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 1wnt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MELFLAGRRV LVTGAGKGIG RGTVQALHAT GARVVAVSRT QADLDSLVRE DATA SEQUENCE CPGIEPVCVD LGDWEATERA LGSVGPVDLL VNNAAVALLQ PFLEVTKEAF DATA SEQUENCE DRSFEVNLRA VIQVSQIVAR GLIARGVPGA IVNVSSQcSQ RAVTNHSVYc DATA SEQUENCE STKGALDMLT KVMALELGPH KIRVNAVNPT VVMTSMGQAT WSDPHKAKTM DATA SEQUENCE LNRIPLGKFA EVEHVVNAIL FLLSDRSGMT TGSTLPVEGG FWAC 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 E N 4.181 124.366 120.200 -0.025 0.000 2.070 2 E HA 0.268 4.618 4.350 0.000 0.000 0.282 2 E C 0.172 176.766 176.600 -0.012 0.000 1.104 2 E CA 0.078 56.463 56.400 -0.026 0.000 0.876 2 E CB 0.545 30.139 29.700 -0.176 0.000 1.055 2 E HN 0.762 nan 8.360 nan 0.000 0.401 3 L N 3.506 124.789 121.223 0.099 0.000 2.209 3 L HA 0.041 4.381 4.340 0.000 0.000 0.207 3 L C 0.208 177.215 176.870 0.228 0.000 1.094 3 L CA 0.173 55.078 54.840 0.108 0.000 0.790 3 L CB -0.030 42.090 42.059 0.101 0.000 0.932 3 L HN 0.567 nan 8.230 nan 0.000 0.447 4 F N -0.376 119.571 119.950 -0.005 0.000 3.030 4 F HA -0.213 4.314 4.527 0.000 0.000 0.309 4 F C 0.889 176.681 175.800 -0.014 0.000 0.941 4 F CA 0.148 58.141 58.000 -0.011 0.000 1.082 4 F CB -1.763 37.229 39.000 -0.013 0.000 1.113 4 F HN -0.068 nan 8.300 nan 0.000 0.716 5 L N -0.484 120.790 121.223 0.084 0.000 2.477 5 L HA 0.349 4.689 4.340 0.000 0.000 0.220 5 L C 1.756 178.602 176.870 -0.040 0.000 1.106 5 L CA 0.552 55.405 54.840 0.021 0.000 0.851 5 L CB -0.355 41.723 42.059 0.032 0.000 0.994 5 L HN 0.357 nan 8.230 nan 0.000 0.462 6 A N 0.630 123.402 122.820 -0.080 0.000 2.587 6 A HA 0.277 4.597 4.320 0.000 0.000 0.233 6 A C 1.566 179.070 177.584 -0.133 0.000 1.049 6 A CA 0.753 52.719 52.037 -0.120 0.000 0.754 6 A CB -0.444 18.458 19.000 -0.164 0.000 0.977 6 A HN 0.620 nan 8.150 nan 0.000 0.509 7 G N 1.420 110.156 108.800 -0.107 0.000 2.187 7 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 7 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 7 G C 0.388 175.246 174.900 -0.070 0.000 1.000 7 G CA 0.867 45.913 45.100 -0.091 0.000 0.718 7 G HN 0.910 nan 8.290 nan 0.000 0.519 8 R N -0.531 119.935 120.500 -0.057 0.000 2.474 8 R HA 0.486 4.826 4.340 0.000 0.000 0.295 8 R C 0.414 176.701 176.300 -0.023 0.000 0.980 8 R CA -1.005 55.072 56.100 -0.037 0.000 0.934 8 R CB 1.101 31.384 30.300 -0.027 0.000 1.101 8 R HN 0.208 nan 8.270 nan 0.000 0.469 9 R N 1.567 122.056 120.500 -0.018 0.000 2.316 9 R HA 0.188 4.529 4.340 0.000 0.000 0.314 9 R C -0.968 175.328 176.300 -0.007 0.000 1.069 9 R CA 0.032 56.125 56.100 -0.012 0.000 0.959 9 R CB 0.571 30.863 30.300 -0.014 0.000 0.987 9 R HN 0.282 nan 8.270 nan 0.000 0.446 10 V N 6.686 126.599 119.914 -0.000 0.000 2.482 10 V HA 0.287 4.407 4.120 0.000 0.000 0.295 10 V C -0.493 175.603 176.094 0.004 0.000 1.026 10 V CA -0.826 61.476 62.300 0.003 0.000 0.856 10 V CB 1.537 33.366 31.823 0.011 0.000 1.001 10 V HN 0.674 nan 8.190 nan 0.000 0.424 11 L N 5.261 126.483 121.223 -0.001 0.000 2.312 11 L HA 0.717 5.057 4.340 0.000 0.000 0.281 11 L C -0.755 176.114 176.870 -0.001 0.000 1.070 11 L CA -0.290 54.547 54.840 -0.004 0.000 0.805 11 L CB 1.582 43.634 42.059 -0.012 0.000 1.174 11 L HN 0.499 nan 8.230 nan 0.000 0.434 12 V N 3.428 123.342 119.914 -0.001 0.000 2.398 12 V HA 0.229 4.349 4.120 0.000 0.000 0.282 12 V C 0.169 176.262 176.094 -0.003 0.000 1.014 12 V CA -0.593 61.708 62.300 0.001 0.000 0.838 12 V CB 1.671 33.498 31.823 0.006 0.000 1.018 12 V HN 0.873 nan 8.190 nan 0.000 0.432 13 T N 1.038 115.590 114.554 -0.003 0.000 2.899 13 T HA 0.508 4.858 4.350 0.000 0.000 0.295 13 T C 1.125 175.824 174.700 -0.001 0.000 1.033 13 T CA 0.607 62.705 62.100 -0.005 0.000 1.084 13 T CB 1.360 70.225 68.868 -0.006 0.000 0.979 13 T HN 2.010 nan 8.240 nan 0.000 0.532 14 G N 1.094 109.893 108.800 -0.001 0.000 2.246 14 G HA2 -0.068 3.893 3.960 0.000 0.000 0.273 14 G HA3 -0.068 3.893 3.960 0.000 0.000 0.273 14 G C 0.802 175.702 174.900 -0.000 0.000 1.055 14 G CA 0.078 45.179 45.100 0.001 0.000 0.851 14 G HN 1.539 nan 8.290 nan 0.000 0.500 15 A N -0.420 122.398 122.820 -0.004 0.000 2.167 15 A HA 0.466 4.786 4.320 0.000 0.000 0.214 15 A C 2.596 180.174 177.584 -0.009 0.000 1.151 15 A CA 1.627 53.660 52.037 -0.006 0.000 0.735 15 A CB -0.416 18.579 19.000 -0.008 0.000 0.802 15 A HN 1.580 nan 8.150 nan 0.000 0.467 16 G N 0.449 109.244 108.800 -0.009 0.000 2.469 16 G HA2 -0.104 3.857 3.960 0.000 0.000 0.219 16 G HA3 -0.104 3.857 3.960 0.000 0.000 0.219 16 G C 0.894 175.788 174.900 -0.010 0.000 1.150 16 G CA 1.258 46.352 45.100 -0.010 0.000 0.763 16 G HN 0.670 nan 8.290 nan 0.000 0.561 17 K N -2.642 117.754 120.400 -0.006 0.000 2.315 17 K HA 0.523 4.843 4.320 0.000 0.000 0.264 17 K C 0.989 177.588 176.600 -0.002 0.000 0.928 17 K CA -0.443 55.841 56.287 -0.005 0.000 0.768 17 K CB -0.128 32.369 32.500 -0.004 0.000 1.477 17 K HN 0.501 nan 8.250 nan 0.000 0.363 18 G N 1.222 110.022 108.800 -0.000 0.000 2.616 18 G HA2 -0.359 3.601 3.960 0.000 0.000 0.361 18 G HA3 -0.359 3.601 3.960 0.000 0.000 0.361 18 G C 0.980 175.881 174.900 0.003 0.000 1.361 18 G CA 1.206 46.307 45.100 0.003 0.000 0.969 18 G HN 0.599 nan 8.290 nan 0.000 0.528 19 I N 2.013 122.587 120.570 0.006 0.000 2.423 19 I HA -0.070 4.100 4.170 0.000 0.000 0.254 19 I C 2.965 179.086 176.117 0.007 0.000 1.151 19 I CA 1.850 63.154 61.300 0.008 0.000 1.421 19 I CB -0.569 37.438 38.000 0.012 0.000 1.079 19 I HN 0.576 nan 8.210 nan 0.000 0.431 20 G N 0.150 108.954 108.800 0.006 0.000 2.414 20 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 20 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 20 G C 1.811 176.711 174.900 0.001 0.000 1.188 20 G CA 0.329 45.432 45.100 0.005 0.000 0.783 20 G HN 0.162 nan 8.290 nan 0.000 0.537 21 R N 0.363 120.861 120.500 -0.003 0.000 2.113 21 R HA -0.111 4.229 4.340 0.000 0.000 0.231 21 R C 2.892 179.188 176.300 -0.007 0.000 1.129 21 R CA 1.897 57.992 56.100 -0.010 0.000 0.915 21 R CB -1.229 29.064 30.300 -0.012 0.000 0.837 21 R HN 0.321 nan 8.270 nan 0.000 0.430 22 G N -0.231 108.567 108.800 -0.004 0.000 2.556 22 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 22 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 22 G C 1.397 176.301 174.900 0.006 0.000 1.156 22 G CA 1.685 46.784 45.100 -0.002 0.000 0.766 22 G HN 0.396 nan 8.290 nan 0.000 0.583 23 T N 0.285 114.845 114.554 0.009 0.000 2.881 23 T HA -0.060 4.290 4.350 0.000 0.000 0.270 23 T C 2.433 177.146 174.700 0.022 0.000 1.068 23 T CA 1.038 63.148 62.100 0.017 0.000 1.131 23 T CB -0.094 68.784 68.868 0.017 0.000 0.871 23 T HN 0.094 nan 8.240 nan 0.000 0.479 24 V N 0.895 120.818 119.914 0.014 0.000 2.302 24 V HA -0.161 3.959 4.120 0.000 0.000 0.243 24 V C 2.536 178.649 176.094 0.033 0.000 1.036 24 V CA 1.560 63.869 62.300 0.016 0.000 1.020 24 V CB -0.546 31.272 31.823 -0.008 0.000 0.657 24 V HN 0.412 nan 8.190 nan 0.000 0.453 25 Q N 0.154 119.962 119.800 0.014 0.000 1.967 25 Q HA -0.270 4.070 4.340 0.000 0.000 0.210 25 Q C 2.348 178.395 176.000 0.078 0.000 1.005 25 Q CA 2.505 58.326 55.803 0.030 0.000 0.862 25 Q CB -0.684 28.058 28.738 0.008 0.000 0.939 25 Q HN 0.639 nan 8.270 nan 0.000 0.417 26 A N 0.351 123.200 122.820 0.049 0.000 1.997 26 A HA -0.212 4.108 4.320 0.000 0.000 0.221 26 A C 2.039 179.659 177.584 0.059 0.000 1.172 26 A CA 1.412 53.477 52.037 0.047 0.000 0.645 26 A CB -0.756 18.262 19.000 0.030 0.000 0.813 26 A HN 0.393 nan 8.150 nan 0.000 0.454 27 L N -2.018 119.245 121.223 0.067 0.000 2.217 27 L HA -0.117 4.223 4.340 0.000 0.000 0.211 27 L C 2.579 179.499 176.870 0.083 0.000 1.107 27 L CA 1.091 55.969 54.840 0.064 0.000 0.783 27 L CB -0.424 41.668 42.059 0.055 0.000 0.919 27 L HN 0.624 nan 8.230 nan 0.000 0.442 28 H N -0.218 118.851 119.070 -0.001 0.000 2.284 28 H HA -0.130 4.426 4.556 0.000 0.000 0.304 28 H C 2.143 177.469 175.328 -0.003 0.000 1.069 28 H CA 1.399 57.445 56.048 -0.004 0.000 1.327 28 H CB 0.366 30.125 29.762 -0.005 0.000 1.387 28 H HN 0.329 nan 8.280 nan 0.000 0.498 29 A N -0.028 122.829 122.820 0.061 0.000 1.986 29 A HA -0.195 4.125 4.320 0.000 0.000 0.220 29 A C 2.516 180.080 177.584 -0.032 0.000 1.171 29 A CA 2.181 54.218 52.037 0.000 0.000 0.640 29 A CB -1.192 17.831 19.000 0.038 0.000 0.811 29 A HN 0.502 nan 8.150 nan 0.000 0.451 30 T N -1.410 113.137 114.554 -0.012 0.000 2.929 30 T HA 0.194 4.544 4.350 0.000 0.000 0.271 30 T C 1.340 176.008 174.700 -0.053 0.000 1.085 30 T CA 1.907 64.000 62.100 -0.011 0.000 1.125 30 T CB -0.421 