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 3pnq_1_A DATA FIRST_RESID 10 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGNEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGXXXXXXX XXXXXXLADN DATA SEQUENCE EMEFGVGIHG EPGIDRRPFS SLDQTVDEMF DTLLVNGSYH RTLRFWDYQQ DATA SEQUENCE GSWQEEQQTK QPLQSGDRVI ALVNNLGATP LSELYGVYNR LTTRCQQAGL DATA SEQUENCE TIERNLIGAY CTSLDMTGFS ITLLKVDDET LALWDAPVHT PALNWGK 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.287 176.300 -0.022 0.000 2.045 10 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 10 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 11 V N -1.403 118.496 119.914 -0.025 0.000 2.287 11 V HA -0.247 3.007 4.120 -1.443 0.000 0.248 11 V C 2.280 178.358 176.094 -0.027 0.000 1.053 11 V CA 0.993 63.278 62.300 -0.026 0.000 1.027 11 V CB -0.670 31.135 31.823 -0.031 0.000 0.646 11 V HN 0.151 nan 8.190 nan 0.000 0.447 12 L N 1.124 122.329 121.223 -0.029 0.000 2.046 12 L HA -0.124 3.351 4.340 -1.443 0.000 0.208 12 L C 2.291 179.150 176.870 -0.019 0.000 1.077 12 L CA 2.217 57.041 54.840 -0.026 0.000 0.747 12 L CB -1.209 40.833 42.059 -0.029 0.000 0.896 12 L HN 0.362 nan 8.230 nan 0.000 0.432 13 D N -0.613 119.776 120.400 -0.019 0.000 2.104 13 D HA -0.192 3.582 4.640 -1.443 0.000 0.194 13 D C 2.140 178.428 176.300 -0.019 0.000 0.994 13 D CA 1.237 55.226 54.000 -0.018 0.000 0.830 13 D CB -0.065 40.724 40.800 -0.019 0.000 0.959 13 D HN 0.409 nan 8.370 nan 0.000 0.452 14 E N 0.301 120.489 120.200 -0.020 0.000 2.085 14 E HA -0.213 3.272 4.350 -1.443 0.000 0.194 14 E C 2.191 178.779 176.600 -0.019 0.000 0.994 14 E CA 0.915 57.303 56.400 -0.020 0.000 0.801 14 E CB -0.051 29.637 29.700 -0.021 0.000 0.743 14 E HN 0.398 nan 8.360 nan 0.000 0.453 15 Q N 0.252 120.042 119.800 -0.017 0.000 2.050 15 Q HA -0.156 3.319 4.340 -1.443 0.000 0.202 15 Q C 2.353 178.349 176.000 -0.007 0.000 0.980 15 Q CA 1.154 56.949 55.803 -0.013 0.000 0.840 15 Q CB -0.101 28.628 28.738 -0.014 0.000 0.898 15 Q HN 0.304 nan 8.270 nan 0.000 0.424 16 L N 0.030 121.249 121.223 -0.007 0.000 2.093 16 L HA -0.135 3.339 4.340 -1.443 0.000 0.208 16 L C 2.510 179.374 176.870 -0.010 0.000 1.085 16 L CA 0.821 55.660 54.840 -0.002 0.000 0.755 16 L CB -0.597 41.460 42.059 -0.002 0.000 0.904 16 L HN 0.205 nan 8.230 nan 0.000 0.435 17 A N 0.523 123.332 122.820 -0.019 0.000 1.933 17 A HA -0.132 3.323 4.320 -1.443 0.000 0.218 17 A C 2.425 179.994 177.584 -0.025 0.000 1.175 17 A CA 1.731 53.752 52.037 -0.026 0.000 0.628 17 A CB -1.255 17.728 19.000 -0.028 0.000 0.814 17 A HN 0.438 nan 8.150 nan 0.000 0.444 18 G N -0.050 108.737 108.800 -0.021 0.000 2.440 18 G HA2 -0.180 2.914 3.960 -1.443 0.000 0.218 18 G HA3 -0.180 2.914 3.960 -1.443 0.000 0.218 18 G C 1.525 176.413 174.900 -0.020 0.000 1.154 18 G CA 1.251 46.336 45.100 -0.025 0.000 0.767 18 G HN 0.569 nan 8.290 nan 0.000 0.552 19 L N 1.205 122.434 121.223 0.010 0.000 2.017 19 L HA 0.164 3.639 4.340 -1.443 0.000 0.208 19 L C 3.061 179.970 176.870 0.066 0.000 1.073 19 L CA 2.343 57.223 54.840 0.067 0.000 0.745 19 L CB -0.632 41.470 42.059 0.072 0.000 0.894 19 L HN 0.215 nan 8.230 nan 0.000 0.432 20 A N -0.430 122.402 122.820 0.019 0.000 1.902 20 A HA -0.246 3.209 4.320 -1.443 0.000 0.217 20 A C 2.323 179.895 177.584 -0.020 0.000 1.181 20 A CA 2.094 54.132 52.037 0.000 0.000 0.623 20 A CB -0.574 18.405 19.000 -0.035 0.000 0.818 20 A HN 0.546 nan 8.150 nan 0.000 0.443 21 K N -0.407 119.970 120.400 -0.040 0.000 2.097 21 K HA -0.033 3.421 4.320 -1.443 0.000 0.206 21 K C 2.132 178.670 176.600 -0.103 0.000 1.049 21 K CA 1.145 57.396 56.287 -0.060 0.000 0.933 21 K CB -0.265 32.201 32.500 -0.056 0.000 0.717 21 K HN 0.448 nan 8.250 nan 0.000 0.442 22 A N 0.615 123.337 122.820 -0.163 0.000 2.067 22 A HA -0.059 3.395 4.320 -1.443 0.000 0.217 22 A C 0.334 177.573 177.584 -0.576 0.000 1.156 22 A CA 0.791 52.607 52.037 -0.368 0.000 0.683 22 A CB -0.009 18.716 19.000 -0.459 0.000 0.808 22 A HN 0.223 nan 8.150 nan 0.000 0.455 23 H N -1.127 117.928 119.070 -0.024 0.000 2.569 23 H HA 0.240 3.931 4.556 -1.442 0.000 0.247 23 H C -2.295 173.018 175.328 -0.024 0.000 1.346 23 H CA -1.827 54.208 56.048 -0.022 0.000 1.502 23 H CB 0.729 30.479 29.762 -0.021 0.000 1.512 23 H HN 0.199 nan 8.280 nan 0.000 0.502 24 P HA -0.135 nan 4.420 nan 0.000 0.226 24 P C 1.526 178.843 177.300 0.028 0.000 1.146 24 P CA 0.977 64.089 63.100 0.019 0.000 0.773 24 P CB 0.267 31.966 31.700 -0.000 0.000 0.772 25 S N -1.894 113.839 115.700 0.055 0.000 2.607 25 S HA 0.044 3.648 4.470 -1.443 0.000 0.224 25 S C 0.638 175.256 174.600 0.030 0.000 0.969 25 S CA 0.135 58.356 58.200 0.035 0.000 0.927 25 S CB -0.871 62.350 63.200 0.035 0.000 0.772 25 S HN 0.048 nan 8.310 nan 0.000 0.533 26 L N 1.337 122.584 121.223 0.040 0.000 2.334 26 L HA 0.524 3.998 4.340 -1.443 0.000 0.273 26 L C -0.504 176.357 176.870 -0.016 0.000 1.013 26 L CA -0.684 54.171 54.840 0.025 0.000 0.816 26 L CB 1.911 43.992 42.059 0.037 0.000 1.278 26 L HN -0.057 nan 8.230 nan 0.000 0.431 27 T N 3.097 117.623 114.554 -0.047 0.000 2.758 27 T HA 0.369 3.854 4.350 -1.443 0.000 0.285 27 T C -0.442 174.101 174.700 -0.261 0.000 0.981 27 T CA -0.377 61.609 62.100 -0.190 0.000 0.965 27 T CB 1.465 70.156 68.868 -0.295 0.000 0.927 27 T HN 0.230 nan 8.240 nan 0.000 0.448 28 L N 5.958 127.031 121.223 -0.251 0.000 2.283 28 L HA 0.286 3.760 4.340 -1.443 0.000 0.287 28 L C -0.004 176.632 176.870 -0.390 0.000 1.073 28 L CA -0.091 54.615 54.840 -0.222 0.000 0.822 28 L CB -0.306 41.678 42.059 -0.124 0.000 1.186 28 L HN 0.619 nan 8.230 nan 0.000 0.436 29 H N 4.568 123.433 119.070 -0.342 0.000 2.511 29 H HA 0.307 3.998 4.556 -1.442 0.000 0.346 29 H C -0.530 174.589 175.328 -0.347 0.000 1.128 29 H CA -0.370 55.398 56.048 -0.466 0.000 1.342 29 H CB 1.354 30.491 29.762 -1.042 0.000 1.470 29 H HN 0.680 nan 8.280 nan 0.000 0.546 30 Q N 1.343 121.077 119.800 -0.110 0.000 2.365 30 Q HA 0.245 3.720 4.340 -1.443 0.000 0.269 30 Q C -1.066 174.921 176.000 -0.022 0.000 1.061 30 Q CA -0.901 54.864 55.803 -0.064 0.000 0.816 30 Q CB 1.778 30.487 28.738 -0.049 0.000 1.325 30 Q HN 0.688 nan 8.270 nan 0.000 0.446 31 D N 1.641 122.042 120.400 0.002 0.000 2.848 31 D HA -0.099 3.676 4.640 -1.443 0.000 0.245 31 D C -2.291 174.050 176.300 0.069 0.000 1.122 31 D CA 0.465 54.483 54.000 0.029 0.000 0.769 31 D CB -0.021 40.791 40.800 0.019 0.000 1.025 31 D HN 0.637 nan 8.370 nan 0.000 0.423 32 P HA 0.414 nan 4.420 nan 0.000 0.284 32 P C -0.567 176.789 177.300 0.093 0.000 1.287 32 P CA -0.741 62.430 63.100 0.119 0.000 0.824 32 P CB 0.976 32.775 31.700 0.165 0.000 1.180 33 V N 1.988 121.952 119.914 0.083 0.000 2.432 33 V HA 0.322 3.577 4.120 -1.443 0.000 0.271 33 V C -0.242 175.938 176.094 0.143 0.000 1.046 33 V CA 0.311 62.627 62.300 0.027 0.000 0.945 33 V CB -0.928 30.906 31.823 0.019 0.000 0.992 33 V HN 0.672 nan 8.190 nan 0.000 0.471 34 Y N 2.759 123.114 120.300 0.092 0.000 2.689 34 Y HA 0.838 4.522 4.550 -1.442 0.000 0.333 34 Y C -1.203 174.797 175.900 0.167 0.000 1.208 34 Y CA -1.533 56.621 58.100 0.089 0.000 1.055 34 Y CB 1.472 39.952 38.460 0.032 0.000 1.304 34 Y HN 0.170 nan 8.280 nan 0.000 0.455 35 V N 1.710 121.826 119.914 0.336 0.000 2.604 35 V HA 0.815 4.069 4.120 -1.443 0.000 0.305 35 V C -0.267 176.019 176.094 0.321 0.000 1.043 35 V CA -0.024 62.427 62.300 0.250 0.000 0.888 35 V CB 1.605 33.507 31.823 0.131 0.000 0.995 35 V HN 1.111 nan 8.190 nan 0.000 0.429 36 T N 1.286 116.023 114.554 0.304 0.000 2.887 36 T HA 0.624 4.108 4.350 -1.443 0.000 0.292 36 T C -0.287 174.499 174.700 0.142 0.000 1.087 36 T CA -1.060 61.188 62.100 0.247 0.000 1.009 36 T CB 1.513 70.589 68.868 0.347 0.000 1.203 36 T HN 0.517 nan 8.240 nan 0.000 0.518 37 R N 0.436 120.999 120.500 0.104 0.000 2.585 37 R HA 0.376 3.851 4.340 -1.443 0.000 0.275 37 R C 1.662 178.003 176.300 0.068 0.000 1.018 37 R CA 0.236 56.376 56.100 0.065 0.000 1.072 37 R CB 0.211 30.539 30.300 0.048 0.000 0.953 37 R HN 0.859 nan 8.270 nan 0.000 0.419 38 A N 2.838 125.681 122.820 0.037 0.000 2.024 38 A HA -0.179 3.276 4.320 -1.443 0.000 0.220 38 A C 1.086 178.687 177.584 0.029 0.000 1.164 38 A CA 1.752 53.802 52.037 0.022 0.000 0.643 38 A CB -0.244 18.759 19.000 0.004 0.000 0.806 38 A HN 0.853 nan 8.150 nan 0.000 0.451 39 D N -0.301 120.117 120.400 0.029 0.000 2.342 39 D HA 0.377 4.151 4.640 -1.443 0.000 0.221 39 D C 0.526 176.846 176.300 0.034 0.000 1.101 39 D CA 0.416 54.431 54.000 0.025 0.000 0.837 39 D CB -0.587 40.220 40.800 0.012 0.000 0.938 39 D HN 0.339 nan 8.370 nan 0.000 0.508 40 A N 2.092 124.945 122.820 0.055 0.000 2.440 40 A HA 0.445 3.900 4.320 -1.443 0.000 0.251 40 A C -2.123 175.495 177.584 0.057 0.000 1.089 40 A CA -0.986 51.085 52.037 0.057 0.000 0.779 40 A CB 0.033 19.083 19.000 0.083 0.000 1.022 40 A HN 0.082 nan 8.150 nan 0.000 0.492 41 P HA 0.271 nan 4.420 nan 0.000 0.280 41 P C -0.765 176.539 177.300 0.006 0.000 1.244 41 P CA -0.161 62.944 63.100 0.008 0.000 0.784 41 P CB 1.114 32.808 31.700 -0.010 0.000 0.913 42 V N 3.371 123.287 119.914 0.003 0.000 2.339 42 V HA 0.332 3.586 4.120 -1.443 0.000 0.261 42 V C 1.047 177.137 176.094 -0.006 0.000 1.058 42 V CA -0.704 61.597 62.300 0.001 0.000 0.897 42 V CB 0.078 31.903 31.823 0.004 0.000 1.052 42 V HN 0.731 nan 8.190 nan 0.000 0.480 43 A N 3.964 126.780 122.820 -0.007 0.000 2.483 43 A HA 0.547 4.001 4.320 -1.443 0.000 0.238 43 A C 1.528 179.106 177.584 -0.010 0.000 1.070 43 A CA 0.688 52.718 52.037 -0.011 0.000 0.770 43 A CB -0.069 18.925 19.000 -0.009 0.000 1.008 43 A HN 2.031 nan 8.150 nan 0.000 0.497 44 G N 0.667 109.459 108.800 -0.013 0.000 2.176 44 G HA2 -0.159 2.936 3.960 -1.443 0.000 0.232 44 G HA3 -0.159 2.936 3.960 -1.443 0.000 0.232 44 G C 0.072 174.966 174.900 -0.010 0.000 0.986 44 G CA 0.523 45.617 45.100 -0.011 0.000 0.643 44 G HN 0.814 nan 8.290 nan 0.000 0.522 45 K N 0.352 120.745 120.400 -0.012 0.000 2.426 45 K HA 0.635 4.089 4.320 -1.443 0.000 0.251 45 K C 0.175 176.765 176.600 -0.016 0.000 0.941 45 K CA -0.901 55.380 56.287 -0.010 0.000 0.808 45 K CB 2.572 35.069 32.500 -0.006 0.000 1.265 45 K HN 0.176 nan 8.250 nan 0.000 0.432 46 V N 1.944 121.849 119.914 -0.015 0.000 2.584 46 V HA -0.018 3.237 4.120 -1.443 0.000 0.303 46 V C 0.643 176.728 176.094 -0.015 0.000 1.035 46 V CA 0.083 62.372 62.300 -0.019 0.000 1.172 46 V CB 0.297 32.114 31.823 -0.010 0.000 0.896 46 V HN 0.838 nan 8.190 nan 0.000 0.486 47 A N 6.468 129.275 122.820 -0.022 0.000 2.327 47 A HA 0.738 4.192 4.320 -1.443 0.000 0.283 47 A C -0.727 176.852 177.584 -0.008 0.000 1.127 47 A CA -0.466 51.562 52.037 -0.016 0.000 0.810 47 A CB 0.484 19.466 19.000 -0.028 0.000 1.066 47 A HN 0.668 nan 8.150 nan 0.000 0.492 48 L N 1.852 123.077 121.223 0.004 0.000 2.322 48 L HA 0.677 4.151 4.340 -1.443 0.000 0.281 48 L C -0.345 176.538 176.870 0.023 0.000 1.014 48 L CA 0.007 54.855 54.840 0.013 0.000 0.815 48 L CB 1.566 43.635 42.059 0.017 0.000 1.247 48 L HN 0.737 nan 8.230 nan 0.000 0.421 49 L N 1.880 123.119 121.223 0.027 0.000 2.409 49 L HA 0.840 4.315 4.340 -1.443 0.000 0.262 49 L C -0.698 176.196 176.870 0.040 0.000 0.992 49 L CA 0.123 54.990 54.840 0.044 0.000 0.817 49 L CB 2.189 44.274 42.059 0.043 0.000 1.350 49 L HN 0.678 nan 8.230 nan 0.000 0.411 50 S N 1.513 117.229 115.700 0.025 0.000 2.819 50 S HA 1.025 4.629 4.470 -1.443 0.000 0.299 50 S C -0.787 173.757 174.600 -0.094 0.000 1.192 50 S CA 0.049 58.183 58.200 -0.110 0.000 0.847 50 S CB 1.935 64.993 63.200 -0.236 0.000 1.224 50 S HN 1.212 nan 8.310 nan 0.000 0.537 51 G N -1.064 107.513 108.800 -0.371 0.000 2.316 51 G HA2 0.572 3.666 3.960 -1.443 0.000 0.296 51 G HA3 0.572 3.666 3.960 -1.443 0.000 