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 2jk0_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 0.661 121.879 121.223 -0.010 0.000 2.271 4 L HA 0.860 5.200 4.340 -0.000 0.000 0.265 4 L C -2.474 174.386 176.870 -0.016 0.000 1.013 4 L CA -1.869 52.963 54.840 -0.013 0.000 0.820 4 L CB -0.495 41.556 42.059 -0.014 0.000 1.352 4 L HN -0.143 nan 8.230 nan 0.000 0.443 5 P HA 0.076 nan 4.420 nan 0.000 0.266 5 P C -1.249 176.036 177.300 -0.025 0.000 1.195 5 P CA 0.123 63.209 63.100 -0.022 0.000 0.768 5 P CB 0.207 31.890 31.700 -0.027 0.000 0.838 6 N N 3.654 122.341 118.700 -0.023 0.000 2.500 6 N HA 0.242 4.982 4.740 -0.000 0.000 0.236 6 N C -0.113 175.380 175.510 -0.028 0.000 1.022 6 N CA -0.277 52.759 53.050 -0.023 0.000 0.935 6 N CB 0.568 39.043 38.487 -0.019 0.000 1.147 6 N HN 0.300 nan 8.380 nan 0.000 0.512 7 I N 1.987 122.536 120.570 -0.034 0.000 2.392 7 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 7 I C 0.343 176.436 176.117 -0.040 0.000 0.985 7 I CA -0.826 60.449 61.300 -0.041 0.000 1.221 7 I CB 1.651 39.620 38.000 -0.051 0.000 1.366 7 I HN 0.007 nan 8.210 nan 0.000 0.467 8 V N 6.929 126.816 119.914 -0.045 0.000 2.459 8 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 8 V C 0.197 176.255 176.094 -0.060 0.000 1.029 8 V CA -0.620 61.652 62.300 -0.046 0.000 0.874 8 V CB 2.195 33.992 31.823 -0.043 0.000 0.985 8 V HN 0.407 nan 8.190 nan 0.000 0.438 9 I N 5.620 126.157 120.570 -0.056 0.000 2.321 9 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 9 I C -0.972 175.106 176.117 -0.065 0.000 0.998 9 I CA -0.580 60.681 61.300 -0.065 0.000 1.227 9 I CB 1.533 39.503 38.000 -0.050 0.000 1.368 9 I HN 0.326 nan 8.210 nan 0.000 0.466 10 L N 6.517 127.687 121.223 -0.089 0.000 2.276 10 L HA 0.549 4.889 4.340 -0.000 0.000 0.286 10 L C 0.341 177.165 176.870 -0.076 0.000 1.024 10 L CA -0.034 54.756 54.840 -0.082 0.000 0.826 10 L CB 1.392 43.391 42.059 -0.101 0.000 1.211 10 L HN 0.656 nan 8.230 nan 0.000 0.422 11 A N 1.793 124.583 122.820 -0.051 0.000 2.303 11 A HA 0.664 4.984 4.320 -0.000 0.000 0.317 11 A C 0.752 178.314 177.584 -0.037 0.000 1.149 11 A CA 0.294 52.309 52.037 -0.037 0.000 0.822 11 A CB 0.630 19.613 19.000 -0.029 0.000 1.131 11 A HN 0.818 nan 8.150 nan 0.000 0.493 12 T N -1.808 112.724 114.554 -0.037 0.000 3.041 12 T HA 0.538 4.888 4.350 -0.000 0.000 0.276 12 T C 0.966 175.609 174.700 -0.095 0.000 0.948 12 T CA 1.129 63.189 62.100 -0.068 0.000 0.885 12 T CB -0.108 68.713 68.868 -0.078 0.000 1.175 12 T HN 2.490 nan 8.240 nan 0.000 0.529 13 G N 0.708 109.469 108.800 -0.065 0.000 2.390 13 G HA2 0.418 4.378 3.960 -0.000 0.000 0.202 13 G HA3 0.418 4.378 3.960 -0.000 0.000 0.202 13 G C 0.347 175.225 174.900 -0.038 0.000 1.210 13 G CA 0.182 45.250 45.100 -0.054 0.000 1.271 13 G HN 1.934 nan 8.290 nan 0.000 0.543 14 G N -2.517 106.258 108.800 -0.041 0.000 2.795 14 G HA2 0.232 4.192 3.960 -0.000 0.000 0.664 14 G HA3 0.232 4.192 3.960 -0.000 0.000 0.664 14 G C 0.834 175.744 174.900 0.018 0.000 1.381 14 G CA 0.722 45.819 45.100 -0.005 0.000 0.853 14 G HN 1.851 nan 8.290 nan 0.000 0.545 15 T N 0.440 115.017 114.554 0.038 0.000 2.833 15 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 15 T C 2.494 177.217 174.700 0.038 0.000 1.054 15 T CA 1.549 63.672 62.100 0.038 0.000 1.135 15 T CB -0.209 68.689 68.868 0.050 0.000 0.869 15 T HN 0.642 nan 8.240 nan 0.000 0.466 16 I N 0.721 121.320 120.570 0.048 0.000 2.367 16 I HA -0.240 3.930 4.170 -0.000 0.000 0.256 16 I C 1.505 177.638 176.117 0.027 0.000 1.132 16 I CA 1.204 62.529 61.300 0.042 0.000 1.397 16 I CB -0.106 37.923 38.000 0.048 0.000 1.074 16 I HN 0.207 nan 8.210 nan 0.000 0.435 17 A N 0.051 122.883 122.820 0.019 0.000 2.643 17 A HA 0.547 4.867 4.320 -0.000 0.000 0.295 17 A C 0.479 178.067 177.584 0.007 0.000 1.065 17 A CA 0.072 52.115 52.037 0.010 0.000 0.986 17 A CB -0.363 18.639 19.000 0.003 0.000 1.212 17 A HN 0.341 nan 8.150 nan 0.000 0.516 18 G N -0.316 108.491 108.800 0.011 0.000 2.348 18 G HA2 0.582 4.542 3.960 -0.000 0.000 0.312 18 G HA3 0.582 4.542 3.960 -0.000 0.000 0.312 18 G C 0.065 174.969 174.900 0.008 0.000 1.126 18 G CA 0.544 45.649 45.100 0.008 0.000 0.865 18 G HN 0.689 nan 8.290 nan 0.000 0.474 19 S N -0.592 115.111 115.700 0.004 0.000 2.690 19 S HA 0.945 5.415 4.470 -0.000 0.000 0.291 19 S C 0.064 174.666 174.600 0.004 0.000 1.138 19 S CA -0.232 57.971 58.200 0.004 0.000 1.013 19 S CB 1.537 64.738 63.200 0.002 0.000 1.053 19 S HN 1.921 nan 8.310 nan 0.000 0.539 20 A N -0.365 122.457 122.820 0.003 0.000 2.594 20 A HA 0.791 5.110 4.320 -0.000 0.000 0.295 20 A C 0.734 178.319 177.584 0.002 0.000 1.071 20 A CA 0.169 52.208 52.037 0.003 0.000 0.685 20 A CB 0.408 19.410 19.000 0.004 0.000 1.285 20 A HN 1.896 nan 8.150 nan 0.000 0.405 21 A N 0.490 123.311 122.820 0.001 0.000 1.940 21 A HA 0.417 4.737 4.320 -0.000 0.000 0.219 21 A C 1.243 178.828 177.584 0.001 0.000 1.176 21 A CA 2.276 54.314 52.037 0.001 0.000 0.631 21 A CB -0.349 18.651 19.000 0.000 0.000 0.814 21 A HN 2.433 nan 8.150 nan 0.000 0.446 22 A N -1.309 121.511 122.820 0.001 0.000 2.515 22 A HA 0.535 4.854 4.320 -0.000 0.000 0.296 22 A C 0.446 178.031 177.584 0.002 0.000 1.094 22 A CA -0.070 51.968 52.037 0.001 0.000 0.718 22 A CB 0.691 19.691 19.000 0.001 0.000 1.307 22 A HN 0.302 nan 8.150 nan 0.000 0.408 23 N N 0.126 118.827 118.700 0.002 0.000 2.376 23 N HA 0.017 4.757 4.740 -0.000 0.000 0.177 23 N C 1.216 176.727 175.510 0.003 0.000 1.024 23 N CA 1.972 55.024 53.050 0.003 0.000 0.893 23 N CB -0.967 37.521 38.487 0.002 0.000 0.980 23 N HN 0.775 nan 8.380 nan 0.000 0.439 24 T N -1.899 112.657 114.554 0.002 0.000 3.007 24 T HA 0.067 4.417 4.350 -0.000 0.000 0.270 24 T C 1.165 175.867 174.700 0.003 0.000 1.107 24 T CA 1.513 63.615 62.100 0.002 0.000 1.118 24 T CB -0.704 68.164 68.868 0.001 0.000 0.889 24 T HN 0.616 nan 8.240 nan 0.000 0.506 25 Q N 0.522 120.324 119.800 0.003 0.000 2.296 25 Q HA 0.655 4.995 4.340 -0.000 0.000 0.257 25 Q C 1.035 177.038 176.000 0.006 0.000 0.942 25 Q CA 0.090 55.895 55.803 0.004 0.000 0.939 25 Q CB 0.095 nan 28.738 nan 0.000 1.198 25 Q HN 0.633 nan 8.270 nan 0.000 0.429 26 T N -0.098 114.459 114.554 0.006 0.000 2.990 26 T HA 0.513 4.863 4.350 -0.000 0.000 0.249 26 T C 1.158 175.863 174.700 0.009 0.000 1.039 26 T CA 1.572 63.678 62.100 0.009 0.000 1.036 26 T CB 0.365 69.238 68.868 0.009 0.000 0.994 26 T HN 1.171 nan 8.240 nan 0.000 0.489 27 T N 0.493 115.050 114.554 0.006 0.000 2.864 27 T HA 0.591 4.941 4.350 -0.000 0.000 0.310 27 T C 0.538 175.239 174.700 0.002 0.000 1.040 27 T CA -0.377 61.725 62.100 0.004 0.000 0.977 27 T CB -0.078 68.791 68.868 0.001 0.000 0.976 27 T HN 1.271 nan 8.240 nan 0.000 0.459 28 G N 0.202 109.004 108.800 0.003 0.000 2.857 28 G HA2 0.567 4.527 3.960 -0.000 0.000 0.166 28 G HA3 0.567 4.527 3.960 -0.000 0.000 0.166 28 G C -0.306 174.595 174.900 0.002 0.000 1.060 28 G CA 0.015 45.116 45.100 0.001 0.000 0.976 28 G HN 1.884 nan 8.290 nan 0.000 0.549 29 Y N -1.711 118.591 120.300 0.003 0.000 3.013 29 Y HA 0.957 5.507 4.550 -0.000 0.000 0.310 29 Y C 0.370 176.272 175.900 0.002 0.000 1.450 29 Y CA -0.295 57.807 58.100 0.003 0.000 1.091 29 Y CB 0.227 38.690 38.460 0.005 0.000 1.373 29 Y HN 1.317 nan 8.280 nan 0.000 0.590 30 K N 1.017 121.418 120.400 0.002 0.000 2.299 30 K HA 0.758 5.077 4.320 -0.000 0.000 0.268 30 K C -0.267 176.333 176.600 0.000 0.000 1.075 30 K CA -0.215 56.072 56.287 -0.001 0.000 0.936 30 K CB 0.205 nan 32.500 nan 0.000 1.228 30 K HN 2.251 nan 8.250 nan 0.000 0.454 31 A N 0.735 123.554 122.820 -0.001 0.000 2.401 31 A HA 0.643 4.963 4.320 -0.000 0.000 0.259 31 A C 1.488 179.066 177.584 -0.010 0.000 1.103 31 A CA 0.485 52.521 52.037 -0.002 0.000 0.789 31 A CB -0.226 nan 19.000 nan 0.000 1.035 31 A HN 2.357 nan 8.150 nan 0.000 0.491 32 G N 0.529 109.323 108.800 -0.010 0.000 2.176 32 G HA2 0.021 3.980 3.960 -0.000 0.000 0.252 32 G HA3 0.021 3.980 3.960 -0.000 0.000 0.252 32 G C 0.884 175.776 174.900 -0.012 0.000 1.024 32 G CA 0.800 45.890 45.100 -0.016 0.000 0.755 32 G HN 1.917 nan 8.290 nan 0.000 0.507 33 A N -1.160 121.656 122.820 -0.007 0.000 2.016 33 A HA 0.600 4.919 4.320 -0.000 0.000 0.217 33 A C 1.305 178.885 177.584 -0.006 0.000 1.162 33 A CA 1.242 53.276 52.037 -0.006 0.000 0.662 33 A CB 0.077 19.075 19.000 -0.003 0.000 0.812 33 A HN 0.795 nan 8.150 nan 0.000 0.450 34 L N -1.657 119.563 121.223 -0.005 0.000 2.313 34 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 34 L C 0.624 177.490 176.870 -0.006 0.000 1.010 34 L CA -0.874 53.964 54.840 -0.004 0.000 0.814 34 L CB 1.539 43.598 42.059 -0.001 0.000 1.304 34 L HN 0.162 nan 8.230 nan 0.000 0.441 35 G N -0.512 108.284 108.800 -0.006 0.000 2.437 35 G HA2 0.380 4.340 3.960 -0.000 0.000 0.319 35 G HA3 0.380 4.340 3.960 -0.000 0.000 0.319 35 G C 0.668 175.563 174.900 -0.008 0.000 1.158 35 G CA -0.478 44.616 45.100 -0.009 0.000 0.899 35 G HN 0.451 nan 8.290 nan 0.000 0.502 36 V N 0.338 120.245 119.914 -0.012 0.000 2.453 36 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 36 V C 2.617 178.705 176.094 -0.009 0.000 1.068 36 V CA 2.845 65.138 62.300 -0.012 0.000 1.070 36 V CB -0.234 31.577 31.823 -0.019 0.000 0.664 36 V HN 0.817 nan 8.190 nan 0.000 0.461 37 E N -0.291 119.904 120.200 -0.008 0.000 2.107 37 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 37 E C 2.246 178.845 176.600 -0.002 0.000 0.982 37 E CA 1.790 58.187 56.400 -0.006 0.000 0.809 37 E CB -0.447 29.250 29.700 -0.006 0.000 0.756 37 E HN 0.688 nan 8.360 nan 0.000 0.459 38 T N 0.711 115.264 114.554 -0.002 0.000 2.788 38 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 38 T C 1.552 176.254 174.700 0.003 0.000 1.044 38 T CA 0.774 62.874 62.100 0.000 0.000 1.139 38 T CB -0.172 68.696 68.868 -0.000 0.000 0.867 38 T HN 0.026 nan 8.240 nan 0.000 0.454 39 L N 0.747 121.971 121.223 0.003 0.000 1.994 39 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 39 L C 2.311 179.188 176.870 0.010 0.000 1.071 39 L CA 1.472 56.316 54.840 0.007 0.000 0.745 39 L CB -0.846 41.215 42.059 0.004 0.000 0.892 39 L HN 0.286 nan 8.230 nan 0.000 0.431 40 I N -1.259 119.315 120.570 0.006 0.000 2.226 40 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 40 I C 2.442 178.567 176.117 0.013 0.000 1.100 40 I CA 1.072 62.377 61.300 0.009 0.000 1.374 40 I CB -0.311 37.690 38.000 0.001 0.000 1.057 40 I HN 0.375 nan 8.210 nan 0.000 0.413 41 Q N 0.379 120.184 119.800 0.009 0.000 2.226 41 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 41 Q C 2.255 178.261 176.000 0.011 0.000 0.975 41 Q CA 1.504 57.312 55.803 0.009 0.000 0.866 41 Q CB -0.188 28.552 28.738 0.005 0.000 0.915 41 Q HN 0.595 nan 8.270 nan 0.000 0.440 42 A N 0.123 122.951 122.820 0.013 0.000 2.123 42 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 42 A C 0.837 178.431 177.584 0.018 0.000 1.152 42 A CA 0.312 52.356 52.037 0.012 0.000 0.728 42 A CB 0.576 19.582 19.000 0.011 0.000 0.814 42 A HN 0.123 nan 8.150 nan 0.000 0.464 43 V N 0.973 120.905 119.914 0.030 0.000 2.235 43 V HA 0.218 4.338 4.120 -0.000 0.000 0.266 43 V C -2.055 174.071 176.094 0.054 0.000 1.055 43 V CA -1.033 61.296 62.300 0.048 0.000 0.844 43 V CB 0.862 32.737 31.823 0.088 0.000 1.097 43 V HN 0.256 nan 8.190 nan 0.000 0.453 44 P HA 0.018 nan 4.420 nan 0.000 0.242 44 P C 0.921 178.254 177.300 0.055 0.000 1.197 44 P CA 0.554 63.675 63.100 0.035 0.000 0.765 44 P CB 0.649 32.360 31.700 0.019 0.000 0.936 45 E N -0.029 120.221 120.200 0.083 0.000 2.274 45 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 