68.456 68.868 0.014 0.000 0.874 30 T HN 1.624 nan 8.240 nan 0.000 0.494 31 G N 0.355 109.092 108.800 -0.106 0.000 2.131 31 G HA2 -0.022 3.938 3.960 0.000 0.000 0.223 31 G HA3 -0.022 3.938 3.960 0.000 0.000 0.223 31 G C 0.097 174.928 174.900 -0.115 0.000 0.990 31 G CA 0.007 45.022 45.100 -0.142 0.000 0.671 31 G HN 0.865 nan 8.290 nan 0.000 0.521 32 A N -0.285 122.488 122.820 -0.078 0.000 2.302 32 A HA 0.840 5.160 4.320 0.000 0.000 0.285 32 A C 0.640 178.207 177.584 -0.027 0.000 1.105 32 A CA -0.347 51.663 52.037 -0.045 0.000 0.816 32 A CB 0.495 19.486 19.000 -0.015 0.000 1.067 32 A HN 0.488 nan 8.150 nan 0.000 0.489 33 R N 0.233 120.722 120.500 -0.018 0.000 2.298 33 R HA 0.456 4.796 4.340 0.000 0.000 0.310 33 R C -1.040 175.273 176.300 0.023 0.000 1.068 33 R CA -0.054 56.048 56.100 0.004 0.000 0.957 33 R CB 0.916 31.211 30.300 -0.008 0.000 1.003 33 R HN 0.400 nan 8.270 nan 0.000 0.454 34 V N 4.020 123.964 119.914 0.049 0.000 2.495 34 V HA 0.308 4.429 4.120 0.000 0.000 0.298 34 V C -0.301 175.807 176.094 0.023 0.000 1.031 34 V CA -0.919 61.406 62.300 0.042 0.000 0.871 34 V CB 2.084 33.948 31.823 0.068 0.000 0.988 34 V HN 0.435 nan 8.190 nan 0.000 0.432 35 V N 4.166 124.086 119.914 0.010 0.000 2.311 35 V HA 0.615 4.736 4.120 0.000 0.000 0.275 35 V C 0.554 176.646 176.094 -0.003 0.000 1.022 35 V CA -0.428 61.872 62.300 -0.000 0.000 0.830 35 V CB 1.254 33.073 31.823 -0.007 0.000 1.012 35 V HN 0.976 nan 8.190 nan 0.000 0.452 36 A N 5.641 128.457 122.820 -0.007 0.000 2.252 36 A HA 0.714 5.034 4.320 0.000 0.000 0.309 36 A C -0.358 177.218 177.584 -0.013 0.000 1.285 36 A CA -0.376 51.656 52.037 -0.010 0.000 0.900 36 A CB 0.644 19.635 19.000 -0.016 0.000 1.157 36 A HN 0.630 nan 8.150 nan 0.000 0.536 37 V N 2.639 122.546 119.914 -0.012 0.000 2.370 37 V HA 0.679 4.799 4.120 0.000 0.000 0.279 37 V C 0.452 176.539 176.094 -0.011 0.000 1.029 37 V CA -0.052 62.240 62.300 -0.014 0.000 0.870 37 V CB 0.895 32.708 31.823 -0.017 0.000 0.984 37 V HN 0.926 nan 8.190 nan 0.000 0.451 38 S N 2.823 118.516 115.700 -0.011 0.000 2.656 38 S HA 0.524 4.995 4.470 0.000 0.000 0.273 38 S C 0.528 175.124 174.600 -0.007 0.000 1.168 38 S CA -0.663 57.532 58.200 -0.008 0.000 0.817 38 S CB 2.235 65.429 63.200 -0.009 0.000 1.146 38 S HN 0.745 nan 8.310 nan 0.000 0.475 39 R N 0.088 120.585 120.500 -0.004 0.000 2.140 39 R HA 0.212 4.553 4.340 0.000 0.000 0.213 39 R C -0.114 176.184 176.300 -0.004 0.000 1.059 39 R CA 0.857 56.956 56.100 -0.002 0.000 1.000 39 R CB 0.056 30.356 30.300 0.001 0.000 0.910 39 R HN 0.507 nan 8.270 nan 0.000 0.455 40 T N 0.683 115.234 114.554 -0.005 0.000 2.801 40 T HA 0.067 4.418 4.350 0.000 0.000 0.306 40 T C 0.174 174.869 174.700 -0.008 0.000 1.020 40 T CA -0.346 61.751 62.100 -0.006 0.000 0.948 40 T CB 1.638 70.503 68.868 -0.006 0.000 0.962 40 T HN 0.115 nan 8.240 nan 0.000 0.465 41 Q N 3.672 123.468 119.800 -0.008 0.000 2.173 41 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 41 Q C 2.300 178.294 176.000 -0.011 0.000 0.989 41 Q CA 2.314 58.111 55.803 -0.009 0.000 0.872 41 Q CB -0.303 28.430 28.738 -0.008 0.000 0.909 41 Q HN 0.874 nan 8.270 nan 0.000 0.420 42 A N 0.472 123.286 122.820 -0.009 0.000 1.892 42 A HA -0.283 4.038 4.320 0.000 0.000 0.218 42 A C 1.797 179.374 177.584 -0.012 0.000 1.188 42 A CA 2.038 54.069 52.037 -0.010 0.000 0.631 42 A CB -0.901 18.094 19.000 -0.008 0.000 0.822 42 A HN 0.476 nan 8.150 nan 0.000 0.447 43 D N -0.224 120.169 120.400 -0.012 0.000 2.097 43 D HA -0.116 4.524 4.640 0.000 0.000 0.195 43 D C 1.913 178.202 176.300 -0.019 0.000 0.989 43 D CA 1.119 55.111 54.000 -0.014 0.000 0.827 43 D CB -0.378 40.415 40.800 -0.012 0.000 0.966 43 D HN 0.448 nan 8.370 nan 0.000 0.456 44 L N 0.826 122.038 121.223 -0.018 0.000 2.093 44 L HA -0.157 4.183 4.340 0.000 0.000 0.208 44 L C 1.923 178.777 176.870 -0.026 0.000 1.085 44 L CA 0.895 55.721 54.840 -0.023 0.000 0.755 44 L CB -0.206 41.842 42.059 -0.019 0.000 0.904 44 L HN -0.056 nan 8.230 nan 0.000 0.435 45 D N -0.206 120.181 120.400 -0.021 0.000 2.103 45 D HA -0.199 4.441 4.640 0.000 0.000 0.190 45 D C 2.331 178.616 176.300 -0.027 0.000 0.997 45 D CA 1.964 55.951 54.000 -0.021 0.000 0.833 45 D CB -0.466 40.325 40.800 -0.016 0.000 0.961 45 D HN 0.359 nan 8.370 nan 0.000 0.447 46 S N 0.933 116.618 115.700 -0.025 0.000 2.365 46 S HA -0.185 4.286 4.470 0.000 0.000 0.225 46 S C 2.049 176.625 174.600 -0.041 0.000 1.039 46 S CA 0.687 58.870 58.200 -0.028 0.000 1.033 46 S CB -0.749 62.437 63.200 -0.023 0.000 0.887 46 S HN 0.105 nan 8.310 nan 0.000 0.447 47 L N 1.950 123.145 121.223 -0.047 0.000 1.978 47 L HA -0.077 4.264 4.340 0.000 0.000 0.218 47 L C 2.696 179.509 176.870 -0.095 0.000 1.075 47 L CA 1.550 56.348 54.840 -0.069 0.000 0.767 47 L CB -1.375 40.646 42.059 -0.063 0.000 0.890 47 L HN 0.295 nan 8.230 nan 0.000 0.434 48 V N -0.512 119.356 119.914 -0.076 0.000 2.370 48 V HA -0.382 3.738 4.120 0.000 0.000 0.252 48 V C 2.859 178.913 176.094 -0.068 0.000 1.068 48 V CA 2.182 64.438 62.300 -0.074 0.000 1.061 48 V CB -0.488 31.309 31.823 -0.043 0.000 0.656 48 V HN 0.508 nan 8.190 nan 0.000 0.455 49 R N -0.218 120.250 120.500 -0.053 0.000 2.081 49 R HA -0.163 4.178 4.340 0.000 0.000 0.235 49 R C 2.162 178.431 176.300 -0.051 0.000 1.131 49 R CA 1.943 58.019 56.100 -0.040 0.000 0.960 49 R CB -0.207 30.076 30.300 -0.029 0.000 0.856 49 R HN 0.664 nan 8.270 nan 0.000 0.436 50 E N -1.136 119.019 120.200 -0.074 0.000 2.028 50 E HA -0.060 4.291 4.350 0.000 0.000 0.190 50 E C 0.002 176.508 176.600 -0.156 0.000 0.984 50 E CA 1.174 57.523 56.400 -0.086 0.000 0.800 50 E CB 0.200 29.849 29.700 -0.086 0.000 0.758 50 E HN 0.256 nan 8.360 nan 0.000 0.448 51 C N 3.064 122.181 119.300 -0.305 0.000 2.288 51 C HA 0.395 4.855 4.460 0.000 0.000 0.328 51 C C -2.479 172.287 174.990 -0.374 0.000 1.071 51 C CA -2.141 56.417 59.018 -0.766 0.000 1.594 51 C CB -0.794 26.213 27.740 -1.221 0.000 1.700 51 C HN 0.136 nan 8.230 nan 0.000 0.436 52 P HA 0.316 nan 4.420 nan 0.000 0.271 52 P C 0.947 178.334 177.300 0.145 0.000 1.216 52 P CA 1.493 64.614 63.100 0.035 0.000 0.771 52 P CB 0.458 32.191 31.700 0.055 0.000 0.864 53 G N 2.550 111.399 108.800 0.081 0.000 2.131 53 G HA2 -0.196 3.764 3.960 0.000 0.000 0.223 53 G HA3 -0.196 3.764 3.960 0.000 0.000 0.223 53 G C -0.010 174.942 174.900 0.087 0.000 0.990 53 G CA 0.037 45.190 45.100 0.089 0.000 0.671 53 G HN 0.657 nan 8.290 nan 0.000 0.521 54 I N -1.189 119.407 120.570 0.044 0.000 2.330 54 I HA 0.624 4.794 4.170 0.000 0.000 0.286 54 I C 0.311 176.429 176.117 0.001 0.000 1.025 54 I CA -1.108 60.205 61.300 0.020 0.000 1.197 54 I CB 0.892 38.872 38.000 -0.034 0.000 1.358 54 I HN 0.156 nan 8.210 nan 0.000 0.467 55 E N 7.743 127.947 120.200 0.006 0.000 2.159 55 E HA 0.232 4.582 4.350 0.000 0.000 0.272 55 E C -2.416 174.179 176.600 -0.009 0.000 1.138 55 E CA -1.671 54.727 56.400 -0.003 0.000 0.915 55 E CB -0.051 29.647 29.700 -0.003 0.000 1.028 55 E HN 0.472 nan 8.360 nan 0.000 0.423 56 P HA 0.173 nan 4.420 nan 0.000 0.277 56 P C -0.464 176.827 177.300 -0.015 0.000 1.240 56 P CA -0.518 62.573 63.100 -0.016 0.000 0.798 56 P CB 1.304 32.993 31.700 -0.018 0.000 0.979 57 V N 1.992 121.897 119.914 -0.016 0.000 2.655 57 V HA 0.149 4.269 4.120 0.000 0.000 0.301 57 V C -0.091 175.993 176.094 -0.016 0.000 1.082 57 V CA -0.516 61.774 62.300 -0.017 0.000 0.899 57 V CB 1.942 33.753 31.823 -0.020 0.000 1.014 57 V HN 0.742 nan 8.190 nan 0.000 0.429 58 C N 4.964 124.255 119.300 -0.014 0.000 2.365 58 C HA 0.947 5.407 4.460 0.000 0.000 0.351 58 C C -0.068 174.914 174.990 -0.013 0.000 1.240 58 C CA 0.142 59.153 59.018 -0.012 0.000 2.062 58 C CB 0.771 28.506 27.740 -0.010 0.000 2.387 58 C HN 0.951 nan 8.230 nan 0.000 0.537 59 V N 4.711 124.619 119.914 -0.010 0.000 2.989 59 V HA 0.231 4.351 4.120 0.000 0.000 0.259 59 V C -1.487 174.604 176.094 -0.004 0.000 1.813 59 V CA -0.584 61.710 62.300 -0.010 0.000 0.939 59 V CB 1.853 33.664 31.823 -0.020 0.000 1.361 59 V HN 0.935 nan 8.190 nan 0.000 0.454 60 D N 4.276 124.677 120.400 0.003 0.000 2.352 60 D HA 0.264 4.905 4.640 0.000 0.000 0.245 60 D C 0.999 177.308 176.300 0.015 0.000 1.224 60 D CA -0.146 53.862 54.000 0.012 0.000 0.879 60 D CB 1.408 42.221 40.800 0.022 0.000 1.057 60 D HN 0.581 nan 8.370 nan 0.000 0.491 61 L N 3.160 124.391 121.223 0.012 0.000 2.376 61 L HA 0.001 4.341 4.340 0.000 0.000 0.219 61 L C 2.386 179.281 176.870 0.042 0.000 1.133 61 L CA 0.631 55.478 54.840 0.012 0.000 0.816 61 L CB 0.110 42.172 42.059 0.005 0.000 0.933 61 