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 3fic_1_Z DATA FIRST_RESID 3 DATA SEQUENCE GEFIRTKPHV NVGTIGHVDH GKTTLTAALT FVTAAENPXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXAHVEYET AKRHYSHVDC PGHADYIKNM ITGAAQMDGA DATA SEQUENCE ILVVSAADGP MPQTREHILL ARQVGVPYIV VFMNKVDMVD DPELLDLVEM DATA SEQUENCE EVRDLLNQYE FPGDEVPVIR GSALLALEQM HRNPKTRRGE NEWVDKIWEL DATA SEQUENCE LDAIDEYIPT PVRDVDKPFL MPVEDVFTIT GRGTVATGRI ERGKVKVGDE DATA SEQUENCE VEIVGLAPET RKTVVTGVEM HRKTLQEGIA GDNVGVLLRG VSREEVERGQ DATA SEQUENCE VLAKPGSITP HTKFEASVYV LKKEEGGRHT GFFSGYRPQF YFRTTDVTGV DATA SEQUENCE VQLPPGVEMV MPGDNVTFTV ELIKPVALEE GLRFAIREGG RTVGAGVVTK DATA SEQUENCE ILE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.924 174.900 0.040 0.000 0.946 3 G CA 0.000 45.115 45.100 0.026 0.000 0.502 4 E N 0.534 120.757 120.200 0.037 0.000 2.221 4 E HA 0.611 4.961 4.350 0.000 0.000 0.268 4 E C -1.458 175.193 176.600 0.084 0.000 0.933 4 E CA -0.919 55.514 56.400 0.055 0.000 0.809 4 E CB 2.819 32.532 29.700 0.023 0.000 1.190 4 E HN 0.333 nan 8.360 nan 0.000 0.406 5 F N 3.134 123.063 119.950 -0.035 0.000 2.426 5 F HA 0.380 4.907 4.527 0.000 0.000 0.348 5 F C -1.152 174.610 175.800 -0.064 0.000 1.124 5 F CA -0.938 57.033 58.000 -0.049 0.000 1.008 5 F CB 0.651 39.612 39.000 -0.065 0.000 1.139 5 F HN 0.228 nan 8.300 nan 0.000 0.452 6 I N 6.292 126.562 120.570 -0.500 0.000 2.339 6 I HA 0.335 4.505 4.170 0.000 0.000 0.290 6 I C 0.133 176.018 176.117 -0.386 0.000 0.994 6 I CA -0.683 60.450 61.300 -0.279 0.000 1.191 6 I CB 1.288 39.161 38.000 -0.211 0.000 1.343 6 I HN 0.621 nan 8.210 nan 0.000 0.458 7 R N 4.292 124.760 120.500 -0.053 0.000 2.370 7 R HA 0.222 4.562 4.340 0.000 0.000 0.309 7 R C 0.637 176.910 176.300 -0.044 0.000 1.059 7 R CA 0.609 56.728 56.100 0.032 0.000 0.981 7 R CB 0.509 30.871 30.300 0.104 0.000 0.972 7 R HN 0.887 nan 8.270 nan 0.000 0.437 8 T N 0.036 114.556 114.554 -0.057 0.000 3.029 8 T HA 0.260 4.610 4.350 0.000 0.000 0.256 8 T C 0.153 174.856 174.700 0.005 0.000 0.914 8 T CA -0.298 61.780 62.100 -0.037 0.000 0.880 8 T CB 0.445 69.271 68.868 -0.069 0.000 1.246 8 T HN 0.438 nan 8.240 nan 0.000 0.523 9 K N 1.495 121.916 120.400 0.036 0.000 2.443 9 K HA 0.654 4.974 4.320 0.000 0.000 0.251 9 K C -3.133 173.512 176.600 0.075 0.000 0.972 9 K CA -2.413 53.907 56.287 0.055 0.000 0.833 9 K CB 1.830 34.375 32.500 0.075 0.000 1.317 9 K HN -0.069 nan 8.250 nan 0.000 0.441 10 P HA -0.010 nan 4.420 nan 0.000 0.268 10 P C -1.234 176.096 177.300 0.051 0.000 1.204 10 P CA 0.039 63.164 63.100 0.043 0.000 0.768 10 P CB 0.337 32.038 31.700 0.002 0.000 0.842 11 H N 2.386 121.464 119.070 0.013 0.000 2.502 11 H HA 0.552 5.108 4.556 0.000 0.000 0.327 11 H C -0.909 174.406 175.328 -0.021 0.000 1.099 11 H CA -0.289 55.785 56.048 0.043 0.000 1.323 11 H CB 0.593 30.414 29.762 0.098 0.000 1.450 11 H HN 0.047 nan 8.280 nan 0.000 0.502 12 V N 5.205 124.631 119.914 -0.814 0.000 2.841 12 V HA 0.266 4.386 4.120 0.000 0.000 0.310 12 V C -0.703 175.116 176.094 -0.458 0.000 1.090 12 V CA -1.164 60.838 62.300 -0.497 0.000 0.930 12 V CB 2.224 33.886 31.823 -0.268 0.000 1.014 12 V HN 0.863 nan 8.190 nan 0.000 0.425 13 N N 2.657 121.257 118.700 -0.166 0.000 2.424 13 N HA 0.696 5.436 4.740 0.000 0.000 0.271 13 N C -0.521 175.006 175.510 0.028 0.000 0.985 13 N CA -0.139 52.901 53.050 -0.016 0.000 0.921 13 N CB 2.476 40.998 38.487 0.058 0.000 1.149 13 N HN 0.645 nan 8.380 nan 0.000 0.492 14 V N -1.172 118.749 119.914 0.011 0.000 3.105 14 V HA 1.056 5.176 4.120 0.000 0.000 0.311 14 V C 0.224 176.157 176.094 -0.268 0.000 1.287 14 V CA -0.796 61.462 62.300 -0.069 0.000 1.066 14 V CB 1.651 33.452 31.823 -0.038 0.000 1.105 14 V HN 0.679 nan 8.190 nan 0.000 0.462 15 G N -0.319 108.238 108.800 -0.406 0.000 2.506 15 G HA2 0.647 4.607 3.960 0.000 0.000 0.292 15 G HA3 0.647 4.607 3.960 0.000 0.000 0.292 15 G C -0.895 173.752 174.900 -0.421 0.000 1.425 15 G CA 0.036 44.753 45.100 -0.638 0.000 0.788 15 G HN 1.493 nan 8.290 nan 0.000 0.490 16 T N -0.816 113.579 114.554 -0.265 0.000 2.797 16 T HA 0.728 5.079 4.350 0.000 0.000 0.279 16 T C 0.219 174.885 174.700 -0.056 0.000 0.991 16 T CA -0.534 61.530 62.100 -0.060 0.000 0.979 16 T CB 1.285 70.206 68.868 0.088 0.000 0.943 16 T HN 1.147 nan 8.240 nan 0.000 0.444 17 I N -1.127 119.433 120.570 -0.015 0.000 3.206 17 I HA 0.993 5.163 4.170 0.000 0.000 0.313 17 I C 0.071 176.282 176.117 0.157 0.000 1.103 17 I CA -1.268 60.042 61.300 0.016 0.000 0.985 17 I CB 2.001 39.988 38.000 -0.022 0.000 1.240 17 I HN 1.110 nan 8.210 nan 0.000 0.464 18 G N 0.614 109.643 108.800 0.382 0.000 2.334 18 G HA2 0.083 4.043 3.960 0.000 0.000 0.566 18 G HA3 0.083 4.043 3.960 0.000 0.000 0.566 18 G C -1.535 173.368 174.900 0.005 0.000 1.413 18 G CA -0.915 44.287 45.100 0.171 0.000 0.993 18 G HN 1.194 nan 8.290 nan 0.000 0.642 19 H N -0.647 118.226 119.070 -0.328 0.000 2.948 19 H HA 0.343 4.899 4.556 0.000 0.000 0.351 19 H C 1.233 176.333 175.328 -0.380 0.000 1.079 19 H CA 1.104 56.837 56.048 -0.524 0.000 1.407 19 H CB 1.147 30.377 29.762 -0.887 0.000 1.373 19 H HN 1.015 nan 8.280 nan 0.000 0.605 20 V N 4.404 123.891 119.914 -0.712 0.000 2.644 20 V HA -0.093 4.027 4.120 0.000 0.000 0.305 20 V C 0.417 176.473 176.094 -0.063 0.000 1.053 20 V CA 1.451 63.568 62.300 -0.306 0.000 1.186 20 V CB -0.273 31.399 31.823 -0.253 0.000 0.895 20 V HN 1.216 nan 8.190 nan 0.000 0.490 21 D N 2.398 122.830 120.400 0.053 0.000 2.911 21 D HA -0.203 4.437 4.640 0.000 0.000 0.199 21 D C 0.907 177.358 176.300 0.252 0.000 1.041 21 D CA 1.766 55.850 54.000 0.139 0.000 1.013 21 D CB -1.441 39.446 40.800 0.146 0.000 1.093 21 D HN 0.958 nan 8.370 nan 0.000 0.431 22 H N -1.074 118.039 119.070 0.072 0.000 2.547 22 H HA 0.262 4.818 4.556 0.000 0.000 0.272 22 H C 1.869 177.235 175.328 0.063 0.000 0.989 22 H CA 0.721 56.814 56.048 0.075 0.000 1.214 22 H CB 0.471 30.293 29.762 0.100 0.000 1.389 22 H HN 0.323 nan 8.280 nan 0.000 0.577 23 G N 0.664 109.561 108.800 0.163 0.000 2.155 23 G HA2 -0.192 3.768 3.960 0.000 0.000 0.130 23 G HA3 -0.192 3.768 3.960 0.000 0.000 0.130 23 G C 0.912 175.854 174.900 0.071 0.000 1.027 23 G CA 0.021 45.180 45.100 0.098 0.000 0.705 23 G HN 0.247 nan 8.290 nan 0.000 0.496 24 K N -0.064 120.378 120.400 0.071 0.000 2.032 24 K HA -0.084 4.236 4.320 0.000 0.000 0.209 24 K C 2.485 179.101 176.600 0.027 0.000 1.048 24 K CA 1.988 58.306 56.287 0.051 0.000 0.927 24 K CB -0.292 32.229 32.500 0.035 0.000 0.712 24 K HN 0.303 nan 8.250 nan 0.000 0.441 25 T N 0.613 115.175 114.554 0.013 0.000 2.821 25 T HA -0.084 4.266 4.350 0.000 0.000 0.267 25 T C 1.922 176.606 174.700 -0.026 0.000 1.046 25 T CA 1.567 63.669 62.100 0.002 0.000 1.139 25 T CB -0.254 68.617 68.868 0.006 0.000 0.871 25 T HN 0.271 nan 8.240 nan 0.000 0.454 26 T N 2.397 116.931 114.554 -0.034 0.000 2.777 26 T HA 0.012 4.362 4.350 0.000 0.000 0.266 26 T C 1.863 176.491 174.700 -0.120 0.000 1.040 26 T CA 0.635 62.692 62.100 -0.071 0.000 1.141 26 T CB -0.380 68.450 68.868 -0.063 0.000 0.868 26 T HN 0.119 nan 8.240 nan 0.000 0.444 27 L N 1.283 122.434 121.223 -0.121 0.000 2.093 27 L HA -0.036 4.304 4.340 0.000 0.000 0.208 27 L C 2.420 179.136 176.870 -0.257 0.000 1.085 27 L CA 1.804 56.508 54.840 -0.227 0.000 0.755 27 L CB -1.287 40.622 42.059 -0.249 0.000 0.904 27 L HN 0.156 nan 8.230 nan 0.000 0.435 28 T N -0.029 114.413 114.554 -0.188 0.000 2.684 28 T HA -0.174 4.176 4.350 0.000 0.000 0.267 28 T C 1.907 176.471 174.700 -0.226 0.000 1.036 28 T CA 1.471 63.392 62.100 -0.298 0.000 1.148 28 T CB -0.545 68.219 68.868 -0.173 0.000 0.863 28 T HN 0.533 nan 8.240 nan 0.000 0.436 29 A N 1.386 124.142 122.820 -0.107 0.000 1.902 29 A HA 0.182 4.502 4.320 0.000 0.000 0.217 29 A C 2.653 180.249 177.584 0.020 0.000 1.181 29 A CA 1.801 53.848 52.037 0.017 0.000 0.623 29 A CB -1.107 17.905 19.000 0.020 0.000 0.818 29 A HN 0.504 nan 8.150 nan 0.000 0.443 30 A N -0.196 122.529 122.820 -0.159 0.000 1.902 30 A HA -0.070 4.250 4.320 0.000 0.000 0.217 30 A C 2.166 179.598 177.584 -0.254 0.000 1.181 30 A CA 1.525 53.434 52.037 -0.212 0.000 0.623 30 A CB -0.633 18.205 19.000 -0.269 0.000 0.818 30 A HN 0.477 nan 8.150 nan 0.000 0.443 31 L N -0.107 120.875 121.223 -0.402 0.000 2.042 31 L HA -0.199 4.142 4.340 0.000 0.000 0.210 31 L C 3.076 179.598 176.870 -0.580 0.000 1.076 31 L CA 1.944 56.384 54.840 -0.667 0.000 0.749 31 L CB -0.875 40.604 42.059 -0.967 0.000 0.893 31 L HN 0.695 nan 8.230 nan 0.000 0.432 32 T N -3.044 111.327 114.554 -0.306 0.000 2.857 32 T HA -0.146 4.204 4.350 0.000 0.000 0.266 32 T C 1.663 176.280 174.700 -0.138 0.000 1.048 32 T CA 0.902 62.907 62.100 -0.158 0.000 1.139 32 T CB -0.552 68.265 68.868 -0.084 0.000 0.874 32 T HN 0.084 nan 8.240 nan 0.000 0.455 33 F N 1.383 121.236 119.950 -0.162 0.000 2.128 33 F HA 0.099 4.626 4.527 0.000 0.000 0.295 33 F C 2.763 178.497 175.800 -0.110 0.000 1.100 33 F CA 0.547 58.488 58.000 -0.098 0.000 1.260 33 F CB -0.753 38.192 39.000 -0.092 0.000 1.009 33 F HN -0.016 nan 8.300 nan 0.000 0.476 34 V N 0.035 119.935 119.914 -0.023 0.000 2.287 34 V HA -0.334 3.786 4.120 0.000 0.000 0.248 34 V C 2.535 178.565 176.094 -0.107 0.000 1.053 34 V CA 2.491 64.705 62.300 -0.144 0.000 1.027 34 V CB -1.391 30.153 31.823 -0.466 0.000 0.646 34 V HN 0.556 nan 8.190 nan 0.000 0.447 35 T N -1.348 113.072 114.554 -0.223 0.000 2.951 35 T HA -0.025 4.325 4.350 0.000 0.000 0.268 35 T C 1.878 176.635 174.700 0.094 0.000 1.073 35 T CA 1.168 63.251 62.100 -0.029 0.000 1.134 35 T CB -0.392 68.440 68.868 -0.060 0.000 0.884 35 T HN 0.457 nan 8.240 nan 0.000 0.479 36 A N 1.695 124.525 122.820 0.017 0.000 2.024 36 A HA 0.315 4.635 4.320 0.000 0.000 0.220 36 A C 2.730 180.350 177.584 0.059 0.000 1.164 36 A CA 1.598 53.640 52.037 0.007 0.000 0.643 36 A CB -1.241 17.698 19.000 -0.101 0.000 0.806 36 A HN 0.757 nan 8.150 nan 0.000 0.451 37 A N -0.843 122.043 122.820 0.111 0.000 2.015 37 A HA -0.081 4.240 4.320 0.000 0.000 0.219 37 A C 1.987 179.650 177.584 0.133 0.000 1.163 37 A CA 1.637 53.753 52.037 0.132 0.000 0.646 37 A CB -0.181 18.928 19.000 0.181 0.000 0.806 37 A HN 0.469 nan 8.150 nan 0.000 0.448 38 E N 0.115 120.420 120.200 0.176 0.000 2.094 38 E HA 0.054 4.404 4.350 0.000 0.000 0.193 38 E C -0.190 176.473 176.600 0.105 0.000 0.950 38 E CA 0.250 56.736 56.400 0.143 0.000 0.842 38 E CB -0.264 29.556 29.700 0.200 0.000 0.816 38 E HN 0.437 nan 8.360 nan 0.000 0.465 39 N N 3.248 122.021 118.700 0.122 0.000 2.439 39 N HA 0.200 4.941 4.740 0.000 0.000 0.249 39 N C -2.084 173.461 175.510 0.059 0.000 1.003 39 N CA -0.890 52.213 53.050 0.088 0.000 0.942 39 N CB 1.321 39.876 38.487 0.113 0.000 1.115 39 N HN 0.076 nan 8.380 nan 0.000 0.505 67 H N 0.722 119.868 119.070 0.128 0.000 2.718 67 H HA 0.576 5.132 4.556 0.000 0.000 0.295 67 H C -0.370 175.075 175.328 0.195 0.000 1.051 67 H CA -0.207 55.947 56.048 0.176 0.000 1.260 67 H CB 1.226 31.084 29.762 0.160 0.000 1.403 67 H HN 0.444 nan 8.280 nan 0.000 0.488 68 V N 1.954 122.066 119.914 0.331 0.000 3.166 68 V HA 0.621 4.741 4.120 0.000 0.000 0.317 68 V C -0.464 175.564 176.094 -0.110 0.000 1.136 68 V CA -0.923 61.415 62.300 0.064 0.000 1.035 68 V CB 2.032 33.886 31.823 0.052 0.000 1.110 68 V HN 0.879 nan 8.190 nan 0.000 0.450 69 E N 0.833 120.824 120.200 -0.349 0.000 2.343 69 E HA 0.785 5.135 4.350 0.000 0.000 0.270 69 E C -1.724 174.782 176.600 -0.156 0.000 0.895 69 E CA -0.884 55.251 56.400 -0.442 0.000 0.767 69 E CB 2.466 31.722 29.700 -0.739 0.000 1.248 69 E HN 1.150 nan 8.360 nan 0.000 0.440 70 Y N -1.364 118.858 120.300 -0.129 0.000 2.620 70 Y HA 0.477 5.027 4.550 0.000 0.000 0.331 70 Y C -1.723 174.200 175.900 0.039 0.000 1.173 70 Y CA -1.133 56.937 58.100 -0.051 0.000 1.076 70 Y CB 0.979 39.389 38.460 -0.083 0.000 1.336 70 Y HN 0.796 nan 8.280 nan 0.000 0.459 71 E N 0.576 120.974 120.200 0.329 0.000 2.367 71 E HA 0.727 5.077 4.350 0.000 0.000 0.273 71 E C -1.190 175.636 176.600 0.377 0.000 0.903 71 E CA -1.024 55.577 56.400 0.334 0.000 0.764 71 E CB 2.874 32.718 29.700 0.240 0.000 1.252 71 E HN 0.844 nan 8.360 nan 0.000 0.446 72 T N -1.857 112.940 114.554 0.405 0.000 2.889 72 T HA 0.591 4.942 4.350 0.000 0.000 0.278 72 T C 1.123 175.983 174.700 0.267 0.000 0.995 72 T CA -0.267 62.075 62.100 0.404 0.000 0.966 72 T CB 1.203 70.347 68.868 0.459 0.000 1.237 72 T HN 0.594 nan 8.240 nan 0.000 0.591 73 A N -0.260 122.691 122.820 0.218 0.000 2.067 73 A HA 0.052 4.372 4.320 0.000 0.000 0.219 73 A C 2.221 179.871 177.584 0.109 0.000 1.158 73 A CA 1.541 53.654 52.037 0.126 0.000 0.661 73 A CB -0.760 18.284 19.000 0.074 0.000 0.801 73 A HN 0.876 nan 8.150 nan 0.000 0.452 74 K N -1.149 119.332 120.400 0.135 0.000 2.214 74 K HA 0.088 4.409 4.320 0.000 0.000 0.201 74 K C 0.493 177.127 176.600 0.057 0.000 1.049 74 K CA 0.273 56.617 56.287 0.095 0.000 0.978 74 K CB 0.211 32.775 32.500 0.107 0.000 0.842 74 K HN 0.417 nan 8.250 nan 0.000 0.474 75 R N -0.575 119.951 120.500 0.042 0.000 2.855 75 R HA 0.224 4.564 4.340 0.000 0.000 0.266 75 R C -1.130 175.081 176.300 -0.149 0.000 1.034 75 R CA -0.878 55.143 56.100 -0.132 0.000 0.944 75 R CB 1.178 31.229 30.300 -0.415 0.000 