45 E C 1.922 178.657 176.600 0.225 0.000 0.996 45 E CA 0.589 57.073 56.400 0.140 0.000 0.840 45 E CB -0.929 28.824 29.700 0.089 0.000 0.772 45 E HN 0.252 nan 8.360 nan 0.000 0.491 46 L N 0.622 121.949 121.223 0.174 0.000 2.127 46 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 46 L C 1.852 178.740 176.870 0.030 0.000 1.089 46 L CA 1.232 56.117 54.840 0.074 0.000 0.757 46 L CB -0.402 41.679 42.059 0.037 0.000 0.899 46 L HN 0.029 nan 8.230 nan 0.000 0.434 47 K N -0.601 119.823 120.400 0.039 0.000 2.519 47 K HA -0.090 4.230 4.320 -0.000 0.000 0.196 47 K C 1.744 178.358 176.600 0.023 0.000 1.041 47 K CA 1.115 57.415 56.287 0.022 0.000 0.954 47 K CB -0.216 32.296 32.500 0.020 0.000 0.774 47 K HN 0.326 nan 8.250 nan 0.000 0.480 48 T N 0.695 115.275 114.554 0.044 0.000 3.035 48 T HA 0.091 4.441 4.350 -0.000 0.000 0.259 48 T C 1.619 176.326 174.700 0.012 0.000 1.078 48 T CA 0.573 62.699 62.100 0.044 0.000 1.132 48 T CB 0.163 69.087 68.868 0.094 0.000 0.900 48 T HN 0.110 nan 8.240 nan 0.000 0.480 49 L N -0.197 121.012 121.223 -0.023 0.000 2.286 49 L HA 0.546 4.886 4.340 -0.000 0.000 0.203 49 L C 0.933 177.767 176.870 -0.061 0.000 1.068 49 L CA -0.049 54.746 54.840 -0.075 0.000 0.811 49 L CB 0.004 41.952 42.059 -0.185 0.000 0.989 49 L HN 0.103 nan 8.230 nan 0.000 0.467 50 A N -0.561 122.229 122.820 -0.050 0.000 2.572 50 A HA 0.529 4.848 4.320 -0.000 0.000 0.295 50 A C -1.236 176.332 177.584 -0.027 0.000 1.072 50 A CA -0.692 51.320 52.037 -0.042 0.000 0.691 50 A CB 0.953 19.920 19.000 -0.056 0.000 1.291 50 A HN 0.046 nan 8.150 nan 0.000 0.404 51 N N 1.545 120.231 118.700 -0.023 0.000 2.405 51 N HA 0.297 5.037 4.740 -0.000 0.000 0.260 51 N C -0.817 174.680 175.510 -0.022 0.000 1.152 51 N CA 0.472 53.511 53.050 -0.018 0.000 0.948 51 N CB 0.581 39.059 38.487 -0.016 0.000 1.111 51 N HN 0.526 nan 8.380 nan 0.000 0.485 52 I N 2.152 122.710 120.570 -0.020 0.000 2.378 52 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 52 I C 0.236 176.341 176.117 -0.020 0.000 0.992 52 I CA -0.610 60.676 61.300 -0.023 0.000 1.154 52 I CB 1.384 39.370 38.000 -0.023 0.000 1.315 52 I HN 0.093 nan 8.210 nan 0.000 0.448 53 K N 4.497 124.883 120.400 -0.024 0.000 2.358 53 K HA 0.513 4.833 4.320 -0.000 0.000 0.260 53 K C 0.008 176.593 176.600 -0.026 0.000 0.956 53 K CA -0.467 55.807 56.287 -0.022 0.000 0.834 53 K CB 2.300 34.787 32.500 -0.021 0.000 1.102 53 K HN 0.783 nan 8.250 nan 0.000 0.431 54 G N 1.809 110.595 108.800 -0.023 0.000 2.448 54 G HA2 0.322 4.282 3.960 -0.000 0.000 0.285 54 G HA3 0.322 4.282 3.960 -0.000 0.000 0.285 54 G C -0.986 173.899 174.900 -0.026 0.000 1.176 54 G CA -0.135 44.950 45.100 -0.025 0.000 0.852 54 G HN 0.612 nan 8.290 nan 0.000 0.530 55 E N -0.162 120.020 120.200 -0.030 0.000 2.311 55 E HA 0.207 4.557 4.350 -0.000 0.000 0.281 55 E C -1.301 175.280 176.600 -0.031 0.000 0.905 55 E CA -0.594 55.789 56.400 -0.029 0.000 0.778 55 E CB 1.852 31.532 29.700 -0.033 0.000 1.240 55 E HN 0.316 nan 8.360 nan 0.000 0.410 56 Q N 3.431 123.215 119.800 -0.026 0.000 2.441 56 Q HA 0.226 4.566 4.340 -0.000 0.000 0.234 56 Q C 0.043 176.026 176.000 -0.028 0.000 1.078 56 Q CA 0.018 55.805 55.803 -0.027 0.000 0.907 56 Q CB 1.235 29.960 28.738 -0.022 0.000 1.269 56 Q HN 0.518 nan 8.270 nan 0.000 0.502 57 V N 1.769 121.664 119.914 -0.033 0.000 2.407 57 V HA 0.192 4.312 4.120 -0.000 0.000 0.245 57 V C 0.563 176.637 176.094 -0.032 0.000 1.041 57 V CA 1.474 63.755 62.300 -0.033 0.000 1.040 57 V CB -0.268 31.533 31.823 -0.037 0.000 0.671 57 V HN 0.759 nan 8.190 nan 0.000 0.455 58 A N -1.685 121.113 122.820 -0.036 0.000 2.599 58 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 58 A C -0.377 177.181 177.584 -0.042 0.000 1.101 58 A CA 0.085 52.098 52.037 -0.040 0.000 0.674 58 A CB 1.586 20.556 19.000 -0.049 0.000 1.277 58 A HN -0.098 nan 8.150 nan 0.000 0.419 59 S N 0.506 116.182 115.700 -0.041 0.000 2.472 59 S HA 0.475 4.945 4.470 -0.000 0.000 0.191 59 S C -0.521 174.055 174.600 -0.040 0.000 1.244 59 S CA -0.206 57.972 58.200 -0.037 0.000 1.227 59 S CB -0.969 62.215 63.200 -0.027 0.000 1.381 59 S HN 0.912 nan 8.310 nan 0.000 0.394 60 I N -1.148 119.388 120.570 -0.056 0.000 2.910 60 I HA 0.926 5.096 4.170 -0.000 0.000 0.310 60 I C 0.527 176.604 176.117 -0.066 0.000 1.043 60 I CA -1.378 59.889 61.300 -0.055 0.000 1.053 60 I CB 1.227 39.193 38.000 -0.057 0.000 1.242 60 I HN 0.241 nan 8.210 nan 0.000 0.452 61 G N 1.083 109.855 108.800 -0.047 0.000 2.432 61 G HA2 0.280 4.240 3.960 -0.000 0.000 0.257 61 G HA3 0.280 4.240 3.960 -0.000 0.000 0.257 61 G C 0.854 175.720 174.900 -0.057 0.000 1.238 61 G CA 0.031 45.107 45.100 -0.041 0.000 0.838 61 G HN 0.931 nan 8.290 nan 0.000 0.547 62 S N 0.939 116.602 115.700 -0.062 0.000 2.507 62 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 62 S C 1.687 176.293 174.600 0.010 0.000 0.988 62 S CA 1.447 59.609 58.200 -0.063 0.000 0.944 62 S CB -0.174 63.014 63.200 -0.019 0.000 0.762 62 S HN 0.647 nan 8.310 nan 0.000 0.526 63 E N 2.626 122.832 120.200 0.011 0.000 2.097 63 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 63 E C 1.290 177.891 176.600 0.002 0.000 1.000 63 E CA 1.418 57.824 56.400 0.011 0.000 0.804 63 E CB -0.380 29.321 29.700 0.002 0.000 0.740 63 E HN 0.605 nan 8.360 nan 0.000 0.454 64 N N 0.251 118.944 118.700 -0.012 0.000 2.276 64 N HA 0.065 4.805 4.740 -0.000 0.000 0.212 64 N C -0.179 175.319 175.510 -0.021 0.000 1.127 64 N CA -0.109 52.932 53.050 -0.015 0.000 0.834 64 N CB 0.183 38.658 38.487 -0.020 0.000 1.014 64 N HN 0.172 nan 8.380 nan 0.000 0.491 65 M N 2.058 121.648 119.600 -0.017 0.000 2.246 65 M HA 0.022 4.501 4.480 -0.000 0.000 0.350 65 M C 0.250 176.548 176.300 -0.002 0.000 1.406 65 M CA -0.135 55.155 55.300 -0.016 0.000 1.089 65 M CB 0.173 32.781 32.600 0.012 0.000 1.782 65 M HN 0.104 nan 8.290 nan 0.000 0.457 66 T N 1.133 115.678 114.554 -0.016 0.000 2.912 66 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 66 T C 1.014 175.695 174.700 -0.032 0.000 1.030 66 T CA -0.302 61.791 62.100 -0.011 0.000 1.020 66 T CB 1.167 70.029 68.868 -0.010 0.000 1.056 66 T HN 0.751 nan 8.240 nan 0.000 0.480 67 S N 1.175 116.870 115.700 -0.010 0.000 2.383 67 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 67 S C 1.284 175.851 174.600 -0.054 0.000 1.030 67 S CA 1.411 59.598 58.200 -0.022 0.000 1.002 67 S CB -0.826 62.426 63.200 0.086 0.000 0.829 67 S HN 0.760 nan 8.310 nan 0.000 0.467 68 D N 1.550 121.937 120.400 -0.021 0.000 2.133 68 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 68 D C 2.001 178.272 176.300 -0.049 0.000 0.997 68 D CA 1.300 55.288 54.000 -0.021 0.000 0.840 68 D CB -0.491 40.304 40.800 -0.007 0.000 0.947 68 D HN 0.422 nan 8.370 nan 0.000 0.452 69 V N 0.606 120.482 119.914 -0.063 0.000 2.719 69 V HA -0.096 4.024 4.120 -0.000 0.000 0.252 69 V C 2.536 178.555 176.094 -0.124 0.000 1.065 69 V CA 0.598 62.855 62.300 -0.072 0.000 1.086 69 V CB -0.233 31.556 31.823 -0.055 0.000 0.700 69 V HN 0.188 nan 8.190 nan 0.000 0.467 70 L N -0.600 120.490 121.223 -0.221 0.000 1.994 70 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 70 L C 2.456 179.049 176.870 -0.461 0.000 1.071 70 L CA 1.623 56.182 54.840 -0.469 0.000 0.745 70 L CB -0.458 41.070 42.059 -0.885 0.000 0.892 70 L HN 0.287 nan 8.230 nan 0.000 0.431 71 L N -0.743 120.310 121.223 -0.284 0.000 1.978 71 L HA -0.306 4.034 4.340 -0.000 0.000 0.218 71 L C 2.617 179.463 176.870 -0.039 0.000 1.075 71 L CA 2.089 56.898 54.840 -0.053 0.000 0.767 71 L CB -1.209 40.868 42.059 0.029 0.000 0.890 71 L HN 0.303 nan 8.230 nan 0.000 0.434 72 T N 0.248 114.773 114.554 -0.048 0.000 2.665 72 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 72 T C 1.781 176.461 174.700 -0.033 0.000 1.035 72 T CA 1.836 63.918 62.100 -0.030 0.000 1.151 72 T CB -0.410 68.439 68.868 -0.032 0.000 0.862 72 T HN 0.171 nan 8.240 nan 0.000 0.438 73 L N 1.205 122.395 121.223 -0.056 0.000 2.017 73 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 73 L C 2.599 179.456 176.870 -0.020 0.000 1.073 73 L CA 2.141 56.956 54.840 -0.042 0.000 0.745 73 L CB -1.183 40.854 42.059 -0.038 0.000 0.894 73 L HN 0.237 nan 8.230 nan 0.000 0.432 74 S N -0.930 114.759 115.700 -0.018 0.000 2.382 74 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 74 S C 2.015 176.648 174.600 0.055 0.000 1.027 74 S CA 1.361 59.597 58.200 0.061 0.000 0.991 74 S CB -0.273 63.029 63.200 0.169 0.000 0.823 74 S HN 0.588 nan 8.310 nan 0.000 0.469 75 K N 0.148 120.569 120.400 0.036 0.000 2.148 75 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 75 K C 2.402 179.011 176.600 0.014 0.000 1.050 75 K CA 0.991 57.296 56.287 0.030 0.000 0.942 75 K CB -0.128 32.386 32.500 0.024 0.000 0.724 75 K HN 0.141 nan 8.250 nan 0.000 0.446 76 R N 1.307 121.808 120.500 0.002 0.000 2.075 76 R HA -0.028 4.312 4.340 -0.000 0.000 0.226 76 R C 1.941 178.234 176.300 -0.012 0.000 1.114 76 R CA 1.026 57.120 56.100 -0.009 0.000 0.972 76 R CB -0.699 29.590 30.300 -0.019 0.000 0.869 76 R HN -0.080 nan 8.270 nan 0.000 0.437 77 V N 1.846 121.754 119.914 -0.011 0.000 2.287 77 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 77 V C 1.884 177.977 176.094 -0.001 0.000 1.053 77 V CA 2.209 64.501 62.300 -0.015 0.000 1.027 77 V CB -0.624 31.192 31.823 -0.011 0.000 0.646 77 V HN 0.404 nan 8.190 nan 0.000 0.447 78 N N -0.238 118.470 118.700 0.014 0.000 2.166 78 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 78 N C 1.930 177.445 175.510 0.008 0.000 1.019 78 N CA 1.503 54.564 53.050 0.017 0.000 0.856 78 N CB -0.197 38.306 38.487 0.028 0.000 0.993 78 N HN 0.639 nan 8.380 nan 0.000 0.426 79 E N 0.734 120.937 120.200 0.005 0.000 2.085 79 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 79 E C 2.002 178.599 176.600 -0.004 0.000 0.994 79 E CA 0.779 57.180 56.400 0.001 0.000 0.801 79 E CB 0.063 29.762 29.700 -0.001 0.000 0.743 79 E HN 0.264 nan 8.360 nan 0.000 0.453 80 L N 0.143 121.361 121.223 -0.009 0.000 2.095 80 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 80 L C 2.363 179.226 176.870 -0.011 0.000 1.080 80 L CA 0.557 55.389 54.840 -0.013 0.000 0.759 80 L CB -0.146 41.900 42.059 -0.022 0.000 0.914 80 L HN 0.198 nan 8.230 nan 0.000 0.439 81 L N -0.481 120.738 121.223 -0.008 0.000 2.291 81 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 81 L C 2.652 179.521 176.870 -0.002 0.000 1.120 81 L CA 0.634 55.471 54.840 -0.006 0.000 0.799 81 L CB -0.657 41.401 42.059 -0.001 0.000 0.925 81 L HN 0.208 nan 8.230 nan 0.000 0.446 82 A N -0.187 122.633 122.820 -0.001 0.000 2.119 82 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 82 A C 1.275 178.857 177.584 -0.002 0.000 1.153 82 A CA 0.440 52.477 52.037 0.000 0.000 0.692 82 A CB -0.245 18.756 19.000 0.002 0.000 0.799 82 A HN 0.230 nan 8.150 nan 0.000 0.458 83 R N 0.268 120.766 120.500 -0.005 0.000 2.615 83 R HA 0.213 4.553 4.340 -0.000 0.000 0.270 83 R C 1.314 177.611 176.300 -0.006 0.000 1.081 83 R CA 0.584 56.681 56.100 -0.006 0.000 1.154 83 R CB 0.433 30.729 30.300 -0.008 0.000 1.063 83 R HN 0.456 nan 8.270 nan 0.000 0.519 84 S N 0.057 115.754 115.700 -0.006 0.000 2.414 84 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 84 S C 0.968 175.563 174.600 -0.008 0.000 1.022 84 S CA 0.937 59.133 58.200 -0.006 0.000 0.958 84 S CB -0.105 63.092 63.200 -0.005 0.000 0.797 84 S HN 0.716 nan 8.310 nan 0.000 0.493 85 D N 1.261 121.656 120.400 -0.009 0.000 2.328 85 D HA 0.116 4.756 4.640 -0.000 0.000 0.226 85 D C 0.011 176.303 176.300 -0.013 0.000 1.066 85 D