L HN 0.483 nan 8.230 nan 0.000 0.449 62 G N -1.567 107.263 108.800 0.051 0.000 2.776 62 G HA2 -0.156 3.804 3.960 0.000 0.000 0.209 62 G HA3 -0.156 3.804 3.960 0.000 0.000 0.209 62 G C 0.327 175.287 174.900 0.099 0.000 1.145 62 G CA 0.008 45.153 45.100 0.075 0.000 0.791 62 G HN 0.187 nan 8.290 nan 0.000 0.530 63 D N -0.428 120.025 120.400 0.089 0.000 2.441 63 D HA 0.059 4.699 4.640 0.000 0.000 0.231 63 D C 0.554 176.941 176.300 0.145 0.000 1.073 63 D CA -0.920 53.148 54.000 0.113 0.000 0.850 63 D CB 0.544 41.387 40.800 0.071 0.000 1.062 63 D HN 0.148 nan 8.370 nan 0.000 0.524 64 W N 4.215 125.525 121.300 0.017 0.000 2.333 64 W HA -0.211 4.449 4.660 0.000 0.000 0.316 64 W C 0.941 177.467 176.519 0.012 0.000 1.215 64 W CA 1.360 58.715 57.345 0.016 0.000 1.278 64 W CB 0.251 29.722 29.460 0.019 0.000 1.154 64 W HN 0.468 nan 8.180 nan 0.000 0.486 65 E N 0.617 120.977 120.200 0.267 0.000 2.051 65 E HA -0.147 4.203 4.350 0.000 0.000 0.192 65 E C 2.363 178.982 176.600 0.030 0.000 0.991 65 E CA 2.191 58.680 56.400 0.149 0.000 0.799 65 E CB -0.972 28.823 29.700 0.159 0.000 0.748 65 E HN 0.232 nan 8.360 nan 0.000 0.449 66 A N -0.127 122.712 122.820 0.032 0.000 2.121 66 A HA -0.100 4.220 4.320 0.000 0.000 0.218 66 A C 2.130 179.690 177.584 -0.040 0.000 1.154 66 A CA 1.671 53.709 52.037 0.001 0.000 0.679 66 A CB -0.399 18.610 19.000 0.015 0.000 0.795 66 A HN 0.219 nan 8.150 nan 0.000 0.458 67 T N -1.147 113.359 114.554 -0.080 0.000 2.983 67 T HA -0.026 4.324 4.350 0.000 0.000 0.250 67 T C 1.857 176.432 174.700 -0.207 0.000 1.037 67 T CA 0.844 62.864 62.100 -0.133 0.000 1.142 67 T CB -0.095 68.685 68.868 -0.147 0.000 0.876 67 T HN 0.659 nan 8.240 nan 0.000 0.455 68 E N 1.871 121.884 120.200 -0.312 0.000 2.209 68 E HA -0.238 4.112 4.350 0.000 0.000 0.196 68 E C 2.119 178.615 176.600 -0.173 0.000 0.993 68 E CA 1.198 57.394 56.400 -0.339 0.000 0.819 68 E CB 0.081 29.531 29.700 -0.417 0.000 0.745 68 E HN 0.553 nan 8.360 nan 0.000 0.477 69 R N -0.627 119.805 120.500 -0.114 0.000 2.195 69 R HA 0.283 4.623 4.340 0.000 0.000 0.197 69 R C 2.024 178.291 176.300 -0.056 0.000 0.990 69 R CA 0.760 56.821 56.100 -0.066 0.000 1.048 69 R CB -0.360 29.918 30.300 -0.037 0.000 0.997 69 R HN 0.035 nan 8.270 nan 0.000 0.502 70 A N 0.776 123.561 122.820 -0.059 0.000 2.235 70 A HA 0.249 4.569 4.320 0.000 0.000 0.208 70 A C 1.389 178.941 177.584 -0.053 0.000 1.172 70 A CA 0.457 52.466 52.037 -0.046 0.000 0.786 70 A CB -0.144 18.832 19.000 -0.039 0.000 0.804 70 A HN 0.367 nan 8.150 nan 0.000 0.479 71 L N -2.743 118.438 121.223 -0.070 0.000 3.217 71 L HA 0.209 4.549 4.340 0.000 0.000 0.288 71 L C 2.167 178.995 176.870 -0.070 0.000 1.202 71 L CA 0.391 55.188 54.840 -0.071 0.000 1.027 71 L CB 0.310 42.314 42.059 -0.092 0.000 1.427 71 L HN 0.346 nan 8.230 nan 0.000 0.600 72 G N 0.449 109.208 108.800 -0.068 0.000 2.462 72 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 72 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 72 G C 0.979 175.853 174.900 -0.044 0.000 1.121 72 G CA 1.242 46.307 45.100 -0.059 0.000 0.758 72 G HN 0.428 nan 8.290 nan 0.000 0.559 73 S N -1.020 114.658 115.700 -0.038 0.000 2.474 73 S HA 0.347 4.817 4.470 0.000 0.000 0.224 73 S C 0.377 174.961 174.600 -0.028 0.000 1.209 73 S CA -0.312 57.871 58.200 -0.030 0.000 1.212 73 S CB 1.033 64.219 63.200 -0.024 0.000 1.137 73 S HN 0.064 nan 8.310 nan 0.000 0.446 74 V N 2.008 121.902 119.914 -0.032 0.000 3.620 74 V HA 0.440 4.560 4.120 0.000 0.000 0.286 74 V C 1.292 177.371 176.094 -0.024 0.000 1.288 74 V CA 1.217 63.500 62.300 -0.029 0.000 1.178 74 V CB -0.942 30.861 31.823 -0.033 0.000 0.986 74 V HN 1.199 nan 8.190 nan 0.000 0.431 75 G N 1.792 110.578 108.800 -0.024 0.000 2.698 75 G HA2 -0.192 3.768 3.960 0.000 0.000 0.233 75 G HA3 -0.192 3.768 3.960 0.000 0.000 0.233 75 G C -2.291 172.596 174.900 -0.022 0.000 1.352 75 G CA -0.200 44.887 45.100 -0.021 0.000 0.879 75 G HN 0.450 nan 8.290 nan 0.000 0.567 76 P HA 0.507 nan 4.420 nan 0.000 0.287 76 P C -0.300 176.989 177.300 -0.019 0.000 1.307 76 P CA -0.132 62.955 63.100 -0.020 0.000 0.777 76 P CB 1.485 33.174 31.700 -0.019 0.000 0.883 77 V N 3.007 122.910 119.914 -0.019 0.000 2.881 77 V HA 0.341 4.461 4.120 0.000 0.000 0.316 77 V C 0.355 176.440 176.094 -0.014 0.000 1.070 77 V CA -0.272 62.018 62.300 -0.016 0.000 0.976 77 V CB 1.979 33.792 31.823 -0.016 0.000 1.038 77 V HN 0.474 nan 8.190 nan 0.000 0.446 78 D N 2.982 123.375 120.400 -0.011 0.000 2.473 78 D HA 0.264 4.904 4.640 0.000 0.000 0.242 78 D C -0.234 176.063 176.300 -0.005 0.000 1.106 78 D CA 0.375 54.369 54.000 -0.009 0.000 0.854 78 D CB 1.132 41.926 40.800 -0.010 0.000 1.192 78 D HN 0.317 nan 8.370 nan 0.000 0.503 79 L N 1.379 122.600 121.223 -0.004 0.000 2.381 79 L HA 0.542 4.882 4.340 0.000 0.000 0.268 79 L C -1.195 175.675 176.870 0.000 0.000 0.997 79 L CA -0.957 53.883 54.840 0.000 0.000 0.818 79 L CB 2.845 44.906 42.059 0.003 0.000 1.310 79 L HN -0.180 nan 8.230 nan 0.000 0.416 80 L N 2.924 124.148 121.223 0.002 0.000 2.436 80 L HA 0.638 4.979 4.340 0.000 0.000 0.268 80 L C -1.220 175.654 176.870 0.007 0.000 0.974 80 L CA -0.305 54.536 54.840 0.002 0.000 0.826 80 L CB 2.200 44.258 42.059 -0.001 0.000 1.291 80 L HN 0.282 nan 8.230 nan 0.000 0.406 81 V N 4.442 124.361 119.914 0.007 0.000 2.284 81 V HA 0.387 4.508 4.120 0.000 0.000 0.274 81 V C -0.199 175.899 176.094 0.007 0.000 1.023 81 V CA -0.548 61.758 62.300 0.010 0.000 0.808 81 V CB 0.894 32.725 31.823 0.014 0.000 1.035 81 V HN 0.789 nan 8.190 nan 0.000 0.445 82 N N 4.033 122.737 118.700 0.007 0.000 2.415 82 N HA 0.180 4.920 4.740 0.000 0.000 0.250 82 N C 0.943 176.456 175.510 0.005 0.000 1.127 82 N CA -0.206 52.846 53.050 0.004 0.000 0.945 82 N CB 0.385 38.874 38.487 0.003 0.000 1.196 82 N HN 0.637 nan 8.380 nan 0.000 0.499 83 N N 1.875 120.579 118.700 0.006 0.000 2.211 83 N HA 0.056 4.796 4.740 0.000 0.000 0.216 83 N C -0.412 175.106 175.510 0.013 0.000 1.240 83 N CA -0.130 52.927 53.050 0.011 0.000 0.895 83 N CB 0.536 39.030 38.487 0.012 0.000 1.102 83 N HN 0.418 nan 8.380 nan 0.000 0.498 84 A N 1.234 124.059 122.820 0.009 0.000 2.520 84 A HA 0.566 4.886 4.320 0.000 0.000 0.245 84 A C 0.014 177.608 177.584 0.017 0.000 1.072 84 A CA 0.328 52.372 52.037 0.012 0.000 0.761 84 A CB -0.003 19.001 19.000 0.007 0.000 1.004 84 A HN 0.403 nan 8.150 nan 0.000 0.499 85 A N 2.060 124.897 122.820 0.028 0.000 2.594 85 A HA 0.618 4.939 4.320 0.000 0.000 0.296 85 A C -1.067 176.549 177.584 0.054 0.000 1.061 85 A CA -0.280 51.783 52.037 0.044 0.000 0.689 85 A CB 0.926 19.968 19.000 0.069 0.000 1.280 85 A HN 1.782 nan 8.150 nan 0.000 0.406 86 V N 0.600 120.547 119.914 0.055 0.000 2.815 86 V HA 0.823 4.944 4.120 0.000 0.000 0.314 86 V C 0.140 176.254 176.094 0.035 0.000 1.064 86 V CA 0.110 62.427 62.300 0.028 0.000 0.952 86 V CB 1.877 33.706 31.823 0.011 0.000 1.020 86 V HN 1.909 nan 8.190 nan 0.000 0.439 87 A N 6.661 129.431 122.820 -0.084 0.000 2.399 87 A HA 0.708 5.028 4.320 0.000 0.000 0.327 87 A C -0.886 176.569 177.584 -0.215 0.000 1.367 87 A CA -0.372 51.505 52.037 -0.267 0.000 0.842 87 A CB 0.066 18.758 19.000 -0.513 0.000 1.142 87 A HN 0.747 nan 8.150 nan 0.000 0.495 88 L N 3.707 124.854 121.223 -0.128 0.000 2.259 88 L HA 0.360 4.700 4.340 0.000 0.000 0.288 88 L C -0.614 176.177 176.870 -0.132 0.000 1.051 88 L CA -0.024 54.757 54.840 -0.098 0.000 0.824 88 L CB 0.835 42.882 42.059 -0.020 0.000 1.206 88 L HN 0.552 nan 8.230 nan 0.000 0.429 89 L N 4.739 125.846 121.223 -0.193 0.000 2.262 89 L HA 0.497 4.838 4.340 0.000 0.000 0.288 89 L C -0.365 176.442 176.870 -0.106 0.000 1.035 89 L CA -0.308 54.394 54.840 -0.230 0.000 0.820 89 L CB 0.948 42.790 42.059 -0.362 0.000 1.204 89 L HN 0.638 nan 8.230 nan 0.000 0.424 90 Q N 4.046 123.822 119.800 -0.040 0.000 2.331 90 Q HA 0.431 4.771 4.340 0.000 0.000 0.272 90 Q C -2.539 173.492 176.000 0.053 0.000 1.062 90 Q CA -1.989 53.815 55.803 0.001 0.000 0.806 90 Q CB 3.170 31.910 28.738 0.004 0.000 1.312 90 Q HN 0.316 nan 8.270 nan 0.000 0.431 91 P HA -0.080 nan 4.420 nan 0.000 0.269 91 P C -0.173 177.209 177.300 0.137 0.000 1.211 91 P CA 0.107 63.271 63.100 0.108 0.000 0.781 91 P CB 0.462 32.208 31.700 0.078 0.000 0.877 92 F N 1.803 121.793 119.950 0.065 0.000 2.171 92 F HA -0.125 4.402 4.527 0.000 0.000 0.300 92 F C 1.531 177.363 175.800 0.053 0.000 1.090 92 F CA 1.493 59.535 58.000 0.070 0.000 1.293 92 F CB -0.216 38.826 39.000 0.071 0.000 1.013 92 F HN 0.122 nan 8.300 nan 0.000 0.486 93 L N -0.177 121.058 