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 3pno_1_D 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 ALGACXXXXX XXXSFTLADN 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 0.000 176.286 176.300 -0.023 0.000 2.045 10 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 10 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 11 V N -0.091 119.807 119.914 -0.026 0.000 2.324 11 V HA -0.210 3.909 4.120 -0.003 0.000 0.250 11 V C 2.186 178.264 176.094 -0.028 0.000 1.060 11 V CA 1.248 63.531 62.300 -0.028 0.000 1.042 11 V CB -0.682 31.121 31.823 -0.034 0.000 0.650 11 V HN 0.195 nan 8.190 nan 0.000 0.450 12 L N 0.391 121.597 121.223 -0.029 0.000 2.056 12 L HA -0.105 4.234 4.340 -0.003 0.000 0.207 12 L C 2.482 179.341 176.870 -0.017 0.000 1.078 12 L CA 2.574 57.399 54.840 -0.025 0.000 0.749 12 L CB -0.998 41.046 42.059 -0.026 0.000 0.901 12 L HN 0.413 nan 8.230 nan 0.000 0.433 13 D N -0.117 120.272 120.400 -0.018 0.000 2.117 13 D HA -0.190 4.448 4.640 -0.003 0.000 0.197 13 D C 2.051 178.340 176.300 -0.018 0.000 0.987 13 D CA 1.075 55.064 54.000 -0.018 0.000 0.829 13 D CB 0.007 40.795 40.800 -0.020 0.000 0.961 13 D HN 0.415 nan 8.370 nan 0.000 0.460 14 E N 0.455 120.643 120.200 -0.019 0.000 2.077 14 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 14 E C 2.167 178.757 176.600 -0.016 0.000 0.989 14 E CA 0.751 57.140 56.400 -0.019 0.000 0.800 14 E CB -0.066 29.622 29.700 -0.020 0.000 0.746 14 E HN 0.373 nan 8.360 nan 0.000 0.452 15 Q N 0.344 120.135 119.800 -0.015 0.000 2.084 15 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 15 Q C 2.298 178.297 176.000 -0.002 0.000 0.978 15 Q CA 0.993 56.790 55.803 -0.010 0.000 0.844 15 Q CB -0.042 28.688 28.738 -0.013 0.000 0.898 15 Q HN 0.301 nan 8.270 nan 0.000 0.426 16 L N -0.057 121.165 121.223 -0.002 0.000 2.072 16 L HA -0.124 4.214 4.340 -0.003 0.000 0.205 16 L C 2.487 179.358 176.870 0.001 0.000 1.079 16 L CA 0.799 55.642 54.840 0.005 0.000 0.752 16 L CB -0.507 41.554 42.059 0.003 0.000 0.906 16 L HN 0.207 nan 8.230 nan 0.000 0.436 17 A N 0.320 123.135 122.820 -0.010 0.000 1.902 17 A HA -0.139 4.180 4.320 -0.003 0.000 0.217 17 A C 2.396 179.972 177.584 -0.013 0.000 1.181 17 A CA 1.732 53.760 52.037 -0.015 0.000 0.623 17 A CB -1.295 17.692 19.000 -0.022 0.000 0.818 17 A HN 0.437 nan 8.150 nan 0.000 0.443 18 G N -0.058 108.734 108.800 -0.012 0.000 2.440 18 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 18 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 18 G C 1.514 176.411 174.900 -0.006 0.000 1.154 18 G CA 1.282 46.372 45.100 -0.016 0.000 0.767 18 G HN 0.551 nan 8.290 nan 0.000 0.552 19 L N 1.315 122.553 121.223 0.025 0.000 2.012 19 L HA 0.099 4.437 4.340 -0.003 0.000 0.210 19 L C 3.053 179.978 176.870 0.092 0.000 1.073 19 L CA 2.371 57.263 54.840 0.087 0.000 0.748 19 L CB -0.661 41.446 42.059 0.080 0.000 0.891 19 L HN 0.226 nan 8.230 nan 0.000 0.431 20 A N -0.643 122.203 122.820 0.043 0.000 1.933 20 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 20 A C 2.325 179.911 177.584 0.003 0.000 1.175 20 A CA 2.018 54.073 52.037 0.030 0.000 0.628 20 A CB -0.512 18.491 19.000 0.005 0.000 0.814 20 A HN 0.542 nan 8.150 nan 0.000 0.444 21 K N -0.400 119.986 120.400 -0.023 0.000 2.103 21 K HA 0.048 4.366 4.320 -0.003 0.000 0.204 21 K C 2.188 178.731 176.600 -0.095 0.000 1.052 21 K CA 1.004 57.262 56.287 -0.047 0.000 0.945 21 K CB -0.246 32.226 32.500 -0.046 0.000 0.722 21 K HN 0.423 nan 8.250 nan 0.000 0.443 22 A N 0.869 123.597 122.820 -0.153 0.000 2.014 22 A HA -0.079 4.240 4.320 -0.003 0.000 0.218 22 A C 0.383 177.606 177.584 -0.602 0.000 1.163 22 A CA 0.912 52.728 52.037 -0.368 0.000 0.652 22 A CB -0.095 18.645 19.000 -0.434 0.000 0.808 22 A HN 0.239 nan 8.150 nan 0.000 0.449 23 H N -0.919 118.143 119.070 -0.013 0.000 2.716 23 H HA 0.215 4.770 4.556 -0.002 0.000 0.260 23 H C -2.256 173.066 175.328 -0.009 0.000 1.280 23 H CA -1.671 54.370 56.048 -0.011 0.000 1.506 23 H CB 0.838 30.593 29.762 -0.010 0.000 1.514 23 H HN 0.270 nan 8.280 nan 0.000 0.502 24 P HA -0.112 nan 4.420 nan 0.000 0.234 24 P C 1.416 178.741 177.300 0.043 0.000 1.167 24 P CA 0.660 63.780 63.100 0.034 0.000 0.763 24 P CB 0.225 31.930 31.700 0.008 0.000 0.835 25 S N -1.255 114.484 115.700 0.065 0.000 2.515 25 S HA -0.000 4.468 4.470 -0.003 0.000 0.231 25 S C 0.905 175.532 174.600 0.044 0.000 0.987 25 S CA 0.160 58.388 58.200 0.046 0.000 0.936 25 S CB -0.906 62.321 63.200 0.044 0.000 0.766 25 S HN 0.073 nan 8.310 nan 0.000 0.528 26 L N 1.034 122.294 121.223 0.061 0.000 2.352 26 L HA 0.542 4.880 4.340 -0.003 0.000 0.269 26 L C -0.387 176.507 176.870 0.040 0.000 1.034 26 L CA -0.663 54.208 54.840 0.051 0.000 0.806 26 L CB 1.789 43.884 42.059 0.059 0.000 1.244 26 L HN -0.029 nan 8.230 nan 0.000 0.447 27 T N 2.545 117.120 114.554 0.036 0.000 2.809 27 T HA 0.386 4.734 4.350 -0.003 0.000 0.284 27 T C -0.706 173.997 174.700 0.005 0.000 0.992 27 T CA -0.366 61.746 62.100 0.020 0.000 0.957 27 T CB 1.548 70.433 68.868 0.028 0.000 0.942 27 T HN 0.211 nan 8.240 nan 0.000 0.439 28 L N 5.033 126.244 121.223 -0.019 0.000 2.261 28 L HA 0.359 4.697 4.340 -0.003 0.000 0.289 28 L C 0.124 176.930 176.870 -0.107 0.000 1.059 28 L CA -0.224 54.586 54.840 -0.050 0.000 0.816 28 L CB 0.012 42.048 42.059 -0.038 0.000 1.191 28 L HN 0.648 nan 8.230 nan 0.000 0.431 29 H N 4.951 123.822 119.070 -0.332 0.000 2.511 29 H HA 0.408 4.962 4.556 -0.002 0.000 0.346 29 H C -1.155 173.972 175.328 -0.334 0.000 1.128 29 H CA -0.445 55.331 56.048 -0.454 0.000 1.342 29 H CB 1.193 30.319 29.762 -1.061 0.000 1.470 29 H HN 0.620 nan 8.280 nan 0.000 0.546 30 Q N 2.367 121.820 119.800 -0.579 0.000 2.377 30 Q HA 0.182 4.520 4.340 -0.003 0.000 0.271 30 Q C -0.545 175.329 176.000 -0.210 0.000 1.077 30 Q CA -0.841 54.798 55.803 -0.273 0.000 0.820 30 Q CB 1.883 30.498 28.738 -0.206 0.000 1.347 30 Q HN 0.768 nan 8.270 nan 0.000 0.444 31 D N 1.445 121.839 120.400 -0.010 0.000 2.828 31 D HA -0.104 4.534 4.640 -0.003 0.000 0.241 31 D C -2.195 174.242 176.300 0.228 0.000 1.142 31 D CA 0.367 54.407 54.000 0.066 0.000 0.755 31 D CB -0.392 40.411 40.800 0.004 0.000 1.014 31 D HN 0.395 nan 8.370 nan 0.000 0.420 32 P HA 0.331 nan 4.420 nan 0.000 0.284 32 P C -0.103 177.356 177.300 0.265 0.000 1.287 32 P CA -0.642 62.599 63.100 0.236 0.000 0.824 32 P CB 1.088 32.926 31.700 0.230 0.000 1.180 33 V N 1.844 121.856 119.914 0.162 0.000 2.461 33 V HA 0.328 4.446 4.120 -0.003 0.000 0.275 33 V C -0.106 176.097 176.094 0.182 0.000 1.047 33 V CA 0.455 62.803 62.300 0.080 0.000 0.955 33 V CB -0.754 31.095 