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 1nlz_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSAEDKKFLE VERALKEAAL NPLRHATEEL FGDFLKXENI TEICYNGNKV DATA SEQUENCE VWVLKNNGEW QPFDVRDRKA FSLSRLXHFA RCCASFKKKT IDNYENPILS DATA SEQUENCE SNLANGERVQ IVLSPVTVND ETISISIRIP SKTTYPHSFF EEQGFYNLLD DATA SEQUENCE NKEQAISAIK DGIAIGKNVI VCGGTGSGKT TYIKSIXEFI PKEERIISIE DATA SEQUENCE DTEEIVFKHH KNYTQLFFGG NITSADCLKS CLRXRPDRII LGELRSSEAY DATA SEQUENCE DFYNVLCSGH KGTLTTLHAG SSEEAFIRLA NXSSSNSAAR NIKFESLIEG DATA SEQUENCE FKDLIDXIVH INHHKQCDEF YIK 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.865 176.870 -0.008 0.000 1.165 6 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 6 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 7 S N 0.630 116.328 115.700 -0.004 0.000 2.407 7 S HA -0.229 4.240 4.470 -0.000 0.000 0.235 7 S C 1.868 176.479 174.600 0.017 0.000 1.036 7 S CA 1.876 60.079 58.200 0.005 0.000 1.013 7 S CB -0.099 63.104 63.200 0.005 0.000 0.820 7 S HN 0.457 nan 8.310 nan 0.000 0.476 8 A N 0.851 123.679 122.820 0.014 0.000 1.940 8 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 8 A C 1.947 179.552 177.584 0.035 0.000 1.176 8 A CA 1.872 53.921 52.037 0.021 0.000 0.631 8 A CB -0.540 18.469 19.000 0.014 0.000 0.814 8 A HN 0.756 nan 8.150 nan 0.000 0.446 9 E N -0.361 119.859 120.200 0.033 0.000 2.042 9 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 9 E C 1.299 177.956 176.600 0.094 0.000 0.974 9 E CA 0.750 57.183 56.400 0.055 0.000 0.806 9 E CB -0.281 29.432 29.700 0.021 0.000 0.769 9 E HN 0.469 nan 8.360 nan 0.000 0.451 10 D N 1.138 121.564 120.400 0.043 0.000 2.265 10 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 10 D C 1.628 178.005 176.300 0.128 0.000 0.977 10 D CA 1.037 55.074 54.000 0.061 0.000 0.871 10 D CB 0.018 40.818 40.800 -0.000 0.000 0.925 10 D HN 0.123 nan 8.370 nan 0.000 0.485 11 K N 0.627 121.081 120.400 0.090 0.000 2.029 11 K HA -0.002 4.317 4.320 -0.000 0.000 0.205 11 K C 2.097 178.752 176.600 0.092 0.000 1.042 11 K CA 0.428 56.761 56.287 0.077 0.000 0.949 11 K CB 0.152 32.679 32.500 0.045 0.000 0.740 11 K HN -0.063 nan 8.250 nan 0.000 0.442 12 K N 0.210 120.663 120.400 0.088 0.000 2.127 12 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 12 K C 2.045 178.702 176.600 0.095 0.000 1.047 12 K CA 1.648 57.980 56.287 0.076 0.000 0.927 12 K CB -0.298 32.248 32.500 0.076 0.000 0.716 12 K HN 0.101 nan 8.250 nan 0.000 0.450 13 F N 1.637 121.586 119.950 -0.002 0.000 2.075 13 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 13 F C 1.888 177.688 175.800 -0.001 0.000 1.113 13 F CA 1.389 59.388 58.000 -0.001 0.000 1.218 13 F CB -0.148 38.851 39.000 -0.002 0.000 0.984 13 F HN -0.116 nan 8.300 nan 0.000 0.472 14 L N -0.257 121.050 121.223 0.141 0.000 2.131 14 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 14 L C 2.288 179.143 176.870 -0.026 0.000 1.087 14 L CA 1.303 56.166 54.840 0.037 0.000 0.767 14 L CB -1.026 41.105 42.059 0.120 0.000 0.917 14 L HN 0.228 nan 8.230 nan 0.000 0.441 15 E N 0.520 120.721 120.200 0.001 0.000 2.485 15 E HA -0.375 3.975 4.350 -0.000 0.000 0.251 15 E C 1.962 178.546 176.600 -0.027 0.000 1.042 15 E CA 3.324 59.719 56.400 -0.008 0.000 1.158 15 E CB -0.258 29.440 29.700 -0.004 0.000 1.065 15 E HN 0.246 nan 8.360 nan 0.000 0.502 16 V N 0.822 120.706 119.914 -0.050 0.000 2.233 16 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 16 V C 2.557 178.623 176.094 -0.046 0.000 1.050 16 V CA 2.534 64.805 62.300 -0.049 0.000 1.010 16 V CB -0.948 30.836 31.823 -0.065 0.000 0.637 16 V HN 0.477 nan 8.190 nan 0.000 0.444 17 E N 0.433 120.591 120.200 -0.070 0.000 2.086 17 E HA -0.323 4.027 4.350 -0.000 0.000 0.205 17 E C 2.433 179.019 176.600 -0.024 0.000 1.027 17 E CA 2.140 58.508 56.400 -0.055 0.000 0.830 17 E CB -0.177 29.475 29.700 -0.081 0.000 0.751 17 E HN 0.521 nan 8.360 nan 0.000 0.456 18 R N 0.024 120.514 120.500 -0.016 0.000 2.096 18 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 18 R C 2.522 178.821 176.300 -0.002 0.000 1.139 18 R CA 1.287 57.386 56.100 -0.002 0.000 0.952 18 R CB -0.494 29.809 30.300 0.004 0.000 0.854 18 R HN 0.277 nan 8.270 nan 0.000 0.436 19 A N 1.523 124.340 122.820 -0.006 0.000 1.859 19 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 19 A C 2.223 179.808 177.584 0.000 0.000 1.198 19 A CA 1.440 53.476 52.037 -0.003 0.000 0.629 19 A CB -0.799 18.197 19.000 -0.006 0.000 0.830 19 A HN 0.212 nan 8.150 nan 0.000 0.446 20 L N -0.841 120.379 121.223 -0.004 0.000 2.129 20 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 20 L C 2.559 179.437 176.870 0.012 0.000 1.087 20 L CA 1.475 56.316 54.840 0.002 0.000 0.757 20 L CB -0.567 41.488 42.059 -0.006 0.000 0.896 20 L HN 0.316 nan 8.230 nan 0.000 0.434 21 K N 0.122 120.530 120.400 0.013 0.000 2.031 21 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 21 K C 1.901 178.514 176.600 0.022 0.000 1.049 21 K CA 1.103 57.406 56.287 0.026 0.000 0.939 21 K CB -0.339 32.176 32.500 0.025 0.000 0.717 21 K HN 0.344 nan 8.250 nan 0.000 0.438 22 E N 0.782 120.988 120.200 0.010 0.000 2.209 22 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 22 E C 1.756 178.362 176.600 0.010 0.000 0.993 22 E CA 0.915 57.317 56.400 0.003 0.000 0.819 22 E CB 0.097 29.798 29.700 0.001 0.000 0.745 22 E HN 0.247 nan 8.360 nan 0.000 0.477 23 A N 1.336 124.166 122.820 0.017 0.000 1.841 23 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 23 A C 2.451 180.051 177.584 0.027 0.000 1.195 23 A CA 1.678 53.728 52.037 0.022 0.000 0.611 23 A CB -0.906 18.105 19.000 0.018 0.000 0.835 23 A HN 0.381 nan 8.150 nan 0.000 0.443 24 A N -0.418 122.422 122.820 0.032 0.000 1.948 24 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 24 A C 2.139 179.740 177.584 0.029 0.000 1.177 24 A CA 1.679 53.744 52.037 0.047 0.000 0.636 24 A CB -0.614 18.431 19.000 0.074 0.000 0.815 24 A HN 0.487 nan 8.150 nan 0.000 0.449 25 L N -0.940 120.280 121.223 -0.005 0.000 2.240 25 L HA -0.114 4.225 4.340 -0.000 0.000 0.211 25 L C 2.258 179.089 176.870 -0.065 0.000 1.106 25 L CA 0.719 55.501 54.840 -0.097 0.000 0.793 25 L CB -0.637 41.343 42.059 -0.132 0.000 0.927 25 L HN 0.507 nan 8.230 nan 0.000 0.446 26 N N 0.340 119.047 118.700 0.013 0.000 2.037 26 N HA -0.211 4.529 4.740 -0.000 0.000 0.196 26 N C -0.895 174.726 175.510 0.186 0.000 1.034 26 N CA 1.675 54.796 53.050 0.119 0.000 0.861 26 N CB -0.819 37.763 38.487 0.158 0.000 1.039 26 N HN 0.216 nan 8.380 nan 0.000 0.427 27 P HA -0.181 nan 4.420 nan 0.000 0.215 27 P C 1.592 178.911 177.300 0.032 0.000 1.163 27 P CA 1.081 64.221 63.100 0.066 0.000 0.894 27 P CB -0.056 31.651 31.700 0.012 0.000 0.791 28 L N -0.647 120.545 121.223 -0.052 0.000 1.993 28 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 28 L C 2.617 179.481 176.870 -0.010 0.000 1.074 28 L CA 1.728 56.509 54.840 -0.098 0.000 0.746 28 L CB -1.017 40.880 42.059 -0.271 0.000 0.896 28 L HN -0.275 nan 8.230 nan 0.000 0.435 29 R N -1.261 119.197 120.500 -0.070 0.000 2.165 29 R HA -0.286 4.054 4.340 -0.000 0.000 0.254 29 R C 2.189 178.461 176.300 -0.047 0.000 1.153 29 R CA 2.232 58.282 56.100 -0.083 0.000 0.971 29 R CB -0.868 29.340 30.300 -0.153 0.000 0.878 29 R HN 0.568 nan 8.270 nan 0.000 0.449 30 H N -0.681 118.394 119.070 0.008 0.000 2.307 30 H HA 0.025 4.581 4.556 -0.000 0.000 0.303 30 H C 2.117 177.473 175.328 0.047 0.000 1.073 30 H CA 1.467 57.530 56.048 0.026 0.000 1.338 30 H CB -0.138 29.645 29.762 0.034 0.000 1.389 30 H HN 0.311 nan 8.280 nan 0.000 0.503 31 A N 0.088 123.042 122.820 0.223 0.000 1.908 31 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 31 A C 2.360 180.033 177.584 0.150 0.000 1.181 31 A CA 2.238 54.399 52.037 0.208 0.000 0.627 31 A CB -1.105 18.050 19.000 0.257 0.000 0.818 31 A HN 0.439 nan 8.150 nan 0.000 0.445 32 T N 0.120 114.830 114.554 0.260 0.000 2.607 32 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 32 T C 1.822 176.564 174.700 0.068 0.000 1.049 32 T CA 1.676 63.912 62.100 0.226 0.000 1.162 32 T CB -0.307 68.718 68.868 0.260 0.000 0.863 32 T HN 0.514 nan 8.240 nan 0.000 0.424 33 E N 0.833 121.056 120.200 0.039 0.000 2.150 33 E HA -0.104 4.245 4.350 -0.000 0.000 0.193 33 E C 2.137 178.713 176.600 -0.041 0.000 0.985 33 E CA 0.677 57.078 56.400 0.001 0.000 0.814 33 E CB -0.380 29.302 29.700 -0.029 0.000 0.752 33 E HN 0.680 nan 8.360 nan 0.000 0.466 34 E N 0.459 120.629 120.200 -0.049 0.000 2.058 34 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 34 E C 1.874 178.345 176.600 -0.216 0.000 0.997 34 E CA 1.097 57.442 56.400 -0.092 0.000 0.801 34 E CB 0.074 29.738 29.700 -0.060 0.000 0.746 34 E HN 0.132 nan 8.360 nan 0.000 0.450 35 L N -1.080 119.885 121.223 -0.431 0.000 2.121 35 L HA 0.033 4.373 4.340 -0.000 0.000 0.200 35 L C 1.382 177.911 176.870 -0.568 0.000 1.077 35 L CA 0.859 55.198 54.840 -0.835 0.000 0.766 35 L CB -0.040 40.973 42.059 -1.744 0.000 0.931 35 L HN 0.089 nan 8.230 nan 0.000 0.452 36 F N -0.488 119.455 119.950 -0.012 0.000 2.837 36 F HA 0.338 4.865 4.527 -0.000 0.000 0.298 36 F C 1.807 177.663 175.800 0.093 0.000 1.161 36 F CA -0.182 57.950 58.000 0.220 0.000 1.353 36 F CB -0.695 38.371 39.000 0.109 0.000 0.951 36 F HN -0.045 nan 8.300 nan 0.000 0.508 37 G N 0.626 109.475 108.800 0.083 0.000 2.480 37 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.216 37 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.216 37 G C 1.475 176.342 174.900 -0.055 0.000 1.200 37 G CA 1.107 46.212 45.100 0.008 0.000 0.782 37 G HN 0.252 nan 8.290 nan 0.000 0.554 38 D N 0.657 120.922 120.400 -0.225 0.000 2.149 38 D HA -0.101 4.538 4.640 -0.000 0.000 0.198 38 D C 2.275 178.377 176.300 -0.330 0.000 0.990 38 D CA 0.831 54.616 54.000 -0.358 0.000 0.839 38 D CB -0.393 40.038 40.800 -0.613 0.000 0.948 38 D HN 0.450 nan 8.370 nan 0.000 0.460 39 F N 0.938 120.863 119.950 -0.042 0.000 2.113 39 F HA -0.044 4.483 4.527 -0.000 0.000 0.297 39 F C 2.530 178.311 175.800 -0.031 0.000 1.103 39 F CA 0.381 58.336 58.000 -0.075 0.000 1.248 39 F CB -0.459 38.546 39.000 0.009 0.000 0.999 39 F HN -0.147 nan 8.300 nan 0.000 0.475 40 L N -0.423 120.916 121.223 0.194 0.000 2.450 40 L HA -0.112 4.228 4.340 -0.000 0.000 0.224 40 L C 1.154 178.052 176.870 0.046 0.000 1.149 40 L CA 0.672 55.574 54.840 0.104 0.000 0.816 40 L CB -0.445 41.675 42.059 0.103 0.000 0.932 40 L HN -0.017 nan 8.230 nan 0.000 0.449 44 N N 0.743 119.459 118.700 0.027 0.000 2.714 44 N HA -0.198 4.542 4.740 -0.000 0.000 0.252 44 N C -0.408 175.113 175.510 0.019 0.000 1.014 44 N CA 1.554 54.622 53.050 0.031 0.000 0.735 44 N CB -1.545 36.967 38.487 0.041 0.000 0.924 44 N HN 0.436 nan 8.380 nan 0.000 0.540 45 I N -4.847 115.730 120.570 0.013 0.000 2.910 45 I HA 0.612 4.782 4.170 -0.000 0.000 0.310 45 I C 1.125 177.230 176.117 -0.020 0.000 1.043 45 I CA -0.725 60.572 61.300 -0.006 0.000 1.053 45 I CB 2.275 40.285 38.000 0.017 0.000 1.242 45 I HN -0.126 nan 8.210 nan 0.000 0.452 46 