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 2v09_1_A DATA FIRST_RESID 6 DATA SEQUENCE DIPQPIRGDK GATVKIPRNI ERDRQNPDML VPPETDHGTV SNMKFSFSDT DATA SEQUENCE HNRLEKGGYA REVTVRELPI SENLASVNMR LKPGAIRELH WHKEAEWAYM DATA SEQUENCE IYGSARVTIV DEKGRSFIDD VGEGDLWYFP SGLPHSIQAL EEGAEFLLVF DATA SEQUENCE DDGSFDSSNT FQLTDWLAHT PKEVIAANFG VTKEEISNLP GKEKYIFENQ DATA SEQUENCE LPGSLKDDIV EGPNGEVPYP FTYRLLEQEP IESEGGKVYI ADSTNFKVSK DATA SEQUENCE TIASALVTVE PGAMRELHWH PNTHEWQYYI SGKARMTVFA SDGHARTFNY DATA SEQUENCE QAGDVGYVPF AMGHYVENIG DEPLVFLEIF KDDHYADVSL NQWLAMLPET DATA SEQUENCE FVQAHLDLGK DFTDVLSKEK HPVVKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.295 176.300 -0.009 0.000 2.045 6 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 6 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 7 I N 2.820 123.384 120.570 -0.010 0.000 2.428 7 I HA 0.251 4.422 4.170 0.001 0.000 0.279 7 I C -1.948 174.161 176.117 -0.014 0.000 1.040 7 I CA -1.443 59.850 61.300 -0.012 0.000 1.171 7 I CB 1.539 39.533 38.000 -0.011 0.000 1.312 7 I HN 0.037 nan 8.210 nan 0.000 0.470 8 P HA 0.143 nan 4.420 nan 0.000 0.269 8 P C -1.019 176.270 177.300 -0.019 0.000 1.215 8 P CA -0.226 62.863 63.100 -0.018 0.000 0.780 8 P CB 0.954 32.641 31.700 -0.022 0.000 0.898 9 Q N 1.554 121.342 119.800 -0.019 0.000 2.397 9 Q HA 0.340 4.681 4.340 0.001 0.000 0.275 9 Q C -2.389 173.598 176.000 -0.022 0.000 1.090 9 Q CA -2.030 53.761 55.803 -0.020 0.000 0.809 9 Q CB 2.181 30.909 28.738 -0.016 0.000 1.362 9 Q HN 0.348 nan 8.270 nan 0.000 0.431 10 P HA 0.270 nan 4.420 nan 0.000 0.230 10 P C -0.580 176.706 177.300 -0.023 0.000 1.791 10 P CA 0.302 63.385 63.100 -0.027 0.000 1.020 10 P CB -0.274 31.408 31.700 -0.030 0.000 1.977 11 I N 1.428 121.986 120.570 -0.020 0.000 2.498 11 I HA 0.442 4.612 4.170 0.001 0.000 0.290 11 I C 0.382 176.489 176.117 -0.016 0.000 1.032 11 I CA -0.796 60.494 61.300 -0.017 0.000 1.073 11 I CB 3.041 41.032 38.000 -0.014 0.000 1.251 11 I HN -0.032 nan 8.210 nan 0.000 0.426 12 R N 4.848 125.339 120.500 -0.015 0.000 2.521 12 R HA 0.542 4.882 4.340 0.001 0.000 0.295 12 R C 0.358 176.652 176.300 -0.011 0.000 1.183 12 R CA 0.299 56.391 56.100 -0.013 0.000 0.957 12 R CB 1.126 31.417 30.300 -0.014 0.000 1.171 12 R HN 0.926 nan 8.270 nan 0.000 0.494 13 G N 3.892 112.686 108.800 -0.010 0.000 2.596 13 G HA2 -0.441 3.520 3.960 0.001 0.000 0.304 13 G HA3 -0.441 3.520 3.960 0.001 0.000 0.304 13 G C 0.231 175.125 174.900 -0.009 0.000 1.189 13 G CA 0.695 45.789 45.100 -0.009 0.000 0.986 13 G HN 0.771 nan 8.290 nan 0.000 0.548 14 D N 1.391 121.785 120.400 -0.009 0.000 2.328 14 D HA 0.233 4.873 4.640 0.001 0.000 0.221 14 D C 0.834 177.128 176.300 -0.009 0.000 1.072 14 D CA 0.612 54.606 54.000 -0.009 0.000 0.850 14 D CB 0.087 40.882 40.800 -0.008 0.000 0.922 14 D HN 0.635 nan 8.370 nan 0.000 0.516 15 K N 0.145 120.539 120.400 -0.010 0.000 2.118 15 K HA 0.570 4.890 4.320 0.001 0.000 0.254 15 K C 0.679 177.271 176.600 -0.013 0.000 0.961 15 K CA -0.353 55.927 56.287 -0.011 0.000 0.876 15 K CB 1.805 34.299 32.500 -0.011 0.000 1.077 15 K HN 0.143 nan 8.250 nan 0.000 0.440 16 G N 0.282 109.073 108.800 -0.015 0.000 2.693 16 G HA2 0.112 4.072 3.960 0.001 0.000 0.226 16 G HA3 0.112 4.072 3.960 0.001 0.000 0.226 16 G C -1.063 173.828 174.900 -0.015 0.000 1.354 16 G CA -0.476 44.614 45.100 -0.017 0.000 0.873 16 G HN 0.961 nan 8.290 nan 0.000 0.562 17 A N -2.040 120.770 122.820 -0.016 0.000 2.566 17 A HA 0.992 5.313 4.320 0.001 0.000 0.290 17 A C 0.214 177.789 177.584 -0.015 0.000 1.071 17 A CA 0.864 52.892 52.037 -0.014 0.000 0.658 17 A CB 0.428 19.420 19.000 -0.013 0.000 1.285 17 A HN 2.658 nan 8.150 nan 0.000 0.427 18 T N -0.643 113.903 114.554 -0.014 0.000 2.898 18 T HA 0.491 4.841 4.350 0.001 0.000 0.301 18 T C 0.232 174.923 174.700 -0.015 0.000 1.049 18 T CA -0.287 61.804 62.100 -0.014 0.000 1.095 18 T CB 0.492 69.353 68.868 -0.012 0.000 0.976 18 T HN 1.173 nan 8.240 nan 0.000 0.539 19 V N 4.006 123.911 119.914 -0.016 0.000 2.508 19 V HA 0.203 4.323 4.120 0.001 0.000 0.281 19 V C 1.233 177.318 176.094 -0.014 0.000 1.041 19 V CA -0.349 61.942 62.300 -0.016 0.000 1.016 19 V CB 0.782 32.594 31.823 -0.018 0.000 0.984 19 V HN 0.890 nan 8.190 nan 0.000 0.478 20 K N 3.952 124.344 120.400 -0.013 0.000 2.354 20 K HA 0.324 4.644 4.320 0.001 0.000 0.194 20 K C 0.386 176.979 176.600 -0.011 0.000 1.038 20 K CA 0.281 56.561 56.287 -0.011 0.000 1.052 20 K CB 0.557 33.051 32.500 -0.010 0.000 0.861 20 K HN 0.806 nan 8.250 nan 0.000 0.535 21 I N -0.566 119.997 120.570 -0.012 0.000 2.924 21 I HA 0.452 4.623 4.170 0.001 0.000 0.316 21 I C -2.434 173.676 176.117 -0.012 0.000 1.014 21 I CA -2.676 58.618 61.300 -0.011 0.000 1.106 21 I CB 0.518 38.511 38.000 -0.012 0.000 1.311 21 I HN -0.276 nan 8.210 nan 0.000 0.502 22 P HA 0.222 nan 4.420 nan 0.000 0.266 22 P C -1.226 176.065 177.300 -0.014 0.000 1.195 22 P CA -0.101 62.992 63.100 -0.011 0.000 0.768 22 P CB 0.419 32.113 31.700 -0.010 0.000 0.838 23 R N 0.828 121.319 120.500 -0.015 0.000 2.795 23 R HA 0.512 4.853 4.340 0.001 0.000 0.268 23 R C -1.077 175.211 176.300 -0.020 0.000 1.041 23 R CA -0.988 55.101 56.100 -0.018 0.000 0.927 23 R CB 0.826 31.114 30.300 -0.020 0.000 1.235 23 R HN 0.117 nan 8.270 nan 0.000 0.463 24 N N 1.271 119.956 118.700 -0.024 0.000 2.817 24 N HA 0.129 4.870 4.740 0.001 0.000 0.234 24 N C 0.094 175.587 175.510 -0.029 0.000 1.066 24 N CA -0.331 52.703 53.050 -0.027 0.000 0.926 24 N CB 0.926 39.394 38.487 -0.032 0.000 1.176 24 N HN 0.699 nan 8.380 nan 0.000 0.506 25 I N 2.768 123.324 120.570 -0.024 0.000 2.394 25 I HA -0.132 4.039 4.170 0.001 0.000 0.251 25 I C 1.473 177.574 176.117 -0.026 0.000 1.136 25 I CA 1.426 62.712 61.300 -0.024 0.000 1.425 25 I CB 0.268 38.256 38.000 -0.019 0.000 1.079 25 I HN 0.392 nan 8.210 nan 0.000 0.425 26 E N 0.233 120.418 120.200 -0.026 0.000 2.077 26 E HA -0.183 4.167 4.350 0.001 0.000 0.193 26 E C 2.347 178.925 176.600 -0.037 0.000 0.989 26 E CA 1.266 57.649 56.400 -0.028 0.000 0.800 26 E CB -0.265 29.421 29.700 -0.024 0.000 0.746 26 E HN 0.399 nan 8.360 nan 0.000 0.452 27 R N 0.571 121.045 120.500 -0.043 0.000 2.075 27 R HA -0.116 4.224 4.340 0.001 0.000 0.232 27 R C 1.666 177.931 176.300 -0.058 0.000 1.126 27 R CA 1.406 57.472 56.100 -0.057 0.000 0.963 27 R CB -0.227 30.035 30.300 -0.063 0.000 0.858 27 R HN 0.201 nan 8.270 nan 0.000 0.435 28 D N 0.331 120.701 120.400 -0.049 0.000 2.123 28 D HA -0.163 4.477 4.640 0.001 0.000 0.196 28 D C 1.905 178.177 176.300 -0.046 0.000 0.992 28 D CA 1.240 55.211 54.000 -0.048 0.000 0.833 28 D CB -0.160 40.616 40.800 -0.039 0.000 0.954 28 D HN 0.190 nan 8.370 nan 0.000 0.455 29 R N 0.259 120.735 120.500 -0.039 0.000 2.120 29 R HA -0.059 4.281 4.340 0.001 0.000 0.234 29 R C 2.276 178.552 176.300 -0.041 0.000 1.123 29 R CA 0.851 56.931 56.100 -0.034 0.000 0.975 29 R CB -0.094 30.191 30.300 -0.026 0.000 0.866 29 R HN 0.373 nan 8.270 nan 0.000 0.446 30 Q N -0.100 119.669 119.800 -0.052 0.000 2.311 30 Q HA -0.004 4.336 4.340 0.001 0.000 0.203 30 Q C 0.108 176.057 176.000 -0.086 0.000 0.954 30 Q CA 0.616 56.381 55.803 -0.064 0.000 0.885 30 Q CB 0.300 28.995 28.738 -0.071 0.000 0.963 30 Q HN 0.238 nan 8.270 nan 0.000 0.471 31 N N 0.659 119.307 118.700 -0.086 0.000 2.806 31 N HA 0.113 4.853 4.740 0.001 0.000 0.315 31 N C -2.083 173.376 175.510 -0.086 0.000 1.738 31 N CA -1.156 51.831 53.050 -0.105 0.000 0.993 31 N CB 0.872 39.291 38.487 -0.113 0.000 1.324 31 N HN 0.141 nan 8.380 nan 0.000 0.493 32 P HA -0.082 nan 4.420 nan 0.000 0.218 32 P C 0.313 177.581 177.300 -0.054 0.000 1.149 32 P CA 1.177 64.247 63.100 -0.050 0.000 0.817 32 P CB 0.529 32.209 31.700 -0.033 0.000 0.785 33 D N -1.201 119.160 120.400 -0.065 0.000 2.349 33 D HA 0.106 4.746 4.640 0.001 0.000 0.224 33 D C 1.773 178.003 176.300 -0.116 0.000 1.029 33 D CA 0.644 54.602 54.000 -0.069 0.000 0.879 33 D CB 0.165 40.937 40.800 -0.047 0.000 0.906 33 D HN 0.316 nan 8.370 nan 0.000 0.528 34 M N -0.469 119.053 119.600 -0.129 0.000 2.718 34 M HA 0.035 4.515 4.480 0.001 0.000 0.259 34 M C 1.947 178.182 176.300 -0.108 0.000 1.240 34 M CA 0.161 55.370 55.300 -0.152 0.000 1.210 34 M CB 0.169 32.670 32.600 -0.164 0.000 1.281 34 M HN -0.079 nan 8.290 nan 0.000 0.515 35 L N 0.698 121.870 121.223 -0.084 0.000 2.046 35 L HA 0.003 4.344 4.340 0.001 0.000 0.208 35 L C 0.577 177.414 176.870 -0.056 0.000 1.077 35 L CA 1.345 56.147 54.840 -0.064 0.000 0.747 35 L CB 0.221 42.248 42.059 -0.053 0.000 0.896 35 L HN 0.036 nan 8.230 nan 0.000 0.432 36 V N 0.984 120.866 119.914 -0.054 0.000 2.315 36 V HA 0.358 4.479 4.120 0.001 0.000 0.265 36 V C -2.276 173.791 176.094 -0.046 0.000 1.019 36 V CA -1.431 60.843 62.300 -0.043 0.000 0.824 36 V CB 0.488 32.293 31.823 -0.031 0.000 1.072 36 V HN 0.117 nan 8.190 nan 0.000 0.448 37 P HA 0.305 nan 4.420 nan 0.000 0.273 37 P C -2.610 174.673 177.300 -0.028 0.000 1.250 37 P CA -1.372 61.693 63.100 -0.059 0.000 0.793 37 P CB -0.062 31.589 31.700 -0.082 0.000 1.011 38 P HA -0.009 nan 4.420 nan 0.000 0.269 38 P C 0.834 178.138 177.300 0.007 0.000 1.209 38 P CA 0.081 63.186 63.100 0.009 0.000 0.776 38 P CB 0.216 31.938 31.700 0.037 0.000 0.876 39 E N 0.493 120.697 120.200 0.006 0.000 2.265 39 E HA -0.174 4.176 4.350 0.001 0.000 0.196 39 E C 0.785 177.397 176.600 0.019 0.000 0.996 39 E CA 1.537 57.941 56.400 0.007 0.000 0.832 39 E CB -0.872 28.828 29.700 0.000 0.000 0.756 39 E HN 0.479 nan 8.360 nan 0.000 0.491 40 T N -1.437 113.133 114.554 0.026 0.000 3.085 40 T HA -0.027 4.323 4.350 0.001 0.000 0.263 40 T C 0.283 175.029 174.700 0.077 0.000 1.127 40 T CA 0.153 62.278 62.100 0.041 0.000 1.103 40 T CB -0.194 68.695 68.868 0.034 0.000 0.921 40 T HN -0.044 nan 8.240 nan 0.000 0.510 41 D N 2.065 122.504 120.400 0.064 0.000 2.424 41 D HA 0.270 4.910 4.640 0.001 0.000 0.244 41 D C -0.150 176.208 176.300 0.097 0.000 1.134 41 D CA 0.439 54.479 54.000 0.066 0.000 0.881 41 D CB 0.313 41.111 40.800 -0.004 0.000 1.191 41 D HN 0.414 nan 8.370 nan 0.000 0.445 42 H N 0.428 119.484 119.070 -0.023 0.000 3.046 42 H HA 0.487 5.043 4.556 0.001 0.000 0.363 42 H C 0.117 175.352 175.328 -0.156 0.000 1.203 42 H CA 0.061 56.061 56.048 -0.081 0.000 1.169 42 H CB 1.619 31.332 29.762 -0.083 0.000 1.851 42 H HN 0.625 nan 8.280 nan 0.000 0.546 43 G N 1.589 109.821 108.800 -0.947 0.000 2.756 43 G HA2 -0.187 3.773 3.960 0.001 0.000 0.678 43 G HA3 -0.187 3.773 3.960 0.001 0.000 0.678 43 G C -0.921 173.837 174.900 -0.237 0.000 1.349 43 G CA -0.249 44.389 45.100 -0.770 0.000 0.847 43 G HN 0.660 nan 8.290 nan 0.000 0.548 44 T N 0.457 115.002 114.554 -0.015 0.000 2.771 44 T HA 0.569 4.919 4.350 0.001 0.000 0.291 44 T C 0.263 175.063 174.700 0.168 0.000 0.954 44 T CA -0.120 62.021 62.100 0.069 0.000 1.045 44 T CB 1.444 70.352 68.868 0.066 0.000 0.917 44 T HN 1.066 nan 8.240 nan 0.000 0.484 45 V N 2.846 122.834 119.914 0.123 0.000 2.656 45 V HA 0.395 4.516 4.120 0.001 0.000 0.307 45 V C 0.352 176.542 176.094 0.160 0.000 1.051 45 V CA -1.029 61.365 62.300 0.157 0.000 0.893 45 V CB 2.279 34.228 31.823 0.209 0.000 0.999 45 V HN 0.933 nan 8.190 nan 0.000 0.426 46 S N 2.543 118.318 115.700 0.125 0.000 2.576 46 S HA 0.070 4.540 4.470 0.001 0.000 0.272 46 S C 0.322 175.009 174.600 0.144 0.000 1.352 46 S CA -0.064 58.193 58.200 0.094 0.000 1.021 46 S CB 0.088 63.306 63.200 0.030 0.000 0.887 46 S HN 0.857 nan 8.310 nan 0.000 0.542 47 N N 1.161 119.922 118.700 0.101 0.000 2.454 47 N HA 0.012 4.752 4.740 0.001 0.000 0.260 47 N C 0.069 175.491 175.510 -0.147 0.000 1.218 47 N CA 0.470 53.571 53.050 0.085 0.000 0.904 47 N CB 0.190 38.728 38.487 0.085 0.000 1.065 47 N HN 0.367 nan 8.380 nan 0.000 0.462 48 M N 2.114 121.384 119.600 -0.551 0.000 2.596 48 M HA 0.189 4.669 4.480 0.001 0.000 0.364 48 M C -0.323 175.740 176.300 -0.395 0.000 1.158 48 M CA 0.052 54.987 55.300 -0.608 0.000 0.940 48 M CB -0.946 31.057 32.600 -0.996 0.000 1.388 48 M HN 0.546 nan 8.290 nan 0.000 0.522 49 K N 0.456 120.735 120.400 -0.203 0.000 2.535 49 K HA 0.574 4.894 4.320 0.001 0.000 0.251 49 K C -2.243 174.410 176.600 0.089 0.000 0.942 49 K CA -0.326 55.952 56.287 -0.015 0.000 0.798 49 K CB 2.597 34.982 32.500 -0.192 0.000 1.267 49 K HN -0.013 nan 8.250 nan 0.000 0.434 50 F N 1.563 121.484 119.950 -0.048 0.000 2.615 50 F HA 0.305 4.835 4.527 0.004 0.000 0.312 50 F C -1.035 174.738 175.800 -0.045 0.000 1.119 50 F CA -0.391 57.572 58.000 -0.063 0.000 0.979 50 F CB 2.334 41.279 39.000 -0.093 0.000 1.266 50 F HN 0.448 nan 8.300 nan 0.000 0.444 51 S N 4.156 119.661 115.700 -0.325 0.000 2.508 51 S HA 0.344 4.814 4.470 0.001 0.000 0.284 51 S C 0.905 175.563 174.600 0.097 0.000 1.192 51 S CA -0.371 57.792 58.200 -0.062 0.000 1.070 51 S CB 0.479 63.606 63.200 -0.122 0.000 1.004 51 S HN 0.565 nan 8.310 nan 0.000 0.493 52 F N 3.014 123.113 119.950 0.248 0.000 2.202 52 F HA -0.081 4.447 4.527 0.002 0.000 0.301 52 F C 2.714 178.607 175.800 0.155 0.000 1.082 52 F CA 1.319 59.470 58.000 0.253 0.000 1.313 52 F CB -0.385 38.773 39.000 0.262 0.000 1.024 52 F HN 0.537 nan 8.300 nan 0.000 0.495 53 S N -0.997 114.858 115.700 0.258 0.000 2.469 53 S HA -0.143 4.327 4.470 0.001 0.000 0.238 53 S C 1.060 175.704 174.600 0.072 0.000 0.998 53 S CA 0.984 59.260 58.200 0.126 0.000 0.957 53 S CB -0.271 62.970 63.200 0.068 0.000 0.764 53 S HN 0.315 nan 8.310 nan 0.000 0.514 54 D N 1.905 122.333 120.400 0.045 0.000 2.395 54 D HA 0.098 4.738 4.640 0.001 0.000 0.226 54 D C 0.501 176.929 176.300 0.214 0.000 1.146 54 D CA 0.205 54.220 54.000 0.024 0.000 0.830 54 D CB 0.295 40.942 40.800 -0.254 0.000 0.958 54 D HN 0.453 nan 8.370 nan 0.000 0.501 55 T N -2.694 112.007 114.554 0.245 0.000 2.908 55 T HA 0.285 4.636 4.350 0.001 0.000 0.290 55 T C -0.167 174.664 174.700 0.218 0.000 1.034 55 T CA -0.884 61.383 62.100 0.277 0.000 1.010 55 T CB 2.200 71.265 68.868 0.328 0.000 1.068 55 T HN 0.044 nan 8.240 nan 0.000 0.481 56 H N 2.214 121.352 119.070 0.113 0.000 2.964 56 H HA 0.284 4.841 4.556 0.001 0.000 0.328 56 H C -0.035 175.343 175.328 0.085 0.000 1.030 56 H CA 0.242 56.335 56.048 0.074 0.000 1.445 56 H CB 0.336 30.130 29.762 0.053 0.000 1.449 56 H HN 0.548 nan 8.280 nan 0.000 0.581 57 N N 4.154 122.629 118.700 -0.375 0.000 2.426 57 N HA 0.105 4.846 4.740 0.001 0.000 0.257 57 N C -0.893 174.377 175.510 -0.399 0.000 1.002 57 N CA -0.514 52.372 53.050 -0.273 0.000 0.942 57 N CB 0.524 38.848 38.487 -0.271 0.000 1.112 57 N HN 0.659 nan 8.380 nan 0.000 0.499 58 R N 4.773 125.213 120.500 -0.099 0.000 2.242 58 R HA 0.241 4.581 4.340 0.001 0.000 0.334 58 R C -0.555 175.802 176.300 0.095 0.000 1.071 58 R CA -0.265 55.848 56.100 0.023 0.000 0.922 58 R CB 0.118 30.494 30.300 0.125 0.000 1.023 58 R HN 0.498 nan 8.270 nan 0.000 0.458 59 L N 4.405 125.662 121.223 0.057 0.000 2.289 59 L HA 0.445 4.786 4.340 0.001 0.000 0.285 59 L C 0.136 177.080 176.870 0.125 0.000 1.049 59 L CA -0.611 54.296 54.840 0.111 0.000 0.804 59 L CB 1.443 43.535 42.059 0.055 0.000 1.195 59 L HN 0.569 nan 8.230 nan 0.000 0.428 60 E N 1.980 122.276 120.200 0.161 0.000 2.410 60 E HA 0.354 4.705 4.350 0.001 0.000 0.269 60 E C -1.062 175.622 176.600 0.139 0.000 0.937 60 E CA -1.005 55.492 56.400 0.161 0.000 0.793 60 E CB 2.035 31.874 29.700 0.231 0.000 1.314 60 E HN 0.338 nan 8.360 nan 0.000 0.447 61 K N 0.464 120.946 120.400 0.136 0.000 2.294 61 K HA 0.338 4.659 4.320 0.001 0.000 0.288 61 K C 0.640 177.315 176.600 0.124 0.000 1.072 61 K CA 0.663 57.022 56.287 0.120 0.000 0.960 61 K CB -0.007 32.564 32.500 0.119 0.000 1.043 61 K HN 0.802 nan 8.250 nan 0.000 0.455 62 G N 1.475 110.331 108.800 0.093 0.000 2.229 62 G HA2 -0.075 3.886 3.960 0.001 0.000 0.189 62 G HA3 -0.075 3.886 3.960 0.001 0.000 0.189 62 G C 0.326 175.250 174.900 0.039 0.000 1.000 62 G CA -0.468 44.667 45.100 0.060 0.000 0.663 62 G HN 1.027 nan 8.290 nan 0.000 0.493 63 G N -1.007 107.831 108.800 0.063 0.000 2.398 63 G HA2 0.700 4.660 3.960 0.001 0.000 0.251 63 G HA3 0.700 4.660 3.960 0.001 0.000 0.251 63 G C -0.976 173.993 174.900 0.116 0.000 1.277 63 G CA 0.342 45.444 45.100 0.004 0.000 0.927 63 G HN 1.839 nan 8.290 nan 0.000 0.477 64 Y N -2.304 118.023 120.300 0.046 0.000 2.670 64 Y HA 0.915 5.465 4.550 -0.000 0.000 0.334 64 Y C -0.441 175.491 175.900 0.052 0.000 1.185 64 Y CA -1.390 56.741 58.100 0.051 0.000 1.053 64 Y CB 1.255 39.722 38.460 0.011 0.000 1.298 64 Y HN 1.936 nan 8.280 nan 0.000 0.459 65 A N 2.054 125.107 122.820 0.388 0.000 2.517 65 A HA 0.861 5.181 4.320 0.001 0.000 0.297 65 A C -1.415 176.348 177.584 0.299 0.000 1.050 65 A CA -1.072 51.148 52.037 0.306 0.000 0.694 65 A CB 1.603 20.796 19.000 0.320 0.000 1.277 65 A HN 1.026 nan 8.150 nan 0.000 0.400 66 R N 1.351 122.028 120.500 0.295 0.000 2.771 66 R HA 0.789 5.129 4.340 0.001 0.000 0.274 66 R C -1.056 175.542 176.300 0.496 0.000 0.987 66 R CA -0.780 55.526 56.100 0.344 0.000 0.908 66 R CB 1.924 32.422 30.300 0.331 0.000 1.213 66 R HN 0.808 nan 8.270 nan 0.000 0.468 67 E N 0.927 121.415 120.200 0.479 0.000 2.317 67 E HA 0.500 4.851 4.350 0.001 0.000 0.270 67 E C -1.329 175.414 176.600 0.238 0.000 0.885 67 E CA -1.192 55.485 56.400 0.460 0.000 0.760 67 E CB 2.574 32.486 29.700 0.354 0.000 1.227 67 E HN 0.255 nan 8.360 nan 0.000 0.434 68 V N 2.357 122.338 119.914 0.111 0.000 2.376 68 V HA 0.449 4.570 4.120 0.001 0.000 0.287 68 V C 0.048 176.160 176.094 0.031 0.000 1.015 68 V CA -0.117 62.121 62.300 -0.104 0.000 0.834 68 V CB 1.053 32.675 31.823 -0.334 0.000 1.001 68 V HN 0.952 nan 8.190 nan 0.000 0.428 69 T N 1.158 115.686 114.554 -0.044 0.000 2.773 69 T HA 0.397 4.747 4.350 0.001 0.000 0.278 69 T C 0.924 175.565 174.700 -0.099 0.000 1.011 69 T CA -0.113 61.984 62.100 -0.005 0.000 1.014 69 T CB 1.714 70.603 68.868 0.035 0.000 1.293 69 T HN 0.110 nan 8.240 nan 0.000 0.554 70 V N 0.905 120.773 119.914 -0.077 0.000 2.720 70 V HA -0.054 4.067 4.120 0.001 0.000 0.256 70 V C 2.575 178.587 176.094 -0.138 0.000 1.082 70 V CA 1.688 63.919 62.300 -0.116 0.000 1.101 70 V CB -0.954 30.817 31.823 -0.086 0.000 0.693 70 V HN 0.795 nan 8.190 nan 0.000 0.479 71 R N -0.604 119.817 120.500 -0.132 0.000 2.235 71 R HA -0.058 4.282 4.340 0.001 0.000 0.213 71 R C 1.868 178.041 176.300 -0.213 0.000 1.059 71 R CA 1.171 57.187 56.100 -0.139 0.000 0.997 71 R CB 0.048 30.283 30.300 -0.109 0.000 0.884 71 R HN 0.495 nan 8.270 nan 0.000 0.462 72 E N -0.319 119.674 120.200 -0.346 0.000 2.256 72 E HA 0.086 4.436 4.350 0.001 0.000 0.198 72 E C -0.369 175.836 176.600 -0.659 0.000 0.908 72 E CA 0.375 56.350 56.400 -0.708 0.000 0.915 72 E CB 0.510 29.517 29.700 -1.155 0.000 0.890 72 E HN -0.068 nan 8.360 nan 0.000 0.484 73 L N 2.189 123.159 121.223 -0.423 0.000 2.470 73 L HA 0.366 4.706 4.340 0.001 0.000 0.253 73 L C -2.357 174.377 176.870 -0.225 0.000 1.163 73 L CA -1.766 52.918 54.840 -0.260 0.000 0.932 73 L CB 1.463 43.397 42.059 -0.209 0.000 1.213 73 L HN -0.121 nan 8.230 nan 0.000 0.485 74 P HA -0.102 nan 4.420 nan 0.000 0.223 74 P C 1.635 178.809 177.300 -0.211 0.000 1.151 74 P CA 0.593 63.593 63.100 -0.166 0.000 0.787 74 P CB 0.480 32.112 31.700 -0.113 0.000 0.788 75 I N 0.210 120.622 120.570 -0.263 0.000 2.423 75 I HA -0.122 4.049 4.170 0.001 0.000 0.254 75 I C 1.059 176.760 176.117 -0.693 0.000 1.151 75 I CA 1.207 62.285 61.300 -0.370 0.000 1.421 75 I CB -0.650 37.162 38.000 -0.314 0.000 1.079 75 I HN -0.168 nan 8.210 nan 0.000 0.431 76 S N 0.616 115.875 115.700 -0.736 0.000 3.363 76 S HA 0.171 4.641 4.470 0.001 0.000 0.267 76 S C 1.076 175.509 174.600 -0.278 0.000 1.288 76 S CA -0.420 57.324 58.200 -0.759 0.000 0.948 76 S CB -0.416 62.509 63.200 -0.459 0.000 1.397 76 S HN 0.392 nan 8.310 nan 0.000 0.493 77 E N 2.002 122.067 120.200 -0.225 0.000 2.299 77 E HA -0.053 4.298 4.350 0.001 0.000 0.193 77 E C 1.413 177.993 176.600 -0.033 0.000 0.998 77 E CA 0.375 56.712 56.400 -0.106 0.000 0.851 77 E CB 0.124 29.770 29.700 -0.091 0.000 0.795 77 E HN 0.772 nan 8.360 nan 0.000 0.492 78 N N 0.256 118.956 118.700 -0.002 0.000 2.322 78 N HA 0.026 4.766 4.740 0.001 0.000 0.181 78 N C 0.220 175.747 175.510 0.027 0.000 1.088 78 N CA 0.192 53.271 53.050 0.047 0.000 0.885 78 N CB 0.573 39.123 38.487 0.106 0.000 1.013 78 N HN 0.018 nan 8.380 nan 0.000 0.472 79 L N 0.285 121.510 121.223 0.002 0.000 2.431 79 L HA 0.805 5.145 4.340 0.001 0.000 0.266 79 L C -0.922 175.854 176.870 -0.156 0.000 0.978 79 L CA -0.949 53.802 54.840 -0.148 0.000 0.822 79 L CB 2.265 44.149 42.059 -0.292 0.000 1.310 79 L HN 0.093 nan 8.230 nan 0.000 0.409 80 A N 1.547 124.253 122.820 -0.190 0.000 2.527 80 A HA 0.923 5.243 4.320 0.001 0.000 0.293 80 A C -1.156 176.360 177.584 -0.113 0.000 1.117 80 A CA -0.552 51.457 52.037 -0.046 0.000 0.723 80 A CB 2.266 21.332 19.000 0.111 0.000 1.313 80 A HN 0.505 nan 8.150 nan 0.000 0.411 81 S N -0.770 114.998 115.700 0.113 0.000 2.564 81 S HA 0.704 5.175 4.470 0.001 0.000 0.274 81 S C -1.682 173.178 174.600 0.434 0.000 1.124 81 S CA -0.376 57.942 58.200 0.196 0.000 0.869 81 S CB 1.607 65.035 63.200 0.381 0.000 1.105 81 S HN 1.194 nan 8.310 nan 0.000 0.472 82 V N 4.057 124.207 119.914 0.394 0.000 2.656 82 V HA 0.504 4.624 4.120 0.001 0.000 0.307 82 V C -0.136 176.020 176.094 0.102 0.000 1.051 82 V CA -0.951 61.584 62.300 0.392 0.000 0.893 82 V CB 1.781 33.867 31.823 0.439 0.000 0.999 82 V HN 0.913 nan 8.190 nan 0.000 0.426 83 N N 4.997 123.612 118.700 -0.141 0.000 2.439 83 N HA 0.552 5.293 4.740 0.001 0.000 0.249 83 N C -0.736 174.639 175.510 -0.225 0.000 1.003 83 N CA -0.425 52.364 53.050 -0.436 0.000 0.942 83 N CB 0.839 38.763 38.487 -0.940 0.000 1.115 83 N HN 0.742 nan 8.380 nan 0.000 0.505 84 M N 3.279 122.612 119.600 -0.446 0.000 2.456 84 M HA 0.437 4.917 4.480 0.001 0.000 0.324 84 M C -1.223 174.538 176.300 -0.897 0.000 1.124 84 M CA -0.832 54.133 55.300 -0.560 0.000 0.959 84 M CB 1.597 33.896 32.600 -0.502 0.000 1.692 84 M HN 0.501 nan 8.290 nan 0.000 0.444 85 R N 4.164 124.199 120.500 -0.776 0.000 2.575 85 R HA 0.756 5.096 4.340 0.001 0.000 0.293 85 R C -2.461 173.594 176.300 -0.408 0.000 0.983 85 R CA -0.319 55.339 56.100 -0.736 0.000 0.887 85 R CB 1.452 30.909 30.300 -1.405 0.000 1.184 85 R HN 0.825 nan 8.270 nan 0.000 0.445 86 L N 4.026 125.163 121.223 -0.143 0.000 2.386 86 L HA 0.559 4.899 4.340 0.001 0.000 0.271 86 L C -0.082 176.796 176.870 0.014 0.000 0.993 86 L CA -1.085 53.746 54.840 -0.015 0.000 0.819 86 L CB 2.302 44.428 42.059 0.113 0.000 1.294 86 L HN 0.595 nan 8.230 nan 0.000 0.414 87 K N 2.374 122.778 120.400 0.007 0.000 2.180 87 K HA 0.271 4.592 4.320 0.001 0.000 0.251 87 K C -2.374 174.246 176.600 0.033 0.000 1.014 87 K CA -1.512 54.793 56.287 0.030 0.000 0.913 87 K CB 0.142 32.658 32.500 0.028 0.000 1.008 87 K HN 0.238 nan 8.250 nan 0.000 0.490 88 P HA -0.085 nan 4.420 nan 0.000 0.261 88 P C 0.473 177.775 177.300 0.002 0.000 1.183 88 P CA 1.104 64.220 63.100 0.025 0.000 0.761 88 P CB 0.408 32.125 31.700 0.030 0.000 0.785 89 G N 2.348 111.139 108.800 -0.015 0.000 2.267 89 G HA2 -0.270 3.690 3.960 0.001 0.000 0.257 89 G HA3 -0.270 3.690 3.960 0.001 0.000 0.257 89 G C 0.516 175.364 174.900 -0.086 0.000 0.998 89 G CA 0.089 45.164 45.100 -0.042 0.000 0.620 89 G HN 0.858 nan 8.290 nan 0.000 0.529 90 A N 0.010 122.785 122.820 -0.075 0.000 2.445 90 A HA 0.651 4.971 4.320 0.001 0.000 0.242 90 A C 0.292 177.758 177.584 -0.197 0.000 1.075 90 A CA 0.411 52.368 52.037 -0.133 0.000 0.777 90 A CB 0.265 19.230 19.000 -0.060 0.000 1.013 90 A HN 0.844 nan 8.150 nan 0.000 0.493 91 I N 1.443 121.768 120.570 -0.408 0.000 2.406 91 I HA 0.329 4.500 4.170 0.001 0.000 0.290 91 I C 0.224 176.160 176.117 -0.302 0.000 0.999 91 I CA -0.705 60.316 61.300 -0.464 0.000 1.124 91 I CB 1.778 39.242 38.000 -0.893 0.000 1.289 91 I HN 0.706 nan 8.210 nan 0.000 0.441 92 R N 6.202 126.651 120.500 -0.086 0.000 2.210 92 R HA 0.132 4.472 4.340 0.001 0.000 0.338 92 R C -0.001 176.352 176.300 0.089 0.000 1.062 92 R CA -0.240 55.855 56.100 -0.009 0.000 0.902 92 R CB 0.304 30.662 30.300 0.097 0.000 1.050 92 R HN 0.583 nan 8.270 nan 0.000 0.461 93 E N 4.302 124.595 120.200 0.155 0.000 2.502 93 E HA -0.090 4.260 4.350 0.001 0.000 0.261 93 E C -0.432 176.356 176.600 0.313 0.000 0.974 93 E CA -0.135 56.458 56.400 0.322 0.000 0.936 93 E CB 0.483 30.385 29.700 0.337 0.000 0.926 93 E HN 0.595 nan 8.360 nan 0.000 0.459 94 L N 6.243 127.606 121.223 0.233 0.000 2.747 94 L HA -0.141 4.199 4.340 0.001 0.000 0.286 94 L C 0.509 177.516 176.870 0.228 0.000 1.216 94 L CA 0.991 55.916 54.840 0.141 0.000 0.930 94 L CB -0.465 41.667 42.059 0.122 0.000 1.216 94 L HN 0.615 nan 8.230 nan 0.000 0.486 95 H N 2.184 121.252 119.070 -0.004 0.000 2.932 95 H HA 0.472 5.028 4.556 0.000 0.000 0.307 95 H C -1.569 173.730 175.328 -0.048 0.000 1.391 95 H CA -1.156 54.915 56.048 0.038 0.000 1.130 95 H CB 0.982 30.722 29.762 -0.036 0.000 1.836 95 H HN 0.591 nan 8.280 nan 0.000 0.522 96 W N 0.654 121.850 121.300 -0.173 0.000 3.042 96 W HA 0.657 5.317 4.660 0.000 0.000 0.342 96 W C -1.876 174.660 176.519 0.027 0.000 1.240 96 W CA -0.948 56.198 57.345 -0.331 0.000 1.166 96 W CB 0.937 30.254 29.460 -0.239 0.000 1.469 96 W HN 1.029 nan 8.180 nan 0.000 0.579 97 H N -1.685 117.645 119.070 0.434 0.000 2.981 97 H HA 0.466 5.023 4.556 0.001 0.000 0.327 97 H C 0.264 175.831 175.328 0.398 0.000 1.342 97 H CA -1.376 54.898 56.048 0.376 0.000 1.123 97 H CB 1.251 31.203 29.762 0.318 0.000 1.851 97 H HN 0.447 nan 8.280 nan 0.000 0.531 98 K N -0.221 120.482 120.400 0.505 0.000 2.097 98 K HA -0.076 4.244 4.320 0.001 0.000 0.206 98 K C -0.276 176.542 176.600 0.364 0.000 1.049 98 K CA 1.553 58.059 56.287 0.365 0.000 0.933 98 K CB -0.079 32.581 32.500 0.267 0.000 0.717 98 K HN 0.536 nan 8.250 nan 0.000 0.442 99 E N 0.468 120.931 120.200 0.437 0.000 2.354 99 E HA 0.213 4.564 4.350 0.001 0.000 0.269 99 E C -0.604 176.264 176.600 0.447 0.000 1.036 99 E CA -0.261 56.371 56.400 0.387 0.000 0.876 99 E CB 0.990 30.917 29.700 0.378 0.000 1.009 99 E HN 0.208 nan 8.360 nan 0.000 0.416 100 A N 2.650 125.626 122.820 0.260 0.000 2.425 100 A HA 0.231 4.551 4.320 0.001 0.000 0.242 100 A C -0.036 177.587 177.584 0.065 0.000 1.077 100 A CA -0.122 51.969 52.037 0.089 0.000 0.781 100 A CB 0.328 19.305 19.000 -0.038 0.000 1.020 100 A HN 0.680 nan 8.150 nan 0.000 0.494 101 E N 0.664 120.796 120.200 -0.113 0.000 2.256 101 E HA 0.449 4.799 4.350 0.001 0.000 0.268 101 E C -1.687 174.742 176.600 -0.285 0.000 0.877 101 E CA -0.516 55.775 56.400 -0.182 0.000 0.757 101 E CB 1.162 30.968 29.700 0.177 0.000 1.183 101 E HN 0.688 nan 8.360 nan 0.000 0.418 102 W N 4.084 125.112 121.300 -0.453 0.000 2.689 102 W HA 0.735 5.396 4.660 0.002 0.000 0.340 102 W C -1.602 174.604 176.519 -0.523 0.000 1.060 102 W CA -0.409 56.754 57.345 -0.304 0.000 1.218 102 W CB 1.789 31.188 29.460 -0.101 0.000 1.410 102 W HN 0.609 nan 8.180 nan 0.000 0.528 103 A N 4.245 126.291 122.820 -1.290 0.000 2.515 103 A HA 0.630 4.951 4.320 0.001 0.000 0.298 103 A C -2.609 174.036 177.584 -1.567 0.000 1.059 103 A CA -0.599 50.574 52.037 -1.440 0.000 0.698 103 A CB 1.335 18.915 19.000 -2.368 0.000 1.289 103 A HN 0.759 nan 8.150 nan 0.000 0.404 104 Y N 1.673 121.357 120.300 -1.027 0.000 2.350 104 Y HA 0.618 5.168 4.550 0.000 0.000 0.338 104 Y C -0.364 175.324 175.900 -0.354 0.000 0.961 104 Y CA -1.042 56.672 58.100 -0.643 0.000 1.100 104 Y CB 1.925 40.244 38.460 -0.235 0.000 1.179 104 Y HN 0.688 nan 8.280 nan 0.000 0.454 105 M N 7.789 126.873 119.600 -0.862 0.000 2.135 105 M HA 0.336 4.817 4.480 0.001 0.000 0.345 105 M C -0.741 175.281 176.300 -0.463 0.000 1.340 105 M CA 0.590 55.604 55.300 -0.475 0.000 1.162 105 M CB -0.131 32.230 32.600 -0.399 0.000 1.570 105 M HN 0.818 nan 8.290 nan 0.000 0.454 106 I N 3.905 124.438 120.570 -0.062 0.000 2.494 106 I HA 0.016 4.186 4.170 0.001 0.000 0.250 106 I C -0.122 176.080 176.117 0.142 0.000 1.112 106 I CA 0.430 61.806 61.300 0.128 0.000 1.438 106 I CB 0.010 38.180 38.000 0.284 0.000 1.111 106 I HN 0.620 nan 8.210 nan 0.000 0.431 107 Y N 1.003 121.320 120.300 0.029 0.000 2.442 107 Y HA 0.579 5.129 4.550 0.000 0.000 0.344 107 Y C 0.369 176.287 175.900 0.031 0.000 0.976 107 Y CA -0.264 57.854 58.100 0.031 0.000 1.040 107 Y CB 1.232 39.719 38.460 0.045 0.000 1.228 107 Y HN 0.248 nan 8.280 nan 0.000 0.451 108 G N 2.856 111.078 108.800 -0.963 0.000 2.512 108 G HA2 0.157 4.118 3.960 0.001 0.000 0.254 108 G HA3 0.157 4.118 3.960 0.001 0.000 0.254 108 G C -0.669 174.052 174.900 -0.298 0.000 1.199 108 G CA -0.012 44.637 45.100 -0.752 0.000 0.941 108 G HN 1.872 nan 8.290 nan 0.000 0.569 109 S N -1.435 114.166 115.700 -0.166 0.000 2.587 109 S HA 0.975 5.446 4.470 0.001 0.000 0.269 109 S C -0.521 174.054 174.600 -0.042 0.000 1.154 109 S CA 0.488 58.630 58.200 -0.098 0.000 0.824 109 S CB 1.362 64.497 63.200 -0.108 0.000 1.118 109 S HN 2.749 nan 8.310 nan 0.000 0.462 110 A N 0.850 123.645 122.820 -0.041 0.000 2.612 110 A HA 0.857 5.177 4.320 0.001 0.000 0.293 110 A C -1.065 176.474 177.584 -0.076 0.000 1.075 110 A CA -0.876 51.133 52.037 -0.048 0.000 0.680 110 A CB 1.593 20.560 19.000 -0.055 0.000 1.279 110 A HN 1.034 nan 8.150 nan 0.000 0.411 111 R N 0.501 120.942 120.500 -0.099 0.000 2.346 111 R HA 0.668 5.008 4.340 0.001 0.000 0.311 111 R C -0.729 175.470 176.300 -0.169 0.000 0.983 111 R CA -0.341 55.689 56.100 -0.116 0.000 0.880 111 R CB 1.346 31.584 30.300 -0.103 0.000 1.100 111 R HN 1.123 nan 8.270 nan 0.000 0.453 112 V N 0.564 120.372 119.914 -0.178 0.000 2.715 112 V HA 0.755 4.875 4.120 0.001 0.000 0.310 112 V C -0.338 175.664 176.094 -0.152 0.000 1.054 112 V CA -0.609 61.554 62.300 -0.227 0.000 0.928 112 V CB 1.723 33.363 31.823 -0.304 0.000 1.007 112 V HN 0.932 nan 8.190 nan 0.000 0.437 113 T N 1.654 116.091 114.554 -0.195 0.000 2.908 113 T HA 0.838 5.188 4.350 0.001 0.000 0.290 113 T C -0.820 173.704 174.700 -0.293 0.000 1.034 113 T CA -0.585 61.414 62.100 -0.169 0.000 1.010 113 T CB 1.799 70.583 68.868 -0.140 0.000 1.068 113 T HN 1.273 nan 8.240 nan 0.000 0.481 114 I N 1.645 122.081 120.570 -0.223 0.000 2.775 114 I HA 0.650 4.820 4.170 0.001 0.000 0.295 114 I C -1.854 174.140 176.117 -0.205 0.000 1.287 114 I CA -1.006 60.065 61.300 -0.382 0.000 1.029 114 I CB 2.030 39.578 38.000 -0.753 0.000 1.282 114 I HN 0.653 nan 8.210 nan 0.000 0.426 115 V N 6.017 125.810 119.914 -0.201 0.000 2.540 115 V HA 0.420 4.541 4.120 0.001 0.000 0.302 115 V C -0.669 175.358 176.094 -0.112 0.000 1.035 115 V CA -0.540 61.698 62.300 -0.103 0.000 0.873 115 V CB 1.811 33.587 31.823 -0.078 0.000 0.992 115 V HN 0.839 nan 8.190 nan 0.000 0.428 116 D N 3.311 123.691 120.400 -0.034 0.000 2.506 116 D HA 0.133 4.774 4.640 0.001 0.000 0.272 116 D C 1.058 177.349 176.300 -0.016 0.000 1.214 116 D CA -0.526 53.472 54.000 -0.004 0.000 1.067 116 D CB 0.603 41.468 40.800 0.110 0.000 1.117 116 D HN 0.561 nan 8.370 nan 0.000 0.578 117 E N -0.322 119.876 120.200 -0.003 0.000 2.478 117 E HA -0.144 4.206 4.350 0.001 0.000 0.198 117 E C 0.350 176.947 176.600 -0.006 0.000 1.046 117 E CA 0.632 57.020 56.400 -0.020 0.000 0.870 117 E CB -0.168 29.525 29.700 -0.011 0.000 0.818 117 E HN 0.281 nan 8.360 nan 0.000 0.527 118 K N 0.181 120.590 120.400 0.015 0.000 2.372 118 K HA 0.171 4.491 4.320 0.001 0.000 0.200 118 K C 0.877 177.485 176.600 0.012 0.000 1.022 118 K CA 0.392 56.689 56.287 0.016 0.000 1.125 118 K CB 0.614 33.133 32.500 0.031 0.000 0.855 118 K HN 0.289 nan 8.250 nan 0.000 0.524 119 G N 2.406 111.208 108.800 0.005 0.000 2.176 119 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 119 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 119 G C -0.290 174.622 174.900 0.020 0.000 1.024 119 G CA 0.029 45.130 45.100 0.002 0.000 0.755 119 G HN 0.292 nan 8.290 nan 0.000 0.507 120 R N 0.367 120.892 120.500 0.042 0.000 2.312 120 R HA 0.589 4.929 4.340 0.001 0.000 0.311 120 R C 0.498 176.853 176.300 0.092 0.000 1.004 120 R CA 0.225 56.368 56.100 0.071 0.000 0.902 120 R CB 1.518 31.875 30.300 0.095 0.000 1.073 120 R HN 0.453 nan 8.270 nan 0.000 0.457 121 S N 2.730 118.487 115.700 0.095 0.000 2.549 121 S HA 0.583 5.053 4.470 0.001 0.000 0.297 121 S C -0.855 173.869 174.600 0.207 0.000 1.115 121 S CA -0.715 57.545 58.200 0.100 0.000 1.059 121 S CB 1.197 64.415 63.200 0.031 0.000 1.046 121 S HN 0.533 nan 8.310 nan 0.000 0.506 122 F N 2.631 122.604 119.950 0.039 0.000 2.562 122 F HA 0.707 5.234 4.527 0.001 0.000 0.319 122 F C -1.442 174.374 175.800 0.027 0.000 1.154 122 F CA -0.907 57.153 58.000 0.100 0.000 0.931 122 F CB 1.140 40.322 39.000 0.303 0.000 1.198 122 F HN 0.624 nan 8.300 nan 0.000 0.444 123 I N 5.379 125.650 120.570 -0.498 0.000 2.499 123 I HA 0.431 4.601 4.170 0.001 0.000 0.288 123 I C -1.503 174.267 176.117 -0.578 0.000 1.048 123 I CA -0.574 60.495 61.300 -0.386 0.000 1.062 123 I CB 2.113 39.985 38.000 -0.212 0.000 1.238 123 I HN 0.517 nan 8.210 nan 0.000 0.426 124 D N 3.597 123.765 120.400 -0.387 0.000 2.623 124 D HA 0.363 5.004 4.640 0.001 0.000 0.241 124 D C -1.734 174.495 176.300 -0.118 0.000 1.241 124 D CA -0.354 53.474 54.000 -0.287 0.000 0.788 124 D CB 2.356 42.986 40.800 -0.285 0.000 1.413 124 D HN 0.261 nan 8.370 nan 0.000 0.429 125 D N 0.330 120.677 120.400 -0.088 0.000 2.175 125 D HA 0.497 5.137 4.640 0.001 0.000 0.248 125 D C -0.586 175.697 176.300 -0.028 0.000 1.047 125 D CA -0.213 53.750 54.000 -0.061 0.000 0.883 125 D CB 1.927 42.685 40.800 -0.070 0.000 1.180 125 D HN 0.004 nan 8.370 nan 0.000 0.438 126 V N 1.454 121.357 119.914 -0.018 0.000 2.531 126 V HA 0.746 4.867 4.120 0.001 0.000 0.301 126 V C 0.699 176.752 176.094 -0.068 0.000 1.034 126 V CA -0.580 61.715 62.300 -0.009 0.000 0.865 126 V CB 1.850 33.743 31.823 0.117 0.000 0.995 126 V HN 0.623 nan 8.190 nan 0.000 0.424 127 G N 2.769 111.500 108.800 -0.114 0.000 3.016 127 G HA2 0.585 4.546 3.960 0.001 0.000 0.270 127 G HA3 0.585 4.546 3.960 0.001 0.000 0.270 127 G C -0.627 174.151 174.900 -0.205 0.000 1.352 127 G CA -0.700 44.313 45.100 -0.146 0.000 1.060 127 G HN 0.645 nan 8.290 nan 0.000 0.538 128 E N -0.404 119.675 120.200 -0.203 0.000 2.465 128 E HA 0.345 4.695 4.350 0.001 0.000 0.260 128 E C 1.088 177.526 176.600 -0.270 0.000 0.980 128 E CA 1.160 57.419 56.400 -0.234 0.000 0.927 128 E CB 0.610 30.219 29.700 -0.152 0.000 0.934 128 E HN 1.055 nan 8.360 nan 0.000 0.459 129 G N 3.128 111.659 108.800 -0.449 0.000 2.179 129 G HA2 -0.223 3.737 3.960 0.001 0.000 0.260 129 G HA3 -0.223 3.737 3.960 0.001 0.000 0.260 129 G C -0.182 174.496 174.900 -0.370 0.000 0.977 129 G CA 0.070 44.930 45.100 -0.400 0.000 0.641 129 G HN 0.549 nan 8.290 nan 0.000 0.533 130 D N 0.065 120.217 120.400 -0.413 0.000 2.294 130 D HA 0.701 5.342 4.640 0.001 0.000 0.250 130 D C 0.947 176.999 176.300 -0.414 0.000 1.058 130 D CA -0.149 53.661 54.000 -0.315 0.000 0.950 130 D CB 1.262 41.929 40.800 -0.221 0.000 1.158 130 D HN 0.305 nan 8.370 nan 0.000 0.453 131 L N 0.127 121.151 121.223 -0.332 0.000 2.319 131 L HA 0.685 5.025 4.340 0.001 0.000 0.267 131 L C -0.733 175.997 176.870 -0.234 0.000 1.011 131 L CA -1.165 53.392 54.840 -0.471 0.000 0.818 131 L CB 1.300 43.125 42.059 -0.390 0.000 1.316 131 L HN 0.510 nan 8.230 nan 0.000 0.432 132 W N 0.645 121.713 121.300 -0.387 0.000 2.992 132 W HA 0.721 5.381 4.660 -0.000 0.000 0.342 132 W C -1.874 174.527 176.519 -0.196 0.000 1.176 132 W CA -1.442 55.776 57.345 -0.212 0.000 1.118 132 W CB 0.664 29.860 29.460 -0.441 0.000 1.457 132 W HN 0.344 nan 8.180 nan 0.000 0.573 133 Y N 2.320 122.710 120.300 0.149 0.000 2.401 133 Y HA 0.575 5.125 4.550 -0.000 0.000 0.330 133 Y C -2.109 173.875 175.900 0.140 0.000 1.071 133 Y CA -1.956 56.140 58.100 -0.006 0.000 1.049 133 Y CB 1.091 39.473 38.460 -0.130 0.000 1.239 133 Y HN 0.358 nan 8.280 nan 0.000 0.437 134 F N 7.387 127.205 119.950 -0.221 0.000 2.403 134 F HA 0.534 5.061 4.527 -0.000 0.000 0.355 134 F C -2.296 173.283 175.800 -0.369 0.000 1.119 134 F CA -3.484 54.359 58.000 -0.262 0.000 1.007 134 F CB 1.123 39.839 39.000 -0.474 0.000 1.194 134 F HN 0.338 nan 8.300 nan 0.000 0.443 135 P HA 0.023 nan 4.420 nan 0.000 0.267 135 P C -0.284 177.100 177.300 0.139 0.000 1.201 135 P CA -0.176 63.019 63.100 0.158 0.000 0.775 135 P CB 0.361 32.244 31.700 0.305 0.000 0.854 136 S N 1.077 116.877 115.700 0.166 0.000 2.593 136 S HA 0.249 4.719 4.470 0.001 0.000 0.300 136 S C 1.496 176.207 174.600 0.186 0.000 1.267 136 S CA 0.254 58.583 58.200 0.215 0.000 1.065 136 S CB -0.860 62.459 63.200 0.200 0.000 0.807 136 S HN 1.026 nan 8.310 nan 0.000 0.499 137 G N 1.872 110.811 108.800 0.231 0.000 2.212 137 G HA2 -0.246 3.714 3.960 0.001 0.000 0.266 137 G HA3 -0.246 3.714 3.960 0.001 0.000 0.266 137 G C -0.028 174.907 174.900 0.058 0.000 0.978 137 G CA 0.263 45.474 45.100 0.185 0.000 0.632 137 G HN 0.738 nan 8.290 nan 0.000 0.537 138 L N 2.554 123.807 121.223 0.050 0.000 2.305 138 L HA 0.427 4.767 4.340 0.001 0.000 0.281 138 L C -1.632 175.200 176.870 -0.062 0.000 1.085 138 L CA -2.010 52.795 54.840 -0.059 0.000 0.813 138 L CB 1.304 43.308 42.059 -0.091 0.000 1.157 138 L HN -0.004 nan 8.230 nan 0.000 0.436 139 P HA 0.274 nan 4.420 nan 0.000 0.284 139 P C -1.387 175.702 177.300 -0.351 0.000 1.253 139 P CA -0.034 62.924 63.100 -0.236 0.000 0.800 139 P CB 1.262 32.841 31.700 -0.203 0.000 0.961 140 H N -0.585 118.173 119.070 -0.519 0.000 2.960 140 H HA 0.699 5.255 4.556 -0.000 0.000 0.323 140 H C -1.255 173.784 175.328 -0.482 0.000 1.326 140 H CA -0.971 54.670 56.048 -0.679 0.000 1.124 140 H CB 1.195 30.169 29.762 -1.315 0.000 1.853 140 H HN 0.516 nan 8.280 nan 0.000 0.536 141 S N 0.208 115.757 115.700 -0.253 0.000 2.596 141 S HA 0.728 5.198 4.470 0.001 0.000 0.270 141 S C -1.225 173.316 174.600 -0.099 0.000 1.155 141 S CA -0.881 57.266 58.200 -0.089 0.000 0.827 141 S CB 1.800 64.962 63.200 -0.064 0.000 1.130 141 S HN 0.590 nan 8.310 nan 0.000 0.467 142 I N 0.808 121.357 120.570 -0.034 0.000 2.619 142 I HA 0.546 4.717 4.170 0.001 0.000 0.292 142 I C -0.832 175.244 176.117 -0.068 0.000 1.100 142 I CA -0.376 60.859 61.300 -0.108 0.000 1.043 142 I CB 2.308 40.274 38.000 -0.056 0.000 1.239 142 I HN 0.772 nan 8.210 nan 0.000 0.420 143 Q N 4.366 124.110 119.800 -0.094 0.000 2.292 143 Q HA 0.737 5.078 4.340 0.001 0.000 0.270 143 Q C -1.083 174.888 176.000 -0.050 0.000 1.024 143 Q CA -0.694 55.059 55.803 -0.084 0.000 0.768 143 Q CB 2.180 30.856 28.738 -0.103 0.000 1.250 143 Q HN 0.841 nan 8.270 nan 0.000 0.447 144 A N 4.449 127.263 122.820 -0.010 0.000 2.425 144 A HA 0.383 4.703 4.320 0.001 0.000 0.249 144 A C -0.203 177.374 177.584 -0.012 0.000 1.084 144 A CA -0.206 51.843 52.037 0.021 0.000 0.781 144 A CB 0.274 19.314 19.000 0.067 0.000 1.019 144 A HN 0.857 nan 8.150 nan 0.000 0.490 145 L N 0.805 122.018 121.223 -0.017 0.000 2.946 145 L HA 0.241 4.582 4.340 0.001 0.000 0.189 145 L C 2.167 179.029 176.870 -0.015 0.000 1.249 145 L CA -0.533 54.290 54.840 -0.028 0.000 1.098 145 L CB -0.034 41.998 42.059 -0.044 0.000 2.064 145 L HN 0.953 nan 8.230 nan 0.000 0.522 146 E N 0.051 120.240 120.200 -0.019 0.000 2.268 146 E HA -0.202 4.148 4.350 0.001 0.000 0.195 146 E C 1.139 177.747 176.600 0.013 0.000 0.995 146 E CA 1.282 57.680 56.400 -0.004 0.000 0.836 146 E CB -0.239 29.456 29.700 -0.009 0.000 0.763 146 E HN 0.488 nan 8.360 nan 0.000 0.491 147 E N 1.131 121.329 120.200 -0.004 0.000 2.481 147 E HA 0.141 4.492 4.350 0.001 0.000 0.195 147 E C 1.069 177.745 176.600 0.127 0.000 1.047 147 E CA 0.708 57.123 56.400 0.026 0.000 0.867 147 E CB 0.076 29.709 