1.219 75 R HN 0.143 nan 8.270 nan 0.000 0.474 76 H N 1.276 120.198 119.070 -0.247 0.000 2.476 76 H HA 0.325 4.881 4.556 0.000 0.000 0.328 76 H C -1.328 173.837 175.328 -0.272 0.000 1.073 76 H CA -0.269 55.744 56.048 -0.057 0.000 1.229 76 H CB 0.725 30.604 29.762 0.195 0.000 1.432 76 H HN 0.464 nan 8.280 nan 0.000 0.477 77 Y N 1.872 121.810 120.300 -0.602 0.000 2.429 77 Y HA 0.286 4.836 4.550 0.000 0.000 0.342 77 Y C 0.233 175.792 175.900 -0.568 0.000 1.004 77 Y CA -0.691 57.055 58.100 -0.589 0.000 1.075 77 Y CB 2.208 40.240 38.460 -0.712 0.000 1.214 77 Y HN 0.472 nan 8.280 nan 0.000 0.455 78 S N 1.351 117.053 115.700 0.005 0.000 2.478 78 S HA 0.313 4.784 4.470 0.000 0.000 0.312 78 S C -1.562 173.180 174.600 0.236 0.000 1.094 78 S CA -0.650 57.726 58.200 0.294 0.000 1.081 78 S CB 0.327 63.877 63.200 0.583 0.000 1.007 78 S HN 0.708 nan 8.310 nan 0.000 0.475 79 H N 1.760 120.925 119.070 0.159 0.000 2.609 79 H HA 0.624 5.180 4.556 0.000 0.000 0.344 79 H C -0.753 174.691 175.328 0.192 0.000 1.040 79 H CA -0.927 55.198 56.048 0.128 0.000 1.216 79 H CB 0.864 30.688 29.762 0.103 0.000 1.529 79 H HN 0.453 nan 8.280 nan 0.000 0.519 80 V N 2.586 122.521 119.914 0.034 0.000 2.394 80 V HA 0.293 4.413 4.120 0.000 0.000 0.282 80 V C -0.167 175.949 176.094 0.038 0.000 1.031 80 V CA -0.889 61.404 62.300 -0.012 0.000 0.881 80 V CB 1.362 33.044 31.823 -0.234 0.000 0.982 80 V HN 0.845 nan 8.190 nan 0.000 0.451 81 D N 4.586 125.083 120.400 0.162 0.000 2.396 81 D HA 0.332 4.972 4.640 0.000 0.000 0.225 81 D C -0.079 176.220 176.300 -0.002 0.000 1.121 81 D CA -0.159 53.918 54.000 0.127 0.000 0.853 81 D CB 0.598 41.492 40.800 0.156 0.000 1.043 81 D HN 0.838 nan 8.370 nan 0.000 0.500 82 C N 6.352 125.609 119.300 -0.071 0.000 2.627 82 C HA 0.175 4.635 4.460 0.000 0.000 0.404 82 C C -0.758 174.095 174.990 -0.229 0.000 1.340 82 C CA -1.062 57.867 59.018 -0.147 0.000 1.758 82 C CB 0.457 28.073 27.740 -0.207 0.000 2.501 82 C HN 0.644 nan 8.230 nan 0.000 0.588 83 P HA 0.008 nan 4.420 nan 0.000 0.216 83 P C 1.357 178.172 177.300 -0.809 0.000 1.150 83 P CA 2.386 65.126 63.100 -0.601 0.000 0.837 83 P CB 0.046 31.197 31.700 -0.914 0.000 0.786 84 G N -2.718 105.748 108.800 -0.556 0.000 2.184 84 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 84 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 84 G C 0.192 174.984 174.900 -0.180 0.000 0.975 84 G CA -0.043 44.859 45.100 -0.330 0.000 0.642 84 G HN 0.364 nan 8.290 nan 0.000 0.536 85 H N -0.298 118.746 119.070 -0.044 0.000 2.607 85 H HA 0.572 5.128 4.556 0.000 0.000 0.367 85 H C 1.698 177.113 175.328 0.144 0.000 1.181 85 H CA 0.111 56.181 56.048 0.038 0.000 1.402 85 H CB 0.820 30.593 29.762 0.019 0.000 1.474 85 H HN 0.229 nan 8.280 nan 0.000 0.596 86 A N 1.667 124.635 122.820 0.248 0.000 1.940 86 A HA -0.206 4.115 4.320 0.000 0.000 0.219 86 A C 1.695 179.391 177.584 0.187 0.000 1.176 86 A CA 1.782 53.925 52.037 0.176 0.000 0.631 86 A CB -0.461 18.611 19.000 0.119 0.000 0.814 86 A HN 0.826 nan 8.150 nan 0.000 0.446 87 D N -2.251 118.293 120.400 0.240 0.000 2.378 87 D HA -0.102 4.539 4.640 0.000 0.000 0.227 87 D C 0.594 176.960 176.300 0.111 0.000 1.012 87 D CA 0.593 54.687 54.000 0.158 0.000 0.905 87 D CB -0.377 40.493 40.800 0.118 0.000 0.895 87 D HN 0.555 nan 8.370 nan 0.000 0.532 88 Y N -0.119 120.231 120.300 0.083 0.000 2.507 88 Y HA 0.226 4.776 4.550 0.000 0.000 0.254 88 Y C 1.732 177.650 175.900 0.030 0.000 1.171 88 Y CA -0.934 57.199 58.100 0.055 0.000 1.238 88 Y CB 0.099 38.584 38.460 0.042 0.000 1.148 88 Y HN -0.137 nan 8.280 nan 0.000 0.525 89 I N 1.083 121.751 120.570 0.162 0.000 2.145 89 I HA -0.383 3.787 4.170 0.000 0.000 0.244 89 I C 1.983 178.150 176.117 0.085 0.000 1.075 89 I CA 1.959 63.319 61.300 0.100 0.000 1.332 89 I CB -0.127 37.923 38.000 0.083 0.000 1.033 89 I HN 0.070 nan 8.210 nan 0.000 0.410 90 K N 0.007 120.467 120.400 0.100 0.000 2.147 90 K HA -0.159 4.161 4.320 0.000 0.000 0.205 90 K C 1.758 178.418 176.600 0.100 0.000 1.049 90 K CA 1.837 58.204 56.287 0.132 0.000 0.936 90 K CB -0.384 32.191 32.500 0.125 0.000 0.722 90 K HN 0.491 nan 8.250 nan 0.000 0.446 91 N N 0.874 119.624 118.700 0.082 0.000 2.216 91 N HA -0.086 4.654 4.740 0.000 0.000 0.183 91 N C 1.687 177.231 175.510 0.056 0.000 1.017 91 N CA 0.814 53.911 53.050 0.080 0.000 0.861 91 N CB -0.019 38.541 38.487 0.122 0.000 0.986 91 N HN 0.123 nan 8.380 nan 0.000 0.428 92 M N 0.467 120.092 119.600 0.042 0.000 2.175 92 M HA -0.043 4.437 4.480 0.000 0.000 0.264 92 M C 1.578 177.865 176.300 -0.022 0.000 1.063 92 M CA 1.356 56.639 55.300 -0.029 0.000 1.119 92 M CB -0.010 32.537 32.600 -0.088 0.000 1.377 92 M HN 0.104 nan 8.290 nan 0.000 0.415 93 I N 0.325 120.901 120.570 0.011 0.000 2.127 93 I HA -0.329 3.841 4.170 0.000 0.000 0.241 93 I C 2.515 178.653 176.117 0.035 0.000 1.075 93 I CA 2.149 63.459 61.300 0.017 0.000 1.334 93 I CB -0.849 37.178 38.000 0.045 0.000 1.040 93 I HN 0.516 nan 8.210 nan 0.000 0.405 94 T N -1.688 112.900 114.554 0.056 0.000 2.904 94 T HA -0.028 4.322 4.350 0.000 0.000 0.267 94 T C 1.934 176.645 174.700 0.019 0.000 1.059 94 T CA 0.969 63.099 62.100 0.051 0.000 1.137 94 T CB -0.937 67.966 68.868 0.058 0.000 0.879 94 T HN 0.431 nan 8.240 nan 0.000 0.467 95 G N 1.309 110.108 108.800 -0.002 0.000 2.404 95 G HA2 0.117 4.077 3.960 0.000 0.000 0.215 95 G HA3 0.117 4.077 3.960 0.000 0.000 0.215 95 G C 1.915 176.790 174.900 -0.041 0.000 1.174 95 G CA 0.683 45.760 45.100 -0.038 0.000 0.780 95 G HN 0.708 nan 8.290 nan 0.000 0.537 96 A N 1.118 123.916 122.820 -0.037 0.000 1.930 96 A HA 0.344 4.665 4.320 0.000 0.000 0.217 96 A C 2.756 180.339 177.584 -0.000 0.000 1.175 96 A CA 1.978 53.998 52.037 -0.030 0.000 0.627 96 A CB -0.666 18.314 19.000 -0.034 0.000 0.815 96 A HN 0.768 nan 8.150 nan 0.000 0.443 97 A N -1.230 121.596 122.820 0.010 0.000 2.019 97 A HA -0.130 4.190 4.320 0.000 0.000 0.219 97 A C 1.864 179.465 177.584 0.029 0.000 1.164 97 A CA 1.775 53.827 52.037 0.025 0.000 0.644 97 A CB -0.266 18.755 19.000 0.036 0.000 0.805 97 A HN 0.465 nan 8.150 nan 0.000 0.449 98 Q N -0.906 118.908 119.800 0.022 0.000 2.246 98 Q HA 0.368 4.708 4.340 0.000 0.000 0.202 98 Q C 0.004 176.023 176.000 0.032 0.000 0.883 98 Q CA 0.121 55.943 55.803 0.032 0.000 0.952 98 Q CB 0.128 28.885 28.738 0.033 0.000 1.078 98 Q HN 0.666 nan 8.270 nan 0.000 0.493 99 M N 0.204 119.817 119.600 0.021 0.000 2.277 99 M HA 0.141 4.621 4.480 0.000 0.000 0.350 99 M C 0.168 176.499 176.300 0.051 0.000 1.180 99 M CA -0.101 55.211 55.300 0.021 0.000 1.103 99 M CB 1.097 33.694 32.600 -0.004 0.000 1.577 99 M HN -0.018 nan 8.290 nan 0.000 0.459 100 D N 1.456 121.893 120.400 0.060 0.000 2.333 100 D HA 0.204 4.844 4.640 0.000 0.000 0.208 100 D C 0.579 176.960 176.300 0.136 0.000 0.984 100 D CA 0.544 54.598 54.000 0.091 0.000 0.873 100 D CB 0.700 41.540 40.800 0.067 0.000 0.935 100 D HN 0.807 nan 8.370 nan 0.000 0.521 101 G N -0.381 108.482 108.800 0.105 0.000 2.616 101 G HA2 0.540 4.500 3.960 0.000 0.000 0.294 101 G HA3 0.540 4.500 3.960 0.000 0.000 0.294 101 G C -1.820 173.108 174.900 0.048 0.000 1.489 101 G CA -0.252 44.923 45.100 0.125 0.000 0.836 101 G HN 0.136 nan 8.290 nan 0.000 0.527 102 A N 0.447 123.283 122.820 0.027 0.000 2.374 102 A HA 0.856 5.176 4.320 0.000 0.000 0.317 102 A C -0.570 177.002 177.584 -0.021 0.000 1.094 102 A CA -0.696 51.324 52.037 -0.029 0.000 0.765 102 A CB 1.153 20.126 19.000 -0.045 0.000 1.268 102 A HN 0.760 nan 8.150 nan 0.000 0.438 103 I N 2.246 122.797 120.570 -0.032 0.000 2.307 103 I HA 0.209 4.379 4.170 0.000 0.000 0.289 103 I C -0.653 175.479 176.117 0.026 0.000 1.021 103 I CA -0.518 60.785 61.300 0.006 0.000 1.224 103 I CB 1.312 39.318 38.000 0.009 0.000 1.376 103 I HN 0.534 nan 8.210 nan 0.000 0.470 104 L N 9.108 130.354 121.223 0.037 0.000 2.283 104 L HA 0.364 4.704 4.340 0.000 0.000 0.287 104 L C -0.351 176.590 176.870 0.119 0.000 1.073 104 L CA -0.034 54.842 54.840 0.061 0.000 0.822 104 L CB 0.958 43.032 42.059 0.025 0.000 1.186 104 L HN 0.278 nan 8.230 nan 0.000 0.436 105 V N 6.283 126.286 119.914 0.149 0.000 2.406 105 V HA 0.466 4.586 4.120 0.000 0.000 0.272 105 V C -0.139 176.091 176.094 0.227 0.000 1.043 105 V CA -0.517 61.909 62.300 0.211 0.000 0.915 105 V CB 1.386 33.336 31.823 0.212 0.000 0.988 105 V HN 0.525 nan 8.190 nan 0.000 0.466 106 V N 3.673 123.700 119.914 0.189 0.000 2.531 106 V HA 0.383 4.504 4.120 0.000 0.000 0.301 106 V C 0.190 176.282 176.094 -0.003 0.000 1.034 106 V CA -0.492 61.928 62.300 0.201 0.000 0.865 106 V CB 2.050 33.937 31.823 0.105 0.000 0.995 106 V HN 0.856 nan 8.190 nan 0.000 0.424 107 S N 3.285 118.804 115.700 -0.302 0.000 2.510 107 S HA 0.412 4.882 4.470 0.000 0.000 0.279 107 S C 1.363 175.801 174.600 -0.269 0.000 1.284 107 S CA 0.168 58.115 58.200 -0.421 0.000 1.059 107 S CB 1.284 63.993 63.200 -0.818 0.000 0.901 107 S HN 1.064 nan 8.310 nan 0.000 0.491 108 A N 4.700 127.412 122.820 -0.180 0.000 2.067 108 A HA 0.194 4.514 4.320 0.000 0.000 0.219 108 A C 2.117 179.632 177.584 -0.116 0.000 1.158 108 A CA 1.379 53.339 52.037 -0.129 0.000 0.661 108 A CB -0.783 18.151 19.000 -0.109 0.000 0.801 108 A HN 1.134 nan 8.150 nan 0.000 0.452 109 A N -0.708 122.031 122.820 -0.135 0.000 2.169 109 A HA 0.139 4.460 4.320 0.000 0.000 0.212 109 A C 1.269 178.791 177.584 -0.103 0.000 1.153 109 A CA 1.447 53.422 52.037 -0.104 0.000 0.756 109 A CB -0.143 18.801 19.000 -0.093 0.000 0.813 109 A HN 0.497 nan 8.150 nan 0.000 0.471 110 D N -2.356 117.953 120.400 -0.153 0.000 2.461 110 D HA 0.399 5.039 4.640 0.000 0.000 0.266 110 D C 1.054 177.312 176.300 -0.070 0.000 1.085 110 D CA 0.951 54.886 54.000 -0.107 0.000 0.887 110 D CB 0.432 41.164 40.800 -0.113 0.000 1.309 110 D HN 0.597 nan 8.370 nan 0.000 0.498 111 G N 1.013 109.761 108.800 -0.087 0.000 2.760 111 G HA2 -0.175 3.785 3.960 0.000 0.000 0.246 111 G HA3 -0.175 3.785 3.960 0.000 0.000 0.246 111 G C -2.655 172.268 174.900 0.039 0.000 1.359 111 G CA -1.165 43.917 45.100 -0.029 0.000 0.861 111 G HN -0.008 nan 8.290 nan 0.000 0.541 112 P HA 0.420 nan 4.420 nan 0.000 0.268 112 P C 0.140 177.422 177.300 -0.030 0.000 1.204 112 P CA 0.198 63.322 63.100 0.040 0.000 0.768 112 P CB 0.574 32.295 31.700 0.034 0.000 0.842 113 M N 4.319 123.839 119.600 -0.134 0.000 2.755 113 M HA 0.333 4.813 4.480 0.000 0.000 0.298 113 M C -1.716 174.448 176.300 -0.226 0.000 1.251 113 M CA -2.633 52.455 55.300 -0.352 0.000 0.817 113 M CB 0.700 32.674 32.600 -1.043 0.000 1.760 113 M HN 0.033 nan 8.290 nan 0.000 0.473 114 P HA -0.170 nan 4.420 nan 0.000 0.216 114 P C 1.052 178.355 177.300 0.006 0.000 1.154 114 P CA 1.715 64.810 63.100 -0.009 0.000 0.865 114 P CB 0.162 31.889 31.700 0.045 0.000 0.789 115 Q N -1.672 118.203 119.800 0.124 0.000 2.297 115 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 115 Q C 1.905 177.680 176.000 -0.375 0.000 0.962 115 Q CA 1.386 57.053 55.803 -0.226 0.000 0.879 115 Q CB -0.515 27.968 28.738 -0.424 0.000 0.947 115 Q HN 0.300 nan 8.270 nan 0.000 0.462 116 T N 0.512 114.979 114.554 -0.144 0.000 2.708 116 T HA -0.191 4.159 4.350 0.000 0.000 0.266 116 T C 1.677 176.346 174.700 -0.052 0.000 1.037 116 T CA 1.291 63.343 62.100 -0.078 0.000 1.146 116 T CB -0.146 68.718 68.868 -0.007 0.000 0.865 116 T HN 0.281 nan 8.240 nan 0.000 0.435 117 R N 0.868 121.342 120.500 -0.043 0.000 2.075 117 R HA -0.047 4.293 4.340 0.000 0.000 0.232 117 R C 2.507 178.701 176.300 -0.177 0.000 1.126 117 R CA 1.334 57.406 56.100 -0.047 0.000 0.963 117 R CB -0.144 30.194 30.300 0.062 0.000 0.858 117 R HN 0.438 nan 8.270 nan 0.000 0.435 118 E N -0.132 119.998 120.200 -0.116 0.000 2.077 118 E HA -0.220 4.130 4.350 0.000 0.000 0.193 118 E C 1.593 178.203 176.600 0.017 0.000 0.989 118 E CA 1.404 57.760 56.400 -0.073 0.000 0.800 118 E CB -0.112 29.567 29.700 -0.035 0.000 0.746 118 E HN 0.638 nan 8.360 nan 0.000 0.452 119 H N -0.225 118.803 119.070 -0.071 0.000 2.423 119 H HA -0.027 4.529 4.556 0.000 0.000 0.297 119 H C 2.322 177.618 175.328 -0.053 0.000 1.075 119 H CA 0.780 56.794 56.048 -0.056 0.000 1.342 119 H CB 0.197 29.934 29.762 -0.042 0.000 1.395 119 H HN 0.194 nan 8.280 nan 0.000 0.530 120 I N 0.421 121.013 120.570 0.037 0.000 2.252 120 I HA -0.239 3.931 4.170 0.000 0.000 0.245 120 I C 2.368 178.452 176.117 -0.056 0.000 1.102 120 I CA 0.604 61.927 61.300 0.039 0.000 1.385 120 I CB -0.007 37.997 38.000 0.007 0.000 1.064 120 I HN 0.202 nan 8.210 nan 0.000 0.414 121 L N 0.729 121.748 121.223 -0.341 0.000 2.046 121 L HA -0.172 4.168 4.340 0.000 0.000 0.208 121 L C 2.261 179.068 176.870 -0.106 0.000 1.077 121 L CA 1.815 56.460 54.840 -0.326 0.000 0.747 121 L CB -0.535 41.297 42.059 -0.378 0.000 0.896 121 L HN 0.124 nan 8.230 nan 0.000 0.432 122 L N -0.590 120.598 121.223 -0.058 0.000 2.046 122 L HA -0.201 4.139 4.340 0.000 0.000 0.208 122 L C 2.683 179.553 176.870 -0.000 0.000 1.077 122 L CA 1.236 56.059 54.840 -0.030 0.000 0.747 122 L CB -0.912 41.138 42.059 -0.016 0.000 0.896 122 L HN 0.408 nan 8.230 nan 0.000 0.432 123 A N -0.330 122.523 122.820 0.056 0.000 1.908 123 A HA -0.206 4.114 4.320 0.000 0.000 0.218 123 A C 2.390 180.061 177.584 0.144 0.000 