T N 0.090 114.611 114.554 -0.056 0.000 3.073 46 T HA 0.248 4.598 4.350 -0.000 0.000 0.264 46 T C -0.356 174.312 174.700 -0.053 0.000 0.893 46 T CA 0.191 62.261 62.100 -0.050 0.000 0.863 46 T CB 0.089 68.916 68.868 -0.068 0.000 1.247 46 T HN 0.780 nan 8.240 nan 0.000 0.546 47 E N 0.497 120.651 120.200 -0.077 0.000 2.335 47 E HA 0.594 4.944 4.350 -0.000 0.000 0.280 47 E C -1.823 174.805 176.600 0.046 0.000 0.918 47 E CA -0.525 55.863 56.400 -0.019 0.000 0.765 47 E CB 1.470 31.155 29.700 -0.025 0.000 1.218 47 E HN 0.329 nan 8.360 nan 0.000 0.425 48 I N 3.524 124.123 120.570 0.049 0.000 2.439 48 I HA 0.486 4.656 4.170 -0.000 0.000 0.285 48 I C -0.899 175.256 176.117 0.064 0.000 1.021 48 I CA -0.819 60.497 61.300 0.025 0.000 1.091 48 I CB 1.434 39.346 38.000 -0.147 0.000 1.242 48 I HN 0.467 nan 8.210 nan 0.000 0.439 49 C N 5.076 124.511 119.300 0.226 0.000 2.634 49 C HA 0.570 5.030 4.460 -0.000 0.000 0.313 49 C C -0.718 174.471 174.990 0.332 0.000 1.198 49 C CA -0.830 58.329 59.018 0.235 0.000 1.605 49 C CB 1.694 29.559 27.740 0.210 0.000 2.196 49 C HN 0.646 nan 8.230 nan 0.000 0.486 50 Y N 1.552 121.974 120.300 0.204 0.000 2.391 50 Y HA 0.398 4.948 4.550 -0.000 0.000 0.341 50 Y C 0.270 176.286 175.900 0.193 0.000 0.965 50 Y CA -0.453 57.807 58.100 0.267 0.000 1.067 50 Y CB 1.093 39.805 38.460 0.419 0.000 1.199 50 Y HN 0.792 nan 8.280 nan 0.000 0.450 51 N N 3.720 122.143 118.700 -0.462 0.000 2.389 51 N HA 0.236 4.976 4.740 -0.000 0.000 0.260 51 N C 0.372 175.644 175.510 -0.398 0.000 1.191 51 N CA 0.184 53.049 53.050 -0.309 0.000 0.885 51 N CB 0.770 39.119 38.487 -0.230 0.000 1.162 51 N HN 0.998 nan 8.380 nan 0.000 0.512 52 G N 2.283 110.643 108.800 -0.733 0.000 2.371 52 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.299 52 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.299 52 G C 0.081 174.904 174.900 -0.127 0.000 1.014 52 G CA 0.372 45.394 45.100 -0.129 0.000 1.097 52 G HN 0.538 nan 8.290 nan 0.000 0.512 53 N N -0.291 118.221 118.700 -0.314 0.000 2.577 53 N HA 0.163 4.903 4.740 -0.000 0.000 0.285 53 N C 1.138 176.639 175.510 -0.015 0.000 1.658 53 N CA -0.072 52.926 53.050 -0.086 0.000 0.865 53 N CB -0.018 38.415 38.487 -0.090 0.000 1.419 53 N HN 0.140 nan 8.380 nan 0.000 0.495 54 K N -0.942 119.549 120.400 0.153 0.000 3.185 54 K HA -0.132 4.187 4.320 -0.000 0.000 0.298 54 K C -0.874 175.740 176.600 0.024 0.000 1.178 54 K CA 0.860 57.234 56.287 0.145 0.000 0.882 54 K CB -1.956 30.587 32.500 0.071 0.000 1.218 54 K HN 0.279 nan 8.250 nan 0.000 0.454 55 V N 0.861 120.761 119.914 -0.023 0.000 2.588 55 V HA 0.401 4.520 4.120 -0.000 0.000 0.304 55 V C 0.130 176.150 176.094 -0.124 0.000 1.042 55 V CA -0.983 61.238 62.300 -0.131 0.000 0.877 55 V CB 2.486 34.221 31.823 -0.147 0.000 0.996 55 V HN -0.101 nan 8.190 nan 0.000 0.425 56 V N 3.500 123.282 119.914 -0.220 0.000 2.394 56 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 56 V C -0.996 174.930 176.094 -0.281 0.000 1.031 56 V CA -0.559 61.625 62.300 -0.193 0.000 0.881 56 V CB 1.552 32.986 31.823 -0.650 0.000 0.982 56 V HN 0.891 nan 8.190 nan 0.000 0.451 57 W N 3.501 124.826 121.300 0.043 0.000 2.429 57 W HA 0.676 5.336 4.660 0.000 0.000 0.314 57 W C -0.484 176.234 176.519 0.332 0.000 1.062 57 W CA -0.615 56.860 57.345 0.217 0.000 1.211 57 W CB 1.596 31.105 29.460 0.083 0.000 1.305 57 W HN 0.266 nan 8.180 nan 0.000 0.476 58 V N 5.338 125.581 119.914 0.548 0.000 2.459 58 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 58 V C -0.684 175.561 176.094 0.251 0.000 1.029 58 V CA -1.085 61.417 62.300 0.337 0.000 0.874 58 V CB 1.471 33.427 31.823 0.222 0.000 0.985 58 V HN 0.312 nan 8.190 nan 0.000 0.438 59 L N 6.618 127.751 121.223 -0.149 0.000 2.265 59 L HA 0.511 4.851 4.340 -0.000 0.000 0.289 59 L C 0.059 176.753 176.870 -0.294 0.000 1.033 59 L CA 0.106 54.568 54.840 -0.629 0.000 0.814 59 L CB 0.680 41.973 42.059 -1.277 0.000 1.203 59 L HN 0.549 nan 8.230 nan 0.000 0.423 60 K N 3.623 123.910 120.400 -0.187 0.000 2.098 60 K HA 0.293 4.613 4.320 -0.000 0.000 0.261 60 K C 0.703 177.238 176.600 -0.109 0.000 0.987 60 K CA -0.724 55.512 56.287 -0.085 0.000 0.916 60 K CB 0.784 33.279 32.500 -0.008 0.000 1.039 60 K HN 0.533 nan 8.250 nan 0.000 0.455 61 N N 1.908 120.575 118.700 -0.055 0.000 2.258 61 N HA -0.208 4.532 4.740 -0.000 0.000 0.187 61 N C 1.006 176.491 175.510 -0.041 0.000 1.012 61 N CA 1.568 54.592 53.050 -0.042 0.000 0.870 61 N CB -0.454 38.034 38.487 0.001 0.000 0.977 61 N HN 0.593 nan 8.380 nan 0.000 0.434 62 N N -0.053 118.631 118.700 -0.027 0.000 2.609 62 N HA -0.003 4.737 4.740 -0.000 0.000 0.190 62 N C 1.162 176.641 175.510 -0.053 0.000 1.157 62 N CA 1.048 54.089 53.050 -0.016 0.000 0.918 62 N CB -0.364 38.129 38.487 0.009 0.000 0.978 62 N HN 0.238 nan 8.380 nan 0.000 0.448 63 G N -0.950 107.786 108.800 -0.106 0.000 2.176 63 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.253 63 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.253 63 G C -0.305 174.494 174.900 -0.169 0.000 0.979 63 G CA 0.243 45.242 45.100 -0.168 0.000 0.641 63 G HN 0.607 nan 8.290 nan 0.000 0.530 64 E N -0.735 119.406 120.200 -0.099 0.000 2.231 64 E HA 0.525 4.875 4.350 -0.000 0.000 0.277 64 E C -0.414 176.189 176.600 0.005 0.000 0.999 64 E CA -1.100 55.299 56.400 -0.002 0.000 0.827 64 E CB 0.594 30.329 29.700 0.058 0.000 1.101 64 E HN 0.288 nan 8.360 nan 0.000 0.393 65 W N 2.652 124.028 121.300 0.127 0.000 2.338 65 W HA 0.247 4.906 4.660 -0.001 0.000 0.307 65 W C -0.024 176.650 176.519 0.258 0.000 1.167 65 W CA -0.318 57.162 57.345 0.225 0.000 1.208 65 W CB 1.153 30.782 29.460 0.281 0.000 1.228 65 W HN 0.381 nan 8.180 nan 0.000 0.499 66 Q N 6.161 126.282 119.800 0.534 0.000 2.333 66 Q HA 0.355 4.695 4.340 -0.000 0.000 0.268 66 Q C -2.355 173.765 176.000 0.201 0.000 1.007 66 Q CA -2.214 53.768 55.803 0.298 0.000 0.810 66 Q CB 2.182 31.111 28.738 0.318 0.000 1.264 66 Q HN 0.097 nan 8.270 nan 0.000 0.452 67 P HA 0.317 nan 4.420 nan 0.000 0.286 67 P C -1.244 175.681 177.300 -0.624 0.000 1.261 67 P CA -0.284 62.263 63.100 -0.922 0.000 0.821 67 P CB 0.805 31.649 31.700 -1.427 0.000 1.013 68 F N 0.212 119.865 119.950 -0.494 0.000 2.557 68 F HA 0.233 4.760 4.527 -0.000 0.000 0.316 68 F C 0.277 175.952 175.800 -0.208 0.000 1.141 68 F CA -0.638 57.244 58.000 -0.197 0.000 0.922 68 F CB 1.552 40.599 39.000 0.078 0.000 1.194 68 F HN 0.207 nan 8.300 nan 0.000 0.443 69 D N 2.213 122.603 120.400 -0.016 0.000 2.343 69 D HA 0.388 5.028 4.640 -0.000 0.000 0.255 69 D C 0.328 176.626 176.300 -0.003 0.000 1.187 69 D CA -0.001 53.973 54.000 -0.043 0.000 0.875 69 D CB 1.085 41.852 40.800 -0.055 0.000 1.136 69 D HN 0.356 nan 8.370 nan 0.000 0.469 70 V N 1.983 121.851 119.914 -0.076 0.000 3.070 70 V HA 0.310 4.429 4.120 -0.000 0.000 0.345 70 V C 1.770 177.828 176.094 -0.059 0.000 1.403 70 V CA -0.537 61.692 62.300 -0.117 0.000 1.155 70 V CB 0.056 31.598 31.823 -0.468 0.000 1.140 70 V HN 0.527 nan 8.190 nan 0.000 0.505 71 R N 1.119 121.608 120.500 -0.018 0.000 2.096 71 R HA -0.138 4.202 4.340 -0.000 0.000 0.240 71 R C 0.655 176.975 176.300 0.032 0.000 1.139 71 R CA 2.143 58.254 56.100 0.018 0.000 0.952 71 R CB -0.049 30.258 30.300 0.012 0.000 0.854 71 R HN 0.570 nan 8.270 nan 0.000 0.436 72 D N 1.189 121.603 120.400 0.023 0.000 3.032 72 D HA 0.060 4.700 4.640 -0.000 0.000 0.241 72 D C -0.482 175.843 176.300 0.041 0.000 1.196 72 D CA 0.531 54.548 54.000 0.028 0.000 0.927 72 D CB -0.026 40.784 40.800 0.017 0.000 1.129 72 D HN 0.161 nan 8.370 nan 0.000 0.458 73 R N 0.662 121.203 120.500 0.069 0.000 2.515 73 R HA 0.139 4.478 4.340 -0.000 0.000 0.291 73 R C 0.969 177.336 176.300 0.112 0.000 1.046 73 R CA -0.517 55.643 56.100 0.100 0.000 0.914 73 R CB 2.200 32.600 30.300 0.166 0.000 1.191 73 R HN -0.045 nan 8.270 nan 0.000 0.435 74 K N 2.443 122.878 120.400 0.058 0.000 2.097 74 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 74 K C 1.631 178.228 176.600 -0.005 0.000 1.050 74 K CA 1.727 58.031 56.287 0.028 0.000 0.938 74 K CB 0.064 32.566 32.500 0.004 0.000 0.718 74 K HN 0.655 nan 8.250 nan 0.000 0.442 75 A N 0.747 123.549 122.820 -0.029 0.000 1.997 75 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 75 A C 1.139 178.493 177.584 -0.383 0.000 1.172 75 A CA 1.267 53.191 52.037 -0.188 0.000 0.645 75 A CB -0.640 18.229 19.000 -0.217 0.000 0.813 75 A HN 0.373 nan 8.150 nan 0.000 0.454 76 F N 0.397 120.244 119.950 -0.172 0.000 2.949 76 F HA 0.336 4.863 4.527 -0.000 0.000 0.291 76 F C 0.960 176.705 175.800 -0.092 0.000 1.214 76 F CA 0.171 58.043 58.000 -0.213 0.000 1.381 76 F CB 0.122 38.986 39.000 -0.227 0.000 1.066 76 F HN 0.063 nan 8.300 nan 0.000 0.520 77 S N -0.008 115.687 115.700 -0.009 0.000 2.501 77 S HA 0.409 4.878 4.470 -0.000 0.000 0.301 77 S C 1.407 176.020 174.600 0.022 0.000 1.096 77 S CA -0.717 57.504 58.200 0.034 0.000 1.063 77 S CB 0.898 64.111 63.200 0.021 0.000 1.042 77 S HN 0.398 nan 8.310 nan 0.000 0.494 78 L N 3.294 124.551 121.223 0.056 0.000 2.082 78 L HA -0.266 4.073 4.340 -0.000 0.000 0.223 78 L C 2.792 179.692 176.870 0.049 0.000 1.086 78 L CA 2.276 57.153 54.840 0.062 0.000 0.793 78 L CB -1.217 40.881 42.059 0.064 0.000 0.896 78 L HN 0.893 nan 8.230 nan 0.000 0.441 79 S N -0.520 115.200 115.700 0.034 0.000 2.338 79 S HA -0.160 4.310 4.470 -0.000 0.000 0.218 79 S C 2.053 176.679 174.600 0.043 0.000 1.032 79 S CA 0.564 58.783 58.200 0.032 0.000 0.999 79 S CB -0.408 62.795 63.200 0.005 0.000 0.905 79 S HN 0.295 nan 8.310 nan 0.000 0.439 80 R N 1.459 121.962 120.500 0.005 0.000 2.103 80 R HA 0.116 4.456 4.340 -0.000 0.000 0.242 80 R C 1.486 177.801 176.300 0.025 0.000 1.142 80 R CA 0.584 56.685 56.100 0.002 0.000 0.960 80 R CB -1.441 28.810 30.300 -0.082 0.000 0.858 80 R HN 0.460 nan 8.270 nan 0.000 0.439 84 F N 2.499 122.386 119.950 -0.104 0.000 2.161 84 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 84 F C 2.286 178.047 175.800 -0.066 0.000 1.089 84 F CA 2.377 60.294 58.000 -0.139 0.000 1.282 84 F CB -0.686 38.270 39.000 -0.074 0.000 1.010 84 F HN 0.312 nan 8.300 nan 0.000 0.485 85 A N 0.846 123.651 122.820 -0.025 0.000 1.877 85 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 85 A C 2.367 179.864 177.584 -0.145 0.000 1.186 85 A CA 1.849 53.834 52.037 -0.087 0.000 0.620 85 A CB -0.723 18.316 19.000 0.064 0.000 0.822 85 A HN 0.479 nan 8.150 nan 0.000 0.443 86 R N -1.145 119.298 120.500 -0.094 0.000 2.075 86 R HA -0.115 4.224 4.340 -0.000 0.000 0.232 86 R C 2.234 178.453 176.300 -0.135 0.000 1.126 86 R CA 1.403 57.459 56.100 -0.073 0.000 0.963 86 R CB -0.858 29.434 30.300 -0.012 0.000 0.858 86 R HN 0.585 nan 8.270 nan 0.000 0.435 87 C N 0.107 119.258 119.300 -0.248 0.000 2.403 87 C HA -0.197 4.263 4.460 -0.000 0.000 0.279 87 C C 2.909 177.780 174.990 -0.199 0.000 1.269 87 C CA 0.426 59.292 59.018 -0.254 0.000 1.774 87 C CB -0.901 26.618 27.740 -0.369 0.000 1.993 87 C HN 0.636 nan 8.230 nan 0.000 0.496 88 C N 