0.296 51 G C -0.409 174.529 174.900 0.065 0.000 1.399 51 G CA 0.272 45.303 45.100 -0.115 0.000 0.833 51 G HN 1.642 nan 8.290 nan 0.000 0.565 52 G N -1.864 107.080 108.800 0.239 0.000 2.317 52 G HA2 0.671 3.766 3.960 -1.443 0.000 0.293 52 G HA3 0.671 3.766 3.960 -1.443 0.000 0.293 52 G C 0.191 175.229 174.900 0.230 0.000 1.287 52 G CA 0.356 45.634 45.100 0.297 0.000 0.850 52 G HN 1.865 nan 8.290 nan 0.000 0.515 53 G N -0.071 108.843 108.800 0.191 0.000 2.554 53 G HA2 0.453 3.547 3.960 -1.443 0.000 0.238 53 G HA3 0.453 3.547 3.960 -1.443 0.000 0.238 53 G C 0.651 175.663 174.900 0.186 0.000 1.259 53 G CA 0.905 46.096 45.100 0.151 0.000 0.843 53 G HN 0.981 nan 8.290 nan 0.000 0.582 54 S N -0.567 115.188 115.700 0.093 0.000 2.576 54 S HA 0.436 4.041 4.470 -1.443 0.000 0.272 54 S C 1.448 176.077 174.600 0.048 0.000 1.352 54 S CA 1.157 59.390 58.200 0.056 0.000 1.021 54 S CB 0.893 64.081 63.200 -0.019 0.000 0.887 54 S HN 1.958 nan 8.310 nan 0.000 0.542 55 G N 1.776 110.606 108.800 0.050 0.000 2.192 55 G HA2 -0.196 2.899 3.960 -1.443 0.000 0.193 55 G HA3 -0.196 2.899 3.960 -1.443 0.000 0.193 55 G C 0.043 175.093 174.900 0.249 0.000 0.999 55 G CA 0.035 45.169 45.100 0.056 0.000 0.659 55 G HN 0.689 nan 8.290 nan 0.000 0.503 56 N N 0.522 119.347 118.700 0.209 0.000 2.275 56 N HA 0.347 4.221 4.740 -1.443 0.000 0.236 56 N C -0.194 175.363 175.510 0.077 0.000 1.154 56 N CA -0.396 52.744 53.050 0.149 0.000 0.866 56 N CB 0.570 39.132 38.487 0.126 0.000 1.093 56 N HN 0.377 nan 8.380 nan 0.000 0.515 57 E N 1.641 121.873 120.200 0.054 0.000 2.452 57 E HA -0.022 3.462 4.350 -1.443 0.000 0.261 57 E C -1.461 175.123 176.600 -0.026 0.000 0.987 57 E CA -1.077 55.323 56.400 -0.001 0.000 0.926 57 E CB 0.654 30.348 29.700 -0.011 0.000 0.934 57 E HN 0.172 nan 8.360 nan 0.000 0.452 58 P HA -0.047 nan 4.420 nan 0.000 0.249 58 P C -0.035 177.100 177.300 -0.275 0.000 1.229 58 P CA 0.330 63.291 63.100 -0.232 0.000 0.788 58 P CB 0.312 31.771 31.700 -0.401 0.000 1.072 59 M N 1.082 120.674 119.600 -0.012 0.000 2.251 59 M HA 0.044 3.659 4.480 -1.443 0.000 0.346 59 M C 0.742 177.038 176.300 -0.007 0.000 1.499 59 M CA 0.381 55.699 55.300 0.030 0.000 1.128 59 M CB 0.204 32.770 32.600 -0.057 0.000 1.809 59 M HN -0.010 nan 8.290 nan 0.000 0.464 60 H N 2.797 121.967 119.070 0.168 0.000 2.874 60 H HA 0.100 3.790 4.556 -1.443 0.000 0.264 60 H C 1.543 176.937 175.328 0.109 0.000 1.007 60 H CA 0.312 56.502 56.048 0.236 0.000 1.207 60 H CB 0.431 30.330 29.762 0.229 0.000 1.487 60 H HN 0.793 nan 8.280 nan 0.000 0.505 61 C N 0.906 120.282 119.300 0.127 0.000 2.437 61 C HA -0.001 3.594 4.460 -1.443 0.000 0.283 61 C C 2.683 177.618 174.990 -0.092 0.000 1.424 61 C CA 1.063 60.111 59.018 0.049 0.000 1.782 61 C CB -1.254 26.516 27.740 0.050 0.000 1.833 61 C HN 0.622 nan 8.230 nan 0.000 0.532 62 G N -1.617 107.017 108.800 -0.276 0.000 2.813 62 G HA2 -0.040 3.054 3.960 -1.443 0.000 0.209 62 G HA3 -0.040 3.054 3.960 -1.443 0.000 0.209 62 G C 0.827 175.424 174.900 -0.504 0.000 1.150 62 G CA 0.202 45.033 45.100 -0.449 0.000 0.785 62 G HN 0.678 nan 8.290 nan 0.000 0.535 63 Y N 0.031 120.337 120.300 0.009 0.000 2.571 63 Y HA 0.434 4.119 4.550 -1.441 0.000 0.275 63 Y C 0.641 176.538 175.900 -0.006 0.000 1.179 63 Y CA -0.830 57.271 58.100 0.001 0.000 1.242 63 Y CB 0.361 38.848 38.460 0.044 0.000 1.126 63 Y HN -0.006 nan 8.280 nan 0.000 0.524 64 I N 1.277 121.888 120.570 0.069 0.000 2.337 64 I HA 0.502 3.806 4.170 -1.443 0.000 0.291 64 I C 0.695 176.819 176.117 0.011 0.000 1.046 64 I CA 0.283 61.615 61.300 0.054 0.000 1.324 64 I CB 0.486 38.515 38.000 0.049 0.000 1.409 64 I HN 0.278 nan 8.210 nan 0.000 0.494 65 G N 4.755 113.567 108.800 0.019 0.000 2.315 65 G HA2 0.082 3.177 3.960 -1.443 0.000 0.294 65 G HA3 0.082 3.177 3.960 -1.443 0.000 0.294 65 G C -1.570 173.335 174.900 0.009 0.000 1.300 65 G CA -0.840 44.265 45.100 0.010 0.000 0.843 65 G HN 0.486 nan 8.290 nan 0.000 0.527 66 Q N -0.079 119.737 119.800 0.027 0.000 2.263 66 Q HA 0.398 3.872 4.340 -1.443 0.000 0.289 66 Q C 1.342 177.336 176.000 -0.010 0.000 1.061 66 Q CA 1.734 57.555 55.803 0.029 0.000 0.927 66 Q CB 0.132 28.909 28.738 0.065 0.000 1.154 66 Q HN 2.342 nan 8.270 nan 0.000 0.378 67 G N 2.861 111.641 108.800 -0.034 0.000 2.176 67 G HA2 -0.287 2.807 3.960 -1.443 0.000 0.253 67 G HA3 -0.287 2.807 3.960 -1.443 0.000 0.253 67 G C -0.124 174.711 174.900 -0.109 0.000 0.979 67 G CA 0.500 45.547 45.100 -0.088 0.000 0.641 67 G HN 0.642 nan 8.290 nan 0.000 0.530 68 M N -1.351 118.209 119.600 -0.067 0.000 2.171 68 M HA 0.637 4.252 4.480 -1.443 0.000 0.428 68 M C -0.381 175.922 176.300 0.005 0.000 2.095 68 M CA -0.568 54.705 55.300 -0.046 0.000 1.282 68 M CB 0.385 32.954 32.600 -0.051 0.000 3.146 68 M HN 0.002 nan 8.290 nan 0.000 0.859 69 L N 1.163 122.415 121.223 0.049 0.000 2.426 69 L HA 0.206 3.680 4.340 -1.443 0.000 0.271 69 L C 0.841 177.741 176.870 0.051 0.000 1.169 69 L CA -0.289 54.590 54.840 0.065 0.000 0.836 69 L CB 1.072 43.202 42.059 0.119 0.000 1.112 69 L HN 0.666 nan 8.230 nan 0.000 0.465 70 S N 0.740 116.465 115.700 0.043 0.000 2.446 70 S HA 0.173 3.777 4.470 -1.443 0.000 0.225 70 S C 0.567 175.206 174.600 0.065 0.000 1.016 70 S CA 0.576 58.800 58.200 0.041 0.000 0.943 70 S CB 0.325 63.538 63.200 0.021 0.000 0.786 70 S HN 0.900 nan 8.310 nan 0.000 0.508 71 G N -0.368 108.477 108.800 0.074 0.000 2.559 71 G HA2 0.677 3.772 3.960 -1.443 0.000 0.291 71 G HA3 0.677 3.772 3.960 -1.443 0.000 0.291 71 G C -2.046 172.920 174.900 0.110 0.000 1.424 71 G CA -0.079 45.086 45.100 0.108 0.000 0.786 71 G HN 0.401 nan 8.290 nan 0.000 0.485 72 A N -1.387 121.519 122.820 0.143 0.000 2.606 72 A HA 0.678 4.133 4.320 -1.443 0.000 0.293 72 A C -1.203 176.473 177.584 0.153 0.000 1.082 72 A CA -0.457 51.660 52.037 0.133 0.000 0.685 72 A CB 1.371 20.476 19.000 0.175 0.000 1.284 72 A HN 1.485 nan 8.150 nan 0.000 0.408 73 C N 3.109 122.481 119.300 0.120 0.000 2.437 73 C HA 0.630 4.225 4.460 -1.443 0.000 0.307 73 C C -2.540 172.516 174.990 0.110 0.000 1.093 73 C CA -1.019 58.066 59.018 0.112 0.000 1.463 73 C CB 0.586 28.338 27.740 0.020 0.000 1.926 73 C HN 0.651 nan 8.230 nan 0.000 0.420 74 P HA 0.410 nan 4.420 nan 0.000 0.281 74 P C 0.110 177.455 177.300 0.075 0.000 1.249 74 P CA 0.473 63.643 63.100 0.117 0.000 0.810 74 P CB 1.405 33.171 31.700 0.110 0.000 1.008 75 G N 1.043 109.884 108.800 0.068 0.000 2.736 75 G HA2 0.307 3.402 3.960 -1.443 0.000 0.229 75 G HA3 0.307 3.402 3.960 -1.443 0.000 0.229 75 G C -0.224 174.683 174.900 0.011 0.000 1.380 75 G CA -0.360 44.757 45.100 0.028 0.000 1.040 75 G HN 0.372 nan 8.290 nan 0.000 0.568 76 E N -0.474 119.716 120.200 -0.016 0.000 2.405 76 E HA 0.142 3.627 4.350 -1.443 0.000 0.253 76 E C 0.569 177.132 176.600 -0.062 0.000 1.257 76 E CA -0.548 55.827 56.400 -0.041 0.000 0.960 76 E CB 0.591 30.261 29.700 -0.050 0.000 1.077 76 E HN 0.096 nan 8.360 nan 0.000 0.512 77 I N 2.165 122.663 120.570 -0.121 0.000 2.845 77 I HA -0.192 3.113 4.170 -1.443 0.000 0.290 77 I C 0.464 176.472 176.117 -0.181 0.000 1.202 77 I CA 0.563 61.711 61.300 -0.253 0.000 1.406 77 I CB -1.284 36.505 38.000 -0.351 0.000 1.383 77 I HN 0.455 nan 8.210 nan 0.000 0.549 78 F N 2.905 122.812 119.950 -0.072 0.000 3.100 78 F HA -0.256 3.406 4.527 -1.440 0.000 0.284 78 F C 0.682 176.247 175.800 -0.391 0.000 0.875 78 F CA 0.520 58.389 58.000 -0.217 0.000 1.039 78 F CB -2.683 36.200 39.000 -0.196 0.000 1.111 78 F HN 0.445 nan 8.300 nan 0.000 0.575 79 T N -1.160 113.351 114.554 -0.073 0.000 2.848 79 T HA 0.451 3.936 4.350 -1.443 0.000 0.285 79 T C 0.043 174.707 174.700 -0.060 0.000 0.995 79 T CA -0.444 61.581 62.100 -0.125 0.000 0.970 79 T CB 2.336 71.146 68.868 -0.097 0.000 0.976 79 T HN 0.182 nan 8.240 nan 0.000 0.441 80 S N 3.897 119.561 115.700 -0.060 0.000 2.558 80 S HA 0.179 3.783 4.470 -1.443 0.000 0.288 80 S C -2.095 172.498 174.600 -0.011 0.000 1.318 80 S CA -0.951 57.254 58.200 0.009 0.000 1.056 80 S CB -0.011 63.206 63.200 0.028 0.000 0.853 80 S HN 0.437 nan 8.310 nan 0.000 0.505 81 P HA 0.142 nan 4.420 nan 0.000 0.271 81 P C -0.193 177.045 177.300 -0.104 0.000 1.216 81 P CA -0.353 62.716 63.100 -0.051 0.000 0.776 81 P CB 0.070 31.730 31.700 -0.066 0.000 0.881 82 T N 0.559 115.068 114.554 -0.075 0.000 2.900 82 T HA 0.137 3.622 4.350 -1.443 0.000 0.307 82 T C -1.690 172.943 174.700 -0.113 0.000 1.065 82 T CA -1.277 60.775 62.100 -0.079 0.000 1.105 82 T CB -0.473 68.366 68.868 -0.047 0.000 0.979 82 T HN 0.258 nan 8.240 nan 0.000 0.544 83 P HA -0.060 nan 4.420 nan 0.000 0.223 83 P C 1.301 178.560 177.300 -0.067 0.000 1.151 83 P CA 0.817 63.845 63.100 -0.120 0.000 0.787 83 P CB -0.040 31.606 31.700 -0.090 0.000 0.788 84 D N 0.748 121.118 120.400 -0.049 0.000 2.144 84 D HA -0.198 3.576 4.640 -1.443 0.000 0.199 84 D C 1.490 177.805 176.300 0.025 0.000 0.984 84 D CA 1.370 55.367 54.000 -0.004 0.000 0.834 84 D CB -0.692 40.104 40.800 -0.008 0.000 0.955 84 D HN 0.172 nan 8.370 nan 0.000 0.465 85 K N 0.187 120.581 120.400 -0.010 0.000 2.025 85 K HA 0.002 3.457 4.320 -1.443 0.000 0.207 85 K C 2.496 178.993 176.600 -0.173 0.000 1.049 85 K CA 1.027 57.309 56.287 -0.008 0.000 0.933 85 K CB -0.065 32.453 32.500 0.031 0.000 0.714 85 K HN 0.206 nan 8.250 nan 0.000 0.438 86 I N 0.072 120.531 120.570 -0.186 0.000 2.202 86 I HA -0.254 3.051 4.170 -1.443 0.000 0.242 86 I C 2.219 178.226 176.117 -0.183 0.000 1.091 86 I CA 1.098 62.251 61.300 -0.244 0.000 1.368 86 I CB -0.279 37.477 38.000 -0.407 0.000 1.058 86 I HN 0.053 nan 8.210 nan 0.000 0.410 87 F N 2.088 121.901 119.950 -0.228 0.000 2.075 87 F HA -0.228 3.433 4.527 -1.443 0.000 0.297 87 F C 2.598 178.260 175.800 -0.231 0.000 1.113 87 F CA 1.738 59.626 58.000 -0.187 0.000 1.218 87 F CB -0.113 38.804 39.000 -0.138 0.000 0.984 87 F HN -0.028 nan 8.300 nan 0.000 0.472 88 E N -0.376 119.765 120.200 -0.098 0.000 2.077 88 E HA -0.236 3.249 4.350 -1.443 0.000 0.193 88 E C 2.488 178.640 176.600 -0.748 0.000 0.989 88 E CA 1.240 57.467 56.400 -0.287 0.000 0.800 88 E CB -1.357 28.302 29.700 -0.068 0.000 0.746 88 E HN 0.528 nan 8.360 nan 0.000 0.452 89 C N 0.883 119.544 119.300 -1.065 0.000 2.432 89 C HA -0.054 3.540 4.460 -1.443 0.000 0.277 89 C C 2.893 177.590 174.990 -0.489 0.000 1.249 89 C CA 1.230 59.627 59.018 -1.035 0.000 1.725 89 C CB -1.026 26.287 27.740 -0.711 0.000 2.028 89 C HN 0.491 nan 8.230 nan 0.000 0.477 90 A N 0.280 122.866 122.820 -0.391 0.000 1.892 90 A HA -0.202 3.252 4.320 -1.443 0.000 0.218 90 A C 2.244 179.641 177.584 -0.311 0.000 1.188 90 A CA 2.223 54.083 52.037 -0.295 0.000 0.631 90 A CB -0.625 18.205 19.000 -0.283 0.000 0.822 90 A HN 0.599 nan 8.150 nan 0.000 0.447 91 M N -1.251 118.100 119.600 -0.414 0.000 2.108 91 M HA -0.179 3.435 4.480 -1.443 0.000 0.261 91 M C 2.303 178.475 176.300 -0.213 0.000 1.066 91 M CA 2.012 57.110 55.300 -0.336 0.000 1.107 91 M CB -1.172 31.204 32.600 -0.374 0.000 1.356 91 M HN 0.591 nan 8.290 nan 0.000 0.406 92 Q N 0.602 120.269 119.800 -0.223 0.000 2.167 92 Q HA -0.091 3.383 4.340 -1.443 0.000 0.202 92 Q C 1.821 177.775 176.000 -0.076 0.000 0.970 92 Q CA 1.681 57.408 55.803 -0.125 0.000 0.855 92 Q CB -0.213 28.444 28.738 -0.135 0.000 0.911 92 Q HN 0.513 nan 8.270 nan 0.000 0.438 93 V N -2.425 117.428 119.914 -0.102 0.000 3.174 93 V HA 0.127 3.381 4.120 -1.443 0.000 0.254 93 V C 0.627 176.686 176.094 -0.059 0.000 1.120 93 V CA 0.387 62.655 62.300 -0.054 0.000 1.114 93 V CB -0.442 31.355 31.823 -0.042 0.000 0.756 93 V HN 0.130 nan 8.190 nan 0.000 0.467 94 D N 2.422 122.767 120.400 -0.091 0.000 2.472 94 D HA 0.251 4.026 4.640 -1.443 0.000 0.248 94 D C 1.006 177.269 176.300 -0.061 0.000 1.174 94 D