1.181 123 A CA 1.378 53.494 52.037 0.131 0.000 0.627 123 A CB -0.406 18.730 19.000 0.226 0.000 0.818 123 A HN 0.246 nan 8.150 nan 0.000 0.445 124 R N -0.294 120.246 120.500 0.068 0.000 2.070 124 R HA -0.115 4.225 4.340 0.000 0.000 0.233 124 R C 2.298 178.540 176.300 -0.097 0.000 1.137 124 R CA 1.757 57.768 56.100 -0.149 0.000 0.945 124 R CB -0.855 29.278 30.300 -0.278 0.000 0.845 124 R HN 0.765 nan 8.270 nan 0.000 0.430 125 Q N 0.398 120.158 119.800 -0.066 0.000 2.226 125 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 125 Q C 1.815 177.783 176.000 -0.053 0.000 0.975 125 Q CA 1.611 57.377 55.803 -0.061 0.000 0.866 125 Q CB 0.004 28.706 28.738 -0.060 0.000 0.915 125 Q HN 0.303 nan 8.270 nan 0.000 0.440 126 V N -4.028 115.867 119.914 -0.032 0.000 3.647 126 V HA 0.418 4.539 4.120 0.000 0.000 0.279 126 V C 1.026 177.119 176.094 -0.001 0.000 1.314 126 V CA 0.558 62.847 62.300 -0.017 0.000 1.125 126 V CB -0.151 31.667 31.823 -0.008 0.000 0.907 126 V HN 0.361 nan 8.190 nan 0.000 0.434 127 G N 0.366 109.162 108.800 -0.007 0.000 2.147 127 G HA2 -0.219 3.742 3.960 0.000 0.000 0.244 127 G HA3 -0.219 3.742 3.960 0.000 0.000 0.244 127 G C 0.075 175.004 174.900 0.050 0.000 1.005 127 G CA 0.040 45.140 45.100 0.000 0.000 0.713 127 G HN 0.854 nan 8.290 nan 0.000 0.515 128 V N 2.021 121.999 119.914 0.107 0.000 2.506 128 V HA 0.052 4.172 4.120 0.000 0.000 0.296 128 V C 0.515 176.714 176.094 0.174 0.000 1.004 128 V CA 0.174 62.558 62.300 0.140 0.000 1.150 128 V CB 0.889 32.810 31.823 0.163 0.000 0.911 128 V HN 0.364 nan 8.190 nan 0.000 0.476 129 P HA -0.085 nan 4.420 nan 0.000 0.219 129 P C -0.209 176.880 177.300 -0.350 0.000 1.150 129 P CA 1.323 64.383 63.100 -0.066 0.000 0.814 129 P CB 0.276 32.013 31.700 0.061 0.000 0.787 130 Y N -1.495 118.869 120.300 0.107 0.000 2.562 130 Y HA 0.471 5.021 4.550 0.000 0.000 0.345 130 Y C 0.206 176.103 175.900 -0.006 0.000 1.045 130 Y CA -1.186 56.959 58.100 0.075 0.000 1.028 130 Y CB 1.610 40.065 38.460 -0.009 0.000 1.297 130 Y HN -0.298 nan 8.280 nan 0.000 0.463 131 I N 2.920 123.569 120.570 0.132 0.000 2.498 131 I HA 0.478 4.648 4.170 0.000 0.000 0.290 131 I C -1.002 175.151 176.117 0.061 0.000 1.032 131 I CA -0.902 60.357 61.300 -0.068 0.000 1.073 131 I CB 1.667 39.381 38.000 -0.477 0.000 1.251 131 I HN 0.299 nan 8.210 nan 0.000 0.426 132 V N 6.512 126.445 119.914 0.033 0.000 2.540 132 V HA 0.489 4.609 4.120 0.000 0.000 0.302 132 V C -0.045 176.050 176.094 0.003 0.000 1.035 132 V CA -0.741 61.557 62.300 -0.003 0.000 0.873 132 V CB 2.620 34.480 31.823 0.062 0.000 0.992 132 V HN 0.431 nan 8.190 nan 0.000 0.428 133 V N 4.884 124.791 119.914 -0.011 0.000 2.472 133 V HA 0.485 4.605 4.120 0.000 0.000 0.290 133 V C -0.728 175.433 176.094 0.111 0.000 1.037 133 V CA -0.518 61.803 62.300 0.036 0.000 0.908 133 V CB 1.619 33.437 31.823 -0.009 0.000 0.985 133 V HN 0.715 nan 8.190 nan 0.000 0.454 134 F N 5.499 125.441 119.950 -0.013 0.000 2.500 134 F HA 0.538 5.065 4.527 0.000 0.000 0.349 134 F C -0.052 175.749 175.800 0.002 0.000 1.127 134 F CA -0.790 57.206 58.000 -0.007 0.000 0.998 134 F CB 1.449 40.444 39.000 -0.007 0.000 1.237 134 F HN 0.495 nan 8.300 nan 0.000 0.439 135 M N 6.213 125.541 119.600 -0.453 0.000 2.266 135 M HA 0.198 4.679 4.480 0.000 0.000 0.340 135 M C -0.654 175.313 176.300 -0.555 0.000 1.486 135 M CA 0.071 55.166 55.300 -0.340 0.000 1.209 135 M CB -0.123 32.329 32.600 -0.247 0.000 1.714 135 M HN 0.688 nan 8.290 nan 0.000 0.459 136 N N 3.390 121.924 118.700 -0.278 0.000 2.413 136 N HA 0.287 5.027 4.740 0.000 0.000 0.266 136 N C -0.582 174.856 175.510 -0.121 0.000 1.238 136 N CA 0.152 53.120 53.050 -0.137 0.000 0.972 136 N CB 0.742 39.321 38.487 0.152 0.000 1.210 136 N HN 0.647 nan 8.380 nan 0.000 0.547 137 K N -1.017 119.335 120.400 -0.079 0.000 3.069 137 K HA -0.151 4.169 4.320 0.000 0.000 0.267 137 K C 0.874 177.408 176.600 -0.110 0.000 1.082 137 K CA 0.722 56.943 56.287 -0.110 0.000 0.782 137 K CB -2.314 30.121 32.500 -0.107 0.000 1.230 137 K HN 0.432 nan 8.250 nan 0.000 0.488 138 V N -1.411 118.450 119.914 -0.089 0.000 3.078 138 V HA -0.210 3.910 4.120 0.000 0.000 0.265 138 V C 2.030 178.127 176.094 0.006 0.000 1.122 138 V CA 1.911 64.195 62.300 -0.026 0.000 1.141 138 V CB -0.358 31.486 31.823 0.035 0.000 0.735 138 V HN 0.400 nan 8.190 nan 0.000 0.498 139 D N 0.232 120.569 120.400 -0.105 0.000 2.312 139 D HA -0.175 4.465 4.640 0.000 0.000 0.211 139 D C 1.821 178.076 176.300 -0.075 0.000 0.964 139 D CA 1.191 55.107 54.000 -0.140 0.000 0.877 139 D CB -0.074 40.474 40.800 -0.419 0.000 0.924 139 D HN 0.522 nan 8.370 nan 0.000 0.515 140 M N 0.273 119.827 119.600 -0.076 0.000 2.492 140 M HA 0.116 4.596 4.480 0.000 0.000 0.255 140 M C -0.041 176.237 176.300 -0.037 0.000 1.139 140 M CA 0.252 55.517 55.300 -0.058 0.000 1.096 140 M CB 1.376 33.933 32.600 -0.071 0.000 1.360 140 M HN -0.210 nan 8.290 nan 0.000 0.480 141 V N 1.341 121.238 119.914 -0.028 0.000 2.525 141 V HA 0.158 4.279 4.120 0.000 0.000 0.299 141 V C -0.194 175.901 176.094 0.002 0.000 1.034 141 V CA -0.658 61.630 62.300 -0.019 0.000 0.863 141 V CB 1.721 33.523 31.823 -0.035 0.000 0.999 141 V HN 0.291 nan 8.190 nan 0.000 0.423 142 D N 1.889 122.292 120.400 0.005 0.000 2.470 142 D HA -0.014 4.626 4.640 0.000 0.000 0.238 142 D C 0.679 176.980 176.300 0.002 0.000 1.054 142 D CA -0.047 53.962 54.000 0.014 0.000 0.896 142 D CB 0.078 40.890 40.800 0.020 0.000 1.118 142 D HN 0.563 nan 8.370 nan 0.000 0.497 143 D N 2.432 122.829 120.400 -0.004 0.000 2.536 143 D HA -0.030 4.610 4.640 0.000 0.000 0.260 143 D C -1.529 174.764 176.300 -0.011 0.000 1.270 143 D CA -0.918 53.077 54.000 -0.008 0.000 0.934 143 D CB 1.352 42.145 40.800 -0.010 0.000 1.129 143 D HN -0.064 nan 8.370 nan 0.000 0.533 144 P HA -0.175 nan 4.420 nan 0.000 0.216 144 P C 0.886 178.176 177.300 -0.015 0.000 1.150 144 P CA 1.111 64.203 63.100 -0.013 0.000 0.843 144 P CB 0.186 31.878 31.700 -0.012 0.000 0.787 145 E N -1.017 119.175 120.200 -0.014 0.000 2.072 145 E HA -0.162 4.188 4.350 0.000 0.000 0.191 145 E C 1.849 178.439 176.600 -0.017 0.000 0.985 145 E CA 0.761 57.152 56.400 -0.014 0.000 0.801 145 E CB -0.632 29.061 29.700 -0.012 0.000 0.750 145 E HN 0.112 nan 8.360 nan 0.000 0.452 146 L N 1.115 122.327 121.223 -0.018 0.000 2.093 146 L HA -0.141 4.199 4.340 0.000 0.000 0.208 146 L C 1.969 178.822 176.870 -0.028 0.000 1.085 146 L CA 1.467 56.294 54.840 -0.022 0.000 0.755 146 L CB -0.386 41.659 42.059 -0.023 0.000 0.904 146 L HN 0.106 nan 8.230 nan 0.000 0.435 147 L N -0.715 120.491 121.223 -0.029 0.000 2.056 147 L HA -0.186 4.155 4.340 0.000 0.000 0.207 147 L C 2.219 179.068 176.870 -0.034 0.000 1.078 147 L CA 1.348 56.166 54.840 -0.036 0.000 0.749 147 L CB -0.809 41.229 42.059 -0.035 0.000 0.901 147 L HN 0.275 nan 8.230 nan 0.000 0.433 148 D N -0.055 120.329 120.400 -0.027 0.000 2.178 148 D HA -0.151 4.490 4.640 0.000 0.000 0.202 148 D C 2.079 178.367 176.300 -0.020 0.000 0.974 148 D CA 0.918 54.904 54.000 -0.023 0.000 0.841 148 D CB 0.054 40.843 40.800 -0.018 0.000 0.953 148 D HN 0.149 nan 8.370 nan 0.000 0.478 149 L N 0.642 121.853 121.223 -0.020 0.000 2.056 149 L HA -0.107 4.233 4.340 0.000 0.000 0.207 149 L C 2.208 179.067 176.870 -0.017 0.000 1.078 149 L CA 1.228 56.058 54.840 -0.016 0.000 0.749 149 L CB -0.474 41.576 42.059 -0.016 0.000 0.901 149 L HN -0.165 nan 8.230 nan 0.000 0.433 150 V N -0.114 119.785 119.914 -0.025 0.000 2.343 150 V HA -0.301 3.819 4.120 0.000 0.000 0.247 150 V C 2.589 178.670 176.094 -0.022 0.000 1.051 150 V CA 2.002 64.286 62.300 -0.026 0.000 1.036 150 V CB -0.658 31.140 31.823 -0.043 0.000 0.654 150 V HN 0.606 nan 8.190 nan 0.000 0.451 151 E N -0.247 119.937 120.200 -0.028 0.000 2.077 151 E HA -0.286 4.064 4.350 0.000 0.000 0.193 151 E C 2.263 178.856 176.600 -0.012 0.000 0.989 151 E CA 1.828 58.213 56.400 -0.025 0.000 0.800 151 E CB -0.176 29.504 29.700 -0.032 0.000 0.746 151 E HN 0.575 nan 8.360 nan 0.000 0.452 152 M N 0.543 120.137 119.600 -0.010 0.000 2.117 152 M HA -0.212 4.269 4.480 0.000 0.000 0.262 152 M C 1.760 178.063 176.300 0.004 0.000 1.065 152 M CA 1.813 57.111 55.300 -0.003 0.000 1.114 152 M CB -0.016 32.581 32.600 -0.005 0.000 1.361 152 M HN 0.090 nan 8.290 nan 0.000 0.408 153 E N -0.644 119.558 120.200 0.004 0.000 2.077 153 E HA -0.179 4.171 4.350 0.000 0.000 0.193 153 E C 1.947 178.563 176.600 0.026 0.000 0.989 153 E CA 1.597 58.004 56.400 0.012 0.000 0.800 153 E CB -0.196 29.508 29.700 0.007 0.000 0.746 153 E HN 0.404 nan 8.360 nan 0.000 0.452 154 V N 1.292 121.220 119.914 0.023 0.000 2.358 154 V HA -0.240 3.880 4.120 0.000 0.000 0.246 154 V C 2.256 178.377 176.094 0.046 0.000 1.047 154 V CA 1.694 64.016 62.300 0.037 0.000 1.035 154 V CB -0.472 31.364 31.823 0.022 0.000 0.658 154 V HN 0.186 nan 8.190 nan 0.000 0.452 155 R N 0.044 120.562 120.500 0.029 0.000 2.081 155 R HA -0.209 4.131 4.340 0.000 0.000 0.235 155 R C 2.146 178.477 176.300 0.051 0.000 1.131 155 R CA 1.987 58.109 56.100 0.036 0.000 0.960 155 R CB -0.463 29.848 30.300 0.019 0.000 0.856 155 R HN 0.620 nan 8.270 nan 0.000 0.436 156 D N 0.660 121.083 120.400 0.039 0.000 2.117 156 D HA -0.143 4.497 4.640 0.000 0.000 0.198 156 D C 1.885 178.213 176.300 0.048 0.000 0.982 156 D CA 0.681 54.700 54.000 0.032 0.000 0.828 156 D CB 0.059 40.869 40.800 0.017 0.000 0.967 156 D HN 0.104 nan 8.370 nan 0.000 0.464 157 L N -0.099 121.169 121.223 0.076 0.000 2.017 157 L HA -0.143 4.197 4.340 0.000 0.000 0.208 157 L C 2.313 179.315 176.870 0.220 0.000 1.073 157 L CA 1.027 55.947 54.840 0.134 0.000 0.745 157 L CB -0.205 41.945 42.059 0.152 0.000 0.894 157 L HN 0.195 nan 8.230 nan 0.000 0.432 158 L N -0.168 121.178 121.223 0.205 0.000 2.046 158 L HA -0.256 4.084 4.340 0.000 0.000 0.208 158 L C 2.353 179.381 176.870 0.264 0.000 1.077 158 L CA 1.178 56.193 54.840 0.292 0.000 0.747 158 L CB -0.753 41.430 42.059 0.207 0.000 0.896 158 L HN 0.374 nan 8.230 nan 0.000 0.432 159 N N -0.093 118.693 118.700 0.143 0.000 2.166 159 N HA -0.206 4.534 4.740 0.000 0.000 0.186 159 N C 1.835 177.350 175.510 0.008 0.000 1.019 159 N CA 1.114 54.213 53.050 0.081 0.000 0.856 159 N CB -0.218 38.294 38.487 0.042 0.000 0.993 159 N HN 0.450 nan 8.380 nan 0.000 0.426 160 Q N -0.806 118.961 119.800 -0.055 0.000 2.234 160 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 160 Q C 0.500 176.224 176.000 -0.461 0.000 0.980 160 Q CA 1.143 56.782 55.803 -0.274 0.000 0.869 160 Q CB -0.054 28.448 28.738 -0.394 0.000 0.912 160 Q HN 0.535 nan 8.270 nan 0.000 0.436 161 Y N -0.412 119.905 120.300 0.028 0.000 2.555 161 Y HA 0.162 4.713 4.550 0.000 0.000 0.259 161 Y C -0.199 175.623 175.900 -0.129 0.000 1.179 161 Y CA -0.119 57.964 58.100 -0.028 0.000 1.230 161 Y CB 0.523 38.991 38.460 0.014 0.000 1.146 161 Y HN 0.044 nan 8.280 nan 0.000 0.526 162 E N -1.230 118.967 120.200 -0.004 0.000 2.957 162 E HA -0.223 4.127 4.350 0.000 0.000 0.287 162 E C -0.731 175.827 176.600 -0.069 0.000 0.976 162 E CA 0.050 56.415 56.400 -0.057 0.000 0.907 162 E CB -1.577 28.057 29.700 -0.110 0.000 1.456 162 E HN 0.216 nan 8.360 nan 0.000 0.421 163 F N 0.692 120.683 119.950 0.068 0.000 2.399 163 F HA 0.314 4.841 4.527 0.000 0.000 0.328 163 F C -1.579 174.258 175.800 0.063 0.000 1.084 163 F CA -2.179 55.857 58.000 0.060 0.000 1.053 163 F CB 0.604 39.655 39.000 0.085 0.000 1.209 163 F HN -0.237 nan 8.300 nan 0.000 0.502 164 P HA 0.094 nan 4.420 nan 0.000 0.230 164 P C 0.752 178.156 177.300 0.173 0.000 1.791 164 P CA 0.238 63.463 63.100 0.208 0.000 1.020 164 P CB -0.089 31.747 31.700 0.227 0.000 1.977 165 G N 2.357 111.249 108.800 0.153 0.000 2.507 165 G HA2 -0.253 3.708 3.960 0.000 0.000 0.221 165 G HA3 -0.253 3.708 3.960 0.000 0.000 0.221 165 G C 0.985 175.919 174.900 0.057 0.000 1.119 165 G CA 0.575 45.735 45.100 0.100 0.000 0.751 165 G HN 0.297 nan 8.290 nan 0.000 0.574 166 D N 0.209 120.645 120.400 0.060 0.000 2.355 166 D HA 0.029 4.669 4.640 0.000 0.000 0.218 166 D C 2.017 178.341 176.300 0.039 0.000 1.004 166 D CA 0.547 54.571 54.000 0.040 0.000 0.880 166 D CB 0.161 40.986 40.800 0.041 0.000 0.911 166 D HN 0.555 nan 8.370 nan 0.000 0.528 167 E N 0.304 120.541 120.200 0.062 0.000 2.413 167 E HA 0.046 4.396 4.350 0.000 0.000 0.203 167 E C 0.978 177.552 176.600 -0.043 0.000 0.957 167 E CA -0.090 56.353 56.400 0.072 0.000 0.950 167 E CB 0.931 30.738 29.700 0.179 0.000 0.957 167 E HN 0.065 nan 8.360 nan 0.000 0.497 168 V N 1.037 120.885 119.914 -0.111 0.000 2.872 168 V HA 0.150 4.271 4.120 0.000 0.000 0.307 168 V C -2.565 173.307 176.094 -0.372 0.000 1.072 168 V CA -1.759 60.295 62.300 -0.410 0.000 1.148 168 V CB 0.062 31.755 31.823 -0.218 0.000 0.954 168 V HN -0.156 nan 8.190 nan 0.000 0.490 169 P HA 0.436 nan 4.420 nan 0.000 0.280 169 P C -0.893 176.321 177.300 -0.144 0.000 1.244 169 P CA -0.184 62.762 63.100 -0.256 0.000 0.784 169 P CB 1.141 32.701 31.700 -0.234 0.000 0.913 170 V N 5.229 125.092 119.914 -0.085 0.000 2.357 170 V HA 0.248 4.368 4.120 0.000 0.000 0.281 170 V C -0.091 175.971 176.094 -0.053 0.000 1.015 170 V CA -0.438 61.825 62.300 -0.062 0.000 0.827 170 V CB 0.852 32.638 31.823 -0.062 0.000 1.018 170 V