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 1d1s_1_D 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 0.000 174.882 174.900 -0.029 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 T N -1.639 112.892 114.554 -0.040 0.000 3.037 2 T HA 0.509 4.859 4.350 -0.000 0.000 0.252 2 T C 1.411 176.071 174.700 -0.066 0.000 1.073 2 T CA 1.223 63.280 62.100 -0.072 0.000 1.091 2 T CB 0.083 68.880 68.868 -0.119 0.000 0.935 2 T HN 1.677 nan 8.240 nan 0.000 0.488 3 A N 1.120 123.915 122.820 -0.042 0.000 2.548 3 A HA 0.498 4.818 4.320 -0.000 0.000 0.247 3 A C 1.756 179.320 177.584 -0.033 0.000 1.067 3 A CA 0.409 52.426 52.037 -0.034 0.000 0.757 3 A CB -1.155 17.833 19.000 -0.019 0.000 0.996 3 A HN 1.414 nan 8.150 nan 0.000 0.504 4 G N 2.065 110.844 108.800 -0.035 0.000 2.241 4 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 4 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 4 G C 0.345 175.224 174.900 -0.036 0.000 0.998 4 G CA 0.782 45.863 45.100 -0.031 0.000 0.621 4 G HN 0.870 nan 8.290 nan 0.000 0.519 5 K N -0.189 120.183 120.400 -0.046 0.000 2.168 5 K HA 0.731 5.051 4.320 -0.000 0.000 0.239 5 K C 0.208 176.772 176.600 -0.061 0.000 0.999 5 K CA -0.735 55.523 56.287 -0.048 0.000 0.900 5 K CB 2.181 34.651 32.500 -0.050 0.000 1.111 5 K HN 0.056 nan 8.250 nan 0.000 0.452 6 V N 2.441 122.325 119.914 -0.051 0.000 2.546 6 V HA 0.224 4.344 4.120 -0.000 0.000 0.284 6 V C 0.016 176.064 176.094 -0.076 0.000 1.050 6 V CA -0.395 61.875 62.300 -0.051 0.000 0.981 6 V CB 0.636 32.444 31.823 -0.025 0.000 0.990 6 V HN 0.508 nan 8.190 nan 0.000 0.474 7 I N 5.193 125.699 120.570 -0.107 0.000 2.353 7 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 7 I C 0.135 176.201 176.117 -0.084 0.000 0.992 7 I CA -0.606 60.592 61.300 -0.170 0.000 1.268 7 I CB 1.339 39.103 38.000 -0.392 0.000 1.387 7 I HN 0.511 nan 8.210 nan 0.000 0.478 8 K N 6.013 126.376 120.400 -0.061 0.000 2.240 8 K HA 0.584 4.903 4.320 -0.000 0.000 0.271 8 K C -0.796 175.815 176.600 0.018 0.000 1.018 8 K CA -0.464 55.821 56.287 -0.002 0.000 0.874 8 K CB 1.465 33.970 32.500 0.009 0.000 1.098 8 K HN 0.792 nan 8.250 nan 0.000 0.458 9 C N -0.154 119.180 119.300 0.056 0.000 3.316 9 C HA 0.540 5.000 4.460 -0.000 0.000 0.360 9 C C -1.333 173.707 174.990 0.082 0.000 1.560 9 C CA -1.331 57.743 59.018 0.093 0.000 1.229 9 C CB 0.939 28.784 27.740 0.175 0.000 1.823 9 C HN 0.703 nan 8.230 nan 0.000 0.440 10 K N 0.758 121.210 120.400 0.088 0.000 2.123 10 K HA 0.809 5.128 4.320 -0.000 0.000 0.259 10 K C -0.499 176.139 176.600 0.062 0.000 0.960 10 K CA 0.019 56.367 56.287 0.102 0.000 0.872 10 K CB 1.992 34.585 32.500 0.155 0.000 1.079 10 K HN 1.105 nan 8.250 nan 0.000 0.440 11 A N 0.925 123.796 122.820 0.086 0.000 2.549 11 A HA 0.662 4.982 4.320 -0.000 0.000 0.297 11 A C -1.456 176.225 177.584 0.162 0.000 1.061 11 A CA -0.826 51.244 52.037 0.055 0.000 0.690 11 A CB 1.636 20.563 19.000 -0.121 0.000 1.287 11 A HN 0.687 nan 8.150 nan 0.000 0.402 12 A N 1.530 124.512 122.820 0.270 0.000 2.437 12 A HA 0.555 4.875 4.320 -0.000 0.000 0.303 12 A C -0.025 177.637 177.584 0.130 0.000 1.324 12 A CA -0.167 51.964 52.037 0.158 0.000 0.983 12 A CB -0.706 18.220 19.000 -0.123 0.000 1.142 12 A HN 1.236 nan 8.150 nan 0.000 0.541 13 V N 3.456 123.417 119.914 0.079 0.000 2.617 13 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 13 V C 0.175 176.247 176.094 -0.036 0.000 1.048 13 V CA -0.456 61.774 62.300 -0.115 0.000 0.964 13 V CB 1.453 32.996 31.823 -0.466 0.000 1.004 13 V HN 0.710 nan 8.190 nan 0.000 0.466 14 L N 2.857 124.020 121.223 -0.100 0.000 2.353 14 L HA 0.315 4.655 4.340 -0.000 0.000 0.270 14 L C 0.093 176.999 176.870 0.059 0.000 1.003 14 L CA -0.223 54.626 54.840 0.016 0.000 0.862 14 L CB 1.446 43.571 42.059 0.111 0.000 1.221 14 L HN 0.786 nan 8.230 nan 0.000 0.430 15 W N 1.470 122.847 121.300 0.129 0.000 2.425 15 W HA 0.029 4.689 4.660 -0.000 0.000 0.277 15 W C 1.110 177.651 176.519 0.037 0.000 1.231 15 W CA 0.354 57.770 57.345 0.118 0.000 1.248 15 W CB 0.454 29.938 29.460 0.041 0.000 1.117 15 W HN 0.466 nan 8.180 nan 0.000 0.568 16 E N -1.188 118.980 120.200 -0.053 0.000 2.429 16 E HA 0.065 4.415 4.350 -0.000 0.000 0.280 16 E C -0.915 175.125 176.600 -0.933 0.000 1.068 16 E CA -0.786 55.175 56.400 -0.731 0.000 0.837 16 E CB 0.842 30.352 29.700 -0.316 0.000 1.357 16 E HN -0.080 nan 8.360 nan 0.000 0.455 17 Q N 1.326 120.433 119.800 -1.155 0.000 2.394 17 Q HA 0.272 4.612 4.340 -0.000 0.000 0.248 17 Q C -0.858 174.977 176.000 -0.274 0.000 0.992 17 Q CA -0.303 55.189 55.803 -0.520 0.000 0.888 17 Q CB 0.667 29.232 28.738 -0.288 0.000 1.257 17 Q HN 0.482 nan 8.270 nan 0.000 0.462 18 K N 0.634 120.934 120.400 -0.166 0.000 3.239 18 K HA -0.228 4.091 4.320 -0.000 0.000 0.270 18 K C -1.129 175.386 176.600 -0.141 0.000 1.049 18 K CA 0.773 56.983 56.287 -0.129 0.000 0.769 18 K CB -1.496 30.946 32.500 -0.097 0.000 1.305 18 K HN 0.751 nan 8.250 nan 0.000 0.469 19 Q N -0.610 119.085 119.800 -0.175 0.000 2.391 19 Q HA 0.393 4.733 4.340 -0.000 0.000 0.279 19 Q C -2.513 173.344 176.000 -0.238 0.000 1.028 19 Q CA -1.995 53.715 55.803 -0.155 0.000 0.836 19 Q CB 2.653 31.330 28.738 -0.102 0.000 1.414 19 Q HN -0.022 nan 8.270 nan 0.000 0.397 20 P HA 0.157 nan 4.420 nan 0.000 0.275 20 P C -0.851 176.284 177.300 -0.274 0.000 1.266 20 P CA -0.195 62.741 63.100 -0.273 0.000 0.793 20 P CB 0.536 32.162 31.700 -0.123 0.000 1.074 21 F N -0.256 119.610 119.950 -0.140 0.000 2.443 21 F HA 0.155 4.682 4.527 -0.000 0.000 0.353 21 F C 1.560 177.341 175.800 -0.031 0.000 1.101 21 F CA 0.270 58.199 58.000 -0.118 0.000 1.226 21 F CB 0.689 39.555 39.000 -0.223 0.000 1.140 21 F HN 0.120 nan 8.300 nan 0.000 0.557 22 S N 5.069 120.921 115.700 0.253 0.000 2.498 22 S HA 0.468 4.938 4.470 -0.000 0.000 0.324 22 S C -0.333 174.399 174.600 0.219 0.000 1.071 22 S CA -0.733 57.619 58.200 0.253 0.000 1.113 22 S CB 0.018 63.489 63.200 0.452 0.000 0.976 22 S HN 0.495 nan 8.310 nan 0.000 0.462 23 I N 5.685 126.350 120.570 0.158 0.000 2.293 23 I HA 0.168 4.338 4.170 -0.000 0.000 0.299 23 I C 0.551 176.769 176.117 0.168 0.000 1.153 23 I CA -0.114 61.279 61.300 0.154 0.000 1.302 23 I CB -0.021 38.050 38.000 0.117 0.000 1.460 23 I HN 0.550 nan 8.210 nan 0.000 0.552 24 E N 4.624 124.932 120.200 0.180 0.000 2.280 24 E HA 0.277 4.626 4.350 -0.000 0.000 0.261 24 E C -0.481 176.201 176.600 0.136 0.000 1.088 24 E CA -0.679 55.831 56.400 0.184 0.000 0.915 24 E CB 1.321 31.174 29.700 0.254 0.000 1.141 24 E HN 0.320 nan 8.360 nan 0.000 0.433 25 E N 1.201 121.478 120.200 0.128 0.000 2.146 25 E HA 0.342 4.692 4.350 -0.000 0.000 0.282 25 E C -0.620 176.039 176.600 0.098 0.000 0.989 25 E CA -0.290 56.170 56.400 0.101 0.000 0.799 25 E CB 0.368 30.122 29.700 0.090 0.000 1.088 25 E HN 0.433 nan 8.360 nan 0.000 0.397 26 I N -0.281 120.334 120.570 0.075 0.000 3.067 26 I HA 0.675 4.845 4.170 -0.000 0.000 0.312 26 I C -0.839 175.327 176.117 0.081 0.000 1.073 26 I CA -1.173 60.171 61.300 0.073 0.000 1.016 26 I CB 2.213 40.228 38.000 0.024 0.000 1.227 26 I HN 0.200 nan 8.210 nan 0.000 0.456 27 E N 2.129 122.390 120.200 0.102 0.000 2.165 27 E HA 0.519 4.869 4.350 -0.000 0.000 0.266 27 E C -1.300 175.379 176.600 0.133 0.000 0.889 27 E CA -0.651 55.801 56.400 0.088 0.000 0.756 27 E CB 2.289 32.028 29.700 0.066 0.000 1.131 27 E HN 0.459 nan 8.360 nan 0.000 0.411 28 V N 2.691 122.665 119.914 0.099 0.000 2.294 28 V HA 0.506 4.626 4.120 -0.000 0.000 0.272 28 V C 0.351 176.446 176.094 0.001 0.000 1.027 28 V CA -1.030 61.334 62.300 0.106 0.000 0.823 28 V CB 0.844 32.755 31.823 0.146 0.000 1.030 28 V HN 0.843 nan 8.190 nan 0.000 0.457 29 A N 8.583 131.389 122.820 -0.023 0.000 2.520 29 A HA 0.452 4.772 4.320 -0.000 0.000 0.235 29 A C -1.719 175.833 177.584 -0.054 0.000 1.065 29 A CA -0.617 51.395 52.037 -0.042 0.000 0.764 29 A CB -0.210 18.760 19.000 -0.051 0.000 1.002 29 A HN 0.645 nan 8.150 nan 0.000 0.502 30 P HA 0.190 nan 4.420 nan 0.000 0.272 30 P C -2.724 174.548 177.300 -0.046 0.000 1.230 30 P CA -1.278 61.793 63.100 -0.048 0.000 0.788 30 P CB -0.229 31.445 31.700 -0.043 0.000 0.949 31 P HA 0.134 nan 4.420 nan 0.000 0.271 31 P C 0.059 177.335 177.300 -0.039 0.000 1.226 31 P CA 0.345 63.422 63.100 -0.039 0.000 0.765 31 P CB 0.784 32.469 31.700 -0.025 0.000 0.835 32 K N 1.294 121.666 120.400 -0.047 0.000 2.731 32 K HA 0.233 4.552 4.320 -0.000 0.000 0.284 32 K C 0.567 177.145 176.600 -0.037 0.000 1.027 32 K CA -0.452 55.810 56.287 -0.042 0.000 1.040 32 K CB -0.220 32.250 32.500 -0.049 0.000 1.334 32 K HN 0.347 nan 8.250 nan 0.000 0.498 33 T N 2.199 116.732 114.554 -0.035 0.000 2.946 33 T HA -0.016 4.334 4.350 -0.000 0.000 0.312 33 T C -0.038 174.641 174.700 -0.033 0.000 1.066 33 T CA 0.299 62.381 62.100 -0.031 0.000 1.138 33 T CB 0.026 68.876 68.868 -0.029 0.000 1.014 33 T HN 0.412 nan 8.240 nan 0.000 0.544 34 K N 0.625 121.008 120.400 -0.028 0.000 3.010 34 K HA -0.228 4.092 4.320 -0.000 0.000 0.255 34 K C 0.138 176.718 176.600 -0.033 0.000 0.929 34 K CA 0.936 57.206 56.287 -0.028 0.000 0.687 34 K CB -1.103 31.380 32.500 -0.029 0.000 1.304 34 K HN 0.682 nan 8.250 nan 0.000 0.479 35 E N -0.658 119.522 120.200 -0.033 0.000 2.320 35 E HA 0.616 4.965 4.350 -0.000 0.000 0.264 35 E C -0.834 175.752 176.600 -0.023 0.000 0.923 35 E CA -1.189 55.190 56.400 -0.036 0.000 0.796 35 E CB 2.347 32.018 29.700 -0.049 0.000 1.262 35 E HN -0.054 nan 8.360 nan 0.000 0.428 36 V N 1.455 121.360 119.914 -0.015 0.000 2.686 36 V HA 0.378 4.498 4.120 -0.000 0.000 0.306 36 V C -0.710 175.393 176.094 0.015 0.000 1.065 36 V CA -0.786 61.514 62.300 -0.001 0.000 0.894 36 V CB 1.909 33.732 31.823 0.001 0.000 1.004 36 V HN 0.533 nan 8.190 nan 0.000 0.424 37 R N 4.011 124.527 120.500 0.027 0.000 2.294 37 R HA 0.763 5.103 4.340 -0.000 0.000 0.319 37 R C -1.230 175.123 176.300 0.088 0.000 0.984 37 R CA -0.319 55.819 56.100 0.062 0.000 0.861 37 R CB 0.926 31.258 30.300 0.054 0.000 1.104 37 R HN 0.721 nan 8.270 nan 0.000 0.451 38 I N 3.398 124.026 120.570 0.097 0.000 2.509 38 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 38 I C -0.315 175.775 176.117 -0.046 0.000 1.020 38 I CA -0.896 60.426 61.300 0.037 0.000 1.088 38 I CB 2.094 40.093 38.000 -0.001 0.000 1.267 38 I HN 0.444 nan 8.210 nan 0.000 0.430 39 K N 6.407 126.697 120.400 -0.184 0.000 2.248 39 K HA 0.404 4.724 4.320 -0.000 0.000 0.281 39 K C -0.687 175.633 176.600 -0.468 0.000 1.054 39 K CA -0.645 55.275 56.287 -0.612 0.000 0.903 39 K CB 0.806 33.007 32.500 -0.499 0.000 1.077 39 K HN 0.434 nan 8.250 nan 0.000 0.474 40 I N 6.740 126.922 120.570 -0.645 0.000 2.471 40 I HA -0.021 4.148 4.170 -0.000 0.000 0.286 40 I C 1.242 177.124 176.117 -0.392 0.000 1.079 40 I CA 0.225 61.227 61.300 -0.498 0.000 1.398 40 I CB 0.855 38.480 38.000 -0.625 0.000 1.403 40 I HN 0.780 nan 8.210 nan 0.000 0.530 41 L N 5.002 126.176 121.223 -0.082 0.000 2.362 41 L HA 0.334 4.674 4.340 -0.000 0.000 0.204 41 L C 0.751 177.752 176.870 0.218 0.000 1.060 41 L CA 0.389 55.264 54.840 0.059 0.000 0.827 41 L CB 0.147 42.217 42.059 0.018 0.000 1.027 41 L HN 0.713 nan 8.230 nan 0.000 0.474 42 A N -0.776 122.155 122.820 0.186 0.000 2.517 42 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 42 A C -0.888 176.801 177.584 0.175 0.000 1.050 42 A CA -0.227 51.916 52.037 0.176 0.000 0.694 42 A CB 1.877 20.931 19.000 0.090 0.000 1.277 42 A HN -0.085 nan 8.150 nan 0.000 0.400 43 T N 0.695 115.368 114.554 0.199 0.000 2.952 43 T HA 0.656 5.006 4.350 -0.000 0.000 0.305 43 T C 0.108 174.912 174.700 0.173 0.000 1.064 43 T CA 0.326 62.547 62.100 0.202 0.000 1.008 43 T CB 1.225 70.288 68.868 0.324 0.000 1.078 43 T HN 1.593 nan 8.240 nan 0.000 0.459 44 G N 3.202 112.065 108.800 0.105 0.000 2.400 44 G HA2 0.617 4.577 3.960 -0.000 0.000 0.301 44 G HA3 0.617 4.577 3.960 -0.000 0.000 0.301 44 G C -0.360 174.588 174.900 0.080 0.000 1.154 44 G CA -0.704 44.432 45.100 0.061 0.000 0.852 44 G HN 0.844 nan 8.290 nan 0.000 0.511 45 I N 1.290 121.861 120.570 0.001 0.000 2.322 45 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 45 I C 0.394 176.438 176.117 -0.123 0.000 1.060 45 I CA -0.270 60.975 61.300 -0.093 0.000 1.309 45 I CB 0.740 38.469 38.000 -0.451 0.000 1.415 45 I HN 0.316 nan 8.210 nan 0.000 0.492 46 C N 6.611 125.872 119.300 -0.064 0.000 2.391 46 C HA 0.383 4.843 4.460 -0.000 0.000 0.339 46 C C 1.955 176.940 174.990 -0.009 0.000 1.205 46 C CA -0.713 58.283 59.018 -0.037 0.000 1.937 46 C CB 1.303 29.028 27.740 -0.026 0.000 2.341 46 C HN 0.964 nan 8.230 nan 0.000 0.516 47 R N 2.064 122.536 120.500 -0.046 0.000 2.117 47 R HA -0.104 4.236 4.340 -0.000 0.000 0.243 47 R C 1.794 177.903 176.300 -0.319 0.000 1.143 47 R CA 2.852 58.885 56.100 -0.112 0.000 0.968 47 R CB -1.063 29.180 30.300 -0.096 0.000 0.863 47 R HN 0.894 nan 8.270 nan 0.000 0.444 48 T N 0.901 115.295 114.554 -0.267 0.000 2.881 48 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 48 T C 0.966 175.690 174.700 0.039 0.000 1.068 48 T CA 1.462 63.379 62.100 -0.305 0.000 1.131 48 T CB -0.285 68.553 68.868 -0.051 0.000 0.871 48 T HN 0.347 nan 8.240 nan 0.000 0.479 49 D