0.451 177.042 176.600 -0.014 0.000 0.981 32 K CA -0.469 55.807 56.287 -0.018 0.000 1.289 32 K CB -0.409 32.076 32.500 -0.025 0.000 1.516 32 K HN 0.363 nan 8.250 nan 0.000 0.674 33 T N 2.171 116.717 114.554 -0.015 0.000 2.930 33 T HA 0.033 4.383 4.350 -0.000 0.000 0.306 33 T C 0.018 174.711 174.700 -0.011 0.000 1.045 33 T CA 0.022 62.115 62.100 -0.012 0.000 1.134 33 T CB 0.332 69.193 68.868 -0.012 0.000 0.961 33 T HN 0.375 nan 8.240 nan 0.000 0.545 34 K N 0.695 121.090 120.400 -0.008 0.000 2.975 34 K HA -0.186 4.134 4.320 -0.000 0.000 0.257 34 K C 0.134 176.730 176.600 -0.006 0.000 1.005 34 K CA 1.054 57.337 56.287 -0.007 0.000 0.738 34 K CB -1.192 31.303 32.500 -0.009 0.000 1.236 34 K HN 0.728 nan 8.250 nan 0.000 0.483 35 E N -1.009 119.188 120.200 -0.005 0.000 2.264 35 E HA 0.646 4.996 4.350 -0.000 0.000 0.260 35 E C -0.640 175.964 176.600 0.005 0.000 0.961 35 E CA -1.276 55.123 56.400 -0.002 0.000 0.834 35 E CB 2.054 31.750 29.700 -0.008 0.000 1.230 35 E HN -0.097 nan 8.360 nan 0.000 0.412 36 V N 1.288 121.209 119.914 0.012 0.000 2.668 36 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 36 V C -0.592 175.521 176.094 0.033 0.000 1.071 36 V CA -0.793 61.519 62.300 0.020 0.000 0.894 36 V CB 1.925 33.758 31.823 0.017 0.000 1.008 36 V HN 0.543 nan 8.190 nan 0.000 0.425 37 R N 4.211 124.738 120.500 0.045 0.000 2.312 37 R HA 0.773 5.113 4.340 -0.000 0.000 0.311 37 R C -1.281 175.068 176.300 0.082 0.000 1.004 37 R CA -0.337 55.810 56.100 0.078 0.000 0.902 37 R CB 0.961 31.316 30.300 0.092 0.000 1.073 37 R HN 0.721 nan 8.270 nan 0.000 0.457 38 I N 3.413 124.025 120.570 0.071 0.000 2.509 38 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 38 I C -0.418 175.623 176.117 -0.125 0.000 1.020 38 I CA -0.867 60.430 61.300 -0.004 0.000 1.088 38 I CB 2.162 40.148 38.000 -0.024 0.000 1.267 38 I HN 0.493 nan 8.210 nan 0.000 0.430 39 K N 6.998 127.245 120.400 -0.255 0.000 2.267 39 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 39 K C -0.590 175.727 176.600 -0.471 0.000 1.078 39 K CA -0.615 55.291 56.287 -0.635 0.000 0.903 39 K CB 0.583 32.749 32.500 -0.557 0.000 1.111 39 K HN 0.454 nan 8.250 nan 0.000 0.475 40 I N 7.036 127.245 120.570 -0.602 0.000 2.505 40 I HA -0.070 4.099 4.170 -0.000 0.000 0.287 40 I C 1.295 177.219 176.117 -0.322 0.000 1.104 40 I CA 0.333 61.353 61.300 -0.467 0.000 1.387 40 I CB 0.299 37.891 38.000 -0.681 0.000 1.404 40 I HN 0.791 nan 8.210 nan 0.000 0.528 41 L N 5.247 126.429 121.223 -0.068 0.000 2.130 41 L HA 0.223 4.563 4.340 -0.000 0.000 0.200 41 L C 0.995 177.981 176.870 0.194 0.000 1.075 41 L CA 0.694 55.563 54.840 0.049 0.000 0.768 41 L CB 0.040 42.102 42.059 0.004 0.000 0.933 41 L HN 0.754 nan 8.230 nan 0.000 0.451 42 A N -1.336 121.576 122.820 0.153 0.000 2.556 42 A HA 0.669 4.989 4.320 -0.000 0.000 0.294 42 A C -0.851 176.822 177.584 0.148 0.000 1.091 42 A CA -0.262 51.856 52.037 0.135 0.000 0.704 42 A CB 2.049 21.074 19.000 0.042 0.000 1.300 42 A HN -0.058 nan 8.150 nan 0.000 0.406 43 T N -0.139 114.499 114.554 0.140 0.000 3.193 43 T HA 0.584 4.934 4.350 -0.000 0.000 0.332 43 T C -0.086 174.701 174.700 0.146 0.000 1.208 43 T CA 0.324 62.523 62.100 0.164 0.000 1.080 43 T CB 0.989 70.056 68.868 0.332 0.000 1.180 43 T HN 1.717 nan 8.240 nan 0.000 0.469 44 G N 2.629 111.469 108.800 0.067 0.000 2.451 44 G HA2 0.624 4.584 3.960 -0.000 0.000 0.303 44 G HA3 0.624 4.584 3.960 -0.000 0.000 0.303 44 G C -0.021 174.922 174.900 0.071 0.000 1.166 44 G CA -0.817 44.303 45.100 0.034 0.000 0.884 44 G HN 0.860 nan 8.290 nan 0.000 0.514 45 I N 1.438 122.022 120.570 0.024 0.000 2.206 45 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 45 I C 0.776 176.802 176.117 -0.152 0.000 1.156 45 I CA -0.510 60.774 61.300 -0.026 0.000 1.356 45 I CB 0.077 37.911 38.000 -0.277 0.000 1.494 45 I HN 0.261 nan 8.210 nan 0.000 0.601 46 C N 4.472 123.690 119.300 -0.137 0.000 2.676 46 C HA 0.061 4.521 4.460 -0.000 0.000 0.416 46 C C 2.362 177.307 174.990 -0.074 0.000 1.299 46 C CA -0.177 58.782 59.018 -0.098 0.000 2.048 46 C CB 0.553 28.236 27.740 -0.095 0.000 2.713 46 C HN 0.904 nan 8.230 nan 0.000 0.624 47 R N 1.944 122.396 120.500 -0.080 0.000 2.159 47 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 47 R C 1.914 178.034 176.300 -0.301 0.000 1.131 47 R CA 2.719 58.721 56.100 -0.163 0.000 0.982 47 R CB -0.912 29.313 30.300 -0.125 0.000 0.868 47 R HN 0.927 nan 8.270 nan 0.000 0.453 48 T N 0.484 114.987 114.554 -0.085 0.000 2.746 48 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 48 T C 1.079 175.918 174.700 0.231 0.000 1.039 48 T CA 1.392 63.532 62.100 0.067 0.000 1.142 48 T CB -0.385 68.588 68.868 0.175 0.000 0.866 48 T HN 0.272 nan 8.240 nan 0.000 0.444 49 D N 1.166 121.757 120.400 0.318 0.000 2.265 49 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 49 D C 1.746 178.316 176.300 0.451 0.000 0.977 49 D CA 1.142 55.397 54.000 0.425 0.000 0.871 49 D CB -0.325 40.710 40.800 0.391 0.000 0.925 49 D HN 0.497 nan 8.370 nan 0.000 0.485 50 D N -1.095 119.524 120.400 0.364 0.000 2.327 50 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 50 D C 1.771 178.229 176.300 0.264 0.000 0.989 50 D CA 0.446 54.703 54.000 0.430 0.000 0.873 50 D CB 0.237 41.247 40.800 0.350 0.000 0.955 50 D HN 0.051 nan 8.370 nan 0.000 0.515 51 H N -0.227 118.976 119.070 0.223 0.000 2.353 51 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 51 H C 2.249 177.651 175.328 0.122 0.000 1.090 51 H CA 1.009 57.153 56.048 0.161 0.000 1.327 51 H CB -0.543 29.313 29.762 0.156 0.000 1.383 51 H HN 0.084 nan 8.280 nan 0.000 0.508 52 V N 1.322 121.369 119.914 0.223 0.000 2.252 52 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 52 V C 2.668 178.850 176.094 0.146 0.000 1.056 52 V CA 1.954 64.299 62.300 0.076 0.000 1.022 52 V CB -0.657 31.059 31.823 -0.178 0.000 0.641 52 V HN 0.281 nan 8.190 nan 0.000 0.445 53 I N -0.457 120.179 120.570 0.110 0.000 2.118 53 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 53 I C 2.522 178.685 176.117 0.077 0.000 1.070 53 I CA 1.564 62.886 61.300 0.036 0.000 1.327 53 I CB -0.574 37.398 38.000 -0.046 0.000 1.034 53 I HN 0.224 nan 8.210 nan 0.000 0.405 54 K N 0.659 121.136 120.400 0.129 0.000 2.360 54 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 54 K C 1.608 178.272 176.600 0.107 0.000 1.046 54 K CA 1.146 57.507 56.287 0.124 0.000 0.945 54 K CB -0.468 32.141 32.500 0.181 0.000 0.750 54 K HN 0.639 nan 8.250 nan 0.000 0.464 55 G N 0.582 109.460 108.800 0.129 0.000 2.268 55 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.240 55 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.240 55 G C 1.088 176.034 174.900 0.077 0.000 1.010 55 G CA 0.944 46.112 45.100 0.112 0.000 0.618 55 G HN 0.358 nan 8.290 nan 0.000 0.516 56 T N -1.724 112.870 114.554 0.068 0.000 2.996 56 T HA 0.290 4.640 4.350 -0.000 0.000 0.271 56 T C 1.016 175.702 174.700 -0.024 0.000 1.126 56 T CA 1.744 63.840 62.100 -0.007 0.000 1.103 56 T CB 0.175 68.992 68.868 -0.085 0.000 0.870 56 T HN 0.695 nan 8.240 nan 0.000 0.528 57 M N 1.916 121.547 119.600 0.053 0.000 2.142 57 M HA 0.521 5.001 4.480 -0.000 0.000 0.299 57 M C -0.471 175.858 176.300 0.047 0.000 0.960 57 M CA -0.880 54.460 55.300 0.067 0.000 0.920 57 M CB 2.112 34.818 32.600 0.176 0.000 1.541 57 M HN 0.017 nan 8.290 nan 0.000 0.429 58 V N 4.212 124.136 119.914 0.017 0.000 3.032 58 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 58 V C -0.417 175.625 176.094 -0.087 0.000 1.097 58 V CA 0.948 63.233 62.300 -0.025 0.000 1.191 58 V CB 1.446 33.255 31.823 -0.023 0.000 0.964 58 V HN 0.967 nan 8.190 nan 0.000 0.494 59 S N 4.061 119.621 115.700 -0.234 0.000 2.560 59 S HA 0.373 4.842 4.470 -0.000 0.000 0.283 59 S C -1.071 173.149 174.600 -0.634 0.000 1.141 59 S CA -0.852 57.103 58.200 -0.408 0.000 0.902 59 S CB 1.281 64.142 63.200 -0.565 0.000 1.104 59 S HN 0.977 nan 8.310 nan 0.000 0.454 60 K N 2.190 122.301 120.400 -0.482 0.000 2.298 60 K HA 0.565 4.885 4.320 -0.000 0.000 0.280 60 K C -1.290 175.089 176.600 -0.368 0.000 1.032 60 K CA 0.088 56.120 56.287 -0.424 0.000 0.958 60 K CB 0.374 32.496 32.500 -0.630 0.000 0.978 60 K HN 0.405 nan 8.250 nan 0.000 0.472 61 F N 3.966 123.971 119.950 0.093 0.000 2.538 61 F HA 0.414 4.941 4.527 -0.000 0.000 0.325 61 F C -1.641 174.290 175.800 0.220 0.000 1.066 61 F CA -2.291 55.787 58.000 0.130 0.000 0.946 61 F CB 1.129 40.170 39.000 0.069 0.000 1.199 61 F HN 0.491 nan 8.300 nan 0.000 0.473 62 P HA 0.328 nan 4.420 nan 0.000 0.274 62 P C -1.251 176.165 177.300 0.194 0.000 1.246 62 P CA -0.234 62.987 63.100 0.202 0.000 0.795 62 P CB 2.223 33.741 31.700 -0.304 0.000 1.006 63 V N 1.897 121.899 119.914 0.147 0.000 2.971 63 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 63 V C -0.800 175.325 176.094 0.051 0.000 1.130 63 V CA -1.059 61.303 62.300 0.103 0.000 0.964 63 V CB 2.117 33.915 31.823 -0.043 0.000 1.029 63 V HN 0.358 nan 8.190 nan 0.000 0.427 64 I N 6.742 127.359 120.570 0.078 0.000 2.330 64 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 64 I C 0.456 176.638 176.117 0.108 0.000 1.025 64 I CA -0.527 60.797 61.300 0.039 0.000 1.197 64 I CB 1.516 39.394 38.000 -0.202 0.000 1.358 64 I HN 0.641 nan 8.210 nan 0.000 0.467 65 V N 3.783 123.776 119.914 0.132 0.000 3.751 65 V HA 0.872 4.992 4.120 -0.000 0.000 0.274 65 V C 0.659 176.673 176.094 -0.133 0.000 0.960 65 V CA -0.001 62.346 62.300 0.078 0.000 0.960 65 V CB 0.350 32.190 31.823 0.027 0.000 1.244 65 V HN 0.977 nan 8.190 nan 0.000 0.417 66 G N 0.211 108.813 108.800 -0.330 0.000 2.879 66 G HA2 0.018 3.978 3.960 -0.000 0.000 0.686 66 G HA3 0.018 3.978 3.960 -0.000 0.000 0.686 66 G C -0.197 174.548 174.900 -0.258 0.000 1.115 66 G CA 0.345 44.915 45.100 -0.882 0.000 0.770 66 G HN 2.455 nan 8.290 nan 0.000 0.601 67 H N -0.298 118.615 119.070 -0.261 0.000 3.881 67 H HA 0.248 4.804 4.556 -0.000 0.000 0.266 67 H C 0.262 175.500 175.328 -0.150 0.000 1.153 67 H CA 0.427 56.349 56.048 -0.210 0.000 1.181 67 H CB 0.599 30.128 29.762 -0.388 0.000 1.555 67 H HN 0.621 nan 8.280 nan 0.000 0.800 68 E N 1.829 121.740 120.200 -0.482 0.000 2.028 68 E HA 0.606 4.956 4.350 -0.000 0.000 0.266 68 E C -1.014 175.530 176.600 -0.093 0.000 0.962 68 E CA -0.438 55.833 56.400 -0.215 0.000 0.784 68 E CB 0.543 30.072 29.700 -0.286 0.000 1.114 68 E HN 0.502 nan 8.360 nan 0.000 0.414 69 A N 3.039 125.846 122.820 -0.022 0.000 2.586 69 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 69 A C -0.995 176.594 177.584 0.008 0.000 1.086 69 A CA -0.775 51.267 52.037 0.008 0.000 0.665 69 A CB 1.995 21.013 19.000 0.031 0.000 1.279 69 A HN 0.398 nan 8.150 nan 0.000 0.423 70 T N -0.061 114.497 114.554 0.006 0.000 2.893 70 T HA 0.819 5.169 4.350 -0.000 0.000 0.293 70 T C 0.112 174.799 174.700 -0.021 0.000 1.027 70 T CA -0.011 62.084 62.100 -0.008 0.000 0.988 70 T CB 1.856 70.715 68.868 -0.015 0.000 1.043 70 T HN 1.786 nan 8.240 nan 0.000 0.461 71 G N 0.857 109.635 108.800 -0.037 0.000 2.749 71 G HA2 0.756 4.716 3.960 -0.000 0.000 0.300 71 G HA3 0.756 4.716 3.960 -0.000 0.000 0.300 71 G C -1.820 173.048 174.900 -0.055 0.000 1.352 71 G CA -0.844 44.213 45.100 -0.071 0.000 0.789 71 G HN 0.763 nan 8.290 nan 0.000 0.509 72 I N 0.362 120.888 120.570 -0.074 0.000 2.545 72 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 72 I C -0.134 175.963 176.117 -0.034 0.000 1.040 72 I CA -1.130 60.145 61.300 -0.042 0.000 1.068 72 I CB 2.323 40.302 38.000 -0.035 0.000 1.251 72 I HN 0.119 nan 8.210 nan 0.000 0.424 73 V N 5.514 125.424 119.914 -0.007 0.000 2.493 73 V HA -0.037 4.083 4.120 -0.000 0.000 0.292 73 V C 1.285 177.398 176.094 0.031 0.000 1.016 73 V CA 0.415 62.723 62.300 0.012 0.000 1.097 73 V CB 0.575 32.407 31.823 0.015 0.000 0.947 73 V HN 0.862 nan 8.190 nan 0.000 0.479 74 E N 3.507 123.745 120.200 0.063 0.000 2.075 74 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 74 E C 0.651 177.290 176.600 0.066 0.000 0.969 74 E CA 1.070 57.530 56.400 0.100 0.000 0.815 74 E CB 0.711 30.546 29.700 0.225 0.000 0.776 74 E HN 0.817 nan 8.360 nan 0.000 0.457 75 S N 0.265 115.999 115.700 0.057 