0.133 119.245 119.300 -0.312 0.000 2.486 88 C HA 0.074 4.534 4.460 -0.000 0.000 0.279 88 C C 3.085 178.061 174.990 -0.023 0.000 1.302 88 C CA 0.966 59.872 59.018 -0.187 0.000 1.720 88 C CB -1.455 26.078 27.740 -0.344 0.000 2.030 88 C HN 0.705 nan 8.230 nan 0.000 0.490 89 A N -0.087 122.699 122.820 -0.057 0.000 1.858 89 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 89 A C 2.321 179.905 177.584 -0.000 0.000 1.190 89 A CA 2.170 54.195 52.037 -0.020 0.000 0.617 89 A CB -1.140 17.851 19.000 -0.016 0.000 0.827 89 A HN 0.477 nan 8.150 nan 0.000 0.443 90 S N -1.557 114.147 115.700 0.007 0.000 2.419 90 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 90 S C 1.642 176.289 174.600 0.080 0.000 1.019 90 S CA 1.510 59.726 58.200 0.028 0.000 0.982 90 S CB -0.568 62.645 63.200 0.021 0.000 0.789 90 S HN 0.574 nan 8.310 nan 0.000 0.490 91 F N 1.925 121.832 119.950 -0.072 0.000 2.234 91 F HA 0.192 4.719 4.527 -0.000 0.000 0.299 91 F C 1.347 177.123 175.800 -0.040 0.000 1.087 91 F CA 1.057 59.022 58.000 -0.060 0.000 1.340 91 F CB -0.028 38.924 39.000 -0.080 0.000 1.031 91 F HN 0.021 nan 8.300 nan 0.000 0.500 92 K N 1.755 122.002 120.400 -0.254 0.000 2.832 92 K HA 0.078 4.398 4.320 -0.000 0.000 0.211 92 K C -0.018 176.491 176.600 -0.152 0.000 1.112 92 K CA 0.065 56.154 56.287 -0.331 0.000 1.108 92 K CB -0.486 31.854 32.500 -0.268 0.000 0.899 92 K HN 0.493 nan 8.250 nan 0.000 0.464 93 K N -0.022 120.318 120.400 -0.099 0.000 3.177 93 K HA -0.283 4.037 4.320 -0.000 0.000 0.266 93 K C -0.221 176.358 176.600 -0.034 0.000 0.937 93 K CA 1.166 57.423 56.287 -0.050 0.000 0.702 93 K CB -1.194 31.276 32.500 -0.050 0.000 1.365 93 K HN -0.007 nan 8.250 nan 0.000 0.466 94 K N 0.247 120.631 120.400 -0.027 0.000 2.331 94 K HA 0.593 4.913 4.320 -0.000 0.000 0.238 94 K C -1.165 175.435 176.600 -0.000 0.000 1.058 94 K CA -0.239 56.041 56.287 -0.012 0.000 0.871 94 K CB 2.278 34.769 32.500 -0.014 0.000 1.292 94 K HN 0.314 nan 8.250 nan 0.000 0.470 95 T N 0.301 114.860 114.554 0.009 0.000 2.916 95 T HA 0.607 4.957 4.350 -0.000 0.000 0.305 95 T C -1.522 173.196 174.700 0.029 0.000 1.119 95 T CA -0.711 61.401 62.100 0.020 0.000 1.008 95 T CB 0.447 69.331 68.868 0.026 0.000 1.129 95 T HN 0.472 nan 8.240 nan 0.000 0.480 96 I N 4.205 124.797 120.570 0.036 0.000 2.499 96 I HA 0.562 4.732 4.170 -0.000 0.000 0.288 96 I C -1.513 174.645 176.117 0.068 0.000 1.048 96 I CA -0.487 60.840 61.300 0.045 0.000 1.062 96 I CB 1.501 39.520 38.000 0.031 0.000 1.238 96 I HN 0.927 nan 8.210 nan 0.000 0.426 97 D N 3.934 124.384 120.400 0.083 0.000 2.798 97 D HA 0.311 4.951 4.640 -0.000 0.000 0.308 97 D C -1.021 175.299 176.300 0.032 0.000 1.187 97 D CA -0.654 53.422 54.000 0.128 0.000 1.033 97 D CB 0.611 41.568 40.800 0.261 0.000 1.445 97 D HN 0.338 nan 8.370 nan 0.000 0.550 98 N N -1.022 117.615 118.700 -0.106 0.000 2.451 98 N HA 0.287 5.027 4.740 -0.000 0.000 0.264 98 N C -0.950 173.965 175.510 -0.990 0.000 1.167 98 N CA -0.155 52.610 53.050 -0.474 0.000 0.898 98 N CB 0.074 38.236 38.487 -0.541 0.000 1.176 98 N HN 0.305 nan 8.380 nan 0.000 0.507 99 Y N -0.468 119.844 120.300 0.021 0.000 2.303 99 Y HA 0.292 4.842 4.550 -0.000 0.000 0.083 99 Y C 1.411 177.321 175.900 0.015 0.000 0.992 99 Y CA -0.708 57.403 58.100 0.017 0.000 1.765 99 Y CB 0.265 38.734 38.460 0.015 0.000 1.088 99 Y HN -0.165 nan 8.280 nan 0.000 0.199 100 E N 0.841 121.172 120.200 0.219 0.000 2.358 100 E HA 0.030 4.379 4.350 -0.000 0.000 0.195 100 E C -0.497 176.149 176.600 0.077 0.000 1.010 100 E CA 0.702 57.169 56.400 0.113 0.000 0.856 100 E CB -0.182 29.573 29.700 0.092 0.000 0.795 100 E HN 0.405 nan 8.360 nan 0.000 0.504 101 N N 0.852 119.602 118.700 0.084 0.000 2.723 101 N HA 0.113 4.853 4.740 -0.000 0.000 0.290 101 N C -2.188 173.347 175.510 0.042 0.000 1.882 101 N CA -0.867 52.217 53.050 0.056 0.000 0.851 101 N CB 1.595 40.117 38.487 0.058 0.000 1.234 101 N HN 0.052 nan 8.380 nan 0.000 0.491 102 P HA 0.104 nan 4.420 nan 0.000 0.230 102 P C 0.382 177.693 177.300 0.019 0.000 1.168 102 P CA 0.499 63.602 63.100 0.005 0.000 0.793 102 P CB 1.086 32.773 31.700 -0.021 0.000 0.851 103 I N 0.841 121.425 120.570 0.024 0.000 2.354 103 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 103 I C -0.236 175.900 176.117 0.032 0.000 0.989 103 I CA -1.050 60.268 61.300 0.029 0.000 1.188 103 I CB 1.830 39.845 38.000 0.024 0.000 1.342 103 I HN -0.193 nan 8.210 nan 0.000 0.457 104 L N 5.516 126.761 121.223 0.038 0.000 2.408 104 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 104 L C -0.934 175.960 176.870 0.040 0.000 0.986 104 L CA 0.165 55.026 54.840 0.034 0.000 0.820 104 L CB 2.219 44.296 42.059 0.029 0.000 1.303 104 L HN 0.466 nan 8.230 nan 0.000 0.411 105 S N 2.835 118.556 115.700 0.035 0.000 2.640 105 S HA 0.776 5.246 4.470 -0.000 0.000 0.320 105 S C -0.591 174.031 174.600 0.036 0.000 1.097 105 S CA -0.435 57.791 58.200 0.043 0.000 1.092 105 S CB 1.443 64.671 63.200 0.046 0.000 0.988 105 S HN 0.778 nan 8.310 nan 0.000 0.470 106 S N 3.180 118.906 115.700 0.044 0.000 3.359 106 S HA 0.721 5.191 4.470 -0.000 0.000 0.323 106 S C -1.529 173.119 174.600 0.081 0.000 1.143 106 S CA -0.651 57.575 58.200 0.043 0.000 0.989 106 S CB 0.832 64.053 63.200 0.036 0.000 1.375 106 S HN 0.682 nan 8.310 nan 0.000 0.728 107 N N -0.429 118.359 118.700 0.148 0.000 2.610 107 N HA 0.540 5.280 4.740 -0.000 0.000 0.264 107 N C -1.513 174.151 175.510 0.258 0.000 1.348 107 N CA -0.705 52.460 53.050 0.192 0.000 0.819 107 N CB 0.916 39.518 38.487 0.191 0.000 1.521 107 N HN 0.443 nan 8.380 nan 0.000 0.497 108 L N 0.580 121.898 121.223 0.157 0.000 2.469 108 L HA 0.476 4.816 4.340 -0.000 0.000 0.253 108 L C 1.543 178.381 176.870 -0.053 0.000 1.143 108 L CA -0.558 54.315 54.840 0.055 0.000 0.804 108 L CB 0.543 42.653 42.059 0.085 0.000 1.214 108 L HN 0.815 nan 8.230 nan 0.000 0.476 109 A N 0.634 123.312 122.820 -0.236 0.000 1.948 109 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 109 A C 1.564 179.093 177.584 -0.091 0.000 1.177 109 A CA 1.999 53.844 52.037 -0.320 0.000 0.636 109 A CB -0.583 18.250 19.000 -0.278 0.000 0.815 109 A HN 0.819 nan 8.150 nan 0.000 0.449 110 N N -1.513 117.165 118.700 -0.036 0.000 2.370 110 N HA 0.290 5.030 4.740 -0.000 0.000 0.198 110 N C 1.066 176.585 175.510 0.015 0.000 1.156 110 N CA 1.209 54.254 53.050 -0.009 0.000 0.839 110 N CB 0.574 39.055 38.487 -0.011 0.000 0.989 110 N HN 0.621 nan 8.380 nan 0.000 0.468 111 G N 0.160 108.995 108.800 0.057 0.000 2.345 111 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.218 111 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.218 111 G C -0.205 174.735 174.900 0.068 0.000 1.058 111 G CA -0.020 45.117 45.100 0.062 0.000 0.632 111 G HN 0.458 nan 8.290 nan 0.000 0.508 112 E N 2.612 122.845 120.200 0.055 0.000 2.708 112 E HA 0.041 4.391 4.350 -0.000 0.000 0.260 112 E C 0.188 176.832 176.600 0.072 0.000 0.937 112 E CA 0.313 56.746 56.400 0.054 0.000 0.953 112 E CB 0.360 30.084 29.700 0.040 0.000 0.915 112 E HN 0.660 nan 8.360 nan 0.000 0.487 113 R N 1.765 122.305 120.500 0.068 0.000 2.438 113 R HA 0.349 4.689 4.340 -0.000 0.000 0.287 113 R C -0.354 175.989 176.300 0.072 0.000 1.077 113 R CA -0.492 55.654 56.100 0.076 0.000 1.034 113 R CB 0.941 31.286 30.300 0.076 0.000 0.993 113 R HN 0.347 nan 8.270 nan 0.000 0.459 114 V N 2.724 122.688 119.914 0.083 0.000 2.540 114 V HA 0.188 4.308 4.120 -0.000 0.000 0.302 114 V C -0.516 175.629 176.094 0.086 0.000 1.035 114 V CA -0.849 61.505 62.300 0.090 0.000 0.873 114 V CB 1.790 33.691 31.823 0.129 0.000 0.992 114 V HN 0.602 nan 8.190 nan 0.000 0.428 115 Q N 3.896 123.749 119.800 0.089 0.000 2.333 115 Q HA 0.688 5.027 4.340 -0.000 0.000 0.265 115 Q C -1.356 174.709 176.000 0.108 0.000 0.989 115 Q CA -0.091 55.762 55.803 0.084 0.000 0.842 115 Q CB 1.541 30.322 28.738 0.072 0.000 1.262 115 Q HN 0.725 nan 8.270 nan 0.000 0.451 116 I N 3.977 124.607 120.570 0.100 0.000 2.466 116 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 116 I C -0.968 175.203 176.117 0.090 0.000 1.026 116 I CA -1.148 60.225 61.300 0.121 0.000 1.078 116 I CB 2.066 40.143 38.000 0.129 0.000 1.249 116 I HN 0.291 nan 8.210 nan 0.000 0.429 117 V N 6.865 126.836 119.914 0.094 0.000 2.588 117 V HA 0.542 4.662 4.120 -0.000 0.000 0.304 117 V C -0.049 176.085 176.094 0.067 0.000 1.042 117 V CA -0.505 61.834 62.300 0.064 0.000 0.877 117 V CB 2.167 34.017 31.823 0.046 0.000 0.996 117 V HN 0.504 nan 8.190 nan 0.000 0.425 118 L N 1.675 122.922 121.223 0.041 0.000 2.271 118 L HA 0.624 4.964 4.340 -0.000 0.000 0.265 118 L C 0.549 177.416 176.870 -0.004 0.000 1.013 118 L CA -0.690 54.168 54.840 0.030 0.000 0.820 118 L CB 1.937 44.007 42.059 0.020 0.000 1.352 118 L HN 0.630 nan 8.230 nan 0.000 0.443 119 S N 1.031 116.720 115.700 -0.018 0.000 2.579 119 S HA 0.180 4.650 4.470 -0.000 0.000 0.275 119 S C -1.660 172.885 174.600 -0.092 0.000 1.345 119 S CA -0.931 57.243 58.200 -0.043 0.000 1.031 119 S CB 0.656 63.831 63.200 -0.041 0.000 0.892 119 S HN 0.500 nan 8.310 nan 0.000 0.529 120 P HA 0.101 nan 4.420 nan 0.000 0.253 120 P C 0.979 178.257 177.300 -0.037 0.000 1.260 120 P CA 0.150 63.212 63.100 -0.062 0.000 0.800 120 P CB 0.041 31.700 31.700 -0.068 0.000 1.162 121 V N 0.162 120.058 119.914 -0.030 0.000 2.407 121 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 121 V C 1.759 177.845 176.094 -0.013 0.000 1.041 121 V CA 1.958 64.248 62.300 -0.017 0.000 1.040 121 V CB -1.553 30.265 31.823 -0.008 0.000 0.671 121 V HN 0.303 nan 8.190 nan 0.000 0.455 122 T N -2.027 112.522 114.554 -0.008 0.000 2.766 122 T HA 0.234 4.584 4.350 -0.000 0.000 0.295 122 T C 1.215 175.909 174.700 -0.011 0.000 1.024 122 T CA 0.319 62.416 62.100 -0.004 0.000 1.018 122 T CB 1.586 70.462 68.868 0.015 0.000 1.002 122 T HN -0.037 nan 8.240 nan 0.000 0.532 123 V N 1.379 121.285 119.914 -0.014 0.000 2.282 123 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 123 V C 0.917 177.005 176.094 -0.010 0.000 1.057 123 V CA 2.723 65.014 62.300 -0.016 0.000 1.032 123 V CB -1.234 30.577 31.823 -0.020 0.000 0.645 123 V HN 1.188 nan 8.190 nan 0.000 0.447 124 N N -2.537 116.161 118.700 -0.003 0.000 3.387 124 N HA 0.218 4.958 4.740 -0.000 0.000 0.322 124 N C 0.331 175.844 175.510 0.005 0.000 1.588 124 N CA 0.054 53.104 53.050 -0.001 0.000 0.778 124 N CB 0.380 38.869 38.487 0.004 0.000 1.883 124 N HN -0.070 nan 8.380 nan 0.000 0.628 125 D N -1.171 119.233 120.400 0.007 0.000 2.144 125 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 125 D C 0.126 176.444 176.300 0.030 0.000 0.984 125 D CA 1.265 55.273 54.000 0.012 0.000 0.834 125 D CB 0.174 40.981 40.800 0.013 0.000 0.955 125 D HN 0.627 nan 8.370 nan 0.000 0.465 126 E N -0.759 119.465 120.200 0.039 0.000 2.423 126 E HA 0.146 4.496 4.350 -0.000 0.000 0.198 126 E C -0.615 176.034 176.600 0.081 0.000 1.038 126 E CA -0.016 56.421 56.400 0.060 0.000 1.011 126 E CB 1.060 30.794 29.700 0.057 0.000 1.118 126 E