N 1.070 121.597 120.400 0.212 0.000 2.144 49 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 49 D C 1.900 178.377 176.300 0.294 0.000 0.978 49 D CA 1.048 55.215 54.000 0.278 0.000 0.833 49 D CB -0.360 40.735 40.800 0.493 0.000 0.961 49 D HN 0.384 nan 8.370 nan 0.000 0.470 50 D N -0.167 120.435 120.400 0.336 0.000 2.178 50 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 50 D C 1.799 178.253 176.300 0.257 0.000 0.980 50 D CA 0.951 55.153 54.000 0.337 0.000 0.842 50 D CB 0.002 40.989 40.800 0.312 0.000 0.948 50 D HN 0.385 nan 8.370 nan 0.000 0.472 51 H N -1.171 117.993 119.070 0.156 0.000 2.422 51 H HA -0.102 4.453 4.556 -0.000 0.000 0.298 51 H C 2.115 177.501 175.328 0.097 0.000 1.098 51 H CA 0.828 56.945 56.048 0.114 0.000 1.315 51 H CB 0.264 30.095 29.762 0.115 0.000 1.382 51 H HN 0.084 nan 8.280 nan 0.000 0.523 52 V N 1.086 121.120 119.914 0.200 0.000 2.270 52 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 52 V C 2.396 178.569 176.094 0.133 0.000 1.043 52 V CA 1.695 64.067 62.300 0.120 0.000 1.014 52 V CB -0.411 31.360 31.823 -0.088 0.000 0.645 52 V HN 0.359 nan 8.190 nan 0.000 0.447 53 I N -0.309 120.288 120.570 0.045 0.000 2.099 53 I HA -0.247 3.923 4.170 -0.000 0.000 0.239 53 I C 2.579 178.697 176.117 0.003 0.000 1.066 53 I CA 1.541 62.811 61.300 -0.050 0.000 1.324 53 I CB -0.594 37.297 38.000 -0.182 0.000 1.037 53 I HN 0.210 nan 8.210 nan 0.000 0.401 54 K N 0.756 121.190 120.400 0.057 0.000 2.286 54 K HA -0.135 4.184 4.320 -0.000 0.000 0.203 54 K C 1.508 178.138 176.600 0.050 0.000 1.045 54 K CA 1.196 57.519 56.287 0.059 0.000 0.935 54 K CB -0.604 31.959 32.500 0.105 0.000 0.737 54 K HN 0.668 nan 8.250 nan 0.000 0.460 55 G N 0.868 109.715 108.800 0.077 0.000 2.176 55 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 55 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 55 G C 0.832 175.773 174.900 0.068 0.000 0.979 55 G CA 0.911 46.057 45.100 0.076 0.000 0.641 55 G HN 0.395 nan 8.290 nan 0.000 0.530 56 T N -2.290 112.297 114.554 0.055 0.000 3.129 56 T HA 0.581 4.931 4.350 -0.000 0.000 0.251 56 T C 0.774 175.479 174.700 0.009 0.000 1.117 56 T CA 0.978 63.077 62.100 -0.001 0.000 1.034 56 T CB 0.275 69.089 68.868 -0.091 0.000 0.968 56 T HN 0.714 nan 8.240 nan 0.000 0.526 57 M N 2.658 122.310 119.600 0.088 0.000 2.263 57 M HA 0.523 5.003 4.480 -0.000 0.000 0.295 57 M C -0.759 175.614 176.300 0.121 0.000 1.028 57 M CA -1.203 54.167 55.300 0.117 0.000 0.921 57 M CB 2.272 34.998 32.600 0.211 0.000 1.601 57 M HN 0.075 nan 8.290 nan 0.000 0.440 58 V N 2.161 122.129 119.914 0.090 0.000 2.655 58 V HA 0.683 4.803 4.120 -0.000 0.000 0.300 58 V C -0.237 175.894 176.094 0.062 0.000 1.044 58 V CA 0.090 62.437 62.300 0.078 0.000 1.095 58 V CB 0.854 32.705 31.823 0.047 0.000 0.952 58 V HN 0.902 nan 8.190 nan 0.000 0.485 59 S N 2.960 118.672 115.700 0.019 0.000 2.565 59 S HA 0.476 4.946 4.470 -0.000 0.000 0.274 59 S C -0.834 173.591 174.600 -0.292 0.000 1.144 59 S CA -0.991 57.119 58.200 -0.150 0.000 0.849 59 S CB 1.696 64.735 63.200 -0.269 0.000 1.103 59 S HN 0.949 nan 8.310 nan 0.000 0.455 60 K N 1.377 121.518 120.400 -0.432 0.000 2.090 60 K HA 0.646 4.966 4.320 -0.000 0.000 0.249 60 K C -1.278 174.942 176.600 -0.634 0.000 0.995 60 K CA -0.312 55.699 56.287 -0.460 0.000 0.914 60 K CB 0.642 32.640 32.500 -0.837 0.000 1.057 60 K HN 0.442 nan 8.250 nan 0.000 0.462 61 F N 1.063 120.958 119.950 -0.092 0.000 2.576 61 F HA 0.343 4.870 4.527 -0.000 0.000 0.313 61 F C -1.891 174.015 175.800 0.177 0.000 1.078 61 F CA -2.032 55.996 58.000 0.046 0.000 0.921 61 F CB 1.459 40.490 39.000 0.051 0.000 1.232 61 F HN 0.408 nan 8.300 nan 0.000 0.459 62 P HA 0.404 nan 4.420 nan 0.000 0.274 62 P C -1.252 176.084 177.300 0.058 0.000 1.246 62 P CA -0.286 62.901 63.100 0.145 0.000 0.795 62 P CB 2.316 33.869 31.700 -0.245 0.000 1.006 63 V N 0.658 120.521 119.914 -0.084 0.000 3.216 63 V HA 0.507 4.626 4.120 -0.000 0.000 0.302 63 V C -1.367 174.654 176.094 -0.121 0.000 1.286 63 V CA -1.000 61.245 62.300 -0.091 0.000 1.048 63 V CB 2.290 33.968 31.823 -0.243 0.000 1.081 63 V HN 0.371 nan 8.190 nan 0.000 0.442 64 I N 4.774 125.279 120.570 -0.109 0.000 2.418 64 I HA 0.545 4.715 4.170 -0.000 0.000 0.287 64 I C 0.175 176.255 176.117 -0.063 0.000 1.008 64 I CA -0.684 60.541 61.300 -0.125 0.000 1.104 64 I CB 1.774 39.556 38.000 -0.363 0.000 1.264 64 I HN 0.654 nan 8.210 nan 0.000 0.438 65 V N 3.087 122.962 119.914 -0.066 0.000 3.653 65 V HA 0.998 5.117 4.120 -0.000 0.000 0.281 65 V C 0.489 176.240 176.094 -0.571 0.000 1.132 65 V CA -0.287 61.834 62.300 -0.299 0.000 0.915 65 V CB 0.790 32.300 31.823 -0.523 0.000 1.241 65 V HN 1.029 nan 8.190 nan 0.000 0.441 66 G N 0.424 108.735 108.800 -0.815 0.000 2.895 66 G HA2 0.067 4.027 3.960 -0.000 0.000 0.686 66 G HA3 0.067 4.027 3.960 -0.000 0.000 0.686 66 G C -0.268 174.450 174.900 -0.304 0.000 1.108 66 G CA 0.239 44.546 45.100 -1.323 0.000 0.761 66 G HN 2.394 nan 8.290 nan 0.000 0.611 67 H N -0.182 118.806 119.070 -0.137 0.000 3.770 67 H HA 0.286 4.842 4.556 -0.000 0.000 0.264 67 H C 0.162 175.530 175.328 0.066 0.000 1.164 67 H CA 0.397 56.452 56.048 0.010 0.000 1.158 67 H CB 0.682 30.447 29.762 0.006 0.000 1.653 67 H HN 0.624 nan 8.280 nan 0.000 0.795 68 E N 1.692 121.765 120.200 -0.211 0.000 2.073 68 E HA 0.642 4.992 4.350 -0.000 0.000 0.269 68 E C -1.112 175.494 176.600 0.009 0.000 0.917 68 E CA -0.604 55.780 56.400 -0.027 0.000 0.757 68 E CB 1.085 30.730 29.700 -0.091 0.000 1.111 68 E HN 0.492 nan 8.360 nan 0.000 0.410 69 A N 3.186 126.039 122.820 0.055 0.000 2.601 69 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 69 A C -1.061 176.552 177.584 0.049 0.000 1.075 69 A CA -0.750 51.321 52.037 0.056 0.000 0.671 69 A CB 2.135 21.163 19.000 0.048 0.000 1.277 69 A HN 0.435 nan 8.150 nan 0.000 0.417 70 T N 0.265 114.843 114.554 0.041 0.000 2.881 70 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 70 T C 0.145 174.848 174.700 0.004 0.000 1.000 70 T CA 0.109 62.224 62.100 0.026 0.000 0.978 70 T CB 1.749 70.633 68.868 0.027 0.000 0.997 70 T HN 1.576 nan 8.240 nan 0.000 0.443 71 G N 1.442 110.234 108.800 -0.014 0.000 2.921 71 G HA2 0.784 4.744 3.960 -0.000 0.000 0.291 71 G HA3 0.784 4.744 3.960 -0.000 0.000 0.291 71 G C -1.729 173.149 174.900 -0.036 0.000 1.370 71 G CA -0.674 44.395 45.100 -0.051 0.000 0.847 71 G HN 0.625 nan 8.290 nan 0.000 0.532 72 I N 0.710 121.247 120.570 -0.054 0.000 2.582 72 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 72 I C -0.133 175.975 176.117 -0.015 0.000 1.066 72 I CA -0.676 60.608 61.300 -0.027 0.000 1.053 72 I CB 1.889 39.873 38.000 -0.028 0.000 1.241 72 I HN 0.135 nan 8.210 nan 0.000 0.421 73 V N 5.784 125.701 119.914 0.004 0.000 2.479 73 V HA 0.044 4.164 4.120 -0.000 0.000 0.281 73 V C 1.396 177.513 176.094 0.038 0.000 1.031 73 V CA 0.087 62.399 62.300 0.019 0.000 1.038 73 V CB 0.845 32.677 31.823 0.014 0.000 0.981 73 V HN 0.840 nan 8.190 nan 0.000 0.478 74 E N 3.634 123.875 120.200 0.068 0.000 2.075 74 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 74 E C 0.651 177.278 176.600 0.046 0.000 0.969 74 E CA 1.152 57.606 56.400 0.090 0.000 0.815 74 E CB 0.709 30.524 29.700 0.192 0.000 0.776 74 E HN 0.819 nan 8.360 nan 0.000 0.457 75 S N 0.539 116.259 115.700 0.034 0.000 2.543 75 S HA 0.467 4.937 4.470 -0.000 0.000 0.273 75 S C -0.160 174.444 174.600 0.007 0.000 1.152 75 S CA -1.037 57.170 58.200 0.012 0.000 0.910 75 S CB 0.820 64.019 63.200 -0.002 0.000 1.105 75 S HN 0.273 nan 8.310 nan 0.000 0.465 76 I N 0.745 121.316 120.570 0.001 0.000 2.566 76 I HA 0.884 5.054 4.170 -0.000 0.000 0.303 76 I C 0.677 176.788 176.117 -0.010 0.000 0.983 76 I CA -0.833 60.465 61.300 -0.004 0.000 1.235 76 I CB 0.802 38.800 38.000 -0.004 0.000 1.386 76 I HN 0.802 nan 8.210 nan 0.000 0.494 77 G N 2.566 111.357 108.800 -0.014 0.000 2.525 77 G HA2 0.152 4.112 3.960 -0.000 0.000 0.287 77 G HA3 0.152 4.112 3.960 -0.000 0.000 0.287 77 G C -0.564 174.326 174.900 -0.017 0.000 1.350 77 G CA -0.533 44.556 45.100 -0.019 0.000 1.039 77 G HN 0.804 nan 8.290 nan 0.000 0.513 78 E N -0.094 120.095 120.200 -0.019 0.000 2.366 78 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 78 E C 1.152 177.742 176.600 -0.017 0.000 1.015 78 E CA 1.099 57.489 56.400 -0.017 0.000 0.906 78 E CB 0.494 30.184 29.700 -0.017 0.000 0.979 78 E HN 1.081 nan 8.360 nan 0.000 0.443 79 G N 3.167 111.959 108.800 -0.014 0.000 2.195 79 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 79 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 79 G C 0.267 175.159 174.900 -0.013 0.000 0.984 79 G CA 0.119 45.211 45.100 -0.014 0.000 0.633 79 G HN 0.511 nan 8.290 nan 0.000 0.525 80 V N 1.976 121.883 119.914 -0.013 0.000 2.585 80 V HA 0.458 4.578 4.120 -0.000 0.000 0.296 80 V C 1.638 177.727 176.094 -0.009 0.000 1.035 80 V CA 1.528 63.821 62.300 -0.011 0.000 1.084 80 V CB 1.228 33.045 31.823 -0.011 0.000 0.953 80 V HN 0.834 nan 8.190 nan 0.000 0.483 81 T N -1.293 113.256 114.554 -0.008 0.000 2.966 81 T HA -0.046 4.304 4.350 -0.000 0.000 0.254 81 T C 1.470 176.168 174.700 -0.004 0.000 0.961 81 T CA 0.541 62.637 62.100 -0.006 0.000 0.915 81 T CB 0.095 68.960 68.868 -0.006 0.000 1.186 81 T HN 0.689 nan 8.240 nan 0.000 0.505 82 T N 1.247 115.798 114.554 -0.005 0.000 3.043 82 T HA 0.341 4.691 4.350 -0.000 0.000 0.263 82 T C 0.728 175.428 174.700 -0.000 0.000 1.094 82 T CA 0.556 62.655 62.100 -0.002 0.000 1.127 82 T CB -0.542 68.323 68.868 -0.004 0.000 0.905 82 T HN 0.656 nan 8.240 nan 0.000 0.490 83 V N -1.195 118.718 119.914 -0.001 0.000 3.130 83 V HA 0.864 4.984 4.120 -0.000 0.000 0.310 83 V C -1.349 174.745 176.094 0.001 0.000 1.158 83 V CA -1.618 60.683 62.300 0.001 0.000 1.029 83 V CB 2.335 34.159 31.823 0.002 0.000 1.057 83 V HN 0.587 nan 8.190 nan 0.000 0.436 84 K N 0.556 120.958 120.400 0.003 0.000 2.512 84 K HA 0.743 5.062 4.320 -0.000 0.000 0.263 84 K C -3.321 173.283 176.600 0.006 0.000 0.966 84 K CA -2.054 54.235 56.287 0.004 0.000 0.851 84 K CB 1.969 34.470 32.500 0.003 0.000 1.395 84 K HN 0.422 nan 8.250 nan 0.000 0.440 85 P HA -0.057 nan 4.420 nan 0.000 0.263 85 P C 0.577 177.884 177.300 0.012 0.000 1.175 85 P CA 1.922 65.029 63.100 0.012 0.000 0.761 85 P CB 0.421 32.128 31.700 0.011 0.000 0.794 86 G N 1.655 110.464 108.800 0.014 0.000 2.217 86 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 86 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 86 G C 0.096 175.001 174.900 0.009 0.000 0.990 86 G CA -0.225 44.882 45.100 0.012 0.000 0.627 86 G HN 0.511 nan 8.290 nan 0.000 0.522 87 D N 0.846 121.251 120.400 0.009 0.000 2.414 87 D HA 0.401 5.041 4.640 -0.000 0.000 0.242 87 D C 0.594 176.898 176.300 0.007 0.000 1.129 87 D CA 0.206 54.211 54.000 0.008 0.000 0.885 87 D CB 1.001 41.806 40.800 0.008 0.000 1.198 87 D HN 0.418 nan 8.370 nan 0.000 0.437 88 K N 1.587 121.993 120.400 0.009 0.000 2.258 88 K HA 0.407 4.727 4.320 -0.000 0.000 0.284 88 K C -0.629 175.979 176.600 0.013 0.000 1.051 88 K CA -0.571 55.722 56.287 0.010 0.000 0.923 88 K CB 0.534 33.043 32.500 0.015 0.000 1.046 88 K HN 0.275 nan 8.250 nan 0.000 0.474 89 V N 1.417 121.337 119.914 0.010 0.000 3.130 89 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 89 V C -0.743 175.361 176.094 0.016 0.000 1.158 89 V CA -1.073 61.235 62.300 0.013 0.000 1.029 89 V CB 1.779 33.606 31.823 0.007 0.000 1.057 89 V HN 0.687 nan 8.190 nan 0.000 0.436 90 I N 3.194 123.776 120.570 0.021 0.000 2.439 90 I HA 0.455 4.625 4.170 -0.000 0.000 0.285 90 I C -2.561 173.563 176.117 0.013 0.000 1.021 90 I CA -1.992 59.325 61.300 0.029 0.000 1.091 90 I CB 2.833 40.864 38.000 0.053 0.000 1.242 90 I HN 0.559 nan 8.210 nan 0.000 0.439 91 P HA 0.207 nan 4.420 nan 0.000 0.271 91 P C -1.180 176.105 177.300 -0.026 0.000 1.216 91 P CA -0.111 62.991 63.100 0.003 0.000 0.776 91 P CB 0.991 32.709 31.700 0.030 0.000 0.881 92 L N 3.937 125.106 121.223 -0.091 0.000 2.325 92 L HA 0.382 4.722 4.340 -0.000 0.000 0.281 92 L C 1.609 178.315 176.870 -0.272 0.000 1.004 92 L CA -0.805 53.880 54.840 -0.258 0.000 0.823 92 L CB 0.955 42.829 42.059 -0.307 0.000 1.236 92 L HN 0.354 nan 8.230 nan 0.000 0.415 93 F N 1.869 121.657 119.950 -0.271 0.000 2.367 93 F HA 0.142 4.668 4.527 -0.000 0.000 0.298 93 F C 0.516 176.153 175.800 -0.272 0.000 1.094 93 F CA 0.013 57.856 58.000 -0.261 0.000 1.409 93 F CB 0.000 38.819 39.000 -0.303 0.000 1.064 93 F HN 0.290 nan 8.300 nan 0.000 0.528 94 L N 3.514 124.101 121.223 -1.061 0.000 2.283 94 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 94 L C -2.805 173.803 176.870 -0.436 0.000 1.033 94 L CA -2.498 51.949 54.840 -0.655 0.000 0.848 94 L CB 0.474 42.061 42.059 -0.787 0.000 1.226 94 L HN -0.212 nan 8.230 nan 0.000 0.429 95 P HA 0.163 nan 4.420 nan 0.000 0.272 95 P C -1.495 175.736 177.300 -0.115 0.000 1.240 95 P CA -0.281 62.723 63.100 -0.160 0.000 0.791 95 P CB 0.436 32.070 31.700 -0.110 0.000 0.978 96 Q N 0.939 120.690 119.800 -0.081 0.000 3.244 96 Q HA 0.196 4.536 4.340 -0.000 0.000 0.249 96 Q C 0.338 176.315 176.000 -0.037 0.000 0.951 96 Q CA -0.306 55.467 55.803 -0.049 0.000 0.740 96 Q CB -0.284 28.434 28.738 -0.032 0.000 1.334 96 Q HN 0.670 nan 8.270 nan 0.000 0.448 97 C N 1.667 120.945 119.300 -0.037 0.000 2.485 97 C HA 0.158 4.618 4.460 -0.000 0.000 0.283 97 C C 1.152 176.129 174.990 -0.022 0.000 1.478 97 C CA 0.217 59.217 59.018 -0.031 0.000 1.741 97 C CB -1.007 26.714 27.740 -0.032 0.000 1.675 97 C HN 1.051 nan 8.230 nan 0.000 0.573 98 R N 0.094 120.584 120.500 -0.018 0.000 4.018 98 R HA -0.251 4.088 4.340 -0.000 0.000 0.353 98 R C 0.678 176.972 176.300 -0.011 0.000 1.214 98 R CA 1.924 58.017 56.100 -0.012 0.000 1.059 98 R CB -1.950 28.344 30.300 -0.009 0.000 1.512 98 R HN 0.792 nan 8.270 nan 0.000 0.566 99 E N -0.775 119.417 120.200 -0.013 0.000 2.606 99 E HA 0.071 4.420 4.350 -0.000 0.000 0.224 99 E C 0.595 177.189 176.600 -0.011 0.000 0.930 99 E CA 0.351 56.744 56.400 -0.011 0.000 1.125 99 E CB 0.658 30.351 29.700 -0.013 0.000 1.123 99 E HN 0.488 nan 8.360 nan 0.000 0.522 100 C N 0.010 119.302 119.300 -0.013 0.000 2.347 100 C HA 0.379 4.838 4.460 -0.000 0.000 0.366 100 C C 1.767 176.751 174.990 -0.009 0.000 1.241 100 C CA -0.896 58.115 59.018 -0.012 0.000 2.360 100 C CB 0.845 28.576 27.740 -0.015 0.000 2.290 100 C HN 0.135 nan 8.230 nan 0.000 0.587 101 N N 0.905 119.600 118.700 -0.008 0.000 2.094 101 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 101 N C 1.979 177.487 175.510 -0.004 0.000 1.023 101 N CA 2.171 55.218 53.050 -0.005 0.000 0.857 101 N CB -0.813 37.671 38.487 -0.005 0.000 1.013 101 N HN 0.914 nan 8.380 nan 0.000 0.426 102 A N 0.597 123.413 122.820 -0.006 0.000 1.877 102 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 102 A C 2.733 180.315 177.584 -0.003 0.000 1.186 102 A CA 1.357 53.392 52.037 -0.004 0.000 0.620 102 A CB -1.024 17.973 19.000 -0.006 0.000 0.822 102 A HN 0.445 nan 8.150 nan 0.000 0.443 103 C N -1.032 118.264 119.300 -0.006 0.000 2.429 103 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 103 C C 2.859 177.848 174.990 -0.002 0.000 1.262 103 C CA 1.082 60.096 59.018 -0.006 0.000 1.733 103 C CB -1.290 26.443 27.740 -0.011 0.000 2.010 103 C HN 0.582 nan 8.230 nan 0.000 0.483 104 R N 0.442 120.941 120.500 -0.003 0.000 2.148 104 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 104 R C 0.730 177.031 176.300 0.001 0.000 1.103 104 R CA 0.406 56.505 56.100 -0.001 0.000 0.983 104 R CB -0.345 29.954 30.300 -0.002 0.000 0.874 104 R HN 0.481 nan 8.270 nan 0.000 0.451 105 N N 1.635 120.336 118.700 0.001 0.000 2.475 105 N HA 0.003 4.742 4.740 -0.000 0.000 0.267 105 N C -1.742 173.771 175.510 0.005 0.000 1.169 105 N CA -1.503 51.549 53.050 0.003 0.000 0.947 105 N CB 1.380 39.869 38.487 0.003 0.000 1.061 105 N HN -0.038 nan 8.380 nan 0.000 0.466 106 P HA 0.006 nan 4.420 nan 0.000 0.234 106 P C -0.383 176.922 177.300 0.009 0.000 1.167 106 P CA 0.885 63.990 63.100 0.008 0.000 0.763 106 P CB 0.530 32.234 31.700 0.008 0.000 0.835 107 D N -0.231 120.174 120.400 0.009 0.000 2.559 107 D HA 0.277 4.916 4.640 -0.000 0.000 0.234 107 D C 0.925 177.231 176.300 0.010 0.000 1.226 107 D CA 0.132 54.138 54.000 0.010 0.000 0.830 107 D CB 0.759 41.564 40.800 0.010 0.000 1.028 107 D HN 0.130 nan 8.370 nan 0.000 0.492 108 G N 0.615 109.420 108.800 0.009 0.000 2.730 108 G HA2 0.423 4.383 3.960 -0.000 0.000 0.289 108 G HA3 0.423 4.383 3.960 -0.000 0.000 0.289 108 G C 0.322 175.230 174.900 0.013 0.000 1.341 108 G CA -0.574 44.532 45.100 0.009 0.000 0.932 108 G HN 0.045 nan 8.290 nan 0.000 0.481 109 N N -1.390 117.318 118.700 0.014 0.000 1.842 109 N HA -0.021 4.719 4.740 -0.000 0.000 0.226 109 N C -0.358 175.157 175.510 0.009 0.000 1.431 109 N CA -0.219 52.842 53.050 0.019 0.000 0.722 109 N CB 0.011 38.522 38.487 0.040 0.000 1.040 109 N HN 0.390 nan 8.380 nan 0.000 0.534 110 L N 3.019 124.245 121.223 0.005 0.000 2.375 110 L HA 0.384 4.724 4.340 -0.000 0.000 0.276 110 L C 0.206 177.066 176.870 -0.017 0.000 1.162 110 L CA -0.772 54.066 54.840 -0.004 0.000 0.991 110 L CB -0.665 41.395 42.059 0.002 0.000 1.315 110 L HN 0.347 nan 8.230 nan 0.000 0.431 111 C N 4.075 123.357 119.300 -0.030 0.000 2.665 111 C HA -0.013 4.447 4.460 -0.000 0.000 0.416 111 C C 2.233 177.204 174.990 -0.033 0.000 1.305 111 C CA -0.169 58.829 59.018 -0.034 0.000 1.903 111 C CB -0.327 27.383 27.740 -0.050 0.000 2.704 111 C HN 0.912 nan 8.230 nan 0.000 0.629 112 I N 3.479 124.032 120.570 -0.028 0.000 2.916 112 I HA -0.068 4.102 4.170 -0.000 0.000 0.267 112 I C 2.090 178.187 176.117 -0.033 0.000 1.263 112 I CA 1.187 62.471 61.300 -0.026 0.000 1.471 112 I CB -0.289 37.697 38.000 -0.022 0.000 1.089 112 I HN 0.745 nan 8.210 nan 0.000 0.468 113 R N -0.019 120.457 120.500 -0.041 0.000 2.317 113 R HA 0.167 4.507 4.340 -0.000 0.000 0.208 113 R C 0.618 176.885 176.300 -0.054 0.000 0.914 113 R CA -0.153 55.919 56.100 -0.047 0.000 1.060 113 R CB 0.061 30.330 30.300 -0.052 0.000 1.015 113 R HN 0.204 nan 8.270 nan 0.000 0.498 114 S N 1.611 117.280 115.700 -0.052 0.000 2.549 114 S HA -0.047 4.423 4.470 -0.000 0.000 0.286 114 S C 0.025 174.596 174.600 -0.048 0.000 1.314 114 S CA -0.126 58.042 58.200 -0.053 0.000 1.062 114 S CB 0.801 63.977 63.200 -0.040 0.000 0.865 114 S HN 0.106 nan 8.310 nan 0.000 0.498 115 D N 2.927 123.292 120.400 -0.059 0.000 2.494 115 D HA 0.262 4.902 4.640 -0.000 0.000 0.217 115 D C 0.317 176.574 176.300 -0.072 0.000 1.153 115 D CA -0.530 53.432 54.000 -0.064 0.000 0.954 115 D CB -0.389 40.364 40.800 -0.079 0.000 1.034 115 D HN 0.484 nan 8.370 nan 0.000 0.518 119 G N 2.428 111.213 108.800 -0.025 0.000 2.305 119 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.287 119 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.287 119 G C 0.886 175.776 174.900 -0.017 0.000 1.036 119 G CA 0.658 45.747 45.100 -0.018 0.000 0.887 119 G HN 0.712 nan 8.290 nan 0.000 0.505 120 R N 0.076 120.572 120.500 -0.006 0.000 2.075 120 R HA 0.215 4.554 4.340 -0.000 0.000 0.232 120 R C 2.209 178.551 176.300 0.071 0.000 1.126 120 R CA 0.926 57.037 56.100 0.019 0.000 0.963 120 R CB -0.159 30.149 30.300 0.013 0.000 0.858 120 R HN 1.471 nan 8.270 nan 0.000 0.435 121 G N 0.931 109.781 108.800 0.083 0.000 2.198 121 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 121 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 121 G C 0.053 175.095 174.900 0.236 0.000 1.042 121 G CA 0.335 45.554 45.100 0.199 0.000 0.791 121 G HN 0.351 nan 8.290 nan 0.000 0.502 122 V N -3.917 116.037 119.914 0.067 0.000 3.156 122 V HA 0.891 5.010 4.120 -0.000 0.000 0.310 122 V C 0.746 176.717 176.094 -0.205 0.000 1.234 122 V CA -1.587 60.659 62.300 -0.091 0.000 1.065 122 V CB 1.691 33.489 31.823 -0.042 0.000 1.088 122 V HN 0.249 nan 8.190 nan 0.000 0.451 123 L N 0.164 121.209 121.223 -0.296 0.000 2.544 123 L HA 0.649 4.988 4.340 -0.000 0.000 0.256 123 L C 2.207 178.994 176.870 -0.139 0.000 1.097 123 L CA -0.204 54.492 54.840 -0.241 0.000 0.812 123 L CB 0.939 42.824 42.059 -0.290 0.000 1.440 123 L HN 0.917 nan 8.230 nan 0.000 0.496 124 A N 0.435 123.188 122.820 -0.110 0.000 1.986 124 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 124 A C 1.493 179.037 177.584 -0.068 0.000 1.171 124 A CA 2.068 54.059 52.037 -0.077 0.000 0.640 124 A CB -0.741 18.219 19.000 -0.067 0.000 0.811 124 A HN 0.900 nan 8.150 nan 0.000 0.451 125 D N -2.087 118.266 120.400 -0.078 0.000 2.340 125 D HA 0.261 4.901 4.640 -0.000 0.000 0.220 125 D C 1.110 177.375 176.300 -0.059 0.000 1.039 125 D CA 0.829 54.792 54.000 -0.063 0.000 0.866 125 D CB -0.740 40.022 40.800 -0.063 0.000 0.913 125 D HN 0.851 nan 8.370 nan 0.000 0.523 126 G N 0.198 108.958 108.800 -0.067 0.000 2.143 126 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 126 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 126 G C 0.361 175.228 174.900 -0.055 0.000 0.991 126 G CA 0.717 45.787 45.100 -0.050 0.000 0.689 126 G HN 0.827 nan 8.290 nan 0.000 0.522 127 T N -2.118 112.380 114.554 -0.092 0.000 2.930 127 T HA 0.815 5.165 4.350 -0.000 0.000 0.290 127 T C 0.218 174.823 174.700 -0.158 0.000 1.052 127 T CA 0.325 62.368 62.100 -0.095 0.000 1.017 127 T CB 2.270 71.090 68.868 -0.080 0.000 1.137 127 T HN 1.118 nan 8.240 nan 0.000 0.511 128 T N -0.658 113.829 114.554 -0.112 0.000 2.936 128 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 128 T C 0.483 175.146 174.700 -0.060 0.000 1.003 128 T CA -1.126 60.935 62.100 -0.065 0.000 1.005 128 T CB 1.383 70.277 68.868 0.044 0.000 1.097 128 T HN 0.547 nan 8.240 nan 0.000 0.532 129 R N -0.699 119.795 120.500 -0.010 0.000 2.509 129 R HA 0.316 4.656 4.340 -0.000 0.000 0.297 129 R C -0.751 175.392 176.300 -0.261 0.000 0.951 129 R CA -0.121 55.858 56.100 -0.201 0.000 1.103 129 R CB 0.112 30.235 30.300 -0.294 0.000 1.283 129 R HN 0.642 nan 8.270 nan 0.000 0.534 130 F N 0.450 120.433 119.950 0.055 0.000 2.458 130 F HA 0.478 5.005 4.527 -0.000 0.000 0.330 130 F C 0.556 176.347 175.800 -0.016 0.000 1.082 130 F CA -0.705 57.280 58.000 -0.025 0.000 0.995 130 F CB 2.069 41.004 39.000 -0.109 0.000 1.170 130 F HN -0.346 nan 8.300 nan 0.000 0.478 131 T N 1.126 115.803 114.554 0.204 0.000 2.916 131 T HA 0.448 4.798 4.350 -0.000 0.000 0.305 131 T C -1.807 172.965 174.700 0.121 0.000 1.119 131 T CA -0.671 61.505 62.100 0.127 0.000 1.008 131 T CB 1.784 70.707 68.868 0.093 0.000 1.129 131 T HN 0.776 nan 8.240 nan 0.000 0.480 132 C N 3.530 122.911 119.300 0.136 0.000 2.607 132 C HA 0.541 5.001 4.460 -0.000 0.000 0.350 132 C C -0.515 174.625 174.990 0.250 0.000 1.101 132 C CA -0.674 58.455 59.018 0.185 0.000 1.282 132 C CB -0.462 27.384 27.740 0.177 0.000 1.825 132 C HN 1.053 nan 8.230 nan 0.000 0.460 133 K N 4.316 124.834 120.400 0.197 0.000 3.278 133 K HA -0.191 4.129 4.320 -0.000 0.000 0.270 133 K C 0.937 177.618 176.600 0.134 0.000 0.955 133 K CA 0.999 57.380 56.287 0.157 0.000 0.723 133 K CB -1.582 31.017 32.500 0.165 0.000 1.382 133 K HN 1.920 nan 8.250 nan 0.000 0.461 134 G N 0.176 109.041 108.800 0.109 0.000 2.283 134 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.280 134 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.280 134 G C -0.202 174.760 174.900 0.103 0.000 1.029 134 G CA 1.103 46.256 45.100 0.089 0.000 0.840 134 G HN 0.342 nan 8.290 nan 0.000 0.505 135 K N 0.332 120.814 120.400 0.137 0.000 2.443 135 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 135 K C -2.433 174.237 176.600 0.116 0.000 0.933 135 K CA -2.123 54.253 56.287 0.148 0.000 0.792 135 K CB 2.849 35.496 32.500 0.246 0.000 1.185 135 K HN -0.017 nan 8.250 nan 0.000 0.425 136 P HA 0.120 nan 4.420 nan 0.000 0.281 136 P C -0.689 176.606 177.300 -0.008 0.000 1.252 136 P CA -0.406 62.705 63.100 0.019 0.000 0.778 136 P CB 1.063 32.739 31.700 -0.041 0.000 0.895 137 V N 4.958 124.893 119.914 0.036 0.000 2.472 137 V HA 0.208 4.328 4.120 -0.000 0.000 0.290 137 V C 0.628 176.782 176.094 0.101 0.000 1.037 137 V CA -0.496 61.829 62.300 0.042 0.000 0.908 137 V CB 0.461 32.281 31.823 -0.006 0.000 0.985 137 V HN 0.583 nan 8.190 nan 0.000 0.454 138 H N 2.747 121.897 119.070 0.134 0.000 2.597 138 H HA 0.405 4.961 4.556 -0.000 0.000 0.370 138 H C 0.217 175.708 175.328 0.271 0.000 1.281 138 H CA -0.053 56.118 56.048 0.205 0.000 1.422 138 H CB 0.401 30.221 29.762 0.097 0.000 1.524 138 H HN 0.639 nan 8.280 nan 0.000 0.607 139 H N 0.127 119.398 119.070 0.335 0.000 2.517 139 H HA 0.212 4.768 4.556 -0.000 0.000 0.346 139 H C -0.894 174.610 175.328 0.294 0.000 1.222 139 H CA -0.500 55.748 56.048 0.333 0.000 1.314 139 H CB 1.506 31.386 29.762 0.197 0.000 1.609 139 H HN 0.423 nan 8.280 nan 0.000 0.571 140 F N 1.502 121.566 119.950 0.191 0.000 2.496 140 F HA 0.202 4.729 4.527 -0.000 0.000 0.341 140 F C -0.041 175.804 175.800 0.075 0.000 1.134 140 F CA -0.685 57.363 58.000 0.080 0.000 0.968 140 F CB 0.550 39.566 39.000 0.025 0.000 1.205 140 F HN 0.617 nan 8.300 nan 0.000 0.436 141 M N 6.631 125.946 119.600 -0.475 0.000 2.212 141 M HA -0.373 4.107 4.480 -0.000 0.000 0.193 141 M C 0.327 176.552 176.300 -0.126 0.000 0.493 141 M CA 0.701 55.749 55.300 -0.421 0.000 0.427 141 M CB -1.128 31.003 32.600 -0.782 0.000 1.120 141 M HN 0.812 nan 8.290 nan 0.000 0.929 142 N N -2.080 116.602 118.700 -0.029 0.000 2.708 142 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 142 N C 0.576 176.133 175.510 0.078 0.000 1.123 142 N CA 1.696 54.757 53.050 0.018 0.000 0.739 142 N CB -1.160 37.306 38.487 -0.034 0.000 1.113 142 N HN 0.900 nan 8.380 nan 0.000 0.561 143 T N -5.995 108.643 114.554 0.139 0.000 3.422 143 T HA 0.259 4.609 4.350 -0.000 0.000 0.179 143 T C 0.058 174.882 174.700 0.207 0.000 0.946 143 T CA 0.687 62.882 62.100 0.160 0.000 1.025 143 T CB 0.686 69.647 68.868 0.155 0.000 1.298 143 T HN 0.223 nan 8.240 nan 0.000 0.312 144 S N 1.620 117.438 115.700 0.197 0.000 3.598 144 S HA -0.072 4.398 4.470 -0.000 0.000 0.602 144 S C 0.601 175.215 174.600 0.024 0.000 0.614 144 S CA 0.552 58.824 58.200 0.120 0.000 1.417 144 S CB -1.539 61.756 63.200 0.159 0.000 0.922 144 S HN 1.271 nan 8.310 nan 0.000 0.924 145 T N -1.615 112.890 114.554 -0.083 0.000 3.044 145 T HA 0.330 4.680 4.350 -0.000 0.000 0.260 145 T C 0.342 175.097 174.700 0.092 0.000 1.019 145 T CA -0.198 61.873 62.100 -0.048 0.000 0.921 