121.223 0.020 0.000 2.599 93 L HA -0.000 4.340 4.340 0.000 0.000 0.230 93 L C 1.158 177.955 176.870 -0.121 0.000 1.141 93 L CA 0.659 55.440 54.840 -0.097 0.000 0.877 93 L CB -0.381 41.705 42.059 0.044 0.000 1.009 93 L HN 0.184 nan 8.230 nan 0.000 0.447 94 E N -1.026 119.118 120.200 -0.093 0.000 2.526 94 E HA 0.099 4.450 4.350 0.000 0.000 0.208 94 E C 0.267 176.821 176.600 -0.076 0.000 0.997 94 E CA -0.258 56.102 56.400 -0.067 0.000 0.961 94 E CB 0.946 30.631 29.700 -0.024 0.000 1.030 94 E HN 0.061 nan 8.360 nan 0.000 0.483 95 V N 2.704 122.546 119.914 -0.121 0.000 2.720 95 V HA -0.067 4.053 4.120 0.000 0.000 0.307 95 V C 0.820 176.875 176.094 -0.065 0.000 1.071 95 V CA 0.793 63.048 62.300 -0.074 0.000 1.199 95 V CB 0.624 32.390 31.823 -0.095 0.000 0.900 95 V HN 0.294 nan 8.190 nan 0.000 0.494 96 T N 2.152 116.704 114.554 -0.004 0.000 2.948 96 T HA 0.366 4.716 4.350 0.000 0.000 0.285 96 T C 0.853 175.573 174.700 0.033 0.000 1.019 96 T CA -0.645 61.454 62.100 -0.001 0.000 1.013 96 T CB 1.561 70.435 68.868 0.010 0.000 1.117 96 T HN 0.603 nan 8.240 nan 0.000 0.533 97 K N 0.083 120.488 120.400 0.008 0.000 2.155 97 K HA -0.113 4.208 4.320 0.000 0.000 0.203 97 K C 1.870 178.524 176.600 0.090 0.000 1.052 97 K CA 1.850 58.147 56.287 0.015 0.000 0.948 97 K CB -0.074 32.413 32.500 -0.022 0.000 0.728 97 K HN 0.842 nan 8.250 nan 0.000 0.448 98 E N 0.168 120.413 120.200 0.075 0.000 2.060 98 E HA -0.014 4.336 4.350 0.000 0.000 0.189 98 E C 1.948 178.617 176.600 0.114 0.000 0.974 98 E CA 0.886 57.336 56.400 0.084 0.000 0.808 98 E CB -0.496 29.234 29.700 0.050 0.000 0.768 98 E HN 0.219 nan 8.360 nan 0.000 0.453 99 A N 1.176 124.058 122.820 0.103 0.000 1.884 99 A HA -0.245 4.075 4.320 0.000 0.000 0.219 99 A C 2.174 179.870 177.584 0.188 0.000 1.197 99 A CA 1.851 53.956 52.037 0.113 0.000 0.637 99 A CB -1.212 17.841 19.000 0.088 0.000 0.827 99 A HN 0.390 nan 8.150 nan 0.000 0.450 100 F N 0.869 120.874 119.950 0.092 0.000 2.095 100 F HA -0.240 4.287 4.527 0.000 0.000 0.298 100 F C 1.958 177.874 175.800 0.194 0.000 1.104 100 F CA 2.370 60.455 58.000 0.142 0.000 1.232 100 F CB -0.186 38.795 39.000 -0.032 0.000 0.987 100 F HN 0.256 nan 8.300 nan 0.000 0.475 101 D N -0.333 120.254 120.400 0.310 0.000 2.097 101 D HA -0.143 4.497 4.640 0.000 0.000 0.197 101 D C 2.450 178.846 176.300 0.160 0.000 0.984 101 D CA 0.851 54.985 54.000 0.223 0.000 0.826 101 D CB -0.376 40.520 40.800 0.160 0.000 0.973 101 D HN 0.151 nan 8.370 nan 0.000 0.460 102 R N 0.688 121.264 120.500 0.127 0.000 2.062 102 R HA -0.053 4.287 4.340 0.000 0.000 0.231 102 R C 2.268 178.620 176.300 0.086 0.000 1.136 102 R CA 1.012 57.168 56.100 0.093 0.000 0.948 102 R CB -0.481 29.858 30.300 0.065 0.000 0.845 102 R HN 0.072 nan 8.270 nan 0.000 0.430 103 S N 0.626 116.375 115.700 0.081 0.000 2.381 103 S HA -0.187 4.283 4.470 0.000 0.000 0.230 103 S C 1.752 176.306 174.600 -0.076 0.000 1.052 103 S CA 1.806 60.009 58.200 0.004 0.000 1.068 103 S CB -0.425 62.772 63.200 -0.005 0.000 0.918 103 S HN 0.266 nan 8.310 nan 0.000 0.448 104 F N 1.283 121.125 119.950 -0.180 0.000 2.367 104 F HA 0.099 4.626 4.527 0.000 0.000 0.298 104 F C 2.388 178.159 175.800 -0.050 0.000 1.094 104 F CA 0.407 58.306 58.000 -0.168 0.000 1.409 104 F CB -0.418 38.417 39.000 -0.276 0.000 1.064 104 F HN 0.189 nan 8.300 nan 0.000 0.528 105 E N -0.190 120.100 120.200 0.151 0.000 2.072 105 E HA -0.134 4.216 4.350 0.000 0.000 0.191 105 E C 2.221 178.875 176.600 0.090 0.000 0.985 105 E CA 1.308 57.783 56.400 0.125 0.000 0.801 105 E CB -0.033 29.736 29.700 0.115 0.000 0.750 105 E HN 0.159 nan 8.360 nan 0.000 0.452 106 V N 1.284 121.230 119.914 0.052 0.000 2.326 106 V HA -0.139 3.981 4.120 0.000 0.000 0.238 106 V C 1.479 177.573 176.094 0.001 0.000 1.038 106 V CA 1.354 63.673 62.300 0.031 0.000 1.032 106 V CB -0.490 31.346 31.823 0.023 0.000 0.675 106 V HN 0.182 nan 8.190 nan 0.000 0.467 107 N N -0.062 118.611 118.700 -0.045 0.000 2.585 107 N HA -0.077 4.663 4.740 0.000 0.000 0.188 107 N C 1.103 176.550 175.510 -0.104 0.000 1.102 107 N CA 1.034 54.027 53.050 -0.094 0.000 0.920 107 N CB 0.168 38.549 38.487 -0.176 0.000 0.963 107 N HN 0.439 nan 8.380 nan 0.000 0.447 108 L N -1.370 119.819 121.223 -0.057 0.000 2.463 108 L HA 0.282 4.622 4.340 0.000 0.000 0.208 108 L C 1.791 178.693 176.870 0.053 0.000 1.082 108 L CA 0.313 55.141 54.840 -0.020 0.000 0.997 108 L CB -0.285 41.745 42.059 -0.050 0.000 1.953 108 L HN -0.235 nan 8.230 nan 0.000 0.499 109 R N 0.245 120.802 120.500 0.095 0.000 2.081 109 R HA -0.062 4.278 4.340 0.000 0.000 0.235 109 R C 2.054 178.455 176.300 0.169 0.000 1.131 109 R CA 1.593 57.789 56.100 0.159 0.000 0.960 109 R CB -0.285 30.128 30.300 0.188 0.000 0.856 109 R HN 0.487 nan 8.270 nan 0.000 0.436 110 A N 0.433 123.322 122.820 0.116 0.000 1.903 110 A HA -0.186 4.134 4.320 0.000 0.000 0.219 110 A C 2.259 179.868 177.584 0.042 0.000 1.191 110 A CA 2.026 54.105 52.037 0.071 0.000 0.638 110 A CB -0.880 18.144 19.000 0.040 0.000 0.823 110 A HN 0.241 nan 8.150 nan 0.000 0.451 111 V N 0.285 120.222 119.914 0.038 0.000 2.324 111 V HA -0.323 3.797 4.120 0.000 0.000 0.250 111 V C 2.391 178.507 176.094 0.037 0.000 1.060 111 V CA 2.259 64.574 62.300 0.025 0.000 1.042 111 V CB -0.766 31.068 31.823 0.018 0.000 0.650 111 V HN 0.603 nan 8.190 nan 0.000 0.450 112 I N -0.977 119.637 120.570 0.072 0.000 2.500 112 I HA -0.202 3.968 4.170 0.000 0.000 0.252 112 I C 2.584 178.748 176.117 0.078 0.000 1.142 112 I CA 1.238 62.593 61.300 0.091 0.000 1.451 112 I CB -0.407 37.678 38.000 0.141 0.000 1.093 112 I HN 0.368 nan 8.210 nan 0.000 0.430 113 Q N 0.965 120.802 119.800 0.062 0.000 1.967 113 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 113 Q C 2.464 178.390 176.000 -0.123 0.000 0.985 113 Q CA 2.149 57.885 55.803 -0.112 0.000 0.839 113 Q CB 0.040 28.599 28.738 -0.299 0.000 0.906 113 Q HN 0.329 nan 8.270 nan 0.000 0.423 114 V N 0.610 120.472 119.914 -0.088 0.000 2.231 114 V HA -0.302 3.819 4.120 0.000 0.000 0.248 114 V C 2.318 178.385 176.094 -0.045 0.000 1.054 114 V CA 2.152 64.409 62.300 -0.072 0.000 1.015 114 V CB -0.935 30.860 31.823 -0.048 0.000 0.638 114 V HN 0.326 nan 8.190 nan 0.000 0.444 115 S N -0.908 114.780 115.700 -0.019 0.000 2.402 115 S HA -0.305 4.165 4.470 0.000 0.000 0.233 115 S C 1.991 176.587 174.600 -0.007 0.000 1.030 115 S CA 1.685 59.882 58.200 -0.005 0.000 1.003 115 S CB -0.379 62.828 63.200 0.012 0.000 0.813 115 S HN 0.645 nan 8.310 nan 0.000 0.477 116 Q N 0.279 120.074 119.800 -0.007 0.000 2.050 116 Q HA -0.073 4.268 4.340 0.000 0.000 0.202 116 Q C 2.167 178.150 176.000 -0.027 0.000 0.980 116 Q CA 1.233 57.034 55.803 -0.004 0.000 0.840 116 Q CB -0.321 28.424 28.738 0.012 0.000 0.898 116 Q HN 0.535 nan 8.270 nan 0.000 0.424 117 I N -0.165 120.374 120.570 -0.052 0.000 2.058 117 I HA -0.315 3.855 4.170 0.000 0.000 0.235 117 I C 2.320 178.411 176.117 -0.044 0.000 1.053 117 I CA 1.089 62.354 61.300 -0.058 0.000 1.313 117 I CB -0.553 37.399 38.000 -0.079 0.000 1.039 117 I HN 0.024 nan 8.210 nan 0.000 0.396 118 V N 1.180 121.070 119.914 -0.039 0.000 2.313 118 V HA -0.396 3.724 4.120 0.000 0.000 0.253 118 V C 2.627 178.704 176.094 -0.029 0.000 1.070 118 V CA 2.286 64.568 62.300 -0.030 0.000 1.057 118 V CB -1.226 30.584 31.823 -0.023 0.000 0.653 118 V HN 0.586 nan 8.190 nan 0.000 0.450 119 A N -0.570 122.234 122.820 -0.027 0.000 1.930 119 A HA -0.196 4.124 4.320 0.000 0.000 0.217 119 A C 2.352 179.902 177.584 -0.058 0.000 1.175 119 A CA 1.687 53.705 52.037 -0.031 0.000 0.627 119 A CB -0.476 18.514 19.000 -0.016 0.000 0.815 119 A HN 0.513 nan 8.150 nan 0.000 0.443 120 R N -0.746 119.722 120.500 -0.053 0.000 2.091 120 R HA -0.129 4.211 4.340 0.000 0.000 0.238 120 R C 2.387 178.648 176.300 -0.065 0.000 1.136 120 R CA 1.343 57.405 56.100 -0.064 0.000 0.959 120 R CB -0.673 29.600 30.300 -0.045 0.000 0.856 120 R HN 0.538 nan 8.270 nan 0.000 0.437 121 G N 0.924 109.695 108.800 -0.049 0.000 2.433 121 G HA2 -0.240 3.721 3.960 0.000 0.000 0.216 121 G HA3 -0.240 3.721 3.960 0.000 0.000 0.216 121 G C 1.426 176.300 174.900 -0.043 0.000 1.186 121 G CA 0.502 45.577 45.100 -0.041 0.000 0.779 121 G HN 0.123 nan 8.290 nan 0.000 0.543 122 L N -0.026 121.171 121.223 -0.042 0.000 1.997 122 L HA -0.152 4.189 4.340 0.000 0.000 0.216 122 L C 2.903 179.740 176.870 -0.055 0.000 1.074 122 L CA 1.172 55.990 54.840 -0.037 0.000 0.763 122 L CB -0.378 41.665 42.059 -0.026 0.000 0.890 122 L HN 0.206 nan 8.230 nan 0.000 0.434 123 I N -0.657 119.849 120.570 -0.106 0.000 2.179 123 I HA -0.320 3.850 4.170 0.000 0.000 0.242 123 I C 2.745 178.799 176.117 -0.105 0.000 1.088 123 I CA 1.245 62.439 61.300 -0.176 0.000 1.357 123 I CB -0.355 37.435 38.000 -0.349 0.000 1.051 123 I HN 0.249 nan 8.210 nan 0.000 0.409 124 A N 0.724 123.496 122.820 -0.081 0.000 1.883 124 A HA -0.238 4.082 4.320 0.000 0.000 0.217 124 A C 2.296 179.860 177.584 -0.033 0.000 1.186 124 A CA 1.749 53.755 52.037 -0.051 0.000 0.624 124 A CB -0.618 18.357 19.000 -0.042 0.000 0.822 124 A HN 0.351 nan 8.150 nan 0.000 0.444 125 R N -1.292 119.190 120.500 -0.030 0.000 2.307 125 R HA 0.188 4.528 4.340 0.000 0.000 0.199 125 R C 1.112 177.405 176.300 -0.012 0.000 1.000 125 R CA 0.523 56.612 56.100 -0.018 0.000 1.023 125 R CB -0.243 30.047 30.300 -0.017 0.000 0.908 125 R HN 0.749 nan 8.270 nan 0.000 0.473 126 G N 0.802 109.594 108.800 -0.013 0.000 2.272 126 G HA2 -0.231 3.729 3.960 0.000 0.000 0.280 126 G HA3 -0.231 3.729 3.960 0.000 0.000 0.280 126 G C -0.283 174.623 174.900 0.009 0.000 1.067 126 G CA 0.035 45.137 45.100 0.003 0.000 0.902 126 G HN 0.154 nan 8.290 nan 0.000 0.500 127 V N 1.276 121.192 119.914 0.004 0.000 2.769 127 V HA 0.711 4.832 4.120 0.000 0.000 0.312 127 V C -1.649 174.454 176.094 0.015 0.000 1.061 127 V CA -1.518 60.786 62.300 0.007 0.000 0.931 127 V CB 2.481 34.303 31.823 -0.001 0.000 1.010 127 V HN 0.242 nan 8.190 nan 0.000 0.433 128 P HA 0.537 nan 4.420 nan 0.000 0.276 128 P C -0.241 177.067 177.300 0.014 0.000 1.252 128 P CA 0.145 63.259 63.100 0.022 0.000 0.802 128 P CB 1.639 33.350 31.700 0.019 0.000 1.035 129 G N -1.110 107.699 108.800 0.015 0.000 2.578 129 G HA2 0.659 4.619 3.960 0.000 0.000 0.302 129 G HA3 0.659 4.619 3.960 0.000 0.000 0.302 129 G C -2.091 172.812 174.900 0.006 0.000 1.243 129 G CA -0.128 44.977 45.100 0.008 0.000 0.843 129 G HN 0.662 nan 8.290 nan 0.000 0.486 130 A N -0.900 121.923 122.820 0.004 0.000 2.594 130 A HA 0.708 5.029 4.320 0.000 0.000 0.296 130 A C -1.530 176.056 177.584 0.004 0.000 1.056 130 A CA -0.490 51.548 52.037 0.001 0.000 0.693 130 A CB 0.860 19.854 19.000 -0.010 0.000 1.278 130 A HN 1.074 nan 8.150 nan 0.000 0.408 131 I N 1.061 121.635 120.570 0.008 0.000 2.582 131 I HA 0.609 4.779 4.170 0.000 0.000 0.292 131 I C -0.975 175.150 176.117 0.014 0.000 1.066 131 I CA -1.172 60.135 61.300 0.010 0.000 1.053 131 I CB 2.140 40.148 38.000 0.013 0.000 1.241 131 I HN 0.320 nan 8.210 nan 0.000 0.421 132 V N 4.651 124.574 119.914 0.015 0.000 2.444 132 V HA 0.339 4.459 4.120 0.000 0.000 0.294 132 V C -0.459 175.646 176.094 0.018 0.000 1.022 132 V CA -0.609 61.704 62.300 0.021 0.000 0.850 132 V CB 1.893 33.731 31.823 0.025 0.000 0.992 132 V HN 0.732 nan 8.190 nan 0.000 0.426 133 N N 3.220 121.932 118.700 0.020 0.000 2.444 133 N HA 0.421 5.161 4.740 0.000 0.000 0.262 133 N C -0.664 174.854 175.510 0.014 0.000 0.974 133 N CA -0.657 52.401 53.050 0.013 0.000 0.933 133 N CB 2.193 40.686 38.487 0.010 0.000 1.137 133 N HN 0.431 nan 8.380 nan 0.000 0.498 134 V N 2.186 122.106 119.914 0.010 0.000 2.341 134 V HA -0.008 4.112 4.120 0.000 0.000 0.248 134 V C 0.961 177.054 176.094 -0.002 0.000 1.107 134 V CA 0.231 62.537 62.300 0.010 0.000 1.069 134 V CB 0.014 31.846 31.823 0.014 0.000 1.177 134 V HN 0.708 nan 8.190 nan 0.000 0.492 135 S N 3.836 119.537 115.700 0.002 0.000 2.154 135 S HA 0.564 5.034 4.470 0.000 0.000 0.201 135 S C 0.481 175.073 174.600 -0.014 0.000 1.305 135 S CA 0.487 58.677 58.200 -0.016 0.000 1.238 135 S CB 1.137 64.347 63.200 0.018 0.000 0.810 135 S HN 0.853 nan 8.310 nan 0.000 0.411 136 S N -1.599 114.114 115.700 0.023 0.000 2.615 136 S HA 0.230 4.700 4.470 0.000 0.000 0.268 136 S C 0.117 174.821 174.600 0.172 0.000 1.146 136 S CA 0.099 58.325 58.200 0.043 0.000 0.818 136 S CB 0.695 63.898 63.200 0.005 0.000 1.111 136 S HN 0.753 nan 8.310 nan 0.000 0.465 137 Q N 0.493 120.369 119.800 0.126 0.000 2.167 137 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 137 Q C 1.975 178.246 176.000 0.453 0.000 0.970 137 Q CA 2.160 58.155 55.803 0.321 0.000 0.855 137 Q CB -0.457 28.229 28.738 -0.086 0.000 0.911 137 Q HN 0.827 nan 8.270 nan 0.000 0.438 138 c N 0.737 119.456 118.600 0.199 0.000 2.576 138 c HA 0.249 4.820 4.570 0.000 0.000 0.267 138 c C 2.491 176.637 174.090 0.094 0.000 1.364 138 c CA 0.295 56.715 56.329 0.152 0.000 1.723 138 c CB -1.317 41.288 42.510 0.159 0.000 1.778 138 c HN 0.588 nan 8.230 nan 0.000 0.572 139 S N 0.411 116.169 115.700 0.097 0.000 2.603 139 S HA -0.025 4.445 4.470 0.000 0.000 0.229 139 S C 1.373 175.949 174.600 -0.040 0.000 0.972 139 S CA 1.050 59.260 58.200 0.017 0.000 0.935 139 S CB -0.485 62.738 63.200 0.038 0.000 0.769 139 S HN 0.922 nan 8.310 nan 0.000 0.536 140 Q N -0.532 119.217 119.800 -0.086 0.000 1.988 140 Q HA 0.324 4.664 4.340 0.000 0.000 0.202 140 Q C -0.609 175.272 176.000 -0.197 0.000 0.760 140 Q CA -0.393 55.254 55.803 -0.259 0.000 0.940 140 Q CB 0.775 29.130 28.738 -0.639 0.000 1.214 140 Q HN 0.273 nan 8.270 nan 0.000 0.432 141 R N 1.136 121.622 120.500 -0.023 0.000 2.538 141 R HA 0.684 5.024 4.340 0.000 0.000 0.292 141 R C -0.984 175.388 176.300 0.120 0.000 1.008 141 R CA -0.351 55.799 56.100 0.084 0.000 0.896 141 R CB 2.056 32.528 30.300 0.285 0.000 1.187 141 R HN 0.107 nan 8.270 nan 0.000 0.440 142 A N 2.557 125.434 122.820 0.096 0.000 2.371 142 A HA 0.608 4.929 4.320 0.000 0.000 0.257 142 A C -0.047 177.603 177.584 0.109 0.000 1.089 142 A CA -0.307 51.789 52.037 0.098 0.000 0.794 142 A CB 0.739 19.783 19.000 0.073 0.000 1.029 142 A HN 0.393 nan 8.150 nan 0.000 0.488 143 V N 0.812 120.774 119.914 0.081 0.000 2.962 143 V HA 0.410 4.531 4.120 0.000 0.000 0.313 143 V C 0.367 176.501 176.094 0.067 0.000 1.099 143 V CA -0.764 61.552 62.300 0.027 0.000 0.971 143 V CB 1.998 33.743 31.823 -0.130 0.000 1.028 143 V HN 0.972 nan 8.190 nan 0.000 0.430 144 T N 3.145 117.748 114.554 0.083 0.000 2.937 144 T HA 0.099 4.450 4.350 0.000 0.000 0.316 144 T C 0.761 175.612 174.700 0.251 0.000 1.079 144 T CA 0.413 62.594 62.100 0.134 0.000 1.131 144 T CB -0.181 68.744 68.868 0.095 0.000 1.000 144 T HN 0.863 nan 8.240 nan 0.000 0.549 145 N N 0.591 119.432 118.700 0.235 0.000 2.741 145 N HA -0.174 4.566 4.740 0.000 0.000 0.251 145 N C -0.424 175.244 175.510 0.263 0.000 1.112 145 N CA 0.878 54.057 53.050 0.215 0.000 0.750 145 N CB -1.400 37.162 38.487 0.125 0.000 1.119 145 N HN 0.741 nan 8.380 nan 0.000 0.561 146 H N -1.824 117.326 119.070 0.134 0.000 2.651 146 H HA 0.359 4.915 4.556 0.000 0.000 0.241 146 H C 0.992 176.451 175.328 0.217 0.000 1.225 146 H CA 0.047 56.204 56.048 0.181 0.000 0.942 146 H CB 0.385 30.281 29.762 0.223 0.000 1.996 146 H HN 0.133 nan 8.280 nan 0.000 0.600 147 S N -0.778 115.114 115.700 0.321 0.000 2.368 147 S HA -0.135 4.336 4.470 0.000 0.000 0.225 147 S C 2.120 176.916 174.600 0.327 0.000 1.030 147 S CA 1.261 59.665 58.200 0.340 0.000 0.999 147 S CB -0.056 63.432 63.200 0.480 0.000 0.844 147 S HN 0.242 nan 8.310 nan 0.000 0.459 148 V N 0.307 120.402 119.914 0.302 0.000 2.446 148 V HA -0.036 4.084 4.120 0.000 0.000 0.244 148 V C 1.996 178.162 176.094 0.121 0.000 1.039 148 V CA 1.178 63.656 62.300 0.296 0.000 1.045 148 V CB -0.675 31.325 31.823 0.296 0.000 0.681 148 V HN 0.475 nan 8.190 nan 0.000 0.459 149 Y N 0.669 120.968 120.300 -0.001 0.000 2.097 149 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 149 Y C 2.624 178.514 175.900 -0.015 0.000 1.152 149 Y CA 2.046 60.113 58.100 -0.055 0.000 1.136 149 Y CB -0.818 37.626 38.460 -0.026 0.000 0.975 149 Y HN 0.248 nan 8.280 nan 0.000 0.498 150 c N -0.262 118.409 118.600 0.119 0.000 2.413 150 c HA -0.201 4.369 4.570 0.000 0.000 0.277 150 c C 2.891 176.951 174.090 -0.049 0.000 1.265 150 c CA 1.609 57.949 56.329 0.018 0.000 1.752 150 c CB -1.437 41.161 42.510 0.146 0.000 1.998 150 c HN 0.667 nan 8.230 nan 0.000 0.489 151 S N 0.941 116.650 115.700 0.015 0.000 2.383 151 S HA -0.170 4.301 4.470 0.000 0.000 0.227 151 S C 1.946 176.446 174.600 -0.167 0.000 1.026 151 S CA 1.930 60.157 58.200 0.046 0.000 0.981 151 S CB -0.799 62.578 63.200 0.294 0.000 0.818 151 S HN 0.900 nan 8.310 nan 0.000 0.472 152 T N 1.303 115.561 114.554 -0.493 0.000 2.652 152 T HA -0.092 4.258 4.350 0.000 0.000 0.267 152 T C 1.765 176.245 174.700 -0.367 0.000 1.039 152 T CA 0.977 62.671 62.100 -0.676 0.000 1.153 152 T CB -0.361 68.049 68.868 -0.762 0.000 0.863 152 T HN 0.064 nan 8.240 nan 0.000 0.428 153 K N 1.655 121.830 120.400 -0.374 0.000 2.063 153 K HA 0.048 4.368 4.320 0.000 0.000 0.208 153 K C 2.665 