HN 0.370 nan 8.190 nan 0.000 0.432 171 I N 4.863 125.414 120.570 -0.030 0.000 2.396 171 I HA 0.480 4.650 4.170 0.000 0.000 0.292 171 I C 0.611 176.583 176.117 -0.241 0.000 0.999 171 I CA -0.146 61.135 61.300 -0.031 0.000 1.310 171 I CB 1.121 39.213 38.000 0.154 0.000 1.404 171 I HN 0.433 nan 8.210 nan 0.000 0.496 172 R N 4.309 124.682 120.500 -0.212 0.000 2.338 172 R HA 0.815 5.155 4.340 0.000 0.000 0.317 172 R C 0.032 176.184 176.300 -0.246 0.000 0.968 172 R CA -0.637 55.285 56.100 -0.297 0.000 0.849 172 R CB 1.677 31.892 30.300 -0.141 0.000 1.128 172 R HN 0.902 nan 8.270 nan 0.000 0.448 173 G N -0.043 108.511 108.800 -0.410 0.000 2.561 173 G HA2 0.317 4.277 3.960 0.000 0.000 0.310 173 G HA3 0.317 4.277 3.960 0.000 0.000 0.310 173 G C -1.553 173.404 174.900 0.095 0.000 1.292 173 G CA -0.429 44.696 45.100 0.042 0.000 0.811 173 G HN 0.347 nan 8.290 nan 0.000 0.482 174 S N -0.851 115.020 115.700 0.285 0.000 2.789 174 S HA 0.570 5.040 4.470 0.000 0.000 0.286 174 S C 1.060 175.699 174.600 0.064 0.000 1.153 174 S CA 0.688 58.889 58.200 0.002 0.000 1.084 174 S CB 0.939 63.806 63.200 -0.555 0.000 1.036 174 S HN 1.662 nan 8.310 nan 0.000 0.484 175 A N 4.612 127.503 122.820 0.118 0.000 1.933 175 A HA 0.012 4.332 4.320 0.000 0.000 0.218 175 A C 1.887 179.392 177.584 -0.130 0.000 1.175 175 A CA 1.481 53.505 52.037 -0.023 0.000 0.628 175 A CB -0.655 18.323 19.000 -0.037 0.000 0.814 175 A HN 0.847 nan 8.150 nan 0.000 0.444 176 L N -0.150 120.982 121.223 -0.151 0.000 1.994 176 L HA -0.086 4.254 4.340 0.000 0.000 0.208 176 L C 2.292 179.009 176.870 -0.255 0.000 1.071 176 L CA 1.718 56.438 54.840 -0.200 0.000 0.745 176 L CB -0.481 41.470 42.059 -0.180 0.000 0.892 176 L HN 0.400 nan 8.230 nan 0.000 0.431 177 L N -0.737 120.278 121.223 -0.347 0.000 2.131 177 L HA -0.166 4.174 4.340 0.000 0.000 0.210 177 L C 2.629 179.384 176.870 -0.191 0.000 1.092 177 L CA 1.051 55.647 54.840 -0.405 0.000 0.759 177 L CB -0.969 40.494 42.059 -0.993 0.000 0.903 177 L HN 0.400 nan 8.230 nan 0.000 0.435 178 A N 0.121 122.876 122.820 -0.109 0.000 1.873 178 A HA -0.201 4.119 4.320 0.000 0.000 0.215 178 A C 2.195 179.679 177.584 -0.167 0.000 1.186 178 A CA 1.399 53.422 52.037 -0.023 0.000 0.616 178 A CB -0.613 18.385 19.000 -0.003 0.000 0.823 178 A HN 0.302 nan 8.150 nan 0.000 0.442 179 L N 0.394 121.444 121.223 -0.288 0.000 2.046 179 L HA -0.157 4.183 4.340 0.000 0.000 0.208 179 L C 2.141 178.603 176.870 -0.679 0.000 1.077 179 L CA 2.437 56.954 54.840 -0.538 0.000 0.747 179 L CB -0.731 40.998 42.059 -0.550 0.000 0.896 179 L HN 0.534 nan 8.230 nan 0.000 0.432 180 E N -1.122 118.831 120.200 -0.413 0.000 2.153 180 E HA -0.282 4.068 4.350 0.000 0.000 0.194 180 E C 2.056 178.576 176.600 -0.134 0.000 0.988 180 E CA 1.050 57.294 56.400 -0.259 0.000 0.811 180 E CB -0.111 29.502 29.700 -0.146 0.000 0.746 180 E HN 0.517 nan 8.360 nan 0.000 0.466 181 Q N 0.605 120.344 119.800 -0.102 0.000 2.079 181 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 181 Q C 1.983 177.986 176.000 0.005 0.000 0.974 181 Q CA 1.474 57.274 55.803 -0.004 0.000 0.840 181 Q CB -0.009 28.763 28.738 0.057 0.000 0.898 181 Q HN 0.131 nan 8.270 nan 0.000 0.430 182 M N -0.599 118.967 119.600 -0.056 0.000 2.213 182 M HA -0.118 4.363 4.480 0.000 0.000 0.263 182 M C 1.926 178.298 176.300 0.119 0.000 1.062 182 M CA 1.649 56.971 55.300 0.036 0.000 1.105 182 M CB -1.283 31.335 32.600 0.031 0.000 1.385 182 M HN 0.436 nan 8.290 nan 0.000 0.417 183 H N -0.840 118.170 119.070 -0.100 0.000 2.389 183 H HA -0.032 4.524 4.556 0.000 0.000 0.299 183 H C 2.362 177.692 175.328 0.003 0.000 1.081 183 H CA 0.787 56.793 56.048 -0.071 0.000 1.345 183 H CB 0.261 29.932 29.762 -0.153 0.000 1.393 183 H HN 0.337 nan 8.280 nan 0.000 0.520 184 R N 0.326 120.902 120.500 0.126 0.000 2.066 184 R HA -0.055 4.285 4.340 0.000 0.000 0.232 184 R C 0.434 176.785 176.300 0.084 0.000 1.131 184 R CA 0.971 57.121 56.100 0.083 0.000 0.955 184 R CB 0.045 30.381 30.300 0.059 0.000 0.851 184 R HN 0.115 nan 8.270 nan 0.000 0.432 185 N N -0.037 118.718 118.700 0.092 0.000 2.664 185 N HA 0.173 4.913 4.740 0.000 0.000 0.257 185 N C -2.425 173.156 175.510 0.119 0.000 1.108 185 N CA -2.181 50.924 53.050 0.092 0.000 0.822 185 N CB 1.641 40.173 38.487 0.076 0.000 1.199 185 N HN -0.239 nan 8.380 nan 0.000 0.529 186 P HA -0.077 nan 4.420 nan 0.000 0.223 186 P C 0.577 177.956 177.300 0.132 0.000 1.144 186 P CA 0.999 64.205 63.100 0.177 0.000 0.783 186 P CB 0.388 32.186 31.700 0.163 0.000 0.771 187 K N -1.596 118.866 120.400 0.104 0.000 2.404 187 K HA 0.142 4.462 4.320 0.000 0.000 0.194 187 K C 0.307 176.965 176.600 0.097 0.000 1.023 187 K CA 0.265 56.606 56.287 0.089 0.000 1.094 187 K CB -0.853 31.686 32.500 0.065 0.000 0.841 187 K HN 0.119 nan 8.250 nan 0.000 0.523 188 T N 3.020 117.640 114.554 0.109 0.000 2.849 188 T HA -0.024 4.327 4.350 0.000 0.000 0.289 188 T C 0.572 175.359 174.700 0.145 0.000 1.010 188 T CA 0.722 62.890 62.100 0.113 0.000 1.161 188 T CB 0.398 69.338 68.868 0.119 0.000 0.989 188 T HN 0.115 nan 8.240 nan 0.000 0.523 189 R N 1.646 122.214 120.500 0.114 0.000 2.828 189 R HA 0.482 4.822 4.340 0.000 0.000 0.264 189 R C 0.370 176.718 176.300 0.081 0.000 1.022 189 R CA -1.168 54.996 56.100 0.106 0.000 1.021 189 R CB 1.447 31.765 30.300 0.031 0.000 1.163 189 R HN 0.534 nan 8.270 nan 0.000 0.494 190 R N 0.110 120.586 120.500 -0.041 0.000 2.638 190 R HA -0.036 4.304 4.340 0.000 0.000 0.268 190 R C 0.628 176.874 176.300 -0.090 0.000 1.006 190 R CA 1.911 57.907 56.100 -0.173 0.000 1.088 190 R CB 0.022 29.903 30.300 -0.700 0.000 0.950 190 R HN 0.902 nan 8.270 nan 0.000 0.419 191 G N 2.760 111.541 108.800 -0.031 0.000 2.199 191 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 191 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 191 G C 0.551 175.445 174.900 -0.010 0.000 0.982 191 G CA 0.512 45.594 45.100 -0.031 0.000 0.632 191 G HN 0.741 nan 8.290 nan 0.000 0.529 192 E N -0.380 119.829 120.200 0.016 0.000 2.276 192 E HA 0.081 4.432 4.350 0.000 0.000 0.193 192 E C 0.798 177.414 176.600 0.027 0.000 0.983 192 E CA 0.200 56.613 56.400 0.021 0.000 0.861 192 E CB 0.322 30.044 29.700 0.036 0.000 0.817 192 E HN 0.394 nan 8.360 nan 0.000 0.485 193 N N 0.882 119.609 118.700 0.044 0.000 2.352 193 N HA -0.020 4.720 4.740 0.000 0.000 0.291 193 N C 0.471 175.974 175.510 -0.012 0.000 1.040 193 N CA 0.038 53.109 53.050 0.036 0.000 0.864 193 N CB 1.886 40.431 38.487 0.097 0.000 1.440 193 N HN 0.053 nan 8.380 nan 0.000 0.483 194 E N 2.821 122.930 120.200 -0.150 0.000 2.118 194 E HA -0.179 4.171 4.350 0.000 0.000 0.195 194 E C 0.626 177.035 176.600 -0.319 0.000 0.992 194 E CA 1.215 57.428 56.400 -0.312 0.000 0.804 194 E CB -0.163 29.207 29.700 -0.551 0.000 0.741 194 E HN 0.694 nan 8.360 nan 0.000 0.458 195 W N 0.936 122.257 121.300 0.036 0.000 2.407 195 W HA -0.025 4.636 4.660 0.000 0.000 0.305 195 W C 2.485 179.028 176.519 0.040 0.000 1.196 195 W CA 0.385 57.749 57.345 0.032 0.000 1.311 195 W CB -0.321 29.144 29.460 0.008 0.000 1.135 195 W HN -0.095 nan 8.180 nan 0.000 0.514 196 V N 0.804 120.861 119.914 0.240 0.000 2.407 196 V HA -0.301 3.820 4.120 0.000 0.000 0.248 196 V C 1.552 177.770 176.094 0.207 0.000 1.055 196 V CA 2.096 64.496 62.300 0.166 0.000 1.049 196 V CB -0.831 31.099 31.823 0.178 0.000 0.662 196 V HN 0.084 nan 8.190 nan 0.000 0.455 197 D N -0.293 120.237 120.400 0.216 0.000 2.218 197 D HA -0.105 4.535 4.640 0.000 0.000 0.204 197 D C 2.191 178.616 176.300 0.207 0.000 0.976 197 D CA 0.706 54.857 54.000 0.251 0.000 0.853 197 D CB -0.162 40.706 40.800 0.113 0.000 0.939 197 D HN 0.298 nan 8.370 nan 0.000 0.481 198 K N 0.337 120.838 120.400 0.168 0.000 2.217 198 K HA -0.002 4.318 4.320 0.000 0.000 0.202 198 K C 1.885 178.610 176.600 0.209 0.000 1.051 198 K CA 0.252 56.658 56.287 0.200 0.000 0.952 198 K CB 0.001 32.663 32.500 0.270 0.000 0.736 198 K HN 0.229 nan 8.250 nan 0.000 0.453 199 I N -1.052 119.568 120.570 0.084 0.000 2.353 199 I HA -0.177 3.993 4.170 0.000 0.000 0.248 199 I C 1.961 177.961 176.117 -0.196 0.000 1.119 199 I CA 0.846 62.056 61.300 -0.150 0.000 1.417 199 I CB -1.091 36.712 38.000 -0.329 0.000 1.078 199 I HN 0.167 nan 8.210 nan 0.000 0.421 200 W N 1.680 122.982 121.300 0.004 0.000 2.467 200 W HA -0.093 4.567 4.660 0.000 0.000 0.275 200 W C 2.513 179.044 176.519 0.020 0.000 1.239 200 W CA 0.438 57.784 57.345 0.001 0.000 1.266 200 W CB -0.145 29.320 29.460 0.008 0.000 1.112 200 W HN 0.169 nan 8.180 nan 0.000 0.576 201 E N -0.039 120.303 120.200 0.236 0.000 2.106 201 E HA -0.226 4.124 4.350 0.000 0.000 0.192 201 E C 2.024 178.707 176.600 0.138 0.000 0.984 201 E CA 1.179 57.682 56.400 0.171 0.000 0.806 201 E CB -0.360 29.426 29.700 0.142 0.000 0.750 201 E HN 0.170 nan 8.360 nan 0.000 0.458 202 L N 0.844 122.135 121.223 0.114 0.000 2.072 202 L HA -0.119 4.221 4.340 0.000 0.000 0.205 202 L C 2.003 178.876 176.870 0.005 0.000 1.079 202 L CA 1.439 56.318 54.840 0.064 0.000 0.752 202 L CB -0.319 41.725 42.059 -0.025 0.000 0.906 202 L HN 0.093 nan 8.230 nan 0.000 0.436 203 L N -0.448 120.753 121.223 -0.036 0.000 2.079 203 L HA -0.223 4.117 4.340 0.000 0.000 0.210 203 L C 2.214 179.157 176.870 0.122 0.000 1.081 203 L CA 1.333 56.161 54.840 -0.020 0.000 0.752 203 L CB -0.790 41.234 42.059 -0.058 0.000 0.896 203 L HN 0.295 nan 8.230 nan 0.000 0.433 204 D N 0.019 120.525 120.400 0.176 0.000 2.117 204 D HA -0.136 4.504 4.640 0.000 0.000 0.198 204 D C 2.247 178.628 176.300 0.135 0.000 0.982 204 D CA 1.450 55.552 54.000 0.171 0.000 0.828 204 D CB -0.078 40.817 40.800 0.158 0.000 0.967 204 D HN 0.295 nan 8.370 nan 0.000 0.464 205 A N 0.534 123.422 122.820 0.113 0.000 1.933 205 A HA -0.133 4.187 4.320 0.000 0.000 0.218 205 A C 2.349 180.013 177.584 0.135 0.000 1.175 205 A CA 0.884 52.986 52.037 0.107 0.000 0.628 205 A CB -0.670 18.374 19.000 0.073 0.000 0.814 205 A HN 0.202 nan 8.150 nan 0.000 0.444 206 I N -0.281 120.350 120.570 0.101 0.000 2.202 206 I HA -0.219 3.951 4.170 0.000 0.000 0.242 206 I C 1.924 178.143 176.117 0.170 0.000 1.091 206 I CA 1.395 62.752 61.300 0.096 0.000 1.368 206 I CB -0.455 37.513 38.000 -0.053 0.000 1.058 206 I HN 0.244 nan 8.210 nan 0.000 0.410 207 D N 0.495 121.018 120.400 0.204 0.000 2.104 207 D HA -0.231 4.409 4.640 0.000 0.000 0.194 207 D C 2.060 178.445 176.300 0.143 0.000 0.994 207 D CA 1.460 55.603 54.000 0.238 0.000 0.830 207 D CB -0.107 40.827 40.800 0.222 0.000 0.959 207 D HN 0.283 nan 8.370 nan 0.000 0.452 208 E N -0.610 119.666 120.200 0.128 0.000 2.060 208 E HA -0.118 4.232 4.350 0.000 0.000 0.189 208 E C 1.986 178.634 176.600 0.080 0.000 0.974 208 E CA 0.603 57.061 56.400 0.096 0.000 0.808 208 E CB -0.396 29.368 29.700 0.107 0.000 0.768 208 E HN 0.275 nan 8.360 nan 0.000 0.453 209 Y N 0.400 120.688 120.300 -0.020 0.000 2.286 209 Y HA 0.199 4.749 4.550 0.000 0.000 0.293 209 Y C 0.334 176.100 175.900 -0.223 0.000 1.124 209 Y CA 0.782 58.837 58.100 -0.074 0.000 1.178 209 Y CB 0.327 38.781 38.460 -0.011 0.000 1.010 209 Y HN -0.070 nan 8.280 nan 0.000 0.536 210 I N 4.812 125.293 120.570 -0.148 0.000 2.291 210 I HA 0.178 4.349 4.170 0.000 0.000 0.292 210 I C -2.151 173.805 176.117 -0.268 0.000 1.064 210 I CA -1.996 59.130 61.300 -0.291 0.000 1.269 210 I CB 0.633 38.639 38.000 0.009 0.000 1.418 210 I HN 0.030 nan 8.210 nan 0.000 0.485 211 P HA 0.065 nan 4.420 nan 0.000 0.272 211 P C -0.400 176.836 177.300 -0.106 0.000 1.223 211 P CA -0.245 62.707 63.100 -0.246 0.000 0.784 211 P CB 0.698 32.222 31.700 -0.295 0.000 0.923 212 T N 4.939 119.460 114.554 -0.056 0.000 2.727 212 T HA 0.259 4.609 4.350 0.000 0.000 0.295 212 T C -1.518 173.179 174.700 -0.004 0.000 0.915 212 T CA -0.678 61.407 62.100 -0.025 0.000 1.066 212 T CB -0.317 68.538 68.868 -0.021 0.000 0.891 212 T HN 0.434 nan 8.240 nan 0.000 0.516 213 P HA 0.230 nan 4.420 nan 0.000 0.272 213 P C -0.567 176.752 177.300 0.032 0.000 1.240 213 P CA -0.480 62.641 63.100 0.035 0.000 0.791 213 P CB 0.656 32.388 31.700 0.053 0.000 0.978 214 V N 3.470 123.404 119.914 0.034 0.000 2.488 214 V HA 0.159 4.279 4.120 0.000 0.000 0.277 214 V C 1.025 177.142 176.094 0.038 0.000 1.046 214 V CA -0.337 61.983 62.300 0.032 0.000 0.986 214 V CB 0.155 31.995 31.823 0.028 0.000 0.989 214 V HN 0.479 nan 8.190 nan 0.000 0.475 215 R N 2.928 123.452 120.500 0.041 0.000 2.349 215 R HA 0.314 4.654 4.340 0.000 0.000 0.299 215 R C -0.425 175.899 176.300 0.040 0.000 1.027 215 R CA -0.657 55.470 56.100 0.046 0.000 0.958 215 R CB 0.658 30.991 30.300 0.056 0.000 1.047 215 R HN 0.582 nan 8.270 nan 0.000 0.468 216 D N 2.956 123.379 120.400 0.040 0.000 2.713 216 D HA -0.001 4.639 4.640 0.000 0.000 0.229 216 D C 1.434 177.760 176.300 0.043 0.000 1.136 216 D CA 0.084 54.105 54.000 0.035 0.000 1.010 216 D CB 0.356 41.174 40.800 0.029 0.000 1.084 216 D HN 0.323 nan 8.370 nan 0.000 0.495 217 V N -2.006 117.934 119.914 0.044 0.000 2.970 217 V HA -0.098 4.022 4.120 0.000 0.000 0.260 217 V C 1.073 177.195 176.094 0.047 0.000 1.100 217 V CA 1.098 63.428 62.300 0.050 0.000 1.122 217 V CB -0.006 31.843 31.823 0.043 0.000 0.721 217 V HN 0.030 nan 8.190 nan 0.000 0.483 218 D N 0.334 