145 T CB -0.141 68.703 68.868 -0.040 0.000 1.053 145 T HN 0.555 nan 8.240 nan 0.000 0.533 146 F N 2.988 122.966 119.950 0.046 0.000 2.733 146 F HA 0.435 4.962 4.527 -0.000 0.000 0.344 146 F C 0.894 176.662 175.800 -0.052 0.000 1.179 146 F CA -0.561 57.516 58.000 0.130 0.000 1.316 146 F CB -0.012 39.029 39.000 0.069 0.000 1.577 146 F HN 0.198 nan 8.300 nan 0.000 0.591 147 T N -1.517 113.018 114.554 -0.031 0.000 2.886 147 T HA 0.102 4.452 4.350 -0.000 0.000 0.330 147 T C 0.640 174.985 174.700 -0.592 0.000 1.488 147 T CA -0.561 61.384 62.100 -0.258 0.000 1.054 147 T CB 1.435 70.159 68.868 -0.239 0.000 1.348 147 T HN 0.379 nan 8.240 nan 0.000 0.489 148 E N 1.016 120.865 120.200 -0.585 0.000 2.204 148 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 148 E C -0.510 175.576 176.600 -0.857 0.000 0.990 148 E CA 1.150 57.020 56.400 -0.883 0.000 0.821 148 E CB 0.150 29.643 29.700 -0.346 0.000 0.750 148 E HN 0.544 nan 8.360 nan 0.000 0.477 149 Y N -1.467 118.674 120.300 -0.265 0.000 2.544 149 Y HA 0.353 4.903 4.550 -0.000 0.000 0.342 149 Y C -0.028 175.892 175.900 0.032 0.000 1.062 149 Y CA -0.737 57.292 58.100 -0.118 0.000 1.023 149 Y CB 2.561 40.989 38.460 -0.054 0.000 1.308 149 Y HN -0.309 nan 8.280 nan 0.000 0.457 150 T N 1.149 115.833 114.554 0.217 0.000 2.841 150 T HA 0.784 5.134 4.350 -0.000 0.000 0.296 150 T C -2.075 172.723 174.700 0.163 0.000 1.166 150 T CA -0.564 61.712 62.100 0.294 0.000 1.007 150 T CB 1.317 70.329 68.868 0.241 0.000 1.253 150 T HN 0.348 nan 8.240 nan 0.000 0.511 151 V N 3.339 123.315 119.914 0.103 0.000 2.525 151 V HA 0.693 4.813 4.120 -0.000 0.000 0.299 151 V C 0.038 176.165 176.094 0.055 0.000 1.034 151 V CA -0.700 61.625 62.300 0.041 0.000 0.863 151 V CB 1.179 32.981 31.823 -0.035 0.000 0.999 151 V HN 0.860 nan 8.190 nan 0.000 0.423 152 V N 0.345 120.277 119.914 0.029 0.000 3.113 152 V HA 0.716 4.836 4.120 -0.000 0.000 0.316 152 V C -0.380 175.697 176.094 -0.029 0.000 1.125 152 V CA -0.876 61.429 62.300 0.009 0.000 1.026 152 V CB 2.151 33.986 31.823 0.021 0.000 1.080 152 V HN 0.666 nan 8.190 nan 0.000 0.444 153 D N 0.630 121.003 120.400 -0.045 0.000 2.329 153 D HA 0.167 4.807 4.640 -0.000 0.000 0.246 153 D C 0.855 177.132 176.300 -0.039 0.000 1.111 153 D CA 0.128 54.097 54.000 -0.050 0.000 0.941 153 D CB 1.998 42.762 40.800 -0.061 0.000 1.169 153 D HN 0.912 nan 8.370 nan 0.000 0.441 154 E N 0.388 120.568 120.200 -0.035 0.000 2.153 154 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 154 E C 1.584 178.164 176.600 -0.033 0.000 0.988 154 E CA 0.961 57.344 56.400 -0.028 0.000 0.811 154 E CB 0.196 29.881 29.700 -0.024 0.000 0.746 154 E HN 0.416 nan 8.360 nan 0.000 0.466 155 S N -0.501 115.176 115.700 -0.040 0.000 2.469 155 S HA -0.048 4.422 4.470 -0.000 0.000 0.238 155 S C 1.542 176.106 174.600 -0.061 0.000 0.998 155 S CA 0.787 58.959 58.200 -0.046 0.000 0.957 155 S CB 0.205 63.376 63.200 -0.049 0.000 0.764 155 S HN -0.020 nan 8.310 nan 0.000 0.514 156 S N 0.953 116.617 115.700 -0.060 0.000 2.526 156 S HA 0.492 4.962 4.470 -0.000 0.000 0.245 156 S C -0.492 174.075 174.600 -0.055 0.000 1.103 156 S CA -0.512 57.643 58.200 -0.074 0.000 1.095 156 S CB 0.335 63.494 63.200 -0.068 0.000 0.826 156 S HN 0.308 nan 8.310 nan 0.000 0.468 157 V N 1.422 121.311 119.914 -0.042 0.000 2.686 157 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 157 V C -0.492 175.591 176.094 -0.018 0.000 1.065 157 V CA -0.961 61.324 62.300 -0.025 0.000 0.894 157 V CB 1.712 33.526 31.823 -0.014 0.000 1.004 157 V HN 0.307 nan 8.190 nan 0.000 0.424 158 A N 3.777 126.593 122.820 -0.007 0.000 2.319 158 A HA 0.712 5.032 4.320 -0.000 0.000 0.310 158 A C -0.414 177.180 177.584 0.016 0.000 1.152 158 A CA -0.693 51.349 52.037 0.008 0.000 0.783 158 A CB 1.059 20.072 19.000 0.023 0.000 1.184 158 A HN 0.813 nan 8.150 nan 0.000 0.474 159 K N 3.676 124.086 120.400 0.016 0.000 2.258 159 K HA 0.577 4.897 4.320 -0.000 0.000 0.284 159 K C -0.386 176.230 176.600 0.026 0.000 1.051 159 K CA -0.307 55.991 56.287 0.017 0.000 0.923 159 K CB 0.340 32.848 32.500 0.013 0.000 1.046 159 K HN 0.746 nan 8.250 nan 0.000 0.474 160 I N -0.763 119.824 120.570 0.028 0.000 3.170 160 I HA 0.395 4.565 4.170 -0.000 0.000 0.312 160 I C -0.211 175.924 176.117 0.030 0.000 1.085 160 I CA -1.172 60.149 61.300 0.036 0.000 0.999 160 I CB 1.375 39.403 38.000 0.047 0.000 1.233 160 I HN 0.502 nan 8.210 nan 0.000 0.467 161 D N 2.180 122.600 120.400 0.033 0.000 2.487 161 D HA -0.063 4.577 4.640 -0.000 0.000 0.243 161 D C 0.563 176.878 176.300 0.024 0.000 1.154 161 D CA 0.380 54.395 54.000 0.025 0.000 0.876 161 D CB 0.938 41.753 40.800 0.025 0.000 1.161 161 D HN 0.534 nan 8.370 nan 0.000 0.478 162 D N 3.208 123.618 120.400 0.016 0.000 2.182 162 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 162 D C 1.340 177.650 176.300 0.017 0.000 0.986 162 D CA 0.985 54.994 54.000 0.015 0.000 0.847 162 D CB 0.066 40.871 40.800 0.009 0.000 0.942 162 D HN 0.511 nan 8.370 nan 0.000 0.467 163 A N 0.479 123.308 122.820 0.014 0.000 2.238 163 A HA 0.346 4.666 4.320 -0.000 0.000 0.208 163 A C 1.122 178.724 177.584 0.031 0.000 1.177 163 A CA 0.219 52.264 52.037 0.013 0.000 0.804 163 A CB -0.154 18.844 19.000 -0.002 0.000 0.823 163 A HN 0.146 nan 8.150 nan 0.000 0.482 164 A N 1.323 124.172 122.820 0.048 0.000 2.484 164 A HA 0.495 4.815 4.320 -0.000 0.000 0.268 164 A C -2.517 175.116 177.584 0.082 0.000 1.114 164 A CA -1.120 50.969 52.037 0.086 0.000 0.780 164 A CB -0.391 18.661 19.000 0.087 0.000 1.061 164 A HN 0.182 nan 8.150 nan 0.000 0.505 165 P HA 0.067 nan 4.420 nan 0.000 0.264 165 P C -1.728 175.605 177.300 0.053 0.000 1.236 165 P CA -0.913 62.239 63.100 0.086 0.000 0.811 165 P CB 0.483 32.261 31.700 0.131 0.000 0.840 166 P HA -0.208 nan 4.420 nan 0.000 0.221 166 P C 1.005 178.316 177.300 0.019 0.000 1.145 166 P CA 1.422 64.537 63.100 0.026 0.000 0.795 166 P CB 0.097 31.815 31.700 0.031 0.000 0.775 167 E N 0.842 121.054 120.200 0.020 0.000 2.481 167 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 167 E C 1.245 177.833 176.600 -0.019 0.000 1.047 167 E CA 0.670 57.078 56.400 0.013 0.000 0.867 167 E CB -0.136 29.577 29.700 0.021 0.000 0.858 167 E HN 0.305 nan 8.360 nan 0.000 0.513 168 K N 0.517 120.885 120.400 -0.053 0.000 2.312 168 K HA 0.077 4.397 4.320 -0.000 0.000 0.206 168 K C 2.089 178.525 176.600 -0.273 0.000 1.121 168 K CA 0.862 57.052 56.287 -0.162 0.000 0.923 168 K CB 0.186 32.584 32.500 -0.170 0.000 1.162 168 K HN 0.059 nan 8.250 nan 0.000 0.478 169 V N 1.080 120.848 119.914 -0.244 0.000 3.383 169 V HA -0.137 3.983 4.120 -0.000 0.000 0.272 169 V C 2.155 178.202 176.094 -0.079 0.000 1.181 169 V CA 1.049 63.217 62.300 -0.219 0.000 1.171 169 V CB -1.724 30.039 31.823 -0.099 0.000 0.800 169 V HN 0.458 nan 8.190 nan 0.000 0.515 170 C N -0.832 118.441 119.300 -0.045 0.000 2.432 170 C HA 0.098 4.558 4.460 -0.000 0.000 0.282 170 C C 2.347 177.361 174.990 0.039 0.000 1.388 170 C CA 0.193 59.220 59.018 0.016 0.000 1.777 170 C CB -1.748 26.010 27.740 0.030 0.000 1.882 170 C HN 0.561 nan 8.230 nan 0.000 0.520 171 L N 0.881 122.103 121.223 -0.001 0.000 2.353 171 L HA -0.007 4.333 4.340 -0.000 0.000 0.220 171 L C 2.367 179.322 176.870 0.141 0.000 1.133 171 L CA 1.242 56.114 54.840 0.053 0.000 0.798 171 L CB -0.529 41.529 42.059 -0.002 0.000 0.922 171 L HN 0.377 nan 8.230 nan 0.000 0.445 172 I N -0.153 120.481 120.570 0.108 0.000 3.444 172 I HA -0.074 4.096 4.170 -0.000 0.000 0.287 172 I C 2.061 178.367 176.117 0.315 0.000 1.302 172 I CA 0.618 62.038 61.300 0.200 0.000 1.368 172 I CB -0.383 37.695 38.000 0.131 0.000 1.048 172 I HN 0.198 nan 8.210 nan 0.000 0.487 173 G N -0.963 108.017 108.800 0.300 0.000 2.986 173 G HA2 0.025 3.985 3.960 -0.000 0.000 0.213 173 G HA3 0.025 3.985 3.960 -0.000 0.000 0.213 173 G C 0.763 176.015 174.900 0.587 0.000 1.156 173 G CA 0.590 45.902 45.100 0.353 0.000 0.763 173 G HN 0.479 nan 8.290 nan 0.000 0.547 174 C N -2.359 117.301 119.300 0.600 0.000 3.322 174 C HA 0.430 4.890 4.460 -0.000 0.000 0.176 174 C C 2.779 178.002 174.990 0.388 0.000 2.619 174 C CA 1.664 61.089 59.018 0.677 0.000 0.958 174 C CB -0.479 27.547 27.740 0.477 0.000 1.325 174 C HN 0.410 nan 8.230 nan 0.000 0.682 175 G N 1.056 109.997 108.800 0.235 0.000 2.802 175 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.222 175 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.222 175 G C 1.325 176.282 174.900 0.095 0.000 1.248 175 G CA 1.898 47.082 45.100 0.140 0.000 0.787 175 G HN 0.749 nan 8.290 nan 0.000 0.643 176 F N 1.646 121.580 119.950 -0.027 0.000 2.102 176 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 176 F C 3.059 178.768 175.800 -0.151 0.000 1.105 176 F CA 2.004 59.929 58.000 -0.124 0.000 1.239 176 F CB -0.276 38.593 39.000 -0.219 0.000 0.991 176 F HN 0.173 nan 8.300 nan 0.000 0.474 177 S N -0.182 115.426 115.700 -0.152 0.000 2.370 177 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 177 S C 1.921 176.239 174.600 -0.471 0.000 1.033 177 S CA 1.889 59.853 58.200 -0.393 0.000 1.011 177 S CB -0.721 62.194 63.200 -0.475 0.000 0.852 177 S HN 0.513 nan 8.310 nan 0.000 0.457 178 T N 1.452 115.841 114.554 -0.274 0.000 2.643 178 T HA -0.069 4.280 4.350 -0.000 0.000 0.264 178 T C 2.060 176.652 174.700 -0.179 0.000 1.045 178 T CA 1.418 63.428 62.100 -0.149 0.000 1.155 178 T CB -1.036 67.870 68.868 0.063 0.000 0.863 178 T HN 0.534 nan 8.240 nan 0.000 0.420 179 G N -0.066 108.611 108.800 -0.206 0.000 2.480 179 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 179 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 179 G C 1.399 176.095 174.900 -0.340 0.000 1.200 179 G CA 0.910 45.864 45.100 -0.243 0.000 0.782 179 G HN 0.505 nan 8.290 nan 0.000 0.554 180 Y N 1.864 121.758 120.300 -0.676 0.000 2.128 180 Y HA -0.108 4.442 4.550 -0.000 0.000 0.284 180 Y C 2.871 178.503 175.900 -0.446 0.000 1.154 180 Y CA 1.959 59.641 58.100 -0.696 0.000 1.149 180 Y CB -0.512 37.218 38.460 -1.218 0.000 0.976 180 Y HN 0.145 nan 8.280 nan 0.000 0.505 181 G N -0.682 107.970 108.800 -0.247 0.000 2.408 181 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 181 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 181 G C 1.841 176.638 174.900 -0.172 0.000 1.150 181 G CA 0.881 45.859 45.100 -0.204 0.000 0.776 181 G HN 0.612 nan 8.290 nan 0.000 0.542 182 A N 1.321 124.051 122.820 -0.151 0.000 1.903 182 A HA 0.089 4.408 4.320 -0.000 0.000 0.219 182 A C 2.819 180.420 177.584 0.028 0.000 1.191 182 A CA 2.723 54.749 52.037 -0.019 0.000 0.638 182 A CB -0.906 18.096 19.000 0.004 0.000 0.823 182 A HN 0.828 nan 8.150 nan 0.000 0.451 183 A N -1.078 121.599 122.820 -0.239 0.000 1.872 183 A HA 0.091 4.411 4.320 -0.000 0.000 0.214 183 A C 2.240 179.700 177.584 -0.207 0.000 1.187 183 A CA 1.769 53.651 52.037 -0.259 0.000 0.614 183 A CB -0.833 17.849 19.000 -0.529 0.000 0.826 183 A HN 0.435 nan 8.150 nan 0.000 0.442 184 V N 0.001 119.731 119.914 -0.307 0.000 2.407 184 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 184 V C 2.352 178.362 176.094 -0.140 0.000 1.041 184 V CA 1.997 64.141 62.300 -0.261 0.000 1.040 184 V CB -0.471 31.124 31.823 -0.380 0.000 0.671 184 V HN 0.451 nan 8.190 nan 0.000 0.455 185 K N -0.461 119.874 120.400 -0.108 0.000 2.190 185 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 185 K C 2.193 178.782 176.600 -0.017 0.000 1.045 185 K CA 1.308 57.563 56.287 -0.052 0.000 0.976 185 K CB -0.361 32.111 32.500 -0.047 0.000 0.849 185 K HN 0.387 nan 8.250 nan 0.000 0.468 186 T N 0.539 115.093 114.554 0.001 0.000 2.809 186 T HA -0.044 4.306 4.350 -0.000 0.000 0.260 186 T C 1.918 176.656 174.700 0.064 0.000 1.039 186 T CA 1.475 63.599 62.100 0.040 0.000 1.141 186 T CB -0.239 68.668 68.868 0.065 0.000 0.869 186 T HN 0.412 nan 8.240 nan 0.000 0.437 187 G N 0.612 109.465 108.800 0.087 0.000 2.662 187 G HA2 0.047 4.007 3.960 -0.000 0.000 0.212 187 G HA3 0.047 4.007 3.960 -0.000 0.000 0.212 187 G C 0.267 175.165 174.900 -0.002 0.000 1.141 187 G CA -0.203 44.948 45.100 0.085 0.000 0.797 187 G HN 0.481 nan 8.290 nan 0.000 0.531 188 K N -0.221 120.144 120.400 -0.058 0.000 3.257 188 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 188 K C -0.167 176.321 176.600 -0.186 0.000 0.984 188 K CA -0.013 56.228 56.287 -0.077 0.000 0.739 188 K CB -2.102 30.402 32.500 0.008 0.000 1.351 188 K HN 0.180 nan 8.250 nan 0.000 0.463 189 V N 2.028 121.691 119.914 -0.418 0.000 2.506 189 V HA -0.111 4.009 4.120 -0.000 0.000 0.296 189 V C 1.200 177.150 176.094 -0.239 0.000 1.004 189 V CA 0.724 62.609 62.300 -0.692 0.000 1.150 189 V CB 0.153 31.661 31.823 -0.526 0.000 0.911 189 V HN 0.198 nan 8.190 nan 0.000 0.476 190 K N 7.598 127.977 120.400 -0.036 0.000 2.202 190 K HA 0.323 4.642 4.320 -0.000 0.000 0.264 190 K C -2.247 174.374 176.600 0.035 0.000 1.010 190 K CA -1.399 54.918 56.287 0.051 0.000 0.940 190 K CB 0.638 33.214 32.500 0.126 0.000 0.983 190 K HN 0.430 nan 8.250 nan 0.000 0.475 191 P HA -0.008 nan 4.420 nan 0.000 0.275 191 P C 0.494 177.811 177.300 0.028 0.000 1.228 191 P CA 0.279 63.387 63.100 0.013 0.000 0.786 191 P CB 0.791 32.493 31.700 0.003 