179.183 176.600 -0.138 0.000 1.048 153 K CA 1.620 57.738 56.287 -0.282 0.000 0.928 153 K CB -1.423 30.861 32.500 -0.359 0.000 0.713 153 K HN 0.586 nan 8.250 nan 0.000 0.442 154 G N 0.780 109.517 108.800 -0.105 0.000 2.418 154 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 154 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 154 G C 1.712 176.594 174.900 -0.031 0.000 1.158 154 G CA 1.220 46.292 45.100 -0.046 0.000 0.771 154 G HN 0.386 nan 8.290 nan 0.000 0.545 155 A N 0.545 123.341 122.820 -0.041 0.000 1.883 155 A HA -0.012 4.308 4.320 0.000 0.000 0.217 155 A C 2.358 179.930 177.584 -0.021 0.000 1.186 155 A CA 1.741 53.773 52.037 -0.009 0.000 0.624 155 A CB -0.563 18.430 19.000 -0.012 0.000 0.822 155 A HN 0.383 nan 8.150 nan 0.000 0.444 156 L N 0.361 121.548 121.223 -0.060 0.000 2.012 156 L HA -0.206 4.134 4.340 0.000 0.000 0.210 156 L C 1.715 178.579 176.870 -0.010 0.000 1.073 156 L CA 2.554 57.369 54.840 -0.042 0.000 0.748 156 L CB -0.966 41.051 42.059 -0.071 0.000 0.891 156 L HN 0.394 nan 8.230 nan 0.000 0.431 157 D N -1.173 119.224 120.400 -0.005 0.000 2.104 157 D HA -0.219 4.421 4.640 0.000 0.000 0.194 157 D C 2.217 178.526 176.300 0.016 0.000 0.994 157 D CA 1.279 55.288 54.000 0.016 0.000 0.830 157 D CB -0.187 40.623 40.800 0.016 0.000 0.959 157 D HN 0.218 nan 8.370 nan 0.000 0.452 158 M N 0.044 119.651 119.600 0.012 0.000 2.229 158 M HA -0.022 4.458 4.480 0.000 0.000 0.264 158 M C 2.021 178.336 176.300 0.024 0.000 1.063 158 M CA 0.549 55.860 55.300 0.018 0.000 1.114 158 M CB -0.714 31.899 32.600 0.021 0.000 1.387 158 M HN 0.070 nan 8.290 nan 0.000 0.420 159 L N 0.036 121.273 121.223 0.023 0.000 2.046 159 L HA -0.127 4.213 4.340 0.000 0.000 0.208 159 L C 2.090 178.977 176.870 0.028 0.000 1.077 159 L CA 1.913 56.770 54.840 0.029 0.000 0.747 159 L CB -1.153 40.923 42.059 0.028 0.000 0.896 159 L HN 0.254 nan 8.230 nan 0.000 0.432 160 T N 0.159 114.728 114.554 0.024 0.000 2.665 160 T HA -0.234 4.116 4.350 0.000 0.000 0.268 160 T C 1.775 176.492 174.700 0.029 0.000 1.035 160 T CA 2.080 64.196 62.100 0.027 0.000 1.151 160 T CB -0.244 68.642 68.868 0.029 0.000 0.862 160 T HN 0.442 nan 8.240 nan 0.000 0.438 161 K N 0.756 121.172 120.400 0.027 0.000 2.217 161 K HA 0.041 4.361 4.320 0.000 0.000 0.202 161 K C 2.314 178.929 176.600 0.025 0.000 1.051 161 K CA 0.772 57.074 56.287 0.025 0.000 0.952 161 K CB -0.252 32.261 32.500 0.023 0.000 0.736 161 K HN 0.257 nan 8.250 nan 0.000 0.453 162 V N 1.618 121.548 119.914 0.027 0.000 2.379 162 V HA -0.195 3.926 4.120 0.000 0.000 0.245 162 V C 2.328 178.442 176.094 0.033 0.000 1.044 162 V CA 1.464 63.781 62.300 0.029 0.000 1.036 162 V CB -0.556 31.286 31.823 0.032 0.000 0.664 162 V HN 0.262 nan 8.190 nan 0.000 0.453 163 M N 0.453 120.074 119.600 0.036 0.000 2.080 163 M HA -0.198 4.282 4.480 0.000 0.000 0.260 163 M C 2.500 178.823 176.300 0.038 0.000 1.068 163 M CA 2.329 57.653 55.300 0.040 0.000 1.109 163 M CB -0.681 31.942 32.600 0.037 0.000 1.342 163 M HN 0.427 nan 8.290 nan 0.000 0.405 164 A N 0.595 123.433 122.820 0.031 0.000 1.873 164 A HA -0.216 4.104 4.320 0.000 0.000 0.218 164 A C 2.117 179.713 177.584 0.021 0.000 1.193 164 A CA 1.999 54.052 52.037 0.026 0.000 0.629 164 A CB -1.013 18.000 19.000 0.023 0.000 0.826 164 A HN 0.510 nan 8.150 nan 0.000 0.447 165 L N -0.379 120.855 121.223 0.018 0.000 2.056 165 L HA -0.105 4.235 4.340 0.000 0.000 0.207 165 L C 2.076 178.948 176.870 0.004 0.000 1.078 165 L CA 2.532 57.377 54.840 0.008 0.000 0.749 165 L CB -0.616 41.449 42.059 0.009 0.000 0.901 165 L HN 0.510 nan 8.230 nan 0.000 0.433 166 E N -0.308 119.904 120.200 0.021 0.000 2.046 166 E HA -0.113 4.237 4.350 0.000 0.000 0.190 166 E C 2.149 178.773 176.600 0.039 0.000 0.982 166 E CA 1.363 57.779 56.400 0.026 0.000 0.800 166 E CB -0.205 29.525 29.700 0.050 0.000 0.756 166 E HN 0.519 nan 8.360 nan 0.000 0.449 167 L N 0.534 121.803 121.223 0.077 0.000 2.552 167 L HA 0.038 4.378 4.340 0.000 0.000 0.227 167 L C 2.297 179.205 176.870 0.063 0.000 1.146 167 L CA 0.182 55.106 54.840 0.139 0.000 0.858 167 L CB -0.416 41.716 42.059 0.121 0.000 0.969 167 L HN 0.205 nan 8.230 nan 0.000 0.451 168 G N 2.026 110.830 108.800 0.006 0.000 2.553 168 G HA2 -0.243 3.718 3.960 0.000 0.000 0.218 168 G HA3 -0.243 3.718 3.960 0.000 0.000 0.218 168 G C -0.517 174.354 174.900 -0.048 0.000 1.195 168 G CA 0.871 45.962 45.100 -0.015 0.000 0.779 168 G HN 0.336 nan 8.290 nan 0.000 0.577 169 P HA 0.005 nan 4.420 nan 0.000 0.242 169 P C 0.447 177.637 177.300 -0.183 0.000 1.197 169 P CA 0.785 63.782 63.100 -0.172 0.000 0.765 169 P CB 0.017 31.570 31.700 -0.245 0.000 0.936 170 H N 0.578 119.651 119.070 0.004 0.000 2.519 170 H HA 0.189 4.746 4.556 0.000 0.000 0.289 170 H C 0.691 176.021 175.328 0.002 0.000 1.040 170 H CA -0.083 55.967 56.048 0.004 0.000 1.165 170 H CB 0.116 29.881 29.762 0.005 0.000 1.462 170 H HN 0.024 nan 8.280 nan 0.000 0.555 171 K N -0.014 120.434 120.400 0.080 0.000 3.069 171 K HA -0.190 4.130 4.320 0.000 0.000 0.267 171 K C -0.191 176.438 176.600 0.048 0.000 1.082 171 K CA 0.477 56.792 56.287 0.048 0.000 0.782 171 K CB -2.174 30.351 32.500 0.041 0.000 1.230 171 K HN 0.332 nan 8.250 nan 0.000 0.488 172 I N 0.724 121.331 120.570 0.062 0.000 2.460 172 I HA 0.290 4.461 4.170 0.000 0.000 0.298 172 I C 0.677 176.812 176.117 0.031 0.000 0.989 172 I CA -0.589 60.738 61.300 0.045 0.000 1.173 172 I CB 1.480 39.514 38.000 0.057 0.000 1.338 172 I HN -0.042 nan 8.210 nan 0.000 0.456 173 R N 4.058 124.568 120.500 0.017 0.000 2.664 173 R HA 0.838 5.179 4.340 0.000 0.000 0.286 173 R C -1.493 174.815 176.300 0.013 0.000 0.967 173 R CA -0.979 55.127 56.100 0.010 0.000 0.933 173 R CB 2.406 32.703 30.300 -0.005 0.000 1.146 173 R HN 0.312 nan 8.270 nan 0.000 0.468 174 V N 2.149 122.073 119.914 0.017 0.000 2.577 174 V HA 0.429 4.549 4.120 0.000 0.000 0.303 174 V C -0.827 175.282 176.094 0.024 0.000 1.042 174 V CA -0.901 61.411 62.300 0.021 0.000 0.872 174 V CB 1.890 33.729 31.823 0.026 0.000 0.998 174 V HN 0.849 nan 8.190 nan 0.000 0.423 175 N N 1.554 120.270 118.700 0.027 0.000 2.494 175 N HA 0.860 5.600 4.740 0.000 0.000 0.270 175 N C -0.868 174.667 175.510 0.041 0.000 1.285 175 N CA -0.470 52.603 53.050 0.038 0.000 0.812 175 N CB 2.262 40.773 38.487 0.041 0.000 1.557 175 N HN 0.924 nan 8.380 nan 0.000 0.487 176 A N 0.196 123.048 122.820 0.053 0.000 2.350 176 A HA 0.826 5.146 4.320 0.000 0.000 0.318 176 A C -1.227 176.392 177.584 0.058 0.000 1.132 176 A CA -0.720 51.347 52.037 0.051 0.000 0.811 176 A CB 1.381 20.414 19.000 0.054 0.000 1.313 176 A HN 0.467 nan 8.150 nan 0.000 0.454 177 V N 0.823 120.763 119.914 0.042 0.000 2.588 177 V HA 0.644 4.765 4.120 0.000 0.000 0.304 177 V C -1.585 174.512 176.094 0.005 0.000 1.042 177 V CA -0.754 61.560 62.300 0.022 0.000 0.877 177 V CB 1.798 33.632 31.823 0.019 0.000 0.996 177 V HN 0.864 nan 8.190 nan 0.000 0.425 178 N N 7.522 126.196 118.700 -0.043 0.000 2.904 178 N HA 0.463 5.203 4.740 0.000 0.000 0.257 178 N C -2.973 172.421 175.510 -0.193 0.000 1.363 178 N CA -1.159 51.855 53.050 -0.061 0.000 0.856 178 N CB 1.532 40.050 38.487 0.051 0.000 1.166 178 N HN 0.535 nan 8.380 nan 0.000 0.499 179 P HA 0.083 nan 4.420 nan 0.000 0.274 179 P C 0.425 177.607 177.300 -0.197 0.000 1.237 179 P CA -0.190 62.816 63.100 -0.156 0.000 0.793 179 P CB 1.055 32.706 31.700 -0.083 0.000 0.977 180 T N 0.025 114.439 114.554 -0.235 0.000 2.900 180 T HA 0.168 4.518 4.350 0.000 0.000 0.326 180 T C 0.086 174.585 174.700 -0.335 0.000 1.145 180 T CA -0.572 61.343 62.100 -0.308 0.000 0.963 180 T CB 0.057 68.765 68.868 -0.266 0.000 1.512 180 T HN 0.094 nan 8.240 nan 0.000 0.552 181 V N 1.998 121.563 119.914 -0.581 0.000 2.694 181 V HA 0.209 4.329 4.120 0.000 0.000 0.306 181 V C -0.018 175.812 176.094 -0.439 0.000 1.054 181 V CA 0.028 61.857 62.300 -0.784 0.000 1.161 181 V CB 0.668 31.410 31.823 -1.802 0.000 0.916 181 V HN 0.567 nan 8.190 nan 0.000 0.490 182 V N 6.366 126.126 119.914 -0.256 0.000 2.495 182 V HA 0.317 4.437 4.120 0.000 0.000 0.298 182 V C 0.329 176.383 176.094 -0.067 0.000 1.031 182 V CA -0.809 61.429 62.300 -0.102 0.000 0.871 182 V CB 1.648 33.447 31.823 -0.040 0.000 0.988 182 V HN 0.773 nan 8.190 nan 0.000 0.432 183 M N 4.831 124.425 119.600 -0.010 0.000 3.763 183 M HA 0.130 4.610 4.480 0.000 0.000 0.183 183 M C 0.804 177.118 176.300 0.024 0.000 1.544 183 M CA 0.111 55.426 55.300 0.024 0.000 1.722 183 M CB -1.297 31.346 32.600 0.070 0.000 1.155 183 M HN 0.986 nan 8.290 nan 0.000 0.528 184 