CA -0.101 53.892 54.000 -0.010 0.000 0.861 85 D CB -0.201 40.593 40.800 -0.010 0.000 0.912 85 D HN 0.318 nan 8.370 nan 0.000 0.521 86 V N 1.244 121.150 119.914 -0.014 0.000 2.409 86 V HA 0.154 4.274 4.120 -0.000 0.000 0.291 86 V C 0.317 176.401 176.094 -0.017 0.000 1.020 86 V CA -0.653 61.637 62.300 -0.017 0.000 0.848 86 V CB 2.026 33.838 31.823 -0.018 0.000 0.990 86 V HN -0.102 nan 8.190 nan 0.000 0.430 87 D N 3.201 123.589 120.400 -0.020 0.000 2.277 87 D HA 0.262 4.902 4.640 -0.000 0.000 0.209 87 D C 0.810 177.098 176.300 -0.019 0.000 0.970 87 D CA 1.210 55.200 54.000 -0.018 0.000 0.874 87 D CB 1.392 42.181 40.800 -0.019 0.000 0.982 87 D HN 0.738 nan 8.370 nan 0.000 0.504 88 G N -0.336 108.448 108.800 -0.026 0.000 2.579 88 G HA2 0.412 4.372 3.960 -0.000 0.000 0.292 88 G HA3 0.412 4.372 3.960 -0.000 0.000 0.292 88 G C -1.684 173.188 174.900 -0.046 0.000 1.484 88 G CA -0.508 44.574 45.100 -0.031 0.000 0.813 88 G HN -0.072 nan 8.290 nan 0.000 0.515 89 V N 0.368 120.247 119.914 -0.059 0.000 2.513 89 V HA 0.652 4.772 4.120 -0.000 0.000 0.299 89 V C 0.045 176.069 176.094 -0.116 0.000 1.035 89 V CA -0.664 61.583 62.300 -0.088 0.000 0.889 89 V CB 1.664 33.425 31.823 -0.104 0.000 0.988 89 V HN 0.647 nan 8.190 nan 0.000 0.440 90 V N 5.934 125.774 119.914 -0.123 0.000 2.547 90 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 90 V C -0.303 175.669 176.094 -0.203 0.000 1.040 90 V CA -0.475 61.738 62.300 -0.145 0.000 0.913 90 V CB 1.810 33.575 31.823 -0.096 0.000 0.992 90 V HN 0.668 nan 8.190 nan 0.000 0.449 91 I N 3.630 124.019 120.570 -0.301 0.000 2.439 91 I HA 0.358 4.527 4.170 -0.000 0.000 0.285 91 I C 0.279 176.308 176.117 -0.147 0.000 1.021 91 I CA -0.293 60.795 61.300 -0.353 0.000 1.091 91 I CB 2.234 39.709 38.000 -0.875 0.000 1.242 91 I HN 0.741 nan 8.210 nan 0.000 0.439 92 T N 1.661 116.190 114.554 -0.042 0.000 2.845 92 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 92 T C -0.608 174.172 174.700 0.134 0.000 0.980 92 T CA -0.411 61.716 62.100 0.044 0.000 1.071 92 T CB 1.259 70.136 68.868 0.016 0.000 0.941 92 T HN 0.711 nan 8.240 nan 0.000 0.487 93 H N -0.066 119.039 119.070 0.058 0.000 3.037 93 H HA 0.522 5.078 4.556 -0.000 0.000 0.336 93 H C 0.290 175.668 175.328 0.084 0.000 1.323 93 H CA -0.491 55.618 56.048 0.102 0.000 1.159 93 H CB 1.246 31.149 29.762 0.235 0.000 1.882 93 H HN 1.082 nan 8.280 nan 0.000 0.535 94 G N -0.180 108.685 108.800 0.108 0.000 2.606 94 G HA2 0.250 4.210 3.960 -0.000 0.000 0.252 94 G HA3 0.250 4.210 3.960 -0.000 0.000 0.252 94 G C 0.991 176.110 174.900 0.364 0.000 1.206 94 G CA 0.206 45.417 45.100 0.185 0.000 0.861 94 G HN 0.761 nan 8.290 nan 0.000 0.561 95 T N -2.489 112.236 114.554 0.284 0.000 3.031 95 T HA -0.006 4.344 4.350 -0.000 0.000 0.254 95 T C 1.471 176.364 174.700 0.321 0.000 1.060 95 T CA 1.115 63.460 62.100 0.409 0.000 1.135 95 T CB -0.017 69.115 68.868 0.441 0.000 0.896 95 T HN 0.302 nan 8.240 nan 0.000 0.472 96 D N 1.505 122.020 120.400 0.192 0.000 2.228 96 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 96 D C 1.511 177.886 176.300 0.125 0.000 0.988 96 D CA 1.337 55.407 54.000 0.117 0.000 0.864 96 D CB -0.214 40.630 40.800 0.073 0.000 0.928 96 D HN 0.445 nan 8.370 nan 0.000 0.469 97 T N -0.526 114.139 114.554 0.184 0.000 3.209 97 T HA 0.192 4.542 4.350 -0.000 0.000 0.295 97 T C 1.277 176.070 174.700 0.155 0.000 0.977 97 T CA -0.333 61.867 62.100 0.166 0.000 0.922 97 T CB 0.212 69.178 68.868 0.164 0.000 1.152 97 T HN 0.018 nan 8.240 nan 0.000 0.527 98 L N 0.802 122.126 121.223 0.167 0.000 2.551 98 L HA 0.001 4.341 4.340 -0.000 0.000 0.228 98 L C 1.369 178.227 176.870 -0.020 0.000 1.153 98 L CA 1.071 55.875 54.840 -0.061 0.000 0.851 98 L CB -0.115 41.934 42.059 -0.017 0.000 0.959 98 L HN 0.222 nan 8.230 nan 0.000 0.451 99 D N 0.105 120.567 120.400 0.104 0.000 2.117 99 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 99 D C 2.018 178.319 176.300 0.001 0.000 0.987 99 D CA 1.445 55.489 54.000 0.073 0.000 0.829 99 D CB 0.241 41.082 40.800 0.068 0.000 0.961 99 D HN 0.568 nan 8.370 nan 0.000 0.460 100 E N -0.363 119.835 120.200 -0.002 0.000 2.244 100 E HA 0.088 4.438 4.350 -0.000 0.000 0.196 100 E C 1.896 178.496 176.600 -0.001 0.000 0.939 100 E CA 0.283 56.706 56.400 0.038 0.000 0.884 100 E CB -0.126 29.621 29.700 0.079 0.000 0.850 100 E HN -0.028 nan 8.360 nan 0.000 0.481 101 S N 2.470 118.075 115.700 -0.158 0.000 2.356 101 S HA -0.045 4.424 4.470 -0.000 0.000 0.223 101 S C -0.819 173.455 174.600 -0.543 0.000 1.032 101 S CA 1.352 59.390 58.200 -0.270 0.000 1.005 101 S CB -1.128 61.904 63.200 -0.280 0.000 0.867 101 S HN 0.168 nan 8.310 nan 0.000 0.449 102 P HA -0.155 nan 4.420 nan 0.000 0.214 102 P C 1.249 178.429 177.300 -0.201 0.000 1.163 102 P CA 1.089 63.664 63.100 -0.874 0.000 0.889 102 P CB -0.129 31.177 31.700 -0.656 0.000 0.790 103 Y N -0.771 119.396 120.300 -0.222 0.000 2.165 103 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 103 Y C 2.287 178.145 175.900 -0.069 0.000 1.155 103 Y CA 1.182 59.206 58.100 -0.128 0.000 1.164 103 Y CB -1.292 37.092 38.460 -0.127 0.000 0.978 103 Y HN -0.144 nan 8.280 nan 0.000 0.513 104 F N -0.095 119.725 119.950 -0.216 0.000 2.065 104 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 104 F C 1.985 177.661 175.800 -0.207 0.000 1.112 104 F CA 1.838 59.691 58.000 -0.245 0.000 1.212 104 F CB -0.296 38.635 39.000 -0.115 0.000 0.975 104 F HN -0.021 nan 8.300 nan 0.000 0.476 105 L N 0.007 121.407 121.223 0.296 0.000 2.291 105 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 105 L C 1.895 178.819 176.870 0.089 0.000 1.120 105 L CA 1.181 56.177 54.840 0.261 0.000 0.799 105 L CB -1.200 41.061 42.059 0.337 0.000 0.925 105 L HN 0.275 nan 8.230 nan 0.000 0.446 106 N N 0.869 119.560 118.700 -0.014 0.000 2.149 106 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 106 N C 1.803 177.257 175.510 -0.093 0.000 1.019 106 N CA 1.250 54.269 53.050 -0.051 0.000 0.857 106 N CB -0.013 38.427 38.487 -0.079 0.000 0.997 106 N HN 0.268 nan 8.380 nan 0.000 0.426 107 L N -1.298 119.759 121.223 -0.277 0.000 2.270 107 L HA 0.075 4.415 4.340 -0.000 0.000 0.210 107 L C 1.644 178.440 176.870 -0.122 0.000 1.104 107 L CA 1.243 55.913 54.840 -0.284 0.000 0.804 107 L CB -0.253 41.375 42.059 -0.719 0.000 0.937 107 L HN 0.327 nan 8.230 nan 0.000 0.450 108 T N -4.596 109.911 114.554 -0.079 0.000 2.971 108 T HA 0.204 4.554 4.350 -0.000 0.000 0.252 108 T C 0.683 175.422 174.700 0.065 0.000 1.022 108 T CA -0.203 61.903 62.100 0.010 0.000 0.980 108 T CB -0.067 68.846 68.868 0.075 0.000 1.044 108 T HN -0.109 nan 8.240 nan 0.000 0.501 109 V N 2.404 122.363 119.914 0.075 0.000 2.740 109 V HA 0.216 4.336 4.120 -0.000 0.000 0.303 109 V C 0.768 176.898 176.094 0.059 0.000 1.054 109 V CA 0.228 62.571 62.300 0.072 0.000 1.106 109 V CB 1.070 32.941 31.823 0.080 0.000 0.957 109 V HN 0.404 nan 8.190 nan 0.000 0.486 110 K N 1.930 122.358 120.400 0.046 0.000 2.438 110 K HA 0.246 4.566 4.320 -0.000 0.000 0.205 110 K C 0.249 176.868 176.600 0.030 0.000 1.033 110 K CA 0.073 56.381 56.287 0.035 0.000 1.089 110 K CB 1.012 33.528 32.500 0.025 0.000 0.857 110 K HN 0.589 nan 8.250 nan 0.000 0.522 111 S N -0.238 115.484 115.700 0.036 0.000 2.600 111 S HA 0.179 4.649 4.470 -0.000 0.000 0.300 111 S C 0.247 174.870 174.600 0.039 0.000 1.087 111 S CA -0.671 57.547 58.200 0.029 0.000 0.965 111 S CB 1.386 64.597 63.200 0.019 0.000 1.089 111 S HN 0.037 nan 8.310 nan 0.000 0.496 112 D N 1.603 122.021 120.400 0.030 0.000 2.178 112 D HA 0.012 4.652 4.640 -0.000 0.000 0.201 112 D C 0.212 176.525 176.300 0.022 0.000 0.980 112 D CA 1.094 55.114 54.000 0.032 0.000 0.842 112 D CB -0.008 40.803 40.800 0.018 0.000 0.948 112 D HN 0.511 nan 8.370 nan 0.000 0.472 113 K N 1.024 121.433 120.400 0.014 0.000 2.414 113 K HA 0.111 4.431 4.320 -0.000 0.000 0.272 113 K C -2.406 174.196 176.600 0.004 0.000 0.993 113 K CA -1.025 55.265 56.287 0.005 0.000 0.964 113 K CB 0.199 32.698 32.500 -0.001 0.000 0.925 113 K HN -0.033 nan 8.250 nan 0.000 0.487 114 P HA 0.031 nan 4.420 nan 0.000 0.271 114 P C -1.093 176.203 177.300 -0.007 0.000 1.220 114 P CA -0.181 62.920 63.100 0.002 0.000 0.768 114 P CB 0.668 32.373 31.700 0.009 0.000 0.848 115 V N 5.089 125.005 119.914 0.003 0.000 2.380 115 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 115 V C -0.233 175.871 176.094 0.018 0.000 1.015 115 V CA -0.536 61.755 62.300 -0.015 0.000 0.834 115 V CB 1.975 33.811 31.823 0.022 0.000 1.009 115 V HN 0.206 nan 8.190 nan 0.000 0.428 116 V N 5.494 125.382 119.914 -0.043 0.000 2.376 116 V HA 0.492 4.612 4.120 -0.000 0.000 0.287 116 V C -0.337 175.722 176.094 -0.057 0.000 1.015 116 V CA -0.598 61.705 62.300 0.006 0.000 0.834 116 V CB 1.177 32.993 31.823 -0.012 0.000 1.001 116 V HN 0.590 nan 8.190 nan 0.000 0.428 117 F N 3.485 123.395 119.950 -0.067 0.000 2.418 117 F HA 0.633 5.160 4.527 -0.000 0.000 0.341 117 F C 0.375 176.115 175.800 -0.100 0.000 1.120 117 F CA 0.043 57.988 58.000 -0.091 0.000 1.232 117 F CB 1.563 40.465 39.000 -0.164 0.000 1.175 117 F HN 0.328 nan 8.300 nan 0.000 0.569 118 V N 1.682 121.647 119.914 0.084 0.000 3.012 118 V HA 0.916 5.036 4.120 -0.000 0.000 0.307 118 V C -1.386 174.738 176.094 0.050 0.000 1.166 118 V CA -0.378 61.935 62.300 0.022 0.000 0.974 118 V CB 1.802 33.627 31.823 0.004 0.000 1.040 118 V HN 1.064 nan 8.190 nan 0.000 0.428 119 A N 3.934 126.767 122.820 0.022 0.000 2.588 119 A HA 1.077 5.397 4.320 -0.000 0.000 0.290 119 A C -0.947 176.679 177.584 0.070 0.000 1.136 119 A CA -0.205 51.871 52.037 0.064 0.000 0.681 119 A CB 1.704 20.745 19.000 0.068 0.000 1.282 119 A HN 2.329 nan 8.150 nan 0.000 0.421 120 A N -0.108 122.769 122.820 0.095 0.000 2.449 120 A HA 0.639 4.959 4.320 -0.000 0.000 0.302 120 A C 0.087 177.738 177.584 0.112 0.000 1.048 120 A CA -0.491 51.601 52.037 0.092 0.000 0.708 120 A CB 1.046 20.084 19.000 0.064 0.000 1.274 120 A HN 0.731 nan 8.150 nan 0.000 0.410 121 M N 0.395 120.062 119.600 0.111 0.000 2.514 121 M HA 0.147 4.627 4.480 -0.000 0.000 0.258 121 M C 0.641 176.979 176.300 0.063 0.000 1.119 121 M CA 1.067 56.426 55.300 0.098 0.000 1.111 121 M CB -0.607 32.050 32.600 0.095 0.000 1.390 121 M HN 0.676 nan 8.290 nan 0.000 0.475 122 R N 0.724 121.256 120.500 0.053 0.000 2.637 122 R HA 0.400 4.740 4.340 -0.000 0.000 0.291 122 R C -2.345 173.975 176.300 0.034 0.000 0.963 122 R CA -1.717 54.406 56.100 0.037 0.000 0.901 122 R CB 1.528 31.846 30.300 0.030 0.000 1.160 122 R HN -0.064 nan 8.270 nan 0.000 0.457 123 P HA -0.032 nan 4.420 nan 0.000 0.270 123 P C -0.012 177.299 177.300 0.019 0.000 1.223 123 P CA 0.138 63.251 63.100 0.022 0.000 0.785 123 P CB 0.745 32.454 31.700 0.016 0.000 0.923 124 A N 2.325 125.155 122.820 0.017 0.000 2.024 124 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 124 A C 1.808 179.398 177.584 0.011 0.000 1.164 124 A CA 2.107 54.153 52.037 0.014 0.000 0.643 124 A CB -1.704 17.303 19.000 0.012 0.000 0.806 124 A HN 0.626 nan 8.150 nan 0.000 0.451 125 T N -0.010 114.550 114.554 0.009 0.000 3.067 125 T HA 0.397 4.747 4.350 -0.000 0.000 0.261 125 T C 1.071 175.775 174.700 0.007 0.000 1.110 125 T CA 0.410 62.514 62.100 0.007 0.000 1.113 125 T CB -0.361 68.510 68.868 0.005 0.000 0.917 125 T HN 0.603 nan 8.240 nan 0.000 0.499 126 A N 2.411 125.236 122.820 0.009 0.000 2.466 126 A HA 0.507 4.827 4.320 -0.000 0.000 0.238 126 A C 0.566 178.154 177.584 0.007 0.000 1.074 126 A CA -0.647 51.395 52.037 0.009 0.000 0.774 126 A CB -0.320 18.688 19.000 0.012 0.000 1.015 