0.000 0.927 192 G N 1.295 110.114 108.800 0.030 0.000 2.179 192 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 192 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 192 G C 0.427 175.359 174.900 0.054 0.000 0.977 192 G CA 0.485 45.605 45.100 0.033 0.000 0.641 192 G HN 0.897 nan 8.290 nan 0.000 0.533 193 S N -0.775 114.981 115.700 0.093 0.000 2.661 193 S HA 0.728 5.198 4.470 -0.000 0.000 0.265 193 S C 0.092 174.781 174.600 0.149 0.000 1.225 193 S CA 0.557 58.844 58.200 0.146 0.000 0.986 193 S CB 1.794 65.174 63.200 0.300 0.000 1.008 193 S HN 0.579 nan 8.310 nan 0.000 0.565 194 T N 0.655 115.316 114.554 0.179 0.000 2.807 194 T HA 0.616 4.966 4.350 -0.000 0.000 0.279 194 T C -0.744 174.096 174.700 0.233 0.000 0.993 194 T CA -0.455 61.740 62.100 0.157 0.000 0.970 194 T CB 0.363 69.299 68.868 0.112 0.000 0.950 194 T HN 0.805 nan 8.240 nan 0.000 0.441 195 C N 2.673 122.101 119.300 0.214 0.000 2.707 195 C HA 0.878 5.338 4.460 -0.000 0.000 0.313 195 C C -0.378 174.738 174.990 0.209 0.000 1.209 195 C CA -0.788 58.406 59.018 0.292 0.000 1.635 195 C CB 1.371 29.306 27.740 0.325 0.000 2.206 195 C HN 0.676 nan 8.230 nan 0.000 0.485 196 V N 2.182 122.254 119.914 0.262 0.000 2.577 196 V HA 0.566 4.685 4.120 -0.000 0.000 0.303 196 V C -0.689 175.576 176.094 0.285 0.000 1.042 196 V CA -0.424 61.977 62.300 0.167 0.000 0.872 196 V CB 1.739 33.640 31.823 0.130 0.000 0.998 196 V HN 0.693 nan 8.190 nan 0.000 0.423 197 V N 4.759 124.753 119.914 0.133 0.000 2.357 197 V HA 0.472 4.592 4.120 -0.000 0.000 0.284 197 V C -0.642 175.475 176.094 0.037 0.000 1.018 197 V CA -0.407 62.009 62.300 0.194 0.000 0.841 197 V CB 1.350 33.216 31.823 0.072 0.000 0.991 197 V HN 0.702 nan 8.190 nan 0.000 0.437 198 F N 3.560 123.596 119.950 0.144 0.000 2.368 198 F HA 0.658 5.185 4.527 -0.000 0.000 0.362 198 F C 0.983 176.852 175.800 0.114 0.000 1.137 198 F CA 0.267 58.339 58.000 0.120 0.000 1.161 198 F CB 1.167 40.241 39.000 0.122 0.000 1.265 198 F HN 0.761 nan 8.300 nan 0.000 0.530 199 G N 4.185 113.088 108.800 0.171 0.000 3.438 199 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.684 199 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.684 199 G C -0.845 174.118 174.900 0.105 0.000 1.192 199 G CA -1.127 44.064 45.100 0.152 0.000 1.013 199 G HN 0.613 nan 8.290 nan 0.000 0.530 200 L N 2.787 124.072 121.223 0.104 0.000 3.096 200 L HA 0.461 4.801 4.340 -0.000 0.000 0.247 200 L C 1.526 178.443 176.870 0.079 0.000 1.321 200 L CA 0.072 54.965 54.840 0.089 0.000 1.044 200 L CB 0.118 42.251 42.059 0.124 0.000 1.434 200 L HN 0.716 nan 8.230 nan 0.000 0.533 201 G N -0.377 108.464 108.800 0.068 0.000 2.582 201 G HA2 0.338 4.298 3.960 -0.000 0.000 0.232 201 G HA3 0.338 4.298 3.960 -0.000 0.000 0.232 201 G C 1.034 175.961 174.900 0.044 0.000 1.458 201 G CA 0.292 45.424 45.100 0.054 0.000 1.062 201 G HN 0.247 nan 8.290 nan 0.000 0.566 202 G N -1.243 107.579 108.800 0.037 0.000 2.418 202 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 202 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 202 G C 1.593 176.514 174.900 0.035 0.000 1.158 202 G CA 1.525 46.648 45.100 0.038 0.000 0.771 202 G HN 0.400 nan 8.290 nan 0.000 0.545 203 V N 1.334 121.265 119.914 0.029 0.000 2.407 203 V HA 0.042 4.162 4.120 -0.000 0.000 0.245 203 V C 3.115 179.199 176.094 -0.017 0.000 1.041 203 V CA 1.653 63.958 62.300 0.007 0.000 1.040 203 V CB -0.982 30.857 31.823 0.026 0.000 0.671 203 V HN 0.404 nan 8.190 nan 0.000 0.455 204 G N 0.158 108.965 108.800 0.012 0.000 2.440 204 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 204 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 204 G C 1.602 176.487 174.900 -0.024 0.000 1.154 204 G CA 0.894 45.998 45.100 0.006 0.000 0.767 204 G HN 0.452 nan 8.290 nan 0.000 0.552 205 L N 0.693 121.917 121.223 0.002 0.000 2.093 205 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 205 L C 3.162 180.028 176.870 -0.006 0.000 1.085 205 L CA 1.022 55.867 54.840 0.008 0.000 0.755 205 L CB -0.277 41.805 42.059 0.038 0.000 0.904 205 L HN 0.184 nan 8.230 nan 0.000 0.435 206 S N -0.515 115.169 115.700 -0.025 0.000 2.382 206 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 206 S C 2.039 176.529 174.600 -0.182 0.000 1.027 206 S CA 1.045 59.194 58.200 -0.085 0.000 0.991 206 S CB -0.169 62.921 63.200 -0.184 0.000 0.823 206 S HN 0.162 nan 8.310 nan 0.000 0.469 207 V N 2.211 121.990 119.914 -0.225 0.000 2.392 207 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 207 V C 2.024 177.913 176.094 -0.341 0.000 1.059 207 V CA 1.465 63.534 62.300 -0.385 0.000 1.051 207 V CB -0.677 30.862 31.823 -0.472 0.000 0.658 207 V HN 0.470 nan 8.190 nan 0.000 0.455 208 I N -0.750 119.705 120.570 -0.192 0.000 2.286 208 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 208 I C 2.449 178.515 176.117 -0.086 0.000 1.115 208 I CA 1.831 63.058 61.300 -0.123 0.000 1.392 208 I CB -0.262 37.705 38.000 -0.055 0.000 1.065 208 I HN 0.300 nan 8.210 nan 0.000 0.418 209 M N -0.012 119.569 119.600 -0.032 0.000 2.229 209 M HA -0.076 4.403 4.480 -0.000 0.000 0.264 209 M C 2.308 178.611 176.300 0.004 0.000 1.063 209 M CA 1.753 57.100 55.300 0.080 0.000 1.114 209 M CB -0.664 32.074 32.600 0.230 0.000 1.387 209 M HN 0.326 nan 8.290 nan 0.000 0.420 210 G N -0.368 108.301 108.800 -0.218 0.000 2.404 210 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 210 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 210 G C 1.483 176.141 174.900 -0.403 0.000 1.174 210 G CA 0.860 45.606 45.100 -0.590 0.000 0.780 210 G HN 0.462 nan 8.290 nan 0.000 0.537 211 C N 0.272 119.384 119.300 -0.312 0.000 2.425 211 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 211 C C 2.714 177.629 174.990 -0.125 0.000 1.280 211 C CA 1.108 59.999 59.018 -0.211 0.000 1.744 211 C CB -0.595 27.048 27.740 -0.161 0.000 1.989 211 C HN 0.567 nan 8.230 nan 0.000 0.491 212 K N 1.625 121.973 120.400 -0.087 0.000 2.097 212 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 212 K C 2.166 178.757 176.600 -0.015 0.000 1.049 212 K CA 1.971 58.243 56.287 -0.026 0.000 0.933 212 K CB -0.215 32.294 32.500 0.015 0.000 0.717 212 K HN 0.599 nan 8.250 nan 0.000 0.442 213 S N -0.179 115.500 115.700 -0.034 0.000 2.453 213 S HA -0.005 4.464 4.470 -0.000 0.000 0.231 213 S C 1.983 176.546 174.600 -0.061 0.000 1.005 213 S CA 0.685 58.880 58.200 -0.008 0.000 0.949 213 S CB -0.008 63.198 63.200 0.010 0.000 0.774 213 S HN 0.372 nan 8.310 nan 0.000 0.510 214 A N 0.752 123.501 122.820 -0.119 0.000 2.167 214 A HA 0.526 4.846 4.320 -0.000 0.000 0.214 214 A C 1.804 179.353 177.584 -0.058 0.000 1.151 214 A CA 0.691 52.663 52.037 -0.110 0.000 0.735 214 A CB -1.122 17.778 19.000 -0.165 0.000 0.802 214 A HN 1.577 nan 8.150 nan 0.000 0.467 215 G N -2.028 106.751 108.800 -0.035 0.000 2.141 215 G HA2 0.119 4.079 3.960 -0.000 0.000 0.231 215 G HA3 0.119 4.079 3.960 -0.000 0.000 0.231 215 G C 0.413 175.312 174.900 -0.001 0.000 0.984 215 G CA 0.191 45.284 45.100 -0.011 0.000 0.660 215 G HN 1.598 nan 8.290 nan 0.000 0.525 216 A N 0.602 123.418 122.820 -0.006 0.000 2.546 216 A HA 0.582 4.902 4.320 -0.000 0.000 0.243 216 A C 1.722 179.321 177.584 0.026 0.000 1.063 216 A CA 1.349 53.400 52.037 0.022 0.000 0.757 216 A CB 0.244 19.259 19.000 0.024 0.000 0.991 216 A HN 1.706 nan 8.150 nan 0.000 0.503 217 S N 2.473 118.195 115.700 0.037 0.000 2.461 217 S HA 0.079 4.549 4.470 -0.000 0.000 0.228 217 S C 0.765 175.382 174.600 0.028 0.000 1.005 217 S CA 0.467 58.684 58.200 0.029 0.000 0.942 217 S CB 0.046 63.263 63.200 0.028 0.000 0.776 217 S HN 0.723 nan 8.310 nan 0.000 0.514 218 R N 0.109 120.633 120.500 0.040 0.000 2.574 218 R HA 0.653 4.993 4.340 -0.000 0.000 0.288 218 R C -1.678 174.647 176.300 0.041 0.000 1.004 218 R CA -0.416 55.704 56.100 0.033 0.000 0.895 218 R CB 1.868 32.189 30.300 0.036 0.000 1.191 218 R HN 0.225 nan 8.270 nan 0.000 0.444 219 I N 4.619 125.200 120.570 0.018 0.000 2.503 219 I HA 0.358 4.528 4.170 -0.000 0.000 0.282 219 I C -0.592 175.512 176.117 -0.020 0.000 1.059 219 I CA -0.499 60.810 61.300 0.015 0.000 1.081 219 I CB 1.780 39.777 38.000 -0.006 0.000 1.210 219 I HN 0.433 nan 8.210 nan 0.000 0.450 220 I N 5.268 125.822 120.570 -0.025 0.000 2.312 220 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 220 I C 0.913 176.948 176.117 -0.138 0.000 1.008 220 I CA -0.306 60.941 61.300 -0.088 0.000 1.226 220 I CB 1.414 39.366 38.000 -0.080 0.000 1.371 220 I HN 0.590 nan 8.210 nan 0.000 0.468 221 G N 7.122 115.804 108.800 -0.197 0.000 2.395 221 G HA2 0.699 4.659 3.960 -0.000 0.000 0.283 221 G HA3 0.699 4.659 3.960 -0.000 0.000 0.283 221 G C -0.569 174.148 174.900 -0.306 0.000 1.178 221 G CA -0.384 44.584 45.100 -0.220 0.000 0.837 221 G HN 0.535 nan 8.290 nan 0.000 0.518 222 I N 1.684 122.103 120.570 -0.252 0.000 2.478 222 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 222 I C -1.324 174.789 176.117 -0.006 0.000 1.042 222 I CA -0.600 60.562 61.300 -0.230 0.000 1.067 222 I CB 2.322 39.991 38.000 -0.551 0.000 1.233 222 I HN 0.330 nan 8.210 nan 0.000 0.431 223 D N 4.941 125.460 120.400 0.198 0.000 2.717 223 D HA 0.316 4.956 4.640 -0.000 0.000 0.223 223 D C 0.209 176.653 176.300 0.241 0.000 1.240 223 D CA -0.483 53.670 54.000 0.255 0.000 0.801 223 D CB 2.618 43.614 40.800 0.326 0.000 1.556 223 D HN 0.347 nan 8.370 nan 0.000 0.462 224 L N 1.344 122.655 121.223 0.146 0.000 2.376 224 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 224 L C 1.040 177.908 176.870 -0.002 0.000 1.133 224 L CA 0.576 55.467 54.840 0.086 0.000 0.816 224 L CB -0.130 41.979 42.059 0.085 0.000 0.933 224 L HN 0.183 nan 8.230 nan 0.000 0.449 225 N N 0.904 119.587 118.700 -0.028 0.000 2.527 225 N HA 0.060 4.800 4.740 -0.000 0.000 0.236 225 N C 0.611 175.888 175.510 -0.388 0.000 0.999 225 N CA -0.008 52.964 53.050 -0.130 0.000 0.935 225 N CB 0.842 39.300 38.487 -0.049 0.000 1.132 225 N HN 0.035 nan 8.380 nan 0.000 0.511 226 K N 1.442 121.465 120.400 -0.628 0.000 2.519 226 K HA -0.080 4.240 4.320 -0.000 0.000 0.196 226 K C -0.031 176.099 176.600 -0.783 0.000 1.041 226 K CA 0.675 56.176 56.287 -1.308 0.000 0.954 226 K CB 0.391 32.413 32.500 -0.796 0.000 0.774 226 K HN 0.491 nan 8.250 nan 0.000 0.480 227 D N 0.850 121.032 120.400 -0.364 0.000 2.317 227 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 227 D C 1.462 177.720 176.300 -0.069 0.000 0.966 227 D CA 0.760 54.664 54.000 -0.161 0.000 0.876 227 D CB 0.219 40.965 40.800 -0.089 0.000 0.927 227 D HN 0.005 nan 8.370 nan 0.000 0.519 228 K N 0.158 120.524 120.400 -0.056 0.000 2.366 228 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 228 K C 1.653 178.413 176.600 0.267 0.000 1.044 228 K CA 0.082 56.430 56.287 0.101 0.000 0.973 228 K CB -0.250 32.331 32.500 0.134 0.000 0.767 228 K HN 0.169 nan 8.250 nan 0.000 0.475 229 F N 1.813 121.767 119.950 0.006 0.000 2.171 229 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 229 F C 2.357 178.160 175.800 0.004 0.000 1.090 229 F CA 0.647 58.648 58.000 0.002 0.000 1.293 229 F CB -0.940 38.061 39.000 0.001 0.000 1.013 229 F HN 0.235 nan 8.300 nan 0.000 0.486 230 E N 0.219 120.538 120.200 0.198 0.000 2.051 230 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 230 E C 2.320 178.969 176.600 0.081 0.000 0.991 230 E CA 1.053 57.518 56.400 0.109 0.000 0.799 230 E CB 0.105 29.846 29.700 0.070 0.000 0.748 230 E HN 0.048 nan 8.360 nan 0.000 0.449 231 K N 0.190 120.638 120.400 0.080 0.000 2.026 231 K HA -0.106 4.213 4.320 -0.000 0.000 0.208 231 K C 2.067 178.702 176.600 0.058 0.000 1.048 231 K CA 1.081 57.404 56.287 0.060 0.000 0.929 231 K CB -0.503 32.031 32.500 0.056 0.000 0.713 231 K HN 0.176 nan 8.250 nan 0.000 0.439 232 A N 1.322 124.184 122.820 0.071 0.000 1.948 232 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 232 A C 2.122 179.716 177.584 0.016 0.000 1.177 232 A CA 1.851 53.911 52.037 0.038 0.000 0.636 232 A CB -0.371 18.643 19.000 0.024 0.000 0.815 232 A HN 0.210 nan 8.150 nan 0.000 0.449 233 M N -0.837 118.777 119.600 0.025 0.000 2.319 233 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 233 M C 2.414 178.727 176.300 0.022 0.000 1.068 233 M CA 1.309 56.617 55.300 0.014 0.000 1.118 233 M CB -1.449 31.164 32.600 0.021 0.000 1.395 233 M HN 0.486 nan 8.290 nan 0.000 0.435 234 A N 0.502 123.341 122.820 0.032 0.000 1.929 234 A HA -0.019 4.300 4.320 -0.000 0.000 0.216 234 A C 1.988 179.594 177.584 0.038 0.000 1.176 234 A CA 1.606 53.663 52.037 0.033 0.000 0.628 234 A CB -0.780 18.241 19.000 0.034 0.000 0.816 234 A HN 0.395 nan 8.150 nan 0.000 0.444 235 V N -3.918 116.020 119.914 0.040 0.000 3.633 235 V HA 0.563 4.683 4.120 -0.000 0.000 0.283 235 V C 1.083 177.202 176.094 0.041 0.000 1.305 235 V CA 0.925 63.256 62.300 0.051 0.000 1.153 235 V CB -0.569 31.288 31.823 0.058 0.000 0.950 235 V HN 1.312 nan 8.190 nan 0.000 0.432 236 G N -0.727 108.089 108.800 0.026 0.000 2.227 236 G HA2 0.061 4.021 3.960 -0.000 0.000 0.168 236 G HA3 0.061 4.021 3.960 -0.000 0.000 0.168 236 G C 0.341 175.240 174.900 -0.003 0.000 1.006 236 G CA -0.043 45.066 45.100 0.015 0.000 0.684 236 G HN 1.492 nan 8.290 nan 0.000 