29.700 -0.111 0.000 0.858 147 E HN 0.411 nan 8.360 nan 0.000 0.513 148 G N 1.066 109.920 108.800 0.092 0.000 2.698 148 G HA2 -0.022 3.938 3.960 0.001 0.000 0.233 148 G HA3 -0.022 3.938 3.960 0.001 0.000 0.233 148 G C -0.447 174.547 174.900 0.158 0.000 1.352 148 G CA -0.292 44.894 45.100 0.144 0.000 0.879 148 G HN 0.587 nan 8.290 nan 0.000 0.567 149 A N -0.582 122.385 122.820 0.246 0.000 2.566 149 A HA 0.849 5.169 4.320 0.001 0.000 0.297 149 A C -0.595 177.190 177.584 0.334 0.000 1.059 149 A CA 0.774 52.995 52.037 0.307 0.000 0.691 149 A CB 1.950 21.155 19.000 0.341 0.000 1.282 149 A HN 1.497 nan 8.150 nan 0.000 0.401 150 E N 0.861 121.279 120.200 0.364 0.000 2.278 150 E HA 0.716 5.066 4.350 0.001 0.000 0.272 150 E C -1.579 175.103 176.600 0.136 0.000 0.890 150 E CA -0.506 55.927 56.400 0.054 0.000 0.770 150 E CB 1.323 31.027 29.700 0.007 0.000 1.212 150 E HN 0.799 nan 8.360 nan 0.000 0.415 151 F N 1.936 121.862 119.950 -0.039 0.000 2.662 151 F HA 0.599 5.126 4.527 -0.000 0.000 0.312 151 F C -1.866 173.848 175.800 -0.143 0.000 1.113 151 F CA -1.364 56.569 58.000 -0.111 0.000 0.951 151 F CB 0.811 39.691 39.000 -0.201 0.000 1.344 151 F HN 0.304 nan 8.300 nan 0.000 0.462 152 L N 2.815 124.058 121.223 0.033 0.000 2.296 152 L HA 0.689 5.029 4.340 0.001 0.000 0.286 152 L C -1.399 175.452 176.870 -0.032 0.000 1.023 152 L CA -0.453 54.346 54.840 -0.067 0.000 0.812 152 L CB 1.328 43.344 42.059 -0.071 0.000 1.223 152 L HN 0.695 nan 8.230 nan 0.000 0.421 153 L N 5.733 126.925 121.223 -0.051 0.000 2.317 153 L HA 0.681 5.021 4.340 0.001 0.000 0.281 153 L C -0.874 175.761 176.870 -0.392 0.000 1.024 153 L CA -0.912 53.788 54.840 -0.232 0.000 0.810 153 L CB 1.925 43.887 42.059 -0.160 0.000 1.240 153 L HN 0.316 nan 8.230 nan 0.000 0.427 154 V N 2.731 122.329 119.914 -0.526 0.000 2.540 154 V HA 0.492 4.613 4.120 0.001 0.000 0.302 154 V C -0.730 174.855 176.094 -0.848 0.000 1.035 154 V CA -0.516 61.403 62.300 -0.635 0.000 0.873 154 V CB 1.822 33.326 31.823 -0.532 0.000 0.992 154 V HN 0.369 nan 8.190 nan 0.000 0.428 155 F N 2.327 122.046 119.950 -0.386 0.000 2.495 155 F HA 0.432 4.959 4.527 0.000 0.000 0.327 155 F C 0.670 176.339 175.800 -0.219 0.000 1.103 155 F CA -1.163 56.639 58.000 -0.329 0.000 0.949 155 F CB 1.611 40.236 39.000 -0.627 0.000 1.142 155 F HN 0.665 nan 8.300 nan 0.000 0.457 156 D N 0.047 120.483 120.400 0.060 0.000 2.663 156 D HA 0.064 4.704 4.640 0.001 0.000 0.243 156 D C -0.679 175.670 176.300 0.082 0.000 1.218 156 D CA 0.165 54.190 54.000 0.041 0.000 0.846 156 D CB -0.326 40.511 40.800 0.061 0.000 1.014 156 D HN 0.335 nan 8.370 nan 0.000 0.476 157 D N -1.365 119.096 120.400 0.102 0.000 2.970 157 D HA 0.333 4.973 4.640 0.001 0.000 0.230 157 D C 1.271 177.625 176.300 0.090 0.000 1.276 157 D CA -0.745 53.312 54.000 0.096 0.000 0.910 157 D CB 1.736 42.609 40.800 0.121 0.000 1.590 157 D HN -0.006 nan 8.370 nan 0.000 0.551 158 G N 1.331 110.158 108.800 0.045 0.000 2.471 158 G HA2 -0.148 3.812 3.960 0.001 0.000 0.219 158 G HA3 -0.148 3.812 3.960 0.001 0.000 0.219 158 G C 1.074 175.999 174.900 0.041 0.000 1.125 158 G CA 0.467 45.583 45.100 0.026 0.000 0.775 158 G HN 0.441 nan 8.290 nan 0.000 0.548 159 S N -0.027 115.697 115.700 0.041 0.000 2.603 159 S HA 0.178 4.648 4.470 0.001 0.000 0.220 159 S C 0.581 175.192 174.600 0.019 0.000 0.967 159 S CA -0.841 57.366 58.200 0.012 0.000 0.920 159 S CB -0.267 62.927 63.200 -0.010 0.000 0.773 159 S HN 0.394 nan 8.310 nan 0.000 0.529 160 F N 3.570 123.467 119.950 -0.088 0.000 2.568 160 F HA -0.045 4.481 4.527 -0.001 0.000 0.394 160 F C 0.221 175.916 175.800 -0.174 0.000 1.032 160 F CA 0.292 58.195 58.000 -0.162 0.000 1.242 160 F CB 0.380 39.249 39.000 -0.217 0.000 0.966 160 F HN -0.018 nan 8.300 nan 0.000 0.560 161 D N 4.480 124.291 120.400 -0.981 0.000 2.542 161 D HA 0.157 4.797 4.640 0.001 0.000 0.252 161 D C 0.310 175.963 176.300 -1.078 0.000 1.222 161 D CA -0.363 53.188 54.000 -0.748 0.000 0.895 161 D CB 1.856 42.396 40.800 -0.434 0.000 1.207 161 D HN 0.553 nan 8.370 nan 0.000 0.558 162 S N 1.541 116.749 115.700 -0.820 0.000 2.512 162 S HA -0.125 4.345 4.470 0.001 0.000 0.253 162 S C 1.353 175.751 174.600 -0.337 0.000 0.984 162 S CA 0.962 58.887 58.200 -0.458 0.000 0.962 162 S CB 0.067 63.263 63.200 -0.008 0.000 0.747 162 S HN 0.410 nan 8.310 nan 0.000 0.525 163 S N 0.188 115.644 115.700 -0.406 0.000 2.780 163 S HA 0.197 4.668 4.470 0.001 0.000 0.248 163 S C 0.872 175.213 174.600 -0.432 0.000 1.036 163 S CA -0.454 57.532 58.200 -0.355 0.000 1.061 163 S CB -0.063 62.967 63.200 -0.284 0.000 1.037 163 S HN 0.345 nan 8.310 nan 0.000 0.584 164 N N 1.879 120.279 118.700 -0.501 0.000 2.635 164 N HA -0.010 4.730 4.740 0.001 0.000 0.191 164 N C 0.218 175.265 175.510 -0.771 0.000 1.155 164 N CA 0.589 53.295 53.050 -0.573 0.000 0.927 164 N CB -0.277 37.934 38.487 -0.460 0.000 0.976 164 N HN 0.285 nan 8.380 nan 0.000 0.448 165 T N 1.169 115.382 114.554 -0.568 0.000 2.851 165 T HA 0.185 4.535 4.350 0.001 0.000 0.298 165 T C 0.018 174.375 174.700 -0.572 0.000 0.977 165 T CA -0.160 61.707 62.100 -0.389 0.000 1.126 165 T CB 0.102 68.937 68.868 -0.054 0.000 0.916 165 T HN -0.057 nan 8.240 nan 0.000 0.529 166 F N 3.066 122.676 119.950 -0.568 0.000 2.390 166 F HA 0.364 4.891 4.527 -0.001 0.000 0.361 166 F C 0.813 176.254 175.800 -0.598 0.000 1.124 166 F CA -0.899 56.544 58.000 -0.928 0.000 1.149 166 F CB 0.787 38.417 39.000 -2.284 0.000 1.160 166 F HN 0.329 nan 8.300 nan 0.000 0.501 167 Q N 2.363 122.122 119.800 -0.068 0.000 2.241 167 Q HA 0.268 4.609 4.340 0.001 0.000 0.254 167 Q C 0.947 177.133 176.000 0.310 0.000 0.917 167 Q CA -0.485 55.409 55.803 0.151 0.000 0.919 167 Q CB 1.592 30.422 28.738 0.153 0.000 1.237 167 Q HN 0.705 nan 8.270 nan 0.000 0.434 168 L N 2.851 124.316 121.223 0.403 0.000 1.978 168 L HA -0.282 4.058 4.340 0.001 0.000 0.218 168 L C 1.806 178.887 176.870 0.351 0.000 1.075 168 L CA 2.975 58.092 54.840 0.461 0.000 0.767 168 L CB -1.161 41.086 42.059 0.313 0.000 0.890 168 L HN 0.980 nan 8.230 nan 0.000 0.434 169 T N -4.335 110.354 114.554 0.224 0.000 2.915 169 T HA -0.154 4.196 4.350 0.001 0.000 0.269 169 T C 1.734 176.548 174.700 0.190 0.000 1.071 169 T CA 1.113 63.300 62.100 0.144 0.000 1.132 169 T CB -0.609 68.289 68.868 0.050 0.000 0.878 169 T HN 0.442 nan 8.240 nan 0.000 0.479 170 D N -0.024 120.524 120.400 0.247 0.000 2.123 170 D HA -0.074 4.567 4.640 0.001 0.000 0.200 170 D C 1.566 178.145 176.300 0.465 0.000 0.976 170 D CA 0.683 54.869 54.000 0.309 0.000 0.831 170 D CB -0.470 40.453 40.800 0.205 0.000 0.974 170 D HN 0.451 nan 8.370 nan 0.000 0.469 171 W N 1.297 122.738 121.300 0.234 0.000 2.333 171 W HA -0.119 4.543 4.660 0.004 0.000 0.316 171 W C 1.983 178.630 176.519 0.213 0.000 1.215 171 W CA 1.154 58.658 57.345 0.264 0.000 1.278 171 W CB -0.963 28.702 29.460 0.341 0.000 1.154 171 W HN 0.048 nan 8.180 nan 0.000 0.486 172 L N 0.558 121.921 121.223 0.234 0.000 2.083 172 L HA -0.161 4.179 4.340 0.001 0.000 0.209 172 L C 2.653 179.540 176.870 0.029 0.000 1.083 172 L CA 1.450 56.299 54.840 0.014 0.000 0.752 172 L CB -1.339 40.717 42.059 -0.006 0.000 0.899 172 L HN -0.001 nan 8.230 nan 0.000 0.433 173 A N -0.863 121.988 122.820 0.051 0.000 2.070 173 A HA -0.196 4.124 4.320 0.001 0.000 0.220 173 A C 1.358 178.729 177.584 -0.355 0.000 1.159 173 A CA 1.391 53.352 52.037 -0.128 0.000 0.656 173 A CB -0.698 18.220 19.000 -0.136 0.000 0.800 173 A HN 0.534 nan 8.150 nan 0.000 0.453 174 H N -1.119 118.026 119.070 0.124 0.000 2.486 174 H HA 0.271 4.829 4.556 0.002 0.000 0.284 174 H C -0.593 174.823 175.328 0.147 0.000 1.103 174 H CA 0.248 56.376 56.048 0.132 0.000 1.089 174 H CB 0.509 30.363 29.762 0.153 0.000 1.603 174 H HN 0.221 nan 8.280 nan 0.000 0.557 175 T N 1.843 116.477 114.554 0.134 0.000 2.829 175 T HA 0.292 4.643 4.350 0.001 0.000 0.280 175 T C -2.484 172.230 174.700 0.024 0.000 0.999 175 T CA -1.707 60.442 62.100 0.082 0.000 0.983 175 T CB 1.891 70.747 68.868 -0.020 0.000 0.968 175 T HN -0.031 nan 8.240 nan 0.000 0.446 176 P HA 0.144 nan 4.420 nan 0.000 0.265 176 P C 0.907 178.203 177.300 -0.007 0.000 1.193 176 P CA -0.374 62.731 63.100 0.009 0.000 0.765 176 P CB 0.637 32.346 31.700 0.015 0.000 0.823 177 K N 2.903 123.296 120.400 -0.011 0.000 2.103 177 K HA -0.188 4.132 4.320 0.001 0.000 0.207 177 K C 1.637 178.234 176.600 -0.006 0.000 1.048 177 K CA 1.719 57.998 56.287 -0.012 0.000 0.930 177 K CB -0.204 32.287 32.500 -0.015 0.000 0.716 177 K HN 0.679 nan 8.250 nan 0.000 0.444 178 E N 0.490 120.687 120.200 -0.005 0.000 2.150 178 E HA -0.106 4.244 4.350 0.001 0.000 0.193 178 E C 1.940 178.534 176.600 -0.010 0.000 0.985 178 E CA 1.010 57.408 56.400 -0.005 0.000 0.814 178 E CB -0.337 29.361 29.700 -0.004 0.000 0.752 178 E HN -0.060 nan 8.360 nan 0.000 0.466 179 V N 1.863 121.769 119.914 -0.015 0.000 2.323 179 V HA -0.216 3.904 4.120 0.001 0.000 0.244 179 V C 2.466 178.530 176.094 -0.051 0.000 1.041 179 V CA 1.500 63.781 62.300 -0.032 0.000 1.025 179 V CB -0.444 31.363 31.823 -0.026 0.000 0.656 179 V HN 0.252 nan 8.190 nan 0.000 0.451 180 I N 0.788 121.340 120.570 -0.029 0.000 2.163 180 I HA -0.282 3.888 4.170 0.001 0.000 0.243 180 I C 2.741 178.923 176.117 0.107 0.000 1.085 180 I CA 1.676 62.991 61.300 0.025 0.000 1.347 180 I CB -0.755 37.274 38.000 0.048 0.000 1.044 180 I HN 0.290 nan 8.210 nan 0.000 0.408 181 A N 0.948 123.805 122.820 0.062 0.000 1.873 181 A HA -0.240 4.081 4.320 0.001 0.000 0.218 181 A C 2.572 180.182 177.584 0.043 0.000 1.193 181 A CA 2.287 54.363 52.037 0.065 0.000 0.629 181 A CB -1.052 17.964 19.000 0.026 0.000 0.826 181 A HN 0.460 nan 8.150 nan 0.000 0.447 182 A N -0.123 122.694 122.820 -0.004 0.000 1.940 182 A HA -0.239 4.081 4.320 0.001 0.000 0.219 182 A C 1.956 179.489 177.584 -0.085 0.000 1.176 182 A CA 2.209 54.226 52.037 -0.034 0.000 0.631 182 A CB -0.822 18.154 19.000 -0.040 0.000 0.814 182 A HN 0.656 nan 8.150 nan 0.000 0.446 183 N N -1.615 116.991 118.700 -0.158 0.000 2.166 183 N HA -0.097 4.643 4.740 0.001 0.000 0.186 183 N C 0.957 176.170 175.510 -0.495 0.000 1.019 183 N CA 1.675 54.499 53.050 -0.376 0.000 0.856 183 N CB -0.239 37.891 38.487 -0.595 0.000 0.993 183 N HN 0.403 nan 8.380 nan 0.000 0.426 184 F N -1.142 118.768 119.950 -0.067 0.000 2.731 184 F HA 0.392 4.919 4.527 0.000 0.000 0.298 184 F C 1.598 177.372 175.800 -0.044 0.000 1.106 184 F CA 0.399 58.364 58.000 -0.059 0.000 1.329 184 F CB 0.285 39.246 39.000 -0.066 0.000 1.100 184 F HN 0.046 nan 8.300 nan 0.000 0.592 185 G N 1.593 110.449 108.800 0.092 0.000 2.212 185 G HA2 -0.123 3.838 3.960 0.001 0.000 0.255 185 G HA3 -0.123 3.838 3.960 0.001 0.000 0.255 185 G C -0.110 174.824 174.900 0.056 0.000 1.062 185 G CA 0.215 45.346 45.100 0.052 0.000 0.815 185 G HN 0.549 nan 8.290 nan 0.000 0.497 186 V N -3.195 116.760 119.914 0.068 0.000 3.158 186 V HA 0.990 5.110 4.120 0.001 0.000 0.315 186 V C 0.613 176.722 176.094 0.024 0.000 1.148 186 V CA -0.015 62.308 62.300 0.039 0.000 1.042 186 V CB 1.638 33.478 31.823 0.029 0.000 1.101 186 V HN 1.238 nan 8.190 nan 0.000 0.448 187 T N -1.474 113.085 114.554 0.008 0.000 2.902 187 T HA 0.430 4.780 4.350 0.001 0.000 0.280 187 T C 0.746 175.446 174.700 -0.000 0.000 0.992 187 T CA -0.118 61.984 62.100 0.003 0.000 1.015 187 T CB 1.271 70.137 68.868 -0.003 0.000 1.044 187 T HN 0.777 nan 8.240 nan 0.000 0.520 188 K N 0.383 120.782 120.400 -0.002 0.000 2.063 188 K HA -0.149 4.171 4.320 0.001 0.000 0.208 188 K C 2.202 178.794 176.600 -0.014 0.000 1.048 188 K CA 1.797 58.080 56.287 -0.007 0.000 0.928 188 K CB -0.166 32.330 32.500 -0.007 0.000 0.713 188 K HN 0.639 nan 8.250 nan 0.000 0.442 189 E N 0.882 121.075 120.200 -0.013 0.000 2.085 189 E HA -0.188 4.162 4.350 0.001 0.000 0.194 189 E C 1.610 178.196 176.600 -0.022 0.000 0.994 189 E CA 1.309 57.699 56.400 -0.017 0.000 0.801 189 E CB -0.069 29.623 29.700 -0.014 0.000 0.743 189 E HN 0.339 nan 8.360 nan 0.000 0.453 190 E N -0.091 120.095 120.200 -0.023 0.000 2.265 190 E HA -0.109 4.242 4.350 0.001 0.000 0.196 190 E C 1.464 178.036 176.600 -0.047 0.000 0.996 190 E CA 1.017 57.398 56.400 -0.033 0.000 0.832 190 E CB -0.137 29.544 29.700 -0.031 0.000 0.756 190 E HN 0.500 nan 8.360 nan 0.000 0.491 191 I N -2.220 118.323 120.570 -0.043 0.000 3.927 191 I HA 0.174 4.344 4.170 0.001 0.000 0.332 191 I C 1.590 177.679 176.117 -0.047 0.000 1.485 191 I CA -0.161 61.105 61.300 -0.056 0.000 1.131 191 I CB 0.524 38.490 38.000 -0.056 0.000 1.092 191 I HN -0.132 nan 8.210 nan 0.000 0.410 192 S N 0.673 116.351 115.700 -0.038 0.000 2.442 192 S HA -0.149 4.321 4.470 0.001 0.000 0.236 192 S C 1.562 176.140 174.600 -0.037 0.000 1.007 192 S CA 1.441 59.621 58.200 -0.033 0.000 0.965 192 S CB -0.675 62.509 63.200 -0.026 0.000 0.773 192 S HN 0.590 nan 8.310 nan 0.000 0.504 193 N N 0.707 119.382 118.700 -0.041 0.000 2.383 193 N HA 0.264 5.004 4.740 0.001 0.000 0.192 193 N C -0.179 175.300 175.510 -0.050 0.000 1.141 193 N CA -0.141 52.884 53.050 -0.042 0.000 0.851 193 N CB -0.506 37.957 38.487 -0.040 0.000 0.976 193 N HN 0.457 nan 8.380 nan 0.000 0.465 194 L N 1.641 122.831 121.223 -0.055 0.000 2.514 194 L