126 A HN 0.639 nan 8.150 nan 0.000 0.498 127 I N -1.342 119.231 120.570 0.005 0.000 2.529 127 I HA 0.420 4.590 4.170 -0.000 0.000 0.284 127 I C 0.276 176.396 176.117 0.005 0.000 1.082 127 I CA 0.216 61.518 61.300 0.004 0.000 1.406 127 I CB 0.642 38.643 38.000 0.002 0.000 1.405 127 I HN 0.680 nan 8.210 nan 0.000 0.548 128 S N 2.798 118.500 115.700 0.003 0.000 3.783 128 S HA -0.151 4.319 4.470 -0.000 0.000 0.360 128 S C 0.424 175.029 174.600 0.009 0.000 1.006 128 S CA 0.464 58.666 58.200 0.003 0.000 1.115 128 S CB -1.677 61.525 63.200 0.003 0.000 0.893 128 S HN 1.225 nan 8.310 nan 0.000 0.475 129 A N 1.443 124.269 122.820 0.010 0.000 2.524 129 A HA 0.359 4.679 4.320 -0.000 0.000 0.250 129 A C 1.280 178.876 177.584 0.019 0.000 1.078 129 A CA 0.266 52.312 52.037 0.016 0.000 0.761 129 A CB 0.223 19.232 19.000 0.015 0.000 1.012 129 A HN 0.561 nan 8.150 nan 0.000 0.500 130 D N 3.090 123.507 120.400 0.028 0.000 2.348 130 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 130 D C 1.461 177.783 176.300 0.036 0.000 0.970 130 D CA 1.100 55.120 54.000 0.032 0.000 0.889 130 D CB -0.682 40.145 40.800 0.044 0.000 0.912 130 D HN 0.532 nan 8.370 nan 0.000 0.524 131 G N 1.964 110.785 108.800 0.036 0.000 2.480 131 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 131 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 131 G C -0.539 174.385 174.900 0.040 0.000 1.200 131 G CA 0.782 45.905 45.100 0.038 0.000 0.782 131 G HN 0.337 nan 8.290 nan 0.000 0.554 132 P HA -0.128 nan 4.420 nan 0.000 0.215 132 P C 2.022 179.362 177.300 0.067 0.000 1.157 132 P CA 1.373 64.498 63.100 0.042 0.000 0.874 132 P CB -0.102 31.611 31.700 0.020 0.000 0.790 133 M N -0.476 119.151 119.600 0.046 0.000 2.117 133 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 133 M C 1.490 177.851 176.300 0.102 0.000 1.065 133 M CA 1.784 57.121 55.300 0.062 0.000 1.114 133 M CB -1.482 31.130 32.600 0.020 0.000 1.361 133 M HN -0.213 nan 8.290 nan 0.000 0.408 134 N N 0.300 119.039 118.700 0.065 0.000 2.069 134 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 134 N C 1.657 177.199 175.510 0.054 0.000 1.031 134 N CA 1.661 54.742 53.050 0.051 0.000 0.852 134 N CB -0.857 37.653 38.487 0.038 0.000 1.018 134 N HN 0.375 nan 8.380 nan 0.000 0.423 135 L N 0.056 121.315 121.223 0.061 0.000 2.046 135 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 135 L C 2.125 179.029 176.870 0.058 0.000 1.077 135 L CA 1.484 56.352 54.840 0.046 0.000 0.747 135 L CB -0.994 41.092 42.059 0.044 0.000 0.896 135 L HN 0.183 nan 8.230 nan 0.000 0.432 136 Y N 0.253 120.545 120.300 -0.013 0.000 2.128 136 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 136 Y C 2.313 178.202 175.900 -0.018 0.000 1.154 136 Y CA 2.109 60.200 58.100 -0.014 0.000 1.149 136 Y CB -0.839 37.613 38.460 -0.012 0.000 0.976 136 Y HN 0.224 nan 8.280 nan 0.000 0.505 137 G N -0.550 108.305 108.800 0.092 0.000 2.422 137 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.218 137 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.218 137 G C 1.773 176.632 174.900 -0.070 0.000 1.146 137 G CA 0.931 46.032 45.100 0.002 0.000 0.769 137 G HN 0.619 nan 8.290 nan 0.000 0.547 138 A N 0.075 122.865 122.820 -0.050 0.000 1.898 138 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 138 A C 2.552 180.085 177.584 -0.084 0.000 1.181 138 A CA 1.704 53.710 52.037 -0.052 0.000 0.620 138 A CB -0.483 18.495 19.000 -0.035 0.000 0.819 138 A HN 0.247 nan 8.150 nan 0.000 0.442 139 V N 0.187 120.027 119.914 -0.124 0.000 2.548 139 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 139 V C 2.490 178.476 176.094 -0.181 0.000 1.055 139 V CA 1.869 64.083 62.300 -0.144 0.000 1.065 139 V CB -0.556 31.175 31.823 -0.153 0.000 0.681 139 V HN 0.461 nan 8.190 nan 0.000 0.462 140 K N 0.325 120.568 120.400 -0.261 0.000 1.991 140 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 140 K C 2.174 178.698 176.600 -0.126 0.000 1.049 140 K CA 1.670 57.808 56.287 -0.249 0.000 0.932 140 K CB -0.547 31.781 32.500 -0.287 0.000 0.717 140 K HN 0.347 nan 8.250 nan 0.000 0.441 141 V N 1.386 121.246 119.914 -0.090 0.000 2.287 141 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 141 V C 2.514 178.611 176.094 0.005 0.000 1.053 141 V CA 2.154 64.441 62.300 -0.022 0.000 1.027 141 V CB -0.811 31.011 31.823 -0.001 0.000 0.646 141 V HN 0.439 nan 8.190 nan 0.000 0.447 142 A N -0.302 122.502 122.820 -0.027 0.000 1.940 142 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 142 A C 2.331 179.899 177.584 -0.027 0.000 1.176 142 A CA 2.161 54.183 52.037 -0.025 0.000 0.631 142 A CB -0.684 18.288 19.000 -0.048 0.000 0.814 142 A HN 0.613 nan 8.150 nan 0.000 0.446 143 A N -0.809 121.983 122.820 -0.046 0.000 2.067 143 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 143 A C 0.993 178.562 177.584 -0.026 0.000 1.156 143 A CA 0.804 52.815 52.037 -0.044 0.000 0.683 143 A CB -0.266 18.693 19.000 -0.068 0.000 0.808 143 A HN 0.398 nan 8.150 nan 0.000 0.455 144 D N 0.453 120.845 120.400 -0.014 0.000 2.346 144 D HA 0.102 4.742 4.640 -0.000 0.000 0.260 144 D C 0.826 177.142 176.300 0.027 0.000 1.252 144 D CA -0.070 53.935 54.000 0.009 0.000 0.895 144 D CB 0.609 41.426 40.800 0.028 0.000 1.097 144 D HN -0.028 nan 8.370 nan 0.000 0.489 145 K N 3.076 123.484 120.400 0.012 0.000 2.189 145 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 145 K C 1.205 177.815 176.600 0.016 0.000 1.046 145 K CA 0.993 57.286 56.287 0.010 0.000 0.928 145 K CB -0.270 32.232 32.500 0.003 0.000 0.720 145 K HN 0.506 nan 8.250 nan 0.000 0.458 146 N N 0.237 118.960 118.700 0.039 0.000 2.573 146 N HA -0.044 4.696 4.740 -0.000 0.000 0.187 146 N C 0.898 176.420 175.510 0.020 0.000 1.107 146 N CA 0.356 53.434 53.050 0.046 0.000 0.918 146 N CB 0.135 38.681 38.487 0.098 0.000 0.966 146 N HN 0.025 nan 8.380 nan 0.000 0.448 147 S N -0.216 115.524 115.700 0.067 0.000 2.562 147 S HA 0.106 4.576 4.470 -0.000 0.000 0.221 147 S C 0.613 175.163 174.600 -0.085 0.000 0.975 147 S CA 0.060 58.270 58.200 0.015 0.000 0.918 147 S CB 0.189 63.476 63.200 0.145 0.000 0.772 147 S HN 0.268 nan 8.310 nan 0.000 0.531 148 R N 0.729 121.196 120.500 -0.056 0.000 2.734 148 R HA 0.199 4.539 4.340 -0.000 0.000 0.266 148 R C 1.262 177.531 176.300 -0.051 0.000 1.044 148 R CA 0.785 56.862 56.100 -0.038 0.000 1.128 148 R CB -0.073 30.216 30.300 -0.018 0.000 1.010 148 R HN 0.355 nan 8.270 nan 0.000 0.461 149 G N 2.080 110.877 108.800 -0.004 0.000 2.321 149 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.287 149 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.287 149 G C 0.627 175.546 174.900 0.032 0.000 1.018 149 G CA 0.733 45.873 45.100 0.066 0.000 0.855 149 G HN 0.670 nan 8.290 nan 0.000 0.507 150 R N -0.253 120.169 120.500 -0.131 0.000 2.362 150 R HA 0.443 4.783 4.340 -0.000 0.000 0.227 150 R C 1.506 177.525 176.300 -0.468 0.000 0.905 150 R CA 0.506 56.456 56.100 -0.249 0.000 1.067 150 R CB 0.383 30.524 30.300 -0.264 0.000 1.078 150 R HN 1.395 nan 8.270 nan 0.000 0.516 151 G N 0.603 109.025 108.800 -0.630 0.000 2.757 151 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.638 151 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.638 151 G C -0.450 174.344 174.900 -0.175 0.000 1.344 151 G CA -0.850 43.903 45.100 -0.579 0.000 0.855 151 G HN -0.006 nan 8.290 nan 0.000 0.537 152 V N 0.738 120.612 119.914 -0.066 0.000 2.715 152 V HA 0.493 4.613 4.120 -0.000 0.000 0.299 152 V C 1.067 177.190 176.094 0.049 0.000 1.054 152 V CA 0.219 62.546 62.300 0.044 0.000 1.077 152 V CB 0.953 32.848 31.823 0.120 0.000 0.972 152 V HN 0.657 nan 8.190 nan 0.000 0.484 153 L N 4.744 126.028 121.223 0.100 0.000 2.333 153 L HA 0.713 5.053 4.340 -0.000 0.000 0.269 153 L C -0.803 176.136 176.870 0.114 0.000 1.010 153 L CA -0.860 54.037 54.840 0.095 0.000 0.818 153 L CB 2.135 44.253 42.059 0.098 0.000 1.306 153 L HN 0.290 nan 8.230 nan 0.000 0.430 154 V N 2.671 122.624 119.914 0.066 0.000 2.483 154 V HA 0.439 4.559 4.120 -0.000 0.000 0.297 154 V C -0.419 175.663 176.094 -0.019 0.000 1.027 154 V CA -0.580 61.718 62.300 -0.003 0.000 0.855 154 V CB 2.258 34.016 31.823 -0.108 0.000 0.995 154 V HN 0.422 nan 8.190 nan 0.000 0.424 155 V N 6.898 126.788 119.914 -0.039 0.000 2.409 155 V HA 0.691 4.810 4.120 -0.000 0.000 0.291 155 V C -0.588 175.469 176.094 -0.061 0.000 1.020 155 V CA -0.347 61.929 62.300 -0.040 0.000 0.848 155 V CB 1.644 33.455 31.823 -0.019 0.000 0.990 155 V HN 0.687 nan 8.190 nan 0.000 0.430 156 L N 3.535 124.729 121.223 -0.048 0.000 2.556 156 L HA 0.526 4.866 4.340 -0.000 0.000 0.257 156 L C 0.131 176.999 176.870 -0.004 0.000 0.955 156 L CA -0.507 54.330 54.840 -0.005 0.000 0.850 156 L CB 1.918 44.001 42.059 0.040 0.000 1.398 156 L HN 0.621 nan 8.230 nan 0.000 0.412 157 N N 1.871 120.578 118.700 0.012 0.000 2.735 157 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 157 N C -0.351 175.126 175.510 -0.054 0.000 1.083 157 N CA 1.208 54.257 53.050 -0.002 0.000 0.703 157 N CB -0.798 37.705 38.487 0.027 0.000 1.005 157 N HN 0.824 nan 8.380 nan 0.000 0.550 158 D N -2.874 117.496 120.400 -0.051 0.000 3.076 158 D HA -0.231 4.409 4.640 -0.000 0.000 0.218 158 D C -0.542 175.668 176.300 -0.151 0.000 1.156 158 D CA 1.043 55.002 54.000 -0.068 0.000 0.921 158 D CB -0.602 40.170 40.800 -0.048 0.000 1.113 158 D HN 0.534 nan 8.370 nan 0.000 0.418 159 R N 0.190 120.557 120.500 -0.221 0.000 2.589 159 R HA 0.688 5.028 4.340 -0.000 0.000 0.293 159 R C 0.386 176.565 176.300 -0.201 0.000 0.963 159 R CA -0.692 55.158 56.100 -0.417 0.000 0.905 159 R CB 1.287 31.051 30.300 -0.893 0.000 1.144 159 R HN 0.056 nan 8.270 nan 0.000 0.459 160 I N 1.331 121.839 120.570 -0.103 0.000 2.405 160 I HA 0.351 4.521 4.170 -0.000 0.000 0.280 160 I C 0.689 176.934 176.117 0.214 0.000 1.027 160 I CA -0.523 60.810 61.300 0.056 0.000 1.161 160 I CB 1.877 39.919 38.000 0.071 0.000 1.300 160 I HN 0.558 nan 8.210 nan 0.000 0.463 161 G N 3.070 112.014 108.800 0.239 0.000 2.471 161 G HA2 0.532 4.492 3.960 -0.000 0.000 0.332 161 G HA3 0.532 4.492 3.960 -0.000 0.000 0.332 161 G C -0.587 174.429 174.900 0.192 0.000 1.176 161 G CA -0.538 44.755 45.100 0.321 0.000 0.949 161 G HN 0.516 nan 8.290 nan 0.000 0.488 162 S N -0.136 115.675 115.700 0.184 0.000 2.499 162 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 162 S C 1.645 176.255 174.600 0.015 0.000 1.219 162 S CA 0.375 58.620 58.200 0.075 0.000 1.062 162 S CB 1.389 64.617 63.200 0.046 0.000 0.978 162 S HN 1.370 nan 8.310 nan 0.000 0.489 163 A N 4.208 127.021 122.820 -0.011 0.000 2.009 163 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 163 A C 2.176 179.754 177.584 -0.010 0.000 1.175 163 A CA 2.180 54.214 52.037 -0.005 0.000 0.651 163 A CB -0.843 18.172 19.000 0.025 0.000 0.815 163 A HN 0.919 nan 8.150 nan 0.000 0.459 164 R N -1.101 119.317 120.500 -0.136 0.000 2.092 164 R HA 0.012 4.351 4.340 -0.000 0.000 0.231 164 R C 1.402 177.421 176.300 -0.469 0.000 1.119 164 R CA 2.013 57.874 56.100 -0.399 0.000 0.970 164 R CB -0.614 29.297 30.300 -0.647 0.000 0.864 164 R HN 0.565 nan 8.270 nan 0.000 0.440 165 F N -1.568 118.366 119.950 -0.026 0.000 2.602 165 F HA 0.312 4.839 4.527 -0.000 0.000 0.284 165 F C 0.723 176.513 175.800 -0.016 0.000 1.111 165 F CA -0.998 56.980 58.000 -0.036 0.000 1.405 165 F CB 0.093 39.079 39.000 -0.022 0.000 1.121 165 F HN -0.123 nan 8.300 nan 0.000 0.603 166 I N 0.843 121.529 120.570 0.193 0.000 2.779 166 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 166 I C 0.305 176.546 176.117 0.207 0.000 1.134 166 