0.489 237 A N 0.844 123.656 122.820 -0.013 0.000 2.440 237 A HA 0.643 4.963 4.320 -0.000 0.000 0.251 237 A C 1.638 179.203 177.584 -0.032 0.000 1.089 237 A CA 1.329 53.346 52.037 -0.034 0.000 0.779 237 A CB 0.364 19.327 19.000 -0.061 0.000 1.022 237 A HN 1.209 nan 8.150 nan 0.000 0.492 238 T N -0.531 114.003 114.554 -0.033 0.000 3.014 238 T HA 0.165 4.514 4.350 -0.000 0.000 0.263 238 T C 0.415 175.089 174.700 -0.045 0.000 1.078 238 T CA 1.034 63.118 62.100 -0.027 0.000 1.135 238 T CB -0.406 68.454 68.868 -0.014 0.000 0.895 238 T HN 0.932 nan 8.240 nan 0.000 0.480 239 E N -1.227 118.926 120.200 -0.078 0.000 2.396 239 E HA 0.520 4.870 4.350 -0.000 0.000 0.280 239 E C -2.001 174.473 176.600 -0.210 0.000 1.065 239 E CA -1.237 55.094 56.400 -0.115 0.000 0.831 239 E CB 0.900 30.549 29.700 -0.085 0.000 1.272 239 E HN 0.119 nan 8.360 nan 0.000 0.443 240 C N 1.375 120.476 119.300 -0.333 0.000 2.712 240 C HA 0.876 5.336 4.460 -0.000 0.000 0.308 240 C C -0.426 174.183 174.990 -0.634 0.000 1.201 240 C CA -0.367 58.255 59.018 -0.661 0.000 1.554 240 C CB 0.632 27.621 27.740 -1.251 0.000 2.117 240 C HN 0.750 nan 8.230 nan 0.000 0.480 241 I N -0.431 119.804 120.570 -0.558 0.000 3.195 241 I HA 0.851 5.021 4.170 -0.000 0.000 0.313 241 I C -0.759 175.377 176.117 0.030 0.000 1.237 241 I CA -0.200 60.995 61.300 -0.175 0.000 0.963 241 I CB 1.999 39.945 38.000 -0.091 0.000 1.278 241 I HN 0.534 nan 8.210 nan 0.000 0.460 242 S N 1.410 117.216 115.700 0.176 0.000 2.566 242 S HA 0.667 5.137 4.470 -0.000 0.000 0.298 242 S C -2.274 172.387 174.600 0.101 0.000 1.083 242 S CA -1.495 56.822 58.200 0.195 0.000 0.978 242 S CB 1.884 65.220 63.200 0.226 0.000 1.073 242 S HN 0.590 nan 8.310 nan 0.000 0.491 243 P HA 0.011 nan 4.420 nan 0.000 0.218 243 P C 0.858 178.200 177.300 0.071 0.000 1.149 243 P CA 0.833 63.985 63.100 0.085 0.000 0.817 243 P CB 0.174 31.941 31.700 0.112 0.000 0.785 244 K N -0.361 120.081 120.400 0.070 0.000 2.442 244 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 244 K C 1.077 177.706 176.600 0.049 0.000 1.042 244 K CA 0.933 57.252 56.287 0.053 0.000 0.958 244 K CB -0.979 31.549 32.500 0.046 0.000 0.766 244 K HN 0.217 nan 8.250 nan 0.000 0.474 245 D N 0.224 120.658 120.400 0.058 0.000 2.264 245 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 245 D C 0.737 177.060 176.300 0.038 0.000 0.966 245 D CA 0.682 54.712 54.000 0.051 0.000 0.864 245 D CB 0.249 41.086 40.800 0.062 0.000 0.933 245 D HN 0.027 nan 8.370 nan 0.000 0.499 246 S N -1.988 113.733 115.700 0.036 0.000 2.618 246 S HA 0.356 4.826 4.470 -0.000 0.000 0.277 246 S C 0.836 175.453 174.600 0.028 0.000 1.138 246 S CA -0.335 57.882 58.200 0.029 0.000 0.844 246 S CB 1.560 64.776 63.200 0.026 0.000 1.127 246 S HN 0.049 nan 8.310 nan 0.000 0.474 247 T N -0.013 114.554 114.554 0.023 0.000 3.051 247 T HA 0.210 4.560 4.350 -0.000 0.000 0.255 247 T C 0.688 175.400 174.700 0.020 0.000 1.085 247 T CA 0.125 62.237 62.100 0.021 0.000 1.109 247 T CB -0.496 68.381 68.868 0.016 0.000 0.921 247 T HN 0.740 nan 8.240 nan 0.000 0.488 248 K N 1.988 122.399 120.400 0.019 0.000 2.219 248 K HA 0.418 4.737 4.320 -0.000 0.000 0.258 248 K C -2.924 173.691 176.600 0.024 0.000 1.008 248 K CA -1.767 54.530 56.287 0.017 0.000 0.928 248 K CB -0.560 31.947 32.500 0.012 0.000 0.983 248 K HN -0.055 nan 8.250 nan 0.000 0.484 249 P HA -0.060 nan 4.420 nan 0.000 0.266 249 P C 0.448 177.774 177.300 0.043 0.000 1.195 249 P CA -0.250 62.868 63.100 0.030 0.000 0.768 249 P CB 0.354 32.063 31.700 0.016 0.000 0.838 250 I N 3.043 123.657 120.570 0.072 0.000 2.264 250 I HA -0.297 3.872 4.170 -0.000 0.000 0.248 250 I C 1.815 177.989 176.117 0.094 0.000 1.111 250 I CA 1.984 63.344 61.300 0.101 0.000 1.382 250 I CB -0.678 37.435 38.000 0.188 0.000 1.060 250 I HN 0.340 nan 8.210 nan 0.000 0.418 251 S N -0.205 115.541 115.700 0.076 0.000 2.370 251 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 251 S C 1.881 176.490 174.600 0.015 0.000 1.033 251 S CA 1.617 59.842 58.200 0.042 0.000 1.011 251 S CB -0.811 62.388 63.200 -0.003 0.000 0.852 251 S HN 0.636 nan 8.310 nan 0.000 0.457 252 E N 0.759 120.965 120.200 0.010 0.000 2.112 252 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 252 E C 2.138 178.742 176.600 0.007 0.000 0.979 252 E CA 0.881 57.281 56.400 -0.001 0.000 0.814 252 E CB -0.259 29.440 29.700 -0.003 0.000 0.762 252 E HN 0.373 nan 8.360 nan 0.000 0.460 253 V N 1.548 121.473 119.914 0.017 0.000 2.343 253 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 253 V C 2.274 178.375 176.094 0.012 0.000 1.051 253 V CA 1.472 63.781 62.300 0.015 0.000 1.036 253 V CB -0.452 31.382 31.823 0.019 0.000 0.654 253 V HN 0.246 nan 8.190 nan 0.000 0.451 254 L N -0.211 121.024 121.223 0.021 0.000 2.056 254 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 254 L C 2.740 179.619 176.870 0.017 0.000 1.078 254 L CA 1.727 56.579 54.840 0.021 0.000 0.749 254 L CB -0.723 41.364 42.059 0.046 0.000 0.901 254 L HN 0.355 nan 8.230 nan 0.000 0.433 255 S N -0.106 115.598 115.700 0.007 0.000 2.359 255 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 255 S C 1.890 176.492 174.600 0.003 0.000 1.035 255 S CA 1.695 59.893 58.200 -0.004 0.000 1.018 255 S CB -0.126 63.056 63.200 -0.030 0.000 0.876 255 S HN 0.425 nan 8.310 nan 0.000 0.448 256 E N 0.153 120.354 120.200 0.002 0.000 2.077 256 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 256 E C 2.165 178.771 176.600 0.009 0.000 0.989 256 E CA 1.427 57.830 56.400 0.005 0.000 0.800 256 E CB -0.191 29.511 29.700 0.003 0.000 0.746 256 E HN 0.566 nan 8.360 nan 0.000 0.452 257 M N 0.063 119.668 119.600 0.008 0.000 2.279 257 M HA -0.111 4.368 4.480 -0.000 0.000 0.264 257 M C 2.138 178.446 176.300 0.014 0.000 1.062 257 M CA 1.611 56.915 55.300 0.008 0.000 1.099 257 M CB -0.038 32.562 32.600 0.001 0.000 1.394 257 M HN 0.169 nan 8.290 nan 0.000 0.426 258 T N -4.355 110.212 114.554 0.022 0.000 3.023 258 T HA 0.384 4.734 4.350 -0.000 0.000 0.253 258 T C 1.179 175.904 174.700 0.041 0.000 1.038 258 T CA 0.355 62.475 62.100 0.034 0.000 0.962 258 T CB 0.460 69.356 68.868 0.046 0.000 1.018 258 T HN 0.519 nan 8.240 nan 0.000 0.521 259 G N 2.431 111.251 108.800 0.033 0.000 2.248 259 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 259 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 259 G C 0.121 175.053 174.900 0.054 0.000 1.082 259 G CA 0.093 45.215 45.100 0.037 0.000 0.863 259 G HN 1.001 nan 8.290 nan 0.000 0.495 260 N N -1.073 117.652 118.700 0.041 0.000 2.708 260 N HA -0.194 4.546 4.740 -0.000 0.000 0.255 260 N C 0.048 175.645 175.510 0.146 0.000 1.046 260 N CA 1.505 54.581 53.050 0.044 0.000 0.715 260 N CB -1.154 37.343 38.487 0.017 0.000 0.895 260 N HN 0.888 nan 8.380 nan 0.000 0.545 261 N N -0.174 118.603 118.700 0.129 0.000 2.595 261 N HA 0.170 4.910 4.740 -0.000 0.000 0.291 261 N C -1.473 174.126 175.510 0.147 0.000 1.706 261 N CA -0.171 52.991 53.050 0.186 0.000 0.867 261 N CB 0.599 39.180 38.487 0.157 0.000 1.414 261 N HN 0.081 nan 8.380 nan 0.000 0.492 262 V N 1.154 121.128 119.914 0.100 0.000 2.370 262 V HA 0.278 4.397 4.120 -0.000 0.000 0.257 262 V C 1.760 177.884 176.094 0.050 0.000 1.064 262 V CA 0.290 62.637 62.300 0.079 0.000 0.975 262 V CB 0.440 32.296 31.823 0.055 0.000 1.067 262 V HN 0.463 nan 8.190 nan 0.000 0.485 263 G N 4.318 113.148 108.800 0.051 0.000 2.402 263 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.216 263 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.216 263 G C 0.150 174.712 174.900 -0.564 0.000 1.162 263 G CA 0.766 45.743 45.100 -0.205 0.000 0.777 263 G HN 0.582 nan 8.290 nan 0.000 0.539 264 Y N -0.386 119.938 120.300 0.040 0.000 2.479 264 Y HA 0.512 5.062 4.550 -0.000 0.000 0.338 264 Y C -0.033 175.799 175.900 -0.114 0.000 1.055 264 Y CA -1.193 56.852 58.100 -0.092 0.000 1.023 264 Y CB 1.699 40.099 38.460 -0.100 0.000 1.287 264 Y HN 0.091 nan 8.280 nan 0.000 0.447 265 T N -0.918 113.566 114.554 -0.116 0.000 2.912 265 T HA 0.847 5.197 4.350 -0.000 0.000 0.288 265 T C -1.208 173.307 174.700 -0.308 0.000 1.030 265 T CA -0.792 61.310 62.100 0.003 0.000 1.020 265 T CB 1.371 70.305 68.868 0.110 0.000 1.056 265 T HN 0.306 nan 8.240 nan 0.000 0.480 266 F N 0.529 120.631 119.950 0.253 0.000 2.536 266 F HA 0.425 4.951 4.527 -0.000 0.000 0.322 266 F C 0.213 176.153 175.800 0.233 0.000 1.144 266 F CA -0.955 57.160 58.000 0.191 0.000 0.924 266 F CB 2.164 41.243 39.000 0.133 0.000 1.181 266 F HN 0.549 nan 8.300 nan 0.000 0.438 267 E N 3.408 123.773 120.200 0.276 0.000 2.044 267 E HA 0.327 4.677 4.350 -0.000 0.000 0.282 267 E C -0.687 176.044 176.600 0.218 0.000 1.031 267 E CA -0.072 56.454 56.400 0.211 0.000 0.824 267 E CB 1.346 31.105 29.700 0.098 0.000 1.076 267 E HN 0.503 nan 8.360 nan 0.000 0.395 268 V N 6.430 126.486 119.914 0.237 0.000 2.759 268 V HA 0.238 4.357 4.120 -0.000 0.000 0.342 268 V C 0.836 177.008 176.094 0.129 0.000 1.228 268 V CA -0.049 62.350 62.300 0.165 0.000 1.302 268 V CB -0.529 31.383 31.823 0.147 0.000 1.496 268 V HN 0.595 nan 8.190 nan 0.000 0.628 269 I N 0.383 121.017 120.570 0.107 0.000 3.746 269 I HA 0.562 4.732 4.170 -0.000 0.000 0.262 269 I C 1.580 177.651 176.117 -0.076 0.000 1.153 269 I CA 0.722 62.040 61.300 0.031 0.000 1.395 269 I CB 0.637 38.672 38.000 0.059 0.000 1.589 269 I HN 0.431 nan 8.210 nan 0.000 0.441 270 G N 1.818 110.574 108.800 -0.073 0.000 2.237 270 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.153 270 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.153 270 G C -0.466 174.334 174.900 -0.166 0.000 1.039 270 G CA -0.676 44.368 45.100 -0.092 0.000 0.719 270 G HN 0.322 nan 8.290 nan 0.000 0.491 271 H N -0.117 118.993 119.070 0.066 0.000 2.589 271 H HA 0.414 4.969 4.556 -0.000 0.000 0.351 271 H C 1.613 176.968 175.328 0.044 0.000 1.074 271 H CA -0.696 55.383 56.048 0.051 0.000 1.203 271 H CB 1.567 31.367 29.762 0.063 0.000 1.558 271 H HN 0.051 nan 8.280 nan 0.000 0.522 272 L N 1.129 122.451 121.223 0.165 0.000 2.127 272 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 272 L C 1.674 178.607 176.870 0.106 0.000 1.089 272 L CA 1.324 56.231 54.840 0.113 0.000 0.757 272 L CB -0.181 41.933 42.059 0.091 0.000 0.899 272 L HN 0.504 nan 8.230 nan 0.000 0.434 273 E N 0.397 120.657 120.200 0.100 0.000 2.058 273 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 273 E C 2.176 178.801 176.600 0.042 0.000 0.997 273 E CA 2.118 58.555 56.400 0.062 0.000 0.801 273 E CB -0.641 29.079 29.700 0.033 0.000 0.746 273 E HN 0.545 nan 8.360 nan 0.000 0.450 274 T N -1.153 113.445 114.554 0.073 0.000 3.035 274 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 274 T C 1.847 176.456 174.700 -0.152 0.000 1.109 274 T CA 0.778 62.867 62.100 -0.019 0.000 1.119 274 T CB -0.122 68.815 68.868 0.116 0.000 0.900 274 T HN 0.013 nan 8.240 nan 0.000 0.503 275 M N 0.557 120.150 119.600 -0.012 0.000 2.132 275 M HA 0.130 4.610 4.480 -0.000 0.000 0.263 275 M C 2.141 178.432 176.300 -0.016 0.000 1.065 275 M CA 1.559 56.889 55.300 0.051 0.000 1.122 275 M CB -0.463 32.243 32.600 0.177 0.000 1.365 275 M HN 0.232 nan 8.290 nan 0.000 0.411 276 I N -0.141 120.409 120.570 -0.034 0.000 2.286 276 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 276 I C 1.721 177.712 176.117 -0.211 0.000 1.104 276 I CA 0.914 62.134 61.300 -0.133 0.000 1.397 276 I CB -0.659 37.332 38.000 -0.016 0.000 1.072 276 I HN 0.227 nan 8.210 nan 0.000 0.417 277 D N 1.444 121.721 120.400 -0.204 0.000 2.117 277 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 277 D C 2.283 178.328 176.300 -0.426 0.000 0.987 277 D CA 1.626 55.483 54.000 -0.238 0.000 0.829 277 D CB -0.189 40.507 40.800 -0.173 0.000 0.961 277 D HN 0.357 nan 8.370 nan 0.000 0.460 278 A N 0.802 123.209 122.820 -0.687 0.000 1.873 278 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 278 A C 2.167 179.533 177.584 -0.365 0.000 1.186 278 A CA 1.050 52.675 52.037 -0.686 0.000 0.616 278 A CB -0.800 17.847 19.000 -0.589 0.000 0.823 278 A HN 0.232 nan 8.150 nan 0.000 0.442 279 L N 0.035 120.994 121.223 -0.440 0.000 1.970 279 L HA -0.130 4.209 4.340 -0.000 0.000 0.212 279 L C 2.658 179.294 176.870 -0.391 0.000 1.071 279 L CA 2.560 57.039 54.840 -0.602 0.000 0.751 279 L CB -0.880 40.495 42.059 -1.139 0.000 0.889 279 L HN 0.340 nan 8.230 nan 0.000 0.432 280 A N -1.680 120.954 122.820 -0.310 0.000 2.076 280 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 280 A C 2.249 179.752 177.584 -0.136 0.000 1.160 280 A CA 1.853 53.773 52.037 -0.194 0.000 0.653 280 A CB -0.784 18.134 19.000 -0.136 0.000 0.801 280 A HN 0.583 nan 8.150 nan 0.000 0.455 281 S N -0.979 114.658 115.700 -0.105 0.000 2.562 281 S HA 0.025 4.495 4.470 -0.000 0.000 0.221 281 S C 0.957 175.542 174.600 -0.024 0.000 0.975 281 S CA 0.363 58.557 58.200 -0.009 0.000 0.918 281 S CB -0.944 62.347 63.200 0.152 0.000 0.772 281 S HN 0.830 nan 8.310 nan 0.000 0.531 282 C N 1.629 120.876 119.300 -0.087 0.000 2.382 282 C HA 0.504 4.964 4.460 -0.000 0.000 0.363 282 C C 0.683 175.596 174.990 -0.128 0.000 1.213 282 C CA -1.464 57.502 59.018 -0.087 0.000 2.363 282 C CB -0.349 27.320 27.740 -0.118 0.000 2.397 282 C HN 0.507 nan 8.230 nan 0.000 0.573 283 H N 2.907 121.827 119.070 -0.251 0.000 3.115 283 H HA -0.049 4.507 4.556 -0.000 0.000 0.324 283 H C 1.354 176.474 175.328 -0.346 0.000 1.007 283 H CA 1.447 57.258 56.048 -0.396 0.000 1.385 283 H CB 0.690 29.949 29.762 -0.839 0.000 1.351 283 H HN 0.964 nan 8.280 nan 0.000 0.592 284 M N 2.898 122.161 119.600 -0.562 0.000 2.267 284 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 284 M C 1.263 177.485 176.300 -0.131 0.000 1.063 284 M CA 2.001 57.118 55.300 -0.305 0.000 1.090 284 M CB -0.111 32.300 32.600 -0.315 0.000 1.392 284 M HN 0.552 nan 8.290 nan 0.000 0.422 285 N N 0.204 118.931 118.700 0.044 0.000 2.591 285 N HA -0.039 4.701 4.740 -0.000 0.000 0.200 285 N C 0.613 176.168 175.510 0.074 0.000 1.040 285 N CA 0.439 53.536 53.050 0.079 0.000 0.911 285 N CB 0.355 38.927 38.487 0.141 0.000 1.259 285 N HN 0.595 nan 8.380 nan 0.000 0.438 286 Y N 0.255 120.596 120.300 0.069 0.000 2.751 286 Y HA 0.653 5.203 4.550 -0.000 0.000 0.289 286 Y C 0.171 175.973 175.900 -0.163 0.000 1.110 286 Y CA -1.339 56.683 58.100 -0.130 0.000 1.251 286 Y CB -0.281 38.023 38.460 -0.261 0.000 1.178 286 Y HN -0.141 nan 8.280 nan 0.000 0.540 287 G N 0.004 108.780 108.800 -0.040 0.000 2.441 287 G HA2 0.572 4.532 3.960 -0.000 0.000 0.334 287 G HA3 0.572 4.532 3.960 -0.000 0.000 0.334 287 G C -1.059 173.768 174.900 -0.121 0.000 1.161 287 G CA -0.866 44.169 45.100 -0.109 0.000 0.935 287 G HN 0.177 nan 8.290 nan 0.000 0.488 288 T N -0.060 114.388 114.554 -0.176 0.000 2.848 288 T HA 0.549 4.898 4.350 -0.000 0.000 0.285 288 T C -0.456 174.188 174.700 -0.095 0.000 0.995 288 T CA -0.414 61.636 62.100 -0.083 0.000 0.970 288 T CB 1.615 70.484 68.868 0.002 0.000 0.976 288 T HN 0.518 nan 8.240 nan 0.000 0.441 289 S N 2.436 118.106 115.700 -0.049 0.000 2.498 289 S HA 0.618 5.088 4.470 -0.000 0.000 0.317 289 S C -0.570 174.076 174.600 0.075 0.000 1.090 289 S CA -0.574 57.592 58.200 -0.056 0.000 1.089 289 S CB 0.458 63.584 63.200 -0.123 0.000 0.997 289 S HN 0.491 nan 8.310 nan 0.000 0.470 290 V N 5.816 125.679 119.914 -0.083 0.000 2.370 290 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 290 V C -0.127 176.030 176.094 0.105 0.000 1.029 290 V CA -0.747 61.561 62.300 0.014 0.000 0.870 290 V CB 1.558 33.381 31.823 -0.001 0.000 0.984 290 V HN 0.715 nan 8.190 nan 0.000 0.451 291 V N 6.429 126.394 119.914 0.085 0.000 2.372 291 V HA 0.138 4.258 4.120 -0.000 0.000 0.261 291 V C 0.831 176.971 176.094 0.076 0.000 1.055 291 V CA 0.146 62.488 62.300 0.070 0.000 0.930 291 V CB 1.088 32.886 31.823 -0.041 0.000 1.031 291 V HN 0.763 nan 8.190 nan 0.000 0.479 292 V N 3.960 123.948 119.914 0.122 0.000 2.795 292 V HA 0.218 4.338 4.120 -0.000 0.000 0.243 292 V C 1.625 177.774 176.094 0.092 0.000 1.069 292 V CA 0.958 63.327 62.300 0.116 0.000 1.089 292 V CB -0.274 31.636 31.823 0.145 0.000 0.756 292 V HN 0.843 nan 8.190 nan 0.000 0.471 293 G N 0.554 109.408 108.800 0.091 0.000 2.491 293 G HA2 0.358 4.318 3.960 -0.000 0.000 0.242 293 G HA3 0.358 4.318 3.960 -0.000 0.000 0.242 293 G C -0.504 174.434 174.900 0.065 0.000 1.266 293 G CA -0.036 45.111 45.100 0.079 0.000 0.844 293 G HN 0.107 nan 8.290 nan 0.000 0.571 294 V N 5.048 125.017 119.914 0.092 0.000 2.385 294 V HA 0.235 4.355 4.120 -0.000 0.000 0.269 294 V C -1.456 174.655 176.094 0.028 0.000 1.043 294 V CA -1.284 61.063 62.300 0.078 0.000 0.906 294 V CB 1.223 33.135 31.823 0.148 0.000 0.995 294 V HN 0.685 nan 8.190 nan 0.000 0.467 295 P HA 0.224 nan 4.420 nan 0.000 0.271 295 P C -2.516 174.756 177.300 -0.047 0.000 1.216 295 P CA -1.287 61.803 63.100 -0.017 0.000 0.776 295 P CB 0.144 31.834 31.700 -0.015 0.000 0.881 296 P HA 0.018 nan 4.420 nan 0.000 0.268 296 P C -0.052 177.227 177.300 -0.034 0.000 1.205 296 P CA 0.148 63.200 63.100 -0.080 0.000 0.771 296 P CB 0.304 31.976 31.700 -0.046 0.000 0.858 297 S N 1.845 117.528 115.700 -0.029 0.000 2.561 297 S HA 0.170 4.640 4.470 -0.000 0.000 0.294 297 S C 1.064 175.665 174.600 0.002 0.000 1.294 297 S CA 0.759 58.956 58.200 -0.005 0.000 1.055 297 S CB -0.516 62.690 63.200 0.009 0.000 0.819 297 S HN 0.770 nan 8.310 nan 0.000 0.503 298 A N 1.550 124.372 122.820 0.005 0.000 2.704 298 A HA -0.172 4.148 4.320 -0.000 0.000 0.299 298 A C 0.006 177.596 177.584 0.010 0.000 1.507 298 A CA 0.940 52.982 52.037 0.008 0.000 0.776 298 A CB -1.310 17.697 19.000 0.011 0.000 1.027 298 A HN 0.457 nan 8.150 nan 0.000 0.475 299 K N 0.200 120.606 120.400 0.010 0.000 2.413 299 K HA 0.596 4.916 4.320 -0.000 0.000 0.257 299 K C 0.009 176.621 176.600 0.021 0.000 0.946 299 K CA -0.604 55.694 56.287 0.017 0.000 0.823 299 K CB 1.147 33.659 32.500 0.021 0.000 1.109 299 K HN 0.442 nan 8.250 nan 0.000 0.427 300 M N 2.436 122.052 119.600 0.028 0.000 2.250 300 M HA 0.294 4.774 4.480 -0.000 0.000 0.344 300 M C 0.029 176.363 176.300 0.057 0.000 1.150 300 M CA -1.093 54.229 55.300 0.037 0.000 1.147 300 M CB 0.107 32.729 32.600 0.038 0.000 1.498 300 M HN 0.388 nan 8.290 nan 0.000 0.461 301 L N 2.435 123.704 121.223 0.077 0.000 2.296 301 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 301 L C -0.652 176.336 176.870 0.197 0.000 1.023 301 L CA 0.265 55.180 54.840 0.125 0.000 0.812 301 L CB 1.458 43.586 42.059 0.114 0.000 1.223 301 L HN 0.731 nan 8.230 nan 0.000 0.421 302 T N 6.224 120.892 114.554 0.191 0.000 2.770 302 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 302 T C -0.962 173.892 174.700 0.256 0.000 0.988 302 T CA -0.124 62.088 62.100 0.186 0.000 0.957 302 T CB 0.545 69.469 68.868 0.092 0.000 0.930 302 T HN 0.575 nan 8.240 nan 0.000 0.443 303 Y N 0.232 120.572 120.300 0.066 0.000 2.677 303 Y HA 0.722 5.272 4.550 -0.000 0.000 0.334 303 Y C -1.150 174.759 175.900 0.016 0.000 1.154 303 Y CA -1.623 56.499 58.100 0.037 0.000 1.070 303 Y CB 1.087 39.578 38.460 0.052 0.000 1.294 303 Y HN 0.399 nan 8.280 nan 0.000 0.475 304 D N 2.301 122.579 120.400 -0.203 0.000 2.365 304 D HA 0.365 5.005 4.640 -0.000 0.000 0.237 304 D C -1.971 174.079 176.300 -0.417 0.000 1.190 304 D CA -2.519 51.314 54.000 -0.278 0.000 0.867 304 D CB 1.522 42.259 40.800 -0.104 0.000 1.050 304 D HN 0.320 nan 8.370 nan 0.000 0.491 305 P HA -0.210 nan 4.420 nan 0.000 0.217 305 P C 1.294 178.574 177.300 -0.033 0.000 1.148 305 P CA 0.877 63.784 63.100 -0.323 0.000 0.834 305 P CB 0.079 31.652 31.700 -0.212 0.000 0.783 306 M N -1.492 118.077 119.600 -0.052 0.000 2.267 306 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 306 M C 1.713 178.050 176.300 0.061 0.000 1.063 306 M CA 1.554 56.868 55.300 0.024 0.000 1.090 306 M CB -1.133 31.451 32.600 -0.026 0.000 1.392 306 M HN -0.125 nan 8.290 nan 0.000 0.422 307 L N -1.504 119.739 121.223 0.034 0.000 2.046 307 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 307 L C 2.232 179.112 176.870 0.016 0.000 1.077 307 L CA 0.797 55.638 54.840 0.002 0.000 0.747 307 L CB -0.795 41.254 42.059 -0.016 0.000 0.896 307 L HN 0.325 nan 8.230 nan 0.000 0.432 308 L N -0.659 120.636 121.223 0.120 0.000 1.993 308 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 308 L C 2.378 179.311 176.870 0.105 0.000 1.074 308 L CA 1.479 56.395 54.840 0.127 0.000 0.746 308 L CB -0.694 41.530 42.059 0.275 0.000 0.896 308 L HN 0.083 nan 8.230 nan 0.000 0.435 309 F N 0.644 120.615 119.950 0.035 0.000 2.176 309 F HA -0.368 4.159 4.527 -0.000 0.000 0.301 309 F C 2.437 178.240 175.800 0.005 0.000 1.071 309 F CA 2.270 60.282 58.000 0.019 0.000 1.289 309 F CB -0.707 38.295 39.000 0.004 0.000 1.028 309 F HN 0.387 nan 8.300 nan 0.000 0.494 310 T N -2.938 111.626 114.554 0.017 0.000 2.977 310 T HA 0.185 4.535 4.350 -0.000 0.000 0.271 310 T C 1.705 176.312 174.700 -0.154 0.000 1.105 310 T CA 0.981 63.041 62.100 -0.067 0.000 1.116 310 T CB -0.351 68.518 68.868 0.002 0.000 0.878 310 T HN 0.691 nan 8.240 nan 0.000 0.509 311 G N 0.535 109.246 108.800 -0.148 0.000 2.370 311 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.174 311 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.174 311 G C 0.112 174.978 174.900 -0.056 0.000 1.002 311 G CA -0.687 44.348 45.100 -0.109 0.000 0.730 311 G HN 0.532 nan 8.290 nan 0.000 0.497 312 R N 0.978 121.443 120.500 -0.058 0.000 2.623 312 R HA 0.440 4.780 4.340 -0.000 0.000 0.271 312 R C -0.332 175.959 176.300 -0.015 0.000 1.043 312 R CA 0.767 56.831 56.100 -0.061 0.000 1.083 312 R CB 0.387 30.616 30.300 -0.118 0.000 0.974 312 R HN 0.123 nan 8.270 nan 0.000 0.436 313 T N 2.875 117.429 114.554 0.000 0.000 2.758 313 T HA 0.193 4.543 4.350 -0.000 0.000 0.285 313 T C -1.217 173.562 174.700 0.132 0.000 0.981 313 T CA -0.403 61.733 62.100 0.061 0.000 0.965 313 T CB 0.649 69.544 68.868 0.045 0.000 0.927 313 T HN 0.400 nan 8.240 nan 0.000 0.448 314 W N 6.107 127.375 121.300 -0.055 0.000 2.475 314 W HA 0.548 5.208 4.660 -0.000 0.000 0.320 314 W C -0.664 175.821 176.519 -0.056 0.000 1.022 314 W CA -1.697 55.602 57.345 -0.077 0.000 1.240 314 W CB 0.738 30.132 29.460 -0.109 0.000 1.328 314 W HN 0.587 nan 8.180 nan 0.000 0.439 315 K N 3.975 124.429 120.400 0.090 0.000 2.502 315 K HA 0.818 5.138 4.320 -0.000 0.000 0.257 315 K C 0.100 176.656 176.600 -0.073 0.000 0.938 315 K CA -0.920 55.347 56.287 -0.032 0.000 0.819 315 K CB 1.729 34.241 32.500 0.020 0.000 1.333 315 K HN 0.483 nan 8.250 nan 0.000 0.434 316 G N 0.251 108.989 108.800 -0.103 0.000 2.588 316 G HA2 0.422 4.382 3.960 -0.000 0.000 0.278 316 G HA3 0.422 4.382 3.960 -0.000 0.000 0.278 316 G C -1.052 173.845 174.900 -0.005 0.000 1.307 316 G CA -0.570 44.484 45.100 -0.077 0.000 1.016 316 G HN 0.698 nan 8.290 nan 0.000 0.503 317 C N -0.397 118.915 119.300 0.020 0.000 2.817 317 C HA 0.529 4.989 4.460 -0.000 0.000 0.385 317 C C -0.939 174.100 174.990 0.082 0.000 1.050 317 C CA -0.611 58.440 59.018 0.055 0.000 1.245 317 C CB 0.244 28.031 27.740 0.079 0.000 1.706 317 C HN 0.581 nan 8.230 nan 0.000 0.488 318 V N 7.073 127.048 119.914 0.103 0.000 2.448 318 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 318 V C 0.477 176.727 176.094 0.259 0.000 1.025 318 V CA -0.343 62.063 62.300 0.176 0.000 0.859 318 V CB 1.361 33.268 31.823 0.141 0.000 0.988 318 V HN 0.993 nan 8.190 nan 0.000 0.431 319 F N 4.683 124.733 119.950 0.167 0.000 3.079 319 F HA -0.261 4.266 4.527 -0.000 0.000 0.274 319 F C 1.393 177.229 175.800 0.058 0.000 0.940 319 F CA 1.513 59.603 58.000 0.150 0.000 0.932 319 F CB -0.932 38.050 39.000 -0.030 0.000 0.891 319 F HN 1.164 nan 8.300 nan 0.000 0.722 320 G N -0.263 108.508 108.800 -0.048 0.000 2.153 320 G HA2 0.098 4.058 3.960 -0.000 0.000 0.252 320 G HA3 0.098 4.058 3.960 -0.000 0.000 0.252 320 G C 2.078 176.919 174.900 -0.098 0.000 0.994 320 G CA 1.065 46.078 45.100 -0.144 0.000 0.698 320 G HN 2.306 nan 8.290 nan 0.000 0.521 321 G N -1.449 107.340 108.800 -0.018 0.000 2.153 321 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 321 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 321 G C 0.422 175.320 174.900 -0.003 0.000 0.994 321 G CA 0.625 45.727 45.100 0.004 0.000 0.698 321 G HN 1.360 nan 8.290 nan 0.000 0.521 322 L N -0.407 120.802 121.223 -0.024 0.000 2.395 322 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 322 L C 0.854 177.787 176.870 0.105 0.000 1.133 322 L CA -0.393 54.448 54.840 0.003 0.000 0.812 322 L CB 1.003 42.983 42.059 -0.132 0.000 1.125 322 L HN 0.009 nan 8.230 nan 0.000 0.452 323 K N 1.415 121.860 120.400 0.075 0.000 2.250 323 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 323 K C 1.084 177.737 176.600 0.087 0.000 1.098 323 K CA -0.216 56.108 56.287 0.062 0.000 0.916 323 K CB 1.084 33.605 32.500 0.036 0.000 1.209 323 K HN 0.750 nan 8.250 nan 0.000 0.461 324 S N 3.339 119.100 115.700 0.101 0.000 2.414 324 S HA -0.333 4.136 4.470 -0.000 0.000 0.238 324 S C 1.728 176.368 174.600 0.067 0.000 1.055 324 S CA 1.293 59.554 58.200 0.103 0.000 1.174 324 S CB -0.329 62.813 63.200 -0.096 0.000 1.087 324 S HN 0.625 nan 8.310 nan 0.000 0.428 325 R N 1.542 122.051 120.500 0.015 0.000 2.159 325 R HA -0.034 4.306 4.340 -0.000 0.000 0.237 325 R C 1.920 178.240 176.300 0.035 0.000 1.131 325 R CA 1.591 57.701 56.100 0.017 0.000 0.982 325 R CB -0.375 29.924 30.300 -0.002 0.000 0.868 325 R HN 0.609 nan 8.270 nan 0.000 0.453 326 D N -0.149 120.276 120.400 0.041 0.000 2.201 326 D HA -0.067 4.573 4.640 -0.000 0.000 0.209 326 D C 1.082 177.419 176.300 0.061 0.000 0.961 326 D CA 0.904 54.931 54.000 0.044 0.000 0.861 326 D CB 0.017 40.839 40.800 0.037 0.000 0.997 326 D HN 0.174 nan 8.370 nan 0.000 0.486 327 D N 0.671 121.117 120.400 0.077 0.000 2.183 327 D HA -0.042 4.597 4.640 -0.000 0.000 0.205 327 D C 2.379 178.746 176.300 0.112 0.000 0.962 327 D CA 0.270 54.322 54.000 0.087 0.000 0.849 327 D CB 0.205 41.046 40.800 0.068 0.000 0.978 327 D HN 0.004 nan 8.370 nan 0.000 0.488 328 V N 2.018 122.016 119.914 0.140 0.000 2.287 328 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 328 V C -0.603 175.564 176.094 0.122 0.000 1.053 328 V CA 1.882 64.277 62.300 0.159 0.000 1.027 328 V CB -1.450 30.477 31.823 0.174 0.000 0.646 328 V HN 0.119 nan 8.190 nan 0.000 0.447 329 P HA -0.145 nan 4.420 nan 0.000 0.215 329 P