31.823 0.043 0.000 0.988 33 V HN 0.705 nan 8.190 nan 0.000 0.471 34 Y N 2.497 122.854 120.300 0.095 0.000 2.750 34 Y HA 0.819 5.368 4.550 -0.002 0.000 0.335 34 Y C -1.304 174.636 175.900 0.067 0.000 1.252 34 Y CA -1.513 56.618 58.100 0.051 0.000 1.064 34 Y CB 1.457 39.916 38.460 -0.001 0.000 1.321 34 Y HN 0.192 nan 8.280 nan 0.000 0.451 35 V N 1.546 121.607 119.914 0.246 0.000 2.709 35 V HA 0.808 4.926 4.120 -0.003 0.000 0.308 35 V C -0.408 175.800 176.094 0.189 0.000 1.062 35 V CA -0.023 62.361 62.300 0.140 0.000 0.901 35 V CB 1.595 33.477 31.823 0.099 0.000 1.003 35 V HN 1.129 nan 8.190 nan 0.000 0.425 36 T N 1.271 115.909 114.554 0.141 0.000 2.887 36 T HA 0.647 4.995 4.350 -0.003 0.000 0.292 36 T C -0.340 174.404 174.700 0.072 0.000 1.087 36 T CA -1.060 61.112 62.100 0.120 0.000 1.009 36 T CB 1.630 70.584 68.868 0.142 0.000 1.203 36 T HN 0.501 nan 8.240 nan 0.000 0.518 37 R N 0.356 120.889 120.500 0.055 0.000 2.537 37 R HA 0.450 4.788 4.340 -0.003 0.000 0.280 37 R C 1.680 178.002 176.300 0.037 0.000 1.058 37 R CA 0.182 56.305 56.100 0.038 0.000 1.057 37 R CB 0.391 30.708 30.300 0.028 0.000 0.973 37 R HN 0.859 nan 8.270 nan 0.000 0.438 38 A N 2.891 125.730 122.820 0.031 0.000 1.986 38 A HA -0.217 4.101 4.320 -0.003 0.000 0.220 38 A C 1.327 178.923 177.584 0.021 0.000 1.171 38 A CA 1.986 54.039 52.037 0.026 0.000 0.640 38 A CB -0.321 18.691 19.000 0.020 0.000 0.811 38 A HN 0.880 nan 8.150 nan 0.000 0.451 39 D N -0.306 120.104 120.400 0.017 0.000 2.340 39 D HA 0.357 4.995 4.640 -0.003 0.000 0.220 39 D C 0.602 176.909 176.300 0.011 0.000 1.039 39 D CA 0.456 54.463 54.000 0.011 0.000 0.866 39 D CB -0.588 40.215 40.800 0.006 0.000 0.913 39 D HN 0.383 nan 8.370 nan 0.000 0.523 40 A N 1.875 124.705 122.820 0.017 0.000 2.425 40 A HA 0.447 4.765 4.320 -0.003 0.000 0.249 40 A C -2.094 175.497 177.584 0.012 0.000 1.084 40 A CA -1.053 50.992 52.037 0.013 0.000 0.781 40 A CB -0.029 18.983 19.000 0.021 0.000 1.019 40 A HN 0.109 nan 8.150 nan 0.000 0.490 41 P HA 0.229 nan 4.420 nan 0.000 0.276 41 P C -0.714 176.581 177.300 -0.007 0.000 1.235 41 P CA -0.077 63.017 63.100 -0.010 0.000 0.772 41 P CB 0.941 32.627 31.700 -0.022 0.000 0.871 42 V N 3.617 123.526 119.914 -0.007 0.000 2.389 42 V HA 0.290 4.408 4.120 -0.003 0.000 0.264 42 V C 1.059 177.147 176.094 -0.009 0.000 1.049 42 V CA -0.613 61.684 62.300 -0.005 0.000 0.932 42 V CB 0.263 32.084 31.823 -0.002 0.000 1.011 42 V HN 0.725 nan 8.190 nan 0.000 0.475 43 A N 4.256 127.071 122.820 -0.009 0.000 2.511 43 A HA 0.525 4.844 4.320 -0.003 0.000 0.242 43 A C 1.496 179.075 177.584 -0.009 0.000 1.069 43 A CA 0.635 52.665 52.037 -0.011 0.000 0.763 43 A CB -0.196 18.799 19.000 -0.009 0.000 1.001 43 A HN 2.090 nan 8.150 nan 0.000 0.498 44 G N 1.328 110.122 108.800 -0.011 0.000 2.157 44 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.248 44 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.248 44 G C 0.056 174.952 174.900 -0.007 0.000 0.979 44 G CA 0.686 45.781 45.100 -0.008 0.000 0.650 44 G HN 0.885 nan 8.290 nan 0.000 0.529 45 K N -0.075 120.320 120.400 -0.009 0.000 2.422 45 K HA 0.613 4.931 4.320 -0.003 0.000 0.251 45 K C 0.163 176.756 176.600 -0.012 0.000 0.933 45 K CA -1.044 55.239 56.287 -0.007 0.000 0.798 45 K CB 3.040 35.538 32.500 -0.004 0.000 1.238 45 K HN 0.031 nan 8.250 nan 0.000 0.428 46 V N 2.167 122.076 119.914 -0.009 0.000 2.617 46 V HA 0.027 4.145 4.120 -0.003 0.000 0.304 46 V C 0.309 176.397 176.094 -0.010 0.000 1.040 46 V CA 0.093 62.386 62.300 -0.012 0.000 1.149 46 V CB 0.700 32.522 31.823 -0.002 0.000 0.914 46 V HN 0.882 nan 8.190 nan 0.000 0.487 47 A N 6.213 129.023 122.820 -0.015 0.000 2.301 47 A HA 0.758 5.076 4.320 -0.003 0.000 0.312 47 A C -0.776 176.806 177.584 -0.003 0.000 1.182 47 A CA -0.503 51.527 52.037 -0.012 0.000 0.826 47 A CB 0.538 19.523 19.000 -0.025 0.000 1.134 47 A HN 0.678 nan 8.150 nan 0.000 0.501 48 L N 1.975 123.201 121.223 0.005 0.000 2.317 48 L HA 0.667 5.005 4.340 -0.003 0.000 0.281 48 L C -0.353 176.529 176.870 0.020 0.000 1.024 48 L CA -0.010 54.838 54.840 0.014 0.000 0.810 48 L CB 1.551 43.619 42.059 0.014 0.000 1.240 48 L HN 0.727 nan 8.230 nan 0.000 0.427 49 L N 2.102 123.342 121.223 0.028 0.000 2.422 49 L HA 0.791 5.129 4.340 -0.003 0.000 0.264 49 L C -0.625 176.268 176.870 0.039 0.000 0.984 49 L CA 0.144 55.010 54.840 0.044 0.000 0.819 49 L CB 2.111 44.201 42.059 0.053 0.000 1.330 49 L HN 0.684 nan 8.230 nan 0.000 0.410 50 S N 1.882 117.583 115.700 0.003 0.000 2.840 50 S HA 1.030 5.498 4.470 -0.003 0.000 0.307 50 S C -0.768 173.784 174.600 -0.080 0.000 1.180 50 S CA 0.027 58.137 58.200 -0.150 0.000 0.846 50 S CB 1.992 64.945 63.200 -0.412 0.000 1.233 50 S HN 1.150 nan 8.310 nan 0.000 0.548 51 G N -1.087 107.548 108.800 -0.274 0.000 2.325 51 G HA2 0.563 4.521 3.960 -0.003 0.000 0.297 51 G HA3 0.563 4.521 3.960 -0.003 0.000 0.297 51 G C -0.454 174.584 174.900 0.229 0.000 1.448 51 G CA 0.220 45.371 45.100 0.086 0.000 0.838 51 G HN 1.588 nan 8.290 nan 0.000 0.579 52 G N -1.778 107.215 108.800 0.322 0.000 2.320 52 G HA2 0.682 4.641 3.960 -0.003 0.000 0.296 52 G HA3 0.682 4.641 3.960 -0.003 0.000 0.296 52 G C 0.174 175.208 174.900 0.223 0.000 1.306 52 G CA 0.340 45.630 45.100 0.317 0.000 0.836 52 G HN 1.830 nan 8.290 nan 0.000 0.517 53 G N -0.042 108.849 108.800 0.152 0.000 2.559 53 G HA2 0.458 4.417 3.960 -0.003 0.000 0.235 53 G HA3 0.458 4.417 3.960 -0.003 0.000 0.235 53 G C 0.612 175.608 174.900 0.159 0.000 1.266 53 G CA 0.849 46.015 45.100 0.110 0.000 0.847 53 G HN 0.993 nan 8.290 nan 0.000 0.583 54 S N -0.547 115.205 115.700 0.087 0.000 2.589 54 S HA 0.499 4.968 4.470 -0.003 0.000 0.265 54 S C 1.444 176.076 174.600 0.052 0.000 1.342 54 S CA 0.842 59.078 58.200 0.059 0.000 1.005 54 S CB 1.151 64.348 63.200 -0.005 0.000 0.909 54 S HN 1.948 nan 8.310 nan 0.000 0.555 55 G N 1.068 109.893 108.800 0.041 0.000 2.184 55 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.206 55 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.206 55 G C 0.032 175.072 174.900 0.234 0.000 0.995 55 G CA 0.038 45.172 45.100 0.056 0.000 0.651 55 G HN 0.684 nan 8.290 nan 0.000 0.511 56 N N 0.514 119.330 118.700 0.193 0.000 2.235 56 N HA 0.352 5.091 4.740 -0.003 0.000 0.231 56 N C -0.181 175.372 175.510 0.071 0.000 1.177 56 N CA -0.404 52.733 53.050 0.144 0.000 0.874 56 N CB 0.588 39.152 38.487 0.128 0.000 1.097 56 N HN 0.376 nan 8.380 nan 0.000 0.518 57 E N 1.718 121.946 120.200 0.046 0.000 2.481 57 E HA -0.048 4.301 4.350 -0.003 0.000 0.263 57 E C -1.437 175.147 176.600 -0.026 0.000 0.992 57 E CA -0.866 55.531 