I CA 0.239 61.662 61.300 0.206 0.000 1.398 166 I CB 0.832 38.977 38.000 0.242 0.000 1.404 166 I HN 0.129 nan 8.210 nan 0.000 0.587 167 S N 4.589 120.456 115.700 0.278 0.000 2.565 167 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 167 S C -0.818 173.747 174.600 -0.058 0.000 1.144 167 S CA -1.238 57.083 58.200 0.202 0.000 0.849 167 S CB 0.644 63.883 63.200 0.065 0.000 1.103 167 S HN 0.563 nan 8.310 nan 0.000 0.455 168 K N 1.585 121.769 120.400 -0.361 0.000 2.361 168 K HA 0.160 4.480 4.320 -0.000 0.000 0.283 168 K C 1.323 177.725 176.600 -0.329 0.000 1.078 168 K CA 0.839 56.678 56.287 -0.746 0.000 1.041 168 K CB -0.033 32.144 32.500 -0.538 0.000 0.932 168 K HN 0.792 nan 8.250 nan 0.000 0.462 169 T N 0.542 114.927 114.554 -0.281 0.000 3.044 169 T HA 0.044 4.394 4.350 -0.000 0.000 0.250 169 T C 0.441 175.073 174.700 -0.114 0.000 1.081 169 T CA -0.245 61.772 62.100 -0.137 0.000 1.040 169 T CB 0.094 68.914 68.868 -0.081 0.000 0.962 169 T HN 0.424 nan 8.240 nan 0.000 0.506 170 N N -0.117 118.494 118.700 -0.147 0.000 2.225 170 N HA 0.571 5.311 4.740 -0.000 0.000 0.298 170 N C 0.931 176.376 175.510 -0.109 0.000 1.076 170 N CA 0.049 53.039 53.050 -0.100 0.000 0.792 170 N CB 2.124 40.569 38.487 -0.069 0.000 1.498 170 N HN 0.060 nan 8.380 nan 0.000 0.474 171 A N 1.785 124.562 122.820 -0.073 0.000 1.972 171 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 171 A C 1.233 178.789 177.584 -0.046 0.000 1.169 171 A CA 1.719 53.720 52.037 -0.060 0.000 0.635 171 A CB -0.034 18.940 19.000 -0.043 0.000 0.810 171 A HN 0.613 nan 8.150 nan 0.000 0.446 172 S N -1.984 113.693 115.700 -0.038 0.000 2.820 172 S HA 0.118 4.588 4.470 -0.000 0.000 0.265 172 S C 0.479 175.075 174.600 -0.007 0.000 1.043 172 S CA 0.246 58.436 58.200 -0.017 0.000 1.245 172 S CB 0.391 63.583 63.200 -0.012 0.000 1.187 172 S HN 0.765 nan 8.310 nan 0.000 0.673 173 T N 0.017 114.562 114.554 -0.014 0.000 2.927 173 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 173 T C 1.264 175.976 174.700 0.021 0.000 0.998 173 T CA -0.753 61.348 62.100 0.002 0.000 1.019 173 T CB 0.733 69.600 68.868 -0.002 0.000 1.061 173 T HN 0.013 nan 8.240 nan 0.000 0.518 174 L N 0.518 121.763 121.223 0.037 0.000 2.156 174 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 174 L C 1.871 178.794 176.870 0.088 0.000 1.095 174 L CA 1.147 56.025 54.840 0.064 0.000 0.770 174 L CB -0.496 41.593 42.059 0.051 0.000 0.914 174 L HN 0.799 nan 8.230 nan 0.000 0.439 175 D N -1.062 119.378 120.400 0.067 0.000 2.352 175 D HA -0.043 4.596 4.640 -0.000 0.000 0.236 175 D C 1.335 177.688 176.300 0.088 0.000 1.148 175 D CA 0.346 54.399 54.000 0.089 0.000 0.844 175 D CB -0.186 40.656 40.800 0.071 0.000 0.933 175 D HN 0.212 nan 8.370 nan 0.000 0.507 176 T N -0.058 114.514 114.554 0.031 0.000 2.665 176 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 176 T C 0.738 175.340 174.700 -0.164 0.000 1.035 176 T CA 0.708 62.728 62.100 -0.133 0.000 1.151 176 T CB -0.632 68.015 68.868 -0.368 0.000 0.862 176 T HN 0.169 nan 8.240 nan 0.000 0.438 177 F N 2.796 122.805 119.950 0.098 0.000 2.466 177 F HA 0.386 4.913 4.527 0.000 0.000 0.363 177 F C 0.849 176.786 175.800 0.228 0.000 1.109 177 F CA -0.130 57.949 58.000 0.132 0.000 1.161 177 F CB 0.151 39.225 39.000 0.125 0.000 1.117 177 F HN -0.063 nan 8.300 nan 0.000 0.539 178 K N 2.033 122.578 120.400 0.243 0.000 2.466 178 K HA 0.886 5.206 4.320 -0.000 0.000 0.260 178 K C -1.251 175.339 176.600 -0.017 0.000 1.011 178 K CA -1.398 54.955 56.287 0.109 0.000 0.871 178 K CB 2.387 34.915 32.500 0.047 0.000 1.404 178 K HN 0.393 nan 8.250 nan 0.000 0.450 179 A N 2.057 124.757 122.820 -0.199 0.000 2.702 179 A HA 0.346 4.666 4.320 -0.000 0.000 0.305 179 A C -2.200 175.268 177.584 -0.193 0.000 1.213 179 A CA -1.362 50.587 52.037 -0.148 0.000 0.745 179 A CB 0.419 19.344 19.000 -0.124 0.000 1.161 179 A HN 0.402 nan 8.150 nan 0.000 0.445 180 P HA -0.226 nan 4.420 nan 0.000 0.217 180 P C 0.924 178.143 177.300 -0.135 0.000 1.158 180 P CA 1.587 64.619 63.100 -0.113 0.000 0.887 180 P CB 0.412 32.067 31.700 -0.075 0.000 0.792 181 E N -1.054 119.053 120.200 -0.154 0.000 2.400 181 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 181 E C 1.342 177.793 176.600 -0.249 0.000 1.012 181 E CA 0.666 56.964 56.400 -0.170 0.000 0.875 181 E CB 0.174 29.784 29.700 -0.149 0.000 0.859 181 E HN 0.403 nan 8.360 nan 0.000 0.498 182 E N -0.496 119.507 120.200 -0.328 0.000 2.485 182 E HA 0.253 4.603 4.350 -0.000 0.000 0.213 182 E C 0.822 177.255 176.600 -0.278 0.000 0.923 182 E CA 0.472 56.601 56.400 -0.451 0.000 1.054 182 E CB 1.041 30.131 29.700 -1.017 0.000 1.077 182 E HN 0.190 nan 8.360 nan 0.000 0.509 183 G N 0.355 108.985 108.800 -0.283 0.000 2.553 183 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 183 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 183 G C -0.821 173.847 174.900 -0.386 0.000 1.277 183 G CA -0.224 44.670 45.100 -0.344 0.000 0.910 183 G HN 0.150 nan 8.290 nan 0.000 0.576 184 Y N -0.615 119.734 120.300 0.082 0.000 2.468 184 Y HA 0.609 5.158 4.550 -0.000 0.000 0.342 184 Y C 1.555 177.537 175.900 0.136 0.000 1.021 184 Y CA -0.979 57.190 58.100 0.114 0.000 1.079 184 Y CB 1.694 40.209 38.460 0.092 0.000 1.226 184 Y HN 0.387 nan 8.280 nan 0.000 0.460 185 L N 1.669 123.096 121.223 0.341 0.000 2.201 185 L HA 0.126 4.466 4.340 -0.000 0.000 0.212 185 L C 0.964 178.066 176.870 0.387 0.000 1.105 185 L CA 1.071 56.102 54.840 0.319 0.000 0.775 185 L CB -0.334 41.908 42.059 0.305 0.000 0.913 185 L HN 0.829 nan 8.230 nan 0.000 0.440 186 G N -1.589 107.392 108.800 0.301 0.000 2.523 186 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 186 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 186 G C -1.889 173.022 174.900 0.018 0.000 1.450 186 G CA -0.483 44.691 45.100 0.124 0.000 0.790 186 G HN -0.281 nan 8.290 nan 0.000 0.496 187 V N 0.024 119.924 119.914 -0.024 0.000 3.001 187 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 187 V C -0.391 175.694 176.094 -0.014 0.000 1.099 187 V CA -0.807 61.460 62.300 -0.055 0.000 0.989 187 V CB 2.055 33.853 31.823 -0.043 0.000 1.040 187 V HN 0.684 nan 8.190 nan 0.000 0.434 188 I N 4.172 124.731 120.570 -0.019 0.000 2.382 188 I HA 0.535 4.705 4.170 -0.000 0.000 0.285 188 I C -1.102 175.057 176.117 0.070 0.000 1.007 188 I CA -0.242 61.078 61.300 0.032 0.000 1.142 188 I CB 1.241 39.239 38.000 -0.004 0.000 1.289 188 I HN 0.243 nan 8.210 nan 0.000 0.453 189 I N 4.497 125.165 120.570 0.163 0.000 2.569 189 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 189 I C 0.836 177.053 176.117 0.168 0.000 1.088 189 I CA -0.509 60.861 61.300 0.116 0.000 1.047 189 I CB 1.633 39.639 38.000 0.011 0.000 1.237 189 I HN 0.832 nan 8.210 nan 0.000 0.421 190 G N 4.707 113.562 108.800 0.091 0.000 2.366 190 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.299 190 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.299 190 G C 0.533 175.486 174.900 0.088 0.000 1.020 190 G CA 1.019 46.168 45.100 0.081 0.000 1.026 190 G HN 1.003 nan 8.290 nan 0.000 0.512 191 D N -1.941 118.514 120.400 0.092 0.000 2.837 191 D HA -0.174 4.465 4.640 -0.000 0.000 0.230 191 D C 0.454 176.791 176.300 0.062 0.000 1.152 191 D CA 2.189 56.257 54.000 0.112 0.000 0.736 191 D CB -0.794 40.069 40.800 0.104 0.000 1.084 191 D HN 0.899 nan 8.370 nan 0.000 0.429 192 K N -0.262 120.166 120.400 0.046 0.000 2.426 192 K HA 0.612 4.931 4.320 -0.000 0.000 0.251 192 K C -0.219 176.287 176.600 -0.157 0.000 0.941 192 K CA -0.913 55.313 56.287 -0.102 0.000 0.808 192 K CB 1.490 33.862 32.500 -0.214 0.000 1.265 192 K HN 0.029 nan 8.250 nan 0.000 0.432 193 I N 3.110 123.511 120.570 -0.283 0.000 2.365 193 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 193 I C -0.984 174.859 176.117 -0.457 0.000 1.004 193 I CA -0.482 60.639 61.300 -0.299 0.000 1.311 193 I CB 0.542 38.356 38.000 -0.309 0.000 1.401 193 I HN 0.466 nan 8.210 nan 0.000 0.491 194 Y N 5.987 126.160 120.300 -0.211 0.000 2.447 194 Y HA 0.381 4.931 4.550 0.000 0.000 0.325 194 Y C -0.600 175.212 175.900 -0.147 0.000 0.976 194 Y CA -0.631 57.399 58.100 -0.117 0.000 1.280 194 Y CB 0.627 39.055 38.460 -0.053 0.000 1.104 194 Y HN 0.371 nan 8.280 nan 0.000 0.486 195 Y N 2.474 122.849 120.300 0.125 0.000 2.304 195 Y HA 0.198 4.748 4.550 -0.000 0.000 0.328 195 Y C 1.120 177.086 175.900 0.111 0.000 1.123 195 Y CA 0.234 58.396 58.100 0.102 0.000 1.218 195 Y CB 1.226 39.722 38.460 0.060 0.000 1.207 195 Y HN 0.637 nan 8.280 nan 0.000 0.495 196 Q N 0.723 120.703 119.800 0.300 0.000 2.215 196 Q HA 0.182 4.522 4.340 -0.000 0.000 0.257 196 Q C -0.433 175.661 176.000 0.158 0.000 0.792 196 Q CA 0.277 56.196 55.803 0.194 0.000 0.958 196 Q CB 1.535 30.370 28.738 0.161 0.000 1.158 196 Q HN 0.588 nan 8.270 nan 0.000 0.490 197 T N 0.648 115.311 114.554 0.181 0.000 2.909 197 T HA 0.551 4.901 4.350 -0.000 0.000 0.299 197 T C -1.140 173.634 174.700 0.124 0.000 1.073 197 T CA -0.549 61.635 62.100 0.140 0.000 0.999 197 T CB 2.106 71.063 68.868 0.148 0.000 1.098 197 T HN -0.040 nan 8.240 nan 0.000 0.477 198 R N 1.289 121.848 120.500 0.098 0.000 2.686 198 R HA 0.495 4.835 4.340 -0.000 0.000 0.286 198 R C -0.808 175.568 176.300 0.127 0.000 0.969 198 R CA -0.952 55.194 56.100 0.077 0.000 0.898 198 R CB 2.030 32.357 30.300 0.046 0.000 1.183 198 R HN 0.474 nan 8.270 nan 0.000 0.456 199 L N 2.473 123.770 121.223 0.122 0.000 2.477 199 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 199 L C -0.034 176.941 176.870 0.175 0.000 1.157 199 L CA 0.467 55.412 54.840 0.175 0.000 0.889 199 L CB 0.439 42.524 42.059 0.043 0.000 1.158 199 L HN 0.639 nan 8.230 nan 0.000 0.473 200 D N 4.743 125.266 120.400 0.205 0.000 3.072 200 D HA 0.172 4.812 4.640 -0.000 0.000 0.250 200 D C -0.414 175.960 176.300 0.124 0.000 1.304 200 D CA 0.060 54.145 54.000 0.142 0.000 0.861 200 D CB 0.171 41.044 40.800 0.122 0.000 1.062 200 D HN 0.273 nan 8.370 nan 0.000 0.481 201 K N -0.728 119.733 120.400 0.102 0.000 2.433 201 K HA 0.412 4.732 4.320 -0.000 0.000 0.252 201 K C -0.636 175.937 176.600 -0.045 0.000 1.015 201 K CA -1.026 55.278 56.287 0.029 0.000 0.860 201 K CB 1.655 34.175 32.500 0.035 0.000 1.359 201 K HN -0.213 nan 8.250 nan 0.000 0.452 202 V N 3.047 122.816 119.914 -0.242 0.000 2.614 202 V HA 0.206 4.326 4.120 -0.000 0.000 0.291 202 V C 0.280 176.270 176.094 -0.174 0.000 1.049 202 V CA 0.047 62.107 62.300 -0.400 0.000 1.038 202 V CB 0.280 31.605 31.823 -0.830 0.000 0.980 202 V HN 0.810 nan 8.190 nan 0.000 0.481 203 H N 1.517 120.546 119.070 -0.069 0.000 3.037 203 H HA 0.397 4.953 4.556 -0.000 0.000 0.355 203 H C 0.575 175.918 175.328 0.025 0.000 1.263 203 H CA -0.049 56.007 56.048 0.013 0.000 1.129 203 H CB 1.432 31.188 29.762 -0.011 0.000 1.861 203 H HN 0.750 nan 8.280 nan 0.000 0.546 204 T N -0.296 114.390 114.554 0.219 0.000 13.082 204 T HA -0.451 3.899 4.350 -0.000 0.000 0.408 204 T C 1.871 176.610 174.700 0.064 0.000 1.453 204 T CA 4.371 66.562 62.100 0.152 0.000 2.302 204 T CB -2.609 66.387 68.868 0.212 0.000 2.735 204 T HN 1.144 nan 8.240 nan 0.000 0.568 205 T N -0.124 114.453 114.554 0.038 0.000 2.822 205 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 205 T C 2.026 176.705 174.700 -0.035 0.000 1.064 205 T CA 1.852 63.950 62.100 -0.002 0.000 1.131 205 T CB -0.427 68.436 68.868 -0.010 0.000 0.858 205 T HN 0.786 nan 8.240 nan 0.000 0.483 206 R N 0.523 120.975 120.500 -0.080 0.000 2.308 206 R HA 0.353 4.693 4.340 -0.000 0.000 0.202 206 R C 1.032 177.320 176.300 -0.020 0.000 0.898 206 R