CA 1.133 55.081 54.000 -0.085 0.000 0.883 94 D CB 1.104 41.835 40.800 -0.115 0.000 1.149 94 D HN 0.379 nan 8.370 nan 0.000 0.488 95 G N 2.047 110.817 108.800 -0.049 0.000 3.805 95 G HA2 0.444 3.539 3.960 -1.443 0.000 0.290 95 G HA3 0.444 3.539 3.960 -1.443 0.000 0.290 95 G C 0.986 175.863 174.900 -0.038 0.000 1.077 95 G CA 0.119 45.197 45.100 -0.036 0.000 0.852 95 G HN 0.900 nan 8.290 nan 0.000 0.531 96 G N 0.399 109.168 108.800 -0.051 0.000 2.194 96 G HA2 -0.226 2.869 3.960 -1.443 0.000 0.236 96 G HA3 -0.226 2.869 3.960 -1.443 0.000 0.236 96 G C 0.787 175.653 174.900 -0.057 0.000 0.987 96 G CA 0.350 45.419 45.100 -0.051 0.000 0.635 96 G HN 0.375 nan 8.290 nan 0.000 0.520 97 E N 0.728 120.894 120.200 -0.056 0.000 2.501 97 E HA 0.446 3.931 4.350 -1.443 0.000 0.201 97 E C 1.340 177.891 176.600 -0.083 0.000 1.016 97 E CA 0.886 57.251 56.400 -0.058 0.000 0.920 97 E CB 0.499 30.177 29.700 -0.037 0.000 1.023 97 E HN 1.788 nan 8.360 nan 0.000 0.474 98 G N 0.193 108.936 108.800 -0.096 0.000 2.710 98 G HA2 -0.175 2.920 3.960 -1.443 0.000 0.668 98 G HA3 -0.175 2.920 3.960 -1.443 0.000 0.668 98 G C -0.785 174.065 174.900 -0.082 0.000 1.320 98 G CA -0.501 44.529 45.100 -0.117 0.000 0.860 98 G HN 0.040 nan 8.290 nan 0.000 0.538 99 V N 0.286 120.155 119.914 -0.074 0.000 2.577 99 V HA 0.663 3.918 4.120 -1.443 0.000 0.303 99 V C -0.212 175.877 176.094 -0.009 0.000 1.042 99 V CA -0.688 61.584 62.300 -0.047 0.000 0.872 99 V CB 1.589 33.371 31.823 -0.070 0.000 0.998 99 V HN 1.134 nan 8.190 nan 0.000 0.423 100 L N 6.251 127.478 121.223 0.008 0.000 2.280 100 L HA 0.600 4.074 4.340 -1.443 0.000 0.287 100 L C -0.654 176.237 176.870 0.035 0.000 1.023 100 L CA 0.090 54.952 54.840 0.035 0.000 0.819 100 L CB 1.035 43.112 42.059 0.030 0.000 1.212 100 L HN 0.550 nan 8.230 nan 0.000 0.420 101 L N 6.601 127.857 121.223 0.055 0.000 2.264 101 L HA 0.452 3.926 4.340 -1.443 0.000 0.289 101 L C -0.407 176.427 176.870 -0.059 0.000 1.044 101 L CA -0.379 54.482 54.840 0.036 0.000 0.807 101 L CB 1.185 43.327 42.059 0.138 0.000 1.192 101 L HN 0.549 nan 8.230 nan 0.000 0.425 102 I N 4.816 125.308 120.570 -0.131 0.000 2.336 102 I HA 0.380 3.685 4.170 -1.443 0.000 0.292 102 I C -0.306 175.593 176.117 -0.363 0.000 0.991 102 I CA -0.066 61.140 61.300 -0.156 0.000 1.227 102 I CB 1.348 39.313 38.000 -0.060 0.000 1.366 102 I HN 0.431 nan 8.210 nan 0.000 0.466 103 I N 6.478 126.859 120.570 -0.315 0.000 2.499 103 I HA 0.351 3.656 4.170 -1.443 0.000 0.288 103 I C -0.381 175.652 176.117 -0.139 0.000 1.048 103 I CA -0.808 60.234 61.300 -0.431 0.000 1.062 103 I CB 1.534 39.248 38.000 -0.477 0.000 1.238 103 I HN 0.399 nan 8.210 nan 0.000 0.426 104 K N 3.263 123.654 120.400 -0.015 0.000 2.218 104 K HA 0.209 3.664 4.320 -1.443 0.000 0.276 104 K C -0.065 176.539 176.600 0.006 0.000 1.022 104 K CA -0.676 55.658 56.287 0.077 0.000 0.946 104 K CB 0.724 33.419 32.500 0.325 0.000 1.000 104 K HN 0.366 nan 8.250 nan 0.000 0.468 105 N N 3.031 121.601 118.700 -0.218 0.000 2.549 105 N HA 0.031 3.906 4.740 -1.443 0.000 0.267 105 N C -1.718 173.430 175.510 -0.604 0.000 1.182 105 N CA 0.349 53.225 53.050 -0.291 0.000 1.019 105 N CB -0.240 38.106 38.487 -0.236 0.000 1.380 105 N HN 0.329 nan 8.380 nan 0.000 0.505 106 Y N -0.912 119.443 120.300 0.092 0.000 2.512 106 Y HA 0.192 3.879 4.550 -1.437 0.000 0.348 106 Y C 1.890 177.839 175.900 0.081 0.000 0.990 106 Y CA -0.949 57.218 58.100 0.111 0.000 1.033 106 Y CB 1.459 40.000 38.460 0.135 0.000 1.259 106 Y HN 0.309 nan 8.280 nan 0.000 0.461 107 T N -2.231 112.450 114.554 0.212 0.000 2.720 107 T HA -0.155 3.329 4.350 -1.443 0.000 0.268 107 T C 1.981 176.743 174.700 0.102 0.000 1.037 107 T CA 1.614 63.786 62.100 0.120 0.000 1.144 107 T CB -0.776 68.153 68.868 0.102 0.000 0.864 107 T HN 0.892 nan 8.240 nan 0.000 0.444 108 G N 1.197 110.059 108.800 0.104 0.000 2.422 108 G HA2 -0.150 2.945 3.960 -1.443 0.000 0.218 108 G HA3 -0.150 2.945 3.960 -1.443 0.000 0.218 108 G C 1.326 176.294 174.900 0.114 0.000 1.146 108 G CA 0.966 46.105 45.100 0.064 0.000 0.769 108 G HN 0.490 nan 8.290 nan 0.000 0.547 109 D N 0.541 121.062 120.400 0.200 0.000 2.097 109 D HA -0.068 3.706 4.640 -1.443 0.000 0.197 109 D C 2.591 179.095 176.300 0.339 0.000 0.984 109 D CA 0.217 54.416 54.000 0.332 0.000 0.826 109 D CB -0.105 40.921 40.800 0.378 0.000 0.973 109 D HN 0.140 nan 8.370 nan 0.000 0.460 110 I N 0.595 121.276 120.570 0.186 0.000 2.091 110 I HA -0.229 3.075 4.170 -1.443 0.000 0.239 110 I C 2.430 178.591 176.117 0.072 0.000 1.061 110 I CA 0.864 62.220 61.300 0.094 0.000 1.317 110 I CB -1.031 36.977 38.000 0.014 0.000 1.031 110 I HN 0.096 nan 8.210 nan 0.000 0.401 111 L N 1.328 122.579 121.223 0.046 0.000 2.012 111 L HA -0.212 3.262 4.340 -1.443 0.000 0.210 111 L C 2.126 179.012 176.870 0.028 0.000 1.073 111 L CA 1.964 56.809 54.840 0.008 0.000 0.748 111 L CB -0.974 41.088 42.059 0.005 0.000 0.891 111 L HN 0.229 nan 8.230 nan 0.000 0.431 112 N N -1.187 117.534 118.700 0.035 0.000 2.216 112 N HA -0.120 3.755 4.740 -1.443 0.000 0.183 112 N C 1.786 177.247 175.510 -0.083 0.000 1.017 112 N CA 1.357 54.380 53.050 -0.045 0.000 0.861 112 N CB -0.416 38.006 38.487 -0.108 0.000 0.986 112 N HN 0.331 nan 8.380 nan 0.000 0.428 113 F N 1.713 121.681 119.950 0.030 0.000 2.186 113 F HA -0.034 3.628 4.527 -1.441 0.000 0.299 113 F C 2.259 178.118 175.800 0.097 0.000 1.090 113 F CA 0.934 58.966 58.000 0.052 0.000 1.307 113 F CB -0.061 38.973 39.000 0.056 0.000 1.019 113 F HN 0.074 nan 8.300 nan 0.000 0.489 114 E N -0.529 119.815 120.200 0.241 0.000 2.085 114 E HA -0.184 3.301 4.350 -1.443 0.000 0.194 114 E C 2.110 178.882 176.600 0.287 0.000 0.994 114 E CA 1.807 58.356 56.400 0.247 0.000 0.801 114 E CB -0.309 29.297 29.700 -0.157 0.000 0.743 114 E HN 0.334 nan 8.360 nan 0.000 0.453 115 T N 0.678 115.308 114.554 0.127 0.000 2.777 115 T HA -0.103 3.382 4.350 -1.443 0.000 0.266 115 T C 1.959 176.691 174.700 0.053 0.000 1.040 115 T CA 1.172 63.318 62.100 0.076 0.000 1.141 115 T CB -0.137 68.738 68.868 0.012 0.000 0.868 115 T HN 0.232 nan 8.240 nan 0.000 0.444 116 A N 1.307 124.154 122.820 0.046 0.000 1.898 116 A HA -0.082 3.372 4.320 -1.443 0.000 0.216 116 A C 2.552 180.172 177.584 0.061 0.000 1.181 116 A CA 1.931 54.016 52.037 0.079 0.000 0.620 116 A CB -1.248 17.756 19.000 0.005 0.000 0.819 116 A HN 0.450 nan 8.150 nan 0.000 0.442 117 T N -0.366 114.199 114.554 0.019 0.000 2.684 117 T HA -0.193 3.291 4.350 -1.443 0.000 0.267 117 T C 1.866 176.217 174.700 -0.582 0.000 1.036 117 T CA 1.714 63.695 62.100 -0.198 0.000 1.148 117 T CB -0.240 68.571 68.868 -0.095 0.000 0.863 117 T HN 0.707 nan 8.240 nan 0.000 0.436 118 E N 0.358 120.232 120.200 -0.542 0.000 2.072 118 E HA -0.053 3.432 4.350 -1.443 0.000 0.191 118 E C 2.221 178.697 176.600 -0.208 0.000 0.985 118 E CA 0.645 56.632 56.400 -0.688 0.000 0.801 118 E CB -0.173 29.365 29.700 -0.269 0.000 0.750 118 E HN 0.366 nan 8.360 nan 0.000 0.452 119 L N 0.708 121.909 121.223 -0.037 0.000 2.093 119 L HA -0.145 3.330 4.340 -1.443 0.000 0.208 119 L C 2.374 179.391 176.870 0.245 0.000 1.085 119 L CA 0.800 55.691 54.840 0.085 0.000 0.755 119 L CB -0.164 41.905 42.059 0.017 0.000 0.904 119 L HN 0.317 nan 8.230 nan 0.000 0.435 120 L N -0.941 120.410 121.223 0.214 0.000 2.012 120 L HA -0.312 3.162 4.340 -1.443 0.000 0.210 120 L C 2.542 179.418 176.870 0.009 0.000 1.073 120 L CA 1.649 56.518 54.840 0.048 0.000 0.748 120 L CB -0.756 41.220 42.059 -0.138 0.000 0.891 120 L HN 0.377 nan 8.230 nan 0.000 0.431 121 H N 0.134 119.143 119.070 -0.102 0.000 2.352 121 H HA -0.207 3.484 4.556 -1.441 0.000 0.299 121 H C 1.741 177.115 175.328 0.077 0.000 1.097 121 H CA 2.089 58.150 56.048 0.021 0.000 1.311 121 H CB 0.071 29.916 29.762 0.139 0.000 1.377 121 H HN 0.266 nan 8.280 nan 0.000 0.504 122 D N -0.525 119.977 120.400 0.170 0.000 2.312 122 D HA -0.049 3.726 4.640 -1.443 0.000 0.211 122 D C 1.222 177.557 176.300 0.059 0.000 0.964 122 D CA 0.950 55.025 54.000 0.125 0.000 0.877 122 D CB 0.001 40.889 40.800 0.147 0.000 0.924 122 D HN 0.355 nan 8.370 nan 0.000 0.515 123 S N -0.678 115.066 115.700 0.073 0.000 2.614 123 S HA 0.350 3.955 4.470 -1.443 0.000 0.230 123 S C 1.479 176.072 174.600 -0.013 0.000 0.952 123 S CA 0.248 58.492 58.200 0.073 0.000 0.949 123 S CB 0.782 64.105 63.200 0.206 0.000 0.786 123 S HN 0.375 nan 8.310 nan 0.000 0.478 124 G N 1.007 109.764 108.800 -0.070 0.000 2.143 124 G HA2 -0.241 2.854 3.960 -1.443 0.000 0.249 124 G HA3 -0.241 2.854 3.960 -1.443 0.000 0.249 124 G C 0.006 174.833 174.900 -0.122 0.000 0.981 124 G CA -0.054 44.983 45.100 -0.105 0.000 0.665 124 G HN 0.446 nan 8.290 nan 0.000 0.528 125 V N 0.917 120.753 119.914 -0.130 0.000 2.407 125 V HA 0.399 3.654 4.120 -1.443 0.000 0.278 125 V C 0.914 176.936 176.094 -0.121 0.000 1.037 125 V CA -0.682 61.537 62.300 -0.136 0.000 0.900 125 V CB 1.642 33.364 31.823 -0.169 0.000 0.983 125 V HN 0.380 nan 8.190 nan 0.000 0.459 126 K N 3.791 124.101 120.400 -0.151 0.000 2.412 126 K HA 0.429 3.883 4.320 -1.443 0.000 0.284 126 K C -0.908 175.593 176.600 -0.164 0.000 1.046 126 K CA 0.103 56.255 56.287 -0.225 0.000 0.999 126 K CB 0.762 33.057 32.500 -0.341 0.000 0.941 126 K HN 0.518 nan 8.250 nan 0.000 0.474 127 V N 3.346 123.234 119.914 -0.042 0.000 2.851 127 V HA 0.514 3.769 4.120 -1.443 0.000 0.307 127 V C -1.118 175.147 176.094 0.285 0.000 1.129 127 V CA -0.249 62.087 62.300 0.060 0.000 0.932 127 V CB 2.236 34.053 31.823 -0.010 0.000 1.024 127 V HN 0.995 nan 8.190 nan 0.000 0.426 128 T N 3.097 117.797 114.554 0.243 0.000 2.647 128 T HA 0.805 4.290 4.350 -1.443 0.000 0.295 128 T C -0.765 174.087 174.700 0.252 0.000 1.126 128 T CA 0.352 62.666 62.100 0.357 0.000 1.040 128 T CB 1.999 71.114 68.868 0.411 0.000 1.472 128 T HN 1.279 nan 8.240 nan 0.000 0.500 129 T N -0.716 114.015 114.554 0.295 0.000 2.906 129 T HA 0.768 4.252 4.350 -1.443 0.000 0.295 129 T C -1.342 173.466 174.700 0.180 0.000 1.061 129 T CA -0.654 61.591 62.100 0.241 0.000 1.000 129 T CB 1.444 70.526 68.868 0.358 0.000 1.103 129 T HN 0.462 nan 8.240 nan 0.000 0.486 130 V N 2.128 122.099 119.914 0.095 0.000 2.531 130 V HA 0.539 3.793 4.120 -1.443 0.000 0.301 130 V C -0.315 175.797 176.094 0.030 0.000 1.034 130 V CA -0.827 61.510 62.300 0.063 0.000 0.865 130 V CB 1.817 33.655 31.823 0.026 0.000 0.995 130 V HN 0.931 nan 8.190 nan 0.000 0.424 131 V N 5.781 125.725 119.914 0.050 0.000 2.481 131 V HA 0.485 3.740 4.120 -1.443 0.000 0.286 131 V C -0.155 175.939 176.094 -0.001 0.000 1.042 131 V CA -0.506 61.803 62.300 0.014 0.000 0.928 131 V CB 1.775 33.622 31.823 0.040 0.000 0.986 131 V HN 0.590 nan 8.190 nan 0.000 0.462 132 I N 5.047 125.602 120.570 -0.025 0.000 2.339 132 I HA 0.427 3.732 4.170 -1.443 0.000 0.290 132 I C -0.390 175.691 176.117 -0.060 0.000 0.994 132 I CA -0.419 60.864 61.300 -0.029 0.000 1.191 132 I CB 1.479 39.472 38.000 -0.012 0.000 1.343 132 I HN 0.758 nan 8.210 nan 0.000 0.458 133 D N 4.597 124.964 120.400 -0.055 0.000 2.772 133 D HA 0.067 3.842 4.640 -1.443 0.000 0.326 133 D C 0.327 176.564 176.300 -0.105 0.000 1.207 133 D CA -0.403 53.547 54.000 -0.082 0.000 0.777 133 D CB 0.305 41.095 40.800 -0.017 0.000 1.169 133 D HN 0.488 nan 8.370 nan 0.000 0.506 134 D N -1.079 119.254 120.400 -0.112 0.000 2.271 134 D HA -0.114 3.661 4.640 -1.443 0.000 0.206 134 D C 0.236 176.455 176.300 -0.136 0.000 0.967 134 D CA -0.091 53.832 54.000 -0.127 0.000 0.867 134 D CB -0.075 40.667 40.800 -0.097 0.000 0.960 134 D HN 0.180 nan 8.370 nan 0.000 0.509 135 D N 1.836 122.153 120.400 -0.139 0.000 2.368 135 D HA -0.060 3.714 4.640 -1.443 0.000 0.268 135 D C 1.690 177.877 176.300 -0.188 0.000 1.298 