HA 0.130 4.470 4.340 0.001 0.000 0.280 194 L C -1.556 175.282 176.870 -0.054 0.000 1.223 194 L CA -1.383 53.421 54.840 -0.059 0.000 0.864 194 L CB -0.019 42.005 42.059 -0.059 0.000 1.118 194 L HN 0.113 nan 8.230 nan 0.000 0.494 195 P HA -0.002 nan 4.420 nan 0.000 0.266 195 P C 0.589 177.863 177.300 -0.044 0.000 1.195 195 P CA -0.019 63.048 63.100 -0.054 0.000 0.768 195 P CB 0.658 32.316 31.700 -0.069 0.000 0.838 196 G N 1.837 110.612 108.800 -0.040 0.000 2.712 196 G HA2 0.003 3.963 3.960 0.001 0.000 0.212 196 G HA3 0.003 3.963 3.960 0.001 0.000 0.212 196 G C 0.238 175.119 174.900 -0.032 0.000 1.142 196 G CA 0.168 45.240 45.100 -0.046 0.000 0.789 196 G HN 0.634 nan 8.290 nan 0.000 0.535 197 K N 0.138 120.536 120.400 -0.003 0.000 2.522 197 K HA 0.442 4.762 4.320 0.001 0.000 0.275 197 K C -0.665 175.961 176.600 0.044 0.000 1.006 197 K CA -1.058 55.254 56.287 0.041 0.000 0.890 197 K CB 1.172 33.696 32.500 0.040 0.000 1.475 197 K HN 0.119 nan 8.250 nan 0.000 0.441 198 E N 1.259 121.508 120.200 0.080 0.000 2.436 198 E HA 0.004 4.354 4.350 0.001 0.000 0.262 198 E C -0.217 176.424 176.600 0.067 0.000 1.063 198 E CA -0.260 56.194 56.400 0.091 0.000 0.944 198 E CB 0.889 30.661 29.700 0.119 0.000 0.950 198 E HN 0.583 nan 8.360 nan 0.000 0.444 199 K N 1.312 121.745 120.400 0.056 0.000 2.141 199 K HA -0.063 4.257 4.320 0.001 0.000 0.202 199 K C 0.481 177.251 176.600 0.282 0.000 1.045 199 K CA 0.730 57.044 56.287 0.044 0.000 0.971 199 K CB -0.203 32.111 32.500 -0.309 0.000 0.795 199 K HN 0.693 nan 8.250 nan 0.000 0.459 200 Y N -0.080 120.317 120.300 0.162 0.000 2.750 200 Y HA -0.373 4.177 4.550 0.000 0.000 0.477 200 Y C -0.417 175.623 175.900 0.232 0.000 1.138 200 Y CA 1.518 59.711 58.100 0.154 0.000 2.829 200 Y CB -0.759 37.754 38.460 0.089 0.000 1.073 200 Y HN 0.001 nan 8.280 nan 0.000 0.590 201 I N 1.242 122.016 120.570 0.340 0.000 2.533 201 I HA 0.473 4.643 4.170 0.001 0.000 0.290 201 I C -1.222 175.116 176.117 0.369 0.000 1.056 201 I CA -0.638 60.799 61.300 0.228 0.000 1.057 201 I CB 1.744 39.848 38.000 0.173 0.000 1.240 201 I HN 0.213 nan 8.210 nan 0.000 0.423 202 F N 3.299 123.292 119.950 0.071 0.000 2.619 202 F HA 0.599 5.126 4.527 0.000 0.000 0.308 202 F C -0.557 175.275 175.800 0.053 0.000 1.097 202 F CA -1.097 56.943 58.000 0.066 0.000 0.953 202 F CB 0.862 39.899 39.000 0.063 0.000 1.287 202 F HN 0.229 nan 8.300 nan 0.000 0.446 203 E N 2.232 122.528 120.200 0.159 0.000 2.383 203 E HA 0.265 4.616 4.350 0.001 0.000 0.264 203 E C -0.870 175.761 176.600 0.051 0.000 1.050 203 E CA -0.098 56.336 56.400 0.057 0.000 0.896 203 E CB 1.056 30.807 29.700 0.085 0.000 0.982 203 E HN 0.737 nan 8.360 nan 0.000 0.424 204 N N 0.915 119.605 118.700 -0.017 0.000 2.710 204 N HA -0.006 4.735 4.740 0.001 0.000 0.257 204 N C -1.232 174.274 175.510 -0.006 0.000 1.327 204 N CA -0.523 52.528 53.050 0.001 0.000 0.861 204 N CB 2.284 40.730 38.487 -0.068 0.000 1.532 204 N HN 0.366 nan 8.380 nan 0.000 0.499 205 Q N 1.546 121.352 119.800 0.010 0.000 2.361 205 Q HA 0.173 4.513 4.340 0.001 0.000 0.276 205 Q C -0.180 175.811 176.000 -0.014 0.000 1.022 205 Q CA -0.050 55.755 55.803 0.002 0.000 0.898 205 Q CB 0.613 29.356 28.738 0.008 0.000 1.246 205 Q HN 0.462 nan 8.270 nan 0.000 0.410 206 L N 6.179 127.394 121.223 -0.014 0.000 2.593 206 L HA -0.020 4.321 4.340 0.001 0.000 0.287 206 L C -1.656 175.200 176.870 -0.024 0.000 1.243 206 L CA -0.850 53.977 54.840 -0.021 0.000 0.890 206 L CB -0.208 41.842 42.059 -0.015 0.000 1.134 206 L HN 0.688 nan 8.230 nan 0.000 0.502 207 P HA 0.152 nan 4.420 nan 0.000 0.277 207 P C -0.049 177.233 177.300 -0.030 0.000 1.271 207 P CA -0.457 62.623 63.100 -0.034 0.000 0.795 207 P CB 0.525 32.198 31.700 -0.045 0.000 1.101 208 G N -0.247 108.535 108.800 -0.031 0.000 2.516 208 G HA2 0.224 4.184 3.960 0.001 0.000 0.276 208 G HA3 0.224 4.184 3.960 0.001 0.000 0.276 208 G C -0.258 174.621 174.900 -0.036 0.000 1.390 208 G CA -0.467 44.615 45.100 -0.030 0.000 1.050 208 G HN 0.505 nan 8.290 nan 0.000 0.519 209 S N -0.688 114.991 115.700 -0.035 0.000 2.563 209 S HA -0.024 4.446 4.470 0.001 0.000 0.284 209 S C 1.544 176.114 174.600 -0.050 0.000 1.331 209 S CA -0.576 57.599 58.200 -0.040 0.000 1.047 209 S CB 1.131 64.310 63.200 -0.036 0.000 0.859 209 S HN 0.532 nan 8.310 nan 0.000 0.514 210 L N 4.395 125.583 121.223 -0.059 0.000 2.042 210 L HA -0.185 4.156 4.340 0.001 0.000 0.210 210 L C 2.318 179.145 176.870 -0.072 0.000 1.076 210 L CA 1.957 56.752 54.840 -0.074 0.000 0.749 210 L CB -0.812 41.196 42.059 -0.086 0.000 0.893 210 L HN 0.845 nan 8.230 nan 0.000 0.432 211 K N -1.659 118.705 120.400 -0.060 0.000 2.152 211 K HA -0.195 4.126 4.320 0.001 0.000 0.206 211 K C 1.382 177.953 176.600 -0.047 0.000 1.048 211 K CA 1.813 58.068 56.287 -0.053 0.000 0.933 211 K CB -0.632 31.842 32.500 -0.043 0.000 0.721 211 K HN 0.297 nan 8.250 nan 0.000 0.447 212 D N 0.925 121.299 120.400 -0.044 0.000 2.347 212 D HA -0.073 4.567 4.640 0.001 0.000 0.215 212 D C 0.799 177.075 176.300 -0.041 0.000 0.976 212 D CA 0.810 54.787 54.000 -0.038 0.000 0.884 212 D CB 0.038 40.819 40.800 -0.032 0.000 0.915 212 D HN 0.300 nan 8.370 nan 0.000 0.526 213 D N -0.301 120.068 120.400 -0.052 0.000 2.366 213 D HA 0.025 4.665 4.640 0.001 0.000 0.205 213 D C 0.559 176.823 176.300 -0.061 0.000 1.022 213 D CA -0.173 53.794 54.000 -0.056 0.000 0.868 213 D CB 0.558 41.317 40.800 -0.067 0.000 0.953 213 D HN 0.061 nan 8.370 nan 0.000 0.514 214 I N 1.988 122.519 120.570 -0.066 0.000 2.662 214 I HA -0.061 4.109 4.170 0.001 0.000 0.285 214 I C 0.359 176.448 176.117 -0.046 0.000 1.161 214 I CA -0.006 61.252 61.300 -0.069 0.000 1.415 214 I CB -0.087 37.873 38.000 -0.068 0.000 1.385 214 I HN -0.291 nan 8.210 nan 0.000 0.552 215 V N 7.360 127.250 119.914 -0.041 0.000 2.383 215 V HA 0.223 4.343 4.120 0.001 0.000 0.275 215 V C 0.518 176.604 176.094 -0.013 0.000 1.036 215 V CA -0.851 61.434 62.300 -0.025 0.000 0.889 215 V CB 1.236 33.045 31.823 -0.023 0.000 0.985 215 V HN 0.590 nan 8.190 nan 0.000 0.459 216 E N 2.895 123.089 120.200 -0.011 0.000 2.349 216 E HA 0.671 5.021 4.350 0.001 0.000 0.265 216 E C 0.324 176.924 176.600 0.000 0.000 1.064 216 E CA 0.030 56.428 56.400 -0.003 0.000 0.886 216 E CB 2.020 31.717 29.700 -0.006 0.000 1.036 216 E HN 0.867 nan 8.360 nan 0.000 0.413 217 G N 0.960 109.763 108.800 0.005 0.000 2.682 217 G HA2 0.396 4.357 3.960 0.001 0.000 0.290 217 G HA3 0.396 4.357 3.960 0.001 0.000 0.290 217 G C -2.152 172.752 174.900 0.007 0.000 1.425 217 G CA -0.859 44.245 45.100 0.006 0.000 0.807 217 G HN 0.322 nan 8.290 nan 0.000 0.482 218 P HA 0.057 nan 4.420 nan 0.000 0.241 218 P C 0.443 177.747 177.300 0.007 0.000 1.191 218 P CA 0.536 63.639 63.100 0.005 0.000 0.771 218 P CB 0.332 32.034 31.700 0.003 0.000 0.929 219 N N -0.452 118.254 118.700 0.011 0.000 2.236 219 N HA 0.314 5.054 4.740 0.001 0.000 0.196 219 N C 0.730 176.252 175.510 0.019 0.000 1.114 219 N CA 0.691 53.749 53.050 0.014 0.000 0.859 219 N CB 0.616 39.112 38.487 0.016 0.000 0.982 219 N HN 0.161 nan 8.380 nan 0.000 0.493 220 G N -0.241 108.571 108.800 0.020 0.000 2.710 220 G HA2 0.033 3.994 3.960 0.001 0.000 0.668 220 G HA3 0.033 3.994 3.960 0.001 0.000 0.668 220 G C -0.543 174.379 174.900 0.036 0.000 1.320 220 G CA -0.443 44.669 45.100 0.020 0.000 0.860 220 G HN 0.314 nan 8.290 nan 0.000 0.538 221 E N -0.766 119.453 120.200 0.032 0.000 2.343 221 E HA 0.726 5.076 4.350 0.001 0.000 0.269 221 E C 1.174 177.809 176.600 0.058 0.000 1.047 221 E CA -0.027 56.406 56.400 0.054 0.000 0.874 221 E CB 1.062 30.784 29.700 0.036 0.000 1.033 221 E HN 2.272 nan 8.360 nan 0.000 0.409 222 V N -0.107 119.877 119.914 0.116 0.000 2.740 222 V HA 0.267 4.387 4.120 0.001 0.000 0.303 222 V C -1.286 174.785 176.094 -0.038 0.000 1.054 222 V CA -0.627 61.735 62.300 0.103 0.000 1.106 222 V CB 0.917 32.886 31.823 0.242 0.000 0.957 222 V HN 0.752 nan 8.190 nan 0.000 0.486 223 P HA 0.018 nan 4.420 nan 0.000 0.219 223 P C -0.319 176.501 177.300 -0.801 0.000 1.150 223 P CA 1.277 64.135 63.100 -0.403 0.000 0.814 223 P CB -0.011 31.494 31.700 -0.324 0.000 0.787 224 Y N -0.361 119.832 120.300 -0.179 0.000 2.457 224 Y HA 0.423 4.974 4.550 0.001 0.000 0.343 224 Y C -2.275 173.316 175.900 -0.516 0.000 0.994 224 Y CA -2.993 54.951 58.100 -0.260 0.000 1.031 224 Y CB 1.435 39.735 38.460 -0.267 0.000 1.246 224 Y HN -0.175 nan 8.280 nan 0.000 0.449 225 P HA 0.177 nan 4.420 nan 0.000 0.274 225 P C -0.290 176.698 177.300 -0.520 0.000 1.237 225 P CA -0.124 62.716 63.100 -0.433 0.000 0.793 225 P CB 1.039 32.772 31.700 0.056 0.000 0.977 226 F N -0.631 118.940 119.950 -0.633 0.000 2.695 226 F HA 0.115 4.642 4.527 0.000 0.000 0.303 226 F C 1.494 177.519 175.800 0.375 0.000 1.091 226 F CA 0.214 58.195 58.000 -0.032 0.000 1.300 226 F CB -0.083 38.858 39.000 -0.098 0.000 1.071 226 F HN 0.231 nan 8.300 nan 0.000 0.578 227 T N -3.158 111.660 114.554 0.441 0.000 2.924 227 T HA 0.579 4.930 4.350 0.001 0.000 0.291 227 T C -1.515 173.144 174.700 -0.068 0.000 1.045 227 T CA -0.753 61.525 62.100 0.296 0.000 1.015 227 T CB 2.458 71.540 68.868 0.357 0.000 1.103 227 T HN -0.008 nan 8.240 nan 0.000 0.496 228 Y N 0.803 120.778 120.300 -0.542 0.000 2.433 228 Y HA 0.506 5.057 4.550 0.001 0.000 0.337 228 Y C -0.755 174.919 175.900 -0.375 0.000 1.026 228 Y CA -1.218 56.467 58.100 -0.691 0.000 1.037 228 Y CB 1.746 39.296 38.460 -1.515 0.000 1.245 228 Y HN 0.625 nan 8.280 nan 0.000 0.443 229 R N 6.881 126.973 120.500 -0.679 0.000 2.870 229 R HA 0.138 4.479 4.340 0.001 0.000 0.254 229 R C 0.705 176.748 176.300 -0.430 0.000 1.392 229 R CA -0.332 55.505 56.100 -0.438 0.000 1.322 229 R CB 0.057 30.159 30.300 -0.330 0.000 1.205 229 R HN 0.859 nan 8.270 nan 0.000 0.597 230 L N 2.406 123.518 121.223 -0.185 0.000 2.017 230 L HA -0.091 4.250 4.340 0.001 0.000 0.208 230 L C 1.556 178.372 176.870 -0.091 0.000 1.073 230 L CA 1.876 56.733 54.840 0.028 0.000 0.745 230 L CB -0.178 41.969 42.059 0.147 0.000 0.894 230 L HN 0.536 nan 8.230 nan 0.000 0.432 231 L N -0.922 120.167 121.223 -0.223 0.000 2.552 231 L HA -0.038 4.302 4.340 0.001 0.000 0.227 231 L C 1.841 178.641 176.870 -0.117 0.000 1.146 231 L CA 0.380 55.002 54.840 -0.364 0.000 0.858 231 L CB -0.415 41.443 42.059 -0.334 0.000 0.969 231 L HN 0.375 nan 8.230 nan 0.000 0.451 232 E N -0.678 119.463 120.200 -0.098 0.000 2.478 232 E HA -0.012 4.338 4.350 0.001 0.000 0.194 232 E C 0.337 176.936 176.600 -0.002 0.000 1.045 232 E CA -0.076 56.289 56.400 -0.057 0.000 0.868 232 E CB 0.364 29.993 29.700 -0.119 0.000 0.885 232 E HN 0.408 nan 8.360 nan 0.000 0.505 233 Q N 0.911 120.749 119.800 0.062 0.000 2.312 233 Q HA 0.153 4.493 4.340 0.001 0.000 0.236 233 Q C -0.202 175.897 176.000 0.165 0.000 0.965 233 Q CA -0.108 55.762 55.803 0.112 0.000 0.894 233 Q CB 0.697 29.543 28.738 0.180 0.000 1.225 233 Q HN -0.056 nan 8.270 nan 0.000 0.478 234 E N 3.140 123.386 120.200 0.075 0.000 2.265 234 E HA 0.153 4.504 4.350 0.001 0.000 0.272 234 E C -2.119 174.428 176.600 -0.089 0.000 1.067 234 E CA -1.240 55.165 56.400 0.009 0.000 0.900 234 E CB 0.382 30.077 29.700 -0.008 0.000 1.017 234 E HN 0.238 nan 8.360 nan 0.000 0.431 235 P HA 0.192 nan 4.420 nan 0.000 0.276 235 P C -0.372 176.749 177.300 -0.299 0.000 1.252 235 P CA -0.376 62.391 63.100 -0.555 0.000 0.802 235 P CB 0.739 31.748 31.700 -1.151 0.000 1.035 236 I N 1.149 121.560 120.570 -0.266 0.000 2.505 236 I HA 0.067 4.237 4.170 0.001 0.000 0.287 236 I C 1.002 177.022 176.117 -0.161 0.000 1.104 236 I CA 0.438 61.638 61.300 -0.166 0.000 1.387 236 I CB -0.161 37.756 38.000 -0.137 0.000 1.404 236 I HN 0.153 nan 8.210 nan 0.000 0.528 237 E N 6.023 126.162 120.200 -0.102 0.000 2.151 237 E HA 0.448 4.798 4.350 0.001 0.000 0.275 237 E C -0.703 175.892 176.600 -0.008 0.000 0.936 237 E CA -0.472 55.886 56.400 -0.071 0.000 0.777 237 E CB 1.841 31.504 29.700 -0.062 0.000 1.108 237 E HN 0.698 nan 8.360 nan 0.000 0.401 238 S N 1.235 116.937 115.700 0.004 0.000 2.810 238 S HA 0.228 4.698 4.470 0.001 0.000 0.315 238 S C 0.960 175.556 174.600 -0.006 0.000 1.138 238 S CA -0.900 57.324 58.200 0.038 0.000 0.889 238 S CB 1.653 64.918 63.200 0.109 0.000 1.236 238 S HN 0.646 nan 8.310 nan 0.000 0.548 239 E N 0.382 120.558 120.200 -0.040 0.000 2.118 239 E HA -0.072 4.278 4.350 0.001 0.000 0.195 239 E C 1.499 178.094 176.600 -0.008 0.000 0.992 239 E CA 1.400 57.775 56.400 -0.042 0.000 0.804 239 E CB -0.724 28.929 29.700 -0.078 0.000 0.741 239 E HN 0.836 nan 8.360 nan 0.000 0.458 240 G N -0.889 107.916 108.800 0.010 0.000 3.126 240 G HA2 0.445 4.406 3.960 0.001 0.000 0.224 240 G HA3 0.445 4.406 3.960 0.001 0.000 0.224 240 G C 0.258 175.182 174.900 0.040 0.000 1.142 240 G CA 0.239 45.358 45.100 0.032 0.000 0.759 240 G HN 0.494 nan 8.290 nan 0.000 0.550 241 G N -0.454 108.360 108.800 0.023 0.000 2.333 241 G HA2 0.441 4.402 3.960 0.001 0.000 0.288 241 G HA3 0.441 4.402 3.960 0.001 0.000 0.288 241 G C -1.866 173.022 174.900 -0.020 0.000 1.286 241 G CA -0.956 44.154 45.100 0.017 0.000 0.865 241 G HN 0.214 nan 8.290 nan 0.000 0.506 242 K N -0.903 119.471 120.400 -0.043 0.000 2.469 242 K HA 0.701 5.021 4.320 0.001 0.000 