T N -3.607 110.955 114.554 0.013 0.000 2.888 184 T HA 0.414 4.764 4.350 0.000 0.000 0.283 184 T C 1.478 176.188 174.700 0.016 0.000 1.013 184 T CA -0.169 61.939 62.100 0.013 0.000 0.938 184 T CB 0.464 69.337 68.868 0.009 0.000 1.298 184 T HN 0.418 nan 8.240 nan 0.000 0.580 185 S N 0.019 115.724 115.700 0.009 0.000 2.370 185 S HA -0.198 4.272 4.470 0.000 0.000 0.226 185 S C 2.174 176.774 174.600 -0.001 0.000 1.033 185 S CA 1.352 59.554 58.200 0.003 0.000 1.011 185 S CB -0.924 62.274 63.200 -0.003 0.000 0.852 185 S HN 0.623 nan 8.310 nan 0.000 0.457 186 M N 2.102 121.702 119.600 -0.001 0.000 2.067 186 M HA -0.006 4.475 4.480 0.000 0.000 0.260 186 M C 2.378 178.695 176.300 0.029 0.000 1.069 186 M CA 1.960 57.254 55.300 -0.009 0.000 1.117 186 M CB -0.939 31.657 32.600 -0.007 0.000 1.334 186 M HN 0.483 nan 8.290 nan 0.000 0.407 187 G N -0.903 107.931 108.800 0.057 0.000 2.442 187 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 187 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 187 G C 1.192 176.184 174.900 0.153 0.000 1.141 187 G CA 0.648 45.827 45.100 0.132 0.000 0.763 187 G HN 0.512 nan 8.290 nan 0.000 0.554 188 Q N 0.088 119.929 119.800 0.069 0.000 2.307 188 Q HA 0.521 4.861 4.340 0.000 0.000 0.216 188 Q C 1.767 177.774 176.000 0.012 0.000 0.931 188 Q CA 0.425 56.259 55.803 0.053 0.000 0.953 188 Q CB 0.128 28.888 28.738 0.036 0.000 1.006 188 Q HN 0.467 nan 8.270 nan 0.000 0.472 189 A N -1.825 120.983 122.820 -0.020 0.000 2.042 189 A HA 0.073 4.393 4.320 0.000 0.000 0.207 189 A C 1.896 179.375 177.584 -0.176 0.000 1.598 189 A CA 0.706 52.691 52.037 -0.087 0.000 0.818 189 A CB -0.169 18.769 19.000 -0.104 0.000 1.169 189 A HN 0.315 nan 8.150 nan 0.000 0.548 190 T N -0.609 113.745 114.554 -0.333 0.000 2.770 190 T HA -0.111 4.239 4.350 0.000 0.000 0.258 190 T C 1.030 175.318 174.700 -0.687 0.000 1.039 190 T CA 1.361 63.048 62.100 -0.689 0.000 1.143 190 T CB -0.361 67.767 68.868 -1.232 0.000 0.866 190 T HN 0.643 nan 8.240 nan 0.000 0.428 191 W N 2.566 123.833 121.300 -0.055 0.000 3.447 191 W HA 0.258 4.918 4.660 0.000 0.000 0.348 191 W C 2.118 178.650 176.519 0.021 0.000 1.220 191 W CA -0.346 56.977 57.345 -0.036 0.000 1.809 191 W CB -0.751 28.602 29.460 -0.178 0.000 1.040 191 W HN 0.273 nan 8.180 nan 0.000 0.735 192 S N -0.674 115.080 115.700 0.091 0.000 2.355 192 S HA -0.186 4.284 4.470 0.000 0.000 0.222 192 S C 0.780 175.437 174.600 0.095 0.000 1.031 192 S CA 0.847 59.097 58.200 0.084 0.000 0.993 192 S CB -0.585 62.630 63.200 0.025 0.000 0.859 192 S HN 0.289 nan 8.310 nan 0.000 0.453 193 D N 3.818 124.257 120.400 0.065 0.000 2.434 193 D HA 0.182 4.822 4.640 0.000 0.000 0.252 193 D C -1.624 174.764 176.300 0.147 0.000 1.185 193 D CA -1.652 52.399 54.000 0.085 0.000 0.886 193 D CB 0.892 41.723 40.800 0.053 0.000 1.148 193 D HN -0.010 nan 8.370 nan 0.000 0.483 194 P HA -0.205 nan 4.420 nan 0.000 0.212 194 P C 1.037 178.459 177.300 0.203 0.000 1.178 194 P CA 1.392 64.591 63.100 0.165 0.000 0.915 194 P CB -0.112 31.665 31.700 0.129 0.000 0.788 195 H N 0.167 119.294 119.070 0.095 0.000 2.394 195 H HA -0.180 4.376 4.556 0.000 0.000 0.297 195 H C 1.955 177.364 175.328 0.135 0.000 1.113 195 H CA 2.133 58.237 56.048 0.094 0.000 1.277 195 H CB -0.566 29.236 29.762 0.067 0.000 1.370 195 H HN -0.062 nan 8.280 nan 0.000 0.506 196 K N -0.526 119.903 120.400 0.048 0.000 2.009 196 K HA -0.075 4.246 4.320 0.000 0.000 0.210 196 K C 2.300 179.078 176.600 0.298 0.000 1.049 196 K CA 1.432 57.760 56.287 0.069 0.000 0.929 196 K CB -0.317 32.219 32.500 0.060 0.000 0.714 196 K HN 0.375 nan 8.250 nan 0.000 0.440 197 A N 0.266 123.315 122.820 0.382 0.000 2.067 197 A HA -0.089 4.231 4.320 0.000 0.000 0.217 197 A C 1.880 179.626 177.584 0.269 0.000 1.156 197 A CA 1.305 53.652 52.037 0.518 0.000 0.683 197 A CB -0.235 19.112 19.000 0.578 0.000 0.808 197 A HN 0.220 nan 8.150 nan 0.000 0.455 198 K N 0.171 120.670 120.400 0.165 0.000 2.001 198 K HA -0.114 4.206 4.320 0.000 0.000 0.208 198 K C 2.062 178.710 176.600 0.080 0.000 1.048 198 K CA 2.166 58.509 56.287 0.094 0.000 0.932 198 K CB -0.476 32.096 32.500 0.120 0.000 0.715 198 K HN 0.511 nan 8.250 nan 0.000 0.437 199 T N -0.335 114.258 114.554 0.066 0.000 2.833 199 T HA -0.198 4.152 4.350 0.000 0.000 0.269 199 T C 1.779 176.558 174.700 0.132 0.000 1.054 199 T CA 1.502 63.641 62.100 0.066 0.000 1.135 199 T CB -0.286 68.582 68.868 -0.000 0.000 0.869 199 T HN 0.270 nan 8.240 nan 0.000 0.466 200 M N 1.154 120.869 119.600 0.192 0.000 2.123 200 M HA 0.255 4.735 4.480 0.000 0.000 0.263 200 M C 2.049 178.464 176.300 0.191 0.000 1.069 200 M CA 1.428 56.862 55.300 0.224 0.000 1.133 200 M CB -0.731 31.956 32.600 0.145 0.000 1.356 200 M HN 0.148 nan 8.290 nan 0.000 0.415 201 L N 0.402 121.673 121.223 0.081 0.000 2.187 201 L HA -0.225 4.115 4.340 0.000 0.000 0.213 201 L C 1.808 178.663 176.870 -0.024 0.000 1.100 201 L CA 1.498 56.277 54.840 -0.101 0.000 0.765 201 L CB -0.837 41.052 42.059 -0.283 0.000 0.904 201 L HN 0.538 nan 8.230 nan 0.000 0.437 202 N N -0.595 118.121 118.700 0.026 0.000 2.364 202 N HA -0.151 4.589 4.740 0.000 0.000 0.183 202 N C 1.657 177.179 175.510 0.020 0.000 1.022 202 N CA 0.505 53.567 53.050 0.020 0.000 0.883 202 N CB 0.090 38.598 38.487 0.034 0.000 0.965 202 N HN 0.303 nan 8.380 nan 0.000 0.438 203 R N 0.180 120.718 120.500 0.063 0.000 2.246 203 R HA 0.188 4.528 4.340 0.000 0.000 0.199 203 R C 0.087 176.406 176.300 0.032 0.000 0.984 203 R CA 0.298 56.406 56.100 0.013 0.000 1.015 203 R CB 0.357 30.628 30.300 -0.049 0.000 0.930 203 R HN 0.141 nan 8.270 nan 0.000 0.475 204 I N 1.924 122.547 120.570 0.088 0.000 2.315 204 I HA 0.132 4.302 4.170 0.000 0.000 0.291 204 I C -1.646 174.471 176.117 -0.000 0.000 1.006 204 I CA -2.309 59.040 61.300 0.082 0.000 1.265 204 I CB 1.843 39.886 38.000 0.071 0.000 1.387 204 I HN -0.218 nan 8.210 nan 0.000 0.475 205 P HA -0.140 nan 4.420 nan 0.000 0.216 205 P C 1.419 178.695 177.300 -0.040 0.000 1.150 205 P CA 1.290 64.373 63.100 -0.028 0.000 0.837 205 P CB 0.202 31.886 31.700 -0.027 0.000 0.786 206 L N -2.305 118.889 121.223 -0.049 0.000 2.599 206 L HA 0.164 4.504 4.340 0.000 0.000 0.230 206 L C 1.264 178.087 176.870 -0.077 0.000 1.141 206 L CA 0.555 55.356 54.840 -0.065 0.000 0.877 206 L CB -1.194 40.814 42.059 -0.086 0.000 1.009 206 L HN 0.122 nan 8.230 nan 0.000 0.447 207 G N 2.005 110.756 108.800 -0.081 0.000 2.305 207 G HA2 -0.308 3.652 3.960 0.000 0.000 0.287 207 G HA3 -0.308 3.652 3.960 0.000 0.000 0.287 207 G C 0.083 174.883 174.900 -0.167 0.000 1.036 207 G CA 1.001 46.036 45.100 -0.110 0.000 0.887 207 G HN 0.599 nan 8.290 nan 0.000 0.505 208 K N -2.013 118.267 120.400 -0.201 0.000 2.625 208 K HA 0.677 4.997 4.320 0.000 0.000 0.284 208 K C -0.741 175.729 176.600 -0.217 0.000 0.984 208 K CA -1.441 54.688 56.287 -0.262 0.000 0.865 208 K CB 0.849 33.268 32.500 -0.135 0.000 1.468 208 K HN -0.055 nan 8.250 nan 0.000 0.407 209 F N 1.264 121.161 119.950 -0.088 0.000 2.375 209 F HA 0.528 5.055 4.527 0.000 0.000 0.313 209 F C 1.150 176.893 175.800 -0.094 0.000 1.176 209 F CA -0.333 57.591 58.000 -0.127 0.000 1.142 209 F CB 0.691 39.608 39.000 -0.138 0.000 1.275 209 F HN 0.796 nan 8.300 nan 0.000 0.544 210 A N 0.509 123.399 122.820 0.117 0.000 2.313 210 A HA 0.452 4.772 4.320 0.000 0.000 0.261 210 A C 0.003 177.702 177.584 0.191 0.000 1.090 210 A CA -0.413 51.673 52.037 0.082 0.000 0.807 210 A CB 0.257 19.259 19.000 0.003 0.000 1.055 210 A HN 0.628 nan 8.150 nan 0.000 0.492 211 E N -0.123 120.310 120.200 0.389 0.000 2.249 211 E HA 0.332 4.682 4.350 0.000 0.000 0.263 211 E C 1.113 177.753 176.600 0.067 0.000 0.950 211 E CA -0.711 55.788 56.400 0.166 0.000 0.827 211 E CB 1.733 31.455 29.700 0.036 0.000 1.220 211 E HN 0.251 nan 8.360 nan 0.000 0.411 212 V N 1.548 121.463 119.914 0.003 0.000 2.490 212 V HA -0.232 3.888 4.120 0.000 0.000 0.250 212 V C 2.261 178.335 176.094 -0.033 0.000 1.061 212 V CA 1.918 64.214 62.300 -0.006 0.000 1.064 212 V CB -0.255 31.562 31.823 -0.010 0.000 0.670 212 V HN 0.646 nan 8.190 nan 0.000 0.461 213 E N -0.662 119.472 120.200 -0.110 0.000 2.038 213 E HA -0.254 4.097 4.350 0.000 0.000 0.195 213 E C 2.222 178.749 176.600 -0.122 0.000 1.000 213 E CA 1.550 57.862 56.400 -0.148 0.000 0.803 213 E CB -0.146 29.410 29.700 -0.241 0.000 0.750 213 E HN 0.694 nan 8.360 nan 0.000 0.448 214 H N 0.027 119.087 119.070 -0.018 0.000 2.267 214 H HA -0.183 4.373 4.556 0.000 0.000 0.291 214 H C 2.473 177.783 175.328 -0.029 0.000 1.094 214 H CA 1.985 58.014 