135 D CA -0.056 53.858 54.000 -0.143 0.000 0.938 135 D CB 1.180 41.902 40.800 -0.130 0.000 1.101 135 D HN 0.016 nan 8.370 nan 0.000 0.509 136 V N 2.738 122.554 119.914 -0.163 0.000 3.305 136 V HA -0.023 3.232 4.120 -1.443 0.000 0.269 136 V C 1.911 177.900 176.094 -0.176 0.000 1.157 136 V CA 1.237 63.430 62.300 -0.179 0.000 1.157 136 V CB -0.641 31.122 31.823 -0.099 0.000 0.772 136 V HN 0.475 nan 8.190 nan 0.000 0.498 137 A N 0.761 123.477 122.820 -0.173 0.000 1.841 137 A HA 0.195 3.650 4.320 -1.443 0.000 0.214 137 A C 1.196 178.710 177.584 -0.117 0.000 1.195 137 A CA 1.995 53.938 52.037 -0.155 0.000 0.611 137 A CB -0.412 18.473 19.000 -0.192 0.000 0.835 137 A HN 0.770 nan 8.150 nan 0.000 0.443 138 V N -0.333 119.505 119.914 -0.127 0.000 2.686 138 V HA 0.350 3.605 4.120 -1.443 0.000 0.306 138 V C -0.390 175.638 176.094 -0.110 0.000 1.065 138 V CA -1.031 61.212 62.300 -0.096 0.000 0.894 138 V CB 1.722 33.501 31.823 -0.073 0.000 1.004 138 V HN 0.463 nan 8.190 nan 0.000 0.424 139 K N 2.935 123.285 120.400 -0.083 0.000 2.234 139 K HA 0.323 3.777 4.320 -1.443 0.000 0.282 139 K C -0.610 175.968 176.600 -0.038 0.000 1.039 139 K CA -0.127 56.123 56.287 -0.061 0.000 0.928 139 K CB 0.522 33.009 32.500 -0.022 0.000 1.039 139 K HN 0.812 nan 8.250 nan 0.000 0.470 140 D N 1.847 122.229 120.400 -0.031 0.000 2.848 140 D HA -0.161 3.614 4.640 -1.443 0.000 0.245 140 D C -0.182 176.101 176.300 -0.028 0.000 1.122 140 D CA 0.788 54.777 54.000 -0.019 0.000 0.769 140 D CB -1.120 39.673 40.800 -0.011 0.000 1.025 140 D HN 0.556 nan 8.370 nan 0.000 0.423 141 S N -0.709 114.972 115.700 -0.030 0.000 2.562 141 S HA 0.294 3.898 4.470 -1.443 0.000 0.256 141 S C 2.033 176.585 174.600 -0.081 0.000 1.248 141 S CA -0.439 57.733 58.200 -0.047 0.000 0.988 141 S CB 0.537 63.724 63.200 -0.022 0.000 1.035 141 S HN 0.368 nan 8.310 nan 0.000 0.548 142 L N -0.325 120.780 121.223 -0.197 0.000 2.083 142 L HA -0.059 3.415 4.340 -1.443 0.000 0.209 142 L C 0.671 177.361 176.870 -0.300 0.000 1.083 142 L CA 1.446 56.052 54.840 -0.390 0.000 0.752 142 L CB -0.391 41.192 42.059 -0.792 0.000 0.899 142 L HN 0.684 nan 8.230 nan 0.000 0.433 143 Y N -1.477 118.892 120.300 0.115 0.000 2.698 143 Y HA 0.283 3.967 4.550 -1.443 0.000 0.261 143 Y C -0.040 175.980 175.900 0.201 0.000 1.104 143 Y CA -0.636 57.554 58.100 0.149 0.000 1.145 143 Y CB 0.806 39.354 38.460 0.147 0.000 1.191 143 Y HN -0.134 nan 8.280 nan 0.000 0.564 144 T N 1.016 115.686 114.554 0.193 0.000 2.993 144 T HA 0.638 4.122 4.350 -1.443 0.000 0.312 144 T C -0.812 173.904 174.700 0.026 0.000 1.115 144 T CA -0.721 61.425 62.100 0.077 0.000 1.027 144 T CB 1.744 70.599 68.868 -0.022 0.000 1.116 144 T HN 0.158 nan 8.240 nan 0.000 0.464 145 A N 2.041 124.864 122.820 0.005 0.000 2.258 145 A HA 0.893 4.347 4.320 -1.443 0.000 0.316 145 A C 0.954 178.535 177.584 -0.005 0.000 1.279 145 A CA 0.405 52.442 52.037 0.000 0.000 0.876 145 A CB -0.260 18.739 19.000 -0.001 0.000 1.170 145 A HN 1.716 nan 8.150 nan 0.000 0.520 146 G N 2.319 111.126 108.800 0.012 0.000 2.503 146 G HA2 -0.149 2.945 3.960 -1.443 0.000 0.235 146 G HA3 -0.149 2.945 3.960 -1.443 0.000 0.235 146 G C -0.155 174.737 174.900 -0.013 0.000 1.179 146 G CA -0.229 44.910 45.100 0.064 0.000 0.944 146 G HN 0.926 nan 8.290 nan 0.000 0.580 147 R N 0.685 121.158 120.500 -0.044 0.000 2.407 147 R HA 0.525 4.000 4.340 -1.443 0.000 0.303 147 R C 0.613 176.790 176.300 -0.206 0.000 0.981 147 R CA -0.764 55.224 56.100 -0.186 0.000 0.905 147 R CB 1.136 31.211 30.300 -0.374 0.000 1.099 147 R HN 0.540 nan 8.270 nan 0.000 0.459 148 R N 0.404 120.770 120.500 -0.224 0.000 2.698 148 R HA 0.052 3.526 4.340 -1.443 0.000 0.266 148 R C 0.466 176.590 176.300 -0.292 0.000 1.026 148 R CA 0.235 56.134 56.100 -0.334 0.000 1.102 148 R CB 0.376 30.603 30.300 -0.122 0.000 0.978 148 R HN 0.679 nan 8.270 nan 0.000 0.436 149 G N 1.604 110.157 108.800 -0.412 0.000 2.347 149 G HA2 0.437 3.531 3.960 -1.443 0.000 0.314 149 G HA3 0.437 3.531 3.960 -1.443 0.000 0.314 149 G C 0.133 175.069 174.900 0.061 0.000 1.126 149 G CA -0.528 44.494 45.100 -0.130 0.000 0.929 149 G HN 0.464 nan 8.290 nan 0.000 0.441 150 V N 0.702 120.627 119.914 0.019 0.000 6.652 150 V HA 0.821 4.076 4.120 -1.443 0.000 0.274 150 V C 1.970 178.076 176.094 0.020 0.000 1.662 150 V CA 0.330 62.648 62.300 0.030 0.000 0.592 150 V CB 0.523 32.338 31.823 -0.013 0.000 1.533 150 V HN 0.730 nan 8.190 nan 0.000 0.374 151 A N 0.011 122.838 122.820 0.012 0.000 2.121 151 A HA -0.090 3.365 4.320 -1.443 0.000 0.218 151 A C 1.781 179.369 177.584 0.007 0.000 1.154 151 A CA 1.958 54.010 52.037 0.026 0.000 0.679 151 A CB -1.433 17.599 19.000 0.054 0.000 0.795 151 A HN 0.896 nan 8.150 nan 0.000 0.458 152 N N 0.047 118.743 118.700 -0.006 0.000 2.364 152 N HA -0.105 3.769 4.740 -1.443 0.000 0.183 152 N C 1.507 177.007 175.510 -0.016 0.000 1.022 152 N CA 1.728 54.768 53.050 -0.016 0.000 0.883 152 N CB -0.417 38.050 38.487 -0.034 0.000 0.965 152 N HN 0.442 nan 8.380 nan 0.000 0.438 153 T N -0.700 113.850 114.554 -0.008 0.000 2.665 153 T HA -0.141 3.343 4.350 -1.443 0.000 0.268 153 T C 1.954 176.618 174.700 -0.060 0.000 1.035 153 T CA 1.476 63.576 62.100 0.000 0.000 1.151 153 T CB -0.515 68.384 68.868 0.051 0.000 0.862 153 T HN 0.020 nan 8.240 nan 0.000 0.438 154 V N 1.528 121.369 119.914 -0.121 0.000 2.332 154 V HA -0.155 3.099 4.120 -1.443 0.000 0.248 154 V C 2.495 178.498 176.094 -0.152 0.000 1.055 154 V CA 1.597 63.724 62.300 -0.288 0.000 1.038 154 V CB -0.733 30.924 31.823 -0.276 0.000 0.651 154 V HN 0.456 nan 8.190 nan 0.000 0.450 155 L N -0.945 120.268 121.223 -0.017 0.000 2.109 155 L HA -0.103 3.371 4.340 -1.443 0.000 0.207 155 L C 2.357 179.291 176.870 0.106 0.000 1.086 155 L CA 1.423 56.335 54.840 0.121 0.000 0.760 155 L CB -0.466 41.633 42.059 0.066 0.000 0.910 155 L HN 0.261 nan 8.230 nan 0.000 0.437 156 I N -0.112 120.478 120.570 0.033 0.000 2.252 156 I HA -0.260 3.045 4.170 -1.443 0.000 0.245 156 I C 2.412 178.538 176.117 0.015 0.000 1.102 156 I CA 1.328 62.645 61.300 0.028 0.000 1.385 156 I CB -0.261 37.745 38.000 0.009 0.000 1.064 156 I HN 0.284 nan 8.210 nan 0.000 0.414 157 E N 0.712 120.899 120.200 -0.021 0.000 2.160 157 E HA -0.290 3.194 4.350 -1.443 0.000 0.195 157 E C 2.030 178.598 176.600 -0.053 0.000 0.991 157 E CA 1.265 57.643 56.400 -0.036 0.000 0.810 157 E CB 0.033 29.694 29.700 -0.066 0.000 0.742 157 E HN 0.232 nan 8.360 nan 0.000 0.466 158 K N 1.180 121.537 120.400 -0.071 0.000 2.007 158 K HA -0.107 3.347 4.320 -1.443 0.000 0.206 158 K C 1.869 178.448 176.600 -0.034 0.000 1.047 158 K CA 1.171 57.391 56.287 -0.112 0.000 0.937 158 K CB -0.420 31.971 32.500 -0.181 0.000 0.718 158 K HN 0.050 nan 8.250 nan 0.000 0.438 159 L N 0.329 121.595 121.223 0.073 0.000 2.017 159 L HA -0.154 3.320 4.340 -1.443 0.000 0.208 159 L C 2.350 179.251 176.870 0.051 0.000 1.073 159 L CA 1.144 56.048 54.840 0.107 0.000 0.745 159 L CB -0.527 41.630 42.059 0.162 0.000 0.894 159 L HN 0.010 nan 8.230 nan 0.000 0.432 160 V N 0.178 120.112 119.914 0.033 0.000 2.407 160 V HA -0.191 3.064 4.120 -1.443 0.000 0.248 160 V C 2.656 178.754 176.094 0.005 0.000 1.055 160 V CA 1.843 64.154 62.300 0.019 0.000 1.049 160 V CB -1.427 30.405 31.823 0.016 0.000 0.662 160 V HN 0.579 nan 8.190 nan 0.000 0.455 161 G N -0.015 108.779 108.800 -0.010 0.000 2.469 161 G HA2 -0.270 2.825 3.960 -1.443 0.000 0.219 161 G HA3 -0.270 2.825 3.960 -1.443 0.000 0.219 161 G C 1.757 176.638 174.900 -0.031 0.000 1.150 161 G CA 1.236 46.319 45.100 -0.027 0.000 0.763 161 G HN 0.623 nan 8.290 nan 0.000 0.561 162 A N 1.054 123.854 122.820 -0.032 0.000 1.898 162 A HA 0.321 3.776 4.320 -1.443 0.000 0.216 162 A C 2.839 180.425 177.584 0.004 0.000 1.181 162 A CA 2.192 54.216 52.037 -0.021 0.000 0.620 162 A CB -0.804 18.192 19.000 -0.007 0.000 0.819 162 A HN 0.823 nan 8.150 nan 0.000 0.442 163 A N 0.015 122.843 122.820 0.014 0.000 1.883 163 A HA 0.117 3.571 4.320 -1.443 0.000 0.217 163 A C 2.523 180.114 177.584 0.011 0.000 1.186 163 A CA 2.257 54.304 52.037 0.018 0.000 0.624 163 A CB -1.086 17.927 19.000 0.022 0.000 0.822 163 A HN 1.066 nan 8.150 nan 0.000 0.444 164 A N -0.349 122.474 122.820 0.006 0.000 1.877 164 A HA -0.177 3.277 4.320 -1.443 0.000 0.216 164 A C 1.985 179.570 177.584 0.002 0.000 1.186 164 A CA 2.217 54.256 52.037 0.003 0.000 0.620 164 A CB -0.530 18.470 19.000 0.001 0.000 0.822 164 A HN 0.535 nan 8.150 nan 0.000 0.443 165 E N 0.060 120.259 120.200 -0.001 0.000 2.153 165 E HA -0.188 3.297 4.350 -1.443 0.000 0.194 165 E C 2.068 178.672 176.600 0.006 0.000 0.988 165 E CA 1.455 57.855 56.400 0.000 0.000 0.811 165 E CB -0.280 29.417 29.700 -0.006 0.000 0.746 165 E HN 0.584 nan 8.360 nan 0.000 0.466 166 R N -1.098 119.407 120.500 0.009 0.000 2.148 166 R HA -0.057 3.417 4.340 -1.443 0.000 0.227 166 R C 0.941 177.248 176.300 0.011 0.000 1.103 166 R CA 1.303 57.411 56.100 0.013 0.000 0.983 166 R CB -0.057 30.254 30.300 0.018 0.000 0.874 166 R HN 0.312 nan 8.270 nan 0.000 0.451 167 G N 0.428 109.234 108.800 0.009 0.000 2.159 167 G HA2 -0.171 2.923 3.960 -1.443 0.000 0.170 167 G HA3 -0.171 2.923 3.960 -1.443 0.000 0.170 167 G C -0.845 174.061 174.900 0.009 0.000 1.007 167 G CA -0.062 45.042 45.100 0.007 0.000 0.672 167 G HN 0.372 nan 8.290 nan 0.000 0.507 168 D N 1.552 121.958 120.400 0.011 0.000 2.449 168 D HA 0.427 4.201 4.640 -1.443 0.000 0.236 168 D C 1.426 177.734 176.300 0.013 0.000 1.149 168 D CA 0.931 54.939 54.000 0.014 0.000 0.878 168 D CB 1.030 41.840 40.800 0.016 0.000 1.198 168 D HN 0.614 nan 8.370 nan 0.000 0.446 169 S N 0.973 116.684 115.700 0.018 0.000 2.608 169 S HA 0.025 3.630 4.470 -1.443 0.000 0.261 169 S C 1.178 175.794 174.600 0.026 0.000 1.314 169 S CA -0.779 57.434 58.200 0.021 0.000 0.992 169 S CB 0.679 63.900 63.200 0.034 0.000 0.935 169 S HN 0.420 nan 8.310 nan 0.000 0.564 170 L N 0.788 122.026 121.223 0.025 0.000 2.042 170 L HA -0.077 3.397 4.340 -1.443 0.000 0.210 170 L C 1.851 178.770 176.870 0.081 0.000 1.076 170 L CA 2.110 56.971 54.840 0.035 0.000 0.749 170 L CB -1.114 40.938 42.059 -0.012 0.000 0.893 170 L HN 0.758 nan 8.230 nan 0.000 0.432 171 D N -0.011 120.462 120.400 0.121 0.000 2.092 171 D HA -0.203 3.572 4.640 -1.443 0.000 0.193 171 D C 2.198 178.523 176.300 0.042 0.000 0.994 171 D CA 1.715 55.778 54.000 0.105 0.000 0.828 171 D CB -0.372 40.489 40.800 0.102 0.000 0.963 171 D HN 0.507 nan 8.370 nan 0.000 0.450 172 A N 0.570 123.410 122.820 0.034 0.000 1.908 172 A HA -0.205 3.249 4.320 -1.443 0.000 0.218 172 A C 2.609 180.203 177.584 0.015 0.000 1.181 172 A CA 1.539 53.586 52.037 0.018 0.000 0.627 172 A CB -1.038 17.973 19.000 0.019 0.000 0.818 172 A HN 0.364 nan 8.150 nan 0.000 0.445 173 C N -1.091 118.222 119.300 0.021 0.000 2.413 173 C HA 0.011 3.606 4.460 -1.443 0.000 0.276 173 C C 3.323 178.323 174.990 0.016 0.000 1.248 173 C CA 0.927 59.957 59.018 0.019 0.000 1.742 173 C CB -1.372 26.380 27.740 0.020 0.000 2.017 173 C HN 0.705 nan 8.230 nan 0.000 0.481 174 A N 0.165 122.997 122.820 0.021 0.000 1.897 174 A HA -0.159 3.295 4.320 -1.443 0.000 0.215 174 A C 2.005 179.573 177.584 -0.026 0.000 1.181 174 A CA 1.510 53.553 52.037 0.010 0.000 0.620 174 A CB -0.530 18.487 19.000 0.029 0.000 0.821 174 A HN 0.686 nan 8.150 nan 0.000 0.443 175 E N -0.681 119.499 120.200 -0.034 0.000 2.051 175 E HA -0.189 3.296 4.350 -1.443 0.000 0.192 175 E C 1.951 178.534 176.600 -0.029 0.000 0.991 175 E CA 1.243 57.611 56.400 -0.053 0.000 0.799 175 E CB -0.247 29.425 29.700 -0.045 0.000 0.748 175 E HN 0.506 nan 8.360 nan 0.000 0.449 176 L N 0.658 121.875 121.223 -0.010 0.000 2.012 176 L HA -0.098 3.377 4.340 -1.443 0.000 0.210 