0.254 242 K C -1.388 175.116 176.600 -0.160 0.000 0.939 242 K CA -0.814 55.393 56.287 -0.134 0.000 0.812 242 K CB 3.140 35.542 32.500 -0.162 0.000 1.301 242 K HN 0.394 nan 8.250 nan 0.000 0.433 243 V N 2.722 122.480 119.914 -0.261 0.000 2.531 243 V HA 0.380 4.500 4.120 0.001 0.000 0.301 243 V C -1.556 174.360 176.094 -0.297 0.000 1.034 243 V CA -0.920 61.253 62.300 -0.212 0.000 0.865 243 V CB 0.995 32.707 31.823 -0.184 0.000 0.995 243 V HN 0.610 nan 8.190 nan 0.000 0.424 244 Y N 4.719 124.956 120.300 -0.104 0.000 2.334 244 Y HA 0.667 5.217 4.550 0.000 0.000 0.336 244 Y C 0.093 175.943 175.900 -0.083 0.000 0.960 244 Y CA -0.736 57.331 58.100 -0.056 0.000 1.164 244 Y CB 1.470 39.935 38.460 0.009 0.000 1.155 244 Y HN 0.461 nan 8.280 nan 0.000 0.478 245 I N 3.287 123.871 120.570 0.023 0.000 2.377 245 I HA 0.714 4.884 4.170 0.001 0.000 0.293 245 I C -0.297 175.840 176.117 0.034 0.000 0.987 245 I CA -0.862 60.389 61.300 -0.082 0.000 1.185 245 I CB 1.591 39.417 38.000 -0.290 0.000 1.341 245 I HN 0.694 nan 8.210 nan 0.000 0.455 246 A N 5.248 128.097 122.820 0.049 0.000 2.340 246 A HA 0.715 5.035 4.320 0.001 0.000 0.297 246 A C -1.177 176.430 177.584 0.038 0.000 1.195 246 A CA -0.499 51.538 52.037 0.000 0.000 0.769 246 A CB 0.690 19.723 19.000 0.056 0.000 1.163 246 A HN 0.753 nan 8.150 nan 0.000 0.472 247 D N 0.518 120.902 120.400 -0.027 0.000 2.781 247 D HA 0.365 5.006 4.640 0.001 0.000 0.295 247 D C 1.021 177.252 176.300 -0.115 0.000 1.143 247 D CA 0.251 54.225 54.000 -0.043 0.000 1.076 247 D CB 0.231 41.036 40.800 0.009 0.000 1.444 247 D HN 0.375 nan 8.370 nan 0.000 0.567 248 S N -1.560 114.052 115.700 -0.147 0.000 2.507 248 S HA -0.160 4.310 4.470 0.001 0.000 0.235 248 S C 1.659 176.171 174.600 -0.145 0.000 0.988 248 S CA 1.656 59.734 58.200 -0.205 0.000 0.944 248 S CB -1.330 61.746 63.200 -0.206 0.000 0.762 248 S HN 0.706 nan 8.310 nan 0.000 0.526 249 T N 0.302 114.808 114.554 -0.081 0.000 2.985 249 T HA -0.022 4.328 4.350 0.001 0.000 0.266 249 T C 1.571 176.250 174.700 -0.034 0.000 1.076 249 T CA 1.132 63.200 62.100 -0.053 0.000 1.135 249 T CB -0.445 68.410 68.868 -0.021 0.000 0.890 249 T HN 0.662 nan 8.240 nan 0.000 0.480 250 N N -0.088 118.589 118.700 -0.038 0.000 2.612 250 N HA 0.115 4.856 4.740 0.001 0.000 0.224 250 N C 0.079 175.593 175.510 0.005 0.000 1.051 250 N CA -0.321 52.738 53.050 0.015 0.000 0.889 250 N CB -0.451 38.074 38.487 0.063 0.000 1.449 250 N HN 0.345 nan 8.380 nan 0.000 0.442 251 F N 3.576 123.266 119.950 -0.432 0.000 2.451 251 F HA 0.447 4.975 4.527 0.001 0.000 0.356 251 F C 0.948 176.573 175.800 -0.292 0.000 1.178 251 F CA -1.395 56.322 58.000 -0.473 0.000 1.210 251 F CB 0.220 38.773 39.000 -0.745 0.000 1.504 251 F HN -0.159 nan 8.300 nan 0.000 0.598 252 K N 2.791 123.155 120.400 -0.060 0.000 2.103 252 K HA -0.104 4.217 4.320 0.001 0.000 0.207 252 K C 2.124 178.425 176.600 -0.499 0.000 1.048 252 K CA 1.661 57.750 56.287 -0.329 0.000 0.930 252 K CB -0.780 31.416 32.500 -0.506 0.000 0.716 252 K HN 0.549 nan 8.250 nan 0.000 0.444 253 V N -1.435 118.163 119.914 -0.527 0.000 2.970 253 V HA 0.015 4.136 4.120 0.001 0.000 0.260 253 V C 1.469 177.076 176.094 -0.812 0.000 1.100 253 V CA 1.049 63.035 62.300 -0.522 0.000 1.122 253 V CB -0.432 31.167 31.823 -0.373 0.000 0.721 253 V HN 0.045 nan 8.190 nan 0.000 0.483 254 S N 1.041 116.011 115.700 -1.217 0.000 4.085 254 S HA 0.146 4.616 4.470 0.001 0.000 0.189 254 S C 1.390 175.428 174.600 -0.937 0.000 1.392 254 S CA -0.403 56.816 58.200 -1.635 0.000 0.972 254 S CB -0.622 61.882 63.200 -1.159 0.000 1.482 254 S HN 0.518 nan 8.310 nan 0.000 0.446 255 K N 0.861 120.835 120.400 -0.710 0.000 2.217 255 K HA -0.020 4.300 4.320 0.001 0.000 0.202 255 K C 2.011 178.523 176.600 -0.147 0.000 1.051 255 K CA 1.427 57.542 56.287 -0.287 0.000 0.952 255 K CB -0.610 31.814 32.500 -0.128 0.000 0.736 255 K HN 0.717 nan 8.250 nan 0.000 0.453 256 T N -2.219 112.298 114.554 -0.061 0.000 3.054 256 T HA 0.266 4.616 4.350 0.001 0.000 0.255 256 T C 0.543 175.259 174.700 0.027 0.000 1.035 256 T CA -0.306 61.827 62.100 0.056 0.000 0.941 256 T CB 0.299 69.266 68.868 0.166 0.000 1.026 256 T HN -0.187 nan 8.240 nan 0.000 0.533 257 I N 1.982 122.530 120.570 -0.036 0.000 2.478 257 I HA 0.688 4.858 4.170 0.001 0.000 0.287 257 I C -0.470 175.545 176.117 -0.169 0.000 1.042 257 I CA -1.266 59.966 61.300 -0.113 0.000 1.067 257 I CB 1.279 39.204 38.000 -0.124 0.000 1.233 257 I HN 0.236 nan 8.210 nan 0.000 0.431 258 A N 5.135 127.885 122.820 -0.117 0.000 2.337 258 A HA 0.893 5.214 4.320 0.001 0.000 0.329 258 A C -0.185 177.417 177.584 0.031 0.000 1.146 258 A CA -0.395 51.634 52.037 -0.013 0.000 0.800 258 A CB 1.356 20.365 19.000 0.014 0.000 1.220 258 A HN 0.780 nan 8.150 nan 0.000 0.472 259 S N 0.111 115.849 115.700 0.062 0.000 2.564 259 S HA 0.885 5.355 4.470 0.001 0.000 0.274 259 S C -0.717 173.934 174.600 0.086 0.000 1.124 259 S CA -0.123 58.086 58.200 0.016 0.000 0.869 259 S CB 1.763 64.881 63.200 -0.137 0.000 1.105 259 S HN 2.240 nan 8.310 nan 0.000 0.472 260 A N 1.287 124.145 122.820 0.064 0.000 2.427 260 A HA 0.735 5.055 4.320 0.001 0.000 0.298 260 A C -1.356 176.203 177.584 -0.042 0.000 1.036 260 A CA -0.638 51.378 52.037 -0.035 0.000 0.701 260 A CB 1.360 20.259 19.000 -0.168 0.000 1.250 260 A HN 1.192 nan 8.150 nan 0.000 0.412 261 L N 3.425 124.636 121.223 -0.020 0.000 2.264 261 L HA 0.694 5.034 4.340 0.001 0.000 0.289 261 L C -0.913 175.891 176.870 -0.111 0.000 1.044 261 L CA -0.130 54.648 54.840 -0.103 0.000 0.807 261 L CB 1.419 43.435 42.059 -0.073 0.000 1.192 261 L HN 0.448 nan 8.230 nan 0.000 0.425 262 V N 3.862 123.545 119.914 -0.384 0.000 2.459 262 V HA 0.575 4.695 4.120 0.001 0.000 0.295 262 V C 0.010 175.901 176.094 -0.338 0.000 1.029 262 V CA -0.494 61.529 62.300 -0.462 0.000 0.874 262 V CB 1.727 32.977 31.823 -0.955 0.000 0.985 262 V HN 0.826 nan 8.190 nan 0.000 0.438 263 T N 4.032 118.519 114.554 -0.111 0.000 2.792 263 T HA 0.618 4.969 4.350 0.001 0.000 0.280 263 T C -0.539 174.180 174.700 0.032 0.000 0.990 263 T CA -0.425 61.672 62.100 -0.005 0.000 0.960 263 T CB 1.647 70.556 68.868 0.068 0.000 0.939 263 T HN 0.368 nan 8.240 nan 0.000 0.439 264 V N 3.609 123.582 119.914 0.097 0.000 2.407 264 V HA 0.338 4.459 4.120 0.001 0.000 0.291 264 V C 0.165 176.332 176.094 0.122 0.000 1.018 264 V CA -1.053 61.327 62.300 0.133 0.000 0.842 264 V CB 1.561 33.522 31.823 0.229 0.000 0.996 264 V HN 0.763 nan 8.190 nan 0.000 0.426 265 E N 4.943 125.199 120.200 0.093 0.000 2.422 265 E HA 0.186 4.536 4.350 0.001 0.000 0.260 265 E C -2.400 174.252 176.600 0.088 0.000 1.108 265 E CA -1.972 54.476 56.400 0.081 0.000 0.943 265 E CB 0.369 30.105 29.700 0.060 0.000 0.961 265 E HN 0.383 nan 8.360 nan 0.000 0.443 266 P HA 0.009 nan 4.420 nan 0.000 0.265 266 P C 0.551 177.889 177.300 0.064 0.000 1.193 266 P CA 1.064 64.207 63.100 0.073 0.000 0.765 266 P CB 0.368 32.104 31.700 0.060 0.000 0.823 267 G N 1.189 110.029 108.800 0.067 0.000 2.162 267 G HA2 -0.099 3.861 3.960 0.001 0.000 0.260 267 G HA3 -0.099 3.861 3.960 0.001 0.000 0.260 267 G C 0.325 175.264 174.900 0.064 0.000 0.976 267 G CA 0.101 45.236 45.100 0.058 0.000 0.655 267 G HN 0.864 nan 8.290 nan 0.000 0.533 268 A N -0.435 122.435 122.820 0.084 0.000 2.309 268 A HA 1.078 5.398 4.320 0.001 0.000 0.317 268 A C -0.041 177.624 177.584 0.136 0.000 1.134 268 A CA -0.046 52.047 52.037 0.095 0.000 0.866 268 A CB 1.194 20.246 19.000 0.088 0.000 1.329 268 A HN 1.762 nan 8.150 nan 0.000 0.477 269 M N -0.547 119.144 119.600 0.152 0.000 2.413 269 M HA 0.675 5.155 4.480 0.001 0.000 0.287 269 M C -0.741 175.699 176.300 0.233 0.000 1.186 269 M CA -0.742 54.688 55.300 0.218 0.000 0.927 269 M CB 1.815 34.542 32.600 0.212 0.000 1.715 269 M HN 0.535 nan 8.290 nan 0.000 0.478 270 R N 2.837 123.528 120.500 0.318 0.000 2.370 270 R HA 0.184 4.524 4.340 0.001 0.000 0.309 270 R C -0.238 176.265 176.300 0.339 0.000 1.059 270 R CA 0.246 56.536 56.100 0.317 0.000 0.981 270 R CB 0.395 30.979 30.300 0.473 0.000 0.972 270 R HN 0.831 nan 8.270 nan 0.000 0.437 271 E N 3.923 124.271 120.200 0.246 0.000 2.425 271 E HA -0.030 4.320 4.350 0.001 0.000 0.258 271 E C -0.607 176.211 176.600 0.364 0.000 1.151 271 E CA -0.510 56.036 56.400 0.243 0.000 0.958 271 E CB 0.479 30.274 29.700 0.158 0.000 0.968 271 E HN 0.514 nan 8.360 nan 0.000 0.451 272 L N 3.392 124.785 121.223 0.282 0.000 2.584 272 L HA 0.065 4.406 4.340 0.001 0.000 0.272 272 L C 0.421 177.442 176.870 0.253 0.000 1.195 272 L CA 0.489 55.488 54.840 0.266 0.000 0.920 272 L CB -0.578 41.611 42.059 0.218 0.000 1.173 272 L HN 0.623 nan 8.230 nan 0.000 0.489 273 H N 2.179 121.255 119.070 0.010 0.000 2.948 273 H HA 0.473 5.030 4.556 0.001 0.000 0.315 273 H C -1.583 173.709 175.328 -0.059 0.000 1.360 273 H CA -1.161 54.817 56.048 -0.116 0.000 1.125 273 H CB 1.110 30.725 29.762 -0.245 0.000 1.844 273 H HN 0.588 nan 8.280 nan 0.000 0.529 274 W N 0.226 121.364 121.300 -0.270 0.000 3.047 274 W HA 0.602 5.263 4.660 0.000 0.000 0.341 274 W C -1.698 174.605 176.519 -0.359 0.000 1.225 274 W CA -1.033 56.158 57.345 -0.256 0.000 1.150 274 W CB 0.970 30.403 29.460 -0.046 0.000 1.470 274 W HN 0.498 nan 8.180 nan 0.000 0.578 275 H N 1.795 121.093 119.070 0.380 0.000 2.541 275 H HA 0.231 4.787 4.556 0.000 0.000 0.316 275 H C -1.810 173.715 175.328 0.328 0.000 1.043 275 H CA -1.933 54.194 56.048 0.132 0.000 1.232 275 H CB 1.919 31.728 29.762 0.079 0.000 1.406 275 H HN 0.238 nan 8.280 nan 0.000 0.469 276 P HA -0.069 nan 4.420 nan 0.000 0.249 276 P C 0.690 178.236 177.300 0.410 0.000 1.229 276 P CA 0.521 63.852 63.100 0.385 0.000 0.788 276 P CB 0.580 32.382 31.700 0.169 0.000 1.072 277 N N -1.132 117.654 118.700 0.143 0.000 2.571 277 N HA 0.060 4.800 4.740 0.001 0.000 0.195 277 N C 0.516 175.632 175.510 -0.656 0.000 1.040 277 N CA 0.672 53.619 53.050 -0.173 0.000 0.890 277 N CB -0.086 38.220 38.487 -0.302 0.000 1.233 277 N HN -0.032 nan 8.380 nan 0.000 0.435 278 T N -0.999 113.263 114.554 -0.487 0.000 0.000 278 T HA 0.183 4.534 4.350 0.001 0.000 0.000 278 T C -1.852 172.756 174.700 -0.154 0.000 0.000 278 T CA -0.673 61.030 62.100 -0.661 0.000 0.000 278 T CB 0.268 68.894 68.868 -0.404 0.000 0.000 278 T HN 0.193 nan 8.240 nan 0.000 0.000 279 H N 1.573 120.647 119.070 0.007 0.000 2.871 279 H HA 0.250 4.806 4.556 0.000 0.000 0.355 279 H C 0.272 175.450 175.328 -0.249 0.000 1.092 279 H CA 0.239 56.239 56.048 -0.080 0.000 1.420 279 H CB 0.515 30.209 29.762 -0.112 0.000 1.400 279 H HN 0.547 nan 8.280 nan 0.000 0.604 280 E N 2.357 122.336 120.200 -0.368 0.000 2.175 280 E HA 0.167 4.517 4.350 0.001 0.000 0.278 280 E C -1.188 174.976 176.600 -0.727 0.000 0.969 280 E CA -0.776 55.193 56.400 -0.718 0.000 0.796 280 E CB 1.056 30.481 29.700 -0.458 0.000 1.104 280 E HN 0.530 nan 8.360 nan 0.000 0.395 281 W N 4.128 125.001 121.300 -0.713 0.000 2.573 281 W HA 0.293 4.952 4.660 -0.002 0.000 0.326 281 W C -1.019 175.319 176.519 -0.302 0.000 1.049 281 W CA -0.372 56.771 57.345 -0.337 0.000 1.220 281 W CB 1.287 30.669 29.460 -0.131 0.000 1.373 281 W HN 0.478 nan 8.180 nan 0.000 0.507 282 Q N 4.589 123.978 119.800 -0.686 0.000 2.365 282 Q HA 0.336 4.677 4.340 0.001 0.000 0.269 282 Q C -1.844 173.653 176.000 -0.839 0.000 1.061 282 Q CA -1.156 54.281 55.803 -0.610 0.000 0.816 282 Q CB 3.110 31.464 28.738 -0.640 0.000 1.325 282 Q HN 0.507 nan 8.270 nan 0.000 0.446 283 Y N 1.123 121.114 120.300 -0.515 0.000 2.361 283 Y HA 0.372 4.922 4.550 -0.000 0.000 0.337 283 Y C -1.779 173.996 175.900 -0.208 0.000 0.965 283 Y CA -1.127 56.831 58.100 -0.237 0.000 1.091 283 Y CB 1.057 39.614 38.460 0.161 0.000 1.182 283 Y HN 0.554 nan 8.280 nan 0.000 0.450 284 Y N 7.426 127.217 120.300 -0.849 0.000 2.477 284 Y HA 0.272 4.822 4.550 -0.000 0.000 0.349 284 Y C 0.981 176.445 175.900 -0.727 0.000 0.977 284 Y CA -0.151 57.627 58.100 -0.536 0.000 1.214 284 Y CB 0.521 38.803 38.460 -0.297 0.000 1.124 284 Y HN 0.666 nan 8.280 nan 0.000 0.521 285 I N 1.121 121.567 120.570 -0.207 0.000 2.277 285 I HA -0.116 4.054 4.170 0.001 0.000 0.243 285 I C 0.630 176.811 176.117 0.106 0.000 1.094 285 I CA 0.914 62.245 61.300 0.052 0.000 1.393 285 I CB 0.026 38.137 38.000 0.184 0.000 1.078 285 I HN 0.555 nan 8.210 nan 0.000 0.417 286 S N -0.741 115.034 115.700 0.125 0.000 2.570 286 S HA 0.736 5.206 4.470 0.001 0.000 0.270 286 S C -0.288 174.405 174.600 0.155 0.000 1.149 286 S CA -0.205 58.074 58.200 0.132 0.000 0.837 286 S CB 1.792 65.068 63.200 0.127 0.000 1.124 286 S HN 0.675 nan 8.310 nan 0.000 0.465 287 G N 1.110 109.985 108.800 0.126 0.000 2.660 287 G HA2 0.059 4.019 3.960 0.001 0.000 0.215 287 G HA3 0.059 4.019 3.960 0.001 0.000 0.215 287 G C -1.490 173.473 174.900 0.105 0.000 1.345 287 G CA -0.536 44.637 45.100 0.123 0.000 0.877 287 G HN 0.902 nan 8.290 nan 0.000 0.549 288 K N -0.270 120.187 120.400 0.096 0.000 2.482 288 K HA 0.730 5.051 4.320 0.001 0.000 0.251 288 K C -0.111 176.526 176.600 0.062 0.000 0.936 288 K CA -0.088 56.225 56.287 0.044 0.000 0.791 288 K CB 2.201 34.718 32.500 0.029 0.000 1.213 288 K HN 1.360 nan 8.250 nan 0.000 0.428 289 A N 2.402 125.227 122.820 0.008 0.000 