56.400 -0.006 0.000 0.938 57 E CB 0.537 30.228 29.700 -0.015 0.000 0.933 57 E HN 0.179 nan 8.360 nan 0.000 0.453 58 P HA -0.075 nan 4.420 nan 0.000 0.245 58 P C -0.052 177.101 177.300 -0.245 0.000 1.212 58 P CA 0.462 63.425 63.100 -0.227 0.000 0.774 58 P CB 0.377 31.827 31.700 -0.417 0.000 0.999 59 M N 0.945 120.542 119.600 -0.005 0.000 2.227 59 M HA 0.040 4.518 4.480 -0.003 0.000 0.349 59 M C 0.861 177.127 176.300 -0.057 0.000 1.443 59 M CA 0.317 55.617 55.300 0.000 0.000 1.110 59 M CB 0.271 32.810 32.600 -0.101 0.000 1.773 59 M HN 0.016 nan 8.290 nan 0.000 0.463 60 H N 2.389 121.560 119.070 0.168 0.000 2.874 60 H HA 0.098 4.652 4.556 -0.003 0.000 0.264 60 H C 1.610 177.008 175.328 0.117 0.000 1.007 60 H CA 0.239 56.431 56.048 0.240 0.000 1.207 60 H CB 0.479 30.375 29.762 0.223 0.000 1.487 60 H HN 0.780 nan 8.280 nan 0.000 0.505 61 C N 0.801 120.179 119.300 0.131 0.000 2.432 61 C HA -0.033 4.426 4.460 -0.003 0.000 0.280 61 C C 2.817 177.756 174.990 -0.085 0.000 1.353 61 C CA 1.218 60.265 59.018 0.048 0.000 1.766 61 C CB -1.259 26.505 27.740 0.040 0.000 1.924 61 C HN 0.646 nan 8.230 nan 0.000 0.509 62 G N -1.597 107.051 108.800 -0.254 0.000 2.625 62 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.214 62 G HA3 -0.137 3.822 3.960 -0.003 0.000 0.214 62 G C 0.872 175.493 174.900 -0.464 0.000 1.132 62 G CA 0.417 45.251 45.100 -0.444 0.000 0.782 62 G HN 0.703 nan 8.290 nan 0.000 0.538 63 Y N -0.228 120.075 120.300 0.005 0.000 2.607 63 Y HA 0.445 4.993 4.550 -0.002 0.000 0.266 63 Y C 0.637 176.529 175.900 -0.013 0.000 1.178 63 Y CA -0.900 57.198 58.100 -0.004 0.000 1.226 63 Y CB 0.532 39.019 38.460 0.045 0.000 1.144 63 Y HN -0.012 nan 8.280 nan 0.000 0.528 64 I N 1.205 121.816 120.570 0.068 0.000 2.325 64 I HA 0.555 4.723 4.170 -0.003 0.000 0.291 64 I C 0.643 176.766 176.117 0.009 0.000 1.019 64 I CA 0.167 61.495 61.300 0.047 0.000 1.302 64 I CB 0.756 38.781 38.000 0.041 0.000 1.401 64 I HN 0.287 nan 8.210 nan 0.000 0.485 65 G N 4.759 113.567 108.800 0.015 0.000 2.356 65 G HA2 0.019 3.977 3.960 -0.003 0.000 0.300 65 G HA3 0.019 3.977 3.960 -0.003 0.000 0.300 65 G C -1.451 173.451 174.900 0.003 0.000 1.331 65 G CA -0.891 44.215 45.100 0.009 0.000 0.905 65 G HN 0.532 nan 8.290 nan 0.000 0.587 66 Q N -0.083 119.731 119.800 0.025 0.000 2.263 66 Q HA 0.387 4.725 4.340 -0.003 0.000 0.289 66 Q C 1.423 177.395 176.000 -0.046 0.000 1.061 66 Q CA 1.910 57.727 55.803 0.022 0.000 0.927 66 Q CB 0.084 28.878 28.738 0.094 0.000 1.154 66 Q HN 2.439 nan 8.270 nan 0.000 0.378 67 G N 2.793 111.556 108.800 -0.061 0.000 2.176 67 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.253 67 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.253 67 G C -0.123 174.700 174.900 -0.128 0.000 0.979 67 G CA 0.516 45.545 45.100 -0.119 0.000 0.641 67 G HN 0.642 nan 8.290 nan 0.000 0.530 68 M N -1.398 118.153 119.600 -0.081 0.000 2.171 68 M HA 0.637 5.116 4.480 -0.003 0.000 0.428 68 M C -0.404 175.895 176.300 -0.003 0.000 2.095 68 M CA -0.561 54.707 55.300 -0.053 0.000 1.282 68 M CB 0.377 32.942 32.600 -0.058 0.000 3.146 68 M HN 0.001 nan 8.290 nan 0.000 0.859 69 L N 1.113 122.359 121.223 0.038 0.000 2.417 69 L HA 0.241 4.579 4.340 -0.003 0.000 0.268 69 L C 0.763 177.657 176.870 0.039 0.000 1.158 69 L CA -0.311 54.561 54.840 0.052 0.000 0.819 69 L CB 1.048 43.168 42.059 0.101 0.000 1.112 69 L HN 0.667 nan 8.230 nan 0.000 0.458 70 S N 0.613 116.331 115.700 0.031 0.000 2.458 70 S HA 0.183 4.651 4.470 -0.003 0.000 0.223 70 S C 0.556 175.180 174.600 0.041 0.000 1.019 70 S CA 0.555 58.771 58.200 0.026 0.000 0.937 70 S CB 0.404 63.609 63.200 0.009 0.000 0.788 70 S HN 0.892 nan 8.310 nan 0.000 0.511 71 G N -0.282 108.548 108.800 0.051 0.000 2.623 71 G HA2 0.667 4.625 3.960 -0.003 0.000 0.290 71 G HA3 0.667 4.625 3.960 -0.003 0.000 0.290 71 G C -2.042 172.909 174.900 0.085 0.000 1.437 71 G CA -0.098 45.046 45.100 0.074 0.000 0.798 71 G HN 0.374 nan 8.290 nan 0.000 0.488 72 A N -1.025 121.865 122.820 0.115 0.000 2.549 72 A HA 0.660 4.978 4.320 -0.003 0.000 0.297 72 A C -0.924 176.745 177.584 0.142 0.000 1.061 72 A CA -0.495 51.616 52.037 0.122 0.000 0.690 72 A CB 1.313 20.415 19.000 0.169 0.000 1.287 72 A HN 1.420 nan 8.150 nan 0.000 0.402 73 C N 3.663 123.038 119.300 0.126 0.000 2.301 73 C HA 0.617 5.075 4.460 -0.003 0.000 0.313 73 C C -2.397 172.674 174.990 0.135 0.000 1.121 73 C CA -1.151 57.938 59.018 0.118 0.000 1.507 73 C CB 0.308 28.061 27.740 0.021 0.000 1.975 73 C HN 0.654 nan 8.230 nan 0.000 0.425 74 P HA 0.379 nan 4.420 nan 0.000 0.278 74 P C 0.114 177.469 177.300 0.092 0.000 1.238 74 P CA 0.645 63.824 63.100 0.131 0.000 0.794 74 P CB 1.429 33.196 31.700 0.111 0.000 0.955 75 G N 1.577 110.427 108.800 0.082 0.000 2.795 75 G HA2 0.327 4.285 3.960 -0.003 0.000 0.267 75 G HA3 0.327 4.285 3.960 -0.003 0.000 0.267 75 G C -0.255 174.656 174.900 0.020 0.000 1.362 75 G CA -0.449 44.677 45.100 0.043 0.000 1.048 75 G HN 0.375 nan 8.290 nan 0.000 0.547 76 E N -0.444 119.752 120.200 -0.007 0.000 2.416 76 E HA 0.075 4.423 4.350 -0.003 0.000 0.254 76 E C 0.624 177.190 176.600 -0.057 0.000 1.241 76 E CA -0.453 55.926 56.400 -0.034 0.000 0.969 76 E CB 0.573 30.247 29.700 -0.043 0.000 0.999 76 E HN 0.095 nan 8.360 nan 0.000 0.481 77 I N 2.040 122.540 120.570 -0.117 0.000 2.919 77 I HA -0.218 3.950 4.170 -0.003 0.000 0.299 77 I C 0.537 176.556 176.117 -0.163 0.000 1.221 77 I CA 0.605 61.760 61.300 -0.242 0.000 1.424 77 I CB -1.245 36.541 38.000 -0.356 0.000 1.358 77 I HN 0.451 nan 8.210 nan 0.000 0.551 78 F N 2.963 122.848 119.950 -0.108 0.000 3.100 78 F HA -0.264 4.262 4.527 -0.002 0.000 0.284 78 F C 0.702 176.266 175.800 -0.393 0.000 0.875 78 F CA 0.533 58.362 58.000 -0.284 0.000 1.039 78 F CB -2.672 36.185 39.000 -0.239 0.000 1.111 78 F HN 0.441 nan 8.300 nan 0.000 0.575 79 T N -0.839 113.667 114.554 -0.079 0.000 2.879 79 T HA 0.423 4.771 4.350 -0.003 0.000 0.290 79 T C -0.015 174.658 174.700 -0.046 0.000 0.993 79 T CA -0.382 61.655 62.100 -0.105 0.000 0.975 79 T CB 2.348 71.171 68.868 -0.076 0.000 0.981 79 T HN 0.216 nan 8.240 nan 0.000 0.439 80 S N 4.356 120.035 115.700 -0.035 0.000 2.558 80 S HA 0.151 4.619 4.470 -0.003 0.000 0.291 80 S C -2.050 172.566 174.600 0.027 0.000 1.306 80 S CA -0.934 57.291 58.200 0.042 0.000 1.056 80 S CB 0.015 63.259 63.200 0.075 0.000 0.836 80 S HN 0.434 nan 8.310 nan 0.000 0.504 81 P HA 0.095 nan 4.420 nan 0.000 0.269 81 P C -0.065 177.201 177.300 -0.056 0.000 1.209 81 P CA -0.238 62.858 63.100 -0.007 0.000 0.776 81 P CB -0.028 31.657 31.700 -0.024 0.000 0.876 82 T N 0.020 114.548 