0.000 2.556 75 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 75 S C -0.180 174.436 174.600 0.028 0.000 1.135 75 S CA -1.020 57.200 58.200 0.034 0.000 0.858 75 S CB 1.456 64.671 63.200 0.025 0.000 1.114 75 S HN 0.275 nan 8.310 nan 0.000 0.468 76 I N -0.590 119.991 120.570 0.018 0.000 2.465 76 I HA 0.866 5.036 4.170 -0.000 0.000 0.291 76 I C 0.451 176.573 176.117 0.008 0.000 1.014 76 I CA -0.948 60.360 61.300 0.013 0.000 1.093 76 I CB 1.321 39.328 38.000 0.012 0.000 1.267 76 I HN 0.835 nan 8.210 nan 0.000 0.431 77 G N 3.940 112.743 108.800 0.005 0.000 2.712 77 G HA2 0.082 4.042 3.960 -0.000 0.000 0.258 77 G HA3 0.082 4.042 3.960 -0.000 0.000 0.258 77 G C -0.390 174.510 174.900 -0.000 0.000 1.241 77 G CA -0.458 44.643 45.100 0.001 0.000 0.923 77 G HN 0.909 nan 8.290 nan 0.000 0.548 78 E N -0.620 119.579 120.200 -0.003 0.000 2.360 78 E HA 0.379 4.729 4.350 -0.000 0.000 0.269 78 E C 1.302 177.900 176.600 -0.003 0.000 1.022 78 E CA 0.649 57.048 56.400 -0.002 0.000 0.887 78 E CB 0.215 29.912 29.700 -0.004 0.000 0.990 78 E HN 0.954 nan 8.360 nan 0.000 0.426 79 G N 2.967 111.766 108.800 -0.001 0.000 2.336 79 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.233 79 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.233 79 G C 0.273 175.173 174.900 -0.000 0.000 1.053 79 G CA 0.015 45.114 45.100 -0.002 0.000 0.625 79 G HN 0.597 nan 8.290 nan 0.000 0.511 80 V N 2.692 122.606 119.914 0.000 0.000 2.625 80 V HA 0.303 4.423 4.120 -0.000 0.000 0.305 80 V C 1.775 177.871 176.094 0.003 0.000 1.055 80 V CA 2.109 64.410 62.300 0.002 0.000 1.209 80 V CB 0.900 32.725 31.823 0.004 0.000 0.877 80 V HN 1.036 nan 8.190 nan 0.000 0.489 81 T N -0.793 113.763 114.554 0.003 0.000 2.980 81 T HA -0.052 4.298 4.350 -0.000 0.000 0.252 81 T C 1.707 176.410 174.700 0.006 0.000 0.962 81 T CA 0.485 62.588 62.100 0.005 0.000 0.932 81 T CB 0.022 68.892 68.868 0.004 0.000 1.188 81 T HN 0.702 nan 8.240 nan 0.000 0.500 82 T N 1.928 116.486 114.554 0.006 0.000 2.788 82 T HA 0.089 4.439 4.350 -0.000 0.000 0.268 82 T C 0.927 175.633 174.700 0.010 0.000 1.044 82 T CA 1.107 63.212 62.100 0.008 0.000 1.139 82 T CB -0.994 67.879 68.868 0.007 0.000 0.867 82 T HN 0.698 nan 8.240 nan 0.000 0.454 83 V N -1.148 118.771 119.914 0.009 0.000 3.155 83 V HA 0.860 4.980 4.120 -0.000 0.000 0.313 83 V C -1.080 175.020 176.094 0.010 0.000 1.162 83 V CA -1.636 60.670 62.300 0.011 0.000 1.048 83 V CB 2.203 34.032 31.823 0.011 0.000 1.092 83 V HN 0.703 nan 8.190 nan 0.000 0.447 84 K N -0.193 120.214 120.400 0.012 0.000 2.512 84 K HA 0.734 5.054 4.320 -0.000 0.000 0.263 84 K C -3.341 173.267 176.600 0.014 0.000 0.966 84 K CA -2.021 54.273 56.287 0.012 0.000 0.851 84 K CB 1.935 34.442 32.500 0.011 0.000 1.395 84 K HN 0.414 nan 8.250 nan 0.000 0.440 85 P HA 0.027 nan 4.420 nan 0.000 0.266 85 P C 0.540 177.850 177.300 0.017 0.000 1.195 85 P CA 1.452 64.564 63.100 0.020 0.000 0.768 85 P CB 0.700 32.413 31.700 0.022 0.000 0.838 86 G N 1.747 110.557 108.800 0.017 0.000 2.308 86 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.221 86 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.221 86 G C -0.146 174.761 174.900 0.011 0.000 1.032 86 G CA -0.285 44.823 45.100 0.014 0.000 0.623 86 G HN 0.524 nan 8.290 nan 0.000 0.506 87 D N 1.483 121.890 120.400 0.011 0.000 2.443 87 D HA 0.408 5.048 4.640 -0.000 0.000 0.239 87 D C 0.577 176.881 176.300 0.007 0.000 1.136 87 D CA 0.383 54.389 54.000 0.011 0.000 0.879 87 D CB 1.029 41.836 40.800 0.012 0.000 1.195 87 D HN 0.540 nan 8.370 nan 0.000 0.443 88 K N 1.494 121.899 120.400 0.009 0.000 2.258 88 K HA 0.424 4.744 4.320 -0.000 0.000 0.284 88 K C -0.699 175.906 176.600 0.008 0.000 1.051 88 K CA -0.593 55.696 56.287 0.005 0.000 0.923 88 K CB 0.562 33.067 32.500 0.009 0.000 1.046 88 K HN 0.322 nan 8.250 nan 0.000 0.474 89 V N 1.404 121.319 119.914 0.002 0.000 3.159 89 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 89 V C -0.758 175.338 176.094 0.004 0.000 1.190 89 V CA -1.100 61.204 62.300 0.007 0.000 1.037 89 V CB 1.706 33.533 31.823 0.006 0.000 1.060 89 V HN 0.696 nan 8.190 nan 0.000 0.437 90 I N 3.479 124.057 120.570 0.014 0.000 2.418 90 I HA 0.485 4.655 4.170 -0.000 0.000 0.287 90 I C -2.418 173.711 176.117 0.020 0.000 1.008 90 I CA -2.127 59.185 61.300 0.020 0.000 1.104 90 I CB 2.828 40.851 38.000 0.039 0.000 1.264 90 I HN 0.564 nan 8.210 nan 0.000 0.438 91 P HA 0.192 nan 4.420 nan 0.000 0.272 91 P C -1.209 176.103 177.300 0.020 0.000 1.223 91 P CA -0.119 62.992 63.100 0.018 0.000 0.784 91 P CB 0.969 32.684 31.700 0.025 0.000 0.923 92 L N 3.311 124.522 121.223 -0.019 0.000 2.343 92 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 92 L C 1.501 178.298 176.870 -0.122 0.000 0.996 92 L CA -0.785 53.985 54.840 -0.117 0.000 0.831 92 L CB 1.063 43.012 42.059 -0.183 0.000 1.232 92 L HN 0.335 nan 8.230 nan 0.000 0.413 93 F N 1.894 121.682 119.950 -0.270 0.000 2.456 93 F HA 0.169 4.696 4.527 -0.000 0.000 0.298 93 F C 0.341 175.976 175.800 -0.274 0.000 1.104 93 F CA 0.031 57.867 58.000 -0.273 0.000 1.435 93 F CB -0.097 38.689 39.000 -0.357 0.000 1.078 93 F HN 0.274 nan 8.300 nan 0.000 0.546 94 L N 4.402 125.021 121.223 -1.007 0.000 2.295 94 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 94 L C -2.469 174.144 176.870 -0.428 0.000 1.018 94 L CA -2.655 51.752 54.840 -0.723 0.000 0.841 94 L CB 0.870 42.380 42.059 -0.915 0.000 1.218 94 L HN -0.202 nan 8.230 nan 0.000 0.424 95 P HA 0.088 nan 4.420 nan 0.000 0.275 95 P C -1.367 175.867 177.300 -0.110 0.000 1.266 95 P CA -0.448 62.563 63.100 -0.147 0.000 0.793 95 P CB 0.769 32.409 31.700 -0.100 0.000 1.074 96 Q N -0.043 119.715 119.800 -0.069 0.000 3.429 96 Q HA 0.207 4.547 4.340 -0.000 0.000 0.237 96 Q C 0.931 176.913 176.000 -0.030 0.000 0.932 96 Q CA -0.407 55.370 55.803 -0.043 0.000 0.731 96 Q CB -0.269 28.454 28.738 -0.026 0.000 1.383 96 Q HN 0.588 nan 8.270 nan 0.000 0.446 97 C N 1.477 120.758 119.300 -0.032 0.000 2.410 97 C HA 0.046 4.506 4.460 -0.000 0.000 0.281 97 C C 1.097 176.077 174.990 -0.016 0.000 1.318 97 C CA 0.705 59.709 59.018 -0.024 0.000 1.776 97 C CB -0.726 27.000 27.740 -0.025 0.000 1.942 97 C HN 1.037 nan 8.230 nan 0.000 0.508 98 R N 0.241 120.732 120.500 -0.015 0.000 3.875 98 R HA -0.207 4.133 4.340 -0.000 0.000 0.321 98 R C 0.574 176.869 176.300 -0.008 0.000 1.196 98 R CA 1.324 57.418 56.100 -0.009 0.000 0.868 98 R CB -2.173 28.124 30.300 -0.005 0.000 1.333 98 R HN 0.805 nan 8.270 nan 0.000 0.522 99 E N -1.009 119.185 120.200 -0.011 0.000 2.603 99 E HA 0.041 4.391 4.350 -0.000 0.000 0.218 99 E C 0.528 177.122 176.600 -0.011 0.000 0.878 99 E CA 0.425 56.819 56.400 -0.010 0.000 1.348 99 E CB 0.674 30.368 29.700 -0.010 0.000 1.318 99 E HN 0.507 nan 8.360 nan 0.000 0.673 100 C N 0.304 119.596 119.300 -0.013 0.000 2.347 100 C HA 0.394 4.854 4.460 -0.000 0.000 0.366 100 C C 1.763 176.747 174.990 -0.012 0.000 1.241 100 C CA -0.861 58.149 59.018 -0.014 0.000 2.360 100 C CB 0.823 28.553 27.740 -0.017 0.000 2.290 100 C HN 0.166 nan 8.230 nan 0.000 0.587 101 N N 1.247 119.941 118.700 -0.011 0.000 2.058 101 N HA -0.201 4.538 4.740 -0.000 0.000 0.200 101 N C 2.030 177.534 175.510 -0.009 0.000 1.033 101 N CA 2.753 55.798 53.050 -0.009 0.000 0.880 101 N CB -1.075 37.407 38.487 -0.009 0.000 1.069 101 N HN 0.940 nan 8.380 nan 0.000 0.461 102 A N 0.326 123.139 122.820 -0.011 0.000 1.892 102 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 102 A C 2.745 180.323 177.584 -0.010 0.000 1.188 102 A CA 1.768 53.799 52.037 -0.011 0.000 0.631 102 A CB -1.232 17.758 19.000 -0.016 0.000 0.822 102 A HN 0.529 nan 8.150 nan 0.000 0.447 103 C N -1.428 117.864 119.300 -0.013 0.000 2.413 103 C HA -0.092 4.368 4.460 -0.000 0.000 0.276 103 C C 2.911 177.897 174.990 -0.006 0.000 1.248 103 C CA 1.377 60.389 59.018 -0.011 0.000 1.742 103 C CB -1.328 26.404 27.740 -0.014 0.000 2.017 103 C HN 0.629 nan 8.230 nan 0.000 0.481 104 R N 0.377 120.873 120.500 -0.006 0.000 2.119 104 R HA 0.004 4.344 4.340 -0.000 0.000 0.222 104 R C 0.851 177.150 176.300 -0.001 0.000 1.088 104 R CA 0.343 56.441 56.100 -0.003 0.000 0.984 104 R CB -0.252 30.046 30.300 -0.003 0.000 0.884 104 R HN 0.429 nan 8.270 nan 0.000 0.447 105 N N 1.516 120.215 118.700 -0.002 0.000 2.452 105 N HA -0.007 4.733 4.740 -0.000 0.000 0.266 105 N C -1.790 173.721 175.510 0.001 0.000 1.175 105 N CA -1.691 51.358 53.050 -0.001 0.000 0.945 105 N CB 1.268 39.754 38.487 -0.001 0.000 1.063 105 N HN -0.072 nan 8.380 nan 0.000 0.472 106 P HA -0.091 nan 4.420 nan 0.000 0.219 106 P C 0.035 177.337 177.300 0.003 0.000 1.146 106 P CA 1.085 64.187 63.100 0.003 0.000 0.808 106 P CB 0.453 32.155 31.700 0.004 0.000 0.779 107 D N -0.512 119.890 120.400 0.003 0.000 2.340 107 D HA 0.143 4.783 4.640 -0.000 0.000 0.220 107 D C 1.200 177.501 176.300 0.003 0.000 1.039 107 D CA 0.324 54.326 54.000 0.004 0.000 0.866 107 D CB -0.228 40.575 40.800 0.006 0.000 0.913 107 D HN 0.133 nan 8.370 nan 0.000 0.523 108 G N -0.178 108.622 108.800 0.001 0.000 2.537 108 G HA2 0.397 4.357 3.960 -0.000 0.000 0.323 108 G HA3 0.397 4.357 3.960 -0.000 0.000 0.323 108 G C 0.499 175.398 174.900 -0.001 0.000 1.207 108 G CA -0.517 44.583 45.100 -0.001 0.000 0.976 108 G HN 0.125 nan 8.290 nan 0.000 0.487 109 N N -1.225 117.473 118.700 -0.004 0.000 1.895 109 N HA -0.026 4.714 4.740 -0.000 0.000 0.243 109 N C -0.119 175.378 175.510 -0.022 0.000 1.350 109 N CA -0.227 52.821 53.050 -0.003 0.000 0.789 109 N CB 0.063 38.559 38.487 0.016 0.000 1.195 109 N HN 0.355 nan 8.380 nan 0.000 0.489 110 L N 3.283 124.491 121.223 -0.025 0.000 2.404 110 L HA 0.340 4.680 4.340 -0.000 0.000 0.277 110 L C 0.234 177.078 176.870 -0.045 0.000 1.184 110 L CA -0.766 54.048 54.840 -0.043 0.000 1.013 110 L CB -0.717 41.324 42.059 -0.030 0.000 1.318 110 L HN 0.385 nan 8.230 nan 0.000 0.435 111 C N 3.723 122.988 119.300 -0.058 0.000 2.676 111 C HA 0.051 4.511 4.460 -0.000 0.000 0.416 111 C C 2.210 177.171 174.990 -0.048 0.000 1.299 111 C CA -0.448 58.540 59.018 -0.050 0.000 2.048 111 C CB -0.056 27.650 27.740 -0.057 0.000 2.713 111 C HN 0.891 nan 8.230 nan 0.000 0.624 112 I N 3.166 123.714 120.570 -0.037 0.000 2.381 112 I HA -0.166 4.004 4.170 -0.000 0.000 0.255 112 I C 2.425 178.520 176.117 -0.037 0.000 1.140 112 I CA 1.777 63.057 61.300 -0.033 0.000 1.404 112 I CB -0.326 37.659 38.000 -0.026 0.000 1.075 112 I HN 0.747 nan 8.210 nan 0.000 0.433 113 R N -0.239 120.235 120.500 -0.044 0.000 2.313 113 R HA 0.152 4.492 4.340 -0.000 0.000 0.199 113 R C 0.739 177.007 176.300 -0.054 0.000 0.958 113 R CA 0.078 56.151 56.100 -0.045 0.000 1.047 113 R CB -0.265 30.008 30.300 -0.045 0.000 0.955 113 R HN 0.267 nan 8.270 nan 0.000 0.481 114 S N 1.471 117.132 115.700 -0.065 0.000 2.549 114 S HA -0.053 4.417 4.470 -0.000 0.000 0.286 114 S C 0.028 174.597 174.600 -0.052 0.000 1.314 114 S CA -0.126 58.029 58.200 -0.075 0.000 1.062 114 S CB 0.918 64.069 63.200 -0.082 0.000 0.865 114 S HN 0.149 nan 8.310 nan 0.000 0.498 115 D N 2.047 122.418 120.400 -0.049 0.000 2.638 115 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 115 D C 0.141 176.420 176.300 -0.036 0.000 1.176 115 D CA -0.481 53.498 54.000 -0.035 0.000 0.996 115 D CB -0.331 40.455 40.800 -0.023 0.000 1.012 115 D HN 0.541 nan 8.370 nan 0.000 0.515 119 G N 1.989 110.780 108.800 -0.015 0.000 2.141 119 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.195 119 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.195 119 G C 0.648 175.513 174.900 -0.059 0.000 1.012 119 G CA 0.508 45.594 45.100 -0.023 0.000 0.696 119 G HN 0.538 nan 8.290 nan 0.000 0.508 120 R N 0.281 120.756 120.500 -0.042 0.000 2.117 120 R HA 0.085 4.425 4.340 -0.000 0.000 0.243 120 R C 2.340 178.592 176.300 -0.080 0.000 1.143 120 R CA 1.548 57.615 56.100 -0.055 0.000 0.968 120 R CB -0.311 29.970 30.300 -0.031 0.000 0.863 120 R HN 1.523 nan 8.270 nan 0.000 0.444 121 G N 0.330 109.113 108.800 -0.028 0.000 2.203 121 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 121 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 121 G C 0.060 175.046 174.900 0.144 