176 L C 2.170 179.041 176.870 0.002 0.000 1.073 176 L CA 2.393 57.234 54.840 0.002 0.000 0.748 176 L CB -0.995 41.072 42.059 0.014 0.000 0.891 176 L HN 0.116 nan 8.230 nan 0.000 0.431 177 G N -0.717 108.084 108.800 0.002 0.000 2.440 177 G HA2 -0.278 2.816 3.960 -1.443 0.000 0.218 177 G HA3 -0.278 2.816 3.960 -1.443 0.000 0.218 177 G C 1.719 176.617 174.900 -0.004 0.000 1.154 177 G CA 0.955 46.057 45.100 0.003 0.000 0.767 177 G HN 0.452 nan 8.290 nan 0.000 0.552 178 R N 0.183 120.673 120.500 -0.015 0.000 2.066 178 R HA 0.029 3.503 4.340 -1.443 0.000 0.232 178 R C 2.546 178.836 176.300 -0.016 0.000 1.131 178 R CA 1.306 57.394 56.100 -0.019 0.000 0.955 178 R CB -0.336 29.932 30.300 -0.054 0.000 0.851 178 R HN 0.314 nan 8.270 nan 0.000 0.432 179 K N 1.315 121.704 120.400 -0.018 0.000 2.032 179 K HA -0.153 3.302 4.320 -1.443 0.000 0.209 179 K C 2.120 178.715 176.600 -0.009 0.000 1.048 179 K CA 1.365 57.646 56.287 -0.011 0.000 0.927 179 K CB -0.142 32.354 32.500 -0.007 0.000 0.712 179 K HN 0.089 nan 8.250 nan 0.000 0.441 180 L N 0.822 122.041 121.223 -0.006 0.000 2.042 180 L HA -0.238 3.237 4.340 -1.443 0.000 0.210 180 L C 2.355 179.205 176.870 -0.033 0.000 1.076 180 L CA 1.688 56.522 54.840 -0.010 0.000 0.749 180 L CB -0.698 41.364 42.059 0.005 0.000 0.893 180 L HN 0.373 nan 8.230 nan 0.000 0.432 181 N N 0.179 118.862 118.700 -0.029 0.000 2.272 181 N HA -0.191 3.683 4.740 -1.443 0.000 0.185 181 N C 1.424 176.894 175.510 -0.066 0.000 1.014 181 N CA 1.032 54.056 53.050 -0.044 0.000 0.870 181 N CB -0.013 38.464 38.487 -0.018 0.000 0.975 181 N HN 0.230 nan 8.380 nan 0.000 0.433 182 N N -0.081 118.591 118.700 -0.045 0.000 2.398 182 N HA 0.029 3.903 4.740 -1.443 0.000 0.188 182 N C 0.170 175.637 175.510 -0.072 0.000 1.122 182 N CA 0.451 53.476 53.050 -0.042 0.000 0.866 182 N CB 0.383 38.869 38.487 -0.002 0.000 0.970 182 N HN 0.578 nan 8.380 nan 0.000 0.462 183 Q N -1.008 118.732 119.800 -0.100 0.000 2.140 183 Q HA 0.269 3.744 4.340 -1.443 0.000 0.227 183 Q C 0.429 176.364 176.000 -0.109 0.000 0.798 183 Q CA -0.178 55.599 55.803 -0.043 0.000 0.987 183 Q CB 1.700 30.446 28.738 0.012 0.000 1.161 183 Q HN 0.037 nan 8.270 nan 0.000 0.480 184 G N 0.465 109.086 108.800 -0.299 0.000 2.452 184 G HA2 0.577 3.672 3.960 -1.443 0.000 0.324 184 G HA3 0.577 3.672 3.960 -1.443 0.000 0.324 184 G C -1.131 173.504 174.900 -0.441 0.000 1.214 184 G CA -0.191 44.778 45.100 -0.218 0.000 0.947 184 G HN 0.113 nan 8.290 nan 0.000 0.478 185 H N 0.636 119.684 119.070 -0.037 0.000 2.934 185 H HA 0.482 4.169 4.556 -1.449 0.000 0.340 185 H C -0.890 174.404 175.328 -0.057 0.000 1.008 185 H CA -0.469 55.546 56.048 -0.056 0.000 1.317 185 H CB 2.224 31.947 29.762 -0.065 0.000 1.670 185 H HN 0.447 nan 8.280 nan 0.000 0.516 186 S N 2.836 118.546 115.700 0.018 0.000 2.599 186 S HA 0.663 4.267 4.470 -1.443 0.000 0.294 186 S C -0.475 174.085 174.600 -0.067 0.000 1.094 186 S CA -0.714 57.476 58.200 -0.016 0.000 0.931 186 S CB 2.417 65.598 63.200 -0.032 0.000 1.093 186 S HN 0.569 nan 8.310 nan 0.000 0.488 187 I N 0.647 121.164 120.570 -0.090 0.000 2.841 187 I HA 0.676 3.980 4.170 -1.443 0.000 0.298 187 I C -0.819 175.168 176.117 -0.217 0.000 1.304 187 I CA -0.309 60.881 61.300 -0.183 0.000 1.019 187 I CB 1.993 39.855 38.000 -0.230 0.000 1.282 187 I HN 0.829 nan 8.210 nan 0.000 0.432 188 G N 5.533 114.159 108.800 -0.291 0.000 2.605 188 G HA2 0.765 3.859 3.960 -1.443 0.000 0.296 188 G HA3 0.765 3.859 3.960 -1.443 0.000 0.296 188 G C -1.621 173.039 174.900 -0.400 0.000 1.304 188 G CA -0.582 44.330 45.100 -0.313 0.000 0.941 188 G HN 0.674 nan 8.290 nan 0.000 0.475 189 I N -2.148 118.169 120.570 -0.421 0.000 2.969 189 I HA 0.949 4.254 4.170 -1.443 0.000 0.307 189 I C -0.312 175.681 176.117 -0.208 0.000 1.149 189 I CA -1.713 59.402 61.300 -0.308 0.000 1.008 189 I CB 2.081 39.924 38.000 -0.262 0.000 1.232 189 I HN 0.890 nan 8.210 nan 0.000 0.435 190 A N 4.414 127.170 122.820 -0.106 0.000 2.435 190 A HA 0.830 4.284 4.320 -1.443 0.000 0.304 190 A C -0.154 177.397 177.584 -0.056 0.000 1.064 190 A CA -0.681 51.314 52.037 -0.070 0.000 0.727 190 A CB 1.350 20.321 19.000 -0.048 0.000 1.284 190 A HN 0.922 nan 8.150 nan 0.000 0.415 191 L N 1.011 122.187 121.223 -0.079 0.000 2.638 191 L HA 0.493 3.967 4.340 -1.443 0.000 0.232 191 L C 1.049 177.885 176.870 -0.056 0.000 1.099 191 L CA 0.604 55.380 54.840 -0.106 0.000 0.883 191 L CB 0.162 42.085 42.059 -0.227 0.000 1.136 191 L HN 0.851 nan 8.230 nan 0.000 0.492 207 A N 0.413 123.247 122.820 0.023 0.000 2.621 207 A HA 0.510 3.965 4.320 -1.443 0.000 0.267 207 A C -0.550 177.052 177.584 0.029 0.000 1.506 207 A CA -0.440 51.611 52.037 0.024 0.000 0.873 207 A CB 0.161 19.177 19.000 0.025 0.000 1.577 207 A HN 0.718 nan 8.150 nan 0.000 0.536 208 D N 1.611 122.031 120.400 0.033 0.000 2.487 208 D HA 0.019 3.794 4.640 -1.443 0.000 0.243 208 D C -0.331 176.007 176.300 0.064 0.000 1.154 208 D CA 0.570 54.595 54.000 0.043 0.000 0.876 208 D CB 0.081 40.905 40.800 0.041 0.000 1.161 208 D HN 0.452 nan 8.370 nan 0.000 0.478 209 N N 1.704 120.455 118.700 0.084 0.000 2.708 209 N HA -0.238 3.636 4.740 -1.443 0.000 0.249 209 N C -0.140 175.474 175.510 0.172 0.000 1.097 209 N CA 1.034 54.180 53.050 0.160 0.000 0.710 209 N CB -0.671 37.914 38.487 0.163 0.000 1.032 209 N HN 0.670 nan 8.380 nan 0.000 0.551 210 E N 0.266 120.533 120.200 0.111 0.000 2.227 210 E HA 0.592 4.077 4.350 -1.443 0.000 0.268 210 E C -0.207 176.445 176.600 0.087 0.000 0.907 210 E CA -0.780 55.682 56.400 0.104 0.000 0.786 210 E CB 1.188 30.927 29.700 0.064 0.000 1.191 210 E HN 0.281 nan 8.360 nan 0.000 0.411 211 M N 1.191 120.859 119.600 0.113 0.000 2.457 211 M HA 0.522 4.136 4.480 -1.443 0.000 0.300 211 M C -0.896 175.467 176.300 0.104 0.000 1.141 211 M CA -1.004 54.355 55.300 0.098 0.000 0.901 211 M CB 2.071 34.772 32.600 0.167 0.000 1.687 211 M HN 0.206 nan 8.290 nan 0.000 0.449 212 E N 2.295 122.535 120.200 0.067 0.000 2.166 212 E HA 0.291 3.776 4.350 -1.443 0.000 0.279 212 E C -1.984 174.674 176.600 0.097 0.000 1.095 212 E CA -0.055 56.386 56.400 0.068 0.000 0.888 212 E CB 0.448 30.158 29.700 0.017 0.000 1.041 212 E HN 0.548 nan 8.360 nan 0.000 0.414 213 F N 4.096 124.030 119.950 -0.027 0.000 2.410 213 F HA 0.484 4.144 4.527 -1.445 0.000 0.349 213 F C 1.056 176.826 175.800 -0.049 0.000 1.117 213 F CA 0.267 58.245 58.000 -0.037 0.000 1.104 213 F CB 1.101 40.092 39.000 -0.015 0.000 1.122 213 F HN 0.585 nan 8.300 nan 0.000 0.483 214 G N 4.347 112.761 108.800 -0.643 0.000 2.248 214 G HA2 -0.171 2.924 3.960 -1.443 0.000 0.252 214 G HA3 -0.171 2.924 3.960 -1.443 0.000 0.252 214 G C -0.556 174.202 174.900 -0.236 0.000 1.085 214 G CA -0.000 44.821 45.100 -0.465 0.000 0.845 214 G HN 0.871 nan 8.290 nan 0.000 0.494 215 V N 0.012 119.799 119.914 -0.212 0.000 2.953 215 V HA 0.802 4.056 4.120 -1.443 0.000 0.304 215 V C 1.340 177.352 176.094 -0.136 0.000 1.073 215 V CA 0.746 62.964 62.300 -0.137 0.000 1.064 215 V CB 1.503 33.258 31.823 -0.114 0.000 1.047 215 V HN 1.021 nan 8.190 nan 0.000 0.478 216 G N 3.029 111.764 108.800 -0.108 0.000 2.557 216 G HA2 0.438 3.532 3.960 -1.443 0.000 0.302 216 G HA3 0.438 3.532 3.960 -1.443 0.000 0.302 216 G C 0.398 175.184 174.900 -0.190 0.000 1.311 216 G CA -0.116 44.915 45.100 -0.114 0.000 1.030 216 G HN 1.116 nan 8.290 nan 0.000 0.509 217 I N -2.935 117.444 120.570 -0.319 0.000 3.928 217 I HA 0.372 3.677 4.170 -1.443 0.000 0.335 217 I C 0.672 176.281 176.117 -0.846 0.000 1.325 217 I CA -0.126 60.910 61.300 -0.440 0.000 1.107 217 I CB -0.037 37.745 38.000 -0.363 0.000 1.014 217 I HN 0.437 nan 8.210 nan 0.000 0.400 218 H N 1.005 119.744 119.070 -0.552 0.000 2.784 218 H HA 0.471 4.161 4.556 -1.443 0.000 0.273 218 H C 1.354 176.397 175.328 -0.475 0.000 1.112 218 H CA 0.346 55.759 56.048 -1.060 0.000 1.162 218 H CB 1.078 30.359 29.762 -0.802 0.000 1.586 218 H HN 0.450 nan 8.280 nan 0.000 0.548 219 G N 1.141 109.840 108.800 -0.168 0.000 2.131 219 G HA2 -0.277 2.817 3.960 -1.443 0.000 0.223 219 G HA3 -0.277 2.817 3.960 -1.443 0.000 0.223 219 G C -0.269 174.620 174.900 -0.018 0.000 0.990 219 G CA -0.321 44.757 45.100 -0.037 0.000 0.671 219 G HN 0.393 nan 8.290 nan 0.000 0.521 220 E N 1.141 121.319 120.200 -0.036 0.000 2.398 220 E HA 0.429 3.914 4.350 -1.443 0.000 0.263 220 E C -1.941 174.627 176.600 -0.054 0.000 1.046 220 E CA -1.144 55.219 56.400 -0.060 0.000 0.908 220 E CB 0.435 30.102 29.700 -0.054 0.000 0.963 220 E HN 0.240 nan 8.360 nan 0.000 0.431 221 P HA 0.015 nan 4.420 nan 0.000 0.268 221 P C 0.014 177.289 177.300 -0.041 0.000 1.208 221 P CA 0.193 63.270 63.100 -0.038 0.000 0.777 221 P CB 0.656 32.335 31.700 -0.036 0.000 0.875 222 G N 0.996 109.780 108.800 -0.027 0.000 2.606 222 G HA2 0.238 3.332 3.960 -1.443 0.000 0.262 222 G HA3 0.238 3.332 3.960 -1.443 0.000 0.262 222 G C 1.108 176.011 174.900 0.005 0.000 1.394 222 G CA -0.774 44.306 45.100 -0.033 0.000 1.044 222 G HN 0.405 nan 8.290 nan 0.000 0.553 223 I N 0.260 120.854 120.570 0.040 0.000 2.248 223 I HA -0.058 3.246 4.170 -1.443 0.000 0.248 223 I C 0.689 176.858 176.117 0.087 0.000 1.107 223 I CA 1.882 63.236 61.300 0.090 0.000 1.373 223 I CB -0.555 37.570 38.000 0.209 0.000 1.055 223 I HN 0.677 nan 8.210 nan 0.000 0.418 224 D N -1.959 118.508 120.400 0.111 0.000 2.890 224 D HA 0.227 4.001 4.640 -1.443 0.000 0.306 224 D C -0.571 175.784 176.300 0.091 0.000 1.280 224 D CA -0.855 53.191 54.000 0.076 0.000 0.742 224 D CB 0.513 41.346 40.800 0.055 0.000 1.266 224 D HN -0.221 nan 8.370 nan 0.000 0.433 225 R N -0.330 120.206 120.500 0.059 0.000 2.357 225 R HA 0.786 4.261 4.340 -1.443 0.000 0.296 225 R C 0.200 176.528 176.300 0.046 0.000 1.052 225 R CA -0.401 55.735 56.100 0.060 0.000 0.988 225 R CB 1.055 31.380 30.300 0.041 0.000 1.025 225 R HN 0.615 nan 8.270 nan 0.000 0.469 226 R N 1.764 122.296 120.500 0.053 0.000 2.846 226 R HA 0.654 4.128 4.340 -1.443 0.000 0.263 226 R C -2.886 173.443 176.300 0.048 0.000 1.080 226 R CA -2.278 53.831 56.100 0.015 0.000 0.961 226 R CB 1.024 31.284 30.300 -0.066 0.000 1.231 226 R HN 0.289 nan 8.270 nan 0.000 0.465 227 P HA 0.177 nan 4.420 nan 0.000 0.282 227 P C -1.468 175.905 177.300 0.121 0.000 1.249 227 P CA -0.396 62.746 63.100 0.070 0.000 0.806 227 P CB 0.378 32.094 31.700 0.027 0.000 0.984 228 F N 2.199 122.162 119.950 0.022 0.000 2.361 228 F HA 0.299 3.959 4.527 -1.444 0.000 0.364 228 F C 0.828 176.647 175.800 0.033 0.000 1.120 228 F CA 0.344 58.368 58.000 0.040 0.000 1.102 228 F CB 0.653 39.689 39.000 0.060 0.000 1.183 228 F HN 0.175 nan 8.300 nan 0.000 0.476 229 S N 2.319 117.743 115.700 -0.459 0.000 2.452 229 S HA 0.153 3.757 4.470 -1.443 0.000 0.225 229 S C 0.114 174.399 174.600 -0.524 0.000 1.057 229 S CA 0.532 58.521 58.200 -0.352 0.000 0.949 229 S CB -0.017 63.060 63.200 -0.205 0.000 0.836 229 S HN 0.708 nan 8.310 nan 0.000 0.518 230 S N -0.366 114.901 115.700 -0.722 0.000 2.587 230 S HA 0.473 4.077 4.470 -1.443 0.000 0.269 230 S C 0.087 174.411 174.600 -0.461 0.000 1.154 230 S CA -0.750 57.116 58.200 -0.557 0.000 0.824 230 S CB 0.905 63.971 63.200 -0.223 0.000 1.118 230 S HN 0.030 nan 8.310 nan 0.000 0.462 231 L N 1.273 122.432 121.223 -0.107 0.000 2.042 231 L HA 0.022 3.497 4.340 -1.443 0.000 0.210 231 L C 1.748 178.679 176.870 0.101 0.000 1.076 231 L CA 2.276 57.207 54.840 0.151 0.000 0.749 231 L CB -0.894 41.266 42.059 0.168 0.000 0.893 231 L HN 0.835 nan 8.230 nan 0.000 0.432 232 D N -0.974 119.438 120.400 0.020 0.000 2.117 232 D HA -0.193 3.582 4.640 -1.443 0.000 0.198 232 D C 2.213 178.525 176.300 0.020 0.000 0.982 232 D CA 1.209 55.219 54.000 0.017 0.000 0.828 232 D CB -0.086 40.705 40.800 -0.015 