114.554 -0.043 0.000 2.860 82 T HA 0.166 4.514 4.350 -0.003 0.000 0.299 82 T C -1.415 173.229 174.700 -0.093 0.000 1.045 82 T CA -1.421 60.648 62.100 -0.052 0.000 1.071 82 T CB -0.184 68.669 68.868 -0.026 0.000 0.985 82 T HN 0.319 nan 8.240 nan 0.000 0.537 83 P HA -0.072 nan 4.420 nan 0.000 0.223 83 P C 1.154 178.410 177.300 -0.072 0.000 1.151 83 P CA 0.894 63.920 63.100 -0.124 0.000 0.787 83 P CB 0.022 31.664 31.700 -0.097 0.000 0.788 84 D N 1.364 121.741 120.400 -0.039 0.000 2.123 84 D HA -0.206 4.432 4.640 -0.003 0.000 0.196 84 D C 1.568 177.888 176.300 0.034 0.000 0.992 84 D CA 1.322 55.335 54.000 0.021 0.000 0.833 84 D CB -0.672 40.143 40.800 0.026 0.000 0.954 84 D HN 0.185 nan 8.370 nan 0.000 0.455 85 K N 0.267 120.663 120.400 -0.007 0.000 2.026 85 K HA -0.050 4.268 4.320 -0.003 0.000 0.208 85 K C 2.538 179.014 176.600 -0.207 0.000 1.048 85 K CA 1.215 57.487 56.287 -0.025 0.000 0.929 85 K CB -0.117 32.396 32.500 0.022 0.000 0.713 85 K HN 0.229 nan 8.250 nan 0.000 0.439 86 I N 0.134 120.573 120.570 -0.218 0.000 2.202 86 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 86 I C 2.262 178.250 176.117 -0.215 0.000 1.091 86 I CA 1.062 62.185 61.300 -0.295 0.000 1.368 86 I CB -0.274 37.429 38.000 -0.496 0.000 1.058 86 I HN 0.057 nan 8.210 nan 0.000 0.410 87 F N 2.080 121.876 119.950 -0.258 0.000 2.075 87 F HA -0.223 4.302 4.527 -0.003 0.000 0.297 87 F C 2.559 178.210 175.800 -0.248 0.000 1.113 87 F CA 1.747 59.622 58.000 -0.209 0.000 1.218 87 F CB -0.159 38.750 39.000 -0.151 0.000 0.984 87 F HN -0.034 nan 8.300 nan 0.000 0.472 88 E N -0.403 119.627 120.200 -0.284 0.000 2.106 88 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 88 E C 2.490 178.618 176.600 -0.786 0.000 0.984 88 E CA 1.160 57.287 56.400 -0.454 0.000 0.806 88 E CB -1.298 28.286 29.700 -0.194 0.000 0.750 88 E HN 0.538 nan 8.360 nan 0.000 0.458 89 C N 0.793 119.453 119.300 -1.066 0.000 2.453 89 C HA 0.005 4.464 4.460 -0.003 0.000 0.277 89 C C 2.861 177.554 174.990 -0.495 0.000 1.262 89 C CA 1.211 59.583 59.018 -1.076 0.000 1.718 89 C CB -0.961 26.280 27.740 -0.831 0.000 2.031 89 C HN 0.466 nan 8.230 nan 0.000 0.480 90 A N 0.312 122.892 122.820 -0.400 0.000 1.902 90 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 90 A C 2.256 179.656 177.584 -0.307 0.000 1.181 90 A CA 2.005 53.874 52.037 -0.281 0.000 0.623 90 A CB -0.578 18.284 19.000 -0.231 0.000 0.818 90 A HN 0.598 nan 8.150 nan 0.000 0.443 91 M N -1.044 118.292 119.600 -0.441 0.000 2.117 91 M HA -0.183 4.296 4.480 -0.003 0.000 0.262 91 M C 2.336 178.490 176.300 -0.243 0.000 1.065 91 M CA 2.060 57.128 55.300 -0.387 0.000 1.114 91 M CB -1.137 31.150 32.600 -0.521 0.000 1.361 91 M HN 0.628 nan 8.290 nan 0.000 0.408 92 Q N 0.890 120.549 119.800 -0.235 0.000 2.084 92 Q HA -0.106 4.233 4.340 -0.003 0.000 0.202 92 Q C 1.812 177.764 176.000 -0.079 0.000 0.978 92 Q CA 2.061 57.795 55.803 -0.116 0.000 0.844 92 Q CB -0.298 28.414 28.738 -0.043 0.000 0.898 92 Q HN 0.489 nan 8.270 nan 0.000 0.426 93 V N -1.953 117.902 119.914 -0.098 0.000 3.235 93 V HA 0.091 4.209 4.120 -0.003 0.000 0.259 93 V C 0.609 176.667 176.094 -0.061 0.000 1.133 93 V CA 0.496 62.761 62.300 -0.058 0.000 1.128 93 V CB -0.543 31.254 31.823 -0.044 0.000 0.757 93 V HN 0.181 nan 8.190 nan 0.000 0.469 94 D N 2.401 122.749 120.400 -0.088 0.000 2.520 94 D HA 0.195 4.833 4.640 -0.003 0.000 0.243 94 D C 1.077 177.341 176.300 -0.059 0.000 1.160 94 D CA 1.131 55.084 54.000 -0.079 0.000 0.877 94 D CB 1.144 41.883 40.800 -0.103 0.000 1.150 94 D HN 0.386 nan 8.370 nan 0.000 0.494 95 G N 2.133 110.906 108.800 -0.046 0.000 3.605 95 G HA2 0.419 4.377 3.960 -0.003 0.000 0.277 95 G HA3 0.419 4.377 3.960 -0.003 0.000 0.277 95 G C 1.030 175.909 174.900 -0.035 0.000 1.093 95 G CA 0.141 45.220 45.100 -0.035 0.000 0.821 95 G HN 0.873 nan 8.290 nan 0.000 0.532 96 G N 0.337 109.110 108.800 -0.045 0.000 2.175 96 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.244 96 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.244 96 G C 0.766 175.638 174.900 -0.047 0.000 0.982 96 G CA 0.388 45.461 45.100 -0.044 0.000 0.641 96 G HN 0.405 nan 8.290 nan 0.000 0.527 97 E N 0.490 120.662 120.200 -0.047 0.000 2.538 97 E HA 0.448 4.796 4.350 -0.003 0.000 0.207 97 E C 1.277 177.836 176.600 -0.068 0.000 1.002 97 E CA 0.803 57.174 56.400 -0.048 0.000 0.952 97 E CB 0.614 30.296 29.700 -0.029 0.000 1.031 97 E HN 1.786 nan 8.360 nan 0.000 0.476 98 G N 0.277 109.029 108.800 -0.079 0.000 2.661 98 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.685 98 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.685 98 G C -0.789 174.074 174.900 -0.061 0.000 1.298 98 G CA -0.527 44.517 45.100 -0.094 0.000 0.855 98 G HN 0.030 nan 8.290 nan 0.000 0.560 99 V N 0.430 120.314 119.914 -0.050 0.000 2.588 99 V HA 0.697 4.815 4.120 -0.003 0.000 0.304 99 V C -0.099 176.005 176.094 0.016 0.000 1.042 99 V CA -0.761 61.525 62.300 -0.024 0.000 0.877 99 V CB 1.611 33.409 31.823 -0.042 0.000 0.996 99 V HN 1.078 nan 8.190 nan 0.000 0.425 100 L N 5.917 127.158 121.223 0.030 0.000 2.282 100 L HA 0.604 4.943 4.340 -0.003 0.000 0.288 100 L C -0.680 176.226 176.870 0.061 0.000 1.033 100 L CA 0.052 54.927 54.840 0.058 0.000 0.807 100 L CB 1.166 43.255 42.059 0.050 0.000 1.209 100 L HN 0.541 nan 8.230 nan 0.000 0.423 101 L N 6.716 127.992 121.223 0.089 0.000 2.272 101 L HA 0.472 4.811 4.340 -0.003 0.000 0.289 101 L C -0.446 176.412 176.870 -0.021 0.000 1.032 101 L CA -0.424 54.465 54.840 0.083 0.000 0.810 101 L CB 1.218 43.402 42.059 0.209 0.000 1.205 101 L HN 0.537 nan 8.230 nan 0.000 0.422 102 I N 5.075 125.582 120.570 -0.106 0.000 2.315 102 I HA 0.359 4.527 4.170 -0.003 0.000 0.291 102 I C -0.272 175.632 176.117 -0.355 0.000 1.006 102 I CA -0.210 61.002 61.300 -0.145 0.000 1.265 102 I CB 1.193 39.151 38.000 -0.070 0.000 1.387 102 I HN 0.463 nan 8.210 nan 0.000 0.475 103 I N 6.758 127.139 120.570 -0.315 0.000 2.418 103 I HA 0.323 4.491 4.170 -0.003 0.000 0.287 103 I C -0.160 175.872 176.117 -0.142 0.000 1.008 103 I CA -0.808 60.228 61.300 -0.438 0.000 1.104 103 I CB 1.444 39.197 38.000 -0.411 0.000 1.264 103 I HN 0.446 nan 8.210 nan 0.000 0.438 104 K N 3.421 123.809 120.400 -0.020 0.000 2.270 104 K HA 0.137 4.455 4.320 -0.003 0.000 0.276 104 K C 0.075 176.711 176.600 0.060 0.000 1.023 104 K CA -0.521 55.834 56.287 0.115 0.000 0.955 104 K CB 0.559 33.289 32.500 0.383 0.000 0.975 104 K HN 0.366 nan 8.250 nan 0.000 0.471 105 N N 3.013 121.622 118.700 -0.152 0.000 2.549 105 N HA 0.040 4.779 4.740 -0.003 0.000 0.267 105 N C -1.782 173.413 175.510 -0.526 