CA -0.063 55.983 56.100 -0.089 0.000 1.046 206 R CB 0.311 30.503 30.300 -0.180 0.000 1.026 206 R HN 0.297 nan 8.270 nan 0.000 0.512 207 S N 0.373 116.111 115.700 0.064 0.000 2.558 207 S HA 0.005 4.475 4.470 -0.000 0.000 0.288 207 S C 1.326 175.954 174.600 0.047 0.000 1.318 207 S CA -0.332 58.012 58.200 0.239 0.000 1.056 207 S CB 1.058 64.412 63.200 0.258 0.000 0.853 207 S HN 0.195 nan 8.310 nan 0.000 0.505 208 V N 3.024 122.858 119.914 -0.133 0.000 3.649 208 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 208 V C 0.025 175.820 176.094 -0.497 0.000 1.281 208 V CA -0.026 62.066 62.300 -0.347 0.000 1.143 208 V CB -1.125 30.454 31.823 -0.408 0.000 0.892 208 V HN 0.635 nan 8.190 nan 0.000 0.441 209 F N 1.847 121.656 119.950 -0.234 0.000 2.420 209 F HA 0.655 5.182 4.527 -0.000 0.000 0.352 209 F C 0.353 176.053 175.800 -0.167 0.000 1.108 209 F CA -0.451 57.389 58.000 -0.268 0.000 1.162 209 F CB 0.865 39.606 39.000 -0.432 0.000 1.118 209 F HN 0.021 nan 8.300 nan 0.000 0.510 210 D N 2.913 123.329 120.400 0.025 0.000 2.788 210 D HA 0.258 4.898 4.640 -0.000 0.000 0.247 210 D C -0.055 176.263 176.300 0.029 0.000 1.236 210 D CA -0.250 53.762 54.000 0.019 0.000 0.898 210 D CB 2.255 43.055 40.800 0.001 0.000 1.401 210 D HN 0.424 nan 8.370 nan 0.000 0.549 211 V N 1.441 121.383 119.914 0.047 0.000 3.427 211 V HA 0.153 4.273 4.120 -0.000 0.000 0.305 211 V C 1.608 177.741 176.094 0.066 0.000 1.412 211 V CA 0.226 62.567 62.300 0.068 0.000 1.086 211 V CB -0.012 31.885 31.823 0.123 0.000 0.964 211 V HN 0.462 nan 8.190 nan 0.000 0.439 212 T N 2.359 116.943 114.554 0.050 0.000 2.714 212 T HA -0.251 4.098 4.350 -0.000 0.000 0.268 212 T C 1.359 176.079 174.700 0.034 0.000 1.036 212 T CA 2.963 65.086 62.100 0.039 0.000 1.148 212 T CB -0.439 68.446 68.868 0.027 0.000 0.856 212 T HN 0.772 nan 8.240 nan 0.000 0.462 213 N N -0.313 118.406 118.700 0.032 0.000 2.187 213 N HA 0.227 4.967 4.740 -0.000 0.000 0.212 213 N C -0.722 174.807 175.510 0.031 0.000 1.152 213 N CA -0.212 52.854 53.050 0.027 0.000 0.872 213 N CB 0.971 39.470 38.487 0.020 0.000 1.025 213 N HN 0.113 nan 8.380 nan 0.000 0.514 214 V N 1.349 121.288 119.914 0.041 0.000 2.583 214 V HA 0.083 4.203 4.120 -0.000 0.000 0.287 214 V C 0.332 176.455 176.094 0.048 0.000 1.051 214 V CA 0.211 62.538 62.300 0.046 0.000 1.010 214 V CB 1.517 33.374 31.823 0.058 0.000 0.988 214 V HN 0.228 nan 8.190 nan 0.000 0.478 215 D N 2.709 123.134 120.400 0.041 0.000 2.454 215 D HA 0.167 4.807 4.640 -0.000 0.000 0.214 215 D C 0.440 176.763 176.300 0.039 0.000 1.088 215 D CA 0.229 54.251 54.000 0.036 0.000 0.855 215 D CB 1.133 41.950 40.800 0.027 0.000 1.025 215 D HN 0.398 nan 8.370 nan 0.000 0.502 216 K N 1.036 121.463 120.400 0.044 0.000 2.652 216 K HA 0.355 4.675 4.320 -0.000 0.000 0.249 216 K C -1.275 175.358 176.600 0.055 0.000 0.986 216 K CA -0.290 56.025 56.287 0.046 0.000 0.867 216 K CB 1.674 34.197 32.500 0.038 0.000 1.201 216 K HN -0.175 nan 8.250 nan 0.000 0.450 217 L N 5.432 126.696 121.223 0.068 0.000 2.395 217 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 217 L C -1.625 175.281 176.870 0.060 0.000 1.133 217 L CA -1.851 53.031 54.840 0.071 0.000 0.812 217 L CB 0.611 42.734 42.059 0.107 0.000 1.125 217 L HN 0.569 nan 8.230 nan 0.000 0.452 218 P HA 0.116 nan 4.420 nan 0.000 0.272 218 P C -0.914 176.419 177.300 0.056 0.000 1.223 218 P CA -0.499 62.633 63.100 0.053 0.000 0.784 218 P CB 0.827 32.559 31.700 0.052 0.000 0.923 219 A N 2.429 125.283 122.820 0.057 0.000 2.454 219 A HA 0.435 4.755 4.320 -0.000 0.000 0.260 219 A C -0.130 177.490 177.584 0.059 0.000 1.106 219 A CA -0.210 51.861 52.037 0.056 0.000 0.780 219 A CB -0.150 18.884 19.000 0.056 0.000 1.044 219 A HN 0.360 nan 8.150 nan 0.000 0.498 220 V N 4.090 124.039 119.914 0.058 0.000 2.525 220 V HA 0.305 4.425 4.120 -0.000 0.000 0.299 220 V C -0.976 175.151 176.094 0.055 0.000 1.034 220 V CA -0.886 61.452 62.300 0.063 0.000 0.863 220 V CB 1.764 33.631 31.823 0.073 0.000 0.999 220 V HN 0.899 nan 8.190 nan 0.000 0.423 221 D N 3.595 124.025 120.400 0.050 0.000 2.229 221 D HA 0.618 5.257 4.640 -0.000 0.000 0.249 221 D C -0.282 176.046 176.300 0.046 0.000 1.027 221 D CA -0.151 53.869 54.000 0.034 0.000 0.923 221 D CB 2.181 42.990 40.800 0.014 0.000 1.174 221 D HN 0.364 nan 8.370 nan 0.000 0.443 222 I N 1.839 122.435 120.570 0.044 0.000 2.377 222 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 222 I C -0.173 175.980 176.117 0.061 0.000 0.987 222 I CA -0.667 60.674 61.300 0.068 0.000 1.185 222 I CB 1.278 39.325 38.000 0.078 0.000 1.341 222 I HN 0.064 nan 8.210 nan 0.000 0.455 223 I N 5.822 126.442 120.570 0.083 0.000 2.436 223 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 223 I C -0.730 175.551 176.117 0.274 0.000 1.010 223 I CA -0.820 60.526 61.300 0.077 0.000 1.098 223 I CB 1.780 39.639 38.000 -0.236 0.000 1.266 223 I HN 0.406 nan 8.210 nan 0.000 0.434 224 Y N 4.154 124.553 120.300 0.165 0.000 2.336 224 Y HA 0.478 5.028 4.550 -0.000 0.000 0.331 224 Y C 0.797 176.946 175.900 0.414 0.000 1.211 224 Y CA -0.161 58.071 58.100 0.221 0.000 1.346 224 Y CB 1.353 39.916 38.460 0.171 0.000 1.271 224 Y HN 0.568 nan 8.280 nan 0.000 0.538 225 G N 4.569 113.323 108.800 -0.076 0.000 2.348 225 G HA2 0.498 4.458 3.960 -0.000 0.000 0.312 225 G HA3 0.498 4.458 3.960 -0.000 0.000 0.312 225 G C -1.946 173.037 174.900 0.137 0.000 1.126 225 G CA -0.321 44.819 45.100 0.066 0.000 0.865 225 G HN 0.759 nan 8.290 nan 0.000 0.474 226 Y N -1.770 118.535 120.300 0.008 0.000 2.814 226 Y HA 0.457 5.007 4.550 -0.000 0.000 0.348 226 Y C -0.286 175.641 175.900 0.045 0.000 1.245 226 Y CA -1.609 56.506 58.100 0.026 0.000 1.086 226 Y CB 0.641 39.172 38.460 0.118 0.000 1.373 226 Y HN 0.466 nan 8.280 nan 0.000 0.451 227 Q N 1.747 121.630 119.800 0.139 0.000 2.330 227 Q HA 0.096 4.436 4.340 -0.000 0.000 0.279 227 Q C -0.625 175.377 176.000 0.003 0.000 1.024 227 Q CA 1.250 57.082 55.803 0.048 0.000 0.900 227 Q CB 0.106 28.895 28.738 0.085 0.000 1.221 227 Q HN 0.752 nan 8.270 nan 0.000 0.396 228 D N 1.075 121.435 120.400 -0.067 0.000 2.981 228 D HA -0.136 4.504 4.640 -0.000 0.000 0.223 228 D C -0.737 175.443 176.300 -0.199 0.000 1.151 228 D CA 1.022 54.979 54.000 -0.071 0.000 0.827 228 D CB -0.852 39.963 40.800 0.025 0.000 1.101 228 D HN 0.730 nan 8.370 nan 0.000 0.426 229 D N 0.402 120.542 120.400 -0.433 0.000 2.458 229 D HA 0.244 4.884 4.640 -0.000 0.000 0.243 229 D C -2.431 173.662 176.300 -0.345 0.000 1.146 229 D CA -0.978 52.610 54.000 -0.687 0.000 0.877 229 D CB 0.482 40.793 40.800 -0.814 0.000 1.176 229 D HN 0.058 nan 8.370 nan 0.000 0.461 230 P HA 0.183 nan 4.420 nan 0.000 0.282 230 P C 0.469 177.575 177.300 -0.323 0.000 1.249 230 P CA -0.501 62.311 63.100 -0.480 0.000 0.806 230 P CB 1.148 32.154 31.700 -1.156 0.000 0.984 231 E N 1.604 121.676 120.200 -0.213 0.000 2.106 231 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 231 E C 1.338 178.001 176.600 0.104 0.000 0.984 231 E CA 1.022 57.416 56.400 -0.011 0.000 0.806 231 E CB -0.404 29.279 29.700 -0.028 0.000 0.750 231 E HN 0.569 nan 8.360 nan 0.000 0.458 232 Y N -0.720 119.660 120.300 0.133 0.000 2.365 232 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 232 Y C 1.891 177.857 175.900 0.109 0.000 1.162 232 Y CA 0.659 58.825 58.100 0.110 0.000 1.260 232 Y CB -0.651 37.855 38.460 0.076 0.000 0.976 232 Y HN 0.029 nan 8.280 nan 0.000 0.548 233 M N -0.434 119.255 119.600 0.149 0.000 2.159 233 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 233 M C 1.676 177.952 176.300 -0.041 0.000 1.063 233 M CA 1.530 56.864 55.300 0.057 0.000 1.110 233 M CB -1.239 31.302 32.600 -0.099 0.000 1.374 233 M HN 0.435 nan 8.290 nan 0.000 0.411 234 Y N 0.930 121.259 120.300 0.048 0.000 2.200 234 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 234 Y C 2.323 178.262 175.900 0.065 0.000 1.137 234 Y CA 1.082 59.205 58.100 0.040 0.000 1.163 234 Y CB -0.796 37.658 38.460 -0.009 0.000 0.988 234 Y HN 0.308 nan 8.280 nan 0.000 0.518 235 D N -0.016 120.524 120.400 0.234 0.000 2.149 235 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 235 D C 2.242 178.636 176.300 0.155 0.000 0.990 235 D CA 1.367 55.469 54.000 0.169 0.000 0.839 235 D CB -0.373 40.526 40.800 0.165 0.000 0.948 235 D HN 0.382 nan 8.370 nan 0.000 0.460 236 A N 0.895 123.819 122.820 0.174 0.000 1.858 236 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 236 A C 2.507 180.221 177.584 0.217 0.000 1.190 236 A CA 1.843 53.998 52.037 0.196 0.000 0.617 236 A CB -0.695 18.402 19.000 0.162 0.000 0.827 236 A HN 0.142 nan 8.150 nan 0.000 0.443 237 S N -0.358 115.421 115.700 0.132 0.000 2.400 237 S HA -0.123 4.347 4.470 -0.000 0.000 0.232 237 S C 1.771 176.454 174.600 0.139 0.000 1.025 237 S CA 1.531 59.801 58.200 0.117 0.000 0.993 237 S CB -0.502 62.734 63.200 0.059 0.000 0.808 237 S HN 0.519 nan 8.310 nan 0.000 0.478 238 I N 1.135 121.781 120.570 0.127 0.000 2.193 238 I HA -0.129 4.041 4.170 -0.000 0.000 0.240 238 I C 2.404 178.563 176.117 0.070 0.000 1.084 238 I CA 1.026 62.384 61.300 0.096 0.000 1.365 238 I CB -0.266 37.786 38.000 0.087 0.000 1.064 238 I HN 0.176 nan 8.210 nan 0.000 0.410 239 K N 0.139 120.575 120.400 0.060 0.000 2.362 239 K HA -0.216 4.104 4.320 -0.000 0.000 0.202 239 K C 1.447 177.942 176.600 -0.175 0.000 1.045 239 K CA 1.408 57.668 56.287 -0.045 0.000 0.936 239 K CB -0.053 32.417 32.500 -0.049 0.000 0.747 239 K HN 0.484 nan 8.250 nan 0.000 0.467 240 H N -1.492 117.599 119.070 0.035 0.000 2.672 240 H HA 0.125 4.681 4.556 -0.000 0.000 0.277 240 H C 0.581 175.927 175.328 0.031 0.000 1.074 240 H CA 0.619 56.685 56.048 0.031 0.000 1.173 240 H CB 1.134 30.914 29.762 0.030 0.000 1.558 240 H HN 0.434 nan 8.280 nan 0.000 0.539 241 G N 1.753 110.613 108.800 0.099 0.000 2.225 241 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 241 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 241 G C 0.296 175.244 174.900 0.081 0.000 1.060 241 G CA 0.398 45.541 45.100 0.072 0.000 0.833 241 G HN 0.218 nan 8.290 nan 0.000 0.498 242 V N -0.020 119.950 119.914 0.092 0.000 2.843 242 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 242 V C 1.480 177.616 176.094 0.070 0.000 1.065 242 V CA 0.422 62.770 62.300 0.081 0.000 1.116 242 V CB 1.446 33.318 31.823 0.083 0.000 0.968 242 V HN 0.317 nan 8.190 nan 0.000 0.487 243 K N 2.596 123.036 120.400 0.067 0.000 2.308 243 K HA 0.287 4.607 4.320 -0.000 0.000 0.197 243 K C 0.541 177.183 176.600 0.070 0.000 1.049 243 K CA 0.683 57.008 56.287 0.064 0.000 0.991 243 K CB 0.561 33.097 32.500 0.060 0.000 0.836 243 K HN 0.772 nan 8.250 nan 0.000 0.500 244 G N 0.416 109.261 108.800 0.075 0.000 2.659 244 G HA2 0.670 4.630 3.960 -0.000 0.000 0.296 244 G HA3 0.670 4.630 3.960 -0.000 0.000 0.296 244 G C -1.343 173.608 174.900 0.084 0.000 1.369 244 G CA -0.573 44.576 45.100 0.083 0.000 0.937 244 G HN -0.019 nan 8.290 nan 0.000 0.485 245 I N 0.902 121.526 120.570 0.091 0.000 2.498 245 I HA 0.355 4.524 4.170 -0.000 0.000 0.290 245 I C -0.441 175.744 176.117 0.113 0.000 1.032 245 I CA -1.058 60.300 61.300 0.097 0.000 1.073 245 I CB 2.514 40.581 38.000 0.111 0.000 1.251 245 I HN 0.133 nan 8.210 nan 0.000 0.426 246 V N 6.179 126.162 119.914 0.116 0.000 2.407 246 V HA 0.178 4.298 4.120 -0.000 0.000 0.278 246 V C -0.711 175.491 176.094 0.180 0.000 1.037 246 V CA -0.620 61.757 62.300 0.129 0.000 0.900 246 V CB 1.170 33.062 31.823 0.115 0.000 0.983 246 V HN 0.465 nan 8.190 nan 0.000 0.459 247 Y N 4.885 125.217 120.300 0.053 0.000 2.383 247 Y HA 