0.000 0.967 232 D HN 0.498 nan 8.370 nan 0.000 0.464 233 Q N -0.100 119.685 119.800 -0.026 0.000 2.119 233 Q HA -0.077 3.397 4.340 -1.443 0.000 0.201 233 Q C 2.123 178.145 176.000 0.036 0.000 0.972 233 Q CA 1.401 57.187 55.803 -0.027 0.000 0.847 233 Q CB -0.033 28.651 28.738 -0.091 0.000 0.903 233 Q HN 0.206 nan 8.270 nan 0.000 0.433 234 T N 0.292 114.897 114.554 0.084 0.000 2.674 234 T HA -0.139 3.345 4.350 -1.443 0.000 0.265 234 T C 1.982 176.856 174.700 0.290 0.000 1.039 234 T CA 1.438 63.679 62.100 0.235 0.000 1.150 234 T CB -0.335 68.784 68.868 0.419 0.000 0.864 234 T HN 0.054 nan 8.240 nan 0.000 0.427 235 V N 2.298 122.389 119.914 0.294 0.000 2.332 235 V HA -0.209 3.046 4.120 -1.443 0.000 0.248 235 V C 2.395 178.627 176.094 0.229 0.000 1.055 235 V CA 1.811 64.281 62.300 0.283 0.000 1.038 235 V CB -0.667 31.283 31.823 0.210 0.000 0.651 235 V HN 0.440 nan 8.190 nan 0.000 0.450 236 D N 0.320 120.811 120.400 0.153 0.000 2.123 236 D HA -0.210 3.565 4.640 -1.443 0.000 0.196 236 D C 2.209 178.628 176.300 0.199 0.000 0.992 236 D CA 1.857 55.943 54.000 0.142 0.000 0.833 236 D CB -0.246 40.594 40.800 0.067 0.000 0.954 236 D HN 0.815 nan 8.370 nan 0.000 0.455 237 E N 0.070 120.375 120.200 0.176 0.000 2.216 237 E HA -0.067 3.417 4.350 -1.443 0.000 0.192 237 E C 2.067 178.884 176.600 0.360 0.000 0.988 237 E CA 0.338 56.843 56.400 0.174 0.000 0.834 237 E CB -0.270 29.418 29.700 -0.020 0.000 0.772 237 E HN 0.222 nan 8.360 nan 0.000 0.479 238 M N 0.237 120.069 119.600 0.387 0.000 2.099 238 M HA -0.039 3.575 4.480 -1.443 0.000 0.262 238 M C 2.136 178.558 176.300 0.202 0.000 1.067 238 M CA 1.486 56.951 55.300 0.274 0.000 1.124 238 M CB -0.341 32.369 32.600 0.183 0.000 1.353 238 M HN 0.126 nan 8.290 nan 0.000 0.410 239 F N 1.819 121.828 119.950 0.098 0.000 2.102 239 F HA -0.243 3.422 4.527 -1.436 0.000 0.298 239 F C 1.926 177.747 175.800 0.035 0.000 1.105 239 F CA 1.788 59.818 58.000 0.050 0.000 1.239 239 F CB -0.332 38.690 39.000 0.037 0.000 0.991 239 F HN 0.141 nan 8.300 nan 0.000 0.474 240 D N -0.419 120.055 120.400 0.122 0.000 2.149 240 D HA -0.172 3.603 4.640 -1.443 0.000 0.198 240 D C 2.255 178.524 176.300 -0.051 0.000 0.990 240 D CA 2.031 56.035 54.000 0.006 0.000 0.839 240 D CB -0.806 40.048 40.800 0.090 0.000 0.948 240 D HN 0.314 nan 8.370 nan 0.000 0.460 241 T N 1.344 115.918 114.554 0.034 0.000 2.777 241 T HA -0.032 3.453 4.350 -1.443 0.000 0.266 241 T C 2.285 176.940 174.700 -0.075 0.000 1.040 241 T CA 0.350 62.469 62.100 0.032 0.000 1.141 241 T CB -0.257 68.708 68.868 0.161 0.000 0.868 241 T HN 0.124 nan 8.240 nan 0.000 0.444 242 L N 0.614 121.755 121.223 -0.136 0.000 2.043 242 L HA -0.143 3.332 4.340 -1.443 0.000 0.212 242 L C 2.480 179.176 176.870 -0.290 0.000 1.075 242 L CA 1.345 56.062 54.840 -0.205 0.000 0.752 242 L CB -0.775 41.131 42.059 -0.256 0.000 0.891 242 L HN 0.277 nan 8.230 nan 0.000 0.432 243 L N -1.262 119.748 121.223 -0.355 0.000 2.027 243 L HA -0.157 3.317 4.340 -1.443 0.000 0.206 243 L C 2.541 179.312 176.870 -0.164 0.000 1.074 243 L CA 0.814 55.471 54.840 -0.306 0.000 0.745 243 L CB -0.621 41.237 42.059 -0.336 0.000 0.898 243 L HN 0.048 nan 8.230 nan 0.000 0.433 244 V N 0.122 119.970 119.914 -0.109 0.000 2.358 244 V HA -0.211 3.043 4.120 -1.443 0.000 0.246 244 V C 1.383 177.458 176.094 -0.032 0.000 1.047 244 V CA 1.666 63.935 62.300 -0.051 0.000 1.035 244 V CB -0.589 31.221 31.823 -0.021 0.000 0.658 244 V HN 0.482 nan 8.190 nan 0.000 0.452 245 N N 0.404 119.081 118.700 -0.039 0.000 2.276 245 N HA 0.124 3.999 4.740 -1.443 0.000 0.212 245 N C 1.519 177.027 175.510 -0.005 0.000 1.127 245 N CA 0.709 53.744 53.050 -0.024 0.000 0.834 245 N CB 0.332 38.790 38.487 -0.049 0.000 1.014 245 N HN 0.405 nan 8.380 nan 0.000 0.491 246 G N -0.032 108.753 108.800 -0.025 0.000 2.433 246 G HA2 -0.194 2.901 3.960 -1.443 0.000 0.216 246 G HA3 -0.194 2.901 3.960 -1.443 0.000 0.216 246 G C 0.768 175.750 174.900 0.138 0.000 1.186 246 G CA 0.330 45.431 45.100 0.001 0.000 0.779 246 G HN 0.359 nan 8.290 nan 0.000 0.543 247 S N -0.303 115.458 115.700 0.102 0.000 2.549 247 S HA 0.379 3.983 4.470 -1.443 0.000 0.286 247 S C -1.129 173.613 174.600 0.238 0.000 1.314 247 S CA -0.329 57.960 58.200 0.149 0.000 1.062 247 S CB 0.230 63.492 63.200 0.103 0.000 0.865 247 S HN 0.338 nan 8.310 nan 0.000 0.498 248 Y N 4.637 124.976 120.300 0.065 0.000 2.348 248 Y HA 0.362 4.065 4.550 -1.412 0.000 0.321 248 Y C -0.912 175.024 175.900 0.060 0.000 1.163 248 Y CA -1.011 57.102 58.100 0.022 0.000 1.070 248 Y CB 0.708 39.161 38.460 -0.011 0.000 1.250 248 Y HN 0.925 nan 8.280 nan 0.000 0.425 249 H N 5.308 124.159 119.070 -0.365 0.000 2.495 249 H HA 0.950 5.488 4.556 -0.031 0.000 0.348 249 H C -0.744 174.223 175.328 -0.601 0.000 1.113 249 H CA -0.754 55.063 56.048 -0.386 0.000 1.195 249 H CB 1.576 31.236 29.762 -0.170 0.000 1.521 249 H HN 0.710 nan 8.280 nan 0.000 0.509 250 R N 1.795 122.035 120.500 -0.433 0.000 2.728 250 R HA 0.324 3.799 4.340 -1.443 0.000 0.274 250 R C -1.794 174.417 176.300 -0.148 0.000 1.032 250 R CA -0.683 55.192 56.100 -0.374 0.000 0.866 250 R CB 0.096 30.055 30.300 -0.569 0.000 1.263 250 R HN 0.662 nan 8.270 nan 0.000 0.475 251 T N 2.249 116.749 114.554 -0.090 0.000 2.799 251 T HA 0.586 4.071 4.350 -1.443 0.000 0.286 251 T C 0.030 174.712 174.700 -0.029 0.000 0.973 251 T CA -0.490 61.585 62.100 -0.042 0.000 1.035 251 T CB 0.583 69.428 68.868 -0.039 0.000 0.932 251 T HN 0.306 nan 8.240 nan 0.000 0.469 252 L N 2.841 124.070 121.223 0.010 0.000 2.354 252 L HA 0.617 4.091 4.340 -1.443 0.000 0.269 252 L C 0.273 177.141 176.870 -0.004 0.000 1.005 252 L CA -1.077 53.785 54.840 0.038 0.000 0.819 252 L CB 2.162 44.288 42.059 0.111 0.000 1.311 252 L HN 0.376 nan 8.230 nan 0.000 0.423 253 R N 1.693 122.176 120.500 -0.029 0.000 2.407 253 R HA 0.669 4.143 4.340 -1.443 0.000 0.303 253 R C -1.293 175.070 176.300 0.104 0.000 0.981 253 R CA -0.295 55.737 56.100 -0.113 0.000 0.905 253 R CB 1.182 31.407 30.300 -0.126 0.000 1.099 253 R HN 0.439 nan 8.270 nan 0.000 0.459 254 F N -0.748 119.396 119.950 0.323 0.000 2.613 254 F HA 0.458 4.116 4.527 -1.448 0.000 0.314 254 F C -0.904 175.199 175.800 0.506 0.000 1.075 254 F CA -1.504 56.742 58.000 0.410 0.000 0.945 254 F CB 0.886 40.019 39.000 0.222 0.000 1.310 254 F HN 0.426 nan 8.300 nan 0.000 0.467 255 W N 3.772 125.329 121.300 0.429 0.000 2.388 255 W HA 0.179 3.972 4.660 -1.444 0.000 0.308 255 W C -0.760 175.822 176.519 0.104 0.000 1.263 255 W CA -0.045 57.277 57.345 -0.039 0.000 1.286 255 W CB 0.978 30.296 29.460 -0.237 0.000 1.294 255 W HN 0.614 nan 8.180 nan 0.000 0.493 256 D N 6.489 126.580 120.400 -0.515 0.000 2.365 256 D HA -0.078 3.697 4.640 -1.443 0.000 0.237 256 D C 0.741 176.576 176.300 -0.776 0.000 1.190 256 D CA -0.225 53.492 54.000 -0.472 0.000 0.867 256 D CB 0.375 40.958 40.800 -0.362 0.000 1.050 256 D HN 0.483 nan 8.370 nan 0.000 0.491 257 Y N 2.438 122.551 120.300 -0.313 0.000 2.561 257 Y HA 0.050 3.735 4.550 -1.442 0.000 0.291 257 Y C 1.559 177.466 175.900 0.012 0.000 1.141 257 Y CA 0.383 58.443 58.100 -0.065 0.000 1.303 257 Y CB -0.115 38.520 38.460 0.291 0.000 1.015 257 Y HN 0.223 nan 8.280 nan 0.000 0.547 258 Q N 0.860 120.431 119.800 -0.382 0.000 2.096 258 Q HA -0.088 3.386 4.340 -1.443 0.000 0.197 258 Q C 1.892 177.814 176.000 -0.131 0.000 0.964 258 Q CA 1.384 57.066 55.803 -0.202 0.000 0.838 258 Q CB -0.240 28.320 28.738 -0.296 0.000 0.906 258 Q HN 0.694 nan 8.270 nan 0.000 0.444 259 Q N -0.615 119.034 119.800 -0.251 0.000 2.398 259 Q HA 0.091 3.566 4.340 -1.443 0.000 0.204 259 Q C 0.309 176.119 176.000 -0.318 0.000 0.932 259 Q CA 0.461 56.118 55.803 -0.244 0.000 0.916 259 Q CB 0.430 29.003 28.738 -0.276 0.000 1.024 259 Q HN 0.552 nan 8.270 nan 0.000 0.504 260 G N 2.007 110.501 108.800 -0.511 0.000 2.295 260 G HA2 -0.263 2.831 3.960 -1.443 0.000 0.287 260 G HA3 -0.263 2.831 3.960 -1.443 0.000 0.287 260 G C -0.143 174.113 174.900 -1.073 0.000 1.055 260 G CA 0.523 45.138 45.100 -0.809 0.000 0.922 260 G HN 0.393 nan 8.290 nan 0.000 0.503 261 S N -1.986 112.778 115.700 -1.560 0.000 2.570 261 S HA 0.661 4.265 4.470 -1.443 0.000 0.270 261 S C -0.422 173.461 174.600 -1.195 0.000 1.149 261 S CA -1.220 56.255 58.200 -1.208 0.000 0.837 261 S CB 1.050 63.956 63.200 -0.490 0.000 1.124 261 S HN 0.650 nan 8.310 nan 0.000 0.465 262 W N 1.466 122.589 121.300 -0.294 0.000 2.251 262 W HA 0.402 4.196 4.660 -1.443 0.000 0.327 262 W C 0.607 176.974 176.519 -0.254 0.000 1.361 262 W CA 0.063 57.345 57.345 -0.104 0.000 1.234 262 W CB 0.464 29.952 29.460 0.046 0.000 1.212 262 W HN 0.441 nan 8.180 nan 0.000 0.557 263 Q N 2.918 122.631 119.800 -0.144 0.000 2.337 263 Q HA 0.260 3.734 4.340 -1.443 0.000 0.270 263 Q C -0.582 175.024 176.000 -0.657 0.000 1.043 263 Q CA -0.814 54.767 55.803 -0.370 0.000 0.794 263 Q CB 2.308 30.835 28.738 -0.351 0.000 1.281 263 Q HN 0.526 nan 8.270 nan 0.000 0.446 264 E N 1.553 121.539 120.200 -0.356 0.000 2.249 264 E HA 0.302 3.787 4.350 -1.443 0.000 0.280 264 E C -0.635 175.851 176.600 -0.190 0.000 1.016 264 E CA -0.296 55.936 56.400 -0.280 0.000 0.830 264 E CB 1.731 31.353 29.700 -0.129 0.000 1.081 264 E HN 0.365 nan 8.360 nan 0.000 0.395 265 E N 2.658 122.817 120.200 -0.067 0.000 2.241 265 E HA 0.087 3.572 4.350 -1.443 0.000 0.263 265 E C -1.073 175.573 176.600 0.078 0.000 0.882 265 E CA -0.485 55.985 56.400 0.116 0.000 0.769 265 E CB 1.365 31.323 29.700 0.429 0.000 1.185 265 E HN 0.406 nan 8.360 nan 0.000 0.415 266 Q N 3.548 123.374 119.800 0.043 0.000 2.281 266 Q HA 0.044 3.519 4.340 -1.443 0.000 0.267 266 Q C -0.330 175.687 176.000 0.028 0.000 1.053 266 Q CA 0.379 56.195 55.803 0.022 0.000 0.905 266 Q CB 0.861 29.605 28.738 0.010 0.000 1.195 266 Q HN 0.452 nan 8.270 nan 0.000 0.398 267 Q N 0.976 120.782 119.800 0.010 0.000 2.423 267 Q HA 0.638 4.113 4.340 -1.443 0.000 0.278 267 Q C -1.098 174.891 176.000 -0.017 0.000 1.097 267 Q CA -0.913 54.895 55.803 0.008 0.000 0.809 267 Q CB 1.912 30.668 28.738 0.030 0.000 1.391 267 Q HN 0.243 nan 8.270 nan 0.000 0.428 268 T N 1.569 116.127 114.554 0.008 0.000 2.824 268 T HA 0.415 3.899 4.350 -1.443 0.000 0.282 268 T C -0.959 173.770 174.700 0.048 0.000 0.993 268 T CA -0.764 61.352 62.100 0.027 0.000 0.967 268 T CB 1.188 70.075 68.868 0.032 0.000 0.960 268 T HN 0.394 nan 8.240 nan 0.000 0.441 269 K N 2.824 123.276 120.400 0.086 0.000 2.159 269 K HA 0.458 3.912 4.320 -1.443 0.000 0.266 269 K C -0.061 176.620 176.600 0.135 0.000 0.975 269 K CA -1.112 55.243 56.287 0.113 0.000 0.865 269 K CB 1.022 33.608 32.500 0.143 0.000 1.087 269 K HN 0.339 nan 8.250 nan 0.000 0.446 270 Q N 2.256 122.129 119.800 0.122 0.000 2.259 270 Q HA 0.308 3.782 4.340 -1.443 0.000 0.246 270 Q C -2.248 173.830 176.000 0.130 0.000 0.920 270 Q CA -2.280 53.584 55.803 0.101 0.000 0.895 270 Q CB 0.509 29.285 28.738 0.064 0.000 1.220 270 Q HN 0.401 nan 8.270 nan 0.000 0.439 271 P HA 0.090 nan 4.420 nan 0.000 0.272 271 P C -0.148 177.060 177.300 -0.154 0.000 1.240 271 P CA -0.318 62.721 63.100 -0.101 0.000 0.791 271 P CB 0.517 32.156 31.700 -0.103 0.000 0.978 272 L N 1.159 122.172 121.223 -0.351 0.000 2.490 272 L HA 0.076 3.550 4.340 -1.443 0.000 0.274 272 L C 1.169 177.964 176.870 -0.125 0.000 1.201 272 L CA 0.667 55.379 54.840 -0.214 0.000 0.869 272 L CB -0.379 41.516 42.059 -0.274 0.000 1.123 272 L HN 0.517 nan 8.230 nan 0.000 0.484 273 Q N 1.714 121.480 119.800 -0.056 0.000 2.501 273 Q HA 0.362 3.837 4.340 -1.443 0.000 0.288 273 Q C -0.774 175.225 176.000 -0.002 0.000 1.051 273 Q CA -0.929 54.857 55.803 -0.028 0.000 0.788 273 Q CB 1.609 30.335 28.738 -0.020 0.000 1.469 273 Q HN 0.424 nan 8.270 nan 0.000 