0.000 1.012 121 G CA 0.567 45.685 45.100 0.029 0.000 0.749 121 G HN 0.415 nan 8.290 nan 0.000 0.512 122 V N -4.144 115.786 119.914 0.027 0.000 3.226 122 V HA 0.832 4.952 4.120 -0.000 0.000 0.304 122 V C 0.668 176.674 176.094 -0.146 0.000 1.336 122 V CA -1.612 60.620 62.300 -0.112 0.000 1.066 122 V CB 1.568 33.356 31.823 -0.059 0.000 1.087 122 V HN 0.263 nan 8.190 nan 0.000 0.451 123 L N 0.863 121.944 121.223 -0.237 0.000 2.490 123 L HA 0.546 4.886 4.340 -0.000 0.000 0.245 123 L C 2.380 179.199 176.870 -0.084 0.000 1.185 123 L CA 0.009 54.765 54.840 -0.140 0.000 0.813 123 L CB 0.541 42.505 42.059 -0.159 0.000 1.233 123 L HN 1.015 nan 8.230 nan 0.000 0.489 124 A N 0.937 123.722 122.820 -0.058 0.000 1.915 124 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 124 A C 1.390 178.948 177.584 -0.044 0.000 1.198 124 A CA 2.246 54.257 52.037 -0.044 0.000 0.647 124 A CB -0.849 18.130 19.000 -0.035 0.000 0.825 124 A HN 0.923 nan 8.150 nan 0.000 0.456 125 D N -1.116 119.254 120.400 -0.050 0.000 2.504 125 D HA 0.280 4.920 4.640 -0.000 0.000 0.243 125 D C 1.002 177.274 176.300 -0.046 0.000 1.203 125 D CA 0.580 54.554 54.000 -0.043 0.000 0.847 125 D CB -1.174 39.601 40.800 -0.042 0.000 0.973 125 D HN 0.856 nan 8.370 nan 0.000 0.490 126 G N 0.697 109.468 108.800 -0.049 0.000 2.233 126 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.270 126 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.270 126 G C 0.345 175.217 174.900 -0.048 0.000 1.011 126 G CA 0.971 46.046 45.100 -0.041 0.000 0.762 126 G HN 0.820 nan 8.290 nan 0.000 0.511 127 T N -2.325 112.176 114.554 -0.088 0.000 2.906 127 T HA 0.720 5.070 4.350 -0.000 0.000 0.295 127 T C -0.129 174.442 174.700 -0.215 0.000 1.061 127 T CA 0.087 62.124 62.100 -0.105 0.000 1.000 127 T CB 2.157 70.975 68.868 -0.083 0.000 1.103 127 T HN 0.926 nan 8.240 nan 0.000 0.486 128 T N 0.663 115.093 114.554 -0.206 0.000 2.845 128 T HA 0.450 4.799 4.350 -0.000 0.000 0.288 128 T C 0.877 175.447 174.700 -0.216 0.000 0.980 128 T CA -1.162 60.740 62.100 -0.330 0.000 1.071 128 T CB 1.193 69.979 68.868 -0.137 0.000 0.941 128 T HN 0.539 nan 8.240 nan 0.000 0.487 129 R N 0.752 121.110 120.500 -0.238 0.000 2.310 129 R HA 0.210 4.550 4.340 -0.000 0.000 0.202 129 R C -0.546 175.636 176.300 -0.197 0.000 0.933 129 R CA 0.078 56.053 56.100 -0.210 0.000 1.054 129 R CB -0.366 29.781 30.300 -0.255 0.000 0.985 129 R HN 0.549 nan 8.270 nan 0.000 0.489 130 F N 0.526 120.599 119.950 0.206 0.000 2.470 130 F HA 0.421 4.948 4.527 -0.000 0.000 0.329 130 F C 0.584 176.411 175.800 0.045 0.000 1.072 130 F CA -0.978 57.078 58.000 0.094 0.000 0.989 130 F CB 1.565 40.604 39.000 0.064 0.000 1.193 130 F HN -0.251 nan 8.300 nan 0.000 0.481 131 T N -0.741 113.959 114.554 0.243 0.000 3.032 131 T HA 0.466 4.816 4.350 -0.000 0.000 0.312 131 T C -1.605 173.178 174.700 0.138 0.000 1.078 131 T CA -0.768 61.419 62.100 0.145 0.000 1.028 131 T CB 1.104 70.036 68.868 0.108 0.000 1.091 131 T HN 0.838 nan 8.240 nan 0.000 0.457 132 C N 3.855 123.245 119.300 0.150 0.000 2.522 132 C HA 0.638 5.098 4.460 -0.000 0.000 0.344 132 C C 0.099 175.271 174.990 0.302 0.000 1.104 132 C CA -0.428 58.713 59.018 0.205 0.000 1.317 132 C CB -1.054 26.786 27.740 0.166 0.000 1.896 132 C HN 1.101 nan 8.230 nan 0.000 0.443 133 K N 4.460 124.987 120.400 0.212 0.000 3.167 133 K HA -0.172 4.148 4.320 -0.000 0.000 0.272 133 K C 1.112 177.791 176.600 0.131 0.000 1.137 133 K CA 1.030 57.412 56.287 0.159 0.000 0.800 133 K CB -1.568 31.023 32.500 0.153 0.000 1.253 133 K HN 1.829 nan 8.250 nan 0.000 0.497 134 G N -0.166 108.704 108.800 0.117 0.000 2.458 134 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.237 134 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.237 134 G C 0.072 175.035 174.900 0.105 0.000 1.113 134 G CA 0.689 45.843 45.100 0.091 0.000 0.655 134 G HN 0.323 nan 8.290 nan 0.000 0.513 135 K N 2.994 123.487 120.400 0.154 0.000 2.412 135 K HA 0.387 4.707 4.320 -0.000 0.000 0.281 135 K C -2.114 174.564 176.600 0.129 0.000 1.027 135 K CA -0.946 55.442 56.287 0.168 0.000 0.989 135 K CB 0.948 33.623 32.500 0.292 0.000 0.935 135 K HN 0.267 nan 8.250 nan 0.000 0.475 136 P HA 0.012 nan 4.420 nan 0.000 0.271 136 P C -0.697 176.558 177.300 -0.075 0.000 1.218 136 P CA -0.253 62.840 63.100 -0.012 0.000 0.780 136 P CB 0.822 32.480 31.700 -0.069 0.000 0.901 137 V N 3.333 123.231 119.914 -0.027 0.000 2.495 137 V HA 0.271 4.391 4.120 -0.000 0.000 0.298 137 V C 0.544 176.695 176.094 0.095 0.000 1.031 137 V CA -0.815 61.476 62.300 -0.014 0.000 0.871 137 V CB 0.949 32.799 31.823 0.045 0.000 0.988 137 V HN 0.566 nan 8.190 nan 0.000 0.432 138 H N 2.788 121.980 119.070 0.202 0.000 2.652 138 H HA 0.376 4.932 4.556 -0.000 0.000 0.349 138 H C 0.047 175.617 175.328 0.403 0.000 1.099 138 H CA 0.096 56.292 56.048 0.246 0.000 1.417 138 H CB 0.683 30.512 29.762 0.110 0.000 1.457 138 H HN 0.682 nan 8.280 nan 0.000 0.568 139 H N 1.358 120.642 119.070 0.357 0.000 2.547 139 H HA 0.071 4.627 4.556 -0.000 0.000 0.362 139 H C -0.408 175.121 175.328 0.335 0.000 1.181 139 H CA -0.302 55.958 56.048 0.353 0.000 1.376 139 H CB 1.083 30.973 29.762 0.214 0.000 1.488 139 H HN 0.281 nan 8.280 nan 0.000 0.583 140 F N 1.972 122.049 119.950 0.212 0.000 2.482 140 F HA 0.188 4.715 4.527 -0.000 0.000 0.331 140 F C 0.109 175.963 175.800 0.090 0.000 1.115 140 F CA -1.625 56.437 58.000 0.102 0.000 0.955 140 F CB 0.744 39.782 39.000 0.065 0.000 1.136 140 F HN 0.637 nan 8.300 nan 0.000 0.452 141 M N 6.469 125.948 119.600 -0.201 0.000 2.351 141 M HA -0.402 4.078 4.480 -0.000 0.000 0.181 141 M C 0.710 176.978 176.300 -0.054 0.000 0.852 141 M CA 0.915 56.056 55.300 -0.265 0.000 0.520 141 M CB -1.298 30.934 32.600 -0.613 0.000 1.076 141 M HN 0.774 nan 8.290 nan 0.000 0.881 142 N N -1.296 117.430 118.700 0.042 0.000 2.678 142 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 142 N C 0.722 176.292 175.510 0.100 0.000 1.136 142 N CA 1.666 54.759 53.050 0.072 0.000 0.757 142 N CB -0.579 37.913 38.487 0.008 0.000 1.135 142 N HN 0.903 nan 8.380 nan 0.000 0.565 143 T N -5.966 108.658 114.554 0.117 0.000 3.451 143 T HA 0.214 4.564 4.350 -0.000 0.000 0.201 143 T C 0.099 174.871 174.700 0.120 0.000 0.965 143 T CA 0.678 62.841 62.100 0.105 0.000 1.088 143 T CB 0.702 69.620 68.868 0.083 0.000 1.251 143 T HN 0.150 nan 8.240 nan 0.000 0.325 144 S N 1.567 117.349 115.700 0.138 0.000 3.530 144 S HA -0.071 4.399 4.470 -0.000 0.000 0.618 144 S C 0.650 175.270 174.600 0.033 0.000 0.591 144 S CA 0.524 58.799 58.200 0.126 0.000 1.420 144 S CB -1.437 61.865 63.200 0.170 0.000 0.954 144 S HN 1.232 nan 8.310 nan 0.000 0.956 145 T N -1.779 112.763 114.554 -0.020 0.000 2.985 145 T HA 0.308 4.658 4.350 -0.000 0.000 0.254 145 T C 0.410 175.223 174.700 0.187 0.000 1.021 145 T CA -0.114 61.986 62.100 0.001 0.000 0.957 145 T CB -0.032 68.827 68.868 -0.015 0.000 1.047 145 T HN 0.393 nan 8.240 nan 0.000 0.511 146 F N 3.626 123.634 119.950 0.098 0.000 2.783 146 F HA 0.551 5.078 4.527 -0.000 0.000 0.338 146 F C 0.931 176.821 175.800 0.150 0.000 1.178 146 F CA -0.778 57.355 58.000 0.221 0.000 1.343 146 F CB -1.225 37.887 39.000 0.187 0.000 1.496 146 F HN 0.240 nan 8.300 nan 0.000 0.583 147 T N -2.320 112.261 114.554 0.044 0.000 2.802 147 T HA 0.255 4.605 4.350 -0.000 0.000 0.311 147 T C 0.917 175.130 174.700 -0.812 0.000 1.405 147 T CA -0.429 61.512 62.100 -0.264 0.000 1.016 147 T CB 1.324 70.019 68.868 -0.288 0.000 1.352 147 T HN 0.238 nan 8.240 nan 0.000 0.498 148 E N 0.122 119.933 120.200 -0.649 0.000 2.152 148 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 148 E C -0.519 175.656 176.600 -0.709 0.000 0.983 148 E CA 1.087 57.003 56.400 -0.806 0.000 0.818 148 E CB 0.186 29.749 29.700 -0.228 0.000 0.758 148 E HN 0.501 nan 8.360 nan 0.000 0.467 149 Y N -1.553 118.564 120.300 -0.305 0.000 2.581 149 Y HA 0.438 4.988 4.550 -0.000 0.000 0.345 149 Y C 0.006 175.897 175.900 -0.015 0.000 1.036 149 Y CA -0.805 57.208 58.100 -0.145 0.000 1.042 149 Y CB 2.440 40.866 38.460 -0.057 0.000 1.289 149 Y HN -0.330 nan 8.280 nan 0.000 0.471 150 T N 0.536 115.220 114.554 0.217 0.000 2.853 150 T HA 0.725 5.075 4.350 -0.000 0.000 0.311 150 T C -2.263 172.541 174.700 0.172 0.000 1.307 150 T CA -0.559 61.733 62.100 0.321 0.000 1.019 150 T CB 1.107 70.101 68.868 0.209 0.000 1.264 150 T HN 0.383 nan 8.240 nan 0.000 0.497 151 V N 3.549 123.511 119.914 0.081 0.000 2.531 151 V HA 0.767 4.887 4.120 -0.000 0.000 0.301 151 V C -0.093 176.035 176.094 0.057 0.000 1.034 151 V CA -0.704 61.621 62.300 0.041 0.000 0.865 151 V CB 1.252 33.073 31.823 -0.004 0.000 0.995 151 V HN 0.905 nan 8.190 nan 0.000 0.424 152 V N 0.186 120.132 119.914 0.052 0.000 2.914 152 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 152 V C -0.239 175.872 176.094 0.027 0.000 1.084 152 V CA -0.775 61.558 62.300 0.056 0.000 0.963 152 V CB 2.024 33.876 31.823 0.049 0.000 1.025 152 V HN 0.784 nan 8.190 nan 0.000 0.432 153 D N 1.513 121.923 120.400 0.017 0.000 2.400 153 D HA -0.006 4.634 4.640 -0.000 0.000 0.238 153 D C 1.000 177.299 176.300 -0.002 0.000 1.157 153 D CA 0.638 54.637 54.000 -0.000 0.000 0.889 153 D CB 1.518 42.312 40.800 -0.010 0.000 1.199 153 D HN 0.975 nan 8.370 nan 0.000 0.436 154 E N 0.774 120.971 120.200 -0.005 0.000 2.209 154 E HA -0.203 4.146 4.350 -0.000 0.000 0.196 154 E C 1.596 178.190 176.600 -0.010 0.000 0.993 154 E CA 1.153 57.550 56.400 -0.004 0.000 0.819 154 E CB 0.105 29.802 29.700 -0.004 0.000 0.745 154 E HN 0.455 nan 8.360 nan 0.000 0.477 155 S N -0.734 114.956 115.700 -0.016 0.000 2.507 155 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 155 S C 1.430 176.008 174.600 -0.037 0.000 0.988 155 S CA 0.676 58.861 58.200 -0.025 0.000 0.944 155 S CB 0.332 63.514 63.200 -0.030 0.000 0.762 155 S HN 0.027 nan 8.310 nan 0.000 0.526 156 S N 0.713 116.394 115.700 -0.032 0.000 2.562 156 S HA 0.489 4.959 4.470 -0.000 0.000 0.246 156 S C -0.476 174.109 174.600 -0.025 0.000 1.056 156 S CA -0.438 57.736 58.200 -0.044 0.000 1.042 156 S CB 0.756 63.935 63.200 -0.035 0.000 0.822 156 S HN 0.381 nan 8.310 nan 0.000 0.465 157 V N 1.782 121.687 119.914 -0.015 0.000 2.577 157 V HA 0.834 4.954 4.120 -0.000 0.000 0.303 157 V C -1.314 174.782 176.094 0.003 0.000 1.042 157 V CA -0.636 61.662 62.300 -0.002 0.000 0.872 157 V CB 1.492 33.317 31.823 0.003 0.000 0.998 157 V HN 0.303 nan 8.190 nan 0.000 0.423 158 A N 5.977 128.804 122.820 0.012 0.000 2.291 158 A HA 0.601 4.921 4.320 -0.000 0.000 0.311 158 A C -0.281 177.319 177.584 0.025 0.000 1.224 158 A CA -0.721 51.330 52.037 0.023 0.000 0.821 158 A CB 0.873 19.896 19.000 0.038 0.000 1.172 158 A HN 0.855 nan 8.150 nan 0.000 0.494 159 K N 4.006 124.420 120.400 0.024 0.000 2.336 159 K HA 0.296 4.616 4.320 -0.000 0.000 0.290 159 K C -0.053 176.566 176.600 0.031 0.000 1.067 159 K CA -0.024 56.278 56.287 0.024 0.000 0.962 159 K CB -0.310 32.203 32.500 0.021 0.000 1.008 159 K HN 0.714 nan 8.250 nan 0.000 0.467 160 I N -0.246 120.343 120.570 0.031 0.000 3.062 160 I HA 0.361 4.530 4.170 -0.000 0.000 0.316 160 I C -0.148 175.992 176.117 0.039 0.000 1.041 160 I CA -1.042 60.281 61.300 0.040 0.000 1.069 160 I CB 0.976 38.999 38.000 0.038 0.000 1.300 160 I HN 0.422 nan 8.210 nan 0.000 0.518 161 D N 1.862 122.292 120.400 0.051 0.000 2.450 161 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 161 D C 0.575 176.903 176.300 0.046 0.000 1.162 161 D CA 0.192 54.224 54.000 0.052 0.000 0.879 161 D CB 0.683 41.525 40.800 0.070 0.000 1.163 161 D HN 0.515 nan 8.370 nan 0.000 0.472 162 D N 3.246 123.668 120.400 0.036 0.000 2.190 162 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 162 D C 1.727 178.048 176.300 0.036 0.000 0.992 162 D CA 1.111 55.129 54.000 0.030 0.000 0.854 162 D CB -0.226 40.588 40.800 0.024 0.000 0.936 162 D HN 0.491 nan 8.370 nan 0.000 0.462 163 A N 0.757 123.603 122.820 0.044 0.000 2.067 163 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 163 A C 1.417 179.047 177.584 0.075 0.000 1.156 163 A CA 0.634 52.701 52.037 0.050 0.000 0.683 163 A CB -0.358 18.669 19.000 0.045 0.000 