C 1.607 178.958 177.300 0.084 0.000 1.153 329 P CA 1.410 64.556 63.100 0.077 0.000 0.853 329 P CB -0.058 31.675 31.700 0.056 0.000 0.788 330 K N -0.711 119.742 120.400 0.088 0.000 2.097 330 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 330 K C 2.006 178.685 176.600 0.131 0.000 1.049 330 K CA 1.096 57.439 56.287 0.094 0.000 0.933 330 K CB -0.647 31.907 32.500 0.091 0.000 0.717 330 K HN 0.160 nan 8.250 nan 0.000 0.442 331 L N 0.319 121.643 121.223 0.168 0.000 2.156 331 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 331 L C 2.205 179.230 176.870 0.258 0.000 1.095 331 L CA 0.634 55.634 54.840 0.266 0.000 0.770 331 L CB -0.236 41.982 42.059 0.266 0.000 0.914 331 L HN -0.002 nan 8.230 nan 0.000 0.439 332 V N -0.642 119.375 119.914 0.171 0.000 2.358 332 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 332 V C 2.523 178.680 176.094 0.106 0.000 1.047 332 V CA 2.231 64.621 62.300 0.151 0.000 1.035 332 V CB -0.634 31.256 31.823 0.111 0.000 0.658 332 V HN 0.465 nan 8.190 nan 0.000 0.452 333 T N -0.372 114.221 114.554 0.066 0.000 2.746 333 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 333 T C 1.798 176.470 174.700 -0.047 0.000 1.039 333 T CA 1.671 63.778 62.100 0.011 0.000 1.142 333 T CB -0.240 68.640 68.868 0.020 0.000 0.866 333 T HN 0.575 nan 8.240 nan 0.000 0.444 334 E N 0.009 120.192 120.200 -0.028 0.000 2.150 334 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 334 E C 1.786 178.094 176.600 -0.487 0.000 0.985 334 E CA 0.690 57.006 56.400 -0.139 0.000 0.814 334 E CB -0.220 29.509 29.700 0.048 0.000 0.752 334 E HN 0.564 nan 8.360 nan 0.000 0.466 335 F N 1.143 120.692 119.950 -0.668 0.000 2.113 335 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 335 F C 1.882 177.413 175.800 -0.449 0.000 1.103 335 F CA 1.065 58.550 58.000 -0.858 0.000 1.248 335 F CB 0.067 38.802 39.000 -0.443 0.000 0.999 335 F HN -0.090 nan 8.300 nan 0.000 0.475 336 L N 0.215 121.203 121.223 -0.391 0.000 2.275 336 L HA -0.119 4.220 4.340 -0.000 0.000 0.215 336 L C 2.350 179.013 176.870 -0.345 0.000 1.119 336 L CA 0.815 55.421 54.840 -0.390 0.000 0.790 336 L CB -0.918 41.041 42.059 -0.165 0.000 0.919 336 L HN 0.246 nan 8.230 nan 0.000 0.443 337 A N -0.639 122.002 122.820 -0.300 0.000 2.276 337 A HA 0.016 4.336 4.320 -0.000 0.000 0.212 337 A C 1.082 178.504 177.584 -0.270 0.000 1.230 337 A CA -0.033 51.868 52.037 -0.227 0.000 0.844 337 A CB -0.329 18.579 19.000 -0.153 0.000 0.860 337 A HN 0.380 nan 8.150 nan 0.000 0.486 338 K N -1.193 118.961 120.400 -0.409 0.000 3.088 338 K HA -0.215 4.105 4.320 -0.000 0.000 0.273 338 K C 0.639 177.071 176.600 -0.280 0.000 1.111 338 K CA 1.233 57.292 56.287 -0.380 0.000 0.803 338 K CB -1.188 31.161 32.500 -0.251 0.000 1.226 338 K HN 0.612 nan 8.250 nan 0.000 0.485 339 K N -0.071 120.117 120.400 -0.355 0.000 2.366 339 K HA -0.024 4.296 4.320 -0.000 0.000 0.198 339 K C 0.544 177.169 176.600 0.042 0.000 1.044 339 K CA 1.137 57.334 56.287 -0.149 0.000 0.973 339 K CB 0.015 32.470 32.500 -0.075 0.000 0.767 339 K HN 0.367 nan 8.250 nan 0.000 0.475 340 F N -2.419 117.545 119.950 0.024 0.000 2.713 340 F HA 0.414 4.941 4.527 -0.000 0.000 0.311 340 F C -1.503 174.339 175.800 0.071 0.000 1.141 340 F CA -1.758 56.268 58.000 0.043 0.000 0.939 340 F CB 0.994 40.003 39.000 0.014 0.000 1.325 340 F HN -0.363 nan 8.300 nan 0.000 0.453 341 D N 1.219 121.830 120.400 0.351 0.000 2.278 341 D HA 0.475 5.115 4.640 -0.000 0.000 0.245 341 D C -0.060 176.348 176.300 0.180 0.000 1.052 341 D CA -0.491 53.671 54.000 0.270 0.000 0.834 341 D CB 1.974 42.865 40.800 0.150 0.000 1.194 341 D HN 0.713 nan 8.370 nan 0.000 0.481 342 L N 2.211 123.516 121.223 0.136 0.000 2.556 342 L HA 0.094 4.434 4.340 -0.000 0.000 0.226 342 L C 1.190 178.041 176.870 -0.031 0.000 1.089 342 L CA -0.064 54.714 54.840 -0.103 0.000 0.864 342 L CB 0.163 41.968 42.059 -0.424 0.000 1.067 342 L HN 0.347 nan 8.230 nan 0.000 0.477 343 D N 0.586 121.010 120.400 0.041 0.000 2.133 343 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 343 D C 2.158 178.465 176.300 0.012 0.000 0.997 343 D CA 1.177 55.194 54.000 0.028 0.000 0.840 343 D CB -0.014 40.815 40.800 0.049 0.000 0.947 343 D HN 0.236 nan 8.370 nan 0.000 0.452 344 Q N -0.299 119.517 119.800 0.027 0.000 2.248 344 Q HA -0.104 4.236 4.340 -0.000 0.000 0.208 344 Q C 2.286 178.294 176.000 0.015 0.000 0.984 344 Q CA 0.672 56.489 55.803 0.023 0.000 0.875 344 Q CB -0.057 28.707 28.738 0.043 0.000 0.910 344 Q HN 0.430 nan 8.270 nan 0.000 0.433 345 L N -0.280 120.950 121.223 0.012 0.000 2.529 345 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 345 L C 0.675 177.542 176.870 -0.004 0.000 1.113 345 L CA -0.043 54.805 54.840 0.013 0.000 0.861 345 L CB 0.241 42.316 42.059 0.028 0.000 1.012 345 L HN 0.012 nan 8.230 nan 0.000 0.461 346 I N 0.431 120.989 120.570 -0.019 0.000 2.287 346 I HA 0.042 4.212 4.170 -0.000 0.000 0.290 346 I C 1.369 177.450 176.117 -0.060 0.000 1.069 346 I CA -0.078 61.206 61.300 -0.027 0.000 1.237 346 I CB 1.324 39.309 38.000 -0.026 0.000 1.418 346 I HN 0.066 nan 8.210 nan 0.000 0.481 347 T N 0.746 115.251 114.554 -0.082 0.000 3.035 347 T HA 0.106 4.456 4.350 -0.000 0.000 0.259 347 T C 0.453 174.857 174.700 -0.494 0.000 1.078 347 T CA 0.658 62.608 62.100 -0.249 0.000 1.132 347 T CB -0.151 68.582 68.868 -0.225 0.000 0.900 347 T HN 0.503 nan 8.240 nan 0.000 0.480 348 H N -0.667 118.386 119.070 -0.029 0.000 2.894 348 H HA 0.672 5.228 4.556 -0.000 0.000 0.367 348 H C -1.602 173.702 175.328 -0.040 0.000 1.144 348 H CA -0.870 55.157 56.048 -0.035 0.000 1.180 348 H CB 2.338 32.072 29.762 -0.046 0.000 1.758 348 H HN -0.014 nan 8.280 nan 0.000 0.541 349 V N 4.744 124.709 119.914 0.085 0.000 2.409 349 V HA 0.392 4.512 4.120 -0.000 0.000 0.290 349 V C -0.659 175.444 176.094 0.015 0.000 1.017 349 V CA -0.492 61.826 62.300 0.030 0.000 0.841 349 V CB 0.970 32.801 31.823 0.014 0.000 1.003 349 V HN 0.500 nan 8.190 nan 0.000 0.426 350 L N 5.433 126.644 121.223 -0.020 0.000 2.350 350 L HA 0.662 5.002 4.340 -0.000 0.000 0.260 350 L C -2.692 174.128 176.870 -0.083 0.000 1.015 350 L CA -2.276 52.533 54.840 -0.052 0.000 0.821 350 L CB 2.831 44.840 42.059 -0.084 0.000 1.370 350 L HN 0.335 nan 8.230 nan 0.000 0.416 351 P HA 0.016 nan 4.420 nan 0.000 0.269 351 P C 0.296 177.493 177.300 -0.171 0.000 1.215 351 P CA -0.187 62.853 63.100 -0.100 0.000 0.780 351 P CB 0.453 32.111 31.700 -0.070 0.000 0.898 352 F N 3.942 123.658 119.950 -0.390 0.000 2.154 352 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 352 F C 1.852 177.456 175.800 -0.326 0.000 1.087 352 F CA 1.813 59.502 58.000 -0.517 0.000 1.274 352 F CB -0.414 38.001 39.000 -0.974 0.000 1.009 352 F HN 0.259 nan 8.300 nan 0.000 0.485 353 K N 0.294 120.502 120.400 -0.319 0.000 2.360 353 K HA -0.141 4.178 4.320 -0.000 0.000 0.201 353 K C 0.933 177.344 176.600 -0.316 0.000 1.046 353 K CA 1.461 57.562 56.287 -0.309 0.000 0.945 353 K CB -0.529 31.910 32.500 -0.100 0.000 0.750 353 K HN 0.246 nan 8.250 nan 0.000 0.464 354 K N 1.220 121.446 120.400 -0.290 0.000 3.041 354 K HA 0.168 4.488 4.320 -0.000 0.000 0.243 354 K C 0.941 177.377 176.600 -0.274 0.000 1.167 354 K CA -0.165 55.988 56.287 -0.223 0.000 1.235 354 K CB 0.083 32.489 32.500 -0.157 0.000 1.205 354 K HN 0.215 nan 8.250 nan 0.000 0.448 355 I N 0.082 120.402 120.570 -0.417 0.000 2.315 355 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 355 I C 1.552 177.617 176.117 -0.087 0.000 1.117 355 I CA 1.355 62.402 61.300 -0.421 0.000 1.404 355 I CB 0.261 37.743 38.000 -0.863 0.000 1.071 355 I HN 0.184 nan 8.210 nan 0.000 0.419 356 S N 0.471 116.138 115.700 -0.056 0.000 2.382 356 S HA -0.239 4.230 4.470 -0.000 0.000 0.228 356 S C 1.765 176.400 174.600 0.058 0.000 1.027 356 S CA 1.652 59.889 58.200 0.061 0.000 0.991 356 S CB -0.278 62.925 63.200 0.005 0.000 0.823 356 S HN 0.517 nan 8.310 nan 0.000 0.469 357 E N 1.529 121.712 120.200 -0.029 0.000 2.106 357 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 357 E C 2.074 178.626 176.600 -0.081 0.000 0.984 357 E CA 1.336 57.700 56.400 -0.060 0.000 0.806 357 E CB -0.873 28.766 29.700 -0.102 0.000 0.750 357 E HN 0.399 nan 8.360 nan 0.000 0.458 358 G N -0.677 108.067 108.800 -0.094 0.000 2.442 358 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 358 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 358 G C 1.295 176.090 174.900 -0.174 0.000 1.141 358 G CA 0.799 45.800 45.100 -0.166 0.000 0.763 358 G HN 0.312 nan 8.290 nan 0.000 0.554 359 F N 0.606 120.513 119.950 -0.070 0.000 2.367 359 F HA 0.129 4.655 4.527 -0.000 0.000 0.298 359 F C 2.521 178.309 175.800 -0.019 0.000 1.094 359 F CA 1.145 59.140 58.000 -0.008 0.000 1.409 359 F CB 0.129 39.164 39.000 0.058 0.000 1.064 359 F HN 0.201 nan 8.300 nan 0.000 0.528 360 E N 0.289 120.551 120.200 0.103 0.000 2.047 360 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 360 E C 2.145 178.742 176.600 -0.005 0.000 0.987 360 E CA 1.061 57.486 56.400 0.041 0.000 0.799 360 E CB -0.101 29.601 29.700 0.004 0.000 0.752 360 E HN 0.186 nan 8.360 nan 0.000 0.449 361 L N 1.116 122.301 121.223 -0.063 0.000 2.131 361 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 361 L C 2.481 179.324 176.870 -0.046 0.000 1.092 361 L CA 1.033 55.822 54.840 -0.086 0.000 0.759 361 L CB -1.207 40.725 42.059 -0.211 0.000 0.903 361 L HN 0.280 nan 8.230 nan 0.000 0.435 362 L N -0.044 121.138 121.223 -0.069 0.000 1.961 362 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 362 L C 2.245 179.116 176.870 0.001 0.000 1.072 362 L CA 1.834 56.637 54.840 -0.062 0.000 0.749 362 L CB -0.920 41.045 42.059 -0.157 0.000 0.889 362 L HN 0.314 nan 8.230 nan 0.000 0.432 363 N N -0.299 118.422 118.700 0.035 0.000 2.289 363 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 363 N C 1.712 177.248 175.510 0.043 0.000 1.016 363 N CA 1.458 54.544 53.050 0.060 0.000 0.872 363 N CB -0.305 38.233 38.487 0.086 0.000 0.973 363 N HN 0.626 nan 8.380 nan 0.000 0.433 364 S N -0.624 115.092 115.700 0.027 0.000 2.650 364 S HA 0.219 4.689 4.470 -0.000 0.000 0.219 364 S C 1.394 176.006 174.600 0.020 0.000 0.960 364 S CA 0.407 58.619 58.200 0.020 0.000 0.925 364 S CB -0.010 63.195 63.200 0.009 0.000 0.775 364 S HN 0.392 nan 8.310 nan 0.000 0.525 365 G N 1.237 110.052 108.800 0.025 0.000 2.166 365 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 365 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 365 G C 0.388 175.305 174.900 0.027 0.000 0.986 365 G CA 0.553 45.669 45.100 0.027 0.000 0.683 365 G HN 0.618 nan 8.290 nan 0.000 0.527 366 Q N -0.325 119.493 119.800 0.031 0.000 2.212 366 Q HA 0.476 4.816 4.340 -0.000 0.000 0.213 366 Q C 0.419 176.491 176.000 0.121 0.000 0.874 366 Q CA 0.521 56.358 55.803 0.057 0.000 0.965 366 Q CB 0.667 29.433 28.738 0.048 0.000 1.074 366 Q HN 0.297 nan 8.270 nan 0.000 0.473 367 S N -0.618 115.137 115.700 0.092 0.000 2.535 367 S HA 0.341 4.810 4.470 -0.000 0.000 0.272 367 S C -0.082 174.555 174.600 0.062 0.000 1.149 367 S CA -0.624 57.655 58.200 0.131 0.000 0.888 367 S CB 0.945 64.241 63.200 0.161 0.000 1.110 367 S HN 0.058 nan 8.310 nan 0.000 0.463 368 I N 2.154 122.754 120.570 0.049 0.000 3.233 368 I HA 0.353 4.523 4.170 -0.000 0.000 0.228 368 I C 0.803 176.932 176.117 0.020 0.000 1.039 368 I CA 0.812 62.130 61.300 0.030 0.000 1.455 368 I CB -0.494 37.520 38.000 0.024 0.000 1.311 368 I HN 0.455 nan 8.210 nan 0.000 0.437 369 R N 1.066 121.577 120.500 0.019 0.000 2.387 369 R HA 0.448 4.788 4.340 -0.000 0.000 0.314 369 R C -0.956 175.358 176.300 0.023 0.000 0.958 369 R CA -0.303 55.801 56.100 0.006 0.000 0.846 369 R CB 1.404 31.707 30.300 0.004 0.000 1.147 369 R HN 0.208 nan 8.270 nan 0.000 0.447 370 T N 2.243 116.797 114.554 -0.000 0.000 2.771 370 T HA 0.373 4.723 4.350 -0.000 0.000 0.281 370 T C -0.211 174.478 174.700 -0.018 0.000 0.982 370 T CA -0.398 61.710 62.100 0.013 0.000 0.978 370 T CB 1.627 70.462 68.868 -0.055 0.000 0.930 370 T HN 0.091 nan 8.240 nan 0.000 0.447 371 V N 5.444 125.358 119.914 0.000 0.000 2.370 371 V HA 0.413 4.533 4.120 -0.000 0.000 0.283 371 V C -0.135 175.953 176.094 -0.010 0.000 1.023 371 V CA -0.796 61.507 62.300 0.005 0.000 0.857 371 V CB 1.243 33.072 31.823 0.010 0.000 0.985 371 V HN 0.719 nan 8.190 nan 0.000 0.443 372 L N 5.378 126.596 121.223 -0.008 0.000 2.292 372 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 372 L C 0.654 177.489 176.870 -0.058 0.000 1.065 372 L CA -0.200 54.603 54.840 -0.060 0.000 0.806 372 L CB 1.582 43.598 42.059 -0.072 0.000 1.175 372 L HN 0.750 nan 8.230 nan 0.000 0.431 373 T N -0.976 113.517 114.554 -0.102 0.000 2.925 373 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 373 T C -0.403 174.183 174.700 -0.191 0.000 1.021 373 T CA -0.541 61.521 62.100 -0.063 0.000 1.042 373 T CB 1.528 70.393 68.868 -0.004 0.000 1.037 373 T HN 0.162 nan 8.240 nan 0.000 0.481 374 F N 0.000 119.959 119.950 0.016 0.000 2.286 374 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 374 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 374 F CB 0.000 38.934 39.000 -0.111 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574