0.416 274 S N -0.399 115.305 115.700 0.008 0.000 2.702 274 S HA 0.245 3.850 4.470 -1.443 0.000 0.314 274 S C 1.136 175.742 174.600 0.010 0.000 1.244 274 S CA 1.937 60.146 58.200 0.015 0.000 1.058 274 S CB -0.745 62.463 63.200 0.014 0.000 0.783 274 S HN 1.259 nan 8.310 nan 0.000 0.503 275 G N 4.224 113.031 108.800 0.012 0.000 2.213 275 G HA2 -0.185 2.910 3.960 -1.443 0.000 0.236 275 G HA3 -0.185 2.910 3.960 -1.443 0.000 0.236 275 G C -0.284 174.622 174.900 0.009 0.000 0.991 275 G CA 0.047 45.153 45.100 0.009 0.000 0.629 275 G HN 0.693 nan 8.290 nan 0.000 0.517 276 D N 1.234 121.640 120.400 0.011 0.000 2.414 276 D HA 0.499 4.273 4.640 -1.443 0.000 0.242 276 D C 0.988 177.295 176.300 0.011 0.000 1.129 276 D CA 0.301 54.308 54.000 0.012 0.000 0.885 276 D CB 0.556 41.363 40.800 0.012 0.000 1.198 276 D HN 0.507 nan 8.370 nan 0.000 0.437 277 R N 0.502 121.005 120.500 0.006 0.000 2.532 277 R HA 0.697 4.172 4.340 -1.443 0.000 0.295 277 R C -0.479 175.815 176.300 -0.010 0.000 0.968 277 R CA -1.049 55.049 56.100 -0.002 0.000 0.916 277 R CB 1.758 32.054 30.300 -0.006 0.000 1.124 277 R HN 0.268 nan 8.270 nan 0.000 0.463 278 V N -0.720 119.181 119.914 -0.023 0.000 3.049 278 V HA 0.612 3.867 4.120 -1.443 0.000 0.309 278 V C -0.416 175.621 176.094 -0.094 0.000 1.148 278 V CA -1.108 61.170 62.300 -0.037 0.000 0.990 278 V CB 1.965 33.791 31.823 0.004 0.000 1.039 278 V HN 0.641 nan 8.190 nan 0.000 0.430 279 I N 2.472 122.948 120.570 -0.158 0.000 2.428 279 I HA 0.769 4.074 4.170 -1.443 0.000 0.296 279 I C 0.525 176.547 176.117 -0.158 0.000 0.985 279 I CA -0.453 60.677 61.300 -0.283 0.000 1.260 279 I CB 1.759 39.429 38.000 -0.551 0.000 1.389 279 I HN 0.998 nan 8.210 nan 0.000 0.484 280 A N 6.684 129.438 122.820 -0.110 0.000 2.342 280 A HA 0.767 4.222 4.320 -1.443 0.000 0.323 280 A C -1.210 176.370 177.584 -0.006 0.000 1.125 280 A CA -0.460 51.587 52.037 0.017 0.000 0.785 280 A CB 1.421 20.523 19.000 0.171 0.000 1.221 280 A HN 0.554 nan 8.150 nan 0.000 0.463 281 L N 3.411 124.654 121.223 0.032 0.000 2.372 281 L HA 0.625 4.099 4.340 -1.443 0.000 0.273 281 L C -1.259 175.679 176.870 0.114 0.000 0.989 281 L CA -0.312 54.550 54.840 0.038 0.000 0.841 281 L CB 1.675 43.739 42.059 0.008 0.000 1.225 281 L HN 0.355 nan 8.230 nan 0.000 0.414 282 V N 5.004 124.995 119.914 0.128 0.000 2.333 282 V HA 0.465 3.719 4.120 -1.443 0.000 0.274 282 V C -0.159 176.034 176.094 0.166 0.000 1.028 282 V CA -0.493 61.906 62.300 0.164 0.000 0.851 282 V CB 1.015 32.911 31.823 0.122 0.000 1.000 282 V HN 0.848 nan 8.190 nan 0.000 0.456 283 N N 3.860 122.689 118.700 0.216 0.000 2.372 283 N HA 0.275 4.150 4.740 -1.443 0.000 0.291 283 N C -0.453 175.178 175.510 0.200 0.000 1.024 283 N CA -0.492 52.689 53.050 0.218 0.000 0.873 283 N CB 1.324 39.931 38.487 0.200 0.000 1.206 283 N HN 0.571 nan 8.380 nan 0.000 0.486 284 N N 3.665 122.448 118.700 0.138 0.000 2.420 284 N HA 0.113 3.987 4.740 -1.443 0.000 0.262 284 N C 0.597 176.163 175.510 0.094 0.000 1.144 284 N CA 0.068 53.182 53.050 0.107 0.000 0.952 284 N CB 0.376 38.885 38.487 0.036 0.000 1.081 284 N HN 0.651 nan 8.380 nan 0.000 0.480 285 L N 2.328 123.615 121.223 0.105 0.000 2.478 285 L HA 0.151 3.626 4.340 -1.443 0.000 0.223 285 L C 1.457 178.360 176.870 0.056 0.000 1.140 285 L CA 0.872 55.752 54.840 0.066 0.000 0.842 285 L CB -0.116 41.967 42.059 0.039 0.000 0.953 285 L HN 0.862 nan 8.230 nan 0.000 0.452 286 G N -1.666 107.165 108.800 0.052 0.000 4.018 286 G HA2 -0.019 3.076 3.960 -1.443 0.000 0.195 286 G HA3 -0.019 3.076 3.960 -1.443 0.000 0.195 286 G C 0.517 175.433 174.900 0.027 0.000 1.019 286 G CA 0.207 45.330 45.100 0.038 0.000 0.871 286 G HN 0.155 nan 8.290 nan 0.000 0.339 287 A N 1.033 123.872 122.820 0.032 0.000 2.616 287 A HA 0.663 4.117 4.320 -1.443 0.000 0.294 287 A C 0.343 177.941 177.584 0.024 0.000 1.091 287 A CA 0.542 52.592 52.037 0.022 0.000 0.971 287 A CB 0.134 19.145 19.000 0.019 0.000 1.222 287 A HN 0.278 nan 8.150 nan 0.000 0.521 288 T N 3.234 117.807 114.554 0.033 0.000 2.771 288 T HA 0.457 3.941 4.350 -1.443 0.000 0.291 288 T C -2.668 172.037 174.700 0.007 0.000 0.954 288 T CA -0.874 61.244 62.100 0.030 0.000 1.045 288 T CB 1.058 69.963 68.868 0.061 0.000 0.917 288 T HN 0.150 nan 8.240 nan 0.000 0.484 289 P HA 0.059 nan 4.420 nan 0.000 0.266 289 P C 0.881 178.176 177.300 -0.008 0.000 1.195 289 P CA -0.444 62.660 63.100 0.007 0.000 0.768 289 P CB 0.495 32.206 31.700 0.018 0.000 0.838 290 L N 3.802 125.023 121.223 -0.004 0.000 2.079 290 L HA -0.219 3.255 4.340 -1.443 0.000 0.210 290 L C 2.133 179.008 176.870 0.007 0.000 1.081 290 L CA 2.408 57.229 54.840 -0.032 0.000 0.752 290 L CB -1.390 40.670 42.059 0.001 0.000 0.896 290 L HN 0.443 nan 8.230 nan 0.000 0.433 291 S N -0.996 114.758 115.700 0.091 0.000 2.380 291 S HA -0.292 3.313 4.470 -1.443 0.000 0.229 291 S C 1.784 176.447 174.600 0.105 0.000 1.043 291 S CA 1.624 59.916 58.200 0.154 0.000 1.038 291 S CB -0.926 62.334 63.200 0.101 0.000 0.872 291 S HN 0.679 nan 8.310 nan 0.000 0.456 292 E N 1.366 121.580 120.200 0.023 0.000 2.110 292 E HA -0.028 3.457 4.350 -1.443 0.000 0.193 292 E C 2.129 178.658 176.600 -0.117 0.000 0.988 292 E CA 1.198 57.581 56.400 -0.028 0.000 0.804 292 E CB -0.430 29.248 29.700 -0.037 0.000 0.745 292 E HN 0.551 nan 8.360 nan 0.000 0.458 293 L N -0.145 120.978 121.223 -0.166 0.000 2.083 293 L HA -0.183 3.292 4.340 -1.443 0.000 0.209 293 L C 2.211 178.983 176.870 -0.164 0.000 1.083 293 L CA 1.184 55.874 54.840 -0.251 0.000 0.752 293 L CB -0.524 41.370 42.059 -0.275 0.000 0.899 293 L HN 0.180 nan 8.230 nan 0.000 0.433 294 Y N 0.101 120.404 120.300 0.005 0.000 2.274 294 Y HA -0.167 3.518 4.550 -1.442 0.000 0.290 294 Y C 2.601 178.537 175.900 0.060 0.000 1.145 294 Y CA 0.816 58.951 58.100 0.059 0.000 1.203 294 Y CB -0.556 37.927 38.460 0.039 0.000 0.984 294 Y HN 0.165 nan 8.280 nan 0.000 0.533 295 G N -0.405 108.477 108.800 0.137 0.000 2.404 295 G HA2 -0.222 2.872 3.960 -1.443 0.000 0.215 295 G HA3 -0.222 2.872 3.960 -1.443 0.000 0.215 295 G C 1.740 176.653 174.900 0.023 0.000 1.174 295 G CA 1.238 46.378 45.100 0.067 0.000 0.780 295 G HN 0.236 nan 8.290 nan 0.000 0.537 296 V N 0.016 119.897 119.914 -0.056 0.000 2.252 296 V HA -0.263 2.992 4.120 -1.443 0.000 0.249 296 V C 2.319 178.427 176.094 0.024 0.000 1.056 296 V CA 2.029 64.278 62.300 -0.084 0.000 1.022 296 V CB -0.785 30.836 31.823 -0.336 0.000 0.641 296 V HN 0.462 nan 8.190 nan 0.000 0.445 297 Y N 1.601 121.882 120.300 -0.031 0.000 2.165 297 Y HA -0.310 3.375 4.550 -1.443 0.000 0.286 297 Y C 2.498 178.410 175.900 0.021 0.000 1.155 297 Y CA 2.154 60.264 58.100 0.016 0.000 1.164 297 Y CB -0.557 37.937 38.460 0.057 0.000 0.978 297 Y HN 0.401 nan 8.280 nan 0.000 0.513 298 N N -0.003 118.714 118.700 0.029 0.000 2.069 298 N HA -0.254 3.621 4.740 -1.443 0.000 0.191 298 N C 1.985 177.408 175.510 -0.146 0.000 1.031 298 N CA 1.755 54.770 53.050 -0.059 0.000 0.852 298 N CB -0.295 38.204 38.487 0.021 0.000 1.018 298 N HN 0.191 nan 8.380 nan 0.000 0.423 299 R N -0.044 120.394 120.500 -0.103 0.000 2.090 299 R HA 0.049 3.523 4.340 -1.443 0.000 0.228 299 R C 1.974 178.160 176.300 -0.190 0.000 1.110 299 R CA 0.695 56.725 56.100 -0.116 0.000 0.973 299 R CB -0.950 29.319 30.300 -0.053 0.000 0.869 299 R HN 0.362 nan 8.270 nan 0.000 0.440 300 L N 0.653 121.759 121.223 -0.195 0.000 2.012 300 L HA -0.180 3.294 4.340 -1.443 0.000 0.210 300 L C 2.113 178.772 176.870 -0.353 0.000 1.073 300 L CA 2.738 57.437 54.840 -0.234 0.000 0.748 300 L CB -1.325 40.659 42.059 -0.125 0.000 0.891 300 L HN 0.529 nan 8.230 nan 0.000 0.431 301 T N -4.935 109.348 114.554 -0.453 0.000 2.759 301 T HA -0.208 3.277 4.350 -1.443 0.000 0.269 301 T C 1.783 176.316 174.700 -0.279 0.000 1.042 301 T CA 1.967 63.833 62.100 -0.390 0.000 1.140 301 T CB -1.201 67.404 68.868 -0.439 0.000 0.864 301 T HN 0.406 nan 8.240 nan 0.000 0.455 302 T N 1.622 116.019 114.554 -0.262 0.000 2.737 302 T HA -0.008 3.477 4.350 -1.443 0.000 0.265 302 T C 2.259 176.797 174.700 -0.270 0.000 1.038 302 T CA 0.883 62.857 62.100 -0.210 0.000 1.144 302 T CB -0.166 68.605 68.868 -0.162 0.000 0.866 302 T HN 0.276 nan 8.240 nan 0.000 0.434 303 R N 0.742 120.992 120.500 -0.416 0.000 2.075 303 R HA 0.048 3.523 4.340 -1.443 0.000 0.232 303 R C 2.748 178.629 176.300 -0.699 0.000 1.126 303 R CA 0.695 56.382 56.100 -0.688 0.000 0.963 303 R CB -1.552 28.045 30.300 -1.171 0.000 0.858 303 R HN 0.405 nan 8.270 nan 0.000 0.435 304 C N 0.802 119.777 119.300 -0.542 0.000 2.413 304 C HA -0.141 3.454 4.460 -1.443 0.000 0.277 304 C C 2.822 177.755 174.990 -0.096 0.000 1.228 304 C CA 0.940 59.846 59.018 -0.188 0.000 1.731 304 C CB -0.875 26.805 27.740 -0.099 0.000 2.042 304 C HN 0.549 nan 8.230 nan 0.000 0.468 305 Q N -0.046 119.680 119.800 -0.123 0.000 2.135 305 Q HA -0.256 3.219 4.340 -1.443 0.000 0.204 305 Q C 2.220 178.184 176.000 -0.060 0.000 0.981 305 Q CA 1.628 57.385 55.803 -0.076 0.000 0.856 305 Q CB -0.170 28.520 28.738 -0.081 0.000 0.902 305 Q HN 0.695 nan 8.270 nan 0.000 0.425 306 Q N -1.019 118.727 119.800 -0.089 0.000 2.226 306 Q HA -0.093 3.381 4.340 -1.443 0.000 0.204 306 Q C 1.361 177.356 176.000 -0.007 0.000 0.975 306 Q CA 1.168 56.937 55.803 -0.057 0.000 0.866 306 Q CB 0.080 28.768 28.738 -0.083 0.000 0.915 306 Q HN 0.390 nan 8.270 nan 0.000 0.440 307 A N -0.518 122.317 122.820 0.025 0.000 2.345 307 A HA 0.377 3.832 4.320 -1.443 0.000 0.225 307 A C 1.225 178.850 177.584 0.068 0.000 1.243 307 A CA 0.519 52.616 52.037 0.100 0.000 0.875 307 A CB -0.061 19.106 19.000 0.279 0.000 0.929 307 A HN 0.385 nan 8.150 nan 0.000 0.502 308 G N -0.531 108.288 108.800 0.032 0.000 2.176 308 G HA2 -0.221 2.873 3.960 -1.443 0.000 0.252 308 G HA3 -0.221 2.873 3.960 -1.443 0.000 0.252 308 G C -0.061 174.855 174.900 0.027 0.000 1.024 308 G CA 0.469 45.581 45.100 0.021 0.000 0.755 308 G HN 0.504 nan 8.290 nan 0.000 0.507 309 L N 0.929 122.177 121.223 0.041 0.000 2.289 309 L HA 0.528 4.003 4.340 -1.443 0.000 0.285 309 L C 0.419 177.299 176.870 0.017 0.000 1.049 309 L CA -0.664 54.202 54.840 0.043 0.000 0.804 309 L CB 1.681 43.797 42.059 0.095 0.000 1.195 309 L HN 0.069 nan 8.230 nan 0.000 0.428 310 T N 4.151 118.711 114.554 0.010 0.000 2.744 310 T HA 0.477 3.962 4.350 -1.443 0.000 0.291 310 T C 0.215 174.914 174.700 -0.001 0.000 0.957 310 T CA -0.296 61.803 62.100 -0.001 0.000 1.002 310 T CB 0.643 69.510 68.868 -0.002 0.000 0.919 310 T HN 0.287 nan 8.240 nan 0.000 0.468 311 I N 3.827 124.398 120.570 0.000 0.000 2.322 311 I HA 0.146 3.450 4.170 -1.443 0.000 0.292 311 I C 1.320 177.439 176.117 0.002 0.000 1.060 311 I CA -0.351 60.956 61.300 0.011 0.000 1.309 311 I CB 0.858 38.891 38.000 0.055 0.000 1.415 311 I HN 0.653 nan 8.210 nan 0.000 0.492 312 E N 5.709 125.885 120.200 -0.040 0.000 2.166 312 E HA 0.144 3.629 4.350 -1.443 0.000 0.192 312 E C 0.458 177.006 176.600 -0.086 0.000 0.967 312 E CA 0.700 57.068 56.400 -0.054 0.000 0.840 312 E CB 0.466 30.127 29.700 -0.065 0.000 0.795 312 E HN 0.527 nan 8.360 nan 0.000 0.470 313 R N 0.776 121.171 120.500 -0.176 0.000 2.836 313 R HA 0.437 3.911 4.340 -1.443 0.000 0.269 313 R C -0.527 175.633 176.300 -0.232 0.000 1.010 313 R CA -0.721 55.234 56.100 -0.242 0.000 0.930 313 R CB 1.496 31.472 30.300 -0.539 0.000 1.218 313 R HN 0.144 nan 8.270 nan 0.000 0.473 314 N N -0.338 118.257 118.700 -0.175 0.000 2.494 314 N HA 0.525 4.400 4.740 -1.443 0.000 0.270 314 N C -1.503 173.952 175.510 -0.091 0.000 1.285 314 N CA -0.833 52.124 53.050 -0.154 0.000 0.812 314 N CB 1.818 40.174 38.487 -0.219 0.000 1.557 314 N HN 0.403 nan 8.380 nan 0.000 0.487 315 L N 1.255 122.432 121.223 -0.078 0.000 2.410 315 