2.527 289 A HA 0.791 5.111 4.320 0.001 0.000 0.293 289 A C -1.215 176.397 177.584 0.047 0.000 1.117 289 A CA -0.950 51.120 52.037 0.054 0.000 0.723 289 A CB 1.450 20.485 19.000 0.058 0.000 1.313 289 A HN 0.877 nan 8.150 nan 0.000 0.411 290 R N 0.271 120.836 120.500 0.108 0.000 2.807 290 R HA 0.867 5.207 4.340 0.001 0.000 0.276 290 R C -1.015 175.332 176.300 0.077 0.000 0.979 290 R CA -0.701 55.464 56.100 0.108 0.000 0.928 290 R CB 1.743 32.104 30.300 0.101 0.000 1.191 290 R HN 0.831 nan 8.270 nan 0.000 0.471 291 M N 1.779 121.397 119.600 0.029 0.000 2.324 291 M HA 0.353 4.834 4.480 0.001 0.000 0.288 291 M C -1.643 174.565 176.300 -0.153 0.000 1.097 291 M CA -0.299 54.847 55.300 -0.255 0.000 0.928 291 M CB 3.004 35.600 32.600 -0.006 0.000 1.648 291 M HN 0.792 nan 8.290 nan 0.000 0.460 292 T N 3.792 118.091 114.554 -0.426 0.000 2.767 292 T HA 0.500 4.851 4.350 0.001 0.000 0.284 292 T C -0.621 174.163 174.700 0.140 0.000 0.973 292 T CA -0.484 61.637 62.100 0.034 0.000 0.996 292 T CB 1.183 70.233 68.868 0.303 0.000 0.927 292 T HN 0.488 nan 8.240 nan 0.000 0.456 293 V N 4.760 124.825 119.914 0.251 0.000 2.350 293 V HA 0.361 4.481 4.120 0.001 0.000 0.276 293 V C -0.417 175.855 176.094 0.298 0.000 1.028 293 V CA -0.852 61.608 62.300 0.266 0.000 0.860 293 V CB 0.400 32.380 31.823 0.261 0.000 0.990 293 V HN 0.806 nan 8.190 nan 0.000 0.453 294 F N 5.271 125.321 119.950 0.167 0.000 2.371 294 F HA 0.639 5.169 4.527 0.004 0.000 0.363 294 F C 0.746 176.606 175.800 0.100 0.000 1.122 294 F CA -0.762 57.322 58.000 0.139 0.000 1.129 294 F CB 1.322 40.400 39.000 0.131 0.000 1.173 294 F HN 0.494 nan 8.300 nan 0.000 0.489 295 A N 4.504 126.978 122.820 -0.577 0.000 2.387 295 A HA 0.485 4.805 4.320 0.001 0.000 0.234 295 A C 0.635 177.850 177.584 -0.615 0.000 1.253 295 A CA 0.545 52.327 52.037 -0.425 0.000 0.894 295 A CB -0.989 17.929 19.000 -0.135 0.000 0.963 295 A HN 1.662 nan 8.150 nan 0.000 0.508 296 S N -1.302 113.673 115.700 -1.207 0.000 3.656 296 S HA -0.069 4.402 4.470 0.001 0.000 0.764 296 S C -0.214 174.260 174.600 -0.211 0.000 1.134 296 S CA 0.768 58.548 58.200 -0.699 0.000 1.138 296 S CB -1.501 61.485 63.200 -0.357 0.000 0.596 296 S HN 1.716 nan 8.310 nan 0.000 0.459 297 D N 0.425 120.842 120.400 0.029 0.000 2.708 297 D HA -0.033 4.608 4.640 0.001 0.000 0.236 297 D C 1.294 177.798 176.300 0.341 0.000 1.146 297 D CA 3.287 57.381 54.000 0.157 0.000 0.662 297 D CB -1.563 39.284 40.800 0.079 0.000 1.059 297 D HN 2.454 nan 8.370 nan 0.000 0.428 298 G N 0.096 109.105 108.800 0.350 0.000 2.225 298 G HA2 -0.337 3.623 3.960 0.001 0.000 0.267 298 G HA3 -0.337 3.623 3.960 0.001 0.000 0.267 298 G C -0.018 175.077 174.900 0.325 0.000 1.024 298 G CA 0.576 45.864 45.100 0.312 0.000 0.784 298 G HN 0.716 nan 8.290 nan 0.000 0.507 299 H N 0.161 119.345 119.070 0.190 0.000 2.488 299 H HA 0.740 5.298 4.556 0.002 0.000 0.322 299 H C 0.422 175.838 175.328 0.148 0.000 1.078 299 H CA 0.429 56.561 56.048 0.140 0.000 1.260 299 H CB 1.775 31.545 29.762 0.013 0.000 1.425 299 H HN 0.798 nan 8.280 nan 0.000 0.471 300 A N 3.375 126.353 122.820 0.262 0.000 2.566 300 A HA 0.720 5.040 4.320 0.001 0.000 0.297 300 A C -1.050 176.619 177.584 0.140 0.000 1.059 300 A CA -0.768 51.426 52.037 0.263 0.000 0.691 300 A CB 1.639 20.852 19.000 0.355 0.000 1.282 300 A HN 0.690 nan 8.150 nan 0.000 0.401 301 R N 0.861 121.430 120.500 0.115 0.000 2.584 301 R HA 0.635 4.975 4.340 0.001 0.000 0.276 301 R C -1.392 174.800 176.300 -0.180 0.000 1.046 301 R CA -0.192 55.857 56.100 -0.085 0.000 0.906 301 R CB 2.002 32.214 30.300 -0.147 0.000 1.215 301 R HN 0.703 nan 8.270 nan 0.000 0.449 302 T N 4.188 118.542 114.554 -0.334 0.000 2.837 302 T HA 0.525 4.876 4.350 0.001 0.000 0.285 302 T C -0.986 173.358 174.700 -0.594 0.000 0.984 302 T CA -0.038 61.912 62.100 -0.250 0.000 1.049 302 T CB 0.417 69.234 68.868 -0.084 0.000 0.947 302 T HN 0.266 nan 8.240 nan 0.000 0.472 303 F N 1.541 121.441 119.950 -0.084 0.000 2.563 303 F HA 0.473 5.000 4.527 0.001 0.000 0.316 303 F C 0.508 176.070 175.800 -0.396 0.000 1.076 303 F CA -1.133 56.703 58.000 -0.273 0.000 0.921 303 F CB 1.651 40.445 39.000 -0.344 0.000 1.209 303 F HN 0.430 nan 8.300 nan 0.000 0.462 304 N N 0.796 119.271 118.700 -0.375 0.000 2.456 304 N HA 0.586 5.326 4.740 0.001 0.000 0.296 304 N C -1.780 173.247 175.510 -0.806 0.000 1.102 304 N CA -0.584 52.223 53.050 -0.405 0.000 0.924 304 N CB 1.258 39.603 38.487 -0.237 0.000 1.186 304 N HN 0.415 nan 8.380 nan 0.000 0.492 305 Y N -0.238 119.847 120.300 -0.359 0.000 2.553 305 Y HA 0.383 4.933 4.550 -0.001 0.000 0.347 305 Y C -0.167 175.445 175.900 -0.479 0.000 1.019 305 Y CA -0.895 56.838 58.100 -0.611 0.000 1.032 305 Y CB 1.807 39.357 38.460 -1.517 0.000 1.284 305 Y HN 0.462 nan 8.280 nan 0.000 0.466 306 Q N 0.798 120.479 119.800 -0.199 0.000 2.693 306 Q HA 0.876 5.216 4.340 0.001 0.000 0.306 306 Q C -1.242 174.758 176.000 0.000 0.000 0.969 306 Q CA -1.560 54.197 55.803 -0.076 0.000 0.757 306 Q CB 1.864 30.577 28.738 -0.042 0.000 1.494 306 Q HN 0.811 nan 8.270 nan 0.000 0.459 307 A N -0.047 122.803 122.820 0.050 0.000 2.598 307 A HA 0.360 4.681 4.320 0.001 0.000 0.239 307 A C 1.250 178.893 177.584 0.098 0.000 1.032 307 A CA 1.364 53.441 52.037 0.066 0.000 0.760 307 A CB -1.318 17.738 19.000 0.093 0.000 0.946 307 A HN 1.769 nan 8.150 nan 0.000 0.512 308 G N 1.983 110.861 108.800 0.130 0.000 2.175 308 G HA2 -0.172 3.788 3.960 0.001 0.000 0.244 308 G HA3 -0.172 3.788 3.960 0.001 0.000 0.244 308 G C -0.136 175.046 174.900 0.471 0.000 0.982 308 G CA 0.319 45.661 45.100 0.403 0.000 0.641 308 G HN 0.844 nan 8.290 nan 0.000 0.527 309 D N 0.155 120.686 120.400 0.218 0.000 2.225 309 D HA 0.580 5.221 4.640 0.001 0.000 0.249 309 D C 0.328 176.789 176.300 0.268 0.000 1.052 309 D CA -0.208 53.926 54.000 0.223 0.000 0.909 309 D CB 2.031 42.923 40.800 0.153 0.000 1.186 309 D HN 0.113 nan 8.370 nan 0.000 0.431 310 V N 1.234 121.256 119.914 0.179 0.000 2.472 310 V HA 0.725 4.846 4.120 0.001 0.000 0.290 310 V C 0.873 176.927 176.094 -0.067 0.000 1.037 310 V CA -0.423 61.830 62.300 -0.078 0.000 0.908 310 V CB 1.627 33.359 31.823 -0.151 0.000 0.985 310 V HN 0.621 nan 8.190 nan 0.000 0.454 311 G N 2.439 111.051 108.800 -0.314 0.000 2.788 311 G HA2 0.709 4.669 3.960 0.001 0.000 0.293 311 G HA3 0.709 4.669 3.960 0.001 0.000 0.293 311 G C -2.159 172.566 174.900 -0.292 0.000 1.305 311 G CA -0.554 44.394 45.100 -0.253 0.000 1.005 311 G HN 0.509 nan 8.290 nan 0.000 0.496 312 Y N -1.290 118.803 120.300 -0.344 0.000 2.558 312 Y HA 0.491 5.043 4.550 0.002 0.000 0.333 312 Y C -1.201 174.567 175.900 -0.221 0.000 1.125 312 Y CA -0.707 57.235 58.100 -0.264 0.000 1.039 312 Y CB 2.347 40.695 38.460 -0.188 0.000 1.331 312 Y HN 0.473 nan 8.280 nan 0.000 0.456 313 V N 6.132 125.800 119.914 -0.410 0.000 2.462 313 V HA 0.374 4.495 4.120 0.001 0.000 0.288 313 V C -2.533 173.460 176.094 -0.170 0.000 1.020 313 V CA -1.941 60.193 62.300 -0.276 0.000 0.857 313 V CB 1.400 32.913 31.823 -0.517 0.000 1.013 313 V HN 0.570 nan 8.190 nan 0.000 0.431 314 P HA 0.034 nan 4.420 nan 0.000 0.267 314 P C -0.023 177.471 177.300 0.322 0.000 1.200 314 P CA -0.230 63.092 63.100 0.370 0.000 0.772 314 P CB 0.271 32.162 31.700 0.318 0.000 0.855 315 F N 3.788 123.840 119.950 0.170 0.000 2.322 315 F HA -0.065 4.460 4.527 -0.003 0.000 0.429 315 F C 1.302 177.120 175.800 0.029 0.000 0.916 315 F CA 0.783 58.744 58.000 -0.066 0.000 1.090 315 F CB -1.335 37.444 39.000 -0.369 0.000 0.867 315 F HN 0.692 nan 8.300 nan 0.000 0.518 316 A N 4.448 127.443 122.820 0.292 0.000 3.396 316 A HA -0.315 4.005 4.320 0.001 0.000 0.267 316 A C 0.984 178.555 177.584 -0.023 0.000 1.139 316 A CA 1.102 53.180 52.037 0.069 0.000 1.115 316 A CB -2.386 16.366 19.000 -0.414 0.000 1.133 316 A HN 0.710 nan 8.150 nan 0.000 0.920 317 M N 0.325 119.966 119.600 0.067 0.000 2.249 317 M HA 0.339 4.819 4.480 0.001 0.000 0.340 317 M C 1.161 177.638 176.300 0.296 0.000 1.166 317 M CA 0.968 56.311 55.300 0.072 0.000 1.115 317 M CB 0.366 32.997 32.600 0.052 0.000 1.606 317 M HN 0.635 nan 8.290 nan 0.000 0.448 318 G N 2.819 111.813 108.800 0.323 0.000 2.432 318 G HA2 0.438 4.398 3.960 0.001 0.000 0.257 318 G HA3 0.438 4.398 3.960 0.001 0.000 0.257 318 G C -0.634 174.535 174.900 0.448 0.000 1.238 318 G CA -0.332 45.020 45.100 0.419 0.000 0.838 318 G HN 0.924 nan 8.290 nan 0.000 0.547 319 H N -0.286 118.848 119.070 0.106 0.000 2.981 319 H HA 0.549 5.106 4.556 0.002 0.000 0.327 319 H C -1.707 173.687 175.328 0.110 0.000 1.342 319 H CA -1.163 54.920 56.048 0.057 0.000 1.123 319 H CB 1.132 30.879 29.762 -0.026 0.000 1.851 319 H HN 0.739 nan 8.280 nan 0.000 0.531 320 Y N -0.983 119.418 120.300 0.169 0.000 2.615 320 Y HA 0.682 5.233 4.550 0.002 0.000 0.341 320 Y C -1.924 174.134 175.900 0.264 0.000 1.089 320 Y CA -1.236 56.985 58.100 0.202 0.000 1.049 320 Y CB 1.431 39.997 38.460 0.177 0.000 1.296 320 Y HN 0.428 nan 8.280 nan 0.000 0.470 321 V N 1.862 121.998 119.914 0.371 0.000 2.447 321 V HA 0.341 4.462 4.120 0.001 0.000 0.292 321 V C -0.791 175.528 176.094 0.375 0.000 1.021 321 V CA -0.764 61.669 62.300 0.221 0.000 0.850 321 V CB 1.226 33.090 31.823 0.068 0.000 1.005 321 V HN 0.859 nan 8.190 nan 0.000 0.426 322 E N 3.965 124.399 120.200 0.391 0.000 2.197 322 E HA 0.275 4.625 4.350 0.001 0.000 0.281 322 E C -0.226 176.518 176.600 0.240 0.000 0.995 322 E CA -0.723 55.883 56.400 0.344 0.000 0.808 322 E CB 0.983 30.915 29.700 0.386 0.000 1.093 322 E HN 0.661 nan 8.360 nan 0.000 0.394 323 N N 4.804 123.631 118.700 0.212 0.000 2.438 323 N HA -0.005 4.736 4.740 0.001 0.000 0.267 323 N C 0.382 175.970 175.510 0.131 0.000 1.222 323 N CA 0.143 53.297 53.050 0.172 0.000 0.930 323 N CB 0.354 38.938 38.487 0.162 0.000 1.083 323 N HN 0.616 nan 8.380 nan 0.000 0.476 324 I N 0.601 121.237 120.570 0.109 0.000 3.914 324 I HA 0.508 4.678 4.170 0.001 0.000 0.333 324 I C 0.654 176.809 176.117 0.062 0.000 1.449 324 I CA -0.658 60.691 61.300 0.081 0.000 1.135 324 I CB 0.304 38.345 38.000 0.069 0.000 1.073 324 I HN 0.266 nan 8.210 nan 0.000 0.401 325 G N 1.304 110.147 108.800 0.070 0.000 3.013 325 G HA2 0.391 4.351 3.960 0.001 0.000 0.278 325 G HA3 0.391 4.351 3.960 0.001 0.000 0.278 325 G C -0.592 174.343 174.900 0.060 0.000 1.353 325 G CA -0.045 45.090 45.100 0.059 0.000 1.043 325 G HN 0.326 nan 8.290 nan 0.000 0.523 326 D N -1.304 119.128 120.400 0.052 0.000 2.369 326 D HA 0.153 4.793 4.640 0.001 0.000 0.211 326 D C 0.276 176.608 176.300 0.054 0.000 1.077 326 D CA 0.179 54.209 54.000 0.049 0.000 0.842 326 D CB 0.542 41.366 40.800 0.039 0.000 0.947 326 D HN 0.161 nan 8.370 nan 0.000 0.509 327 E N 0.752 120.990 120.200 0.063 0.000 2.249 327 E HA 0.390 4.740 4.350 0.001 0.000 0.263 327 E C -2.518 174.133 176.600 0.085 0.000 0.950 327 E CA -2.510 53.932 56.400 0.069 0.000 0.827 327 E CB 0.663 30.404 29.700 0.070 0.000 1.220 327 E HN -0.049 nan 8.360 nan 0.000 0.411 328 P HA -0.041 nan 4.420 nan 0.000 0.264 328 P C -0.402 176.976 177.300 0.130 0.000 1.183 328 P CA -0.092 63.070 63.100 0.103 0.000 0.763 328 P CB 0.260 32.016 31.700 0.093 0.000 0.807 329 L N 5.392 126.714 121.223 0.164 0.000 2.275 329 L HA 0.450 4.791 4.340 0.001 0.000 0.288 329 L C -1.050 175.961 176.870 0.236 0.000 1.046 329 L CA -0.172 54.808 54.840 0.233 0.000 0.805 329 L CB 1.030 43.267 42.059 0.297 0.000 1.193 329 L HN 0.062 nan 8.230 nan 0.000 0.426 330 V N 6.909 126.961 119.914 0.229 0.000 2.525 330 V HA 0.608 4.728 4.120 0.001 0.000 0.299 330 V C -0.559 175.620 176.094 0.142 0.000 1.034 330 V CA -0.431 61.940 62.300 0.118 0.000 0.863 330 V CB 1.080 32.953 31.823 0.085 0.000 0.999 330 V HN 0.730 nan 8.190 nan 0.000 0.423 331 F N 3.365 123.241 119.950 -0.124 0.000 2.662 331 F HA 0.873 5.400 4.527 0.000 0.000 0.312 331 F C -1.608 174.055 175.800 -0.227 0.000 1.113 331 F CA -1.339 56.472 58.000 -0.316 0.000 0.951 331 F CB 1.557 40.127 39.000 -0.716 0.000 1.344 331 F HN 0.259 nan 8.300 nan 0.000 0.462 332 L N 1.711 122.903 121.223 -0.052 0.000 2.325 332 L HA 0.537 4.877 4.340 0.001 0.000 0.278 332 L C -0.772 176.126 176.870 0.046 0.000 1.023 332 L CA -0.647 54.167 54.840 -0.043 0.000 0.811 332 L CB 1.921 44.020 42.059 0.067 0.000 1.249 332 L HN 0.686 nan 8.230 nan 0.000 0.431 333 E N 4.079 124.289 120.200 0.018 0.000 2.155 333 E HA 0.508 4.858 4.350 0.001 0.000 0.264 333 E C -1.105 175.363 176.600 -0.221 0.000 0.886 333 E CA -0.556 55.830 56.400 -0.024 0.000 0.752 333 E CB 2.087 31.958 29.700 0.285 0.000 1.133 333 E HN 0.253 nan 8.360 nan 0.000 0.414 334 I N 3.197 123.457 120.570 -0.517 0.000 2.569 334 I HA 0.483 4.654 4.170 0.001 0.000 0.296 334 I C -0.633 174.925 176.117 -0.931 0.000 1.028 334 I CA -0.820 60.154 61.300 -0.544 0.000 1.082 334 I CB 0.883 38.692 38.000 -0.319 0.000 1.264 334 I HN 0.467 nan 8.210 nan 0.000 0.429 335 F N 3.036 122.852 119.950 -0.224 0.000 2.581 335 F HA 0.360 4.887 4.527 -0.000 0.000 0.311 335 F C 0.423 176.101 175.800 -0.203 0.000 1.113 335 F CA -0.888 56.983 58.000 -0.215 0.000 0.935 335 F CB 1.818 40.649 39.000 -0.281 0.000 1.232 335 F HN 0.284 nan 8.300 nan 0.000 0.445 336 K N 2.920 123.320 120.400 -0.000 0.000 2.142 336 K HA 0.264 4.585 4.320 0.001 0.000 0.250 336 K C -1.329 175.250 176.600 -0.035 0.000 1.148 336 K CA 0.221 56.496 56.287 -0.019 0.000 1.040 336 K CB -0.107 32.398 32.500 0.008 0.000 1.569 336 K HN 0.682 nan 8.250 nan 0.000 0.361 337 D N 0.711 121.075 120.400 -0.059 0.000 2.671 337 D HA -0.003 4.638 4.640 0.001 0.000 0.273 337 D C -0.375 175.871 176.300 -0.090 0.000 1.264 337 D CA -0.416 53.522 54.000 -0.104 0.000 0.788 337 D CB 1.342 41.991 40.800 -0.251 0.000 1.324 337 D HN 0.473 nan 8.370 nan 0.000 0.424 338 D N -0.669 119.708 120.400 -0.039 0.000 2.340 338 D HA -0.020 4.620 4.640 0.001 0.000 0.220 338 D C 0.340 176.675 176.300 0.057 0.000 1.039 338 D CA 0.754 54.746 54.000 -0.012 0.000 0.866 338 D CB -0.131 40.672 40.800 0.005 0.000 0.913 338 D HN 0.463 nan 8.370 nan 0.000 0.523 339 H N -3.064 115.946 119.070 -0.099 0.000 3.064 339 H HA 0.303 4.860 4.556 0.001 0.000 0.352 339 H C -1.982 173.274 175.328 -0.119 0.000 1.260 339 H CA -1.107 54.890 56.048 -0.084 0.000 1.160 339 H CB 0.050 29.762 29.762 -0.085 0.000 1.879 339 H HN -0.058 nan 8.280 nan 0.000 0.544 340 Y N 1.907 122.065 120.300 -0.238 0.000 2.313 340 Y HA 0.581 5.132 4.550 0.001 0.000 0.332 340 Y C -0.923 174.838 175.900 -0.232 0.000 1.071 340 Y CA 0.304 58.183 58.100 -0.368 0.000 1.169 340 Y CB 0.732 39.071 38.460 -0.201 0.000 1.192 340 Y HN 0.927 nan 8.280 nan 0.000 0.487 341 A N 5.369 127.687 122.820 -0.836 0.000 2.520 341 A HA 0.604 4.924 4.320 0.001 0.000 0.298 341 A C -1.879 175.416 177.584 -0.482 0.000 1.051 341 A CA -0.648 51.157 52.037 -0.387 0.000 0.690 341 A CB 1.219 20.145 19.000 -0.124 0.000 1.281 341 A HN 0.740 nan 8.150 nan 0.000 0.402 342 D N 0.176 120.405 120.400 -0.286 0.000 2.581 342 D HA 0.558 5.198 4.640 0.001 0.000 0.232 342 D C -1.324 174.730 176.300 -0.409 0.000 1.143 342 D CA -0.601 53.194 54.000 -0.343 0.000 0.881 342 D CB 1.539 42.191 40.800 -0.246 0.000 1.500 342 D HN 0.340 nan 8.370 nan 0.000 0.458 343 V N 0.735 120.230 119.914 -0.699 0.000 2.409 343 V HA 0.450 4.570 4.120 0.001 0.000 0.291 343 V C 0.201 175.903 176.094 -0.654 0.000 1.020 343 V CA -0.829 60.957 62.300 -0.857 0.000 0.848 343 V CB 1.212 32.057 31.823 -1.630 0.000 0.990 343 V HN 0.701 nan 8.190 nan 0.000 0.430 344 S N 4.238 119.753 115.700 -0.309 0.000 2.499 344 S HA 0.250 4.721 4.470 0.001 0.000 0.275 344 S C 0.916 175.553 174.600 0.061 0.000 1.257 344 S CA -0.581 57.568 58.200 -0.084 0.000 1.050 344 S CB 0.893 64.069 63.200 -0.040 0.000 0.937 344 S HN 0.678 nan 8.310 nan 0.000 0.490 345 L N 5.840 127.183 121.223 0.200 0.000 2.013 345 L HA -0.092 4.248 4.340 0.001 0.000 0.212 345 L C 2.252 179.284 176.870 0.271 0.000 1.073 345 L CA 2.096 57.167 54.840 0.385 0.000 0.753 345 L CB -1.144 41.129 42.059 0.357 0.000 0.890 345 L HN 0.852 nan 8.230 nan 0.000 0.432 346 N N -0.430 118.368 118.700 0.165 0.000 2.058 346 N HA -0.273 4.468 4.740 0.001 0.000 0.191 346 N C 1.960 177.519 175.510 0.081 0.000 1.037 346 N CA 1.959 55.068 53.050 0.098 0.000 0.848 346 N CB -0.225 38.309 38.487 0.079 0.000 1.021 346 N HN 0.670 nan 8.380 nan 0.000 0.422 347 Q N -1.105 118.745 119.800 0.084 0.000 2.119 347 Q HA -0.157 4.184 4.340 0.001 0.000 0.201 347 Q C 1.945 178.034 176.000 0.149 0.000 0.972 347 Q CA 1.321 57.162 55.803 0.063 0.000 0.847 347 Q CB -0.356 28.387 28.738 0.007 0.000 0.903 347 Q HN 0.489 nan 8.270 nan 0.000 0.433 348 W N 1.334 122.623 121.300 -0.019 0.000 2.332 348 W HA -0.228 4.434 4.660 0.002 0.000 0.321 348 W C 1.566 178.110 176.519 0.042 0.000 1.219 348 W CA 1.654 59.009 57.345 0.015 0.000 1.277 348 W CB -0.837 28.657 29.460 0.056 0.000 1.161 348 W HN 0.180 nan 8.180 nan 0.000 0.476 349 L N 0.801 121.999 121.223 -0.043 0.000 2.083 349 L HA -0.160 4.180 4.340 0.001 0.000 0.209 349 L C 2.674 179.505 176.870 -0.066 0.000 1.083 349 L CA 1.388 56.100 54.840 -0.214 0.000 0.752 349 L CB -1.578 40.370 42.059 -0.185 0.000 0.899 349 L HN 0.091 nan 8.230 nan 0.000 0.433 350 A N -0.400 122.411 122.820 -0.015 0.000 1.978 350 A HA -0.179 4.141 4.320 0.001 0.000 0.220 350 A C 2.086 179.677 177.584 0.013 0.000 1.170 350 A CA 1.487 53.517 52.037 -0.011 0.000 0.636 350 A CB -0.278 18.719 19.000 -0.005 0.000 0.810 350 A HN 0.327 nan 8.150 nan 0.000 0.448 351 M N -0.552 119.075 119.600 0.045 0.000 2.431 351 M HA 0.367 4.848 4.480 0.001 0.000 0.237 351 M C -0.198 176.142 176.300 0.067 0.000 1.130 351 M CA 0.305 55.641 55.300 0.059 0.000 1.002 351 M CB -0.837 31.815 32.600 0.087 0.000 1.524 351 M HN 0.214 nan 8.290 nan 0.000 0.482 352 L N 0.356 121.611 121.223 0.053 0.000 2.322 352 L HA 0.482 4.822 4.340 0.001 0.000 0.269 352 L C -2.009 174.899 176.870 0.063 0.000 1.012 352 L CA -2.051 52.829 54.840 0.068 0.000 0.815 352 L CB 0.903 43.018 42.059 0.094 0.000 1.295 352 L HN -0.081 nan 8.230 nan 0.000 0.438 353 P HA -0.012 nan 4.420 nan 0.000 0.264 353 P C 0.229 177.601 177.300 0.120 0.000 1.193 353 P CA -0.122 63.023 63.100 0.074 0.000 0.763 353 P CB 0.439 32.166 31.700 0.045 0.000 0.810 354 E N 1.885 122.131 120.200 0.077 0.000 2.118 354 E HA -0.239 4.111 4.350 0.001 0.000 0.195 354 E C 1.173 177.831 176.600 0.098 0.000 0.992 354 E CA 1.919 58.362 56.400 0.071 0.000 0.804 354 E CB -0.931 28.794 29.700 0.041 0.000 0.741 354 E HN 0.508 nan 8.360 nan 0.000 0.458 355 T N -1.611 113.010 114.554 0.111 0.000 2.867 355 T HA -0.144 4.206 4.350 0.001 0.000 0.268 355 T C 1.668 176.475 174.700 0.179 0.000 1.057 355 T CA 0.775 62.945 62.100 0.116 0.000 1.136 355 T CB -0.509 68.418 68.868 0.098 0.000 0.874 355 T HN 0.235 nan 8.240 nan 0.000 0.466 356 F N 2.168 122.149 119.950 0.051 0.000 2.146 356 F HA 0.048 4.575 4.527 0.000 0.000 0.298 356 F C 2.293 178.182 175.800 0.148 0.000 1.096 356 F CA 0.584 58.642 58.000 0.096 0.000 1.275 356 F CB -0.508 38.535 39.000 0.072 0.000 1.008 356 F HN 0.004 nan 8.300 nan 0.000 0.480 357 V N 0.195 120.165 119.914 0.094 0.000 2.343 357 V HA -0.327 3.793 4.120 0.001 0.000 0.247 357 V C 2.269 178.365 176.094 0.004 0.000 1.051 357 V CA 2.186 64.458 62.300 -0.046 0.000 1.036 357 V CB -0.881 30.930 31.823 -0.020 0.000 0.654 357 V HN 0.364 nan 8.190 nan 0.000 0.451 358 Q N -0.074 119.754 119.800 0.046 0.000 2.124 358 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 358 Q C 2.399 178.393 176.000 -0.011 0.000 0.977 358 Q CA 1.783 57.605 55.803 0.032 0.000 0.850 358 Q CB -0.438 28.328 28.738 0.047 0.000 0.901 358 Q HN 0.683 nan 8.270 nan 0.000 0.429 359 A N 0.195 123.002 122.820 -0.021 0.000 1.972 359 A HA -0.212 4.108 4.320 0.001 0.000 0.219 359 A C 1.420 178.892 177.584 -0.187 0.000 1.169 359 A CA 1.625 53.603 52.037 -0.097 0.000 0.635 359 A CB -0.523 18.411 19.000 -0.111 0.000 0.810 359 A HN 0.356 nan 8.150 nan 0.000 0.446 360 H N -0.516 118.400 119.070 -0.256 0.000 2.333 360 H HA 0.145 4.701 4.556 0.000 0.000 0.302 360 H C 1.675 176.890 175.328 -0.188 0.000 1.075 360 H CA 1.682 57.579 56.048 -0.251 0.000 1.348 360 H CB -0.082 29.486 29.762 -0.322 0.000 1.393 360 H HN 0.360 nan 8.280 nan 0.000 0.509 361 L N -0.037 121.156 121.223 -0.049 0.000 2.558 361 L HA 0.017 4.358 4.340 0.001 0.000 0.225 361 L C -0.052 176.736 176.870 -0.136 0.000 1.128 361 L CA 0.114 54.877 54.840 -0.127 0.000 0.868 361 L CB 0.183 42.120 42.059 -0.203 0.000 1.006 361 L HN 0.240 nan 8.230 nan 0.000 0.454 362 D N 0.874 121.215 120.400 -0.099 0.000 2.772 362 D HA -0.170 4.471 4.640 0.001 0.000 0.233 362 D C -0.310 175.937 176.300 -0.087 0.000 1.143 362 D CA 0.952 54.901 54.000 -0.085 0.000 0.700 362 D CB -1.340 39.408 40.800 -0.087 0.000 1.076 362 D HN 0.254 nan 8.370 nan 0.000 0.430 363 L N -1.105 120.069 121.223 -0.083 0.000 2.309 363 L HA 0.790 5.130 4.340 0.001 0.000 0.261 363 L C 1.420 178.299 176.870 0.016 0.000 1.021 363 L CA -0.784 54.018 54.840 -0.063 0.000 0.823 363 L CB 1.989 43.946 42.059 -0.170 0.000 1.366 363 L HN 0.037 nan 8.230 nan 0.000 0.423 364 G N -0.555 108.277 108.800 0.054 0.000 2.828 364 G HA2 0.251 4.211 3.960 0.001 0.000 0.244 364 G HA3 0.251 4.211 3.960 0.001 0.000 0.244 364 G C 0.278 175.235 174.900 0.095 0.000 1.365 364 G CA -0.356 44.781 45.100 0.062 0.000 1.041 364 G HN 0.644 nan 8.290 nan 0.000 0.560 365 K N -0.766 119.671 120.400 0.062 0.000 2.211 365 K HA -0.077 4.243 4.320 0.001 0.000 0.203 365 K C 1.594 178.221 176.600 0.044 0.000 1.050 365 K CA 1.460 57.776 56.287 0.048 0.000 0.945 365 K CB -0.012 32.505 32.500 0.028 0.000 0.732 365 K HN 0.329 nan 8.250 nan 0.000 0.451 366 D N -0.176 120.260 120.400 0.060 0.000 2.178 366 D HA -0.158 4.482 4.640 0.001 0.000 0.201 366 D C 1.402 177.746 176.300 0.074 0.000 0.980 366 D CA 0.816 54.848 54.000 0.053 0.000 0.842 366 D CB -0.061 40.774 40.800 0.058 0.000 0.948 366 D HN 0.206 nan 8.370 nan 0.000 0.472 367 F N 1.389 121.330 119.950 -0.015 0.000 2.118 367 F HA -0.128 4.399 4.527 0.000 0.000 0.293 367 F C 2.474 178.263 175.800 -0.019 0.000 1.102 367 F CA 1.826 59.814 58.000 -0.019 0.000 1.247 367 F CB -0.720 38.264 39.000 -0.027 0.000 1.017 367 F HN -0.053 nan 8.300 nan 0.000 0.475 368 T N -2.430 112.095 114.554 -0.047 0.000 2.881 368 T HA -0.174 4.176 4.350 0.001 0.000 0.270 368 T C 1.523 176.121 174.700 -0.169 0.000 1.068 368 T CA 1.460 63.480 62.100 -0.134 0.000 1.131 368 T CB -0.685 68.192 68.868 0.015 0.000 0.871 368 T HN 0.173 nan 8.240 nan 0.000 0.479 369 D N 1.463 121.791 120.400 -0.120 0.000 2.263 369 D HA -0.061 4.580 4.640 0.001 0.000 0.208 369 D C 2.238 178.456 176.300 -0.136 0.000 0.971 369 D CA 1.183 55.124 54.000 -0.098 0.000 0.867 369 D CB -0.200 40.567 40.800 -0.055 0.000 0.929 369 D HN 0.583 nan 8.370 nan 0.000 0.492 370 V N -1.649 118.127 119.914 -0.231 0.000 3.406 370 V HA 0.106 4.226 4.120 0.001 0.000 0.263 370 V C 1.015 176.979 176.094 -0.217 0.000 1.172 370 V CA -0.000 62.168 62.300 -0.220 0.000 1.140 370 V CB -0.689 30.985 31.823 -0.249 0.000 0.784 370 V HN -0.052 nan 8.190 nan 0.000 0.467 371 L N 1.824 122.892 121.223 -0.259 0.000 2.461 371 L HA 0.317 4.657 4.340 0.001 0.000 0.272 371 L C 0.546 177.371 176.870 -0.075 0.000 1.197 371 L CA 0.737 55.470 54.840 -0.179 0.000 0.836 371 L CB 0.875 42.826 42.059 -0.179 0.000 1.105 371 L HN 0.298 nan 8.230 nan 0.000 0.477 372 S N 0.989 116.676 115.700 -0.022 0.000 2.519 372 S HA 0.287 4.757 4.470 0.001 0.000 0.309 372 S C 0.585 175.189 174.600 0.007 0.000 1.100 372 S CA -0.827 57.388 58.200 0.025 0.000 1.059 372 S CB 1.274 64.549 63.200 0.125 0.000 1.008 372 S HN 0.616 nan 8.310 nan 0.000 0.478 373 K N 2.099 122.498 120.400 -0.002 0.000 2.365 373 K HA 0.030 4.351 4.320 0.001 0.000 0.199 373 K C -0.127 176.442 176.600 -0.051 0.000 1.045 373 K CA 0.755 57.033 56.287 -0.015 0.000 0.962 373 K CB 0.075 32.570 32.500 -0.009 0.000 0.759 373 K HN 0.539 nan 8.250 nan 0.000 0.469 374 E N 1.365 121.513 120.200 -0.087 0.000 2.266 374 E HA 0.118 4.469 4.350 0.001 0.000 0.277 374 E C -0.770 175.583 176.600 -0.412 0.000 1.018 374 E CA -0.383 55.884 56.400 -0.222 0.000 0.840 374 E CB 1.316 30.886 29.700 -0.216 0.000 1.082 374 E HN -0.075 nan 8.360 nan 0.000 0.395 375 K N 2.875 123.047 120.400 -0.381 0.000 2.312 375 K HA 0.110 4.430 4.320 0.001 0.000 0.287 375 K C -0.877 175.430 176.600 -0.488 0.000 1.062 375 K CA -0.424 55.672 56.287 -0.320 0.000 0.934 375 K CB 0.375 32.773 32.500 -0.171 0.000 1.027 375 K HN 0.579 nan 8.250 nan 0.000 0.478 376 H N 6.001 125.058 119.070 -0.020 0.000 2.697 376 H HA 0.155 4.711 4.556 0.001 0.000 0.270 376 H C -2.040 173.277 175.328 -0.018 0.000 1.188 376 H CA -2.337 53.699 56.048 -0.021 0.000 1.322 376 H CB 1.407 31.161 29.762 -0.013 0.000 1.405 376 H HN 0.555 nan 8.280 nan 0.000 0.502 377 P HA -0.124 nan 4.420 nan 0.000 0.218 377 P C 0.273 177.597 177.300 0.040 0.000 1.148 377 P CA 0.827 63.923 63.100 -0.007 0.000 0.822 377 P CB 0.599 32.269 31.700 -0.050 0.000 0.784 378 V N 0.333 120.285 119.914 0.064 0.000 2.483 378 V HA 0.314 4.434 4.120 0.001 0.000 0.297 378 V C 0.024 176.163 176.094 0.076 0.000 1.027 378 V CA -1.033 61.316 62.300 0.081 0.000 0.855 378 V CB 2.134 33.993 31.823 0.060 0.000 0.995 378 V HN -0.169 nan 8.190 nan 0.000 0.424 379 V N 2.048 122.012 119.914 0.083 0.000 2.769 379 V HA 0.829 4.949 4.120 0.001 0.000 0.312 379 V C -0.539 175.582 176.094 0.044 0.000 1.058 379 V CA -1.041 61.289 62.300 0.050 0.000 0.952 379 V CB 1.899 33.755 31.823 0.056 0.000 1.019 379 V HN 0.801 nan 8.190 nan 0.000 0.445 380 K N 2.161 122.571 120.400 0.017 0.000 2.221 380 K HA 0.478 4.799 4.320 0.001 0.000 0.258 380 K C -0.245 176.364 176.600 0.015 0.000 0.944 380 K CA -0.508 55.791 56.287 0.021 0.000 0.823 380 K CB 1.488 33.994 32.500 0.010 0.000 1.113 380 K HN 0.810 nan 8.250 nan 0.000 0.431 381 K N 3.319 123.733 120.400 0.024 0.000 2.448 381 K HA 0.017 4.337 4.320 0.001 0.000 0.278 381 K C -0.063 176.543 176.600 0.010 0.000 1.009 381 K CA 0.334 56.632 56.287 0.018 0.000 0.995 381 K CB 0.552 33.067 32.500 0.024 0.000 0.917 381 K HN 0.476 nan 8.250 nan 0.000 0.481 382 K N 0.000 120.404 120.400 0.006 0.000 2.780 382 K HA 0.000 4.320 4.320 0.001 0.000 0.191 382 K CA 0.000 56.288 56.287 0.002 0.000 0.838 382 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 382 K HN 0.000 nan 8.250 nan 0.000 0.543