0.808 163 A HN 0.218 nan 8.150 nan 0.000 0.455 164 A N 1.708 124.583 122.820 0.091 0.000 2.546 164 A HA 0.423 4.743 4.320 -0.000 0.000 0.243 164 A C -2.152 175.480 177.584 0.080 0.000 1.063 164 A CA -0.807 51.304 52.037 0.124 0.000 0.757 164 A CB -0.357 18.695 19.000 0.087 0.000 0.991 164 A HN 0.323 nan 8.150 nan 0.000 0.503 165 P HA 0.143 nan 4.420 nan 0.000 0.269 165 P C -2.286 175.010 177.300 -0.007 0.000 1.252 165 P CA -1.257 61.877 63.100 0.058 0.000 0.780 165 P CB 0.762 32.526 31.700 0.105 0.000 0.829 166 P HA -0.223 nan 4.420 nan 0.000 0.216 166 P C 1.476 178.759 177.300 -0.029 0.000 1.157 166 P CA 1.797 64.887 63.100 -0.015 0.000 0.880 166 P CB -0.097 31.604 31.700 0.001 0.000 0.791 167 E N -0.116 120.071 120.200 -0.022 0.000 2.516 167 E HA -0.116 4.234 4.350 -0.000 0.000 0.199 167 E C 1.092 177.655 176.600 -0.062 0.000 1.069 167 E CA 1.162 57.544 56.400 -0.029 0.000 0.876 167 E CB -0.389 29.302 29.700 -0.015 0.000 0.843 167 E HN 0.288 nan 8.360 nan 0.000 0.530 168 K N 0.236 120.574 120.400 -0.103 0.000 2.324 168 K HA 0.078 4.397 4.320 -0.000 0.000 0.222 168 K C 2.085 178.490 176.600 -0.326 0.000 1.107 168 K CA 0.801 56.970 56.287 -0.196 0.000 0.873 168 K CB -0.084 32.306 32.500 -0.184 0.000 1.270 168 K HN 0.040 nan 8.250 nan 0.000 0.456 169 V N 1.459 121.130 119.914 -0.405 0.000 2.944 169 V HA -0.260 3.860 4.120 -0.000 0.000 0.265 169 V C 2.329 178.303 176.094 -0.201 0.000 1.125 169 V CA 1.705 63.758 62.300 -0.411 0.000 1.145 169 V CB -1.937 29.704 31.823 -0.303 0.000 0.725 169 V HN 0.549 nan 8.190 nan 0.000 0.510 170 C N -0.353 118.867 119.300 -0.134 0.000 2.435 170 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 170 C C 2.418 177.385 174.990 -0.040 0.000 1.321 170 C CA 0.507 59.489 59.018 -0.059 0.000 1.752 170 C CB -1.754 25.965 27.740 -0.035 0.000 1.959 170 C HN 0.571 nan 8.230 nan 0.000 0.500 171 L N 0.826 122.001 121.223 -0.078 0.000 2.353 171 L HA -0.046 4.294 4.340 -0.000 0.000 0.220 171 L C 2.615 179.529 176.870 0.073 0.000 1.133 171 L CA 1.307 56.133 54.840 -0.023 0.000 0.798 171 L CB -0.662 41.355 42.059 -0.069 0.000 0.922 171 L HN 0.396 nan 8.230 nan 0.000 0.445 172 I N 0.074 120.669 120.570 0.041 0.000 2.830 172 I HA -0.124 4.046 4.170 -0.000 0.000 0.263 172 I C 2.464 178.746 176.117 0.277 0.000 1.230 172 I CA 0.911 62.297 61.300 0.145 0.000 1.480 172 I CB -0.579 37.448 38.000 0.044 0.000 1.095 172 I HN 0.252 nan 8.210 nan 0.000 0.455 173 G N -0.343 108.584 108.800 0.212 0.000 2.471 173 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 173 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 173 G C 1.241 176.396 174.900 0.425 0.000 1.125 173 G CA 1.035 46.288 45.100 0.256 0.000 0.775 173 G HN 0.517 nan 8.290 nan 0.000 0.548 174 C N -2.724 116.826 119.300 0.416 0.000 3.347 174 C HA 0.495 4.955 4.460 -0.000 0.000 0.136 174 C C 2.822 178.021 174.990 0.347 0.000 2.677 174 C CA 1.544 60.850 59.018 0.481 0.000 0.851 174 C CB -0.423 27.415 27.740 0.165 0.000 1.376 174 C HN 0.487 nan 8.230 nan 0.000 0.674 175 G N 1.319 110.230 108.800 0.184 0.000 2.833 175 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.226 175 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.226 175 G C 1.294 176.284 174.900 0.150 0.000 1.228 175 G CA 2.055 47.239 45.100 0.140 0.000 0.779 175 G HN 0.755 nan 8.290 nan 0.000 0.651 176 F N 2.051 121.998 119.950 -0.005 0.000 2.075 176 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 176 F C 3.083 178.842 175.800 -0.069 0.000 1.113 176 F CA 2.088 60.048 58.000 -0.066 0.000 1.218 176 F CB -0.657 38.248 39.000 -0.158 0.000 0.984 176 F HN 0.187 nan 8.300 nan 0.000 0.472 177 S N -0.188 115.394 115.700 -0.195 0.000 2.387 177 S HA -0.242 4.228 4.470 -0.000 0.000 0.230 177 S C 1.939 176.278 174.600 -0.434 0.000 1.035 177 S CA 1.851 59.783 58.200 -0.446 0.000 1.014 177 S CB -0.921 61.982 63.200 -0.494 0.000 0.836 177 S HN 0.536 nan 8.310 nan 0.000 0.466 178 T N 1.649 116.101 114.554 -0.170 0.000 2.652 178 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 178 T C 2.089 176.717 174.700 -0.120 0.000 1.039 178 T CA 1.465 63.535 62.100 -0.051 0.000 1.153 178 T CB -1.047 67.899 68.868 0.129 0.000 0.863 178 T HN 0.555 nan 8.240 nan 0.000 0.428 179 G N 0.142 108.859 108.800 -0.139 0.000 2.511 179 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 179 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 179 G C 1.372 176.114 174.900 -0.263 0.000 1.218 179 G CA 0.984 45.979 45.100 -0.174 0.000 0.788 179 G HN 0.497 nan 8.290 nan 0.000 0.560 180 Y N 2.044 121.993 120.300 -0.586 0.000 2.069 180 Y HA -0.170 4.380 4.550 -0.000 0.000 0.278 180 Y C 2.818 178.495 175.900 -0.371 0.000 1.175 180 Y CA 2.012 59.759 58.100 -0.588 0.000 1.134 180 Y CB -0.719 37.085 38.460 -1.093 0.000 0.965 180 Y HN 0.123 nan 8.280 nan 0.000 0.498 181 G N -0.567 108.010 108.800 -0.372 0.000 2.422 181 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 181 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 181 G C 1.836 176.611 174.900 -0.209 0.000 1.146 181 G CA 1.024 45.920 45.100 -0.340 0.000 0.769 181 G HN 0.671 nan 8.290 nan 0.000 0.547 182 A N 1.272 124.009 122.820 -0.139 0.000 1.873 182 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 182 A C 2.819 180.505 177.584 0.169 0.000 1.193 182 A CA 2.665 54.734 52.037 0.053 0.000 0.629 182 A CB -0.912 18.128 19.000 0.066 0.000 0.826 182 A HN 0.785 nan 8.150 nan 0.000 0.447 183 A N -1.058 121.684 122.820 -0.130 0.000 1.854 183 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 183 A C 2.268 179.803 177.584 -0.082 0.000 1.192 183 A CA 1.643 53.652 52.037 -0.046 0.000 0.611 183 A CB -0.973 17.827 19.000 -0.333 0.000 0.832 183 A HN 0.382 nan 8.150 nan 0.000 0.442 184 V N 0.260 120.012 119.914 -0.269 0.000 2.270 184 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 184 V C 2.582 178.559 176.094 -0.196 0.000 1.043 184 V CA 2.549 64.668 62.300 -0.301 0.000 1.014 184 V CB -0.515 30.948 31.823 -0.601 0.000 0.645 184 V HN 0.665 nan 8.190 nan 0.000 0.447 185 K N -0.156 120.126 120.400 -0.197 0.000 2.108 185 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 185 K C 2.130 178.709 176.600 -0.035 0.000 1.036 185 K CA 1.870 58.090 56.287 -0.111 0.000 0.965 185 K CB -0.820 31.601 32.500 -0.132 0.000 0.804 185 K HN 0.365 nan 8.250 nan 0.000 0.454 186 T N -0.435 114.116 114.554 -0.005 0.000 2.668 186 T HA -0.011 4.339 4.350 -0.000 0.000 0.262 186 T C 1.753 176.505 174.700 0.087 0.000 1.045 186 T CA 1.535 63.664 62.100 0.049 0.000 1.152 186 T CB -0.695 68.219 68.868 0.077 0.000 0.864 186 T HN 0.475 nan 8.240 nan 0.000 0.419 187 G N 0.251 109.142 108.800 0.150 0.000 2.494 187 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 187 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 187 G C 0.209 175.228 174.900 0.199 0.000 1.140 187 G CA -0.072 45.135 45.100 0.179 0.000 0.801 187 G HN 0.478 nan 8.290 nan 0.000 0.536 188 K N -0.282 120.174 120.400 0.093 0.000 3.619 188 K HA -0.135 4.185 4.320 -0.000 0.000 0.275 188 K C -0.287 176.284 176.600 -0.048 0.000 0.993 188 K CA -0.115 56.191 56.287 0.033 0.000 0.787 188 K CB -1.687 30.851 32.500 0.062 0.000 1.431 188 K HN 0.165 nan 8.250 nan 0.000 0.451 189 V N 1.928 121.666 119.914 -0.293 0.000 2.493 189 V HA -0.047 4.073 4.120 -0.000 0.000 0.292 189 V C 0.849 176.707 176.094 -0.392 0.000 1.016 189 V CA 0.362 62.181 62.300 -0.802 0.000 1.097 189 V CB 0.752 32.206 31.823 -0.614 0.000 0.947 189 V HN 0.216 nan 8.190 nan 0.000 0.479 190 K N 8.297 128.519 120.400 -0.297 0.000 2.218 190 K HA 0.326 4.646 4.320 -0.000 0.000 0.276 190 K C -2.303 174.262 176.600 -0.058 0.000 1.022 190 K CA -1.949 54.310 56.287 -0.047 0.000 0.946 190 K CB 0.614 33.178 32.500 0.107 0.000 1.000 190 K HN 0.364 nan 8.250 nan 0.000 0.468 191 P HA 0.031 nan 4.420 nan 0.000 0.263 191 P C 0.304 177.594 177.300 -0.017 0.000 1.195 191 P CA 0.511 63.592 63.100 -0.032 0.000 0.762 191 P CB 0.703 32.389 31.700 -0.024 0.000 0.799 192 G N 2.008 110.799 108.800 -0.015 0.000 2.194 192 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.236 192 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.236 192 G C 0.370 175.275 174.900 0.009 0.000 0.987 192 G CA -0.055 45.041 45.100 -0.007 0.000 0.635 192 G HN 0.577 nan 8.290 nan 0.000 0.520 193 S N 0.789 116.504 115.700 0.026 0.000 2.600 193 S HA 0.556 5.026 4.470 -0.000 0.000 0.265 193 S C 0.634 175.285 174.600 0.084 0.000 1.325 193 S CA 0.620 58.876 58.200 0.092 0.000 1.002 193 S CB 1.199 64.506 63.200 0.177 0.000 0.921 193 S HN 1.169 nan 8.310 nan 0.000 0.554 194 T N -0.781 113.850 114.554 0.129 0.000 2.770 194 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 194 T C -0.386 174.418 174.700 0.173 0.000 0.988 194 T CA -0.783 61.381 62.100 0.106 0.000 0.957 194 T CB -0.169 68.746 68.868 0.077 0.000 0.930 194 T HN 0.513 nan 8.240 nan 0.000 0.443 195 C N 2.759 122.148 119.300 0.148 0.000 2.435 195 C HA 0.867 5.327 4.460 -0.000 0.000 0.333 195 C C 0.340 175.418 174.990 0.147 0.000 1.202 195 C CA -0.835 58.313 59.018 0.216 0.000 1.830 195 C CB 1.179 29.059 27.740 0.233 0.000 2.326 195 C HN 0.923 nan 8.230 nan 0.000 0.507 196 V N 3.392 123.414 119.914 0.180 0.000 2.588 196 V HA 0.801 4.921 4.120 -0.000 0.000 0.304 196 V C -1.083 175.089 176.094 0.130 0.000 1.042 196 V CA -0.195 62.139 62.300 0.056 0.000 0.877 196 V CB 1.864 33.685 31.823 -0.003 0.000 0.996 196 V HN 0.710 nan 8.190 nan 0.000 0.425 197 V N 7.600 127.518 119.914 0.008 0.000 2.376 197 V HA 0.458 4.578 4.120 -0.000 0.000 0.287 197 V C -0.529 175.565 176.094 0.000 0.000 1.015 197 V CA -0.338 62.025 62.300 0.106 0.000 0.834 197 V CB 1.272 33.137 31.823 0.071 0.000 1.001 197 V HN 0.799 nan 8.190 nan 0.000 0.428 198 F N 3.688 123.716 119.950 0.130 0.000 2.464 198 F HA 0.615 5.142 4.527 -0.000 0.000 0.353 198 F C 1.075 176.925 175.800 0.083 0.000 1.191 198 F CA 0.356 58.414 58.000 0.097 0.000 1.147 198 F CB 0.852 39.906 39.000 0.090 0.000 1.294 198 F HN 0.715 nan 8.300 nan 0.000 0.583 199 G N 4.029 112.937 108.800 0.180 0.000 3.220 199 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.636 199 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.636 199 G C -0.949 174.013 174.900 0.103 0.000 1.226 199 G CA -1.148 44.032 45.100 0.133 0.000 1.177 199 G HN 0.543 nan 8.290 nan 0.000 0.527 200 L N 2.971 124.252 121.223 0.098 0.000 2.956 200 L HA 0.533 4.873 4.340 -0.000 0.000 0.232 200 L C 1.388 178.298 176.870 0.067 0.000 1.291 200 L CA 0.149 55.043 54.840 0.090 0.000 1.122 200 L CB 0.315 42.456 42.059 0.136 0.000 1.461 200 L HN 0.706 nan 8.230 nan 0.000 0.470 201 G N -0.750 108.084 108.800 0.057 0.000 2.782 201 G HA2 0.403 4.363 3.960 -0.000 0.000 0.201 201 G HA3 0.403 4.363 3.960 -0.000 0.000 0.201 201 G C 0.962 175.884 174.900 0.036 0.000 1.374 201 G CA 0.204 45.328 45.100 0.040 0.000 1.039 201 G HN 0.267 nan 8.290 nan 0.000 0.576 202 G N -1.060 107.756 108.800 0.026 0.000 2.440 202 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 202 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 202 G C 1.532 176.464 174.900 0.054 0.000 1.154 202 G CA 1.647 46.764 45.100 0.029 0.000 0.767 202 G HN 0.417 nan 8.290 nan 0.000 0.552 203 V N 1.271 121.218 119.914 0.056 0.000 2.535 203 V HA 0.073 4.193 4.120 -0.000 0.000 0.246 203 V C 3.094 179.210 176.094 0.037 0.000 1.045 203 V CA 1.435 63.769 62.300 0.057 0.000 1.058 203 V CB -0.814 31.050 31.823 0.069 0.000 0.689 203 V HN 0.414 nan 8.190 nan 0.000 0.461 204 G N 1.083 109.911 108.800 0.046 0.000 2.514 204 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 204 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 204 G C 1.525 176.435 174.900 0.015 0.000 1.198 204 G CA 1.339 46.461 45.100 0.036 0.000 0.780 204 G HN 0.474 nan 8.290 nan 0.000 0.565 205 L N 0.611 121.857 121.223 0.039 0.000 2.129 205 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 205 L C 2.998 179.907 176.870 0.064 0.000 1.087 205 L CA 1.284 56.152 54.840 0.046 0.000 0.757 205 L CB -0.527 41.565 42.059 0.055 0.000 0.896 205 L HN 0.165 nan 8.230 nan 0.000 0.434 206 S N -0.666 115.083 