0.000 1.182 105 N CA 0.324 53.231 53.050 -0.237 0.000 1.019 105 N CB -0.187 38.176 38.487 -0.206 0.000 1.380 105 N HN 0.336 nan 8.380 nan 0.000 0.505 106 Y N -0.720 119.633 120.300 0.089 0.000 2.524 106 Y HA 0.171 4.719 4.550 -0.003 0.000 0.347 106 Y C 1.770 177.726 175.900 0.094 0.000 1.005 106 Y CA -0.937 57.235 58.100 0.121 0.000 1.025 106 Y CB 1.514 40.072 38.460 0.164 0.000 1.275 106 Y HN 0.334 nan 8.280 nan 0.000 0.460 107 T N -2.294 112.401 114.554 0.234 0.000 2.759 107 T HA -0.140 4.209 4.350 -0.003 0.000 0.269 107 T C 1.936 176.712 174.700 0.126 0.000 1.042 107 T CA 1.556 63.740 62.100 0.139 0.000 1.140 107 T CB -0.642 68.298 68.868 0.119 0.000 0.864 107 T HN 0.885 nan 8.240 nan 0.000 0.455 108 G N 1.721 110.605 108.800 0.140 0.000 2.453 108 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.215 108 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.215 108 G C 1.283 176.271 174.900 0.147 0.000 1.201 108 G CA 1.035 46.195 45.100 0.099 0.000 0.784 108 G HN 0.496 nan 8.290 nan 0.000 0.545 109 D N 0.675 121.210 120.400 0.224 0.000 2.104 109 D HA -0.115 4.523 4.640 -0.003 0.000 0.194 109 D C 2.549 179.051 176.300 0.336 0.000 0.994 109 D CA 0.479 54.687 54.000 0.347 0.000 0.830 109 D CB -0.198 40.809 40.800 0.345 0.000 0.959 109 D HN 0.175 nan 8.370 nan 0.000 0.452 110 I N 0.683 121.369 120.570 0.193 0.000 2.118 110 I HA -0.235 3.934 4.170 -0.003 0.000 0.241 110 I C 2.590 178.758 176.117 0.084 0.000 1.070 110 I CA 0.946 62.309 61.300 0.105 0.000 1.327 110 I CB -1.065 36.952 38.000 0.027 0.000 1.034 110 I HN 0.126 nan 8.210 nan 0.000 0.405 111 L N 0.505 121.766 121.223 0.064 0.000 1.971 111 L HA -0.297 4.041 4.340 -0.003 0.000 0.215 111 L C 2.375 179.278 176.870 0.054 0.000 1.072 111 L CA 1.845 56.704 54.840 0.032 0.000 0.758 111 L CB -0.529 41.547 42.059 0.028 0.000 0.889 111 L HN 0.344 nan 8.230 nan 0.000 0.433 112 N N -0.503 118.242 118.700 0.075 0.000 2.142 112 N HA -0.161 4.577 4.740 -0.003 0.000 0.186 112 N C 1.664 177.157 175.510 -0.027 0.000 1.023 112 N CA 1.297 54.349 53.050 0.005 0.000 0.852 112 N CB -0.452 38.012 38.487 -0.039 0.000 0.998 112 N HN 0.206 nan 8.380 nan 0.000 0.424 113 F N 1.731 121.707 119.950 0.044 0.000 2.234 113 F HA -0.012 4.514 4.527 -0.003 0.000 0.299 113 F C 2.263 178.130 175.800 0.112 0.000 1.087 113 F CA 0.850 58.890 58.000 0.067 0.000 1.340 113 F CB -0.032 39.013 39.000 0.075 0.000 1.031 113 F HN 0.084 nan 8.300 nan 0.000 0.500 114 E N -0.528 119.827 120.200 0.259 0.000 2.047 114 E HA -0.155 4.193 4.350 -0.003 0.000 0.191 114 E C 2.146 178.917 176.600 0.285 0.000 0.987 114 E CA 1.737 58.316 56.400 0.297 0.000 0.799 114 E CB -0.362 29.276 29.700 -0.104 0.000 0.752 114 E HN 0.288 nan 8.360 nan 0.000 0.449 115 T N 1.250 115.878 114.554 0.123 0.000 2.635 115 T HA -0.243 4.106 4.350 -0.003 0.000 0.267 115 T C 2.031 176.735 174.700 0.007 0.000 1.040 115 T CA 1.602 63.733 62.100 0.053 0.000 1.156 115 T CB -0.341 68.526 68.868 -0.001 0.000 0.863 115 T HN 0.269 nan 8.240 nan 0.000 0.430 116 A N 1.184 124.003 122.820 -0.003 0.000 1.902 116 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 116 A C 2.578 180.169 177.584 0.013 0.000 1.181 116 A CA 2.178 54.220 52.037 0.008 0.000 0.623 116 A CB -1.280 17.695 19.000 -0.041 0.000 0.818 116 A HN 0.510 nan 8.150 nan 0.000 0.443 117 T N 0.118 114.659 114.554 -0.021 0.000 2.708 117 T HA -0.158 4.190 4.350 -0.003 0.000 0.266 117 T C 1.757 176.101 174.700 -0.593 0.000 1.037 117 T CA 1.643 63.602 62.100 -0.236 0.000 1.146 117 T CB -0.316 68.438 68.868 -0.190 0.000 0.865 117 T HN 0.651 nan 8.240 nan 0.000 0.435 118 E N 0.713 120.573 120.200 -0.568 0.000 2.058 118 E HA -0.074 4.274 4.350 -0.003 0.000 0.194 118 E C 2.296 178.756 176.600 -0.233 0.000 0.997 118 E CA 0.824 56.843 56.400 -0.634 0.000 0.801 118 E CB -0.282 29.290 29.700 -0.214 0.000 0.746 118 E HN 0.359 nan 8.360 nan 0.000 0.450 119 L N 0.744 121.898 121.223 -0.115 0.000 2.056 119 L HA -0.191 4.147 4.340 -0.003 0.000 0.207 119 L C 2.465 179.420 176.870 0.142 0.000 1.078 119 L CA 0.855 55.670 54.840 -0.041 0.000 0.749 119 L CB -0.226 41.710 42.059 -0.205 0.000 0.901 119 L HN 0.220 nan 8.230 nan 0.000 0.433 120 L N -1.016 120.314 121.223 0.177 0.000 2.012 120 L HA -0.324 4.014 4.340 -0.003 0.000 0.210 120 L C 2.585 179.486 176.870 0.051 0.000 1.073 120 L CA 1.704 56.626 54.840 0.136 0.000 0.748 120 L CB -0.737 41.321 42.059 -0.003 0.000 0.891 120 L HN 0.359 nan 8.230 nan 0.000 0.431 121 H N 0.130 119.136 119.070 -0.106 0.000 2.319 121 H HA -0.211 4.344 4.556 -0.003 0.000 0.299 121 H C 1.768 177.132 175.328 0.060 0.000 1.092 121 H CA 2.111 58.160 56.048 0.001 0.000 1.302 121 H CB 0.014 29.815 29.762 0.064 0.000 1.373 121 H HN 0.251 nan 8.280 nan 0.000 0.497 122 D N -0.572 119.904 120.400 0.126 0.000 2.351 122 D HA -0.069 4.569 4.640 -0.003 0.000 0.216 122 D C 1.408 177.723 176.300 0.026 0.000 0.968 122 D CA 0.988 55.035 54.000 0.079 0.000 0.899 122 D CB -0.051 40.811 40.800 0.103 0.000 0.907 122 D HN 0.354 nan 8.370 nan 0.000 0.514 123 S N -1.190 114.538 115.700 0.047 0.000 2.556 123 S HA 0.330 4.798 4.470 -0.003 0.000 0.216 123 S C 1.576 176.170 174.600 -0.009 0.000 0.970 123 S CA 0.372 58.610 58.200 0.063 0.000 0.912 123 S CB 1.191 64.510 63.200 0.199 0.000 0.790 123 S HN 0.411 nan 8.310 nan 0.000 0.504 124 G N 0.943 109.701 108.800 -0.071 0.000 2.179 124 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.220 124 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.220 124 G C 0.063 174.900 174.900 -0.105 0.000 0.990 124 G CA -0.218 44.824 45.100 -0.098 0.000 0.646 124 G HN 0.375 nan 8.290 nan 0.000 0.517 125 V N 1.585 121.442 119.914 -0.095 0.000 2.508 125 V HA 0.362 4.481 4.120 -0.003 0.000 0.281 125 V C 0.978 177.025 176.094 -0.078 0.000 1.041 125 V CA -0.071 62.173 62.300 -0.094 0.000 1.016 125 V CB 1.505 33.265 31.823 -0.105 0.000 0.984 125 V HN 0.394 nan 8.190 nan 0.000 0.478 126 K N 4.176 124.510 120.400 -0.109 0.000 2.349 126 K HA 0.480 4.798 4.320 -0.003 0.000 0.289 126 K C -0.917 175.609 176.600 -0.123 0.000 1.064 126 K CA -0.033 56.149 56.287 -0.175 0.000 0.947 126 K CB 0.903 33.222 32.500 -0.302 0.000 1.007 126 K HN 0.524 nan 8.250 nan 0.000 0.478 127 V N 3.155 123.068 119.914 -0.002 0.000 3.012 127 V HA 0.595 4.713 4.120 -0.003 0.000 0.307 127 V C -1.156 175.116 176.094 0.297 0.000 1.166 127 V CA -0.215 62.134 62.300 0.083 0.000 0.974 127 V CB 2.290 34.123 31.823 0.017 0.000 1.040 127 V HN 0.984 nan 8.190 nan 0.000 0.428 128 T N 2.764 117.480 114.554 0.271 0.000 2.671 128 T HA 0.783 5.131 4.350 -0.003 0.000 0.300 128 T