120.757 120.400 0.038 0.000 2.340 218 D HA 0.142 4.782 4.640 0.000 0.000 0.220 218 D C 0.782 177.104 176.300 0.036 0.000 1.039 218 D CA 0.420 54.440 54.000 0.034 0.000 0.866 218 D CB 0.332 41.147 40.800 0.026 0.000 0.913 218 D HN 0.583 nan 8.370 nan 0.000 0.523 219 K N 0.959 121.383 120.400 0.041 0.000 2.109 219 K HA 0.372 4.692 4.320 0.000 0.000 0.243 219 K C -2.531 174.102 176.600 0.055 0.000 1.006 219 K CA -1.779 54.531 56.287 0.038 0.000 0.917 219 K CB 0.416 32.932 32.500 0.027 0.000 1.081 219 K HN -0.234 nan 8.250 nan 0.000 0.468 220 P HA -0.091 nan 4.420 nan 0.000 0.265 220 P C -0.625 176.731 177.300 0.093 0.000 1.193 220 P CA 0.019 63.163 63.100 0.072 0.000 0.765 220 P CB 0.185 31.910 31.700 0.042 0.000 0.823 221 F N 5.173 125.122 119.950 -0.002 0.000 2.629 221 F HA 0.220 4.747 4.527 0.000 0.000 0.377 221 F C -0.358 175.440 175.800 -0.004 0.000 1.101 221 F CA 0.527 58.524 58.000 -0.004 0.000 1.301 221 F CB 0.056 39.052 39.000 -0.007 0.000 1.062 221 F HN 0.106 nan 8.300 nan 0.000 0.583 222 L N 9.483 130.133 121.223 -0.955 0.000 2.676 222 L HA 0.393 4.733 4.340 0.000 0.000 0.262 222 L C -1.948 174.476 176.870 -0.744 0.000 0.932 222 L CA -0.501 53.877 54.840 -0.770 0.000 0.932 222 L CB 1.651 43.522 42.059 -0.313 0.000 1.355 222 L HN 0.901 nan 8.230 nan 0.000 0.421 223 M N 7.507 126.707 119.600 -0.666 0.000 2.183 223 M HA 0.533 5.013 4.480 0.000 0.000 0.277 223 M C -2.789 173.416 176.300 -0.159 0.000 0.995 223 M CA -1.227 53.884 55.300 -0.315 0.000 0.969 223 M CB 2.710 35.203 32.600 -0.178 0.000 1.659 223 M HN 0.291 nan 8.290 nan 0.000 0.462 224 P HA 0.152 nan 4.420 nan 0.000 0.276 224 P C -0.855 176.434 177.300 -0.018 0.000 1.230 224 P CA -0.348 62.725 63.100 -0.045 0.000 0.776 224 P CB 0.864 32.555 31.700 -0.014 0.000 0.888 225 V N 3.701 123.605 119.914 -0.016 0.000 2.470 225 V HA 0.018 4.138 4.120 0.000 0.000 0.276 225 V C 1.624 177.719 176.094 0.002 0.000 1.040 225 V CA 0.534 62.832 62.300 -0.003 0.000 1.008 225 V CB 0.722 32.536 31.823 -0.016 0.000 0.990 225 V HN 0.603 nan 8.190 nan 0.000 0.477 226 E N 3.721 123.934 120.200 0.022 0.000 2.057 226 E HA 0.034 4.384 4.350 0.000 0.000 0.190 226 E C 0.245 176.848 176.600 0.005 0.000 0.969 226 E CA 1.074 57.492 56.400 0.031 0.000 0.812 226 E CB 0.395 30.136 29.700 0.068 0.000 0.777 226 E HN 0.797 nan 8.360 nan 0.000 0.455 227 D N -1.136 119.262 120.400 -0.003 0.000 2.583 227 D HA 0.349 4.989 4.640 0.000 0.000 0.248 227 D C -1.409 174.726 176.300 -0.275 0.000 1.209 227 D CA -0.570 53.329 54.000 -0.168 0.000 0.848 227 D CB 2.400 43.128 40.800 -0.121 0.000 1.431 227 D HN -0.094 nan 8.370 nan 0.000 0.436 228 V N 1.642 121.200 119.914 -0.594 0.000 2.577 228 V HA 0.587 4.707 4.120 0.000 0.000 0.303 228 V C -0.967 174.713 176.094 -0.690 0.000 1.042 228 V CA -0.570 61.477 62.300 -0.422 0.000 0.872 228 V CB 1.303 32.998 31.823 -0.214 0.000 0.998 228 V HN 0.406 nan 8.190 nan 0.000 0.423 229 F N 0.793 120.751 119.950 0.013 0.000 2.650 229 F HA 0.686 5.213 4.527 0.000 0.000 0.320 229 F C 0.313 176.119 175.800 0.010 0.000 1.091 229 F CA -0.890 57.118 58.000 0.013 0.000 0.962 229 F CB 2.183 41.194 39.000 0.018 0.000 1.363 229 F HN 0.213 nan 8.300 nan 0.000 0.482 230 T N 2.440 117.126 114.554 0.221 0.000 2.809 230 T HA 0.478 4.828 4.350 0.000 0.000 0.296 230 T C -0.165 174.596 174.700 0.103 0.000 1.015 230 T CA -0.373 61.798 62.100 0.119 0.000 0.954 230 T CB 0.236 69.150 68.868 0.076 0.000 0.950 230 T HN 0.317 nan 8.240 nan 0.000 0.450 231 I N 4.585 125.201 120.570 0.077 0.000 2.372 231 I HA 0.052 4.223 4.170 0.000 0.000 0.298 231 I C 1.241 177.378 176.117 0.033 0.000 1.137 231 I CA -0.487 60.839 61.300 0.044 0.000 1.314 231 I CB -0.348 37.669 38.000 0.030 0.000 1.444 231 I HN 0.698 nan 8.210 nan 0.000 0.541 232 T N 2.741 117.314 114.554 0.032 0.000 2.447 232 T HA -0.049 4.301 4.350 0.000 0.000 0.224 232 T C 1.255 175.966 174.700 0.018 0.000 1.058 232 T CA 0.278 62.393 62.100 0.025 0.000 1.224 232 T CB -0.069 68.811 68.868 0.021 0.000 1.029 232 T HN 1.111 nan 8.240 nan 0.000 0.475 233 G N 3.558 112.369 108.800 0.017 0.000 2.147 233 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 233 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 233 G C 0.627 175.534 174.900 0.012 0.000 1.005 233 G CA 0.387 45.495 45.100 0.013 0.000 0.713 233 G HN 0.864 nan 8.290 nan 0.000 0.515 234 R N -1.415 119.094 120.500 0.015 0.000 2.729 234 R HA 0.472 4.812 4.340 0.000 0.000 0.215 234 R C 1.093 177.403 176.300 0.017 0.000 0.970 234 R CA 0.596 56.705 56.100 0.014 0.000 1.196 234 R CB 1.018 31.326 30.300 0.013 0.000 1.670 234 R HN 1.612 nan 8.270 nan 0.000 0.575 235 G N 0.924 109.738 108.800 0.023 0.000 2.353 235 G HA2 -0.188 3.772 3.960 0.000 0.000 0.615 235 G HA3 -0.188 3.772 3.960 0.000 0.000 0.615 235 G C -0.526 174.397 174.900 0.038 0.000 1.280 235 G CA -0.524 44.590 45.100 0.025 0.000 1.000 235 G HN 0.099 nan 8.290 nan 0.000 0.516 236 T N -2.385 112.190 114.554 0.035 0.000 2.897 236 T HA 0.651 5.002 4.350 0.000 0.000 0.294 236 T C 0.051 174.785 174.700 0.057 0.000 1.004 236 T CA 0.105 62.234 62.100 0.047 0.000 1.106 236 T CB 1.776 70.660 68.868 0.027 0.000 0.949 236 T HN 2.095 nan 8.240 nan 0.000 0.520 237 V N 1.538 121.507 119.914 0.093 0.000 2.709 237 V HA 0.790 4.910 4.120 0.000 0.000 0.308 237 V C -0.628 175.540 176.094 0.123 0.000 1.062 237 V CA -0.763 61.599 62.300 0.103 0.000 0.901 237 V CB 1.461 33.356 31.823 0.120 0.000 1.003 237 V HN 1.421 nan 8.190 nan 0.000 0.425 238 A N 4.378 127.252 122.820 0.090 0.000 2.303 238 A HA 0.839 5.159 4.320 0.000 0.000 0.320 238 A C 0.083 177.727 177.584 0.101 0.000 1.192 238 A CA -0.004 52.079 52.037 0.077 0.000 0.821 238 A CB 1.146 20.174 19.000 0.047 0.000 1.188 238 A HN 1.279 nan 8.150 nan 0.000 0.492 239 T N -0.169 114.464 114.554 0.131 0.000 2.945 239 T HA 0.895 5.246 4.350 0.000 0.000 0.286 239 T C 0.202 174.961 174.700 0.099 0.000 1.025 239 T CA -0.089 62.089 62.100 0.131 0.000 1.039 239 T CB 1.790 70.785 68.868 0.211 0.000 1.068 239 T HN 2.131 nan 8.240 nan 0.000 0.497 240 G N 0.588 109.439 108.800 0.085 0.000 2.313 240 G HA2 0.422 4.382 3.960 0.000 0.000 0.296 240 G HA3 0.422 4.382 3.960 0.000 0.000 0.296 240 G C -1.770 173.169 174.900 0.065 0.000 1.356 240 G CA -1.107 44.035 45.100 0.071 0.000 0.833 240 G HN 0.760 nan 8.290 nan 0.000 0.552 241 R N 0.552 121.087 120.500 0.058 0.000 2.255 241 R HA 0.453 4.793 4.340 0.000 0.000 0.326 241 R C 0.075 176.399 176.300 0.039 0.000 0.986 241 R CA -0.726 55.410 56.100 0.061 0.000 0.847 241 R CB 0.543 30.888 30.300 0.076 0.000 1.111 241 R HN 0.486 nan 8.270 nan 0.000 0.452 242 I N 4.198 124.799 120.570 0.052 0.000 2.662 242 I HA -0.112 4.058 4.170 0.000 0.000 0.285 242 I C 1.734 177.862 176.117 0.018 0.000 1.161 242 I CA 0.528 61.855 61.300 0.046 0.000 1.415 242 I CB 0.716 38.800 38.000 0.140 0.000 1.385 242 I HN 0.694 nan 8.210 nan 0.000 0.552 243 E N 7.491 127.666 120.200 -0.041 0.000 2.112 243 E HA -0.030 4.320 4.350 0.000 0.000 0.190 243 E C 0.325 176.918 176.600 -0.010 0.000 0.979 243 E CA 0.513 56.898 56.400 -0.025 0.000 0.814 243 E CB 0.483 30.152 29.700 -0.052 0.000 0.762 243 E HN 0.713 nan 8.360 nan 0.000 0.460 244 R N -2.091 118.393 120.500 -0.026 0.000 2.690 244 R HA 0.508 4.848 4.340 0.000 0.000 0.269 244 R C -0.047 176.294 176.300 0.069 0.000 1.037 244 R CA -0.555 55.554 56.100 0.016 0.000 0.877 244 R CB 0.679 30.978 30.300 -0.001 0.000 1.255 244 R HN 0.116 nan 8.270 nan 0.000 0.467 245 G N 1.113 109.978 108.800 0.108 0.000 2.642 245 G HA2 -0.188 3.772 3.960 0.000 0.000 0.231 245 G HA3 -0.188 3.772 3.960 0.000 0.000 0.231 245 G C -1.217 173.820 174.900 0.228 0.000 1.338 245 G CA 0.058 45.266 45.100 0.181 0.000 0.883 245 G HN 0.763 nan 8.290 nan 0.000 0.570 246 K N -1.845 118.690 120.400 0.225 0.000 2.522 246 K HA 0.783 5.104 4.320 0.000 0.000 0.275 246 K C -1.266 175.186 176.600 -0.247 0.000 1.006 246 K CA -0.638 55.685 56.287 0.061 0.000 0.890 246 K CB 3.003 35.504 32.500 0.002 0.000 1.475 246 K HN 1.166 nan 8.250 nan 0.000 0.441 247 V N 1.448 121.144 119.914 -0.364 0.000 2.969 247 V HA 0.615 4.735 4.120 0.000 0.000 0.304 247 V C -2.095 173.818 176.094 -0.303 0.000 1.192 247 V CA -0.446 61.497 62.300 -0.595 0.000 0.962 247 V CB 1.969 33.112 31.823 -1.134 0.000 1.045 247 V HN 0.840 nan 8.190 nan 0.000 0.428 248 K N 3.838 124.089 120.400 -0.248 0.000 2.533 248 K HA 0.759 5.080 4.320 0.000 0.000 0.272 248 K C -1.292 175.234 176.600 -0.123 0.000 0.985 248 K CA -0.964 55.234 56.287 -0.149 0.000 0.876 248 K CB 1.967 34.403 32.500 -0.106 0.000 1.452 248 K HN 0.379 nan 8.250 nan 0.000 0.439 249 V N 1.439 121.302 119.914 -0.085 0.000 2.720 249 V HA 0.157 4.277 4.120 0.000 0.000 0.307 249 V C 1.439 177.497 176.094 -0.061 0.000 1.071 249 V CA 2.023 64.285 62.300 -0.065 0.000 1.199 249 V CB 0.143 31.939 31.823 -0.045 0.000 0.900 249 V HN 1.118 nan 8.190 nan 0.000 0.494 250 G N 3.542 112.310 108.800 -0.054 0.000 2.195 250 G HA2 -0.182 3.778 3.960 0.000 0.000 0.246 250 G HA3 -0.182 3.778 3.960 0.000 0.000 0.246 250 G C -0.078 174.790 174.900 -0.053 0.000 0.984 250 G CA 0.044 45.117 45.100 -0.045 0.000 0.633 250 G HN 0.678 nan 8.290 nan 0.000 0.525 251 D N 1.378 121.732 120.400 -0.077 0.000 2.350 251 D HA 0.438 5.079 4.640 0.000 0.000 0.249 251 D C 0.462 176.725 176.300 -0.063 0.000 1.119 251 D CA 0.111 54.057 54.000 -0.089 0.000 0.886 251 D CB 0.848 41.550 40.800 -0.163 0.000 1.195 251 D HN 0.380 nan 8.370 nan 0.000 0.437 252 E N 0.659 120.836 120.200 -0.038 0.000 2.283 252 E HA 0.382 4.732 4.350 0.000 0.000 0.278 252 E C -0.478 176.126 176.600 0.007 0.000 1.027 252 E CA -0.632 55.760 56.400 -0.014 0.000 0.843 252 E CB 1.610 31.307 29.700 -0.005 0.000 1.062 252 E HN 0.272 nan 8.360 nan 0.000 0.401 253 V N 0.085 120.015 119.914 0.026 0.000 3.007 253 V HA 0.520 4.640 4.120 0.000 0.000 0.311 253 V C -0.628 175.500 176.094 0.056 0.000 1.120 253 V CA -1.001 61.346 62.300 0.077 0.000 0.980 253 V CB 2.079 33.981 31.823 0.131 0.000 1.033 253 V HN 0.562 nan 8.190 nan 0.000 0.429 254 E N 2.627 122.863 120.200 0.059 0.000 2.191 254 E HA 0.620 4.970 4.350 0.000 0.000 0.274 254 E C -1.141 175.468 176.600 0.015 0.000 0.948 254 E CA -0.787 55.626 56.400 0.022 0.000 0.802 254 E CB 2.711 32.413 29.700 0.004 0.000 1.137 254 E HN 0.694 nan 8.360 nan 0.000 0.397 255 I N 3.125 123.692 120.570 -0.005 0.000 2.330 255 I HA 0.201 4.372 4.170 0.000 0.000 0.286 255 I C -0.639 175.453 176.117 -0.041 0.000 1.025 255 I CA -0.678 60.612 61.300 -0.017 0.000 1.197 255 I CB 0.939 38.931 38.000 -0.014 0.000 1.358 255 I HN 0.109 nan 8.210 nan 0.000 0.467 256 V N 5.283 125.163 119.914 -0.058 0.000 2.483 256 V HA 0.903 5.023 4.120 0.000 0.000 0.295 256 V C 0.554 176.588 176.094 -0.100 0.000 1.035 256 V CA -0.422 61.827 62.300 -0.086 0.000 0.896 256 V CB 1.144 32.907 31.823 -0.101 0.000 0.986 256 V HN 1.038 nan 8.190 nan 0.000 0.447 257 G N 2.400 111.131 108.800 -0.116 0.000 2.662 257 G HA2 0.031 3.991 3.960 0.000 0.000 0.686 257 G HA3 0.031 3.991 3.960 0.000 0.000 0.686 257 G C -0.076 174.769 174.900 -0.093 0.000 1.271 257 G CA -0.354 44.673 45.100 -0.121 0.000 0.816 257 G HN 1.315 nan 8.290 nan 0.000 0.608 258 L N -1.890 119.279 121.223 -0.091 0.000 3.832 258 L HA -0.313 4.027 4.340 0.000 0.000 0.359 258 L C 2.168 179.001 176.870 -0.062 0.000 2.750 258 L CA 2.460 57.257 54.840 -0.071 0.000 2.342 258 L CB -1.806 40.216 42.059 -0.062 0.000 2.206 258 L HN 2.432 nan 8.230 nan 0.000 0.725 259 A N 0.176 122.960 122.820 -0.060 0.000 2.327 259 A HA 0.435 4.755 4.320 0.000 0.000 0.255 259 A C -1.183 176.369 177.584 -0.053 0.000 1.099 259 A CA -0.064 51.943 52.037 -0.051 0.000 0.801 259 A CB -0.209 18.763 19.000 -0.047 0.000 1.062 259 A HN 0.209 nan 8.150 nan 0.000 0.496 260 P HA -0.025 nan 4.420 nan 0.000 0.217 260 P C -0.030 177.242 177.300 -0.048 0.000 1.150 260 P CA 1.259 64.333 63.100 -0.043 0.000 0.832 260 P CB 0.237 31.917 31.700 -0.034 0.000 0.787 261 E N -2.222 117.950 120.200 -0.047 0.000 2.393 261 E HA 0.261 4.612 4.350 0.000 0.000 0.273 261 E C -0.595 175.973 176.600 -0.052 0.000 0.918 261 E CA -0.467 55.903 56.400 -0.049 0.000 0.773 261 E CB 1.229 30.906 29.700 -0.038 0.000 1.275 261 E HN -0.259 nan 8.360 nan 0.000 0.451 262 T N 1.703 116.223 114.554 -0.057 0.000 2.870 262 T HA 0.209 4.559 4.350 0.000 0.000 0.300 262 T C 0.381 175.059 174.700 -0.037 0.000 0.989 262 T CA 0.108 62.175 62.100 -0.054 0.000 1.139 262 T CB 0.474 69.306 68.868 -0.060 0.000 0.920 262 T HN 0.182 nan 8.240 nan 0.000 0.537 263 R N 2.211 122.693 120.500 -0.031 0.000 2.532 263 R HA 0.500 4.840 4.340 0.000 0.000 0.295 263 R C -0.606 175.686 176.300 -0.012 0.000 0.968 263 R CA -0.809 55.279 56.100 -0.021 0.000 0.916 263 R CB 0.900 31.188 30.300 -0.019 0.000 1.124 263 R HN 0.508 nan 8.270 nan 0.000 0.463 264 K N 2.291 122.686 120.400 -0.009 0.000 2.345 264 K HA 0.341 4.661 4.320 0.000 0.000 0.255 264 K C -1.347 175.252 176.600 -0.001 0.000 0.934 264 K CA -0.416 55.870 56.287 -0.002 0.000 0.801 264 K CB 2.140 34.638 32.500 -0.003 0.000 1.137 264 K HN 0.648 nan 8.250 nan 0.000 0.424 265 T N 1.266 115.822 114.554 0.004 0.000 2.647 265 T HA 0.521 4.871 