0.580 5.130 4.550 -0.000 0.000 0.344 247 Y C 0.540 176.462 175.900 0.037 0.000 0.986 247 Y CA -1.514 56.625 58.100 0.064 0.000 1.175 247 Y CB 0.951 39.464 38.460 0.088 0.000 1.152 247 Y HN 0.671 nan 8.280 nan 0.000 0.511 248 A N 6.336 129.029 122.820 -0.211 0.000 3.037 248 A HA 0.464 4.784 4.320 -0.000 0.000 0.272 248 A C 0.878 178.000 177.584 -0.770 0.000 1.723 248 A CA 0.144 51.994 52.037 -0.311 0.000 1.413 248 A CB -1.318 17.693 19.000 0.018 0.000 1.112 248 A HN 1.002 nan 8.150 nan 0.000 0.606 249 G N 0.748 108.894 108.800 -1.090 0.000 2.636 249 G HA2 0.423 4.383 3.960 -0.000 0.000 0.246 249 G HA3 0.423 4.383 3.960 -0.000 0.000 0.246 249 G C 0.207 174.769 174.900 -0.564 0.000 1.216 249 G CA -0.650 43.644 45.100 -1.344 0.000 0.854 249 G HN 0.602 nan 8.290 nan 0.000 0.572 250 M N 1.510 120.926 119.600 -0.307 0.000 2.200 250 M HA 0.345 4.825 4.480 -0.000 0.000 0.355 250 M C 1.390 177.631 176.300 -0.098 0.000 1.283 250 M CA 1.115 56.322 55.300 -0.155 0.000 1.124 250 M CB 0.685 33.255 32.600 -0.050 0.000 1.625 250 M HN 1.054 nan 8.290 nan 0.000 0.463 251 G N 2.384 111.133 108.800 -0.085 0.000 2.614 251 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.303 251 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.303 251 G C 0.285 175.147 174.900 -0.063 0.000 1.270 251 G CA 0.129 45.196 45.100 -0.056 0.000 0.988 251 G HN 1.089 nan 8.290 nan 0.000 0.551 252 A N 0.751 123.550 122.820 -0.034 0.000 2.958 252 A HA 0.596 4.915 4.320 -0.000 0.000 0.247 252 A C 2.058 179.632 177.584 -0.018 0.000 1.679 252 A CA 1.474 53.497 52.037 -0.024 0.000 1.345 252 A CB -1.468 17.529 19.000 -0.005 0.000 1.013 252 A HN 2.837 nan 8.150 nan 0.000 0.641 253 G N -0.298 108.467 108.800 -0.058 0.000 2.153 253 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.252 253 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.252 253 G C 0.378 175.377 174.900 0.165 0.000 0.994 253 G CA 0.339 45.425 45.100 -0.024 0.000 0.698 253 G HN 0.779 nan 8.290 nan 0.000 0.521 254 S N 0.050 115.811 115.700 0.101 0.000 2.546 254 S HA 0.376 4.845 4.470 -0.000 0.000 0.290 254 S C 0.892 175.624 174.600 0.221 0.000 1.262 254 S CA 0.231 58.502 58.200 0.119 0.000 1.083 254 S CB 1.148 64.376 63.200 0.048 0.000 0.859 254 S HN 1.519 nan 8.310 nan 0.000 0.495 255 V N 2.759 122.737 119.914 0.107 0.000 2.546 255 V HA 0.645 4.765 4.120 -0.000 0.000 0.284 255 V C 0.538 176.600 176.094 -0.053 0.000 1.050 255 V CA -0.990 61.286 62.300 -0.039 0.000 0.981 255 V CB 0.993 32.690 31.823 -0.210 0.000 0.990 255 V HN 0.840 nan 8.190 nan 0.000 0.474 256 S N 3.764 119.418 115.700 -0.077 0.000 2.634 256 S HA 0.320 4.790 4.470 -0.000 0.000 0.261 256 S C 0.949 175.472 174.600 -0.129 0.000 1.271 256 S CA -0.129 58.018 58.200 -0.088 0.000 0.985 256 S CB 0.719 63.863 63.200 -0.093 0.000 0.968 256 S HN 0.816 nan 8.310 nan 0.000 0.568 257 K N 0.513 120.850 120.400 -0.106 0.000 2.034 257 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 257 K C 2.447 178.956 176.600 -0.153 0.000 1.051 257 K CA 1.991 58.211 56.287 -0.111 0.000 0.931 257 K CB -0.325 32.126 32.500 -0.083 0.000 0.715 257 K HN 0.486 nan 8.250 nan 0.000 0.446 258 R N -0.195 120.212 120.500 -0.156 0.000 2.091 258 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 258 R C 2.332 178.444 176.300 -0.313 0.000 1.136 258 R CA 1.625 57.613 56.100 -0.188 0.000 0.959 258 R CB -0.906 29.299 30.300 -0.158 0.000 0.856 258 R HN 0.428 nan 8.270 nan 0.000 0.437 259 G N 0.193 108.788 108.800 -0.342 0.000 2.434 259 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.214 259 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.214 259 G C 1.199 175.740 174.900 -0.597 0.000 1.202 259 G CA 0.777 45.536 45.100 -0.569 0.000 0.788 259 G HN 0.297 nan 8.290 nan 0.000 0.539 260 D N 0.996 121.169 120.400 -0.379 0.000 2.157 260 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 260 D C 2.718 178.844 176.300 -0.289 0.000 1.004 260 D CA 1.668 55.497 54.000 -0.286 0.000 0.854 260 D CB -0.167 40.523 40.800 -0.184 0.000 0.936 260 D HN 0.250 nan 8.370 nan 0.000 0.446 261 A N 0.286 122.938 122.820 -0.280 0.000 1.930 261 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 261 A C 2.363 179.761 177.584 -0.310 0.000 1.175 261 A CA 2.013 53.910 52.037 -0.234 0.000 0.627 261 A CB -0.853 18.044 19.000 -0.171 0.000 0.815 261 A HN 0.374 nan 8.150 nan 0.000 0.443 262 G N 0.147 108.613 108.800 -0.556 0.000 2.394 262 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 262 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 262 G C 1.453 175.951 174.900 -0.670 0.000 1.176 262 G CA 0.991 45.610 45.100 -0.801 0.000 0.786 262 G HN 0.353 nan 8.290 nan 0.000 0.533 263 I N 0.860 120.985 120.570 -0.741 0.000 2.151 263 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 263 I C 2.853 178.872 176.117 -0.162 0.000 1.080 263 I CA 1.308 62.426 61.300 -0.304 0.000 1.339 263 I CB -0.844 36.987 38.000 -0.281 0.000 1.039 263 I HN 0.196 nan 8.210 nan 0.000 0.409 264 R N 0.778 121.165 120.500 -0.187 0.000 2.120 264 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 264 R C 2.275 178.532 176.300 -0.072 0.000 1.123 264 R CA 0.982 57.015 56.100 -0.111 0.000 0.975 264 R CB -0.175 30.058 30.300 -0.112 0.000 0.866 264 R HN 0.444 nan 8.270 nan 0.000 0.446 265 K N 0.320 120.675 120.400 -0.076 0.000 2.057 265 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 265 K C 2.154 178.757 176.600 0.005 0.000 1.050 265 K CA 1.280 57.551 56.287 -0.028 0.000 0.935 265 K CB -0.095 32.396 32.500 -0.015 0.000 0.715 265 K HN 0.115 nan 8.250 nan 0.000 0.439 266 A N 1.791 124.624 122.820 0.021 0.000 1.902 266 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 266 A C 1.880 179.484 177.584 0.032 0.000 1.181 266 A CA 1.492 53.561 52.037 0.055 0.000 0.623 266 A CB -0.374 18.689 19.000 0.105 0.000 0.818 266 A HN 0.299 nan 8.150 nan 0.000 0.443 267 E N -0.242 119.964 120.200 0.010 0.000 2.110 267 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 267 E C 2.264 178.866 176.600 0.003 0.000 0.988 267 E CA 1.063 57.465 56.400 0.004 0.000 0.804 267 E CB -0.193 29.499 29.700 -0.013 0.000 0.745 267 E HN 0.544 nan 8.360 nan 0.000 0.458 268 S N 0.824 116.523 115.700 -0.002 0.000 2.359 268 S HA -0.134 4.335 4.470 -0.000 0.000 0.223 268 S C 1.510 176.115 174.600 0.009 0.000 1.039 268 S CA 1.220 59.420 58.200 0.000 0.000 1.042 268 S CB -0.023 63.175 63.200 -0.003 0.000 0.915 268 S HN 0.127 nan 8.310 nan 0.000 0.439 269 K N 0.617 121.026 120.400 0.016 0.000 2.522 269 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 269 K C 1.166 177.781 176.600 0.025 0.000 1.026 269 K CA 0.665 56.965 56.287 0.021 0.000 1.119 269 K CB -0.496 32.020 32.500 0.027 0.000 0.856 269 K HN 0.505 nan 8.250 nan 0.000 0.513 270 G N 1.594 110.408 108.800 0.023 0.000 2.143 270 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.249 270 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.249 270 G C 0.099 175.020 174.900 0.035 0.000 0.981 270 G CA -0.208 44.908 45.100 0.026 0.000 0.665 270 G HN 0.338 nan 8.290 nan 0.000 0.528 271 I N 1.187 121.782 120.570 0.041 0.000 2.441 271 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 271 I C 1.026 177.172 176.117 0.050 0.000 1.049 271 I CA -0.751 60.581 61.300 0.053 0.000 1.381 271 I CB 1.359 39.398 38.000 0.065 0.000 1.409 271 I HN -0.102 nan 8.210 nan 0.000 0.523 272 V N 7.542 127.489 119.914 0.056 0.000 2.555 272 V HA 0.175 4.295 4.120 -0.000 0.000 0.286 272 V C 0.203 176.329 176.094 0.053 0.000 1.044 272 V CA -0.391 61.940 62.300 0.051 0.000 1.026 272 V CB 1.259 33.121 31.823 0.066 0.000 0.981 272 V HN 0.412 nan 8.190 nan 0.000 0.480 273 V N 5.466 125.398 119.914 0.030 0.000 2.495 273 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 273 V C -0.288 175.796 176.094 -0.016 0.000 1.031 273 V CA -0.618 61.704 62.300 0.036 0.000 0.871 273 V CB 1.854 33.704 31.823 0.044 0.000 0.988 273 V HN 0.582 nan 8.190 nan 0.000 0.432 274 V N 4.908 124.812 119.914 -0.017 0.000 2.487 274 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 274 V C 0.122 176.209 176.094 -0.013 0.000 1.028 274 V CA -0.839 61.381 62.300 -0.133 0.000 0.860 274 V CB 1.805 33.432 31.823 -0.327 0.000 0.991 274 V HN 0.803 nan 8.190 nan 0.000 0.427 275 R N 2.643 123.137 120.500 -0.010 0.000 2.220 275 R HA 0.446 4.786 4.340 -0.000 0.000 0.340 275 R C 0.307 176.600 176.300 -0.011 0.000 1.076 275 R CA 0.029 56.188 56.100 0.098 0.000 0.920 275 R CB 1.194 31.576 30.300 0.136 0.000 1.062 275 R HN 0.760 nan 8.270 nan 0.000 0.469 276 S N 1.236 116.913 115.700 -0.037 0.000 2.505 276 S HA 0.467 4.937 4.470 -0.000 0.000 0.273 276 S C -0.388 174.130 174.600 -0.137 0.000 1.123 276 S CA -0.467 57.700 58.200 -0.056 0.000 1.006 276 S CB 1.359 64.551 63.200 -0.012 0.000 1.243 276 S HN 0.447 nan 8.310 nan 0.000 0.498 277 S N -0.817 114.810 115.700 -0.121 0.000 2.572 277 S HA 0.378 4.848 4.470 -0.000 0.000 0.274 277 S C 0.132 174.652 174.600 -0.134 0.000 1.150 277 S CA -0.760 57.348 58.200 -0.153 0.000 0.944 277 S CB 1.021 64.170 63.200 -0.085 0.000 1.071 277 S HN 0.713 nan 8.310 nan 0.000 0.479 278 R N 2.428 122.806 120.500 -0.203 0.000 2.313 278 R HA 0.135 4.475 4.340 -0.000 0.000 0.199 278 R C 1.040 177.316 176.300 -0.041 0.000 0.958 278 R CA 0.723 56.741 56.100 -0.137 0.000 1.047 278 R CB -0.681 29.367 30.300 -0.419 0.000 0.955 278 R HN 0.475 nan 8.270 nan 0.000 0.481 279 T N 0.161 114.680 114.554 -0.059 0.000 2.732 279 T HA 0.055 4.405 4.350 -0.000 0.000 0.261 279 T C 1.427 176.118 174.700 -0.015 0.000 1.040 279 T CA 1.997 64.076 62.100 -0.035 0.000 1.145 279 T CB -0.137 68.705 68.868 -0.044 0.000 0.866 279 T HN 0.691 nan 8.240 nan 0.000 0.427 280 G N 0.516 109.308 108.800 -0.013 0.000 2.260 280 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.179 280 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.179 280 G C 0.189 175.083 174.900 -0.010 0.000 1.002 280 G CA 0.289 45.385 45.100 -0.008 0.000 0.677 280 G HN 1.245 nan 8.290 nan 0.000 0.486 281 S N -1.327 114.365 115.700 -0.013 0.000 2.586 281 S HA 0.868 5.338 4.470 -0.000 0.000 0.277 281 S C 0.198 174.791 174.600 -0.011 0.000 1.131 281 S CA 0.704 58.896 58.200 -0.013 0.000 0.848 281 S CB 1.681 64.865 63.200 -0.028 0.000 1.091 281 S HN 2.535 nan 8.310 nan 0.000 0.453 282 G N 0.361 109.158 108.800 -0.005 0.000 2.592 282 G HA2 0.204 4.164 3.960 -0.000 0.000 0.684 282 G HA3 0.204 4.164 3.960 -0.000 0.000 0.684 282 G C -1.402 173.510 174.900 0.020 0.000 1.291 282 G CA -0.473 44.625 45.100 -0.002 0.000 0.891 282 G HN 1.210 nan 8.290 nan 0.000 0.544 283 I N 0.153 120.737 120.570 0.024 0.000 2.342 283 I HA 0.423 4.592 4.170 -0.000 0.000 0.291 283 I C 0.803 176.942 176.117 0.038 0.000 1.010 283 I CA -0.441 60.888 61.300 0.047 0.000 1.308 283 I CB 1.684 39.714 38.000 0.050 0.000 1.400 283 I HN 0.426 nan 8.210 nan 0.000 0.488 284 V N 9.687 129.630 119.914 0.048 0.000 2.353 284 V HA 0.291 4.411 4.120 -0.000 0.000 0.264 284 V C -1.963 174.166 176.094 0.059 0.000 1.049 284 V CA -1.336 60.985 62.300 0.035 0.000 0.896 284 V CB 0.445 32.278 31.823 0.017 0.000 1.025 284 V HN 0.609 nan 8.190 nan 0.000 0.475 285 P HA 0.353 nan 4.420 nan 0.000 0.282 285 P C -2.680 174.654 177.300 0.057 0.000 1.249 285 P CA -2.225 60.911 63.100 0.060 0.000 0.806 285 P CB 0.449 32.171 31.700 0.036 0.000 0.984 286 P HA 0.051 nan 4.420 nan 0.000 0.262 286 P C -0.653 176.666 177.300 0.032 0.000 1.182 286 P CA 0.827 63.963 63.100 0.059 0.000 0.761 286 P CB 0.095 31.840 31.700 0.076 0.000 0.795 287 D N 1.921 122.333 120.400 