115.700 0.082 0.000 2.481 206 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 206 S C 1.996 176.585 174.600 -0.018 0.000 0.996 206 S CA 0.536 58.812 58.200 0.127 0.000 0.942 206 S CB 0.068 63.371 63.200 0.172 0.000 0.768 206 S HN 0.164 nan 8.310 nan 0.000 0.520 207 V N 1.663 121.513 119.914 -0.108 0.000 2.346 207 V HA -0.053 4.067 4.120 -0.000 0.000 0.244 207 V C 2.004 177.955 176.094 -0.239 0.000 1.037 207 V CA 1.221 63.343 62.300 -0.297 0.000 1.029 207 V CB -0.411 31.142 31.823 -0.450 0.000 0.663 207 V HN 0.456 nan 8.190 nan 0.000 0.454 208 I N -0.474 120.023 120.570 -0.121 0.000 2.208 208 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 208 I C 2.491 178.606 176.117 -0.002 0.000 1.097 208 I CA 1.874 63.139 61.300 -0.059 0.000 1.363 208 I CB -0.242 37.748 38.000 -0.016 0.000 1.051 208 I HN 0.312 nan 8.210 nan 0.000 0.413 209 M N -0.056 119.581 119.600 0.061 0.000 2.159 209 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 209 M C 2.334 178.738 176.300 0.174 0.000 1.063 209 M CA 2.005 57.397 55.300 0.155 0.000 1.110 209 M CB -0.820 31.950 32.600 0.284 0.000 1.374 209 M HN 0.346 nan 8.290 nan 0.000 0.411 210 G N -0.351 108.515 108.800 0.111 0.000 2.404 210 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 210 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 210 G C 1.523 176.396 174.900 -0.045 0.000 1.174 210 G CA 0.941 46.073 45.100 0.054 0.000 0.780 210 G HN 0.458 nan 8.290 nan 0.000 0.537 211 C N 0.227 119.464 119.300 -0.106 0.000 2.393 211 C HA -0.038 4.422 4.460 -0.000 0.000 0.276 211 C C 2.742 177.706 174.990 -0.043 0.000 1.215 211 C CA 1.352 60.313 59.018 -0.096 0.000 1.743 211 C CB -0.735 26.955 27.740 -0.084 0.000 2.044 211 C HN 0.556 nan 8.230 nan 0.000 0.464 212 K N 0.581 120.978 120.400 -0.006 0.000 2.209 212 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 212 K C 2.256 178.873 176.600 0.027 0.000 1.048 212 K CA 1.511 57.806 56.287 0.012 0.000 0.940 212 K CB -0.240 32.277 32.500 0.028 0.000 0.729 212 K HN 0.450 nan 8.250 nan 0.000 0.451 213 S N -0.376 115.361 115.700 0.062 0.000 2.387 213 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 213 S C 1.914 176.532 174.600 0.030 0.000 1.026 213 S CA 0.985 59.238 58.200 0.088 0.000 0.972 213 S CB -0.191 63.146 63.200 0.228 0.000 0.814 213 S HN 0.445 nan 8.310 nan 0.000 0.477 214 A N 0.190 123.000 122.820 -0.016 0.000 1.930 214 A HA 0.381 4.701 4.320 -0.000 0.000 0.217 214 A C 1.704 179.262 177.584 -0.044 0.000 1.175 214 A CA 1.354 53.359 52.037 -0.054 0.000 0.627 214 A CB -0.983 17.950 19.000 -0.111 0.000 0.815 214 A HN 1.460 nan 8.150 nan 0.000 0.443 215 G N -2.518 106.260 108.800 -0.037 0.000 2.157 215 G HA2 0.297 4.257 3.960 -0.000 0.000 0.118 215 G HA3 0.297 4.257 3.960 -0.000 0.000 0.118 215 G C 0.131 175.011 174.900 -0.033 0.000 1.032 215 G CA -0.005 45.078 45.100 -0.028 0.000 0.697 215 G HN 1.392 nan 8.290 nan 0.000 0.495 216 A N 0.790 123.586 122.820 -0.040 0.000 2.491 216 A HA 0.654 4.974 4.320 -0.000 0.000 0.261 216 A C 1.756 179.333 177.584 -0.012 0.000 1.101 216 A CA 1.167 53.186 52.037 -0.031 0.000 0.772 216 A CB 0.308 19.290 19.000 -0.030 0.000 1.043 216 A HN 1.719 nan 8.150 nan 0.000 0.501 217 S N 3.417 119.115 115.700 -0.004 0.000 2.338 217 S HA -0.054 4.416 4.470 -0.000 0.000 0.218 217 S C 0.986 175.586 174.600 -0.001 0.000 1.032 217 S CA 0.883 59.082 58.200 -0.003 0.000 0.999 217 S CB -0.108 63.091 63.200 -0.001 0.000 0.905 217 S HN 0.723 nan 8.310 nan 0.000 0.439 218 R N 0.394 120.898 120.500 0.007 0.000 2.445 218 R HA 0.666 5.006 4.340 -0.000 0.000 0.308 218 R C -1.312 174.995 176.300 0.011 0.000 0.961 218 R CA -0.391 55.712 56.100 0.005 0.000 0.862 218 R CB 1.441 31.745 30.300 0.006 0.000 1.144 218 R HN 0.362 nan 8.270 nan 0.000 0.447 219 I N 5.635 126.203 120.570 -0.004 0.000 2.563 219 I HA 0.294 4.464 4.170 -0.000 0.000 0.276 219 I C -0.403 175.694 176.117 -0.033 0.000 1.074 219 I CA -0.374 60.924 61.300 -0.004 0.000 1.124 219 I CB 1.302 39.297 38.000 -0.009 0.000 1.225 219 I HN 0.421 nan 8.210 nan 0.000 0.482 220 I N 4.471 125.017 120.570 -0.041 0.000 2.395 220 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 220 I C 0.881 176.925 176.117 -0.122 0.000 1.023 220 I CA -0.265 60.978 61.300 -0.095 0.000 1.350 220 I CB 1.324 39.263 38.000 -0.102 0.000 1.409 220 I HN 0.518 nan 8.210 nan 0.000 0.507 221 G N 6.938 115.640 108.800 -0.163 0.000 2.415 221 G HA2 0.754 4.714 3.960 -0.000 0.000 0.327 221 G HA3 0.754 4.714 3.960 -0.000 0.000 0.327 221 G C -0.728 174.051 174.900 -0.203 0.000 1.182 221 G CA -0.504 44.508 45.100 -0.148 0.000 0.924 221 G HN 0.493 nan 8.290 nan 0.000 0.470 222 I N 1.139 121.604 120.570 -0.176 0.000 2.646 222 I HA 0.589 4.759 4.170 -0.000 0.000 0.299 222 I C -0.994 175.172 176.117 0.082 0.000 1.036 222 I CA -0.774 60.447 61.300 -0.132 0.000 1.074 222 I CB 2.610 40.363 38.000 -0.412 0.000 1.258 222 I HN 0.363 nan 8.210 nan 0.000 0.430 223 D N 2.952 123.487 120.400 0.224 0.000 2.884 223 D HA 0.119 4.759 4.640 -0.000 0.000 0.255 223 D C -0.545 175.867 176.300 0.187 0.000 1.142 223 D CA -0.500 53.633 54.000 0.221 0.000 0.726 223 D CB 1.945 42.898 40.800 0.255 0.000 1.436 223 D HN 0.270 nan 8.370 nan 0.000 0.441 224 L N 1.913 123.191 121.223 0.091 0.000 2.270 224 L HA 0.123 4.463 4.340 -0.000 0.000 0.210 224 L C 0.979 177.809 176.870 -0.067 0.000 1.104 224 L CA 0.877 55.743 54.840 0.044 0.000 0.804 224 L CB -0.469 41.625 42.059 0.058 0.000 0.937 224 L HN 0.334 nan 8.230 nan 0.000 0.450 225 N N 0.194 118.822 118.700 -0.119 0.000 2.482 225 N HA 0.007 4.747 4.740 -0.000 0.000 0.242 225 N C 0.889 176.081 175.510 -0.530 0.000 1.100 225 N CA 0.225 53.147 53.050 -0.215 0.000 0.946 225 N CB 0.512 38.930 38.487 -0.116 0.000 1.227 225 N HN 0.111 nan 8.380 nan 0.000 0.508 226 K N 1.512 121.522 120.400 -0.651 0.000 2.113 226 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 226 K C 0.602 176.757 176.600 -0.741 0.000 1.047 226 K CA 1.440 57.070 56.287 -1.095 0.000 0.928 226 K CB 0.156 32.381 32.500 -0.459 0.000 0.716 226 K HN 0.520 nan 8.250 nan 0.000 0.446 227 D N 0.872 121.060 120.400 -0.353 0.000 2.309 227 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 227 D C 1.484 177.721 176.300 -0.105 0.000 0.968 227 D CA 0.877 54.779 54.000 -0.163 0.000 0.882 227 D CB 0.080 40.823 40.800 -0.095 0.000 0.918 227 D HN 0.132 nan 8.370 nan 0.000 0.503 228 K N 0.337 120.647 120.400 -0.150 0.000 2.228 228 K HA -0.026 4.293 4.320 -0.000 0.000 0.202 228 K C 1.894 178.592 176.600 0.163 0.000 1.051 228 K CA 0.046 56.334 56.287 0.001 0.000 0.960 228 K CB -0.530 31.981 32.500 0.018 0.000 0.743 228 K HN 0.123 nan 8.250 nan 0.000 0.458 229 F N 2.141 122.092 119.950 0.003 0.000 2.025 229 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 229 F C 2.571 178.370 175.800 -0.001 0.000 1.171 229 F CA 1.726 59.726 58.000 -0.001 0.000 1.204 229 F CB -1.534 37.466 39.000 -0.000 0.000 0.948 229 F HN 0.141 nan 8.300 nan 0.000 0.512 230 E N 0.767 121.100 120.200 0.222 0.000 2.169 230 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 230 E C 2.009 178.655 176.600 0.076 0.000 1.016 230 E CA 2.026 58.492 56.400 0.111 0.000 0.817 230 E CB -0.338 29.409 29.700 0.079 0.000 0.736 230 E HN 0.218 nan 8.360 nan 0.000 0.462 231 K N 0.110 120.555 120.400 0.075 0.000 2.026 231 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 231 K C 1.956 178.587 176.600 0.051 0.000 1.048 231 K CA 1.754 58.070 56.287 0.048 0.000 0.929 231 K CB -0.877 31.644 32.500 0.036 0.000 0.713 231 K HN 0.170 nan 8.250 nan 0.000 0.439 232 A N 0.678 123.542 122.820 0.073 0.000 1.865 232 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 232 A C 2.269 179.871 177.584 0.030 0.000 1.191 232 A CA 2.264 54.334 52.037 0.055 0.000 0.623 232 A CB -0.636 18.404 19.000 0.068 0.000 0.826 232 A HN 0.440 nan 8.150 nan 0.000 0.444 233 M N -0.535 119.081 119.600 0.027 0.000 2.279 233 M HA -0.136 4.343 4.480 -0.000 0.000 0.264 233 M C 2.402 178.710 176.300 0.014 0.000 1.062 233 M CA 1.223 56.528 55.300 0.008 0.000 1.099 233 M CB -0.361 32.240 32.600 0.002 0.000 1.394 233 M HN 0.504 nan 8.290 nan 0.000 0.426 234 A N -0.514 122.319 122.820 0.022 0.000 1.898 234 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 234 A C 2.222 179.818 177.584 0.019 0.000 1.181 234 A CA 1.376 53.423 52.037 0.018 0.000 0.620 234 A CB -0.812 18.199 19.000 0.018 0.000 0.819 234 A HN 0.286 nan 8.150 nan 0.000 0.442 235 V N -1.396 118.534 119.914 0.026 0.000 2.809 235 V HA 0.176 4.296 4.120 -0.000 0.000 0.256 235 V C 1.781 177.895 176.094 0.034 0.000 1.080 235 V CA 1.901 64.222 62.300 0.036 0.000 1.102 235 V CB 0.343 32.193 31.823 0.046 0.000 0.705 235 V HN 0.953 nan 8.190 nan 0.000 0.475 236 G N -1.625 107.188 108.800 0.020 0.000 3.254 236 G HA2 0.032 3.992 3.960 -0.000 0.000 0.219 236 G HA3 0.032 3.992 3.960 -0.000 0.000 0.219 236 G C 0.317 175.216 174.900 -0.002 0.000 0.964 236 G CA -0.021 45.087 45.100 0.013 0.000 0.823 236 G HN 0.780 nan 8.290 nan 0.000 0.579 237 A N 1.231 124.047 122.820 -0.008 0.000 2.520 237 A HA 0.531 4.851 4.320 -0.000 0.000 0.245 237 A C 1.600 179.162 177.584 -0.036 0.000 1.072 237 A CA 1.642 53.662 52.037 -0.029 0.000 0.761 237 A CB 0.248 19.222 19.000 -0.044 0.000 1.004 237 A HN 1.293 nan 8.150 nan 0.000 0.499 238 T N -0.802 113.727 114.554 -0.041 0.000 3.060 238 T HA 0.309 4.659 4.350 -0.000 0.000 0.249 238 T C 0.280 174.944 174.700 -0.061 0.000 1.079 238 T CA 0.693 62.770 62.100 -0.040 0.000 1.013 238 T CB -0.161 68.691 68.868 -0.028 0.000 0.975 238 T HN 0.830 nan 8.240 nan 0.000 0.518 239 E N -0.926 119.219 120.200 -0.093 0.000 2.431 239 E HA 0.455 4.805 4.350 -0.000 0.000 0.287 239 E C -2.014 174.455 176.600 -0.217 0.000 1.032 239 E CA -0.921 55.401 56.400 -0.131 0.000 0.839 239 E CB 1.495 31.135 29.700 -0.099 0.000 1.218 239 E HN 0.251 nan 8.360 nan 0.000 0.424 240 C N 3.687 122.782 119.300 -0.341 0.000 2.634 240 C HA 0.837 5.297 4.460 -0.000 0.000 0.313 240 C C -0.533 174.094 174.990 -0.604 0.000 1.198 240 C CA -0.573 58.072 59.018 -0.622 0.000 1.605 240 C CB 0.918 27.975 27.740 -1.139 0.000 2.196 240 C HN 0.721 nan 8.230 nan 0.000 0.486 241 I N 1.250 121.504 120.570 -0.526 0.000 3.006 241 I HA 0.670 4.840 4.170 -0.000 0.000 0.306 241 I C -0.914 175.216 176.117 0.022 0.000 1.250 241 I CA 0.175 61.347 61.300 -0.213 0.000 0.996 241 I CB 2.183 40.111 38.000 -0.120 0.000 1.261 241 I HN 0.655 nan 8.210 nan 0.000 0.442 242 S N 5.227 121.034 115.700 0.179 0.000 2.502 242 S HA 0.584 5.054 4.470 -0.000 0.000 0.304 242 S C -2.252 172.431 174.600 0.137 0.000 1.097 242 S CA -1.509 56.840 58.200 0.247 0.000 1.045 242 S CB 1.832 65.201 63.200 0.283 0.000 1.019 242 S HN 0.506 nan 8.310 nan 0.000 0.481 243 P HA -0.094 nan 4.420 nan 0.000 0.220 243 P C 0.906 178.266 177.300 0.100 0.000 1.144 243 P CA 0.941 64.114 63.100 0.122 0.000 0.800 243 P CB 0.176 31.968 31.700 0.153 0.000 0.772 244 K N -0.646 119.813 120.400 0.098 0.000 2.155 244 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 244 K C 1.312 177.953 176.600 0.069 0.000 1.052 244 K CA 0.991 57.325 56.287 0.078 0.000 0.948 244 K CB -0.986 31.556 32.500 0.071 0.000 0.728 244 K HN 0.233 nan 8.250 nan 0.000 0.448 245 D N 1.223 121.669 120.400 0.077 0.000 2.351 245 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 245 D C 0.016 176.346 176.300 0.051 0.000 0.968 245 D CA 0.630 54.669 54.000 0.065 0.000 0.899 245 D CB 0.197 41.040 40.800 0.071 0.000 0.907 245 D HN 0.062 nan 8.370 nan 0.000 0.514 246 S N -1.373 114.358 115.700 0.052 0.000 2.542 246 S HA 0.377 4.847 4.470 -0.000 0.000 0.293 246 S C 0.825 175.453 174.600 0.045 0.000 1.089 246 S CA -0.785 57.441 58.200 0.044 0.000 0.961 246 S CB 2.346 65.573 63.200 0.045 0.000 1.062 246 S HN -0.111 nan 8.310 nan 0.000 0.483 247 T N 0.670 115.247 114.554 0.038 0.000 3.037 247 T HA 0.096 4.446 4.350 -0.000 0.000 0.251 247 T C 0.535 175.257 174.700 0.037 0.000 1.079 247 T CA 0.285 62.407 62.100 0.037 0.000 1.067 247 T CB -0.144 68.742 68.868 0.030 0.000 0.948 247 T HN 0.706 nan 8.240 nan 0.000 0.496 248 K N 1.723 122.145 