4.350 0.000 0.000 0.295 265 T C -1.659 173.040 174.700 -0.001 0.000 1.126 265 T CA -0.530 61.571 62.100 0.001 0.000 1.040 265 T CB 1.380 70.249 68.868 0.002 0.000 1.472 265 T HN 0.229 nan 8.240 nan 0.000 0.500 266 V N 1.777 121.688 119.914 -0.006 0.000 2.604 266 V HA 0.536 4.656 4.120 0.000 0.000 0.305 266 V C -0.127 175.955 176.094 -0.019 0.000 1.043 266 V CA -0.826 61.465 62.300 -0.015 0.000 0.888 266 V CB 1.913 33.726 31.823 -0.017 0.000 0.995 266 V HN 0.767 nan 8.190 nan 0.000 0.429 267 V N 4.032 123.924 119.914 -0.035 0.000 2.521 267 V HA 0.131 4.251 4.120 0.000 0.000 0.286 267 V C 1.422 177.494 176.094 -0.036 0.000 1.034 267 V CA 0.937 63.212 62.300 -0.043 0.000 1.045 267 V CB 1.050 32.823 31.823 -0.083 0.000 0.974 267 V HN 1.145 nan 8.190 nan 0.000 0.480 268 T N 0.669 115.208 114.554 -0.025 0.000 3.023 268 T HA 0.443 4.793 4.350 0.000 0.000 0.253 268 T C 0.603 175.290 174.700 -0.022 0.000 1.038 268 T CA 0.395 62.483 62.100 -0.020 0.000 0.962 268 T CB 0.511 69.372 68.868 -0.011 0.000 1.018 268 T HN 1.013 nan 8.240 nan 0.000 0.521 269 G N 0.068 108.852 108.800 -0.026 0.000 2.667 269 G HA2 0.527 4.488 3.960 0.000 0.000 0.294 269 G HA3 0.527 4.488 3.960 0.000 0.000 0.294 269 G C -2.129 172.749 174.900 -0.036 0.000 1.467 269 G CA -0.598 44.486 45.100 -0.027 0.000 0.852 269 G HN 0.266 nan 8.290 nan 0.000 0.521 270 V N 0.970 120.858 119.914 -0.043 0.000 2.612 270 V HA 0.586 4.706 4.120 0.000 0.000 0.301 270 V C -0.589 175.468 176.094 -0.061 0.000 1.059 270 V CA -0.749 61.517 62.300 -0.058 0.000 0.886 270 V CB 1.614 33.390 31.823 -0.078 0.000 1.007 270 V HN 0.838 nan 8.190 nan 0.000 0.426 271 E N 3.808 123.962 120.200 -0.076 0.000 2.343 271 E HA 0.671 5.021 4.350 0.000 0.000 0.270 271 E C -1.125 175.367 176.600 -0.180 0.000 0.895 271 E CA -1.169 55.175 56.400 -0.093 0.000 0.767 271 E CB 2.993 32.658 29.700 -0.059 0.000 1.248 271 E HN 0.556 nan 8.360 nan 0.000 0.440 272 M N 2.842 122.302 119.600 -0.234 0.000 2.078 272 M HA 0.254 4.734 4.480 0.000 0.000 0.320 272 M C -0.971 175.191 176.300 -0.229 0.000 0.969 272 M CA -0.083 54.953 55.300 -0.440 0.000 0.929 272 M CB 0.156 32.217 32.600 -0.900 0.000 1.504 272 M HN 0.554 nan 8.290 nan 0.000 0.419 273 H N 4.613 123.562 119.070 -0.201 0.000 2.692 273 H HA -0.179 4.377 4.556 0.000 0.000 0.316 273 H C -0.056 175.235 175.328 -0.063 0.000 1.176 273 H CA 1.207 57.179 56.048 -0.126 0.000 1.142 273 H CB -1.080 28.640 29.762 -0.069 0.000 1.475 273 H HN 0.962 nan 8.280 nan 0.000 0.423 274 R N -1.931 118.564 120.500 -0.009 0.000 3.878 274 R HA -0.189 4.151 4.340 0.000 0.000 0.330 274 R C -0.332 175.983 176.300 0.025 0.000 1.186 274 R CA 1.500 57.600 56.100 -0.000 0.000 0.885 274 R CB -0.957 29.346 30.300 0.005 0.000 1.377 274 R HN 0.418 nan 8.270 nan 0.000 0.523 275 K N 0.484 120.908 120.400 0.039 0.000 2.270 275 K HA 0.297 4.617 4.320 0.000 0.000 0.255 275 K C -0.130 176.501 176.600 0.053 0.000 0.936 275 K CA -0.693 55.641 56.287 0.078 0.000 0.809 275 K CB 1.862 34.471 32.500 0.182 0.000 1.131 275 K HN -0.133 nan 8.250 nan 0.000 0.427 276 T N 2.814 117.395 114.554 0.045 0.000 2.866 276 T HA -0.015 4.335 4.350 0.000 0.000 0.293 276 T C -0.339 174.389 174.700 0.047 0.000 1.005 276 T CA 0.163 62.279 62.100 0.027 0.000 1.162 276 T CB -0.054 68.826 68.868 0.020 0.000 0.968 276 T HN 0.217 nan 8.240 nan 0.000 0.530 277 L N 3.941 125.169 121.223 0.009 0.000 2.333 277 L HA 0.339 4.679 4.340 0.000 0.000 0.280 277 L C 1.257 178.122 176.870 -0.007 0.000 1.004 277 L CA -0.270 54.577 54.840 0.012 0.000 0.820 277 L CB 1.540 43.559 42.059 -0.068 0.000 1.247 277 L HN 0.697 nan 8.230 nan 0.000 0.416 278 Q N 2.665 122.471 119.800 0.011 0.000 2.014 278 Q HA -0.156 4.185 4.340 0.000 0.000 0.207 278 Q C -0.204 175.777 176.000 -0.031 0.000 0.993 278 Q CA 2.063 57.862 55.803 -0.008 0.000 0.850 278 Q CB 0.252 28.991 28.738 0.002 0.000 0.916 278 Q HN 0.746 nan 8.270 nan 0.000 0.417 279 E N -1.450 118.730 120.200 -0.035 0.000 2.347 279 E HA 0.398 4.748 4.350 0.000 0.000 0.285 279 E C -1.474 175.089 176.600 -0.063 0.000 0.925 279 E CA -0.291 56.074 56.400 -0.059 0.000 0.779 279 E CB 1.430 31.099 29.700 -0.052 0.000 1.233 279 E HN 0.328 nan 8.360 nan 0.000 0.414 280 G N 4.054 112.803 108.800 -0.085 0.000 2.415 280 G HA2 0.553 4.513 3.960 0.000 0.000 0.269 280 G HA3 0.553 4.513 3.960 0.000 0.000 0.269 280 G C 0.007 174.891 174.900 -0.026 0.000 1.209 280 G CA -0.470 44.586 45.100 -0.073 0.000 0.835 280 G HN 0.547 nan 8.290 nan 0.000 0.534 281 I N -0.777 119.787 120.570 -0.009 0.000 3.002 281 I HA 0.829 4.999 4.170 0.000 0.000 0.310 281 I C 0.463 176.616 176.117 0.060 0.000 1.087 281 I CA -1.553 59.769 61.300 0.036 0.000 1.017 281 I CB 2.112 40.127 38.000 0.025 0.000 1.226 281 I HN 0.634 nan 8.210 nan 0.000 0.443 282 A N 2.487 125.356 122.820 0.082 0.000 2.584 282 A HA 0.413 4.733 4.320 0.000 0.000 0.239 282 A C 1.301 178.933 177.584 0.080 0.000 1.043 282 A CA 1.018 53.102 52.037 0.079 0.000 0.756 282 A CB -1.016 18.024 19.000 0.067 0.000 0.963 282 A HN 1.997 nan 8.150 nan 0.000 0.511 283 G N 2.040 110.895 108.800 0.091 0.000 2.279 283 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 283 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 283 G C -0.054 174.963 174.900 0.195 0.000 1.015 283 G CA 0.224 45.413 45.100 0.148 0.000 0.621 283 G HN 0.818 nan 8.290 nan 0.000 0.506 284 D N 1.230 121.655 120.400 0.042 0.000 2.350 284 D HA 0.356 4.996 4.640 0.000 0.000 0.249 284 D C -0.053 176.203 176.300 -0.073 0.000 1.119 284 D CA -0.059 53.843 54.000 -0.164 0.000 0.886 284 D CB 0.790 41.444 40.800 -0.244 0.000 1.195 284 D HN 0.225 nan 8.370 nan 0.000 0.437 285 N N 2.116 120.757 118.700 -0.099 0.000 2.485 285 N HA 0.246 4.986 4.740 0.000 0.000 0.243 285 N C -0.745 174.663 175.510 -0.170 0.000 0.987 285 N CA -0.310 52.731 53.050 -0.015 0.000 0.940 285 N CB 0.815 39.398 38.487 0.160 0.000 1.122 285 N HN 0.223 nan 8.380 nan 0.000 0.509 286 V N 0.413 120.262 119.914 -0.108 0.000 3.164 286 V HA 0.920 5.040 4.120 0.000 0.000 0.313 286 V C 0.345 176.403 176.094 -0.060 0.000 1.188 286 V CA -0.971 61.242 62.300 -0.144 0.000 1.058 286 V CB 1.321 33.065 31.823 -0.131 0.000 1.110 286 V HN 0.427 nan 8.190 nan 0.000 0.453 287 G N -0.079 108.682 108.800 -0.064 0.000 2.487 287 G HA2 0.600 4.561 3.960 0.000 0.000 0.314 287 G HA3 0.600 4.561 3.960 0.000 0.000 0.314 287 G C -1.166 173.734 174.900 -0.000 0.000 1.267 287 G CA -0.525 44.571 45.100 -0.006 0.000 0.937 287 G HN 0.957 nan 8.290 nan 0.000 0.481 288 V N 4.026 123.960 119.914 0.032 0.000 2.311 288 V HA 0.273 4.394 4.120 0.000 0.000 0.275 288 V C -0.166 175.945 176.094 0.028 0.000 1.022 288 V CA -0.703 61.612 62.300 0.024 0.000 0.830 288 V CB 0.927 32.784 31.823 0.056 0.000 1.012 288 V HN 0.558 nan 8.190 nan 0.000 0.452 289 L N 6.525 127.755 121.223 0.012 0.000 2.367 289 L HA 0.413 4.753 4.340 0.000 0.000 0.275 289 L C -0.051 176.825 176.870 0.010 0.000 1.129 289 L CA 0.636 55.486 54.840 0.016 0.000 0.839 289 L CB 0.514 42.578 42.059 0.008 0.000 1.133 289 L HN 0.427 nan 8.230 nan 0.000 0.453 290 L N 3.374 124.607 121.223 0.016 0.000 2.334 290 L HA 0.581 4.921 4.340 0.000 0.000 0.273 290 L C 0.321 177.195 176.870 0.006 0.000 1.013 290 L CA -0.830 54.016 54.840 0.010 0.000 0.816 290 L CB 1.613 43.681 42.059 0.016 0.000 1.278 290 L HN 0.578 nan 8.230 nan 0.000 0.431 291 R N 1.051 121.552 120.500 0.001 0.000 2.490 291 R HA 0.242 4.582 4.340 0.000 0.000 0.280 291 R C 0.970 177.270 176.300 0.000 0.000 1.077 291 R CA 0.646 56.746 56.100 -0.001 0.000 1.065 291 R CB 0.846 31.143 30.300 -0.005 0.000 1.003 291 R HN 0.873 nan 8.270 nan 0.000 0.470 292 G N 2.516 111.316 108.800 0.000 0.000 2.393 292 G HA2 -0.283 3.677 3.960 0.000 0.000 0.304 292 G HA3 -0.283 3.677 3.960 0.000 0.000 0.304 292 G C 0.003 174.903 174.900 -0.001 0.000 0.977 292 G CA 0.926 46.026 45.100 -0.001 0.000 0.803 292 G HN 0.635 nan 8.290 nan 0.000 0.511 293 V N -1.847 118.068 119.914 0.001 0.000 2.495 293 V HA 0.890 5.010 4.120 0.000 0.000 0.298 293 V C 0.379 176.473 176.094 0.000 0.000 1.031 293 V CA -0.293 62.006 62.300 -0.001 0.000 0.871 293 V CB 1.519 33.341 31.823 -0.001 0.000 0.988 293 V HN 0.994 nan 8.190 nan 0.000 0.432 294 S N 4.527 120.225 115.700 -0.003 0.000 2.669 294 S HA 0.395 4.865 4.470 0.000 0.000 0.270 294 S C 0.964 175.558 174.600 -0.009 0.000 1.225 294 S CA -0.221 57.977 58.200 -0.003 0.000 0.991 294 S CB 0.935 64.132 63.200 -0.005 0.000 0.987 294 S HN 1.092 nan 8.310 nan 0.000 0.552 295 R N -0.068 120.426 120.500 -0.010 0.000 2.357 295 R HA 0.106 4.446 4.340 0.000 0.000 0.202 295 R C 0.221 176.501 176.300 -0.034 0.000 1.047 295 R CA 0.654 56.739 56.100 -0.026 0.000 1.034 295 R CB -0.320 29.963 30.300 -0.028 0.000 0.875 295 R HN 0.544 nan 8.270 nan 0.000 0.473 296 E N 1.119 121.304 120.200 -0.025 0.000 2.481 296 E HA 0.011 4.361 4.350 0.000 0.000 0.198 296 E C 0.438 177.022 176.600 -0.027 0.000 1.027 296 E CA 0.349 56.733 56.400 -0.026 0.000 0.900 296 E CB 0.678 30.366 29.700 -0.020 0.000 0.993 296 E HN 0.601 nan 8.360 nan 0.000 0.482 297 E N 0.115 120.300 120.200 -0.025 0.000 2.511 297 E HA 0.132 4.482 4.350 0.000 0.000 0.209 297 E C -0.088 176.496 176.600 -0.027 0.000 0.986 297 E CA -0.044 56.342 56.400 -0.024 0.000 0.974 297 E CB 1.872 31.561 29.700 -0.017 0.000 1.030 297 E HN -0.150 nan 8.360 nan 0.000 0.490 298 V N 1.843 121.739 119.914 -0.031 0.000 2.760 298 V HA 0.377 4.497 4.120 0.000 0.000 0.309 298 V C -1.725 174.339 176.094 -0.051 0.000 1.077 298 V CA -0.470 61.810 62.300 -0.034 0.000 0.910 298 V CB 1.855 33.665 31.823 -0.022 0.000 1.008 298 V HN 0.253 nan 8.190 nan 0.000 0.424 299 E N 5.093 125.260 120.200 -0.055 0.000 2.430 299 E HA 0.453 4.803 4.350 0.000 0.000 0.279 299 E C -0.962 175.599 176.600 -0.065 0.000 1.003 299 E CA -1.174 55.184 56.400 -0.071 0.000 0.801 299 E CB 1.648 31.309 29.700 -0.066 0.000 1.313 299 E HN 0.722 nan 8.360 nan 0.000 0.459 300 R N 0.018 120.473 120.500 -0.076 0.000 2.585 300 R HA 0.222 4.562 4.340 0.000 0.000 0.275 300 R C 0.765 177.039 176.300 -0.044 0.000 1.018 300 R CA 1.956 58.022 56.100 -0.058 0.000 1.072 300 R CB -0.202 30.060 30.300 -0.063 0.000 0.953 300 R HN 0.914 nan 8.270 nan 0.000 0.419 301 G N 2.253 111.035 108.800 -0.030 0.000 2.313 301 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 301 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 301 G C 0.013 174.892 174.900 -0.035 0.000 1.023 301 G CA 0.006 45.091 45.100 -0.025 0.000 0.626 301 G HN 0.613 nan 8.290 nan 0.000 0.503 302 Q N 0.217 119.991 119.800 -0.044 0.000 2.396 302 Q HA 0.575 4.915 4.340 0.000 0.000 0.221 302 Q C 0.320 176.290 176.000 -0.051 0.000 1.025 302 Q CA 0.153 55.924 55.803 -0.054 0.000 0.946 302 Q CB 2.137 30.845 28.738 -0.050 0.000 1.224 302 Q HN 0.983 nan 8.270 nan 0.000 0.539 303 V N -1.518 118.357 119.914 -0.064 0.000 2.823 303 V HA 0.602 4.722 4.120 0.000 0.000 0.312 303 V C -0.944 175.107 176.094 -0.073 0.000 1.072 303 V CA -1.033 61.219 62.300 -0.080 0.000 0.937 303 V CB 1.461 33.222 31.823 -0.104 0.000 1.013 303 V HN 0.584 nan 8.190 nan 0.000 0.430 304 L N 3.908 125.080 121.223 -0.085 0.000 2.309 304 L HA 0.955 5.296 4.340 0.000 0.000 0.282 304 L C 0.291 177.078 176.870 -0.138 0.000 1.036 304 L CA -0.238 54.599 54.840 -0.004 0.000 0.806 304 L CB 1.476 43.622 42.059 0.144 0.000 1.220 304 L HN 1.117 nan 8.230 nan 0.000 0.429 305 A N 3.030 125.854 122.820 0.007 0.000 2.610 305 A HA 0.410 4.730 4.320 0.000 0.000 0.291 305 A C -1.096 176.592 177.584 0.172 0.000 1.086 305 A CA -0.792 51.232 52.037 -0.022 0.000 0.677 305 A CB 1.544 20.485 19.000 -0.098 0.000 1.278 305 A HN 0.640 nan 8.150 nan 0.000 0.414 306 K N 1.038 121.561 120.400 0.204 0.000 2.484 306 K HA 0.219 4.539 4.320 0.000 0.000 0.280 306 K C -2.355 174.292 176.600 0.078 0.000 1.013 306 K CA -0.962 55.424 56.287 0.164 0.000 1.029 306 K CB 0.077 32.660 32.500 0.138 0.000 0.902 306 K HN 0.290 nan 8.250 nan 0.000 0.481 307 P HA -0.088 nan 4.420 nan 0.000 0.260 307 P C 0.221 177.531 177.300 0.018 0.000 1.172 307 P CA 1.274 64.390 63.100 0.028 0.000 0.760 307 P CB 0.473 32.186 31.700 0.021 0.000 0.773 308 G N 2.765 111.569 108.800 0.005 0.000 2.184 308 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 308 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 308 G C 1.184 176.087 174.900 0.005 0.000 0.975 308 G CA 0.645 45.747 45.100 0.002 0.000 0.642 308 G HN 0.585 nan 8.290 nan 0.000 0.536 309 S N -1.112 114.592 115.700 0.006 0.000 2.446 309 S HA 0.534 5.004 4.470 0.000 0.000 0.225 309 S C 0.859 175.454 174.600 -0.008 0.000 1.016 309 S CA 0.994 59.197 58.200 0.004 0.000 0.943 309 S CB 0.624 63.830 63.200 0.010 0.000 0.786 309 S HN 1.226 nan 8.310 nan 0.000 0.508 310 I N 1.508 122.066 120.570 -0.021 0.000 2.827 310 I HA 0.443 4.613 4.170 0.000 0.000 0.298 310 I C -1.338 174.743 176.117 -0.059 0.000 1.235 310 I CA -0.475 60.805 61.300 -0.033 0.000 1.021 310 I CB 2.227 40.194 38.000 -0.056 0.000 1.259 310 I HN 0.283 nan 8.210 nan 0.000 0.427 311 T N 3.461 117.971 114.554 -0.072 0.000 2.924 311 T HA 0.680 5.030 4.350 0.000 0.000 0.291 311 T C -2.934 171.493 174.700 -0.456 0.000 1.045 311 T