HN -0.011 nan 8.360 nan 0.000 0.451 127 T N 1.504 116.099 114.554 0.070 0.000 2.791 127 T HA 0.463 4.813 4.350 -0.000 0.000 0.288 127 T C -0.311 174.452 174.700 0.105 0.000 0.999 127 T CA -0.385 61.763 62.100 0.081 0.000 0.952 127 T CB 0.780 69.670 68.868 0.036 0.000 0.938 127 T HN 0.051 nan 8.240 nan 0.000 0.444 128 I N 2.447 123.125 120.570 0.181 0.000 2.418 128 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 128 I C 0.161 176.444 176.117 0.277 0.000 1.008 128 I CA -0.723 60.709 61.300 0.220 0.000 1.104 128 I CB 1.944 40.103 38.000 0.266 0.000 1.264 128 I HN 0.457 nan 8.210 nan 0.000 0.438 129 S N 7.294 123.113 115.700 0.198 0.000 2.462 129 S HA 0.711 5.181 4.470 -0.000 0.000 0.294 129 S C -0.649 174.092 174.600 0.236 0.000 1.144 129 S CA -0.549 57.764 58.200 0.188 0.000 1.088 129 S CB 0.525 63.777 63.200 0.087 0.000 1.009 129 S HN 0.380 nan 8.310 nan 0.000 0.484 130 I N 3.775 124.522 120.570 0.295 0.000 2.569 130 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 130 I C -0.641 175.581 176.117 0.175 0.000 1.088 130 I CA -0.614 60.846 61.300 0.266 0.000 1.047 130 I CB 1.642 39.863 38.000 0.368 0.000 1.237 130 I HN 0.588 nan 8.210 nan 0.000 0.421 131 S N 6.611 122.376 115.700 0.108 0.000 2.557 131 S HA 0.781 5.251 4.470 -0.000 0.000 0.291 131 S C -0.519 174.098 174.600 0.029 0.000 1.116 131 S CA -0.674 57.569 58.200 0.072 0.000 0.992 131 S CB 2.395 65.645 63.200 0.084 0.000 1.028 131 S HN 0.430 nan 8.310 nan 0.000 0.484 132 I N 2.091 122.649 120.570 -0.019 0.000 2.465 132 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 132 I C -0.311 175.805 176.117 -0.001 0.000 1.014 132 I CA -0.834 60.442 61.300 -0.040 0.000 1.093 132 I CB 1.976 39.872 38.000 -0.174 0.000 1.267 132 I HN 0.420 nan 8.210 nan 0.000 0.431 133 R N 5.806 126.318 120.500 0.021 0.000 2.247 133 R HA 0.458 4.798 4.340 -0.000 0.000 0.329 133 R C -1.135 175.180 176.300 0.025 0.000 1.014 133 R CA -0.576 55.542 56.100 0.030 0.000 0.907 133 R CB 0.166 30.496 30.300 0.050 0.000 1.146 133 R HN 0.434 nan 8.270 nan 0.000 0.499 134 I N 7.637 128.216 120.570 0.014 0.000 2.517 134 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 134 I C -1.669 174.464 176.117 0.027 0.000 1.106 134 I CA -1.835 59.476 61.300 0.017 0.000 1.402 134 I CB 0.619 38.626 38.000 0.011 0.000 1.399 134 I HN 0.568 nan 8.210 nan 0.000 0.535 135 P HA 0.058 nan 4.420 nan 0.000 0.277 135 P C -0.348 176.977 177.300 0.041 0.000 1.240 135 P CA -0.589 62.535 63.100 0.041 0.000 0.798 135 P CB 0.881 32.606 31.700 0.043 0.000 0.979 136 S N 1.829 117.559 115.700 0.049 0.000 2.808 136 S HA -0.074 4.396 4.470 -0.000 0.000 0.342 136 S C 0.906 175.532 174.600 0.044 0.000 1.154 136 S CA -0.184 58.050 58.200 0.057 0.000 1.476 136 S CB -1.214 62.026 63.200 0.067 0.000 1.290 136 S HN 0.441 nan 8.310 nan 0.000 0.582 137 K N 2.341 122.760 120.400 0.032 0.000 2.576 137 K HA 0.248 4.568 4.320 -0.000 0.000 0.209 137 K C -0.578 176.006 176.600 -0.027 0.000 1.049 137 K CA -0.621 55.670 56.287 0.006 0.000 1.140 137 K CB 0.383 32.885 32.500 0.002 0.000 0.871 137 K HN 0.339 nan 8.250 nan 0.000 0.479 138 T N 1.430 115.971 114.554 -0.022 0.000 3.187 138 T HA 0.163 4.513 4.350 -0.000 0.000 0.328 138 T C -0.716 173.878 174.700 -0.178 0.000 0.951 138 T CA -0.595 61.420 62.100 -0.143 0.000 1.049 138 T CB 1.581 70.356 68.868 -0.155 0.000 1.015 138 T HN 0.157 nan 8.240 nan 0.000 0.461 139 T N 2.829 117.246 114.554 -0.228 0.000 2.899 139 T HA 0.473 4.823 4.350 -0.000 0.000 0.295 139 T C -0.835 173.644 174.700 -0.370 0.000 1.033 139 T CA -0.230 61.778 62.100 -0.153 0.000 1.084 139 T CB 0.410 69.202 68.868 -0.127 0.000 0.979 139 T HN 0.440 nan 8.240 nan 0.000 0.532 140 Y N 1.446 121.643 120.300 -0.172 0.000 2.332 140 Y HA 0.349 4.899 4.550 -0.000 0.000 0.325 140 Y C -2.219 173.632 175.900 -0.081 0.000 1.054 140 Y CA -2.544 55.385 58.100 -0.284 0.000 1.119 140 Y CB 1.598 39.698 38.460 -0.601 0.000 1.168 140 Y HN 0.458 nan 8.280 nan 0.000 0.439 141 P HA -0.061 nan 4.420 nan 0.000 0.269 141 P C 0.754 178.243 177.300 0.314 0.000 1.215 141 P CA 0.278 63.484 63.100 0.178 0.000 0.780 141 P CB 1.151 32.937 31.700 0.144 0.000 0.898 142 H N 2.451 121.673 119.070 0.253 0.000 2.390 142 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 142 H C 1.695 177.301 175.328 0.463 0.000 1.106 142 H CA 2.620 58.932 56.048 0.440 0.000 1.297 142 H CB -0.320 29.674 29.762 0.388 0.000 1.375 142 H HN 0.485 nan 8.280 nan 0.000 0.509 143 S N 0.318 116.296 115.700 0.463 0.000 2.380 143 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 143 S C 2.170 176.923 174.600 0.255 0.000 1.043 143 S CA 1.499 59.908 58.200 0.349 0.000 1.038 143 S CB -1.422 61.937 63.200 0.265 0.000 0.872 143 S HN 0.498 nan 8.310 nan 0.000 0.456 144 F N 2.010 122.005 119.950 0.074 0.000 2.065 144 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 144 F C 1.899 177.642 175.800 -0.095 0.000 1.112 144 F CA 1.501 59.477 58.000 -0.039 0.000 1.212 144 F CB -0.719 38.211 39.000 -0.115 0.000 0.975 144 F HN 0.187 nan 8.300 nan 0.000 0.476 145 F N 0.969 120.938 119.950 0.031 0.000 2.154 145 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 145 F C 2.415 178.200 175.800 -0.026 0.000 1.087 145 F CA 1.885 59.796 58.000 -0.149 0.000 1.274 145 F CB -0.553 38.244 39.000 -0.337 0.000 1.009 145 F HN 0.091 nan 8.300 nan 0.000 0.485 146 E N 0.066 120.401 120.200 0.225 0.000 2.047 146 E HA -0.207 4.142 4.350 -0.000 0.000 0.191 146 E C 1.995 178.662 176.600 0.112 0.000 0.987 146 E CA 1.422 57.975 56.400 0.256 0.000 0.799 146 E CB -0.325 29.515 29.700 0.233 0.000 0.752 146 E HN 0.523 nan 8.360 nan 0.000 0.449 147 E N 0.844 121.050 120.200 0.010 0.000 2.118 147 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 147 E C 1.964 178.492 176.600 -0.122 0.000 0.992 147 E CA 0.814 57.181 56.400 -0.056 0.000 0.804 147 E CB 0.028 29.675 29.700 -0.088 0.000 0.741 147 E HN 0.154 nan 8.360 nan 0.000 0.458 148 Q N -0.578 119.080 119.800 -0.238 0.000 2.444 148 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 148 Q C 1.022 176.998 176.000 -0.039 0.000 0.948 148 Q CA 0.832 56.498 55.803 -0.230 0.000 0.946 148 Q CB 0.790 29.247 28.738 -0.469 0.000 1.027 148 Q HN 0.424 nan 8.270 nan 0.000 0.513 149 G N 1.240 110.071 108.800 0.051 0.000 2.182 149 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.248 149 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.248 149 G C 0.335 175.315 174.900 0.134 0.000 1.042 149 G CA 0.344 45.502 45.100 0.097 0.000 0.775 149 G HN 0.439 nan 8.290 nan 0.000 0.501 150 F N 0.101 120.068 119.950 0.029 0.000 2.202 150 F HA 0.034 4.561 4.527 0.000 0.000 0.301 150 F C 1.865 177.504 175.800 -0.268 0.000 1.082 150 F CA 1.817 59.745 58.000 -0.121 0.000 1.313 150 F CB 0.056 38.973 39.000 -0.139 0.000 1.024 150 F HN 0.310 nan 8.300 nan 0.000 0.495 151 Y N -0.630 119.689 120.300 0.031 0.000 2.607 151 Y HA 0.197 4.747 4.550 -0.000 0.000 0.266 151 Y C 1.568 177.427 175.900 -0.067 0.000 1.178 151 Y CA -0.419 57.637 58.100 -0.072 0.000 1.226 151 Y CB -0.954 37.527 38.460 0.036 0.000 1.144 151 Y HN -0.023 nan 8.280 nan 0.000 0.528 152 N N 0.431 119.163 118.700 0.054 0.000 2.142 152 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 152 N C 1.638 177.138 175.510 -0.015 0.000 1.023 152 N CA 1.183 54.248 53.050 0.025 0.000 0.852 152 N CB -0.264 38.230 38.487 0.012 0.000 0.998 152 N HN 0.385 nan 8.380 nan 0.000 0.424 153 L N 0.557 121.745 121.223 -0.058 0.000 2.265 153 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 153 L C 0.573 177.416 176.870 -0.043 0.000 1.117 153 L CA 0.329 55.131 54.840 -0.063 0.000 0.782 153 L CB -0.245 41.754 42.059 -0.099 0.000 0.914 153 L HN 0.080 nan 8.230 nan 0.000 0.441 154 L N 1.148 122.352 121.223 -0.031 0.000 2.416 154 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 154 L C 0.954 177.817 176.870 -0.012 0.000 1.161 154 L CA -0.405 54.428 54.840 -0.011 0.000 0.845 154 L CB 0.646 42.712 42.059 0.010 0.000 1.119 154 L HN 0.215 nan 8.230 nan 0.000 0.464 155 D N 1.033 121.425 120.400 -0.013 0.000 2.363 155 D HA -0.122 4.517 4.640 -0.000 0.000 0.220 155 D C 0.635 176.919 176.300 -0.027 0.000 0.994 155 D CA 0.490 54.480 54.000 -0.017 0.000 0.890 155 D CB -0.295 40.498 40.800 -0.011 0.000 0.906 155 D HN 0.733 nan 8.370 nan 0.000 0.530 156 N N -0.496 118.179 118.700 -0.041 0.000 2.517 156 N HA 0.104 4.844 4.740 -0.000 0.000 0.285 156 N C 1.016 176.465 175.510 -0.102 0.000 1.528 156 N CA -0.631 52.377 53.050 -0.070 0.000 0.892 156 N CB 0.923 39.361 38.487 -0.082 0.000 1.356 156 N HN -0.159 nan 8.380 nan 0.000 0.495 157 K N 1.798 122.161 120.400 -0.060 0.000 2.031 157 K HA -0.325 3.995 4.320 -0.000 0.000 0.228 157 K C 1.140 177.653 176.600 -0.146 0.000 1.050 157 K CA 2.442 58.699 56.287 -0.051 0.000 0.980 157 K CB -0.086 32.411 32.500 -0.005 0.000 0.738 157 K HN 0.402 nan 8.250 nan 0.000 0.451 158 E N -0.040 120.085 120.200 -0.124 0.000 2.338 158 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 158 E C 2.177 178.669 176.600 -0.181 0.000 1.007 158 E CA 0.838 57.148 56.400 -0.150 0.000 0.849 158 E CB 0.025 29.667 29.700 -0.096 0.000 0.774 158 E HN 0.467 nan 8.360 nan 0.000 0.506 159 Q N 0.846 120.537 119.800 -0.182 0.000 1.994 159 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 159 Q C 2.235 178.060 176.000 -0.291 0.000 0.976 159 Q CA 1.292 56.984 55.803 -0.184 0.000 0.828 159 Q CB -0.129 28.522 28.738 -0.144 0.000 0.894 159 Q HN 0.244 nan 8.270 nan 0.000 0.432 160 A N 1.394 123.920 122.820 -0.489 0.000 1.851 160 A HA -0.219 4.100 4.320 -0.000 0.000 0.216 160 A C 2.068 179.322 177.584 -0.550 0.000 1.195 160 A CA 1.733 53.176 52.037 -0.990 0.000 0.622 160 A CB -1.049 17.091 19.000 -1.433 0.000 0.831 160 A HN 0.537 nan 8.150 nan 0.000 0.444 161 I N 0.201 120.456 120.570 -0.525 0.000 2.181 161 I HA -0.332 3.838 4.170 -0.000 0.000 0.247 161 I C 2.552 178.482 176.117 -0.313 0.000 1.081 161 I CA 1.871 62.880 61.300 -0.485 0.000 1.340 161 I CB -0.425 37.282 38.000 -0.488 0.000 1.036 161 I HN 0.280 nan 8.210 nan 0.000 0.417 162 S N 0.427 115.975 115.700 -0.254 0.000 2.428 162 S HA 0.004 4.474 4.470 -0.000 0.000 0.230 162 S C 2.199 176.712 174.600 -0.146 0.000 1.014 162 S CA 0.932 59.010 58.200 -0.202 0.000 0.957 162 S CB -0.170 62.941 63.200 -0.149 0.000 0.784 162 S HN 0.546 nan 8.310 nan 0.000 0.499 163 A N 2.237 125.006 122.820 -0.085 0.000 1.873 163 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 163 A C 2.008 179.673 177.584 0.135 0.000 1.186 163 A CA 1.022 53.101 52.037 0.070 0.000 0.616 163 A CB -0.589 18.541 19.000 0.217 0.000 0.823 163 A HN 0.371 nan 8.150 nan 0.000 0.442 164 I N 0.215 120.905 120.570 0.201 0.000 2.142 164 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 164 I C 2.294 178.354 176.117 -0.095 0.000 1.078 164 I CA 1.790 63.207 61.300 0.195 0.000 1.343 164 I CB -1.277 36.927 38.000 0.340 0.000 1.046 164 I HN 0.383 nan 8.210 nan 0.000 0.405 165 K N 0.330 120.482 