C -0.817 174.058 174.700 0.291 0.000 1.238 128 T CA 0.348 62.685 62.100 0.395 0.000 1.020 128 T CB 1.933 71.096 68.868 0.492 0.000 1.503 128 T HN 1.308 nan 8.240 nan 0.000 0.497 129 T N -0.823 113.935 114.554 0.340 0.000 2.906 129 T HA 0.788 5.136 4.350 -0.003 0.000 0.295 129 T C -1.361 173.461 174.700 0.203 0.000 1.061 129 T CA -0.658 61.607 62.100 0.275 0.000 1.000 129 T CB 1.480 70.583 68.868 0.391 0.000 1.103 129 T HN 0.486 nan 8.240 nan 0.000 0.486 130 V N 1.795 121.776 119.914 0.112 0.000 2.577 130 V HA 0.544 4.662 4.120 -0.003 0.000 0.303 130 V C -0.395 175.716 176.094 0.029 0.000 1.042 130 V CA -0.835 61.503 62.300 0.064 0.000 0.872 130 V CB 1.894 33.733 31.823 0.028 0.000 0.998 130 V HN 0.946 nan 8.190 nan 0.000 0.423 131 V N 5.602 125.539 119.914 0.038 0.000 2.481 131 V HA 0.502 4.620 4.120 -0.003 0.000 0.286 131 V C -0.212 175.877 176.094 -0.008 0.000 1.042 131 V CA -0.552 61.753 62.300 0.008 0.000 0.928 131 V CB 1.792 33.632 31.823 0.029 0.000 0.986 131 V HN 0.582 nan 8.190 nan 0.000 0.462 132 I N 4.888 125.444 120.570 -0.024 0.000 2.339 132 I HA 0.426 4.594 4.170 -0.003 0.000 0.290 132 I C -0.261 175.824 176.117 -0.054 0.000 0.994 132 I CA -0.481 60.803 61.300 -0.026 0.000 1.191 132 I CB 1.475 39.472 38.000 -0.006 0.000 1.343 132 I HN 0.804 nan 8.210 nan 0.000 0.458 133 D N 4.335 124.703 120.400 -0.053 0.000 2.945 133 D HA 0.051 4.689 4.640 -0.003 0.000 0.369 133 D C 0.349 176.586 176.300 -0.104 0.000 1.294 133 D CA -0.377 53.576 54.000 -0.078 0.000 0.778 133 D CB 0.164 40.956 40.800 -0.013 0.000 1.188 133 D HN 0.480 nan 8.370 nan 0.000 0.479 134 D N -1.249 119.084 120.400 -0.112 0.000 2.323 134 D HA -0.100 4.538 4.640 -0.003 0.000 0.209 134 D C 0.082 176.300 176.300 -0.137 0.000 0.973 134 D CA -0.104 53.818 54.000 -0.130 0.000 0.874 134 D CB 0.081 40.818 40.800 -0.104 0.000 0.930 134 D HN 0.175 nan 8.370 nan 0.000 0.521 135 D N 1.505 121.817 120.400 -0.146 0.000 2.358 135 D HA -0.021 4.618 4.640 -0.003 0.000 0.258 135 D C 1.565 177.745 176.300 -0.199 0.000 1.223 135 D CA -0.216 53.694 54.000 -0.150 0.000 0.886 135 D CB 1.600 42.316 40.800 -0.140 0.000 1.120 135 D HN -0.020 nan 8.370 nan 0.000 0.482 136 V N 2.566 122.377 119.914 -0.172 0.000 3.461 136 V HA 0.139 4.257 4.120 -0.003 0.000 0.267 136 V C 1.804 177.784 176.094 -0.189 0.000 1.186 136 V CA 1.052 63.237 62.300 -0.192 0.000 1.154 136 V CB -0.341 31.416 31.823 -0.111 0.000 0.802 136 V HN 0.473 nan 8.190 nan 0.000 0.474 137 A N 0.639 123.350 122.820 -0.182 0.000 1.872 137 A HA 0.258 4.576 4.320 -0.003 0.000 0.214 137 A C 1.182 178.685 177.584 -0.134 0.000 1.187 137 A CA 1.761 53.700 52.037 -0.164 0.000 0.614 137 A CB -0.271 18.601 19.000 -0.212 0.000 0.826 137 A HN 0.612 nan 8.150 nan 0.000 0.442 138 V N -0.042 119.782 119.914 -0.150 0.000 2.638 138 V HA 0.331 4.449 4.120 -0.003 0.000 0.306 138 V C -0.372 175.637 176.094 -0.141 0.000 1.052 138 V CA -0.982 61.244 62.300 -0.124 0.000 0.885 138 V CB 1.853 33.610 31.823 -0.110 0.000 0.999 138 V HN 0.389 nan 8.190 nan 0.000 0.424 139 K N 2.944 123.277 120.400 -0.112 0.000 2.211 139 K HA 0.328 4.646 4.320 -0.003 0.000 0.275 139 K C -0.780 175.784 176.600 -0.060 0.000 1.024 139 K CA -0.184 56.050 56.287 -0.088 0.000 0.887 139 K CB 0.541 33.012 32.500 -0.048 0.000 1.084 139 K HN 0.831 nan 8.250 nan 0.000 0.463 140 D N 1.723 122.091 120.400 -0.053 0.000 2.872 140 D HA -0.152 4.486 4.640 -0.003 0.000 0.248 140 D C -0.220 176.043 176.300 -0.062 0.000 1.104 140 D CA 0.724 54.698 54.000 -0.043 0.000 0.784 140 D CB -1.090 39.694 40.800 -0.027 0.000 1.036 140 D HN 0.494 nan 8.370 nan 0.000 0.426 141 S N -0.828 114.827 115.700 -0.075 0.000 2.625 141 S HA 0.307 4.775 4.470 -0.003 0.000 0.258 141 S C 2.114 176.627 174.600 -0.144 0.000 1.256 141 S CA -0.506 57.632 58.200 -0.103 0.000 0.983 141 S CB 0.617 63.767 63.200 -0.084 0.000 1.032 141 S HN 0.340 nan 8.310 nan 0.000 0.572 142 L N -0.075 120.974 121.223 -0.290 0.000 2.043 142 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 142 L C 0.760 177.358 176.870 -0.452 0.000 1.075 142 L CA 1.678 56.187 54.840 -0.552 0.000 0.752 142 L CB -0.482 40.910 42.059 -1.111 0.000 0.891 142 L HN 0.717 nan 8.230 nan 0.000 0.432 143 Y N -1.807 118.562 120.300 0.114 0.000 2.715 143 Y HA 0.296 4.844 4.550 -0.003 0.000 0.255 143 Y C 0.077 176.089 175.900 0.187 0.000 1.139 143 Y CA -0.616 57.577 58.100 0.155 0.000 1.151 143 Y CB 0.734 39.304 38.460 0.183 0.000 1.201 143 Y HN -0.136 nan 8.280 nan 0.000 0.556 144 T N 1.134 115.785 114.554 0.161 0.000 2.952 144 T HA 0.644 4.992 4.350 -0.003 0.000 0.305 144 T C -0.648 174.057 174.700 0.008 0.000 1.064 144 T CA -0.725 61.405 62.100 0.050 0.000 1.008 144 T CB 1.756 70.582 68.868 -0.070 0.000 1.078 144 T HN 0.168 nan 8.240 nan 0.000 0.459 145 A N 2.191 125.009 122.820 -0.002 0.000 2.280 145 A HA 0.825 5.143 4.320 -0.003 0.000 0.320 145 A C 1.033 178.613 177.584 -0.007 0.000 1.366 145 A CA 0.458 52.493 52.037 -0.003 0.000 0.938 145 A CB -0.690 18.311 19.000 0.001 0.000 1.157 145 A HN 1.584 nan 8.150 nan 0.000 0.536 146 G N 2.452 111.254 108.800 0.003 0.000 2.601 146 G HA2 -0.133 3.826 3.960 -0.003 0.000 0.224 146 G HA3 -0.133 3.826 3.960 -0.003 0.000 0.224 146 G C -0.184 174.696 174.900 -0.034 0.000 1.171 146 G CA -0.369 44.760 45.100 0.049 0.000 1.009 146 G HN 0.881 nan 8.290 nan 0.000 0.589 147 R N 0.720 121.182 120.500 -0.062 0.000 2.532 147 R HA 0.569 4.907 4.340 -0.003 0.000 0.295 147 R C 0.316 176.482 176.300 -0.223 0.000 0.968 147 R CA -0.807 55.173 56.100 -0.200 0.000 0.916 147 R CB 1.383 31.463 30.300 -0.367 0.000 1.124 147 R HN 0.533 nan 8.270 nan 0.000 0.463 148 R N 0.336 120.680 120.500 -0.260 0.000 2.543 148 R HA 0.133 4.471 4.340 -0.003 0.000 0.277 148 R C 0.499 176.612 176.300 -0.313 0.000 1.074 148 R CA -0.155 55.704 56.100 -0.402 0.000 1.076 148 R CB 0.524 30.698 30.300 -0.209 0.000 0.993 148 R HN 0.675 nan 8.270 nan 0.000 0.459 149 G N 1.673 110.225 108.800 -0.413 0.000 2.338 149 G HA2 0.394 4.353 3.960 -0.003 0.000 0.295 149 G HA3 0.394 4.353 3.960 -0.003 0.000 0.295 149 G C 0.241 175.201 174.900 0.100 0.000 1.132 149 G CA -0.469 44.578 45.100 -0.089 0.000 0.922 149 G HN 0.450 nan 8.290 nan 0.000 0.427 150 V N 0.656 120.592 119.914 0.037 0.000 5.412 150 V HA 0.822 4.941 4.120 -0.003 0.000 0.289 150 V C 1.969 178.083 176.094 0.034 0.000 1.523 150 V CA 0.271 62.596 62.300 0.041 0.000 0.771 150 V CB 0.514 32.335 31.823 -0.004 0.000 1.379 150 V HN 0.730 nan 8.190 nan 0.000 0.431 151 A N 0.036 122.872 122.820 0.027 0.000 2.076 151 A HA -0.170 4.149 4.320 -0.003 0.000 0.220 151 A C 