CA -2.035 59.939 62.100 -0.211 0.000 1.015 311 T CB 1.810 70.580 68.868 -0.164 0.000 1.103 311 T HN 0.332 nan 8.240 nan 0.000 0.496 312 P HA 0.435 nan 4.420 nan 0.000 0.285 312 P C -1.134 175.682 177.300 -0.807 0.000 1.259 312 P CA -0.254 62.543 63.100 -0.506 0.000 0.794 312 P CB 0.689 32.213 31.700 -0.292 0.000 0.940 313 H N 0.999 119.981 119.070 -0.146 0.000 2.990 313 H HA 0.357 4.913 4.556 0.000 0.000 0.343 313 H C 0.687 175.948 175.328 -0.112 0.000 1.270 313 H CA -0.378 55.602 56.048 -0.114 0.000 1.118 313 H CB 1.997 31.691 29.762 -0.113 0.000 1.861 313 H HN 0.393 nan 8.280 nan 0.000 0.544 314 T N -2.711 111.900 114.554 0.096 0.000 2.980 314 T HA 0.182 4.532 4.350 0.000 0.000 0.252 314 T C 0.506 175.271 174.700 0.109 0.000 0.962 314 T CA -0.136 61.995 62.100 0.052 0.000 0.932 314 T CB 1.111 69.983 68.868 0.007 0.000 1.188 314 T HN 0.286 nan 8.240 nan 0.000 0.500 315 K N 0.968 121.440 120.400 0.120 0.000 2.323 315 K HA 0.617 4.937 4.320 0.000 0.000 0.259 315 K C -1.546 175.151 176.600 0.162 0.000 0.947 315 K CA -1.102 55.223 56.287 0.064 0.000 0.819 315 K CB 1.155 33.654 32.500 -0.001 0.000 1.109 315 K HN 0.360 nan 8.250 nan 0.000 0.429 316 F N -0.275 119.629 119.950 -0.078 0.000 2.741 316 F HA 0.487 5.014 4.527 0.000 0.000 0.313 316 F C -1.187 174.611 175.800 -0.003 0.000 1.153 316 F CA -1.151 56.813 58.000 -0.060 0.000 0.931 316 F CB 1.029 39.983 39.000 -0.078 0.000 1.335 316 F HN 0.368 nan 8.300 nan 0.000 0.460 317 E N 0.777 121.056 120.200 0.131 0.000 2.212 317 E HA 0.814 5.164 4.350 0.000 0.000 0.270 317 E C -1.189 175.545 176.600 0.223 0.000 0.956 317 E CA -1.330 55.105 56.400 0.058 0.000 0.825 317 E CB 2.176 31.910 29.700 0.056 0.000 1.167 317 E HN 0.951 nan 8.360 nan 0.000 0.400 318 A N 1.114 123.999 122.820 0.110 0.000 2.604 318 A HA 0.493 4.814 4.320 0.000 0.000 0.295 318 A C -1.047 176.492 177.584 -0.075 0.000 1.067 318 A CA -0.874 51.276 52.037 0.188 0.000 0.683 318 A CB 1.558 20.915 19.000 0.595 0.000 1.281 318 A HN 0.540 nan 8.150 nan 0.000 0.407 319 S N 0.501 116.175 115.700 -0.042 0.000 2.452 319 S HA 0.672 5.142 4.470 0.000 0.000 0.284 319 S C -0.411 174.076 174.600 -0.187 0.000 1.171 319 S CA -0.519 57.608 58.200 -0.121 0.000 1.064 319 S CB 0.867 64.032 63.200 -0.057 0.000 0.967 319 S HN 1.126 nan 8.310 nan 0.000 0.484 320 V N 3.847 123.594 119.914 -0.278 0.000 2.656 320 V HA 0.418 4.538 4.120 0.000 0.000 0.307 320 V C -1.248 174.770 176.094 -0.127 0.000 1.051 320 V CA -0.927 61.224 62.300 -0.248 0.000 0.893 320 V CB 1.725 33.325 31.823 -0.373 0.000 0.999 320 V HN 0.918 nan 8.190 nan 0.000 0.426 321 Y N 4.312 124.491 120.300 -0.203 0.000 2.335 321 Y HA 0.641 5.192 4.550 0.000 0.000 0.339 321 Y C -0.302 175.486 175.900 -0.187 0.000 0.987 321 Y CA -0.782 57.220 58.100 -0.163 0.000 1.140 321 Y CB 1.578 39.959 38.460 -0.131 0.000 1.173 321 Y HN 0.401 nan 8.280 nan 0.000 0.486 322 V N 8.254 127.677 119.914 -0.819 0.000 2.408 322 V HA 0.111 4.232 4.120 0.000 0.000 0.267 322 V C 0.031 175.584 176.094 -0.903 0.000 1.047 322 V CA -0.680 61.178 62.300 -0.737 0.000 0.937 322 V CB 0.297 31.765 31.823 -0.591 0.000 0.999 322 V HN 0.620 nan 8.190 nan 0.000 0.472 323 L N 5.903 126.824 121.223 -0.504 0.000 2.514 323 L HA 0.121 4.461 4.340 0.000 0.000 0.280 323 L C 0.818 177.595 176.870 -0.154 0.000 1.223 323 L CA 0.811 55.489 54.840 -0.269 0.000 0.864 323 L CB -0.009 42.045 42.059 -0.008 0.000 1.118 323 L HN 0.566 nan 8.230 nan 0.000 0.494 324 K N 2.303 122.675 120.400 -0.046 0.000 2.138 324 K HA 0.064 4.385 4.320 0.000 0.000 0.251 324 K C 0.969 177.593 176.600 0.041 0.000 1.015 324 K CA -0.438 55.854 56.287 0.007 0.000 0.917 324 K CB 0.618 33.154 32.500 0.058 0.000 1.021 324 K HN 0.440 nan 8.250 nan 0.000 0.485 325 K N 1.428 121.862 120.400 0.057 0.000 2.147 325 K HA -0.185 4.135 4.320 0.000 0.000 0.205 325 K C 0.721 177.359 176.600 0.063 0.000 1.049 325 K CA 1.659 57.992 56.287 0.077 0.000 0.936 325 K CB 0.187 32.746 32.500 0.098 0.000 0.722 325 K HN 0.427 nan 8.250 nan 0.000 0.446 326 E N 0.697 120.929 120.200 0.053 0.000 2.516 326 E HA -0.086 4.264 4.350 0.000 0.000 0.199 326 E C 0.241 176.874 176.600 0.055 0.000 1.069 326 E CA 0.734 57.161 56.400 0.045 0.000 0.876 326 E CB 0.303 30.022 29.700 0.032 0.000 0.843 326 E HN 0.410 nan 8.360 nan 0.000 0.530 327 E N -1.008 119.234 120.200 0.071 0.000 2.624 327 E HA 0.247 4.597 4.350 0.000 0.000 0.210 327 E C 0.682 177.335 176.600 0.089 0.000 0.997 327 E CA 0.201 56.653 56.400 0.087 0.000 0.999 327 E CB 0.934 30.700 29.700 0.109 0.000 1.040 327 E HN 0.242 nan 8.360 nan 0.000 0.469 328 G N 0.979 109.828 108.800 0.082 0.000 2.176 328 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 328 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 328 G C 0.647 175.587 174.900 0.067 0.000 0.979 328 G CA -0.183 44.962 45.100 0.077 0.000 0.641 328 G HN 0.492 nan 8.290 nan 0.000 0.530 329 G N -0.604 108.235 108.800 0.066 0.000 2.494 329 G HA2 0.591 4.551 3.960 0.000 0.000 0.270 329 G HA3 0.591 4.551 3.960 0.000 0.000 0.270 329 G C 0.276 175.222 174.900 0.077 0.000 1.423 329 G CA -0.432 44.708 45.100 0.065 0.000 1.055 329 G HN 0.492 nan 8.290 nan 0.000 0.536 330 R N -1.057 119.486 120.500 0.072 0.000 2.596 330 R HA 0.279 4.619 4.340 0.000 0.000 0.267 330 R C 1.234 177.568 176.300 0.056 0.000 1.026 330 R CA -0.659 55.473 56.100 0.053 0.000 1.087 330 R CB 0.929 31.218 30.300 -0.017 0.000 1.132 330 R HN 0.821 nan 8.270 nan 0.000 0.531 331 H N -1.337 117.749 119.070 0.026 0.000 2.563 331 H HA 0.053 4.609 4.556 0.000 0.000 0.264 331 H C 0.032 175.370 175.328 0.017 0.000 0.957 331 H CA 0.115 56.173 56.048 0.017 0.000 1.173 331 H CB 0.157 29.926 29.762 0.012 0.000 1.420 331 H HN 0.446 nan 8.280 nan 0.000 0.551 332 T N -0.890 113.442 114.554 -0.371 0.000 2.928 332 T HA 0.587 4.937 4.350 0.000 0.000 0.284 332 T C 0.853 175.513 174.700 -0.067 0.000 1.008 332 T CA -0.333 61.631 62.100 -0.226 0.000 1.057 332 T CB 2.391 71.079 68.868 -0.299 0.000 1.018 332 T HN 0.340 nan 8.240 nan 0.000 0.493 333 G N 0.368 109.170 108.800 0.003 0.000 2.532 333 G HA2 0.565 4.526 3.960 0.000 0.000 0.291 333 G HA3 0.565 4.526 3.960 0.000 0.000 0.291 333 G C -0.880 174.106 174.900 0.143 0.000 1.349 333 G CA -0.894 44.263 45.100 0.094 0.000 1.038 333 G HN 0.552 nan 8.290 nan 0.000 0.518 334 F N -0.183 119.647 119.950 -0.200 0.000 2.380 334 F HA 0.623 5.150 4.527 0.000 0.000 0.325 334 F C 0.337 175.986 175.800 -0.250 0.000 1.136 334 F CA -0.940 56.804 58.000 -0.428 0.000 1.171 334 F CB 1.123 39.937 39.000 -0.310 0.000 1.230 334 F HN 0.369 nan 8.300 nan 0.000 0.554 335 F N -2.329 117.521 119.950 -0.166 0.000 2.645 335 F HA 0.626 5.153 4.527 0.000 0.000 0.310 335 F C -0.589 175.170 175.800 -0.068 0.000 1.102 335 F CA -1.564 56.371 58.000 -0.108 0.000 0.952 335 F CB 0.478 39.397 39.000 -0.135 0.000 1.326 335 F HN 0.139 nan 8.300 nan 0.000 0.456 336 S N 0.686 116.460 115.700 0.123 0.000 2.533 336 S HA 0.441 4.911 4.470 0.000 0.000 0.282 336 S C 0.964 175.656 174.600 0.153 0.000 1.304 336 S CA 0.650 58.884 58.200 0.056 0.000 1.063 336 S CB 0.484 63.719 63.200 0.059 0.000 0.881 336 S HN 1.757 nan 8.310 nan 0.000 0.493 337 G N 1.640 110.477 108.800 0.061 0.000 2.213 337 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 337 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 337 G C -0.069 174.897 174.900 0.110 0.000 0.992 337 G CA -0.186 44.980 45.100 0.111 0.000 0.632 337 G HN 0.713 nan 8.290 nan 0.000 0.511 338 Y N 2.388 122.505 120.300 -0.305 0.000 2.620 338 Y HA 0.526 5.077 4.550 0.000 0.000 0.330 338 Y C 0.966 176.710 175.900 -0.261 0.000 1.186 338 Y CA -0.360 57.394 58.100 -0.577 0.000 1.467 338 Y CB 0.374 38.038 38.460 -1.327 0.000 1.262 338 Y HN 0.202 nan 8.280 nan 0.000 0.550 339 R N 7.519 127.815 120.500 -0.339 0.000 2.724 339 R HA 0.279 4.620 4.340 0.000 0.000 0.284 339 R C -2.463 173.591 176.300 -0.410 0.000 1.481 339 R CA -1.573 54.365 56.100 -0.270 0.000 1.652 339 R CB 0.464 30.712 30.300 -0.088 0.000 1.175 339 R HN 0.507 nan 8.270 nan 0.000 0.613 340 P HA 0.137 nan 4.420 nan 0.000 0.297 340 P C -0.788 176.373 177.300 -0.231 0.000 1.307 340 P CA -0.546 62.194 63.100 -0.600 0.000 0.773 340 P CB 0.906 32.024 31.700 -0.971 0.000 1.265 341 Q N -0.229 119.473 119.800 -0.164 0.000 2.257 341 Q HA 0.406 4.746 4.340 0.000 0.000 0.255 341 Q C -0.864 175.117 176.000 -0.032 0.000 0.920 341 Q CA -0.162 55.644 55.803 0.005 0.000 0.927 341 Q CB 0.560 29.341 28.738 0.071 0.000 1.229 341 Q HN 0.358 nan 8.270 nan 0.000 0.433 342 F N 2.194 122.170 119.950 0.044 0.000 2.385 342 F HA 0.257 4.784 4.527 0.000 0.000 0.360 342 F C -0.322 175.432 175.800 -0.076 0.000 1.122 342 F CA -0.741 57.284 58.000 0.041 0.000 1.090 342 F CB 0.684 39.681 39.000 -0.006 0.000 1.150 342 F HN 0.348 nan 8.300 nan 0.000 0.472 343 Y N 3.884 124.149 120.300 -0.058 0.000 2.477 343 Y HA 0.381 4.932 4.550 0.000 0.000 0.349 343 Y C -0.708 175.098 175.900 -0.157 0.000 0.977 343 Y CA -0.827 57.248 58.100 -0.042 0.000 1.214 343 Y CB 0.210 38.662 38.460 -0.014 0.000 1.124 343 Y HN 0.341 nan 8.280 nan 0.000 0.521 344 F N 3.467 123.523 119.950 0.176 0.000 2.427 344 F HA 0.514 5.041 4.527 0.000 0.000 0.348 344 F C 0.818 176.663 175.800 0.074 0.000 1.125 344 F CA -1.248 56.824 58.000 0.121 0.000 0.989 344 F CB 1.192 40.202 39.000 0.017 0.000 1.165 344 F HN 0.536 nan 8.300 nan 0.000 0.442 345 R N 0.020 120.666 120.500 0.243 0.000 3.830 345 R HA -0.287 4.053 4.340 0.000 0.000 0.431 345 R C 1.252 177.625 176.300 0.122 0.000 0.243 345 R CA 2.334 58.522 56.100 0.146 0.000 1.371 345 R CB -1.631 28.731 30.300 0.103 0.000 0.946 345 R HN 0.710 nan 8.270 nan 0.000 0.585 346 T N -1.428 113.176 114.554 0.084 0.000 3.235 346 T HA 0.233 4.583 4.350 0.000 0.000 0.251 346 T C 0.436 175.161 174.700 0.041 0.000 1.060 346 T CA 0.678 62.815 62.100 0.062 0.000 0.949 346 T CB 0.468 69.356 68.868 0.035 0.000 1.020 346 T HN 0.454 nan 8.240 nan 0.000 0.564 347 T N 1.569 116.146 114.554 0.038 0.000 2.754 347 T HA 0.493 4.843 4.350 0.000 0.000 0.296 347 T C -2.470 172.137 174.700 -0.156 0.000 1.205 347 T CA -0.743 61.332 62.100 -0.041 0.000 1.009 347 T CB 1.891 70.740 68.868 -0.030 0.000 1.368 347 T HN 0.478 nan 8.240 nan 0.000 0.509 348 D N 0.974 121.201 120.400 -0.289 0.000 2.964 348 D HA 0.553 5.193 4.640 0.000 0.000 0.234 348 D C -1.325 174.858 176.300 -0.195 0.000 1.223 348 D CA -0.457 53.236 54.000 -0.511 0.000 0.889 348 D CB 1.715 41.741 40.800 -1.290 0.000 1.609 348 D HN 0.382 nan 8.370 nan 0.000 0.523 349 V N 1.092 120.991 119.914 -0.026 0.000 2.789 349 V HA 0.358 4.479 4.120 0.000 0.000 0.311 349 V C 0.358 176.532 176.094 0.133 0.000 1.073 349 V CA -0.720 61.606 62.300 0.043 0.000 0.921 349 V CB 2.063 33.926 31.823 0.067 0.000 1.009 349 V HN 0.693 nan 8.190 nan 0.000 0.426 350 T N 3.013 117.614 114.554 0.079 0.000 2.916 350 T HA 0.507 4.857 4.350 0.000 0.000 0.303 350 T C 0.366 175.134 174.700 0.114 0.000 1.025 350 T CA 0.274 62.438 62.100 0.106 0.000 1.142 350 T CB 0.884 69.769 68.868 0.029 0.000 0.947 350 T HN 1.073 nan 8.240 nan 0.000 0.544 351 G N 0.967 109.886 108.800 0.198 0.000 2.638 351 G HA2 0.555 4.515 3.960 0.000 0.000 0.302 351 G HA3 0.555 4.515 3.960 0.000 0.000 0.302 351 G C -1.114 173.799 174.900 0.021 0.000 1.365 351 G CA -0.635 44.431 45.100 -0.058 0.000 0.987 351 G HN 0.675 nan 8.290 nan 0.000 0.495 352 V N 1.888 121.754 119.914 -0.080 0.000 2.406 352 V HA 0.312 4.432 4.120 0.000 0.000 0.272 352 V C 0.431 176.484 176.094 -0.069 0.000 1.043 352 V CA -0.631 61.636 62.300 -0.055 0.000 0.915 352 V CB 1.187 32.981 31.823 -0.049 0.000 0.988 352 V HN 0.525 nan 8.190 nan 0.000 0.466 353 V N 4.674 124.556 119.914 -0.052 0.000 2.649 353 V HA 0.395 4.515 4.120 0.000 0.000 0.292 353 V C -0.001 176.024 176.094 -0.116 0.000 1.055 353 V CA -0.267 61.969 62.300 -0.106 0.000 1.023 353 V CB 1.503 33.194 31.823 -0.221 0.000 0.992 353 V HN 0.937 nan 8.190 nan 0.000 0.480 354 Q N 4.047 123.789 119.800 -0.097 0.000 2.294 354 Q HA 0.522 4.862 4.340 0.000 0.000 0.264 354 Q C -1.329 174.672 176.000 0.001 0.000 0.992 354 Q CA -0.211 55.570 55.803 -0.037 0.000 0.747 354 Q CB 1.429 30.161 28.738 -0.010 0.000 1.262 354 Q HN 0.694 nan 8.270 nan 0.000 0.452 355 L N 4.831 126.049 121.223 -0.008 0.000 2.421 355 L HA 0.613 4.953 4.340 0.000 0.000 0.263 355 L C -1.786 175.127 176.870 0.072 0.000 1.122 355 L CA -2.131 52.741 54.840 0.054 0.000 0.804 355 L CB 0.580 42.658 42.059 0.031 0.000 1.150 355 L HN 0.548 nan 8.230 nan 0.000 0.457 356 P HA 0.091 nan 4.420 nan 0.000 0.269 356 P C -2.485 174.845 177.300 0.050 0.000 1.217 356 P CA -0.780 62.362 63.100 0.069 0.000 0.783 356 P CB -0.223 31.521 31.700 0.074 0.000 0.898 357 P HA 0.042 nan 4.420 nan 0.000 0.265 357 P C 1.024 178.342 177.300 0.031 0.000 1.193 357 P CA 1.427 64.546 63.100 0.031 0.000 0.765 357 P CB 0.047 31.762 31.700 0.025 0.000 0.823 358 G N 1.335 110.152 108.800 0.028 0.000 2.363 358 G HA2 -0.244 3.716 3.960 0.000 0.000 0.238 358 G HA3 -0.244 3.716 3.960 0.000 0.000 0.238 358 G C 0.062 174.980 174.900 0.030 0.000 1.062 358 G CA 0.031 45.146 45.100 0.026 0.000 0.629 358 G HN 0.542 nan 8.290 nan 0.000 0.514 