120.400 -0.413 0.000 2.026 165 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 165 K C 1.711 178.112 176.600 -0.332 0.000 1.048 165 K CA 1.505 57.316 56.287 -0.792 0.000 0.929 165 K CB -0.117 31.776 32.500 -1.012 0.000 0.713 165 K HN 0.333 nan 8.250 nan 0.000 0.439 166 D N -0.319 119.967 120.400 -0.189 0.000 2.213 166 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 166 D C 1.945 178.234 176.300 -0.018 0.000 0.961 166 D CA 0.862 54.811 54.000 -0.085 0.000 0.853 166 D CB 0.042 40.800 40.800 -0.069 0.000 0.967 166 D HN 0.318 nan 8.370 nan 0.000 0.496 167 G N 1.166 109.972 108.800 0.009 0.000 2.404 167 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 167 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 167 G C 1.778 176.714 174.900 0.061 0.000 1.174 167 G CA 0.113 45.245 45.100 0.052 0.000 0.780 167 G HN 0.219 nan 8.290 nan 0.000 0.537 168 I N 1.395 122.008 120.570 0.071 0.000 2.361 168 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 168 I C 3.194 179.368 176.117 0.095 0.000 1.133 168 I CA 0.826 62.183 61.300 0.096 0.000 1.413 168 I CB -0.071 38.014 38.000 0.143 0.000 1.073 168 I HN 0.253 nan 8.210 nan 0.000 0.424 169 A N 0.792 123.662 122.820 0.084 0.000 1.969 169 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 169 A C 2.150 179.770 177.584 0.061 0.000 1.169 169 A CA 1.100 53.187 52.037 0.082 0.000 0.635 169 A CB -0.379 18.658 19.000 0.061 0.000 0.810 169 A HN 0.297 nan 8.150 nan 0.000 0.445 170 I N -1.057 119.541 120.570 0.047 0.000 2.617 170 I HA 0.048 4.217 4.170 -0.000 0.000 0.256 170 I C 1.508 177.652 176.117 0.045 0.000 1.167 170 I CA 1.507 62.831 61.300 0.040 0.000 1.469 170 I CB -1.410 36.609 38.000 0.032 0.000 1.098 170 I HN 0.522 nan 8.210 nan 0.000 0.436 171 G N 2.238 111.071 108.800 0.055 0.000 2.580 171 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.204 171 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.204 171 G C 0.014 174.949 174.900 0.059 0.000 1.107 171 G CA -0.496 44.638 45.100 0.058 0.000 0.881 171 G HN 0.300 nan 8.290 nan 0.000 0.497 172 K N -0.103 120.337 120.400 0.067 0.000 2.132 172 K HA 0.452 4.772 4.320 -0.000 0.000 0.241 172 K C -0.071 176.580 176.600 0.085 0.000 1.000 172 K CA -1.011 55.320 56.287 0.074 0.000 0.911 172 K CB 0.853 33.399 32.500 0.078 0.000 1.093 172 K HN 0.150 nan 8.250 nan 0.000 0.460 173 N N 1.810 120.570 118.700 0.099 0.000 2.462 173 N HA 0.131 4.871 4.740 -0.000 0.000 0.242 173 N C -0.906 174.679 175.510 0.125 0.000 1.010 173 N CA -0.155 52.969 53.050 0.124 0.000 0.939 173 N CB 1.488 40.058 38.487 0.138 0.000 1.127 173 N HN 0.287 nan 8.380 nan 0.000 0.509 174 V N 3.056 123.033 119.914 0.106 0.000 2.881 174 V HA 0.693 4.813 4.120 -0.000 0.000 0.316 174 V C -0.628 175.498 176.094 0.054 0.000 1.070 174 V CA -0.607 61.734 62.300 0.067 0.000 0.976 174 V CB 1.763 33.620 31.823 0.056 0.000 1.038 174 V HN 0.446 nan 8.190 nan 0.000 0.446 175 I N 4.528 125.097 120.570 -0.001 0.000 2.569 175 I HA 0.464 4.633 4.170 -0.000 0.000 0.290 175 I C -1.107 174.984 176.117 -0.042 0.000 1.088 175 I CA -0.886 60.388 61.300 -0.043 0.000 1.047 175 I CB 2.348 40.281 38.000 -0.112 0.000 1.237 175 I HN 0.411 nan 8.210 nan 0.000 0.421 176 V N 5.023 124.927 119.914 -0.016 0.000 2.357 176 V HA 0.449 4.569 4.120 -0.000 0.000 0.284 176 V C 0.071 176.136 176.094 -0.049 0.000 1.018 176 V CA -0.512 61.801 62.300 0.021 0.000 0.841 176 V CB 1.014 32.926 31.823 0.148 0.000 0.991 176 V HN 0.977 nan 8.190 nan 0.000 0.437 177 C N 2.279 121.527 119.300 -0.087 0.000 2.973 177 C HA 1.127 5.587 4.460 -0.000 0.000 0.329 177 C C 0.461 175.319 174.990 -0.221 0.000 1.327 177 C CA -0.126 58.831 59.018 -0.102 0.000 1.632 177 C CB 1.211 28.914 27.740 -0.061 0.000 2.098 177 C HN 1.390 nan 8.230 nan 0.000 0.469 178 G N -0.710 108.005 108.800 -0.140 0.000 2.345 178 G HA2 0.568 4.527 3.960 -0.000 0.000 0.285 178 G HA3 0.568 4.527 3.960 -0.000 0.000 0.285 178 G C -0.440 174.491 174.900 0.051 0.000 1.297 178 G CA 0.028 44.974 45.100 -0.256 0.000 0.875 178 G HN 1.625 nan 8.290 nan 0.000 0.506 179 G N -1.205 107.632 108.800 0.062 0.000 2.588 179 G HA2 0.522 4.482 3.960 -0.000 0.000 0.281 179 G HA3 0.522 4.482 3.960 -0.000 0.000 0.281 179 G C 0.163 175.076 174.900 0.022 0.000 1.236 179 G CA 0.407 45.557 45.100 0.084 0.000 0.969 179 G HN 0.926 nan 8.290 nan 0.000 0.504 180 T N 0.293 114.751 114.554 -0.159 0.000 2.769 180 T HA 0.437 4.787 4.350 -0.000 0.000 0.293 180 T C 1.027 175.727 174.700 -0.000 0.000 0.931 180 T CA 1.199 63.245 62.100 -0.090 0.000 1.139 180 T CB 0.499 69.268 68.868 -0.166 0.000 0.881 180 T HN 1.770 nan 8.240 nan 0.000 0.532 181 G N 2.565 111.395 108.800 0.051 0.000 2.325 181 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.248 181 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.248 181 G C 0.543 175.463 174.900 0.033 0.000 1.108 181 G CA 0.030 45.142 45.100 0.020 0.000 0.881 181 G HN 0.961 nan 8.290 nan 0.000 0.494 182 S N -1.326 114.409 115.700 0.058 0.000 2.603 182 S HA 0.496 4.966 4.470 -0.000 0.000 0.232 182 S C 1.838 176.476 174.600 0.064 0.000 1.016 182 S CA 0.975 59.205 58.200 0.049 0.000 0.976 182 S CB 0.972 64.177 63.200 0.009 0.000 0.921 182 S HN 2.325 nan 8.310 nan 0.000 0.516 183 G N 2.192 111.039 108.800 0.078 0.000 2.132 183 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.228 183 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.228 183 G C 0.701 175.674 174.900 0.121 0.000 1.000 183 G CA 0.398 45.566 45.100 0.113 0.000 0.693 183 G HN 0.474 nan 8.290 nan 0.000 0.515 184 K N -0.495 119.954 120.400 0.082 0.000 2.015 184 K HA -0.153 4.167 4.320 -0.000 0.000 0.216 184 K C 2.565 179.225 176.600 0.099 0.000 1.052 184 K CA 2.132 58.464 56.287 0.075 0.000 0.937 184 K CB -0.463 32.053 32.500 0.027 0.000 0.719 184 K HN 0.368 nan 8.250 nan 0.000 0.446 185 T N 0.800 115.397 114.554 0.071 0.000 2.788 185 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 185 T C 1.956 176.705 174.700 0.082 0.000 1.044 185 T CA 1.779 63.912 62.100 0.055 0.000 1.139 185 T CB -0.369 68.524 68.868 0.041 0.000 0.867 185 T HN 0.316 nan 8.240 nan 0.000 0.454 186 T N 1.027 115.662 114.554 0.135 0.000 2.788 186 T HA -0.106 4.243 4.350 -0.000 0.000 0.268 186 T C 1.594 176.453 174.700 0.266 0.000 1.044 186 T CA 1.098 63.318 62.100 0.200 0.000 1.139 186 T CB -0.436 68.566 68.868 0.224 0.000 0.867 186 T HN 0.447 nan 8.240 nan 0.000 0.454 187 Y N 1.441 121.767 120.300 0.045 0.000 2.133 187 Y HA -0.001 4.548 4.550 -0.000 0.000 0.287 187 Y C 2.170 178.000 175.900 -0.116 0.000 1.134 187 Y CA 0.600 58.552 58.100 -0.246 0.000 1.133 187 Y CB -0.623 37.551 38.460 -0.477 0.000 0.987 187 Y HN 0.161 nan 8.280 nan 0.000 0.502 188 I N 0.224 120.693 120.570 -0.169 0.000 2.264 188 I HA -0.354 3.816 4.170 -0.000 0.000 0.248 188 I C 2.194 178.200 176.117 -0.185 0.000 1.111 188 I CA 1.621 62.786 61.300 -0.225 0.000 1.382 188 I CB -0.271 37.685 38.000 -0.073 0.000 1.060 188 I HN 0.250 nan 8.210 nan 0.000 0.418 189 K N 0.443 120.783 120.400 -0.100 0.000 2.032 189 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 189 K C 2.219 178.765 176.600 -0.089 0.000 1.048 189 K CA 2.022 58.249 56.287 -0.100 0.000 0.927 189 K CB -0.298 32.179 32.500 -0.039 0.000 0.712 189 K HN 0.520 nan 8.250 nan 0.000 0.441 190 S N 1.509 117.197 115.700 -0.020 0.000 2.382 190 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 190 S C 1.390 175.929 174.600 -0.103 0.000 1.027 190 S CA 0.715 58.944 58.200 0.047 0.000 0.991 190 S CB -0.977 62.421 63.200 0.329 0.000 0.823 190 S HN 0.399 nan 8.310 nan 0.000 0.469 194 F N 2.398 122.277 119.950 -0.119 0.000 2.664 194 F HA 0.111 4.638 4.527 -0.000 0.000 0.297 194 F C 1.089 176.883 175.800 -0.009 0.000 1.164 194 F CA 0.373 58.328 58.000 -0.076 0.000 1.472 194 F CB -0.068 38.879 39.000 -0.088 0.000 1.108 194 F HN -0.094 nan 8.300 nan 0.000 0.596 195 I N 1.654 122.314 120.570 0.150 0.000 2.395 195 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 195 I C -2.153 174.129 176.117 0.275 0.000 1.023 195 I CA -2.261 59.153 61.300 0.190 0.000 1.350 195 I CB 0.550 38.618 38.000 0.113 0.000 1.409 195 I HN -0.343 nan 8.210 nan 0.000 0.507 196 P HA -0.063 nan 4.420 nan 0.000 0.260 196 P C 0.113 177.508 177.300 0.159 0.000 1.172 196 P CA 0.053 63.238 63.100 0.142 0.000 0.760 196 P CB 0.356 32.124 31.700 0.113 0.000 0.773 197 K N 2.419 122.768 120.400 -0.084 0.000 2.442 197 K HA -0.151 4.169 4.320 -0.000 0.000 0.198 197 K C 0.691 177.239 176.600 -0.088 0.000 1.044 197 K CA 1.459 57.522 56.287 -0.374 0.000 0.948 197 K CB -0.193 32.138 32.500 -0.281 0.000 0.762 197 K HN 0.234 nan 8.250 nan 0.000 0.472 198 E N 1.516 121.739 120.200 0.038 0.000 2.371 198 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 198 E C -0.165 176.519 176.600 0.141 0.000 1.012 198 E CA 0.368 56.813 56.400 0.075 0.000 0.860 198 E CB 0.104 29.836 29.700 0.053 0.000 0.811 198 E HN 0.346 nan 8.360 nan 0.000 0.502 199 E N 1.296 121.625 120.200 0.216 0.000 2.415 199 E HA -0.005 4.345 4.350 -0.000 0.000 0.262 199 E C 0.124 176.866 176.600 0.238 0.000 1.038 199 E CA 0.088 56.616 56.400 0.213 0.000 0.921 199 E CB 0.689 30.512 29.700 0.207 0.000 0.950 199 E HN 0.043 nan 8.360 nan 0.000 0.438 200 R N 3.237 123.828 120.500 0.152 0.000 2.215 200 R HA 0.321 4.660 4.340 -0.000 0.000 0.336 200 R C -0.514 175.861 176.300 0.125 0.000 0.996 200 R CA -0.335 55.847 56.100 0.138 0.000 0.847 200 R CB 0.215 30.567 30.300 0.087 0.000 1.127 200 R HN 0.448 nan 8.270 nan 0.000 0.465 201 I N 5.884 126.550 120.570 0.159 0.000 2.437 201 I HA 0.347 4.517 4.170 -0.000 0.000 0.298 201 I C 0.041 176.261 176.117 0.172 0.000 0.984 201 I CA -0.826 60.575 61.300 0.168 0.000 1.214 201 I CB 1.749 39.893 38.000 0.241 0.000 1.365 201 I HN 0.517 nan 8.210 nan 0.000 0.469 202 I N 4.965 125.618 120.570 0.139 0.000 2.468 202 I HA 0.229 4.398 4.170 -0.000 0.000 0.285 202 I C -0.098 176.081 176.117 0.103 0.000 1.039 202 I CA -0.266 61.092 61.300 0.097 0.000 1.074 202 I CB 1.978 40.007 38.000 0.049 0.000 1.228 202 I HN 0.612 nan 8.210 nan 0.000 0.436 203 S N 6.809 122.576 115.700 0.111 0.000 2.718 203 S HA 0.857 5.326 4.470 -0.000 0.000 0.300 203 S C -0.605 173.961 174.600 -0.056 0.000 1.117 203 S CA -0.696 57.539 58.200 0.060 0.000 1.002 203 S CB 2.451 65.730 63.200 0.132 0.000 1.092 203 S HN 0.479 nan 8.310 nan 0.000 0.542 204 I N 1.276 121.809 120.570 -0.063 0.000 2.563 204 I HA 0.393 4.563 4.170 -0.000 0.000 0.285 204 I C -0.715 175.382 176.117 -0.032 0.000 1.123 204 I CA -0.266 61.002 61.300 -0.054 0.000 1.059 204 I CB 1.703 39.766 38.000 0.105 0.000 1.229 204 I HN 0.947 nan 8.210 nan 0.000 0.442 205 E N 4.563 124.606 120.200 -0.261 0.000 2.446 205 E HA 0.359 4.708 4.350 -0.000 0.000 0.276 205 E C -1.134 175.125 176.600 -0.568 0.000 0.969 205 E CA -0.750 55.506 56.400 -0.241 0.000 0.800 205 E CB 2.113 31.737 29.700 -0.128 0.000 1.341 205 E HN 0.523 nan 8.360 nan 0.000 0.460 206 D N 0.051 120.076 120.400 -0.626 0.000 2.369 206 D HA 0.087 4.727 4.640 -0.000 0.000 0.211 206 D C -0.301 175.936 176.300 -0.106 0.000 1.077 206 D CA -0.040 53.550 54.000 -0.683 0.000 0.842 206 D CB 0.696 41.127 40.800 -0.615 0.000 0.947 206 D HN 0.242 nan 8.370 nan 0.000 0.509 207 T N 0.667 115.276 114.554 0.090 0.000 3.483 207 T HA 0.064 4.414 4.350 -0.000 0.000 0.329 207 T C -1.143 173.715 174.700 0.264 0.000 1.014 207 T CA -0.696 61.465 62.100 0.103 0.000 1.056 207 T CB 2.285 71.183 68.868 0.049 0.000 1.090 207 T HN 0.073 nan 8.240 nan 0.000 0.460 208 E N 3.033 123.423 120.200 0.316 0.000 2.311 208 E HA -0.010 4.340 4.350 -0.000 0.000 0.247 208 E C 0.563 177.278 176.600 0.192 0.000 1.215 208 E CA 0.734 57.383 56.400 0.414 0.000 0.957 208 E CB 0.320 30.177 29.700 0.263 0.000 1.020 208 E HN 0.632 nan 8.360 nan 0.000 0.461 209 E N 3.495 123.786 120.200 0.151 0.000 2.288 209 E HA 0.147 4.497 4.350 -0.000 0.000 0.200 209 E C 0.318 176.942 176.600 0.039 0.000 0.880 209 E CA -0.285 56.161 56.400 0.076 0.000 0.971 209 E CB 0.279 30.012 29.700 0.056 0.000 0.954 209 E HN 0.503 nan 8.360 nan 0.000 0.489 210 I N 1.984 122.565 120.570 0.017 0.000 2.872 210 I HA -0.045 4.125 4.170 -0.000 0.000 0.291 210 I C -0.280 175.796 176.117 -0.069 0.000 1.216 210 I CA 0.167 61.416 61.300 -0.086 0.000 1.424 210 I CB 0.566 38.471 38.000 -0.159 0.000 1.351 210 I HN -0.149 nan 8.210 nan 0.000 0.592 211 V N 6.114 125.902 119.914 -0.210 0.000 2.789 211 V HA 0.324 4.444 4.120 -0.000 0.000 0.311 211 V C -0.775 175.086 176.094 -0.388 0.000 1.073 211 V CA -0.591 61.624 62.300 -0.142 0.000 0.921 211 V CB 1.883 33.650 31.823 -0.093 0.000 1.009 211 V HN 0.331 nan 8.190 nan 0.000 0.426 212 F N 3.565 123.359 119.950 -0.260 0.000 2.329 212 F HA 0.460 4.987 4.527 -0.000 0.000 0.362 212 F C 1.334 176.984 175.800 -0.251 0.000 1.113 212 F CA -0.498 57.293 58.000 -0.349 0.000 1.212 212 F CB 0.879 39.369 39.000 -0.851 0.000 1.509 212 F HN 0.415 nan 8.300 nan 0.000 0.546 213 K N 0.470 120.750 120.400 -0.201 0.000 2.314 213 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 213 K C 0.873 177.202 176.600 -0.452 0.000 1.045 213 K CA 0.718 56.795 56.287 -0.349 0.000 0.988 213 K CB 0.225 32.412 32.500 -0.522 0.000 0.783 213 K HN 0.618 nan 8.250 nan 0.000 0.484 214 H N -1.170 117.928 119.070 0.046 0.000 2.827 214 H HA 0.162 4.718 4.556 -0.000 0.000 0.269 214 H C -0.059 175.183 175.328 -0.142 0.000 1.031 214 H CA 0.082 56.121 56.048 -0.016 0.000 1.202 214 H CB 0.592 30.329 29.762 -0.042 0.000 1.511 214 H HN 0.095 nan 8.280 nan 0.000 0.517 215 H N -0.183 118.966 119.070 0.131 0.000 2.679 215 H HA 0.339 4.894 4.556 -0.000 0.000 0.367 215 H C 0.693 176.137 175.328 0.194 0.000 1.162 215 H CA -0.530 55.621 56.048 0.170 0.000 1.181 215 H CB 2.226 32.127 29.762 0.233 0.000 1.693 215 H HN -0.112 nan 8.280 nan 0.000 0.538 216 K N 0.425 121.008 120.400 0.305 0.000 2.399 216 K HA 0.093 4.412 4.320 -0.000 0.000 0.196 216 K C 0.160 176.933 176.600 0.289 0.000 1.103 216 K CA 0.022 56.485 56.287 0.293 0.000 0.986 216 K CB 0.734 33.319 32.500 0.142 0.000 0.952 216 K HN 0.296 nan 8.250 nan 0.000 0.541 217 N N 1.236 120.099 118.700 0.272 0.000 2.546 217 N HA 0.099 4.839 4.740 -0.000 0.000 0.238 217 N C -1.526 174.090 175.510 0.176 0.000 0.984 217 N CA -0.239 52.888 53.050 0.127 0.000 0.935 217 N CB 0.295 38.841 38.487 0.099 0.000 1.122 217 N HN 0.057 nan 8.380 nan 0.000 0.510 218 Y N -0.965 119.257 120.300 -0.130 0.000 2.713 218 Y HA 0.614 5.164 4.550 -0.000 0.000 0.335 218 Y C -1.332 174.403 175.900 -0.274 0.000 1.222 218 Y CA -0.997 56.955 58.100 -0.246 0.000 1.061 218 Y CB 0.934 39.020 38.460 -0.624 0.000 1.314 218 Y HN 0.063 nan 8.280 nan 0.000 0.453 219 T N 1.698 116.097 114.554 -0.257 0.000 2.993 219 T HA 0.360 4.710 4.350 -0.000 0.000 0.312 219 T C -1.501 173.140 174.700 -0.098 0.000 1.115 219 T CA -0.987 60.964 62.100 -0.249 0.000 1.027 219 T CB 1.889 70.669 68.868 -0.148 0.000 1.116 219 T HN 0.629 nan 8.240 nan 0.000 0.464 220 Q N 2.275 122.037 119.800 -0.065 0.000 2.293 220 Q HA 0.697 5.037 4.340 -0.000 0.000 0.261 220 Q C -0.968 174.935 176.000 -0.162 0.000 0.960 220 Q CA -0.733 55.009 55.803 -0.101 0.000 0.882 220 Q CB 2.031 30.793 28.738 0.040 0.000 1.275 220 Q HN 0.463 nan 8.270 nan 0.000 0.445 221 L N 2.919 123.927 121.223 -0.359 0.000 2.346 221 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 221 L C -1.072 175.548 176.870 -0.416 0.000 1.006 221 L CA -0.739 53.991 54.840 -0.184 0.000 0.817 221 L CB 1.046 43.077 42.059 -0.045 0.000 1.272 221 L HN 0.565 nan 8.230 nan 0.000 0.421 222 F N 2.106 122.047 119.950 -0.015 0.000 2.556 222 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 222 F C -0.016 175.732 175.800 -0.087 0.000 1.106 222 F CA -0.763 57.152 58.000 -0.141 0.000 0.911 222 F CB 1.743 40.655 39.000 -0.145 0.000 1.190 222 F HN 0.235 nan 8.300 nan 0.000 0.448 223 F N -0.026 120.051 119.950 0.211 0.000 2.572 223 F HA 1.038 5.565 4.527 -0.000 0.000 0.342 223 F C 0.131 175.985 175.800 0.091 0.000 1.064 223 F CA -1.446 56.624 58.000 0.117 0.000 1.008 223 F CB 1.560 40.605 39.000 0.075 0.000 1.303 223 F HN 0.773 nan 8.300 nan 0.000 0.492 224 G N -0.780 108.273 108.800 0.422 0.000 2.326 224 G HA2 0.515 4.474 3.960 -0.000 0.000 0.478 224 G HA3 0.515 4.474 3.960 -0.000 0.000 0.478 224 G C -0.388 174.584 174.900 0.121 0.000 1.551 224 G CA -0.198 45.052 45.100 0.250 0.000 0.946 224 G HN 2.309 nan 8.290 nan 0.000 0.671 225 G N 0.978 109.819 108.800 0.069 0.000 2.552 225 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 225 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 225 G C 1.047 175.969 174.900 0.037 0.000 1.174 225 G CA 1.004 46.118 45.100 0.023 0.000 0.955 225 G HN 1.572 nan 8.290 nan 0.000 0.546 226 N N 0.522 119.242 118.700 0.033 0.000 2.392 226 N HA 0.215 4.955 4.740 -0.000 0.000 0.177 226 N C 0.386 175.925 175.510 0.048 0.000 1.066 226 N CA 0.089 53.158 53.050 0.032 0.000 0.895 226 N CB 0.291 38.791 38.487 0.022 0.000 0.988 226 N HN 0.369 nan 8.380 nan 0.000 0.457 227 I N 2.266 122.881 120.570 0.075 0.000 2.337 227 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 227 I C 0.885 177.081 176.117 0.131 0.000 1.046 227 I CA -0.089 61.272 61.300 0.101 0.000 1.324 227 I CB -0.134 37.943 38.000 0.129 0.000 1.409 227 I HN 0.028 nan 8.210 nan 0.000 0.494 228 T N 1.287 115.880 114.554 0.065 0.000 2.927 228 T HA 0.228 4.578 4.350 -0.000 0.000 0.281 228 T C 1.242 175.898 174.700 -0.074 0.000 0.998 228 T CA -0.494 61.587 62.100 -0.033 0.000 1.019 228 T CB 1.848 70.672 68.868 -0.074 0.000 1.061 228 T HN 0.497 nan 8.240 nan 0.000 0.518 229 S N 0.720 116.151 115.700 -0.449 0.000 2.374 229 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 229 S C 2.370 176.911 174.600 -0.099 0.000 1.037 229 S CA 1.652 59.596 58.200 -0.427 0.000 1.024 229 S CB -1.227 61.465 63.200 -0.847 0.000 0.861 229 S HN 0.936 nan 8.310 nan 0.000 0.456 230 A N 1.368 124.128 122.820 -0.100 0.000 1.940 230 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 230 A C 1.876 179.466 177.584 0.010 0.000 1.176 230 A CA 1.992 54.017 52.037 -0.020 0.000 0.631 230 A CB -0.853 18.144 19.000 -0.005 0.000 0.814 230 A HN 0.599 nan 8.150 nan 0.000 0.446 231 D N -0.339 120.073 120.400 0.019 0.000 2.097 231 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 231 D C 2.076 178.409 176.300 0.056 0.000 0.989 231 D CA 1.568 55.592 54.000 0.041 0.000 0.827 231 D CB -0.707 40.127 40.800 0.056 0.000 0.966 231 D HN 0.462 nan 8.370 nan 0.000 0.456 232 C N 0.559 119.911 119.300 0.087 0.000 2.425 232 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 232 C C 2.691 177.716 174.990 0.059 0.000 1.280 232 C CA -0.064 59.011 59.018 0.095 0.000 1.744 232 C CB -0.951 26.889 27.740 0.166 0.000 1.989 232 C HN 0.294 nan 8.230 nan 0.000 0.491 233 L N 1.730 122.983 121.223 0.050 0.000 2.046 233 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 233 L C 2.523 179.395 176.870 0.003 0.000 1.077 233 L CA 1.917 56.773 54.840 0.026 0.000 0.747 233 L CB -0.841 41.234 42.059 0.026 0.000 0.896 233 L HN 0.312 nan 8.230 nan 0.000 0.432 234 K N -1.457 118.948 120.400 0.009 0.000 2.147 234 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 234 K C 2.270 178.876 176.600 0.009 0.000 1.049 234 K CA 1.498 57.786 56.287 0.002 0.000 0.936 234 K CB -0.155 32.351 32.500 0.010 0.000 0.722 234 K HN 0.428 nan 8.250 nan 0.000 0.446 235 S N -0.014 115.697 115.700 0.020 0.000 2.414 235 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 235 S C 2.226 176.837 174.600 0.018 0.000 1.022 235 S CA 0.981 59.193 58.200 0.021 0.000 0.958 235 S CB -0.561 62.657 63.200 0.031 0.000 0.797 235 S HN 0.573 nan 8.310 nan 0.000 0.493 236 C N 1.608 120.917 119.300 0.016 0.000 2.398 236 C HA -0.003 4.457 4.460 -0.000 0.000 0.276 236 C C 2.526 177.524 174.990 0.014 0.000 1.222 236 C CA 1.091 60.116 59.018 0.012 0.000 1.746 236 C CB -1.794 25.949 27.740 0.005 0.000 2.039 236 C HN 0.702 nan 8.230 nan 0.000 0.470 237 L N 0.072 121.296 121.223 0.001 0.000 2.187 237 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 237 L C 2.005 178.908 176.870 0.055 0.000 1.100 237 L CA 1.212 56.069 54.840 0.029 0.000 0.765 237 L CB -0.561 41.500 42.059 0.003 0.000 0.904 237 L HN 0.452 nan 8.230 nan 0.000 0.437 241 P HA 0.304 nan 4.420 nan 0.000 0.276 241 P C -0.561 176.799 177.300 0.101 0.000 1.252 241 P CA -0.103 63.048 63.100 0.085 0.000 0.802 241 P CB 1.214 32.963 31.700 0.083 0.000 1.035 242 D N -0.199 120.256 120.400 0.092 0.000 2.380 242 D HA 0.080 4.720 4.640 -0.000 0.000 0.212 242 D C 0.446 176.803 176.300 0.095 0.000 1.021 242 D CA 0.730 54.782 54.000 0.087 0.000 0.884 242 D CB 0.615 41.464 40.800 0.081 0.000 1.001 242 D HN 0.228 nan 8.370 nan 0.000 0.506 243 R N 0.267 120.821 120.500 0.089 0.000 2.740 243 R HA 0.584 4.924 4.340 -0.000 0.000 0.273 243 R C -0.759 175.584 176.300 0.072 0.000 0.998 243 R CA -0.596 55.549 56.100 0.074 0.000 0.900 243 R CB 2.121 32.446 30.300 0.041 0.000 1.223 243 R HN -0.098 nan 8.270 nan 0.000 0.466 244 I N 3.175 123.783 120.570 0.062 0.000 2.447 244 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 244 I C -0.214 175.947 176.117 0.073 0.000 1.023 244 I CA -0.535 60.801 61.300 0.059 0.000 1.083 244 I CB 1.942 39.956 38.000 0.023 0.000 1.245 244 I HN 0.329 nan 8.210 nan 0.000 0.434 245 I N 6.935 127.542 120.570 0.061 0.000 2.359 245 I HA 0.258 4.428 4.170 -0.000 0.000 0.284 245 I C -0.827 175.314 176.117 0.040 0.000 1.018 245 I CA -0.729 60.594 61.300 0.038 0.000 1.173 245 I CB 1.679 39.674 38.000 -0.009 0.000 1.326 245 I HN 0.308 nan 8.210 nan 0.000 0.462 246 L N 6.674 127.926 121.223 0.049 0.000 2.259 246 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 246 L C 1.266 178.130 176.870 -0.010 0.000 1.051 246 L CA 0.338 55.199 54.840 0.035 0.000 0.824 246 L CB 0.845 42.926 42.059 0.037 0.000 1.206 246 L HN 0.718 nan 8.230 nan 0.000 0.429 247 G N 4.421 113.230 108.800 0.015 0.000 2.766 247 