0.021 0.000 2.575 287 D HA 0.388 5.028 4.640 -0.000 0.000 0.250 287 D C 0.406 176.708 176.300 0.004 0.000 1.279 287 D CA -0.785 53.221 54.000 0.011 0.000 0.925 287 D CB 1.040 41.845 40.800 0.008 0.000 1.261 287 D HN 0.191 nan 8.370 nan 0.000 0.567 288 A N 2.632 125.453 122.820 0.002 0.000 2.252 288 A HA 0.334 4.654 4.320 -0.000 0.000 0.207 288 A C 1.555 179.133 177.584 -0.010 0.000 1.194 288 A CA 0.605 52.640 52.037 -0.003 0.000 0.809 288 A CB -0.184 18.816 19.000 -0.000 0.000 0.814 288 A HN 0.541 nan 8.150 nan 0.000 0.482 289 G N -1.317 107.477 108.800 -0.011 0.000 3.233 289 G HA2 0.359 4.319 3.960 -0.000 0.000 0.234 289 G HA3 0.359 4.319 3.960 -0.000 0.000 0.234 289 G C 0.299 175.185 174.900 -0.024 0.000 1.137 289 G CA -0.132 44.958 45.100 -0.017 0.000 0.763 289 G HN 0.504 nan 8.290 nan 0.000 0.549 290 Q N 0.129 119.915 119.800 -0.023 0.000 2.359 290 Q HA 0.357 4.697 4.340 -0.000 0.000 0.274 290 Q C -2.737 173.241 176.000 -0.037 0.000 1.074 290 Q CA -1.810 53.973 55.803 -0.033 0.000 0.810 290 Q CB 3.154 31.881 28.738 -0.018 0.000 1.342 290 Q HN 0.022 nan 8.270 nan 0.000 0.427 291 P HA 0.386 nan 4.420 nan 0.000 0.278 291 P C -0.096 177.174 177.300 -0.050 0.000 1.266 291 P CA 0.158 63.223 63.100 -0.060 0.000 0.807 291 P CB 0.494 32.141 31.700 -0.089 0.000 1.094 292 G N -0.986 107.788 108.800 -0.044 0.000 2.846 292 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.660 292 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.660 292 G C -0.593 174.277 174.900 -0.051 0.000 1.464 292 G CA -0.452 44.626 45.100 -0.038 0.000 0.891 292 G HN 0.533 nan 8.290 nan 0.000 0.552 293 L N -1.088 120.083 121.223 -0.087 0.000 2.657 293 L HA 0.811 5.151 4.340 -0.000 0.000 0.240 293 L C 0.881 177.646 176.870 -0.176 0.000 1.151 293 L CA -1.145 53.614 54.840 -0.134 0.000 0.831 293 L CB 0.731 42.673 42.059 -0.194 0.000 1.539 293 L HN 0.536 nan 8.230 nan 0.000 0.511 294 V N -0.761 119.007 119.914 -0.244 0.000 2.735 294 V HA 0.470 4.589 4.120 -0.000 0.000 0.310 294 V C 0.377 176.290 176.094 -0.301 0.000 1.061 294 V CA -0.212 61.980 62.300 -0.179 0.000 0.913 294 V CB 1.824 33.620 31.823 -0.046 0.000 1.005 294 V HN 0.811 nan 8.190 nan 0.000 0.428 295 A N 2.524 125.250 122.820 -0.157 0.000 2.308 295 A HA 0.238 4.558 4.320 -0.000 0.000 0.217 295 A C 0.976 178.672 177.584 0.187 0.000 1.216 295 A CA 0.861 52.865 52.037 -0.054 0.000 0.864 295 A CB -0.396 18.612 19.000 0.012 0.000 0.902 295 A HN 1.099 nan 8.150 nan 0.000 0.499 296 D N -0.601 119.890 120.400 0.151 0.000 3.639 296 D HA -0.236 4.404 4.640 -0.000 0.000 0.162 296 D C 0.790 177.190 176.300 0.168 0.000 1.054 296 D CA 2.381 56.521 54.000 0.234 0.000 1.085 296 D CB -1.265 39.741 40.800 0.343 0.000 0.547 296 D HN 0.679 nan 8.370 nan 0.000 0.595 297 S N 0.523 116.329 115.700 0.177 0.000 2.537 297 S HA 0.494 4.963 4.470 -0.000 0.000 0.246 297 S C 0.543 175.214 174.600 0.119 0.000 1.036 297 S CA -0.516 57.762 58.200 0.130 0.000 1.041 297 S CB -0.247 63.030 63.200 0.128 0.000 0.799 297 S HN 0.333 nan 8.310 nan 0.000 0.456 298 L N 3.090 124.386 121.223 0.123 0.000 2.292 298 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 298 L C 0.743 177.639 176.870 0.044 0.000 1.065 298 L CA -0.561 54.312 54.840 0.055 0.000 0.806 298 L CB 1.479 43.594 42.059 0.093 0.000 1.175 298 L HN 0.409 nan 8.230 nan 0.000 0.431 299 S N 2.817 118.513 115.700 -0.007 0.000 2.576 299 S HA 0.154 4.623 4.470 -0.000 0.000 0.272 299 S C -1.845 172.771 174.600 0.028 0.000 1.352 299 S CA -1.025 57.179 58.200 0.005 0.000 1.021 299 S CB 0.537 63.732 63.200 -0.008 0.000 0.887 299 S HN 0.425 nan 8.310 nan 0.000 0.542 300 P HA -0.175 nan 4.420 nan 0.000 0.216 300 P C 1.714 179.053 177.300 0.064 0.000 1.157 300 P CA 2.191 65.324 63.100 0.054 0.000 0.880 300 P CB -0.382 31.352 31.700 0.057 0.000 0.791 301 A N -0.036 122.812 122.820 0.047 0.000 1.892 301 A HA -0.282 4.037 4.320 -0.000 0.000 0.218 301 A C 2.144 179.756 177.584 0.046 0.000 1.188 301 A CA 2.343 54.408 52.037 0.047 0.000 0.631 301 A CB -1.181 17.840 19.000 0.035 0.000 0.822 301 A HN 0.195 nan 8.150 nan 0.000 0.447 302 K N -0.516 119.879 120.400 -0.008 0.000 2.076 302 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 302 K C 2.334 178.947 176.600 0.021 0.000 1.051 302 K CA 1.144 57.381 56.287 -0.083 0.000 0.949 302 K CB -0.193 32.051 32.500 -0.426 0.000 0.726 302 K HN 0.411 nan 8.250 nan 0.000 0.443 303 S N 1.243 116.999 115.700 0.092 0.000 2.387 303 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 303 S C 1.890 176.632 174.600 0.236 0.000 1.035 303 S CA 1.236 59.610 58.200 0.290 0.000 1.014 303 S CB -0.196 63.200 63.200 0.327 0.000 0.836 303 S HN 0.299 nan 8.310 nan 0.000 0.466 304 R N 0.596 121.184 120.500 0.147 0.000 2.075 304 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 304 R C 1.968 178.317 176.300 0.082 0.000 1.126 304 R CA 1.187 57.359 56.100 0.119 0.000 0.963 304 R CB -0.232 30.126 30.300 0.096 0.000 0.858 304 R HN 0.295 nan 8.270 nan 0.000 0.435 305 I N 1.095 121.712 120.570 0.078 0.000 2.142 305 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 305 I C 2.401 178.404 176.117 -0.190 0.000 1.078 305 I CA 0.937 62.241 61.300 0.006 0.000 1.343 305 I CB -1.200 36.867 38.000 0.112 0.000 1.046 305 I HN 0.266 nan 8.210 nan 0.000 0.405 306 L N 0.733 121.849 121.223 -0.178 0.000 2.017 306 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 306 L C 2.377 179.035 176.870 -0.352 0.000 1.073 306 L CA 1.592 56.142 54.840 -0.482 0.000 0.745 306 L CB -0.893 40.807 42.059 -0.599 0.000 0.894 306 L HN 0.149 nan 8.230 nan 0.000 0.432 307 L N -0.572 120.628 121.223 -0.039 0.000 2.013 307 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 307 L C 2.524 179.413 176.870 0.032 0.000 1.073 307 L CA 2.448 57.376 54.840 0.146 0.000 0.753 307 L CB -0.776 41.446 42.059 0.272 0.000 0.890 307 L HN 0.474 nan 8.230 nan 0.000 0.432 308 M N -1.381 118.208 119.600 -0.018 0.000 2.073 308 M HA -0.293 4.187 4.480 -0.000 0.000 0.258 308 M C 2.195 178.435 176.300 -0.099 0.000 1.070 308 M CA 2.229 57.510 55.300 -0.032 0.000 1.103 308 M CB -0.233 32.352 32.600 -0.025 0.000 1.321 308 M HN 0.354 nan 8.290 nan 0.000 0.405 309 L N -0.590 120.463 121.223 -0.284 0.000 2.141 309 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 309 L C 2.582 179.356 176.870 -0.159 0.000 1.094 309 L CA 0.968 55.580 54.840 -0.379 0.000 0.763 309 L CB -0.685 40.864 42.059 -0.850 0.000 0.908 309 L HN 0.385 nan 8.230 nan 0.000 0.437 310 A N 0.020 122.764 122.820 -0.127 0.000 1.877 310 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 310 A C 2.149 179.872 177.584 0.232 0.000 1.186 310 A CA 1.443 53.633 52.037 0.255 0.000 0.620 310 A CB -0.745 18.449 19.000 0.324 0.000 0.822 310 A HN 0.377 nan 8.150 nan 0.000 0.443 311 L N 0.427 121.728 121.223 0.129 0.000 2.456 311 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 311 L C 2.608 179.530 176.870 0.087 0.000 1.148 311 L CA 1.363 56.268 54.840 0.108 0.000 0.825 311 L CB -0.592 41.517 42.059 0.084 0.000 0.937 311 L HN 0.663 nan 8.230 nan 0.000 0.450 312 T N -4.174 110.429 114.554 0.082 0.000 3.085 312 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 312 T C 1.661 176.407 174.700 0.077 0.000 1.127 312 T CA 0.670 62.811 62.100 0.069 0.000 1.103 312 T CB 0.084 68.985 68.868 0.054 0.000 0.921 312 T HN 0.306 nan 8.240 nan 0.000 0.510 313 K N -0.460 120.007 120.400 0.111 0.000 2.424 313 K HA 0.247 4.567 4.320 -0.000 0.000 0.198 313 K C 0.445 177.101 176.600 0.093 0.000 1.190 313 K CA 0.309 56.653 56.287 0.096 0.000 0.935 313 K CB 1.125 33.692 32.500 0.113 0.000 1.087 313 K HN 0.293 nan 8.250 nan 0.000 0.524 314 T N -0.588 114.036 114.554 0.117 0.000 2.830 314 T HA 0.126 4.476 4.350 -0.000 0.000 0.322 314 T C -0.463 174.286 174.700 0.082 0.000 1.501 314 T CA -0.523 61.628 62.100 0.084 0.000 1.036 314 T CB 1.758 70.668 68.868 0.070 0.000 1.379 314 T HN 0.126 nan 8.240 nan 0.000 0.493 315 T N -0.082 114.504 114.554 0.054 0.000 3.084 315 T HA 0.324 4.674 4.350 -0.000 0.000 0.270 315 T C 0.552 175.272 174.700 0.034 0.000 1.008 315 T CA -0.444 61.686 62.100 0.050 0.000 0.900 315 T CB -0.178 68.715 68.868 0.041 0.000 1.084 315 T HN 0.498 nan 8.240 nan 0.000 0.538 316 N N 3.052 121.764 118.700 0.019 0.000 2.452 316 N HA 0.106 4.846 4.740 -0.000 0.000 0.266 316 N C -1.860 173.648 175.510 -0.003 0.000 1.209 316 N CA -1.339 51.710 53.050 -0.001 0.000 0.929 316 N CB 1.716 40.189 38.487 -0.023 0.000 1.063 316 N HN 0.016 nan 8.380 nan 0.000 0.472 317 P HA -0.087 nan 4.420 nan 0.000 0.216 317 P C 0.720 178.012 177.300 -0.014 0.000 1.150 317 P CA 1.210 64.309 63.100 -0.001 0.000 0.837 317 P CB 0.234 31.931 31.700 -0.004 0.000 0.786 318 A N -0.794 122.013 122.820 -0.023 0.000 1.929 318 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 318 A C 2.251 179.795 177.584 -0.066 0.000 1.176 318 A CA 1.333 53.354 52.037 -0.027 0.000 0.628 318 A CB -1.521 17.468 19.000 -0.018 0.000 0.816 318 A HN 0.023 nan 8.150 nan 0.000 0.444 319 V N 0.132 119.974 119.914 -0.120 0.000 2.427 319 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 319 V C 2.352 178.175 176.094 -0.452 0.000 1.051 319 V CA 1.907 64.035 62.300 -0.288 0.000 1.048 319 V CB -0.660 30.996 31.823 -0.280 0.000 0.666 319 V HN 0.557 nan 8.190 nan 0.000 0.456 320 I N -0.289 120.179 120.570 -0.171 0.000 2.286 320 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 320 I C 2.630 178.880 176.117 0.223 0.000 1.104 320 I CA 1.235 62.583 61.300 0.079 0.000 1.397 320 I CB -0.286 37.838 38.000 0.207 0.000 1.072 320 I HN 0.306 nan 8.210 nan 0.000 0.417 321 Q N 1.178 121.021 119.800 0.072 0.000 2.135 321 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 321 Q C 1.646 177.679 176.000 0.055 0.000 0.981 321 Q CA 1.893 57.709 55.803 0.021 0.000 0.856 321 Q CB -0.235 28.491 28.738 -0.020 0.000 0.902 321 Q HN 0.375 nan 8.270 nan 0.000 0.425 322 D N -1.065 119.379 120.400 0.074 0.000 2.117 322 D HA -0.168 4.471 4.640 -0.000 0.000 0.197 322 D C 1.675 178.163 176.300 0.313 0.000 0.987 322 D CA 1.212 55.304 54.000 0.153 0.000 0.829 322 D CB -0.377 40.449 40.800 0.043 0.000 0.961 322 D HN 0.468 nan 8.370 nan 0.000 0.460 323 Y N -0.492 119.971 120.300 0.272 0.000 2.114 323 Y HA -0.265 4.284 4.550 -0.000 0.000 0.282 323 Y C 2.377 178.443 175.900 0.276 0.000 1.165 323 Y CA 0.398 58.694 58.100 0.327 0.000 1.148 323 Y CB -0.328 38.266 38.460 0.224 0.000 0.972 323 Y HN -0.059 nan 8.280 nan 0.000 0.504 324 F N -0.922 119.186 119.950 0.263 0.000 2.216 324 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 324 F C 2.232 178.125 175.800 0.155 0.000 1.085 324 F CA 1.374 59.450 58.000 0.127 0.000 1.326 324 F CB -0.476 38.495 39.000 -0.048 0.000 1.027 324 F HN 0.199 nan 8.300 nan 0.000 0.497 325 H N -1.483 117.806 119.070 0.365 0.000 2.548 325 H HA 0.264 4.820 4.556 -0.000 0.000 0.268 325 H C 1.965 177.409 175.328 0.192 0.000 0.975 325 H CA 0.836 57.027 56.048 0.240 0.000 1.195 325 H CB -0.141 29.731 29.762 0.184 0.000 1.397 325 H HN 0.273 nan 8.280 nan 0.000 0.572 326 A N -0.688 122.336 122.820 0.340 0.000 2.070 326 A HA 0.185 4.505 4.320 -0.000 0.000 0.202 326 A C 0.168 177.743 177.584 -0.014 0.000 1.277 326 A CA -0.002 52.125 52.037 0.150 0.000 0.872 326 A CB 0.285 19.367 19.000 0.136 0.000 0.933 326 A HN 0.105 nan 8.150 nan 0.000 0.475 327 Y N 0.000 120.382 120.300 0.136 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.154 58.100 0.089 0.000 1.940 327 Y CB 0.000 38.473 38.460 0.021 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758