120.400 0.036 0.000 2.110 248 K HA 0.517 4.837 4.320 -0.000 0.000 0.263 248 K C -3.167 173.459 176.600 0.043 0.000 0.975 248 K CA -2.233 54.075 56.287 0.035 0.000 0.895 248 K CB 0.352 32.870 32.500 0.030 0.000 1.060 248 K HN -0.254 nan 8.250 nan 0.000 0.448 249 P HA -0.142 nan 4.420 nan 0.000 0.257 249 P C 0.375 177.713 177.300 0.064 0.000 1.153 249 P CA 0.124 63.254 63.100 0.051 0.000 0.762 249 P CB 0.133 31.856 31.700 0.039 0.000 0.743 250 I N 4.326 124.950 120.570 0.090 0.000 2.502 250 I HA -0.294 3.876 4.170 -0.000 0.000 0.258 250 I C 1.775 177.966 176.117 0.123 0.000 1.172 250 I CA 2.023 63.395 61.300 0.119 0.000 1.430 250 I CB -0.485 37.631 38.000 0.193 0.000 1.086 250 I HN 0.341 nan 8.210 nan 0.000 0.440 251 S N -0.239 115.521 115.700 0.100 0.000 2.355 251 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 251 S C 1.844 176.478 174.600 0.057 0.000 1.031 251 S CA 1.084 59.333 58.200 0.081 0.000 0.993 251 S CB -0.827 62.398 63.200 0.041 0.000 0.859 251 S HN 0.629 nan 8.310 nan 0.000 0.453 252 E N 1.271 121.498 120.200 0.044 0.000 2.038 252 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 252 E C 2.236 178.857 176.600 0.034 0.000 1.000 252 E CA 1.415 57.834 56.400 0.033 0.000 0.803 252 E CB -0.665 29.052 29.700 0.028 0.000 0.750 252 E HN 0.350 nan 8.360 nan 0.000 0.448 253 V N 1.758 121.696 119.914 0.039 0.000 2.250 253 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 253 V C 2.390 178.500 176.094 0.026 0.000 1.060 253 V CA 1.803 64.121 62.300 0.031 0.000 1.030 253 V CB -0.521 31.323 31.823 0.035 0.000 0.643 253 V HN 0.262 nan 8.190 nan 0.000 0.445 254 L N -0.153 121.092 121.223 0.036 0.000 2.141 254 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 254 L C 2.695 179.586 176.870 0.034 0.000 1.094 254 L CA 1.605 56.462 54.840 0.030 0.000 0.763 254 L CB -0.644 41.443 42.059 0.046 0.000 0.908 254 L HN 0.443 nan 8.230 nan 0.000 0.437 255 S N 0.148 115.871 115.700 0.039 0.000 2.343 255 S HA -0.222 4.248 4.470 -0.000 0.000 0.219 255 S C 1.803 176.420 174.600 0.028 0.000 1.033 255 S CA 1.641 59.865 58.200 0.039 0.000 1.014 255 S CB -0.124 63.098 63.200 0.035 0.000 0.915 255 S HN 0.455 nan 8.310 nan 0.000 0.435 256 E N 1.300 121.513 120.200 0.023 0.000 2.021 256 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 256 E C 2.321 178.928 176.600 0.012 0.000 1.015 256 E CA 1.956 58.366 56.400 0.016 0.000 0.824 256 E CB -0.432 29.277 29.700 0.015 0.000 0.762 256 E HN 0.853 nan 8.360 nan 0.000 0.454 257 M N 0.443 120.049 119.600 0.009 0.000 2.446 257 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 257 M C 1.949 178.252 176.300 0.004 0.000 1.066 257 M CA 1.993 57.294 55.300 0.002 0.000 1.087 257 M CB -0.485 32.112 32.600 -0.006 0.000 1.406 257 M HN 0.032 nan 8.290 nan 0.000 0.459 258 T N -3.492 111.069 114.554 0.012 0.000 3.014 258 T HA 0.458 4.808 4.350 -0.000 0.000 0.250 258 T C 1.315 176.024 174.700 0.015 0.000 1.060 258 T CA 0.331 62.441 62.100 0.016 0.000 1.040 258 T CB 0.068 68.954 68.868 0.029 0.000 0.971 258 T HN 0.783 nan 8.240 nan 0.000 0.497 259 G N 2.371 111.180 108.800 0.015 0.000 2.341 259 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.278 259 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.278 259 G C 0.057 174.966 174.900 0.015 0.000 1.111 259 G CA 0.040 45.148 45.100 0.013 0.000 0.982 259 G HN 0.820 nan 8.290 nan 0.000 0.502 260 N N -0.836 117.880 118.700 0.027 0.000 2.702 260 N HA -0.219 4.521 4.740 -0.000 0.000 0.261 260 N C 0.614 176.128 175.510 0.007 0.000 0.965 260 N CA 1.508 54.584 53.050 0.044 0.000 0.795 260 N CB -0.562 37.958 38.487 0.056 0.000 0.909 260 N HN 0.811 nan 8.380 nan 0.000 0.546 261 N N -0.329 118.390 118.700 0.032 0.000 2.387 261 N HA 0.082 4.822 4.740 -0.000 0.000 0.259 261 N C -1.022 174.553 175.510 0.108 0.000 1.369 261 N CA -0.202 52.878 53.050 0.050 0.000 0.867 261 N CB 0.518 39.017 38.487 0.019 0.000 1.341 261 N HN 0.152 nan 8.380 nan 0.000 0.495 262 V N 0.549 120.538 119.914 0.125 0.000 2.390 262 V HA 0.472 4.592 4.120 -0.000 0.000 0.260 262 V C 1.188 177.383 176.094 0.168 0.000 1.043 262 V CA 0.578 62.958 62.300 0.133 0.000 1.047 262 V CB 0.114 32.003 31.823 0.110 0.000 1.066 262 V HN 0.323 nan 8.190 nan 0.000 0.481 263 G N 5.859 114.750 108.800 0.151 0.000 2.662 263 G HA2 0.108 4.068 3.960 -0.000 0.000 0.212 263 G HA3 0.108 4.068 3.960 -0.000 0.000 0.212 263 G C 0.002 174.720 174.900 -0.303 0.000 1.141 263 G CA 0.132 45.234 45.100 0.003 0.000 0.797 263 G HN 0.648 nan 8.290 nan 0.000 0.531 264 Y N -0.964 119.367 120.300 0.052 0.000 2.492 264 Y HA 0.637 5.187 4.550 -0.000 0.000 0.346 264 Y C -0.231 175.663 175.900 -0.011 0.000 0.997 264 Y CA -0.938 57.142 58.100 -0.032 0.000 1.025 264 Y CB 2.437 40.907 38.460 0.017 0.000 1.263 264 Y HN -0.106 nan 8.280 nan 0.000 0.454 265 T N 3.154 117.698 114.554 -0.016 0.000 2.933 265 T HA 0.737 5.087 4.350 -0.000 0.000 0.305 265 T C -1.939 172.708 174.700 -0.088 0.000 1.092 265 T CA -0.590 61.572 62.100 0.102 0.000 1.008 265 T CB 0.461 69.417 68.868 0.146 0.000 1.102 265 T HN 0.352 nan 8.240 nan 0.000 0.469 266 F N 2.656 122.756 119.950 0.250 0.000 2.518 266 F HA 0.453 4.980 4.527 -0.000 0.000 0.323 266 F C 0.307 176.266 175.800 0.265 0.000 1.129 266 F CA -0.944 57.184 58.000 0.213 0.000 0.920 266 F CB 1.930 41.021 39.000 0.152 0.000 1.160 266 F HN 0.353 nan 8.300 nan 0.000 0.440 267 E N 3.657 124.069 120.200 0.354 0.000 2.046 267 E HA 0.333 4.683 4.350 -0.000 0.000 0.279 267 E C -1.096 175.647 176.600 0.238 0.000 0.989 267 E CA -0.166 56.390 56.400 0.261 0.000 0.798 267 E CB 1.328 31.108 29.700 0.134 0.000 1.086 267 E HN 0.453 nan 8.360 nan 0.000 0.399 268 V N 7.340 127.395 119.914 0.235 0.000 2.294 268 V HA 0.297 4.416 4.120 -0.000 0.000 0.258 268 V C 0.688 176.858 176.094 0.126 0.000 1.080 268 V CA -0.022 62.381 62.300 0.172 0.000 1.128 268 V CB -0.336 31.578 31.823 0.151 0.000 1.323 268 V HN 0.639 nan 8.190 nan 0.000 0.498 269 I N 0.590 121.218 120.570 0.096 0.000 3.639 269 I HA 0.514 4.684 4.170 -0.000 0.000 0.265 269 I C 1.489 177.646 176.117 0.066 0.000 1.087 269 I CA 0.509 61.816 61.300 0.011 0.000 1.427 269 I CB 0.668 38.581 38.000 -0.144 0.000 1.824 269 I HN 0.473 nan 8.210 nan 0.000 0.391 270 G N 1.616 110.471 108.800 0.091 0.000 2.155 270 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.135 270 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.135 270 G C -0.562 174.551 174.900 0.355 0.000 1.023 270 G CA -0.609 44.606 45.100 0.192 0.000 0.688 270 G HN 0.320 nan 8.290 nan 0.000 0.499 271 H N -0.399 118.705 119.070 0.057 0.000 2.529 271 H HA 0.613 5.169 4.556 -0.000 0.000 0.348 271 H C 1.698 177.044 175.328 0.030 0.000 1.152 271 H CA -0.878 55.195 56.048 0.042 0.000 1.202 271 H CB 1.445 31.240 29.762 0.055 0.000 1.562 271 H HN 0.016 nan 8.280 nan 0.000 0.515 272 L N 0.561 121.863 121.223 0.132 0.000 2.017 272 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 272 L C 2.305 179.230 176.870 0.092 0.000 1.073 272 L CA 1.547 56.440 54.840 0.088 0.000 0.745 272 L CB -0.278 41.816 42.059 0.057 0.000 0.894 272 L HN 0.716 nan 8.230 nan 0.000 0.432 273 E N 0.453 120.710 120.200 0.095 0.000 2.058 273 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 273 E C 1.954 178.573 176.600 0.031 0.000 0.997 273 E CA 2.061 58.504 56.400 0.071 0.000 0.801 273 E CB -0.859 28.890 29.700 0.081 0.000 0.746 273 E HN 0.577 nan 8.360 nan 0.000 0.450 274 T N -0.756 113.829 114.554 0.052 0.000 2.881 274 T HA -0.117 4.232 4.350 -0.000 0.000 0.270 274 T C 1.976 176.567 174.700 -0.182 0.000 1.068 274 T CA 1.349 63.402 62.100 -0.079 0.000 1.131 274 T CB -0.251 68.602 68.868 -0.024 0.000 0.871 274 T HN 0.082 nan 8.240 nan 0.000 0.479 275 M N 0.240 119.825 119.600 -0.026 0.000 2.200 275 M HA 0.169 4.648 4.480 -0.000 0.000 0.265 275 M C 2.168 178.484 176.300 0.028 0.000 1.066 275 M CA 1.386 56.715 55.300 0.048 0.000 1.127 275 M CB -0.315 32.376 32.600 0.151 0.000 1.379 275 M HN 0.254 nan 8.290 nan 0.000 0.420 276 I N -0.243 120.330 120.570 0.005 0.000 2.179 276 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 276 I C 1.891 177.897 176.117 -0.186 0.000 1.088 276 I CA 1.116 62.380 61.300 -0.060 0.000 1.357 276 I CB -0.614 37.396 38.000 0.017 0.000 1.051 276 I HN 0.237 nan 8.210 nan 0.000 0.409 277 D N 1.124 121.398 120.400 -0.210 0.000 2.104 277 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 277 D C 2.261 178.297 176.300 -0.439 0.000 0.994 277 D CA 1.736 55.568 54.000 -0.281 0.000 0.830 277 D CB -0.174 40.446 40.800 -0.299 0.000 0.959 277 D HN 0.339 nan 8.370 nan 0.000 0.452 278 A N 0.624 123.021 122.820 -0.705 0.000 1.908 278 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 278 A C 2.219 179.639 177.584 -0.273 0.000 1.181 278 A CA 1.370 53.080 52.037 -0.545 0.000 0.627 278 A CB -0.758 18.011 19.000 -0.385 0.000 0.818 278 A HN 0.293 nan 8.150 nan 0.000 0.445 279 L N -0.552 120.421 121.223 -0.416 0.000 2.056 279 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 279 L C 2.612 179.254 176.870 -0.379 0.000 1.078 279 L CA 2.128 56.609 54.840 -0.599 0.000 0.749 279 L CB -0.639 40.693 42.059 -1.212 0.000 0.901 279 L HN 0.306 nan 8.230 nan 0.000 0.433 280 A N -1.021 121.631 122.820 -0.280 0.000 2.015 280 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 280 A C 2.127 179.661 177.584 -0.083 0.000 1.163 280 A CA 1.416 53.358 52.037 -0.159 0.000 0.646 280 A CB -0.846 18.091 19.000 -0.104 0.000 0.806 280 A HN 0.623 nan 8.150 nan 0.000 0.448 281 S N -1.208 114.471 115.700 -0.034 0.000 2.660 281 S HA 0.227 4.697 4.470 -0.000 0.000 0.227 281 S C 0.524 175.155 174.600 0.052 0.000 0.948 281 S CA -0.097 58.138 58.200 0.059 0.000 0.948 281 S CB -1.579 61.742 63.200 0.203 0.000 0.779 281 S HN 0.852 nan 8.310 nan 0.000 0.487 282 C N 1.366 120.650 119.300 -0.027 0.000 2.399 282 C HA 0.541 5.001 4.460 -0.000 0.000 0.348 282 C C 0.509 175.475 174.990 -0.040 0.000 1.183 282 C CA -1.079 57.927 59.018 -0.021 0.000 2.023 282 C CB 0.271 27.959 27.740 -0.087 0.000 2.361 282 C HN 0.627 nan 8.230 nan 0.000 0.521 283 H N 3.875 122.883 119.070 -0.102 0.000 3.107 283 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 283 H C 1.437 176.595 175.328 -0.284 0.000 0.981 283 H CA 1.010 56.926 56.048 -0.220 0.000 1.443 283 H CB 0.813 30.358 29.762 -0.361 0.000 1.479 283 H HN 0.982 nan 8.280 nan 0.000 0.564 284 M N 3.085 122.225 119.600 -0.767 0.000 2.703 284 M HA -0.163 4.317 4.480 -0.000 0.000 0.253 284 M C 0.538 176.477 176.300 -0.600 0.000 1.060 284 M CA 1.690 56.633 55.300 -0.594 0.000 1.059 284 M CB -0.093 32.231 32.600 -0.461 0.000 1.399 284 M HN 0.552 nan 8.290 nan 0.000 0.526 285 N N -0.624 117.593 118.700 -0.805 0.000 2.372 285 N HA -0.004 4.736 4.740 -0.000 0.000 0.242 285 N C 0.724 176.122 175.510 -0.187 0.000 1.124 285 N CA 0.416 53.202 53.050 -0.439 0.000 0.824 285 N CB 0.494 38.749 38.487 -0.387 0.000 1.468 285 N HN 0.580 nan 8.380 nan 0.000 0.470 286 Y N -0.386 119.940 120.300 0.042 0.000 2.471 286 Y HA 0.561 5.111 4.550 -0.000 0.000 0.249 286 Y C 0.723 176.566 175.900 -0.094 0.000 1.116 286 Y CA -0.935 57.168 58.100 0.004 0.000 1.240 286 Y CB -0.780 37.701 38.460 0.035 0.000 1.251 286 Y HN -0.177 nan 8.280 nan 0.000 0.527 287 G N 1.035 109.910 108.800 0.125 0.000 2.491 287 G HA2 0.403 4.363 3.960 -0.000 0.000 0.242 287 G HA3 0.403 4.363 3.960 -0.000 0.000 0.242 287 G C -0.638 174.178 174.900 -0.140 0.000 1.266 287 G CA -0.008 45.087 45.100 -0.008 0.000 0.844 287 G HN 0.198 nan 8.290 nan 0.000 0.571 288 T N 0.542 114.951 114.554 -0.242 0.000 2.792 288 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 288 T C -0.205 174.386 174.700 -0.182 0.000 0.990 288 T CA -0.220 61.762 62.100 -0.196 0.000 0.960 288 T CB 1.480 70.220 68.868 -0.213 0.000 0.939 288 T HN 0.456 nan 8.240 nan 0.000 0.439 289 S N 2.748 118.367 115.700 -0.134 0.000 2.474 289 S HA 0.619 5.089 4.470 -0.000 0.000 0.321 289 S C -0.564 174.067 174.600 0.051 0.000 1.080 289 S CA -0.572 57.558 58.200 -0.116 0.000 1.106 289 S CB 0.388 63.418 63.200 -0.284 0.000 0.984 289 S HN 0.481 nan 8.310 nan 0.000 0.464 290 V N 