1.821 179.419 177.584 0.023 0.000 1.160 151 A CA 2.376 54.439 52.037 0.043 0.000 0.653 151 A CB -1.466 17.577 19.000 0.071 0.000 0.801 151 A HN 0.947 nan 8.150 nan 0.000 0.455 152 N N -0.079 118.625 118.700 0.006 0.000 2.443 152 N HA -0.109 4.630 4.740 -0.003 0.000 0.184 152 N C 1.487 176.993 175.510 -0.006 0.000 1.037 152 N CA 1.727 54.772 53.050 -0.009 0.000 0.896 152 N CB -0.465 38.001 38.487 -0.034 0.000 0.959 152 N HN 0.458 nan 8.380 nan 0.000 0.442 153 T N -0.725 113.833 114.554 0.008 0.000 2.699 153 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 153 T C 1.937 176.620 174.700 -0.029 0.000 1.036 153 T CA 1.541 63.656 62.100 0.024 0.000 1.147 153 T CB -0.494 68.429 68.868 0.092 0.000 0.862 153 T HN 0.033 nan 8.240 nan 0.000 0.446 154 V N 1.697 121.557 119.914 -0.091 0.000 2.287 154 V HA -0.161 3.958 4.120 -0.003 0.000 0.248 154 V C 2.529 178.541 176.094 -0.137 0.000 1.053 154 V CA 1.619 63.757 62.300 -0.270 0.000 1.027 154 V CB -0.832 30.820 31.823 -0.284 0.000 0.646 154 V HN 0.455 nan 8.190 nan 0.000 0.447 155 L N -0.758 120.464 121.223 -0.001 0.000 2.046 155 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 155 L C 2.408 179.346 176.870 0.113 0.000 1.077 155 L CA 1.626 56.550 54.840 0.140 0.000 0.747 155 L CB -0.583 41.521 42.059 0.075 0.000 0.896 155 L HN 0.261 nan 8.230 nan 0.000 0.432 156 I N -0.128 120.465 120.570 0.038 0.000 2.252 156 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 156 I C 2.490 178.617 176.117 0.017 0.000 1.102 156 I CA 1.268 62.586 61.300 0.030 0.000 1.385 156 I CB -0.293 37.713 38.000 0.010 0.000 1.064 156 I HN 0.277 nan 8.210 nan 0.000 0.414 157 E N 0.757 120.948 120.200 -0.016 0.000 2.097 157 E HA -0.316 4.032 4.350 -0.003 0.000 0.196 157 E C 2.064 178.633 176.600 -0.052 0.000 1.000 157 E CA 1.498 57.877 56.400 -0.034 0.000 0.804 157 E CB -0.070 29.591 29.700 -0.064 0.000 0.740 157 E HN 0.239 nan 8.360 nan 0.000 0.454 158 K N 1.266 121.625 120.400 -0.069 0.000 2.026 158 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 158 K C 1.899 178.489 176.600 -0.017 0.000 1.048 158 K CA 1.244 57.471 56.287 -0.099 0.000 0.929 158 K CB -0.350 32.058 32.500 -0.153 0.000 0.713 158 K HN 0.066 nan 8.250 nan 0.000 0.439 159 L N -0.083 121.191 121.223 0.085 0.000 2.027 159 L HA -0.109 4.229 4.340 -0.003 0.000 0.206 159 L C 2.314 179.215 176.870 0.052 0.000 1.074 159 L CA 0.849 55.755 54.840 0.110 0.000 0.745 159 L CB -0.402 41.748 42.059 0.151 0.000 0.898 159 L HN -0.014 nan 8.230 nan 0.000 0.433 160 V N 0.145 120.079 119.914 0.034 0.000 2.427 160 V HA -0.172 3.946 4.120 -0.003 0.000 0.248 160 V C 2.636 178.734 176.094 0.007 0.000 1.051 160 V CA 1.825 64.137 62.300 0.021 0.000 1.048 160 V CB -1.330 30.503 31.823 0.018 0.000 0.666 160 V HN 0.569 nan 8.190 nan 0.000 0.456 161 G N -0.070 108.724 108.800 -0.010 0.000 2.469 161 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.219 161 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.219 161 G C 1.742 176.623 174.900 -0.032 0.000 1.150 161 G CA 1.179 46.262 45.100 -0.028 0.000 0.763 161 G HN 0.614 nan 8.290 nan 0.000 0.561 162 A N 1.018 123.819 122.820 -0.031 0.000 1.897 162 A HA 0.366 4.684 4.320 -0.003 0.000 0.215 162 A C 2.827 180.412 177.584 0.001 0.000 1.181 162 A CA 2.057 54.079 52.037 -0.024 0.000 0.620 162 A CB -0.764 18.231 19.000 -0.008 0.000 0.821 162 A HN 0.771 nan 8.150 nan 0.000 0.443 163 A N 0.120 122.948 122.820 0.013 0.000 1.883 163 A HA 0.102 4.421 4.320 -0.003 0.000 0.217 163 A C 2.535 180.126 177.584 0.012 0.000 1.186 163 A CA 2.337 54.385 52.037 0.018 0.000 0.624 163 A CB -1.143 17.871 19.000 0.024 0.000 0.822 163 A HN 1.070 nan 8.150 nan 0.000 0.444 164 A N -0.359 122.466 122.820 0.008 0.000 1.877 164 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 164 A C 1.983 179.568 177.584 0.002 0.000 1.186 164 A CA 2.262 54.302 52.037 0.005 0.000 0.620 164 A CB -0.564 18.437 19.000 0.003 0.000 0.822 164 A HN 0.560 nan 8.150 nan 0.000 0.443 165 E N 0.173 120.371 120.200 -0.003 0.000 2.118 165 E HA -0.218 4.131 4.350 -0.003 0.000 0.195 165 E C 2.080 178.682 176.600 0.004 0.000 0.992 165 E CA 1.648 58.046 56.400 -0.003 0.000 0.804 165 E CB -0.312 29.380 29.700 -0.014 0.000 0.741 165 E HN 0.576 nan 8.360 nan 0.000 0.458 166 R N -1.020 119.484 120.500 0.007 0.000 2.152 166 R HA -0.079 4.259 4.340 -0.003 0.000 0.232 166 R C 0.915 177.222 176.300 0.012 0.000 1.117 166 R CA 1.296 57.403 56.100 0.012 0.000 0.981 166 R CB -0.134 30.176 30.300 0.017 0.000 0.870 166 R HN 0.341 nan 8.270 nan 0.000 0.451 167 G N 0.467 109.273 108.800 0.010 0.000 2.143 167 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.175 167 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.175 167 G C -0.904 174.004 174.900 0.012 0.000 1.004 167 G CA -0.053 45.052 45.100 0.010 0.000 0.671 167 G HN 0.367 nan 8.290 nan 0.000 0.512 168 D N 1.529 121.938 120.400 0.014 0.000 2.423 168 D HA 0.450 5.088 4.640 -0.003 0.000 0.238 168 D C 1.402 177.714 176.300 0.019 0.000 1.142 168 D CA 0.843 54.854 54.000 0.018 0.000 0.884 168 D CB 1.171 41.983 40.800 0.020 0.000 1.199 168 D HN 0.590 nan 8.370 nan 0.000 0.438 169 S N 1.216 116.931 115.700 0.024 0.000 2.589 169 S HA -0.010 4.458 4.470 -0.003 0.000 0.265 169 S C 1.214 175.836 174.600 0.036 0.000 1.342 169 S CA -0.757 57.461 58.200 0.029 0.000 1.005 169 S CB 0.643 63.868 63.200 0.041 0.000 0.909 169 S HN 0.431 nan 8.310 nan 0.000 0.555 170 L N 0.789 122.033 121.223 0.036 0.000 2.042 170 L HA -0.085 4.254 4.340 -0.003 0.000 0.210 170 L C 1.820 178.750 176.870 0.100 0.000 1.076 170 L CA 2.124 56.994 54.840 0.049 0.000 0.749 170 L CB -1.186 40.877 42.059 0.006 0.000 0.893 170 L HN 0.756 nan 8.230 nan 0.000 0.432 171 D N 0.074 120.556 120.400 0.137 0.000 2.104 171 D HA -0.194 4.445 4.640 -0.003 0.000 0.194 171 D C 2.196 178.533 176.300 0.063 0.000 0.994 171 D CA 1.678 55.756 54.000 0.131 0.000 0.830 171 D CB -0.310 40.568 40.800 0.129 0.000 0.959 171 D HN 0.532 nan 8.370 nan 0.000 0.452 172 A N 0.497 123.347 122.820 0.050 0.000 1.902 172 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 172 A C 2.588 180.188 177.584 0.026 0.000 1.181 172 A CA 1.401 53.456 52.037 0.030 0.000 0.623 172 A CB -0.951 18.066 19.000 0.028 0.000 0.818 172 A HN 0.355 nan 8.150 nan 0.000 0.443 173 C N -1.043 118.276 119.300 0.032 0.000 2.429 173 C HA 0.064 4.523 4.460 -0.003 0.000 0.277 173 C C 3.324 178.330 174.990 0.027 0.000 1.262 173 C CA 0.770 59.805 59.018 0.029 0.000 1.733 173 C CB -1.361 26.397 27.740 0.030 0.000 2.010 173 C HN 0.703 nan 8.230 nan 0.000 0.483 174 A N 0.497 123.340 