L HA 0.607 4.082 4.340 -1.443 0.000 0.270 315 L C -1.207 175.654 176.870 -0.014 0.000 0.983 315 L CA -0.846 53.972 54.840 -0.036 0.000 0.822 315 L CB 1.551 43.504 42.059 -0.177 0.000 1.285 315 L HN 0.619 nan 8.230 nan 0.000 0.409 316 I N 2.570 123.180 120.570 0.067 0.000 2.499 316 I HA 0.813 4.117 4.170 -1.443 0.000 0.288 316 I C 0.290 176.523 176.117 0.195 0.000 1.048 316 I CA -0.354 60.967 61.300 0.036 0.000 1.062 316 I CB 1.993 39.838 38.000 -0.259 0.000 1.238 316 I HN 0.758 nan 8.210 nan 0.000 0.426 317 G N 4.079 113.000 108.800 0.202 0.000 2.332 317 G HA2 0.377 3.471 3.960 -1.443 0.000 0.265 317 G HA3 0.377 3.472 3.960 -1.443 0.000 0.265 317 G C -1.694 173.187 174.900 -0.032 0.000 1.329 317 G CA -0.141 44.976 45.100 0.027 0.000 0.949 317 G HN 0.778 nan 8.290 nan 0.000 0.476 318 A N -0.232 122.412 122.820 -0.292 0.000 2.774 318 A HA 0.720 4.175 4.320 -1.443 0.000 0.326 318 A C 0.033 177.415 177.584 -0.336 0.000 1.478 318 A CA -0.250 51.665 52.037 -0.203 0.000 1.099 318 A CB -0.393 18.518 19.000 -0.148 0.000 1.148 318 A HN 0.749 nan 8.150 nan 0.000 0.519 319 Y N 0.324 120.695 120.300 0.118 0.000 2.535 319 Y HA 0.202 3.887 4.550 -1.442 0.000 0.266 319 Y C 1.047 177.067 175.900 0.201 0.000 1.088 319 Y CA 0.032 58.255 58.100 0.205 0.000 1.285 319 Y CB 0.980 39.569 38.460 0.215 0.000 1.166 319 Y HN 0.592 nan 8.280 nan 0.000 0.525 320 C N 2.427 121.863 119.300 0.226 0.000 2.919 320 C HA 0.534 4.128 4.460 -1.443 0.000 0.337 320 C C 0.257 175.297 174.990 0.084 0.000 1.039 320 C CA -0.514 58.586 59.018 0.138 0.000 1.373 320 C CB -1.304 26.501 27.740 0.109 0.000 1.843 320 C HN 0.445 nan 8.230 nan 0.000 0.493 321 T N 1.374 115.971 114.554 0.071 0.000 2.884 321 T HA 0.648 4.133 4.350 -1.443 0.000 0.277 321 T C 0.168 174.916 174.700 0.079 0.000 0.976 321 T CA -0.442 61.697 62.100 0.064 0.000 0.956 321 T CB 1.599 70.498 68.868 0.052 0.000 1.113 321 T HN 0.897 nan 8.240 nan 0.000 0.554 322 S N 0.751 116.509 115.700 0.098 0.000 2.216 322 S HA 0.476 4.080 4.470 -1.443 0.000 0.156 322 S C 0.444 175.184 174.600 0.234 0.000 1.665 322 S CA -0.693 57.617 58.200 0.183 0.000 1.262 322 S CB -1.541 61.687 63.200 0.046 0.000 1.207 322 S HN 0.863 nan 8.310 nan 0.000 0.427 323 L N 1.507 122.855 121.223 0.208 0.000 5.531 323 L HA -0.300 3.174 4.340 -1.443 0.000 0.053 323 L C 0.807 177.719 176.870 0.070 0.000 2.831 323 L CA 1.939 56.842 54.840 0.104 0.000 1.552 323 L CB -0.761 41.342 42.059 0.074 0.000 2.889 323 L HN 0.733 nan 8.230 nan 0.000 0.964 324 D N 0.055 120.492 120.400 0.062 0.000 2.643 324 D HA 0.191 3.965 4.640 -1.443 0.000 0.244 324 D C 0.378 176.706 176.300 0.046 0.000 1.257 324 D CA -0.202 53.823 54.000 0.042 0.000 0.831 324 D CB 0.041 40.856 40.800 0.025 0.000 1.043 324 D HN 0.465 nan 8.370 nan 0.000 0.488 325 M N 1.027 120.664 119.600 0.061 0.000 2.260 325 M HA 0.043 3.658 4.480 -1.443 0.000 0.348 325 M C -0.610 175.710 176.300 0.034 0.000 1.342 325 M CA 0.597 55.926 55.300 0.047 0.000 1.040 325 M CB 0.507 33.135 32.600 0.047 0.000 1.810 325 M HN -0.171 nan 8.290 nan 0.000 0.453 326 T N 5.276 119.842 114.554 0.019 0.000 2.782 326 T HA 0.621 4.105 4.350 -1.443 0.000 0.298 326 T C 0.158 174.865 174.700 0.012 0.000 0.944 326 T CA 0.202 62.310 62.100 0.013 0.000 1.001 326 T CB 0.007 68.870 68.868 -0.009 0.000 0.932 326 T HN 0.937 nan 8.240 nan 0.000 0.524 327 G N 2.551 111.385 108.800 0.057 0.000 2.317 327 G HA2 0.514 3.608 3.960 -1.443 0.000 0.293 327 G HA3 0.514 3.608 3.960 -1.443 0.000 0.293 327 G C -1.897 173.118 174.900 0.191 0.000 1.287 327 G CA -0.893 44.255 45.100 0.079 0.000 0.850 327 G HN 0.650 nan 8.290 nan 0.000 0.515 328 F N -0.992 118.959 119.950 0.002 0.000 2.711 328 F HA 0.898 4.560 4.527 -1.442 0.000 0.313 328 F C -0.330 175.477 175.800 0.012 0.000 1.141 328 F CA -0.627 57.382 58.000 0.016 0.000 0.941 328 F CB 1.693 40.713 39.000 0.033 0.000 1.349 328 F HN 1.179 nan 8.300 nan 0.000 0.464 329 S N 1.102 116.889 115.700 0.146 0.000 2.570 329 S HA 0.844 4.449 4.470 -1.443 0.000 0.286 329 S C -1.378 173.332 174.600 0.184 0.000 1.099 329 S CA -0.723 57.486 58.200 0.015 0.000 0.913 329 S CB 1.799 64.995 63.200 -0.006 0.000 1.085 329 S HN 0.789 nan 8.310 nan 0.000 0.480 330 I N 1.871 122.508 120.570 0.113 0.000 2.433 330 I HA 0.457 3.762 4.170 -1.443 0.000 0.292 330 I C -0.508 175.664 176.117 0.092 0.000 1.001 330 I CA -0.415 60.983 61.300 0.162 0.000 1.119 330 I CB 2.364 40.489 38.000 0.209 0.000 1.289 330 I HN 0.664 nan 8.210 nan 0.000 0.438 331 T N 6.993 121.602 114.554 0.092 0.000 2.848 331 T HA 0.630 4.114 4.350 -1.443 0.000 0.285 331 T C -0.505 174.234 174.700 0.064 0.000 0.995 331 T CA -0.515 61.621 62.100 0.060 0.000 0.970 331 T CB 1.435 70.323 68.868 0.034 0.000 0.976 331 T HN 0.271 nan 8.240 nan 0.000 0.441 332 L N 3.560 124.828 121.223 0.075 0.000 2.381 332 L HA 0.644 4.118 4.340 -1.443 0.000 0.274 332 L C -1.236 175.680 176.870 0.077 0.000 0.988 332 L CA -1.129 53.752 54.840 0.069 0.000 0.824 332 L CB 1.935 44.044 42.059 0.084 0.000 1.263 332 L HN 0.365 nan 8.230 nan 0.000 0.410 333 L N 4.490 125.724 121.223 0.017 0.000 2.342 333 L HA 0.398 3.872 4.340 -1.443 0.000 0.276 333 L C -0.043 176.828 176.870 0.002 0.000 0.997 333 L CA -0.312 54.532 54.840 0.007 0.000 0.838 333 L CB 1.362 43.393 42.059 -0.046 0.000 1.224 333 L HN 0.474 nan 8.230 nan 0.000 0.416 334 K N 4.485 124.911 120.400 0.044 0.000 2.448 334 K HA 0.465 3.920 4.320 -1.443 0.000 0.278 334 K C -0.707 175.897 176.600 0.006 0.000 1.009 334 K CA 0.002 56.306 56.287 0.029 0.000 0.995 334 K CB 0.533 33.066 32.500 0.054 0.000 0.917 334 K HN 0.605 nan 8.250 nan 0.000 0.481 335 V N 0.073 119.984 119.914 -0.005 0.000 3.167 335 V HA 0.606 3.860 4.120 -1.443 0.000 0.310 335 V C -1.248 174.848 176.094 0.004 0.000 1.207 335 V CA -0.865 61.432 62.300 -0.005 0.000 1.059 335 V CB 1.951 33.755 31.823 -0.031 0.000 1.079 335 V HN 1.006 nan 8.190 nan 0.000 0.446 336 D N -0.992 119.416 120.400 0.014 0.000 2.801 336 D HA 0.444 4.219 4.640 -1.443 0.000 0.277 336 D C 0.216 176.531 176.300 0.025 0.000 1.125 336 D CA -0.298 53.713 54.000 0.017 0.000 1.102 336 D CB 0.565 41.376 40.800 0.019 0.000 1.400 336 D HN 0.367 nan 8.370 nan 0.000 0.601 337 D N -0.669 119.746 120.400 0.026 0.000 2.144 337 D HA -0.083 3.691 4.640 -1.443 0.000 0.199 337 D C 1.493 177.819 176.300 0.044 0.000 0.984 337 D CA 1.369 55.388 54.000 0.032 0.000 0.834 337 D CB 0.030 40.846 40.800 0.027 0.000 0.955 337 D HN 0.418 nan 8.370 nan 0.000 0.465 338 E N -0.457 119.767 120.200 0.041 0.000 2.051 338 E HA -0.116 3.369 4.350 -1.443 0.000 0.192 338 E C 2.201 178.840 176.600 0.065 0.000 0.991 338 E CA 1.772 58.200 56.400 0.047 0.000 0.799 338 E CB -0.463 29.260 29.700 0.037 0.000 0.748 338 E HN 0.406 nan 8.360 nan 0.000 0.449 339 T N -0.736 113.858 114.554 0.066 0.000 2.951 339 T HA -0.011 3.474 4.350 -1.443 0.000 0.268 339 T C 1.928 176.714 174.700 0.144 0.000 1.073 339 T CA 0.504 62.661 62.100 0.095 0.000 1.134 339 T CB -0.253 68.660 68.868 0.075 0.000 0.884 339 T HN 0.013 nan 8.240 nan 0.000 0.479 340 L N 0.851 122.142 121.223 0.114 0.000 2.083 340 L HA 0.006 3.480 4.340 -1.443 0.000 0.209 340 L C 3.259 180.242 176.870 0.188 0.000 1.083 340 L CA 1.209 56.138 54.840 0.148 0.000 0.752 340 L CB -0.722 41.384 42.059 0.078 0.000 0.899 340 L HN 0.365 nan 8.230 nan 0.000 0.433 341 A N 0.086 122.984 122.820 0.130 0.000 1.933 341 A HA -0.163 3.292 4.320 -1.443 0.000 0.218 341 A C 2.223 179.888 177.584 0.134 0.000 1.175 341 A CA 1.382 53.489 52.037 0.116 0.000 0.628 341 A CB -0.620 18.427 19.000 0.079 0.000 0.814 341 A HN 0.365 nan 8.150 nan 0.000 0.444 342 L N -1.869 119.441 121.223 0.144 0.000 2.093 342 L HA -0.184 3.291 4.340 -1.443 0.000 0.208 342 L C 2.597 179.581 176.870 0.190 0.000 1.085 342 L CA 1.228 56.150 54.840 0.136 0.000 0.755 342 L CB -0.510 41.621 42.059 0.120 0.000 0.904 342 L HN 0.758 nan 8.230 nan 0.000 0.435 343 W N 1.733 123.093 121.300 0.099 0.000 2.338 343 W HA -0.235 3.560 4.660 -1.442 0.000 0.304 343 W C 1.681 178.365 176.519 0.276 0.000 1.212 343 W CA 1.797 59.240 57.345 0.164 0.000 1.264 343 W CB -0.039 29.480 29.460 0.098 0.000 1.142 343 W HN 0.270 nan 8.180 nan 0.000 0.512 344 D N 0.572 121.123 120.400 0.252 0.000 2.317 344 D HA 0.041 3.815 4.640 -1.443 0.000 0.211 344 D C 0.993 177.416 176.300 0.206 0.000 0.966 344 D CA 0.770 54.867 54.000 0.162 0.000 0.876 344 D CB -0.468 40.407 40.800 0.125 0.000 0.927 344 D HN -0.048 nan 8.370 nan 0.000 0.519 345 A N 1.969 124.880 122.820 0.153 0.000 2.520 345 A HA 0.226 3.681 4.320 -1.443 0.000 0.235 345 A C -2.145 175.458 177.584 0.033 0.000 1.065 345 A CA -0.750 51.340 52.037 0.088 0.000 0.764 345 A CB -0.257 18.766 19.000 0.038 0.000 1.002 345 A HN -0.062 nan 8.150 nan 0.000 0.502 346 P HA 0.219 nan 4.420 nan 0.000 0.266 346 P C -0.607 176.423 177.300 -0.450 0.000 1.193 346 P CA 0.207 63.199 63.100 -0.180 0.000 0.770 346 P CB 0.595 32.294 31.700 -0.002 0.000 0.836 347 V N 3.887 123.280 119.914 -0.869 0.000 2.851 347 V HA 0.385 3.640 4.120 -1.443 0.000 0.307 347 V C -1.453 174.081 176.094 -0.934 0.000 1.129 347 V CA -0.427 61.386 62.300 -0.812 0.000 0.932 347 V CB 1.722 32.944 31.823 -1.002 0.000 1.024 347 V HN 0.562 nan 8.190 nan 0.000 0.426 348 H N 4.869 123.797 119.070 -0.236 0.000 2.607 348 H HA 0.456 4.147 4.556 -1.442 0.000 0.248 348 H C -0.217 175.037 175.328 -0.123 0.000 1.355 348 H CA 0.163 56.121 56.048 -0.150 0.000 1.524 348 H CB 1.479 31.186 29.762 -0.091 0.000 1.563 348 H HN 0.834 nan 8.280 nan 0.000 0.509 349 T N -1.434 113.072 114.554 -0.080 0.000 2.916 349 T HA 0.295 3.779 4.350 -1.443 0.000 0.292 349 T C -2.026 172.600 174.700 -0.124 0.000 1.064 349 T CA -2.270 59.779 62.100 -0.085 0.000 1.011 349 T CB 2.824 71.660 68.868 -0.054 0.000 1.152 349 T HN -0.083 nan 8.240 nan 0.000 0.510 350 P HA -0.046 nan 4.420 nan 0.000 0.216 350 P C 1.194 178.410 177.300 -0.141 0.000 1.154 350 P CA 1.726 64.631 63.100 -0.324 0.000 0.865 350 P CB -0.122 31.203 31.700 -0.626 0.000 0.789 351 A N -2.453 120.281 122.820 -0.144 0.000 2.303 351 A HA 0.270 3.725 4.320 -1.443 0.000 0.217 351 A C 0.647 178.326 177.584 0.158 0.000 1.205 351 A CA 0.299 52.308 52.037 -0.047 0.000 0.875 351 A CB -0.024 18.844 19.000 -0.219 0.000 0.910 351 A HN 0.109 nan 8.150 nan 0.000 0.501 352 L N 0.319 121.583 121.223 0.069 0.000 2.541 352 L HA 0.371 3.846 4.340 -1.443 0.000 0.266 352 L C -1.493 175.236 176.870 -0.235 0.000 0.966 352 L CA -0.543 54.282 54.840 -0.025 0.000 0.871 352 L CB 2.114 44.075 42.059 -0.163 0.000 1.232 352 L HN 0.249 nan 8.230 nan 0.000 0.408 353 N N 3.600 122.220 118.700 -0.133 0.000 2.480 353 N HA 0.662 4.536 4.740 -1.443 0.000 0.289 353 N C -1.546 173.981 175.510 0.029 0.000 1.073 353 N CA -0.411 52.542 53.050 -0.162 0.000 0.885 353 N CB 1.500 39.995 38.487 0.014 0.000 1.421 353 N HN 0.459 nan 8.380 nan 0.000 0.503 354 W N 3.071 124.211 121.300 -0.266 0.000 2.959 354 W HA 0.815 4.608 4.660 -1.444 0.000 0.358 354 W C 0.071 176.437 176.519 -0.255 0.000 1.228 354 W CA -0.488 56.738 57.345 -0.198 0.000 1.183 354 W CB 0.011 29.381 29.460 -0.150 0.000 1.467 354 W HN 0.742 nan 8.180 nan 0.000 0.578 355 G N 1.290 110.241 108.800 0.252 0.000 2.795 355 G HA2 -0.007 3.087 3.960 -1.443 0.000 0.664 355 G HA3 -0.007 3.087 3.960 -1.443 0.000 0.664 355 G C -0.159 174.865 174.900 0.207 0.000 1.381 355 G CA -0.314 44.898 45.100 0.187 0.000 0.853 355 G HN 1.123 nan 8.290 nan 0.000 0.545 356 K N 0.000 120.508 120.400 0.180 0.000 2.780 356 K HA 0.000 3.454 4.320 -1.443 0.000 0.191 356 K CA 0.000 56.388 56.287 0.168 0.000 0.838 356 K CB 0.000 32.558 32.500 0.096 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543