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.222 247 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.222 247 G C 0.246 175.130 174.900 -0.027 0.000 1.225 247 G CA 1.312 46.414 45.100 0.003 0.000 0.784 247 G HN 0.756 nan 8.290 nan 0.000 0.631 248 E N -1.752 118.438 120.200 -0.017 0.000 2.354 248 E HA 0.518 4.868 4.350 -0.000 0.000 0.283 248 E C -1.118 175.418 176.600 -0.107 0.000 0.938 248 E CA -0.890 55.453 56.400 -0.095 0.000 0.777 248 E CB 0.756 30.386 29.700 -0.117 0.000 1.222 248 E HN 0.149 nan 8.360 nan 0.000 0.423 249 L N 3.665 124.776 121.223 -0.188 0.000 2.331 249 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 249 L C 1.062 177.855 176.870 -0.129 0.000 1.106 249 L CA -0.277 54.454 54.840 -0.182 0.000 0.824 249 L CB 0.688 42.584 42.059 -0.271 0.000 1.142 249 L HN 0.723 nan 8.230 nan 0.000 0.443 250 R N 0.702 121.149 120.500 -0.087 0.000 2.437 250 R HA 0.159 4.499 4.340 -0.000 0.000 0.184 250 R C 0.758 177.041 176.300 -0.028 0.000 0.850 250 R CA 0.642 56.713 56.100 -0.049 0.000 1.073 250 R CB 0.670 30.952 30.300 -0.029 0.000 1.336 250 R HN 0.789 nan 8.270 nan 0.000 0.640 251 S N -0.867 114.815 115.700 -0.031 0.000 4.228 251 S HA 0.230 4.700 4.470 -0.000 0.000 0.207 251 S C 1.289 175.904 174.600 0.026 0.000 1.152 251 S CA -0.255 57.943 58.200 -0.004 0.000 1.645 251 S CB 0.274 63.467 63.200 -0.010 0.000 1.307 251 S HN -0.061 nan 8.310 nan 0.000 0.761 252 S N 2.186 117.906 115.700 0.033 0.000 2.387 252 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 252 S C 1.704 176.384 174.600 0.134 0.000 1.035 252 S CA 2.014 60.265 58.200 0.086 0.000 1.014 252 S CB -0.885 62.354 63.200 0.065 0.000 0.836 252 S HN 0.697 nan 8.310 nan 0.000 0.466 253 E N 2.185 122.422 120.200 0.062 0.000 2.169 253 E HA -0.216 4.133 4.350 -0.000 0.000 0.202 253 E C 2.109 178.814 176.600 0.174 0.000 1.016 253 E CA 1.226 57.669 56.400 0.071 0.000 0.817 253 E CB -0.714 28.972 29.700 -0.023 0.000 0.736 253 E HN 0.539 nan 8.360 nan 0.000 0.462 254 A N 0.568 123.490 122.820 0.170 0.000 1.940 254 A HA -0.309 4.011 4.320 -0.000 0.000 0.221 254 A C 2.172 180.043 177.584 0.479 0.000 1.190 254 A CA 1.968 54.171 52.037 0.276 0.000 0.647 254 A CB -1.001 18.105 19.000 0.176 0.000 0.821 254 A HN 0.440 nan 8.150 nan 0.000 0.457 255 Y N 1.255 121.715 120.300 0.266 0.000 2.114 255 Y HA -0.210 4.339 4.550 -0.000 0.000 0.284 255 Y C 2.039 178.092 175.900 0.256 0.000 1.143 255 Y CA 1.838 60.107 58.100 0.281 0.000 1.135 255 Y CB -0.479 38.088 38.460 0.180 0.000 0.980 255 Y HN 0.414 nan 8.280 nan 0.000 0.499 256 D N -0.462 119.968 120.400 0.051 0.000 2.123 256 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 256 D C 2.114 178.395 176.300 -0.032 0.000 0.992 256 D CA 1.688 55.639 54.000 -0.082 0.000 0.833 256 D CB -0.745 40.066 40.800 0.019 0.000 0.954 256 D HN 0.432 nan 8.370 nan 0.000 0.455 257 F N 1.110 121.059 119.950 -0.001 0.000 2.134 257 F HA -0.277 4.250 4.527 -0.001 0.000 0.299 257 F C 2.295 178.111 175.800 0.026 0.000 1.097 257 F CA 1.025 59.041 58.000 0.027 0.000 1.264 257 F CB -0.477 38.593 39.000 0.116 0.000 1.001 257 F HN -0.104 nan 8.300 nan 0.000 0.479 258 Y N 1.858 122.140 120.300 -0.030 0.000 2.081 258 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 258 Y C 2.380 178.035 175.900 -0.408 0.000 1.163 258 Y CA 2.225 60.134 58.100 -0.319 0.000 1.135 258 Y CB -1.258 37.018 38.460 -0.308 0.000 0.970 258 Y HN 0.113 nan 8.280 nan 0.000 0.498 259 N N -0.029 118.296 118.700 -0.625 0.000 2.104 259 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 259 N C 2.023 177.239 175.510 -0.489 0.000 1.024 259 N CA 1.841 54.493 53.050 -0.662 0.000 0.853 259 N CB -0.526 37.653 38.487 -0.513 0.000 1.008 259 N HN 0.329 nan 8.380 nan 0.000 0.424 260 V N 2.226 121.886 119.914 -0.424 0.000 2.332 260 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 260 V C 2.530 178.399 176.094 -0.374 0.000 1.055 260 V CA 1.206 63.273 62.300 -0.388 0.000 1.038 260 V CB -0.561 30.990 31.823 -0.452 0.000 0.651 260 V HN 0.270 nan 8.190 nan 0.000 0.450 261 L N -0.977 119.939 121.223 -0.512 0.000 2.079 261 L HA -0.273 4.066 4.340 -0.000 0.000 0.210 261 L C 2.578 179.286 176.870 -0.270 0.000 1.081 261 L CA 1.726 56.336 54.840 -0.385 0.000 0.752 261 L CB -0.601 41.225 42.059 -0.387 0.000 0.896 261 L HN 0.426 nan 8.230 nan 0.000 0.433 262 C N -0.473 118.597 119.300 -0.385 0.000 2.450 262 C HA -0.080 4.380 4.460 -0.000 0.000 0.279 262 C C 2.752 177.623 174.990 -0.199 0.000 1.335 262 C CA 0.993 59.817 59.018 -0.324 0.000 1.749 262 C CB -0.709 26.726 27.740 -0.509 0.000 1.963 262 C HN 0.642 nan 8.230 nan 0.000 0.501 263 S N 0.372 115.974 115.700 -0.163 0.000 2.906 263 S HA 0.272 4.742 4.470 -0.000 0.000 0.234 263 S C 1.064 175.652 174.600 -0.021 0.000 0.973 263 S CA 0.636 58.798 58.200 -0.064 0.000 1.036 263 S CB -1.050 62.152 63.200 0.003 0.000 0.798 263 S HN 1.033 nan 8.310 nan 0.000 0.498 264 G N 1.211 109.981 108.800 -0.051 0.000 2.372 264 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.290 264 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.290 264 G C -0.298 174.551 174.900 -0.084 0.000 0.965 264 G CA 0.200 45.265 45.100 -0.059 0.000 1.263 264 G HN 0.767 nan 8.290 nan 0.000 0.498 265 H N -0.888 118.131 119.070 -0.086 0.000 2.463 265 H HA 0.460 5.015 4.556 -0.000 0.000 0.332 265 H C 1.277 176.581 175.328 -0.040 0.000 1.127 265 H CA -0.172 55.838 56.048 -0.063 0.000 1.238 265 H CB 1.634 31.349 29.762 -0.078 0.000 1.478 265 H HN 0.198 nan 8.280 nan 0.000 0.499 266 K N 2.022 122.460 120.400 0.062 0.000 2.056 266 K HA -0.172 4.148 4.320 -0.000 0.000 0.225 266 K C 0.301 176.937 176.600 0.061 0.000 1.053 266 K CA 2.056 58.373 56.287 0.050 0.000 0.966 266 K CB -0.401 32.133 32.500 0.056 0.000 0.735 266 K HN 0.838 nan 8.250 nan 0.000 0.455 267 G N -3.417 105.430 108.800 0.078 0.000 2.579 267 G HA2 0.469 4.429 3.960 -0.000 0.000 0.292 267 G HA3 0.469 4.429 3.960 -0.000 0.000 0.292 267 G C -1.488 173.456 174.900 0.074 0.000 1.484 267 G CA -0.333 44.808 45.100 0.069 0.000 0.813 267 G HN 0.091 nan 8.290 nan 0.000 0.515 268 T N 0.620 115.226 114.554 0.088 0.000 2.933 268 T HA 0.648 4.998 4.350 -0.000 0.000 0.305 268 T C -0.615 174.177 174.700 0.153 0.000 1.092 268 T CA -0.417 61.758 62.100 0.126 0.000 1.008 268 T CB 1.444 70.400 68.868 0.148 0.000 1.102 268 T HN 0.459 nan 8.240 nan 0.000 0.469 269 L N 2.005 123.304 121.223 0.127 0.000 2.346 269 L HA 0.901 5.241 4.340 -0.000 0.000 0.274 269 L C 0.045 176.949 176.870 0.057 0.000 1.007 269 L CA -0.597 54.290 54.840 0.079 0.000 0.818 269 L CB 2.269 44.340 42.059 0.021 0.000 1.284 269 L HN 0.695 nan 8.230 nan 0.000 0.424 270 T N 0.197 114.751 114.554 -0.000 0.000 2.770 270 T HA 0.488 4.838 4.350 -0.000 0.000 0.323 270 T C -1.350 173.285 174.700 -0.109 0.000 1.683 270 T CA -0.273 61.775 62.100 -0.088 0.000 1.024 270 T CB 1.849 70.571 68.868 -0.243 0.000 1.557 270 T HN 0.791 nan 8.240 nan 0.000 0.494 271 T N 1.310 115.782 114.554 -0.138 0.000 2.900 271 T HA 0.818 5.168 4.350 -0.000 0.000 0.295 271 T C -0.677 173.901 174.700 -0.203 0.000 1.044 271 T CA -0.680 61.338 62.100 -0.138 0.000 0.995 271 T CB 1.326 70.139 68.868 -0.091 0.000 1.072 271 T HN 1.129 nan 8.240 nan 0.000 0.473 272 L N -0.183 120.916 121.223 -0.207 0.000 2.600 272 L HA 0.691 5.030 4.340 -0.000 0.000 0.257 272 L C -1.435 175.327 176.870 -0.180 0.000 1.048 272 L CA -1.466 53.225 54.840 -0.248 0.000 0.869 272 L CB 1.699 43.634 42.059 -0.207 0.000 1.482 272 L HN 0.835 nan 8.230 nan 0.000 0.408 273 H N 1.036 120.076 119.070 -0.050 0.000 2.723 273 H HA 0.784 5.340 4.556 -0.000 0.000 0.294 273 H C -0.095 175.221 175.328 -0.020 0.000 1.079 273 H CA 0.233 56.266 56.048 -0.025 0.000 1.411 273 H CB 1.325 31.085 29.762 -0.003 0.000 1.439 273 H HN 0.881 nan 8.280 nan 0.000 0.474 274 A N 2.088 124.988 122.820 0.134 0.000 2.581 274 A HA 0.580 4.899 4.320 -0.000 0.000 0.290 274 A C 0.743 178.437 177.584 0.182 0.000 1.119 274 A CA -0.177 51.917 52.037 0.096 0.000 0.670 274 A CB 0.813 19.824 19.000 0.017 0.000 1.280 274 A HN 0.735 nan 8.150 nan 0.000 0.425 275 G N -0.624 108.241 108.800 0.109 0.000 3.192 275 G HA2 0.513 4.473 3.960 -0.000 0.000 0.239 275 G HA3 0.513 4.473 3.960 -0.000 0.000 0.239 275 G C 0.255 174.960 174.900 -0.324 0.000 1.084 275 G CA 1.104 46.238 45.100 0.058 0.000 0.784 275 G HN 1.987 nan 8.290 nan 0.000 0.540 276 S N -2.080 113.515 115.700 -0.174 0.000 2.643 276 S HA 0.426 4.896 4.470 -0.000 0.000 0.266 276 S C 0.773 175.288 174.600 -0.143 0.000 1.130 276 S CA 0.580 58.622 58.200 -0.263 0.000 0.817 276 S CB 0.810 63.887 63.200 -0.205 0.000 1.107 276 S HN 0.317 nan 8.310 nan 0.000 0.471 277 S N 0.668 116.282 115.700 -0.144 0.000 2.359 277 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 277 S C 1.664 176.121 174.600 -0.238 0.000 1.038 277 S CA 2.450 60.498 58.200 -0.253 0.000 1.051 277 S CB -1.006 62.106 63.200 -0.146 0.000 0.944 277 S HN 0.851 nan 8.310 nan 0.000 0.433 278 E N 0.926 121.104 120.200 -0.037 0.000 2.118 278 E HA -0.153 4.196 4.350 -0.000 0.000 0.195 278 E C 2.039 178.665 176.600 0.043 0.000 0.992 278 E CA 1.851 58.306 56.400 0.091 0.000 0.804 278 E CB -0.388 29.357 29.700 0.074 0.000 0.741 278 E HN 0.738 nan 8.360 nan 0.000 0.458 279 E N -0.538 119.644 120.200 -0.029 0.000 2.106 279 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 279 E C 2.007 178.567 176.600 -0.066 0.000 0.984 279 E CA 0.745 57.130 56.400 -0.025 0.000 0.806 279 E CB -0.179 29.505 29.700 -0.027 0.000 0.750 279 E HN 0.385 nan 8.360 nan 0.000 0.458 280 A N 0.984 123.709 122.820 -0.158 0.000 1.883 280 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 280 A C 1.937 179.343 177.584 -0.296 0.000 1.186 280 A CA 1.275 53.151 52.037 -0.267 0.000 0.624 280 A CB -0.955 17.794 19.000 -0.419 0.000 0.822 280 A HN 0.203 nan 8.150 nan 0.000 0.444 281 F N -0.036 119.779 119.950 -0.225 0.000 2.046 281 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 281 F C 2.314 177.946 175.800 -0.282 0.000 1.123 281 F CA 1.485 59.320 58.000 -0.274 0.000 1.199 281 F CB -0.407 38.473 39.000 -0.200 0.000 0.972 281 F HN 0.131 nan 8.300 nan 0.000 0.474 282 I N -0.222 120.383 120.570 0.058 0.000 2.087 282 I HA -0.404 3.766 4.170 -0.000 0.000 0.240 282 I C 2.587 178.696 176.117 -0.014 0.000 1.054 282 I CA 1.450 62.772 61.300 0.038 0.000 1.311 282 I CB -0.482 37.574 38.000 0.093 0.000 1.024 282 I HN 0.069 nan 8.210 nan 0.000 0.402 283 R N 1.141 121.615 120.500 -0.043 0.000 2.103 283 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 283 R C 2.112 178.322 176.300 -0.151 0.000 1.142 283 R CA 1.725 57.786 56.100 -0.065 0.000 0.960 283 R CB -0.875 29.381 30.300 -0.072 0.000 0.858 283 R HN 0.349 nan 8.270 nan 0.000 0.439 284 L N -0.704 120.329 121.223 -0.316 0.000 1.994 284 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 284 L C 2.477 179.074 176.870 -0.456 0.000 1.071 284 L CA 1.547 56.061 54.840 -0.543 0.000 0.745 284 L CB -0.747 