359 V N 2.161 122.098 119.914 0.038 0.000 2.405 359 V HA 0.403 4.523 4.120 0.000 0.000 0.264 359 V C 1.162 177.284 176.094 0.046 0.000 1.048 359 V CA 0.118 62.444 62.300 0.044 0.000 0.966 359 V CB 1.465 33.323 31.823 0.057 0.000 1.015 359 V HN 0.314 nan 8.190 nan 0.000 0.477 360 E N 3.699 123.925 120.200 0.042 0.000 2.276 360 E HA 0.252 4.602 4.350 0.000 0.000 0.193 360 E C 0.197 176.839 176.600 0.070 0.000 0.983 360 E CA 0.789 57.218 56.400 0.048 0.000 0.861 360 E CB 0.502 30.220 29.700 0.029 0.000 0.817 360 E HN 0.647 nan 8.360 nan 0.000 0.485 361 M N -0.270 119.368 119.600 0.062 0.000 2.534 361 M HA 0.277 4.757 4.480 0.000 0.000 0.280 361 M C -1.436 174.900 176.300 0.060 0.000 1.217 361 M CA -0.606 54.740 55.300 0.076 0.000 0.893 361 M CB 3.268 35.909 32.600 0.069 0.000 1.730 361 M HN -0.392 nan 8.290 nan 0.000 0.483 362 V N 3.569 123.522 119.914 0.065 0.000 2.350 362 V HA 0.421 4.541 4.120 0.000 0.000 0.285 362 V C -0.150 175.946 176.094 0.003 0.000 1.014 362 V CA -0.716 61.602 62.300 0.031 0.000 0.831 362 V CB 1.503 33.342 31.823 0.027 0.000 1.000 362 V HN 0.754 nan 8.190 nan 0.000 0.433 363 M N 5.830 125.425 119.600 -0.009 0.000 2.228 363 M HA 0.398 4.878 4.480 0.000 0.000 0.326 363 M C -2.382 173.875 176.300 -0.072 0.000 1.122 363 M CA -2.927 52.362 55.300 -0.018 0.000 1.161 363 M CB -0.069 32.530 32.600 -0.001 0.000 1.437 363 M HN 0.203 nan 8.290 nan 0.000 0.465 364 P HA 0.165 nan 4.420 nan 0.000 0.265 364 P C 0.753 177.978 177.300 -0.124 0.000 1.193 364 P CA 1.058 64.088 63.100 -0.117 0.000 0.765 364 P CB 0.416 32.095 31.700 -0.035 0.000 0.823 365 G N 1.546 110.195 108.800 -0.252 0.000 2.217 365 G HA2 -0.170 3.790 3.960 0.000 0.000 0.246 365 G HA3 -0.170 3.790 3.960 0.000 0.000 0.246 365 G C -0.034 174.873 174.900 0.012 0.000 0.990 365 G CA -0.274 44.784 45.100 -0.069 0.000 0.627 365 G HN 0.510 nan 8.290 nan 0.000 0.522 366 D N 0.656 120.992 120.400 -0.106 0.000 2.277 366 D HA 0.465 5.106 4.640 0.000 0.000 0.250 366 D C -0.188 176.106 176.300 -0.009 0.000 1.032 366 D CA -0.339 53.651 54.000 -0.017 0.000 0.947 366 D CB 0.700 41.484 40.800 -0.028 0.000 1.159 366 D HN 0.167 nan 8.370 nan 0.000 0.460 367 N N 0.506 119.245 118.700 0.065 0.000 2.372 367 N HA 0.425 5.166 4.740 0.000 0.000 0.285 367 N C -0.582 174.937 175.510 0.016 0.000 1.008 367 N CA -0.362 52.728 53.050 0.067 0.000 0.880 367 N CB 2.320 40.860 38.487 0.088 0.000 1.239 367 N HN 0.244 nan 8.380 nan 0.000 0.484 368 V N -0.675 119.230 119.914 -0.014 0.000 3.206 368 V HA 0.671 4.791 4.120 0.000 0.000 0.305 368 V C -0.423 175.629 176.094 -0.071 0.000 1.257 368 V CA -0.656 61.649 62.300 0.008 0.000 1.057 368 V CB 1.953 33.832 31.823 0.094 0.000 1.075 368 V HN 0.439 nan 8.190 nan 0.000 0.443 369 T N 3.324 117.862 114.554 -0.026 0.000 2.786 369 T HA 0.842 5.192 4.350 0.000 0.000 0.283 369 T C -0.843 173.873 174.700 0.027 0.000 0.992 369 T CA -0.049 61.994 62.100 -0.093 0.000 0.954 369 T CB 0.680 69.532 68.868 -0.027 0.000 0.934 369 T HN 0.984 nan 8.240 nan 0.000 0.440 370 F N -0.386 119.602 119.950 0.064 0.000 2.706 370 F HA 0.857 5.384 4.527 0.000 0.000 0.328 370 F C -0.233 175.563 175.800 -0.007 0.000 1.123 370 F CA -1.332 56.693 58.000 0.041 0.000 0.978 370 F CB 0.500 39.540 39.000 0.067 0.000 1.404 370 F HN 0.232 nan 8.300 nan 0.000 0.497 371 T N 1.237 115.975 114.554 0.308 0.000 2.929 371 T HA 0.725 5.075 4.350 0.000 0.000 0.284 371 T C -0.928 173.748 174.700 -0.040 0.000 1.014 371 T CA -0.527 61.596 62.100 0.039 0.000 1.051 371 T CB 1.803 70.664 68.868 -0.011 0.000 1.028 371 T HN 0.568 nan 8.240 nan 0.000 0.485 372 V N 1.826 121.476 119.914 -0.439 0.000 2.841 372 V HA 0.536 4.656 4.120 0.000 0.000 0.310 372 V C -0.593 175.180 176.094 -0.535 0.000 1.090 372 V CA -0.886 61.063 62.300 -0.586 0.000 0.930 372 V CB 2.129 33.293 31.823 -1.098 0.000 1.014 372 V HN 0.937 nan 8.190 nan 0.000 0.425 373 E N 3.565 123.572 120.200 -0.322 0.000 2.279 373 E HA 0.543 4.894 4.350 0.000 0.000 0.252 373 E C -1.276 175.234 176.600 -0.150 0.000 0.894 373 E CA -0.546 55.748 56.400 -0.177 0.000 0.785 373 E CB 1.166 30.803 29.700 -0.106 0.000 1.237 373 E HN 0.636 nan 8.360 nan 0.000 0.418 374 L N 5.222 126.383 121.223 -0.104 0.000 2.452 374 L HA 0.220 4.560 4.340 0.000 0.000 0.267 374 L C 1.694 178.536 176.870 -0.046 0.000 1.188 374 L CA -0.131 54.664 54.840 -0.074 0.000 0.821 374 L CB 0.619 42.658 42.059 -0.033 0.000 1.102 374 L HN 0.730 nan 8.230 nan 0.000 0.470 375 I N -1.936 118.615 120.570 -0.031 0.000 3.428 375 I HA 0.110 4.280 4.170 0.000 0.000 0.286 375 I C 0.282 176.382 176.117 -0.029 0.000 1.287 375 I CA 0.597 61.881 61.300 -0.026 0.000 1.396 375 I CB -0.228 37.761 38.000 -0.019 0.000 1.062 375 I HN 0.494 nan 8.210 nan 0.000 0.471 376 K N 1.239 121.618 120.400 -0.034 0.000 2.502 376 K HA 0.527 4.847 4.320 0.000 0.000 0.257 376 K C -2.799 173.763 176.600 -0.062 0.000 0.938 376 K CA -1.865 54.396 56.287 -0.044 0.000 0.819 376 K CB 2.259 34.734 32.500 -0.042 0.000 1.333 376 K HN -0.240 nan 8.250 nan 0.000 0.434 377 P HA 0.189 nan 4.420 nan 0.000 0.271 377 P C -1.083 176.130 177.300 -0.143 0.000 1.218 377 P CA -0.477 62.558 63.100 -0.108 0.000 0.780 377 P CB 0.731 32.364 31.700 -0.112 0.000 0.901 378 V N 1.213 121.003 119.914 -0.208 0.000 2.888 378 V HA 0.555 4.675 4.120 0.000 0.000 0.309 378 V C -0.243 175.669 176.094 -0.303 0.000 1.114 378 V CA -1.161 60.979 62.300 -0.268 0.000 0.940 378 V CB 2.111 33.690 31.823 -0.407 0.000 1.021 378 V HN 0.616 nan 8.190 nan 0.000 0.426 379 A N 5.463 128.132 122.820 -0.252 0.000 2.476 379 A HA 0.619 4.940 4.320 0.000 0.000 0.275 379 A C -0.486 176.943 177.584 -0.258 0.000 1.133 379 A CA 0.379 52.285 52.037 -0.218 0.000 0.797 379 A CB -0.521 18.386 19.000 -0.155 0.000 1.081 379 A HN 0.706 nan 8.150 nan 0.000 0.510 380 L N 2.399 123.500 121.223 -0.203 0.000 2.323 380 L HA 0.762 5.103 4.340 0.000 0.000 0.265 380 L C 0.092 176.922 176.870 -0.067 0.000 1.012 380 L CA -0.693 54.009 54.840 -0.231 0.000 0.820 380 L CB 2.188 44.022 42.059 -0.375 0.000 1.334 380 L HN 0.931 nan 8.230 nan 0.000 0.427 381 E N -0.052 120.095 120.200 -0.089 0.000 2.390 381 E HA 0.321 4.672 4.350 0.000 0.000 0.280 381 E C -1.548 175.037 176.600 -0.026 0.000 0.992 381 E CA -0.937 55.441 56.400 -0.037 0.000 0.790 381 E CB 1.682 31.372 29.700 -0.017 0.000 1.248 381 E HN 0.468 nan 8.360 nan 0.000 0.447 382 E N 0.019 120.212 120.200 -0.012 0.000 2.413 382 E HA 0.260 4.610 4.350 0.000 0.000 0.263 382 E C 0.733 177.351 176.600 0.031 0.000 1.015 382 E CA 1.480 57.889 56.400 0.014 0.000 0.916 382 E CB 0.539 30.245 29.700 0.010 0.000 0.947 382 E HN 0.862 nan 8.360 nan 0.000 0.440 383 G N 2.779 111.612 108.800 0.054 0.000 2.176 383 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 383 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 383 G C 0.182 175.126 174.900 0.074 0.000 0.979 383 G CA -0.144 44.987 45.100 0.052 0.000 0.641 383 G HN 0.489 nan 8.290 nan 0.000 0.530 384 L N 1.671 122.957 121.223 0.106 0.000 2.410 384 L HA 0.398 4.738 4.340 0.000 0.000 0.273 384 L C 0.942 177.960 176.870 0.247 0.000 1.144 384 L CA -0.479 54.457 54.840 0.159 0.000 0.863 384 L CB 0.276 42.433 42.059 0.163 0.000 1.140 384 L HN 0.223 nan 8.230 nan 0.000 0.463 385 R N 5.128 125.731 120.500 0.172 0.000 2.500 385 R HA 0.553 4.893 4.340 0.000 0.000 0.275 385 R C -1.017 175.382 176.300 0.166 0.000 1.051 385 R CA -0.295 55.858 56.100 0.088 0.000 1.088 385 R CB 1.282 31.578 30.300 -0.006 0.000 1.063 385 R HN 0.523 nan 8.270 nan 0.000 0.511 386 F N -1.495 118.425 119.950 -0.051 0.000 2.668 386 F HA 0.754 5.281 4.527 0.000 0.000 0.309 386 F C -1.458 174.272 175.800 -0.117 0.000 1.117 386 F CA -1.343 56.524 58.000 -0.222 0.000 0.951 386 F CB 1.170 39.720 39.000 -0.749 0.000 1.323 386 F HN 0.536 nan 8.300 nan 0.000 0.451 387 A N 2.147 125.012 122.820 0.075 0.000 2.330 387 A HA 0.899 5.220 4.320 0.000 0.000 0.329 387 A C -1.135 176.517 177.584 0.113 0.000 1.135 387 A CA -0.975 51.062 52.037 0.000 0.000 0.817 387 A CB 1.117 20.067 19.000 -0.082 0.000 1.269 387 A HN 0.779 nan 8.150 nan 0.000 0.469 388 I N 0.884 121.466 120.570 0.020 0.000 2.436 388 I HA 0.491 4.661 4.170 0.000 0.000 0.289 388 I C -0.091 175.995 176.117 -0.052 0.000 1.010 388 I CA -0.311 60.946 61.300 -0.071 0.000 1.098 388 I CB 1.864 39.866 38.000 0.003 0.000 1.266 388 I HN 0.689 nan 8.210 nan 0.000 0.434 389 R N 3.888 124.350 120.500 -0.063 0.000 2.744 389 R HA 0.455 4.795 4.340 0.000 0.000 0.279 389 R C -1.001 175.275 176.300 -0.041 0.000 0.977 389 R CA -0.864 55.207 56.100 -0.048 0.000 0.906 389 R CB 2.799 33.030 30.300 -0.114 0.000 1.197 389 R HN 0.525 nan 8.270 nan 0.000 0.463 390 E N 1.511 121.697 120.200 -0.024 0.000 2.149 390 E HA 0.327 4.678 4.350 0.000 0.000 0.255 390 E C 0.051 176.659 176.600 0.014 0.000 0.888 390 E CA 0.066 56.450 56.400 -0.028 0.000 0.742 390 E CB 0.961 30.670 29.700 0.015 0.000 1.164 390 E HN 0.793 nan 8.360 nan 0.000 0.422 391 G N 3.162 111.979 108.800 0.027 0.000 2.531 391 G HA2 -0.343 3.617 3.960 0.000 0.000 0.274 391 G HA3 -0.343 3.617 3.960 0.000 0.000 0.274 391 G C 0.605 175.533 174.900 0.047 0.000 1.159 391 G CA -0.212 44.913 45.100 0.041 0.000 0.969 391 G HN 0.728 nan 8.290 nan 0.000 0.554 392 G N 0.244 109.065 108.800 0.036 0.000 3.591 392 G HA2 0.502 4.462 3.960 0.000 0.000 0.282 392 G HA3 0.502 4.462 3.960 0.000 0.000 0.282 392 G C 0.442 175.346 174.900 0.007 0.000 1.238 392 G CA 1.003 46.118 45.100 0.025 0.000 0.993 392 G HN 0.805 nan 8.290 nan 0.000 0.542 393 R N -0.000 120.501 120.500 0.003 0.000 2.476 393 R HA 0.446 4.786 4.340 0.000 0.000 0.305 393 R C -0.868 175.425 176.300 -0.012 0.000 0.965 393 R CA -0.404 55.699 56.100 0.005 0.000 0.867 393 R CB 0.945 31.263 30.300 0.030 0.000 1.176 393 R HN -0.043 nan 8.270 nan 0.000 0.447 394 T N 4.552 119.091 114.554 -0.026 0.000 2.752 394 T HA 0.126 4.477 4.350 0.000 0.000 0.295 394 T C 1.063 175.780 174.700 0.029 0.000 0.923 394 T CA -0.233 61.847 62.100 -0.033 0.000 1.112 394 T CB 1.053 69.890 68.868 -0.052 0.000 0.884 394 T HN 0.571 nan 8.240 nan 0.000 0.525 395 V N 0.829 120.787 119.914 0.073 0.000 3.556 395 V HA 0.661 4.781 4.120 0.000 0.000 0.287 395 V C 0.708 176.928 176.094 0.210 0.000 1.422 395 V CA 0.320 62.720 62.300 0.167 0.000 1.038 395 V CB -0.029 31.944 31.823 0.249 0.000 0.850 395 V HN 0.887 nan 8.190 nan 0.000 0.437 396 G N -0.617 108.272 108.800 0.148 0.000 2.673 396 G HA2 0.742 4.702 3.960 0.000 0.000 0.292 396 G HA3 0.742 4.702 3.960 0.000 0.000 0.292 396 G C -1.512 173.389 174.900 0.002 0.000 1.450 396 G CA -0.179 44.960 45.100 0.065 0.000 0.837 396 G HN 0.945 nan 8.290 nan 0.000 0.505 397 A N -0.142 122.650 122.820 -0.047 0.000 2.357 397 A HA 0.941 5.262 4.320 0.000 0.000 0.295 397 A C 0.220 177.623 177.584 -0.302 0.000 1.121 397 A CA 0.109 52.059 52.037 -0.146 0.000 0.742 397 A CB 1.421 20.397 19.000 -0.041 0.000 1.181 397 A HN 1.857 nan 8.150 nan 0.000 0.454 398 G N -0.152 108.200 108.800 -0.746 0.000 2.714 398 G HA2 0.664 4.624 3.960 0.000 0.000 0.292 398 G HA3 0.664 4.624 3.960 0.000 0.000 0.292 398 G C -1.480 172.886 174.900 -0.891 0.000 1.308 398 G CA -0.744 43.812 45.100 -0.907 0.000 0.964 398 G HN 1.078 nan 8.290 nan 0.000 0.484 399 V N 0.084 119.793 119.914 -0.342 0.000 2.623 399 V HA 0.322 4.443 4.120 0.000 0.000 0.304 399 V C -0.011 176.250 176.094 0.278 0.000 1.054 399 V CA -0.745 61.548 62.300 -0.011 0.000 0.882 399 V CB 1.710 33.519 31.823 -0.025 0.000 1.002 399 V HN 0.618 nan 8.190 nan 0.000 0.424 400 V N 4.393 124.552 119.914 0.410 0.000 2.529 400 V HA 0.126 4.246 4.120 0.000 0.000 0.292 400 V C 1.474 177.689 176.094 0.201 0.000 1.028 400 V CA 1.262 63.776 62.300 0.356 0.000 1.074 400 V CB 1.090 32.998 31.823 0.142 0.000 0.958 400 V HN 1.152 nan 8.190 nan 0.000 0.481 401 T N 1.126 115.798 114.554 0.196 0.000 2.971 401 T HA 0.273 4.623 4.350 0.000 0.000 0.252 401 T C 0.346 175.094 174.700 0.081 0.000 1.022 401 T CA -0.148 62.016 62.100 0.106 0.000 0.980 401 T CB 0.320 69.234 68.868 0.078 0.000 1.044 401 T HN 0.519 nan 8.240 nan 0.000 0.501 402 K N 0.610 121.074 120.400 0.107 0.000 2.570 402 K HA 0.480 4.801 4.320 0.000 0.000 0.256 402 K C -1.951 174.687 176.600 0.063 0.000 0.939 402 K CA -0.731 55.591 56.287 0.058 0.000 0.833 402 K CB 1.858 34.384 32.500 0.043 0.000 1.318 402 K HN 0.163 nan 8.250 nan 0.000 0.433 403 I N 6.432 126.984 120.570 -0.031 0.000 2.342 403 I HA 0.135 4.305 4.170 0.000 0.000 0.291 403 I C 0.948 177.000 176.117 -0.110 0.000 1.010 403 I CA -0.410 60.818 61.300 -0.121 0.000 1.308 403 I CB 1.090 38.864 38.000 -0.377 0.000 1.400 403 I HN 0.629 nan 8.210 nan 0.000 0.488 404 L N 5.603 126.792 121.223 -0.057 0.000 2.357 404 L HA 0.233 4.573 4.340 0.000 0.000 0.211 404 L C 0.541 177.387 176.870 -0.041 0.000 1.075 404 L CA 0.451 55.268 54.840 -0.037 0.000 0.830 404 L CB 0.020 42.074 42.059 -0.009 0.000 0.996 404 L HN 0.728 nan 8.230 nan 0.000 0.467 405 E N 0.000 120.180 120.200 -0.033 0.000 2.725 405 E HA 0.000 4.350 4.350 0.000 0.000 0.291 405 E CA 0.000 56.432 56.400 0.053 0.000 0.976 405 E CB 0.000 29.724 29.700 0.041 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440