5.935 125.808 119.914 -0.067 0.000 2.384 290 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 290 V C -0.196 175.987 176.094 0.149 0.000 1.020 290 V CA -0.787 61.531 62.300 0.031 0.000 0.850 290 V CB 1.685 33.460 31.823 -0.081 0.000 0.987 290 V HN 0.692 nan 8.190 nan 0.000 0.436 291 V N 6.288 126.296 119.914 0.158 0.000 2.408 291 V HA 0.164 4.284 4.120 -0.000 0.000 0.267 291 V C 0.812 176.985 176.094 0.131 0.000 1.047 291 V CA 0.112 62.493 62.300 0.135 0.000 0.937 291 V CB 1.125 32.965 31.823 0.028 0.000 0.999 291 V HN 0.745 nan 8.190 nan 0.000 0.472 292 V N 3.786 123.801 119.914 0.169 0.000 3.048 292 V HA 0.257 4.377 4.120 -0.000 0.000 0.241 292 V C 1.546 177.723 176.094 0.138 0.000 1.129 292 V CA 0.807 63.205 62.300 0.163 0.000 1.128 292 V CB -0.235 31.703 31.823 0.193 0.000 0.849 292 V HN 0.869 nan 8.190 nan 0.000 0.475 293 G N 1.117 109.999 108.800 0.137 0.000 2.398 293 G HA2 0.366 4.326 3.960 -0.000 0.000 0.246 293 G HA3 0.366 4.326 3.960 -0.000 0.000 0.246 293 G C -0.313 174.654 174.900 0.111 0.000 1.289 293 G CA -0.021 45.160 45.100 0.135 0.000 0.869 293 G HN 0.126 nan 8.290 nan 0.000 0.543 294 V N 5.740 125.730 119.914 0.126 0.000 2.470 294 V HA 0.165 4.285 4.120 -0.000 0.000 0.276 294 V C -1.232 174.876 176.094 0.023 0.000 1.040 294 V CA -1.193 61.152 62.300 0.074 0.000 1.008 294 V CB 0.990 32.872 31.823 0.099 0.000 0.990 294 V HN 0.693 nan 8.190 nan 0.000 0.477 295 P HA 0.252 nan 4.420 nan 0.000 0.272 295 P C -2.555 174.711 177.300 -0.056 0.000 1.223 295 P CA -1.326 61.765 63.100 -0.015 0.000 0.784 295 P CB 0.125 31.808 31.700 -0.028 0.000 0.923 296 P HA 0.014 nan 4.420 nan 0.000 0.274 296 P C 0.139 177.405 177.300 -0.056 0.000 1.231 296 P CA -0.058 62.987 63.100 -0.093 0.000 0.790 296 P CB 0.274 31.926 31.700 -0.081 0.000 0.951 297 S N 0.945 116.616 115.700 -0.048 0.000 2.561 297 S HA 0.160 4.630 4.470 -0.000 0.000 0.294 297 S C 0.843 175.432 174.600 -0.019 0.000 1.294 297 S CA 0.027 58.212 58.200 -0.025 0.000 1.055 297 S CB -0.850 62.343 63.200 -0.011 0.000 0.819 297 S HN 0.802 nan 8.310 nan 0.000 0.503 298 A N 0.686 123.497 122.820 -0.015 0.000 2.311 298 A HA -0.156 4.164 4.320 -0.000 0.000 0.284 298 A C 0.151 177.728 177.584 -0.011 0.000 1.409 298 A CA 1.258 53.289 52.037 -0.011 0.000 0.764 298 A CB -1.839 17.158 19.000 -0.006 0.000 1.095 298 A HN 0.849 nan 8.150 nan 0.000 0.369 299 K N 0.399 120.790 120.400 -0.015 0.000 2.376 299 K HA 0.670 4.990 4.320 -0.000 0.000 0.257 299 K C -0.190 176.406 176.600 -0.006 0.000 0.939 299 K CA -0.553 55.727 56.287 -0.011 0.000 0.809 299 K CB 0.813 33.304 32.500 -0.016 0.000 1.121 299 K HN 0.429 nan 8.250 nan 0.000 0.425 300 M N 3.943 123.545 119.600 0.003 0.000 2.144 300 M HA 0.293 4.773 4.480 -0.000 0.000 0.356 300 M C -0.621 175.696 176.300 0.030 0.000 1.217 300 M CA -1.190 54.117 55.300 0.012 0.000 1.087 300 M CB 0.724 33.333 32.600 0.015 0.000 1.609 300 M HN 0.411 nan 8.290 nan 0.000 0.467 301 L N 3.362 124.609 121.223 0.040 0.000 2.289 301 L HA 0.568 4.908 4.340 -0.000 0.000 0.285 301 L C -0.216 176.739 176.870 0.142 0.000 1.049 301 L CA 0.395 55.283 54.840 0.079 0.000 0.804 301 L CB 1.410 43.500 42.059 0.051 0.000 1.195 301 L HN 0.779 nan 8.230 nan 0.000 0.428 302 T N 5.333 119.986 114.554 0.166 0.000 2.841 302 T HA 0.676 5.026 4.350 -0.000 0.000 0.285 302 T C -1.167 173.694 174.700 0.268 0.000 0.991 302 T CA -0.261 61.948 62.100 0.181 0.000 0.966 302 T CB 0.313 69.235 68.868 0.090 0.000 0.962 302 T HN 0.587 nan 8.240 nan 0.000 0.438 303 Y N 2.047 122.393 120.300 0.078 0.000 2.655 303 Y HA 0.729 5.279 4.550 -0.000 0.000 0.336 303 Y C -1.132 174.798 175.900 0.050 0.000 1.154 303 Y CA -1.778 56.365 58.100 0.072 0.000 1.055 303 Y CB 0.674 39.208 38.460 0.123 0.000 1.295 303 Y HN 0.509 nan 8.280 nan 0.000 0.465 304 D N 2.287 122.586 120.400 -0.168 0.000 2.316 304 D HA 0.365 5.005 4.640 -0.000 0.000 0.245 304 D C -2.151 173.904 176.300 -0.409 0.000 1.171 304 D CA -2.423 51.430 54.000 -0.246 0.000 0.856 304 D CB 1.706 42.466 40.800 -0.066 0.000 1.090 304 D HN 0.339 nan 8.370 nan 0.000 0.476 305 P HA -0.154 nan 4.420 nan 0.000 0.218 305 P C 1.692 178.985 177.300 -0.013 0.000 1.148 305 P CA 0.879 63.786 63.100 -0.322 0.000 0.822 305 P CB 0.048 31.606 31.700 -0.237 0.000 0.784 306 M N -1.354 118.241 119.600 -0.008 0.000 2.195 306 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 306 M C 1.944 178.306 176.300 0.102 0.000 1.066 306 M CA 1.558 56.918 55.300 0.100 0.000 1.089 306 M CB -1.453 31.180 32.600 0.055 0.000 1.377 306 M HN 0.045 nan 8.290 nan 0.000 0.411 307 L N -1.101 120.167 121.223 0.075 0.000 2.083 307 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 307 L C 2.361 179.253 176.870 0.037 0.000 1.083 307 L CA 0.806 55.668 54.840 0.037 0.000 0.752 307 L CB -0.603 41.489 42.059 0.055 0.000 0.899 307 L HN 0.310 nan 8.230 nan 0.000 0.433 308 L N -1.172 120.155 121.223 0.174 0.000 2.202 308 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 308 L C 2.475 179.445 176.870 0.167 0.000 1.083 308 L CA 1.343 56.288 54.840 0.175 0.000 0.790 308 L CB -0.419 41.860 42.059 0.366 0.000 0.942 308 L HN 0.171 nan 8.230 nan 0.000 0.452 309 F N 2.032 121.993 119.950 0.018 0.000 2.069 309 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 309 F C 2.556 178.336 175.800 -0.033 0.000 1.113 309 F CA 2.246 60.242 58.000 -0.007 0.000 1.214 309 F CB -0.934 38.054 39.000 -0.020 0.000 0.978 309 F HN 0.249 nan 8.300 nan 0.000 0.474 310 T N -2.250 112.174 114.554 -0.218 0.000 2.969 310 T HA 0.133 4.483 4.350 -0.000 0.000 0.271 310 T C 1.729 176.237 174.700 -0.321 0.000 1.127 310 T CA 1.161 63.038 62.100 -0.370 0.000 1.102 310 T CB -0.767 67.952 68.868 -0.247 0.000 0.855 310 T HN 0.710 nan 8.240 nan 0.000 0.536 311 G N 0.735 109.403 108.800 -0.221 0.000 2.738 311 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.195 311 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.195 311 G C 0.171 175.001 174.900 -0.116 0.000 1.001 311 G CA -0.656 44.345 45.100 -0.166 0.000 0.759 311 G HN 0.556 nan 8.290 nan 0.000 0.494 312 R N 1.152 121.572 120.500 -0.135 0.000 2.585 312 R HA 0.402 4.742 4.340 -0.000 0.000 0.275 312 R C -0.395 175.872 176.300 -0.055 0.000 1.018 312 R CA 0.750 56.774 56.100 -0.127 0.000 1.072 312 R CB 0.316 30.503 30.300 -0.189 0.000 0.953 312 R HN 0.102 nan 8.270 nan 0.000 0.419 313 T N 3.236 117.763 114.554 -0.045 0.000 2.749 313 T HA 0.149 4.499 4.350 -0.000 0.000 0.287 313 T C -1.022 173.726 174.700 0.080 0.000 0.970 313 T CA -0.297 61.817 62.100 0.024 0.000 0.980 313 T CB 0.390 69.262 68.868 0.007 0.000 0.924 313 T HN 0.340 nan 8.240 nan 0.000 0.456 314 W N 5.462 126.727 121.300 -0.058 0.000 2.478 314 W HA 0.591 5.251 4.660 -0.000 0.000 0.318 314 W C -0.553 175.933 176.519 -0.056 0.000 1.062 314 W CA -1.752 55.547 57.345 -0.077 0.000 1.210 314 W CB 0.889 30.289 29.460 -0.100 0.000 1.325 314 W HN 0.590 nan 8.180 nan 0.000 0.496 315 K N 3.405 123.939 120.400 0.223 0.000 2.523 315 K HA 0.746 5.066 4.320 -0.000 0.000 0.257 315 K C 0.003 176.604 176.600 0.002 0.000 0.932 315 K CA -1.034 55.285 56.287 0.053 0.000 0.812 315 K CB 1.467 34.003 32.500 0.059 0.000 1.326 315 K HN 0.470 nan 8.250 nan 0.000 0.433 316 G N 0.377 109.149 108.800 -0.046 0.000 2.562 316 G HA2 0.455 4.415 3.960 -0.000 0.000 0.275 316 G HA3 0.455 4.415 3.960 -0.000 0.000 0.275 316 G C -1.045 173.869 174.900 0.024 0.000 1.196 316 G CA -0.604 44.474 45.100 -0.036 0.000 0.908 316 G HN 0.663 nan 8.290 nan 0.000 0.524 317 C N 0.355 119.684 119.300 0.048 0.000 2.607 317 C HA 0.569 5.029 4.460 -0.000 0.000 0.350 317 C C -0.881 174.167 174.990 0.097 0.000 1.101 317 C CA -0.520 58.545 59.018 0.078 0.000 1.282 317 C CB 0.315 28.125 27.740 0.116 0.000 1.825 317 C HN 0.549 nan 8.230 nan 0.000 0.460 318 V N 7.425 127.398 119.914 0.099 0.000 2.376 318 V HA 0.533 4.653 4.120 -0.000 0.000 0.287 318 V C 0.272 176.499 176.094 0.222 0.000 1.015 318 V CA -0.300 62.089 62.300 0.148 0.000 0.834 318 V CB 1.190 33.067 31.823 0.090 0.000 1.001 318 V HN 0.942 nan 8.190 nan 0.000 0.428 319 F N 4.616 124.619 119.950 0.089 0.000 3.074 319 F HA -0.226 4.301 4.527 -0.000 0.000 0.289 319 F C 1.359 177.170 175.800 0.019 0.000 0.863 319 F CA 1.328 59.371 58.000 0.071 0.000 1.121 319 F CB -0.943 37.999 39.000 -0.097 0.000 1.169 319 F HN 1.131 nan 8.300 nan 0.000 0.570 320 G N 0.325 109.120 108.800 -0.009 0.000 2.323 320 G HA2 0.140 4.100 3.960 -0.000 0.000 0.292 320 G HA3 0.140 4.100 3.960 -0.000 0.000 0.292 320 G C 2.012 176.854 174.900 -0.097 0.000 1.040 320 G CA 1.144 46.187 45.100 -0.094 0.000 0.942 320 G HN 2.344 nan 8.290 nan 0.000 0.506 321 G N -1.815 106.972 108.800 -0.021 0.000 2.200 321 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 321 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 321 G C 0.601 175.481 174.900 -0.033 0.000 0.993 321 G CA 0.895 45.987 45.100 -0.014 0.000 0.701 321 G HN 1.375 nan 8.290 nan 0.000 0.524 322 L N -0.630 120.547 121.223 -0.078 0.000 2.436 322 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 322 L C 0.999 177.897 176.870 0.046 0.000 1.168 322 L CA -0.258 54.538 54.840 -0.073 0.000 0.815 322 L CB 0.727 42.628 42.059 -0.264 0.000 1.109 322 L HN -0.024 nan 8.230 nan 0.000 0.462 323 K N 1.757 122.181 120.400 0.040 0.000 2.229 323 K HA 0.110 4.430 4.320 -0.000 0.000 0.247 323 K C 1.051 177.700 176.600 0.082 0.000 1.117 323 K CA -0.042 56.275 56.287 0.050 0.000 1.036 323 K CB 0.800 33.315 32.500 0.025 0.000 1.654 323 K HN 0.834 nan 8.250 nan 0.000 0.405 324 S N 2.687 118.474 115.700 0.144 0.000 2.112 324 S HA -0.397 4.073 4.470 -0.000 0.000 0.467 324 S C 1.664 176.326 174.600 0.103 0.000 0.990 324 S CA 1.619 59.917 58.200 0.164 0.000 2.788 324 S CB -0.511 62.676 63.200 -0.023 0.000 2.015 324 S HN 0.693 nan 8.310 nan 0.000 0.525 325 R N 1.586 122.110 120.500 0.041 0.000 2.261 325 R HA -0.069 4.271 4.340 -0.000 0.000 0.236 325 R C 1.771 178.097 176.300 0.044 0.000 1.141 325 R CA 1.509 57.629 56.100 0.034 0.000 1.001 325 R CB -0.559 29.748 30.300 0.012 0.000 0.866 325 R HN 0.631 nan 8.270 nan 0.000 0.468 326 D N 0.133 120.562 120.400 0.048 0.000 2.290 326 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 326 D C 1.250 177.585 176.300 0.058 0.000 0.967 326 D CA 0.938 54.966 54.000 0.045 0.000 0.893 326 D CB -0.070 40.751 40.800 0.035 0.000 1.037 326 D HN 0.065 nan 8.370 nan 0.000 0.477 327 D N 0.440 120.878 120.400 0.065 0.000 2.123 327 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 327 D C 2.313 178.661 176.300 0.080 0.000 0.976 327 D CA 0.376 54.414 54.000 0.064 0.000 0.831 327 D CB -0.289 40.529 40.800 0.030 0.000 0.974 327 D HN -0.038 nan 8.370 nan 0.000 0.469 328 V N 2.286 122.269 119.914 0.116 0.000 2.278 328 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 328 V C -0.546 175.605 176.094 0.096 0.000 1.062 328 V CA 2.093 64.474 62.300 0.134 0.000 1.038 328 V CB -1.575 30.355 31.823 0.177 0.000 0.646 328 V HN 0.272 nan 8.190 nan 0.000 0.447 329 P HA -0.137 nan 4.420 nan 0.000 0.216 329 P C 1.420 178.773 177.300 0.089 0.000 1.153 329 P CA 1.385 64.530 63.100 0.076 0.000 0.844 329 P CB 0.010 31.748 31.700 0.062 0.000 0.787 330 K N -0.211 120.244 120.400 0.091 0.000 2.044 330 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 330 K C 2.224 178.912 176.600 0.147 0.000 1.049 330 K CA 1.199 57.551 56.287 0.108 0.000 0.927 330 K CB -1.417 31.145 32.500 0.103 0.000 0.713 330 K HN 0.017 nan 8.250 nan 0.000 0.443 331 L N -0.247 121.056 121.223 0.133 0.000 2.042 331 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 331 L C 2.118 179.099 176.870 0.184 0.000 1.076 331 L CA 1.222 56.144 54.840 0.136 0.000 0.749 331 L CB -0.642 41.421 42.059 0.008 0.000 0.893 331 L HN -0.031 nan 8.230 nan 0.000 0.432 332 V N -0.907 119.088 119.914 0.135 0.000 2.252 332 V HA -0.384 3.736 4.120 -0.000 0.000 0.249 332 V C 2.462 178.712 176.094 0.261 0.000 1.056 332 V CA 2.419 64.815 62.300 0.161 0.000 1.022 332 V CB -1.076 30.807 31.823 0.100 0.000 0.641 332 V HN 0.515 nan 8.190 nan 0.000 0.445 333 T N -0.229 114.439 114.554 0.189 0.000 2.607 