56.048 -0.031 0.000 1.227 214 H CB -1.049 28.689 29.762 -0.040 0.000 1.351 214 H HN 0.294 nan 8.280 nan 0.000 0.483 215 V N -0.012 119.967 119.914 0.108 0.000 2.427 215 V HA -0.145 3.975 4.120 0.000 0.000 0.248 215 V C 2.493 178.611 176.094 0.039 0.000 1.051 215 V CA 1.587 63.916 62.300 0.049 0.000 1.048 215 V CB -1.003 30.837 31.823 0.028 0.000 0.666 215 V HN 0.172 nan 8.190 nan 0.000 0.456 216 V N 1.711 121.642 119.914 0.028 0.000 2.343 216 V HA -0.255 3.866 4.120 0.000 0.000 0.247 216 V C 2.492 178.610 176.094 0.041 0.000 1.051 216 V CA 2.744 65.060 62.300 0.026 0.000 1.036 216 V CB -1.368 30.461 31.823 0.009 0.000 0.654 216 V HN 0.654 nan 8.190 nan 0.000 0.451 217 N N 0.272 118.993 118.700 0.035 0.000 2.166 217 N HA -0.130 4.610 4.740 0.000 0.000 0.186 217 N C 1.863 177.423 175.510 0.084 0.000 1.019 217 N CA 1.191 54.270 53.050 0.049 0.000 0.856 217 N CB -0.279 38.221 38.487 0.023 0.000 0.993 217 N HN 0.498 nan 8.380 nan 0.000 0.426 218 A N 0.894 123.757 122.820 0.072 0.000 1.968 218 A HA -0.028 4.292 4.320 0.000 0.000 0.217 218 A C 2.064 179.740 177.584 0.154 0.000 1.169 218 A CA 0.740 52.841 52.037 0.106 0.000 0.638 218 A CB -0.437 18.594 19.000 0.053 0.000 0.812 218 A HN 0.178 nan 8.150 nan 0.000 0.446 219 I N -0.086 120.544 120.570 0.099 0.000 2.179 219 I HA -0.255 3.915 4.170 0.000 0.000 0.242 219 I C 2.373 178.545 176.117 0.091 0.000 1.088 219 I CA 1.082 62.431 61.300 0.082 0.000 1.357 219 I CB -0.425 37.606 38.000 0.053 0.000 1.051 219 I HN 0.287 nan 8.210 nan 0.000 0.409 220 L N -0.055 121.229 121.223 0.101 0.000 1.994 220 L HA -0.252 4.088 4.340 0.000 0.000 0.208 220 L C 2.695 179.639 176.870 0.124 0.000 1.071 220 L CA 1.753 56.651 54.840 0.096 0.000 0.745 220 L CB -0.905 41.209 42.059 0.092 0.000 0.892 220 L HN 0.214 nan 8.230 nan 0.000 0.431 221 F N 0.961 120.922 119.950 0.018 0.000 2.063 221 F HA -0.326 4.201 4.527 0.000 0.000 0.298 221 F C 2.388 178.198 175.800 0.017 0.000 1.105 221 F CA 1.754 59.764 58.000 0.016 0.000 1.215 221 F CB -0.101 38.907 39.000 0.013 0.000 0.972 221 F HN -0.080 nan 8.300 nan 0.000 0.483 222 L N -0.446 120.811 121.223 0.057 0.000 2.217 222 L HA -0.187 4.154 4.340 0.000 0.000 0.211 222 L C 2.287 179.114 176.870 -0.072 0.000 1.107 222 L CA 0.677 55.490 54.840 -0.045 0.000 0.783 222 L CB -0.441 41.655 42.059 0.062 0.000 0.919 222 L HN 0.283 nan 8.230 nan 0.000 0.442 223 L N -1.007 120.199 121.223 -0.029 0.000 2.131 223 L HA -0.060 4.281 4.340 0.000 0.000 0.206 223 L C 1.762 178.605 176.870 -0.045 0.000 1.087 223 L CA 0.170 54.996 54.840 -0.022 0.000 0.767 223 L CB -0.135 41.929 42.059 0.007 0.000 0.917 223 L HN 0.220 nan 8.230 nan 0.000 0.441 224 S N -0.271 115.390 115.700 -0.065 0.000 2.580 224 S HA -0.081 4.389 4.470 0.000 0.000 0.266 224 S C 0.596 175.121 174.600 -0.125 0.000 1.354 224 S CA -0.288 57.872 58.200 -0.066 0.000 1.008 224 S CB 0.720 63.885 63.200 -0.057 0.000 0.898 224 S HN 0.213 nan 8.310 nan 0.000 0.555 225 D N 1.029 121.382 120.400 -0.078 0.000 2.349 225 D HA 0.136 4.776 4.640 0.000 0.000 0.224 225 D C 1.638 177.857 176.300 -0.134 0.000 1.029 225 D CA 0.095 54.043 54.000 -0.087 0.000 0.879 225 D CB 0.044 40.825 40.800 -0.032 0.000 0.906 225 D HN 0.308 nan 8.370 nan 0.000 0.528 226 R N 0.387 120.773 120.500 -0.189 0.000 2.189 226 R HA 0.008 4.348 4.340 0.000 0.000 0.223 226 R C 0.909 177.022 176.300 -0.311 0.000 1.092 226 R CA 0.612 56.592 56.100 -0.202 0.000 0.989 226 R CB -0.440 29.769 30.300 -0.152 0.000 0.876 226 R HN 0.212 nan 8.270 nan 0.000 0.457 227 S N -1.211 114.203 115.700 -0.477 0.000 2.383 227 S HA 0.264 4.734 4.470 0.000 0.000 0.227 227 S C 0.987 175.463 174.600 -0.207 0.000 1.261 227 S CA -0.343 57.603 58.200 -0.423 0.000 1.262 227 S CB 0.908 63.669 63.200 -0.732 0.000 0.992 227 S HN 0.201 nan 8.310 nan 0.000 0.491 228 G N 0.751 109.470 108.800 -0.135 0.000 2.848 228 G HA2 0.141 4.101 3.960 0.000 0.000 0.208 228 G HA3 0.141 4.101 3.960 0.000 0.000 0.208 228 G C 0.713 175.584 174.900 -0.047 0.000 1.152 228 G CA 0.083 45.136 45.100 -0.078 0.000 0.789 228 G HN 0.573 nan 8.290 nan 0.000 0.531 229 M N 0.291 119.865 119.600 -0.042 0.000 2.300 229 M HA 0.314 4.795 4.480 0.000 0.000 0.313 229 M C 0.260 176.557 176.300 -0.005 0.000 0.988 229 M CA 0.085 55.376 55.300 -0.016 0.000 1.012 229 M CB 0.756 33.352 32.600 -0.006 0.000 1.586 229 M HN -0.146 nan 8.290 nan 0.000 0.562 230 T N 0.335 114.882 114.554 -0.013 0.000 2.744 230 T HA 0.565 4.915 4.350 0.000 0.000 0.291 230 T C -0.431 174.272 174.700 0.004 0.000 0.957 230 T CA -0.170 61.936 62.100 0.009 0.000 1.002 230 T CB 0.933 69.817 68.868 0.027 0.000 0.919 230 T HN 0.205 nan 8.240 nan 0.000 0.468 231 T N 1.437 116.001 114.554 0.017 0.000 3.159 231 T HA 0.515 4.865 4.350 0.000 0.000 0.343 231 T C 0.508 175.223 174.700 0.025 0.000 1.364 231 T CA 0.497 62.607 62.100 0.017 0.000 1.102 231 T CB 0.632 69.506 68.868 0.009 0.000 1.263 231 T HN 1.021 nan 8.240 nan 0.000 0.477 232 G N 2.541 111.359 108.800 0.030 0.000 2.132 232 G HA2 -0.157 3.803 3.960 0.000 0.000 0.228 232 G HA3 -0.157 3.803 3.960 0.000 0.000 0.228 232 G C 0.229 175.155 174.900 0.043 0.000 1.000 232 G CA 0.749 45.869 45.100 0.033 0.000 0.693 232 G HN 1.606 nan 8.290 nan 0.000 0.515 233 S N -0.892 114.840 115.700 0.054 0.000 2.758 233 S HA 0.852 5.322 4.470 0.000 0.000 0.292 233 S C 0.196 174.852 174.600 0.093 0.000 1.131 233 S CA 0.513 58.757 58.200 0.073 0.000 0.997 233 S CB 2.105 65.353 63.200 0.079 0.000 1.111 233 S HN 1.578 nan 8.310 nan 0.000 0.552 234 T N -0.460 114.172 114.554 0.131 0.000 3.141 234 T HA 0.398 4.748 4.350 0.000 0.000 0.377 234 T C -0.499 174.303 174.700 0.169 0.000 1.258 234 T CA -0.507 61.701 62.100 0.180 0.000 1.263 234 T CB -0.207 68.833 68.868 0.286 0.000 1.066 234 T HN 0.631 nan 8.240 nan 0.000 0.546 235 L N 5.346 126.624 121.223 0.093 0.000 2.407 235 L HA 0.339 4.679 4.340 0.000 0.000 0.282 235 L C -2.019 174.808 176.870 -0.071 0.000 1.110 235 L CA -2.031 52.832 54.840 0.039 0.000 0.863 235 L CB 0.819 42.915 42.059 0.060 0.000 1.207 235 L HN 0.386 nan 8.230 nan 0.000 0.454 236 P HA 0.070 nan 4.420 nan 0.000 0.275 236 P C -0.621 176.487 177.300 -0.320 0.000 1.228 236 P CA -0.163 62.650 63.100 -0.479 0.000 0.786 236 P CB 1.603 32.837 31.700 -0.776 0.000 0.927 237 V N 2.131 121.845 119.914 -0.334 0.000 2.656 237 V HA 0.111 4.231 4.120 0.000 0.000 0.312 237 V C 0.341 176.278 176.094 -0.262 0.000 1.181 237 V CA -0.204 61.953 62.300 -0.238 0.000 1.250 237 V CB -0.075 31.664 31.823 -0.140 0.000 1.468 237 V HN 0.538 nan 8.190 nan 0.000 0.651 238 E N 0.138 120.144 120.200 -0.323 0.000 2.651 238 E HA 0.437 4.787 4.350 0.000 0.000 0.208 238 E C 1.375 177.887 176.600 -0.147 0.000 0.997 238 E CA 0.173 56.404 56.400 -0.281 0.000 1.020 238 E CB 0.659 30.093 29.700 -0.443 0.000 1.052 238 E HN 0.469 nan 8.360 nan 0.000 0.465 239 G N 0.600 109.307 108.800 -0.154 0.000 2.321 239 G HA2 -0.169 3.791 3.960 0.000 0.000 0.287 239 G HA3 -0.169 3.791 3.960 0.000 0.000 0.287 239 G C 1.079 175.949 174.900 -0.050 0.000 1.018 239 G CA 0.511 45.547 45.100 -0.107 0.000 0.855 239 G HN 1.317 nan 8.290 nan 0.000 0.507 240 G N -1.862 106.909 108.800 -0.048 0.000 2.194 240 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 240 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 240 G C 1.085 176.025 174.900 0.067 0.000 0.987 240 G CA 0.889 45.987 45.100 -0.002 0.000 0.635 240 G HN 1.352 nan 8.290 nan 0.000 0.520 241 F N 0.759 120.674 119.950 -0.058 0.000 2.085 241 F HA -0.099 4.428 4.527 0.000 0.000 0.299 241 F C 2.253 178.167 175.800 0.191 0.000 1.096 241 F CA 2.895 60.912 58.000 0.028 0.000 1.227 241 F CB -0.110 38.885 39.000 -0.009 0.000 0.983 241 F HN 0.298 nan 8.300 nan 0.000 0.482 242 W N 0.049 121.451 121.300 0.169 0.000 2.525 242 W HA 0.088 4.748 4.660 0.000 0.000 0.259 242 W C 2.390 178.896 176.519 -0.021 0.000 1.253 242 W CA 0.810 58.199 57.345 0.073 0.000 1.262 242 W CB -1.692 27.823 29.460 0.091 0.000 1.122 242 W HN 0.136 nan 8.180 nan 0.000 0.607 243 A N -0.513 122.411 122.820 0.173 0.000 2.016 243 A HA 0.044 4.365 4.320 0.000 0.000 0.217 243 A C 1.145 178.737 177.584 0.015 0.000 1.162 243 A CA 1.411 53.498 52.037 0.083 0.000 0.662 243 A CB -0.685 18.345 19.000 0.051 0.000 0.812 243 A HN 0.193 nan 8.150 nan 0.000 0.450 244 C N 0.000 119.277 119.300 -0.039 0.000 2.653 244 C HA 0.000 4.460 4.460 0.000 0.000 0.325 244 C CA 0.000 58.973 59.018 -0.075 0.000 1.963 244 C CB 0.000 27.698 27.740 -0.071 0.000 2.134 244 C HN 0.000 nan 8.230 nan 0.000 0.568