40.610 42.059 -1.171 0.000 0.892 284 L HN 0.309 nan 8.230 nan 0.000 0.431 285 A N -0.177 122.372 122.820 -0.450 0.000 1.892 285 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 285 A C 1.353 178.924 177.584 -0.022 0.000 1.188 285 A CA 1.343 53.220 52.037 -0.267 0.000 0.631 285 A CB -0.711 17.914 19.000 -0.625 0.000 0.822 285 A HN 0.437 nan 8.150 nan 0.000 0.447 289 S N 3.106 118.853 115.700 0.079 0.000 2.399 289 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 289 S C 1.887 176.488 174.600 0.001 0.000 1.022 289 S CA 1.601 59.823 58.200 0.036 0.000 0.983 289 S CB -0.788 62.484 63.200 0.121 0.000 0.803 289 S HN 0.761 nan 8.310 nan 0.000 0.480 290 S N 1.709 117.425 115.700 0.027 0.000 2.500 290 S HA -0.031 4.439 4.470 -0.000 0.000 0.239 290 S C 0.715 175.316 174.600 0.001 0.000 0.989 290 S CA 0.244 58.454 58.200 0.016 0.000 0.951 290 S CB -0.864 62.352 63.200 0.028 0.000 0.759 290 S HN 0.616 nan 8.310 nan 0.000 0.523 291 N N 1.461 120.150 118.700 -0.019 0.000 2.472 291 N HA 0.188 4.928 4.740 -0.000 0.000 0.277 291 N C 0.779 176.222 175.510 -0.112 0.000 1.081 291 N CA 0.370 53.401 53.050 -0.031 0.000 0.973 291 N CB 1.532 40.038 38.487 0.031 0.000 1.105 291 N HN 0.227 nan 8.380 nan 0.000 0.470 292 S N 3.670 119.342 115.700 -0.047 0.000 2.389 292 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 292 S C 1.765 176.306 174.600 -0.099 0.000 1.048 292 S CA 1.839 60.011 58.200 -0.048 0.000 1.117 292 S CB -0.713 62.485 63.200 -0.003 0.000 1.020 292 S HN 0.803 nan 8.310 nan 0.000 0.430 293 A N 0.713 123.480 122.820 -0.089 0.000 2.292 293 A HA 0.308 4.628 4.320 -0.000 0.000 0.209 293 A C 1.686 179.047 177.584 -0.371 0.000 1.209 293 A CA 1.197 53.181 52.037 -0.089 0.000 0.746 293 A CB -0.771 18.351 19.000 0.203 0.000 0.764 293 A HN 0.617 nan 8.150 nan 0.000 0.492 294 A N -1.769 120.751 122.820 -0.500 0.000 2.503 294 A HA 0.485 4.805 4.320 -0.000 0.000 0.263 294 A C 1.911 179.388 177.584 -0.177 0.000 1.258 294 A CA 0.847 52.598 52.037 -0.476 0.000 0.936 294 A CB -0.480 18.169 19.000 -0.585 0.000 1.070 294 A HN 0.612 nan 8.150 nan 0.000 0.522 295 R N -0.415 120.015 120.500 -0.117 0.000 2.193 295 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 295 R C 1.456 177.743 176.300 -0.022 0.000 1.110 295 R CA 2.104 58.173 56.100 -0.051 0.000 0.988 295 R CB -1.824 28.455 30.300 -0.035 0.000 0.871 295 R HN 0.873 nan 8.270 nan 0.000 0.458 296 N N -0.594 118.097 118.700 -0.016 0.000 2.220 296 N HA 0.476 5.216 4.740 -0.000 0.000 0.195 296 N C 0.716 176.240 175.510 0.023 0.000 1.123 296 N CA 0.474 53.530 53.050 0.009 0.000 0.874 296 N CB 0.150 38.648 38.487 0.018 0.000 0.995 296 N HN 0.818 nan 8.380 nan 0.000 0.498 297 I N 1.130 121.711 120.570 0.018 0.000 2.352 297 I HA 0.769 4.939 4.170 -0.000 0.000 0.290 297 I C 0.925 177.073 176.117 0.052 0.000 1.036 297 I CA -1.032 60.293 61.300 0.041 0.000 1.336 297 I CB -0.640 37.391 38.000 0.052 0.000 1.407 297 I HN 0.734 nan 8.210 nan 0.000 0.497 298 K N 3.855 124.291 120.400 0.059 0.000 2.286 298 K HA 0.378 4.698 4.320 -0.000 0.000 0.256 298 K C 0.632 177.307 176.600 0.126 0.000 0.999 298 K CA 0.551 56.892 56.287 0.089 0.000 0.908 298 K CB -0.079 32.464 32.500 0.072 0.000 0.981 298 K HN 1.106 nan 8.250 nan 0.000 0.500 299 F N 1.603 121.554 119.950 0.001 0.000 2.039 299 F HA -0.033 4.493 4.527 -0.001 0.000 0.294 299 F C 2.996 178.799 175.800 0.005 0.000 1.130 299 F CA 2.992 60.994 58.000 0.003 0.000 1.189 299 F CB -0.599 38.400 39.000 -0.001 0.000 0.983 299 F HN 0.784 nan 8.300 nan 0.000 0.471 300 E N 0.239 120.510 120.200 0.117 0.000 2.333 300 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 300 E C 2.100 178.662 176.600 -0.063 0.000 1.010 300 E CA 1.631 58.027 56.400 -0.006 0.000 0.841 300 E CB -1.705 28.031 29.700 0.059 0.000 0.757 300 E HN 0.699 nan 8.360 nan 0.000 0.508 301 S N 0.453 116.131 115.700 -0.038 0.000 2.335 301 S HA 0.083 4.553 4.470 -0.000 0.000 0.216 301 S C 2.260 176.796 174.600 -0.107 0.000 1.032 301 S CA 1.402 59.580 58.200 -0.038 0.000 1.000 301 S CB -0.339 62.864 63.200 0.006 0.000 0.928 301 S HN 0.433 nan 8.310 nan 0.000 0.434 302 L N 0.911 122.045 121.223 -0.148 0.000 1.956 302 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 302 L C 2.549 179.356 176.870 -0.104 0.000 1.073 302 L CA 1.529 56.244 54.840 -0.209 0.000 0.762 302 L CB -0.702 41.277 42.059 -0.134 0.000 0.889 302 L HN 0.445 nan 8.230 nan 0.000 0.433 303 I N -0.359 120.092 120.570 -0.199 0.000 2.113 303 I HA -0.403 3.766 4.170 -0.000 0.000 0.242 303 I C 2.679 178.719 176.117 -0.129 0.000 1.057 303 I CA 1.940 63.143 61.300 -0.162 0.000 1.314 303 I CB -0.453 37.357 38.000 -0.317 0.000 1.022 303 I HN 0.445 nan 8.210 nan 0.000 0.408 304 E N 0.824 120.936 120.200 -0.147 0.000 2.153 304 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 304 E C 2.213 178.762 176.600 -0.085 0.000 0.988 304 E CA 1.204 57.528 56.400 -0.127 0.000 0.811 304 E CB -0.181 29.469 29.700 -0.083 0.000 0.746 304 E HN 0.565 nan 8.360 nan 0.000 0.466 305 G N 0.346 109.081 108.800 -0.107 0.000 2.459 305 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 305 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 305 G C 1.234 176.093 174.900 -0.069 0.000 1.183 305 G CA 0.860 45.888 45.100 -0.119 0.000 0.776 305 G HN 0.241 nan 8.290 nan 0.000 0.552 306 F N 1.036 120.939 119.950 -0.079 0.000 2.084 306 F HA 0.075 4.602 4.527 -0.000 0.000 0.296 306 F C 2.733 178.634 175.800 0.168 0.000 1.111 306 F CA 1.434 59.516 58.000 0.137 0.000 1.224 306 F CB -0.187 38.964 39.000 0.252 0.000 0.991 306 F HN -0.030 nan 8.300 nan 0.000 0.471 307 K N 0.079 120.437 120.400 -0.069 0.000 2.228 307 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 307 K C 1.216 177.832 176.600 0.026 0.000 1.045 307 K CA 1.692 57.720 56.287 -0.432 0.000 0.931 307 K CB -0.361 31.749 32.500 -0.650 0.000 0.727 307 K HN 0.342 nan 8.250 nan 0.000 0.458 308 D N -0.012 120.425 120.400 0.062 0.000 2.271 308 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 308 D C 1.831 178.205 176.300 0.124 0.000 0.967 308 D CA 0.673 54.723 54.000 0.083 0.000 0.867 308 D CB 0.217 41.044 40.800 0.045 0.000 0.960 308 D HN 0.181 nan 8.370 nan 0.000 0.509 309 L N 0.315 121.638 121.223 0.167 0.000 2.316 309 L HA 0.108 4.447 4.340 -0.000 0.000 0.207 309 L C 0.667 177.657 176.870 0.201 0.000 1.070 309 L CA 0.050 54.977 54.840 0.146 0.000 0.820 309 L CB 0.341 42.460 42.059 0.099 0.000 0.992 309 L HN -0.116 nan 8.230 nan 0.000 0.466 310 I N 1.478 122.238 120.570 0.317 0.000 2.598 310 I HA -0.022 4.147 4.170 -0.000 0.000 0.284 310 I C 0.358 176.654 176.117 0.299 0.000 1.140 310 I CA 0.434 61.922 61.300 0.314 0.000 1.420 310 I CB -0.131 38.081 38.000 0.354 0.000 1.387 310 I HN 0.139 nan 8.210 nan 0.000 0.553 314 V N 5.280 125.116 119.914 -0.130 0.000 2.370 314 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 314 V C -0.055 176.019 176.094 -0.032 0.000 1.029 314 V CA -0.389 61.871 62.300 -0.066 0.000 0.870 314 V CB 1.444 33.292 31.823 0.042 0.000 0.984 314 V HN 0.600 nan 8.190 nan 0.000 0.451 315 H N 5.823 124.827 119.070 -0.109 0.000 2.457 315 H HA 0.608 5.164 4.556 0.000 0.000 0.335 315 H C -1.217 174.009 175.328 -0.170 0.000 1.115 315 H CA -0.712 55.265 56.048 -0.119 0.000 1.219 315 H CB 1.714 31.413 29.762 -0.106 0.000 1.471 315 H HN 0.535 nan 8.280 nan 0.000 0.491 316 I N 5.196 125.359 120.570 -0.677 0.000 2.406 316 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 316 I C 0.339 176.206 176.117 -0.417 0.000 0.999 316 I CA -0.996 60.053 61.300 -0.419 0.000 1.124 316 I CB 1.511 39.364 38.000 -0.246 0.000 1.289 316 I HN 0.639 nan 8.210 nan 0.000 0.441 317 N N 4.449 123.058 118.700 -0.151 0.000 2.285 317 N HA 0.013 4.753 4.740 -0.000 0.000 0.262 317 N C 0.621 176.102 175.510 -0.049 0.000 1.299 317 N CA 0.083 53.078 53.050 -0.091 0.000 0.930 317 N CB 0.230 38.706 38.487 -0.020 0.000 1.157 317 N HN 0.437 nan 8.380 nan 0.000 0.532 318 H N -1.753 117.398 119.070 0.136 0.000 2.568 318 H HA 0.005 4.561 4.556 -0.000 0.000 0.275 318 H C -0.022 175.266 175.328 -0.066 0.000 1.028 318 H CA 0.708 56.782 56.048 0.043 0.000 1.173 318 H CB -0.534 29.243 29.762 0.025 0.000 1.335 318 H HN 0.591 nan 8.280 nan 0.000 0.614 319 H N -0.303 118.810 119.070 0.071 0.000 2.549 319 H HA 0.196 4.751 4.556 -0.000 0.000 0.253 319 H C 0.162 175.509 175.328 0.032 0.000 1.170 319 H CA -0.589 55.487 56.048 0.046 0.000 0.943 319 H CB 0.250 30.029 29.762 0.029 0.000 1.849 319 H HN -0.009 nan 8.280 nan 0.000 0.603 320 K N 0.951 121.423 120.400 0.121 0.000 3.156 320 K HA -0.262 4.058 4.320 -0.000 0.000 0.266 320 K C -0.566 176.122 176.600 0.147 0.000 0.966 320 K CA 0.566 56.936 56.287 0.138 0.000 0.719 320 K CB -1.019 31.571 32.500 0.150 0.000 1.333 320 K HN 0.557 nan 8.250 nan 0.000 0.468 321 Q N -0.459 119.320 119.800 -0.035 0.000 2.359 321 Q HA 0.310 4.650 4.340 -0.000 0.000 0.274 321 Q C -0.976 174.704 176.000 -0.533 0.000 1.074 321 Q CA -0.903 54.727 55.803 -0.287 0.000 0.810 321 Q CB 2.706 31.350 28.738 -0.156 0.000 1.342 321 Q HN 0.366 nan 8.270 nan 0.000 0.427 322 C N 2.808 121.487 119.300 -1.036 0.000 2.555 322 C HA 0.174 4.634 4.460 -0.000 0.000 0.385 322 C C 0.503 175.287 174.990 -0.343 0.000 1.296 322 C CA -0.099 58.445 59.018 -0.789 0.000 1.757 322 C CB -0.848 26.237 27.740 -1.091 0.000 2.445 322 C HN 0.856 nan 8.230 nan 0.000 0.571 323 D N 2.809 123.127 120.400 -0.138 0.000 2.440 323 D HA 0.194 4.834 4.640 -0.000 0.000 0.216 323 D C -0.033 176.257 176.300 -0.017 0.000 1.150 323 D CA 0.216 54.177 54.000 -0.066 0.000 0.832 323 D CB -0.061 40.709 40.800 -0.051 0.000 0.992 323 D HN 0.789 nan 8.370 nan 0.000 0.502 324 E N -0.366 119.852 120.200 0.030 0.000 2.451 324 E HA 0.338 4.688 4.350 -0.000 0.000 0.295 324 E C -2.026 174.687 176.600 0.188 0.000 0.966 324 E CA -0.733 55.720 56.400 0.089 0.000 0.808 324 E CB 1.164 30.884 29.700 0.033 0.000 1.242 324 E HN 0.004 nan 8.360 nan 0.000 0.412 325 F N 5.875 125.868 119.950 0.072 0.000 2.809 325 F HA 0.339 4.866 4.527 -0.001 0.000 0.369 325 F C -1.596 174.297 175.800 0.154 0.000 1.225 325 F CA -0.580 57.490 58.000 0.117 0.000 1.201 325 F CB 0.582 39.650 39.000 0.113 0.000 1.527 325 F HN 0.539 nan 8.300 nan 0.000 0.565 326 Y N 5.903 126.191 120.300 -0.019 0.000 2.526 326 Y HA 0.506 5.055 4.550 -0.001 0.000 0.330 326 Y C -0.503 175.396 175.900 -0.002 0.000 1.156 326 Y CA 0.077 58.191 58.100 0.022 0.000 1.419 326 Y CB 0.415 38.869 38.460 -0.009 0.000 1.250 326 Y HN 0.393 nan 8.280 nan 0.000 0.540 327 I N 4.581 124.953 120.570 -0.330 0.000 3.108 327 I HA 0.662 4.832 4.170 -0.000 0.000 0.312 327 I C 0.150 176.067 176.117 -0.334 0.000 1.095 327 I CA -0.805 60.403 61.300 -0.153 0.000 1.000 327 I CB 1.433 39.470 38.000 0.063 0.000 1.229 327 I HN 0.782 nan 8.210 nan 0.000 0.454 328 K N 0.000 120.349 120.400 -0.084 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 328 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543