333 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 333 T C 1.846 176.653 174.700 0.178 0.000 1.049 333 T CA 1.758 63.952 62.100 0.156 0.000 1.162 333 T CB -0.388 68.546 68.868 0.110 0.000 0.863 333 T HN 0.536 nan 8.240 nan 0.000 0.424 334 E N 0.788 121.131 120.200 0.238 0.000 2.130 334 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 334 E C 1.890 178.645 176.600 0.258 0.000 0.998 334 E CA 1.017 57.556 56.400 0.232 0.000 0.806 334 E CB -0.639 29.300 29.700 0.398 0.000 0.738 334 E HN 0.613 nan 8.360 nan 0.000 0.459 335 F N 1.346 121.505 119.950 0.348 0.000 2.075 335 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 335 F C 2.052 177.899 175.800 0.079 0.000 1.113 335 F CA 0.936 59.099 58.000 0.272 0.000 1.218 335 F CB -0.278 38.810 39.000 0.146 0.000 0.984 335 F HN -0.059 nan 8.300 nan 0.000 0.472 336 L N 0.655 121.873 121.223 -0.009 0.000 2.353 336 L HA -0.027 4.313 4.340 -0.000 0.000 0.220 336 L C 2.211 178.976 176.870 -0.176 0.000 1.133 336 L CA 1.467 56.213 54.840 -0.157 0.000 0.798 336 L CB -1.493 40.590 42.059 0.039 0.000 0.922 336 L HN 0.327 nan 8.230 nan 0.000 0.445 337 A N -1.597 121.146 122.820 -0.129 0.000 2.370 337 A HA 0.097 4.417 4.320 -0.000 0.000 0.238 337 A C 0.978 178.443 177.584 -0.198 0.000 1.289 337 A CA -0.111 51.848 52.037 -0.130 0.000 0.885 337 A CB -0.308 18.642 19.000 -0.083 0.000 0.961 337 A HN 0.253 nan 8.150 nan 0.000 0.499 338 K N -1.371 118.858 120.400 -0.285 0.000 3.209 338 K HA -0.195 4.125 4.320 -0.000 0.000 0.289 338 K C 0.690 177.111 176.600 -0.299 0.000 1.191 338 K CA 1.258 57.372 56.287 -0.289 0.000 0.851 338 K CB -1.360 31.017 32.500 -0.205 0.000 1.242 338 K HN 0.460 nan 8.250 nan 0.000 0.480 339 K N -0.071 120.081 120.400 -0.414 0.000 2.103 339 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 339 K C 0.561 176.645 176.600 -0.861 0.000 1.052 339 K CA 1.238 57.079 56.287 -0.744 0.000 0.945 339 K CB 0.123 31.919 32.500 -1.173 0.000 0.722 339 K HN 0.227 nan 8.250 nan 0.000 0.443 340 F N -0.991 118.921 119.950 -0.063 0.000 2.565 340 F HA 0.279 4.806 4.527 -0.000 0.000 0.313 340 F C -0.554 175.210 175.800 -0.060 0.000 1.091 340 F CA -2.075 55.886 58.000 -0.066 0.000 0.915 340 F CB 1.214 40.115 39.000 -0.166 0.000 1.208 340 F HN -0.282 nan 8.300 nan 0.000 0.453 341 D N 2.618 123.085 120.400 0.112 0.000 2.524 341 D HA 0.345 4.985 4.640 -0.000 0.000 0.222 341 D C 0.881 177.200 176.300 0.032 0.000 1.142 341 D CA -0.023 54.014 54.000 0.061 0.000 0.973 341 D CB 0.353 41.165 40.800 0.021 0.000 1.025 341 D HN 0.565 nan 8.370 nan 0.000 0.519 342 L N 1.502 122.751 121.223 0.044 0.000 2.131 342 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 342 L C 1.352 178.185 176.870 -0.062 0.000 1.092 342 L CA 0.891 55.653 54.840 -0.130 0.000 0.759 342 L CB -0.419 41.482 42.059 -0.262 0.000 0.903 342 L HN 0.311 nan 8.230 nan 0.000 0.435 343 D N 0.563 120.968 120.400 0.009 0.000 2.203 343 D HA -0.270 4.370 4.640 -0.000 0.000 0.199 343 D C 2.140 178.425 176.300 -0.025 0.000 0.997 343 D CA 1.460 55.458 54.000 -0.003 0.000 0.863 343 D CB -0.168 40.645 40.800 0.021 0.000 0.928 343 D HN 0.572 nan 8.370 nan 0.000 0.458 344 Q N -0.017 119.772 119.800 -0.019 0.000 2.488 344 Q HA -0.022 4.318 4.340 -0.000 0.000 0.211 344 Q C 1.622 177.604 176.000 -0.031 0.000 0.967 344 Q CA 0.606 56.398 55.803 -0.020 0.000 0.926 344 Q CB -0.021 28.716 28.738 -0.003 0.000 0.992 344 Q HN 0.375 nan 8.270 nan 0.000 0.506 345 L N 0.275 121.473 121.223 -0.042 0.000 2.286 345 L HA 0.219 4.559 4.340 -0.000 0.000 0.203 345 L C 1.084 177.910 176.870 -0.074 0.000 1.068 345 L CA -0.123 54.691 54.840 -0.044 0.000 0.811 345 L CB 0.196 42.234 42.059 -0.035 0.000 0.989 345 L HN 0.138 nan 8.230 nan 0.000 0.467 346 I N 1.142 121.663 120.570 -0.082 0.000 2.573 346 I HA -0.116 4.054 4.170 -0.000 0.000 0.295 346 I C 1.643 177.670 176.117 -0.150 0.000 1.141 346 I CA 0.149 61.391 61.300 -0.097 0.000 1.364 346 I CB 0.596 38.551 38.000 -0.075 0.000 1.447 346 I HN 0.135 nan 8.210 nan 0.000 0.571 347 T N 5.373 119.781 114.554 -0.243 0.000 2.896 347 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 347 T C 0.704 174.952 174.700 -0.753 0.000 1.050 347 T CA 1.216 63.007 62.100 -0.515 0.000 1.140 347 T CB 0.068 68.547 68.868 -0.649 0.000 0.877 347 T HN 0.559 nan 8.240 nan 0.000 0.457 348 H N -1.156 117.895 119.070 -0.033 0.000 3.008 348 H HA 0.640 5.196 4.556 -0.000 0.000 0.354 348 H C -1.429 173.872 175.328 -0.044 0.000 1.252 348 H CA -0.734 55.292 56.048 -0.037 0.000 1.117 348 H CB 1.711 31.449 29.762 -0.041 0.000 1.857 348 H HN 0.016 nan 8.280 nan 0.000 0.547 349 V N 2.923 122.892 119.914 0.093 0.000 2.569 349 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 349 V C -0.406 175.688 176.094 0.000 0.000 1.044 349 V CA -0.515 61.796 62.300 0.019 0.000 0.874 349 V CB 1.980 33.804 31.823 0.002 0.000 1.002 349 V HN 0.418 nan 8.190 nan 0.000 0.424 350 L N 5.956 127.157 121.223 -0.037 0.000 2.309 350 L HA 0.688 5.028 4.340 -0.000 0.000 0.261 350 L C -2.505 174.308 176.870 -0.094 0.000 1.021 350 L CA -2.078 52.723 54.840 -0.065 0.000 0.823 350 L CB 3.222 45.231 42.059 -0.083 0.000 1.366 350 L HN 0.373 nan 8.230 nan 0.000 0.423 351 P HA 0.018 nan 4.420 nan 0.000 0.274 351 P C 0.608 177.820 177.300 -0.147 0.000 1.231 351 P CA -0.343 62.697 63.100 -0.100 0.000 0.790 351 P CB 0.872 32.532 31.700 -0.066 0.000 0.951 352 F N 3.493 123.209 119.950 -0.389 0.000 2.063 352 F HA -0.302 4.225 4.527 -0.000 0.000 0.297 352 F C 1.760 177.353 175.800 -0.345 0.000 1.099 352 F CA 2.243 59.927 58.000 -0.527 0.000 1.220 352 F CB -1.080 37.522 39.000 -0.664 0.000 0.972 352 F HN 0.200 nan 8.300 nan 0.000 0.487 353 K N 0.385 120.527 120.400 -0.430 0.000 2.211 353 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 353 K C 1.690 178.066 176.600 -0.374 0.000 1.047 353 K CA 1.381 57.389 56.287 -0.466 0.000 0.935 353 K CB -0.383 31.985 32.500 -0.220 0.000 0.728 353 K HN 0.294 nan 8.250 nan 0.000 0.452 354 K N 0.676 120.904 120.400 -0.287 0.000 2.522 354 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 354 K C 1.506 177.965 176.600 -0.235 0.000 1.026 354 K CA -0.045 56.114 56.287 -0.213 0.000 1.119 354 K CB -0.139 32.272 32.500 -0.149 0.000 0.856 354 K HN 0.179 nan 8.250 nan 0.000 0.513 355 I N 0.572 120.916 120.570 -0.376 0.000 2.145 355 I HA -0.405 3.765 4.170 -0.000 0.000 0.244 355 I C 1.531 177.547 176.117 -0.168 0.000 1.075 355 I CA 1.631 62.694 61.300 -0.394 0.000 1.332 355 I CB 0.055 37.601 38.000 -0.756 0.000 1.033 355 I HN 0.115 nan 8.210 nan 0.000 0.410 356 S N 0.081 115.679 115.700 -0.171 0.000 2.419 356 S HA -0.249 4.221 4.470 -0.000 0.000 0.233 356 S C 1.779 176.409 174.600 0.049 0.000 1.016 356 S CA 1.589 59.779 58.200 -0.016 0.000 0.974 356 S CB -0.324 62.860 63.200 -0.027 0.000 0.786 356 S HN 0.611 nan 8.310 nan 0.000 0.492 357 E N 1.044 121.234 120.200 -0.017 0.000 2.158 357 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 357 E C 2.209 178.816 176.600 0.012 0.000 0.982 357 E CA 0.832 57.225 56.400 -0.013 0.000 0.823 357 E CB -0.416 29.248 29.700 -0.060 0.000 0.766 357 E HN 0.490 nan 8.360 nan 0.000 0.468 358 G N 0.514 109.317 108.800 0.006 0.000 2.446 358 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 358 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 358 G C 1.216 176.126 174.900 0.017 0.000 1.168 358 G CA 0.760 45.854 45.100 -0.010 0.000 0.771 358 G HN 0.262 nan 8.290 nan 0.000 0.551 359 F N 0.819 120.759 119.950 -0.017 0.000 2.234 359 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 359 F C 2.591 178.414 175.800 0.039 0.000 1.087 359 F CA 1.372 59.401 58.000 0.048 0.000 1.340 359 F CB -0.104 38.965 39.000 0.116 0.000 1.031 359 F HN 0.149 nan 8.300 nan 0.000 0.500 360 E N 0.549 120.858 120.200 0.182 0.000 2.028 360 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 360 E C 2.271 178.905 176.600 0.056 0.000 0.988 360 E CA 1.026 57.487 56.400 0.101 0.000 0.799 360 E CB -0.525 29.210 29.700 0.059 0.000 0.755 360 E HN 0.335 nan 8.360 nan 0.000 0.447 361 L N -0.095 121.145 121.223 0.029 0.000 2.043 361 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 361 L C 2.380 179.271 176.870 0.036 0.000 1.075 361 L CA 0.984 55.836 54.840 0.020 0.000 0.752 361 L CB -0.303 41.764 42.059 0.012 0.000 0.891 361 L HN 0.267 nan 8.230 nan 0.000 0.432 362 L N -0.101 121.132 121.223 0.018 0.000 1.961 362 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 362 L C 2.264 179.149 176.870 0.025 0.000 1.072 362 L CA 1.821 56.660 54.840 -0.001 0.000 0.749 362 L CB -0.724 41.291 42.059 -0.073 0.000 0.889 362 L HN 0.262 nan 8.230 nan 0.000 0.432 363 N N -0.421 118.310 118.700 0.050 0.000 2.272 363 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 363 N C 1.749 177.293 175.510 0.057 0.000 1.014 363 N CA 1.476 54.569 53.050 0.071 0.000 0.870 363 N CB -0.333 38.218 38.487 0.107 0.000 0.975 363 N HN 0.584 nan 8.380 nan 0.000 0.433 364 S N -0.759 114.968 115.700 0.045 0.000 2.603 364 S HA 0.195 4.665 4.470 -0.000 0.000 0.220 364 S C 1.295 175.910 174.600 0.026 0.000 0.967 364 S CA 0.362 58.582 58.200 0.033 0.000 0.920 364 S CB -0.040 63.175 63.200 0.026 0.000 0.773 364 S HN 0.376 nan 8.310 nan 0.000 0.529 365 G N 1.351 110.167 108.800 0.028 0.000 2.272 365 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 365 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 365 G C 0.336 175.246 174.900 0.017 0.000 1.067 365 G CA 0.300 45.411 45.100 0.018 0.000 0.902 365 G HN 0.495 nan 8.290 nan 0.000 0.500 366 Q N -0.701 119.120 119.800 0.035 0.000 2.149 366 Q HA 0.250 4.590 4.340 -0.000 0.000 0.221 366 Q C 0.631 176.699 176.000 0.113 0.000 0.807 366 Q CA 0.945 56.783 55.803 0.059 0.000 1.000 366 Q CB 1.025 29.796 28.738 0.054 0.000 1.157 366 Q HN 1.022 nan 8.270 nan 0.000 0.487 367 S N -1.624 114.120 115.700 0.073 0.000 2.556 367 S HA 0.591 5.061 4.470 -0.000 0.000 0.271 367 S C 0.549 175.142 174.600 -0.012 0.000 1.135 367 S CA -0.713 57.518 58.200 0.052 0.000 0.858 367 S CB 1.244 64.540 63.200 0.161 0.000 1.114 367 S HN 0.031 nan 8.310 nan 0.000 0.468 368 I N -0.080 120.453 120.570 -0.060 0.000 2.900 368 I HA 0.296 4.466 4.170 -0.000 0.000 0.251 368 I C 0.371 176.458 176.117 -0.049 0.000 1.102 368 I CA 0.247 61.520 61.300 -0.045 0.000 1.457 368 I CB 0.200 38.173 38.000 -0.046 0.000 1.285 368 I HN 0.363 nan 8.210 nan 0.000 0.459 369 R N 1.279 121.735 120.500 -0.074 0.000 2.500 369 R HA 0.367 4.707 4.340 -0.000 0.000 0.299 369 R C -1.283 174.977 176.300 -0.068 0.000 1.038 369 R CA -0.316 55.746 56.100 -0.064 0.000 0.903 369 R CB 1.597 31.864 30.300 -0.054 0.000 1.177 369 R HN 0.010 nan 8.270 nan 0.000 0.455 370 T N 1.995 116.521 114.554 -0.046 0.000 2.845 370 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 370 T C 0.107 174.789 174.700 -0.030 0.000 0.980 370 T CA -0.411 61.680 62.100 -0.015 0.000 1.071 370 T CB 1.702 70.563 68.868 -0.011 0.000 0.941 370 T HN 0.094 nan 8.240 nan 0.000 0.487 371 V N 4.845 124.745 119.914 -0.023 0.000 2.378 371 V HA 0.360 4.480 4.120 -0.000 0.000 0.288 371 V C -0.161 175.906 176.094 -0.045 0.000 1.016 371 V CA -0.841 61.442 62.300 -0.027 0.000 0.840 371 V CB 1.235 33.040 31.823 -0.030 0.000 0.994 371 V HN 0.739 nan 8.190 nan 0.000 0.431 372 L N 5.364 126.548 121.223 -0.065 0.000 2.265 372 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 372 L C 0.768 177.529 176.870 -0.181 0.000 1.058 372 L CA -0.196 54.557 54.840 -0.144 0.000 0.809 372 L CB 1.386 43.318 42.059 -0.212 0.000 1.179 372 L HN 0.732 nan 8.230 nan 0.000 0.429 373 T N -0.703 113.749 114.554 -0.171 0.000 2.922 373 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 373 T C -0.214 174.319 174.700 -0.278 0.000 1.005 373 T CA -0.523 61.495 62.100 -0.136 0.000 1.061 373 T CB 1.404 70.241 68.868 -0.051 0.000 1.007 373 T HN 0.085 nan 8.240 nan 0.000 0.502 374 F N 0.000 119.922 119.950 -0.047 0.000 2.286 374 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 374 F CA 0.000 57.946 58.000 -0.090 0.000 1.383 374 F CB 0.000 38.875 39.000 -0.208 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574