122.820 0.038 0.000 1.902 174 A HA -0.156 4.163 4.320 -0.003 0.000 0.217 174 A C 2.134 179.709 177.584 -0.015 0.000 1.181 174 A CA 1.510 53.565 52.037 0.030 0.000 0.623 174 A CB -0.469 18.570 19.000 0.064 0.000 0.818 174 A HN 0.597 nan 8.150 nan 0.000 0.443 175 E N -0.472 119.714 120.200 -0.023 0.000 2.077 175 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 175 E C 1.999 178.581 176.600 -0.029 0.000 0.989 175 E CA 1.260 57.632 56.400 -0.048 0.000 0.800 175 E CB -0.461 29.216 29.700 -0.040 0.000 0.746 175 E HN 0.532 nan 8.360 nan 0.000 0.452 176 L N 0.850 122.068 121.223 -0.008 0.000 2.017 176 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 176 L C 2.214 179.083 176.870 -0.001 0.000 1.073 176 L CA 2.367 57.207 54.840 0.001 0.000 0.745 176 L CB -0.972 41.096 42.059 0.014 0.000 0.894 176 L HN 0.104 nan 8.230 nan 0.000 0.432 177 G N -0.738 108.062 108.800 -0.000 0.000 2.446 177 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.217 177 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.217 177 G C 1.736 176.628 174.900 -0.013 0.000 1.168 177 G CA 0.888 45.988 45.100 -0.000 0.000 0.771 177 G HN 0.421 nan 8.290 nan 0.000 0.551 178 R N 0.152 120.636 120.500 -0.027 0.000 2.096 178 R HA 0.023 4.362 4.340 -0.003 0.000 0.235 178 R C 2.535 178.813 176.300 -0.038 0.000 1.127 178 R CA 1.303 57.378 56.100 -0.041 0.000 0.968 178 R CB -0.254 29.996 30.300 -0.083 0.000 0.861 178 R HN 0.328 nan 8.270 nan 0.000 0.440 179 K N 1.246 121.625 120.400 -0.034 0.000 2.002 179 K HA -0.130 4.188 4.320 -0.003 0.000 0.209 179 K C 2.046 178.633 176.600 -0.022 0.000 1.048 179 K CA 1.274 57.546 56.287 -0.026 0.000 0.930 179 K CB -0.074 32.415 32.500 -0.018 0.000 0.714 179 K HN 0.100 nan 8.250 nan 0.000 0.438 180 L N 0.999 122.211 121.223 -0.018 0.000 2.083 180 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 180 L C 2.340 179.183 176.870 -0.045 0.000 1.083 180 L CA 1.356 56.183 54.840 -0.021 0.000 0.752 180 L CB -0.662 41.395 42.059 -0.004 0.000 0.899 180 L HN 0.341 nan 8.230 nan 0.000 0.433 181 N N 0.466 119.141 118.700 -0.041 0.000 2.205 181 N HA -0.210 4.528 4.740 -0.003 0.000 0.186 181 N C 1.500 176.963 175.510 -0.078 0.000 1.015 181 N CA 1.252 54.269 53.050 -0.055 0.000 0.862 181 N CB -0.078 38.390 38.487 -0.032 0.000 0.986 181 N HN 0.210 nan 8.380 nan 0.000 0.429 182 N N 0.007 118.672 118.700 -0.057 0.000 2.521 182 N HA 0.001 4.739 4.740 -0.003 0.000 0.188 182 N C 0.204 175.668 175.510 -0.077 0.000 1.146 182 N CA 0.523 53.543 53.050 -0.049 0.000 0.893 182 N CB 0.265 38.742 38.487 -0.018 0.000 0.975 182 N HN 0.562 nan 8.380 nan 0.000 0.451 183 Q N -0.949 118.782 119.800 -0.115 0.000 2.118 183 Q HA 0.284 4.623 4.340 -0.003 0.000 0.219 183 Q C 0.181 176.073 176.000 -0.180 0.000 0.794 183 Q CA -0.277 55.484 55.803 -0.069 0.000 1.035 183 Q CB 1.630 30.367 28.738 -0.002 0.000 1.177 183 Q HN 0.059 nan 8.270 nan 0.000 0.478 184 G N 0.254 108.810 108.800 -0.407 0.000 2.495 184 G HA2 0.567 4.526 3.960 -0.003 0.000 0.318 184 G HA3 0.567 4.526 3.960 -0.003 0.000 0.318 184 G C -1.150 173.382 174.900 -0.613 0.000 1.257 184 G CA -0.223 44.675 45.100 -0.336 0.000 0.962 184 G HN 0.145 nan 8.290 nan 0.000 0.483 185 H N 0.614 119.657 119.070 -0.044 0.000 2.782 185 H HA 0.544 5.098 4.556 -0.003 0.000 0.347 185 H C -0.927 174.365 175.328 -0.060 0.000 1.038 185 H CA -0.570 55.439 56.048 -0.064 0.000 1.255 185 H CB 2.270 31.985 29.762 -0.077 0.000 1.623 185 H HN 0.433 nan 8.280 nan 0.000 0.525 186 S N 2.512 118.221 115.700 0.014 0.000 2.570 186 S HA 0.649 5.117 4.470 -0.003 0.000 0.286 186 S C -0.499 174.065 174.600 -0.060 0.000 1.099 186 S CA -0.699 57.493 58.200 -0.012 0.000 0.913 186 S CB 2.366 65.550 63.200 -0.027 0.000 1.085 186 S HN 0.590 nan 8.310 nan 0.000 0.480 187 I N 0.879 121.405 120.570 -0.073 0.000 2.775 187 I HA 0.708 4.876 4.170 -0.003 0.000 0.295 187 I C -0.617 175.390 176.117 -0.184 0.000 1.287 187 I CA -0.193 61.008 61.300 -0.165 0.000 1.029 187 I CB 1.842 39.714 38.000 -0.214 0.000 1.282 187 I HN 0.798 nan 8.210 nan 0.000 0.426 188 G N 6.090 114.734 108.800 -0.259 0.000 2.519 188 G HA2 0.727 4.686 3.960 -0.003 0.000 0.307 188 G HA3 0.727 4.686 3.960 -0.003 0.000 0.307 188 G C -1.536 173.145 174.900 -0.365 0.000 1.266 188 G CA -0.604 44.337 45.100 -0.266 0.000 0.970 188 G HN 0.714 nan 8.290 nan 0.000 0.481 189 I N -1.381 118.944 120.570 -0.408 0.000 2.785 189 I HA 0.937 5.105 4.170 -0.003 0.000 0.302 189 I C -0.213 175.792 176.117 -0.187 0.000 1.069 189 I CA -1.598 59.526 61.300 -0.294 0.000 1.045 189 I CB 2.380 40.235 38.000 -0.242 0.000 1.236 189 I HN 0.751 nan 8.210 nan 0.000 0.429 190 A N 5.063 127.866 122.820 -0.030 0.000 2.371 190 A HA 0.779 5.097 4.320 -0.003 0.000 0.311 190 A C -0.119 177.505 177.584 0.065 0.000 1.068 190 A CA -0.591 51.477 52.037 0.051 0.000 0.744 190 A CB 1.216 20.344 19.000 0.214 0.000 1.239 190 A HN 0.926 nan 8.150 nan 0.000 0.435 191 L N 1.693 122.914 121.223 -0.003 0.000 2.640 191 L HA 0.407 4.745 4.340 -0.003 0.000 0.230 191 L C 1.005 177.854 176.870 -0.034 0.000 1.123 191 L CA 0.648 55.458 54.840 -0.050 0.000 0.900 191 L CB 0.499 42.446 42.059 -0.188 0.000 1.146 191 L HN 0.840 nan 8.230 nan 0.000 0.484 192 G N -0.390 108.385 108.800 -0.042 0.000 2.733 192 G HA2 0.582 4.540 3.960 -0.003 0.000 0.297 192 G HA3 0.582 4.540 3.960 -0.003 0.000 0.297 192 G C -1.310 173.436 174.900 -0.256 0.000 1.452 192 G CA -0.159 44.863 45.100 -0.130 0.000 0.940 192 G HN -0.024 nan 8.290 nan 0.000 0.547 193 A N 0.079 122.578 122.820 -0.534 0.000 2.386 193 A HA 0.604 4.922 4.320 -0.003 0.000 0.248 193 A C 1.400 178.819 177.584 -0.275 0.000 1.082 193 A CA 0.289 51.905 52.037 -0.702 0.000 0.789 193 A CB -0.285 18.073 19.000 -1.070 0.000 1.025 193 A HN 2.234 nan 8.150 nan 0.000 0.490 204 F N 0.440 120.419 119.950 0.048 0.000 2.754 204 F HA 0.908 5.433 4.527 -0.003 0.000 0.320 204 F C -0.743 175.074 175.800 0.027 0.000 1.156 204 F CA -0.466 57.555 58.000 0.035 0.000 0.950 204 F CB 1.263 40.281 39.000 0.029 0.000 1.388 204 F HN 0.020 nan 8.300 nan 0.000 0.485 205 T N 1.868 116.604 114.554 0.303 0.000 2.824 205 T HA 0.738 5.086 4.350 -0.003 0.000 0.282 205 T C -1.336 173.495 174.700 0.218 0.000 0.993 205 T CA -0.479 61.714 62.100 0.155 0.000 0.967 205 T CB 0.814 69.739 68.868 0.095 0.000 0.960 205 T HN 0.690 nan 8.240 nan 0.000 0.441 206 L N 3.335 124.642 121.223 0.140 0.000 2.341 206 L HA 0.845 5.183 4.340 -0.003 0.000 0.267 206 L C 0.570 177.485 176.870 0.076 0.000 1.009 206 L CA -1.331 53.589 54.840 0.134 0.000 0.819 206 L CB 1.860 44.009 42.059 0.150 0.000 1.323 206 L HN 0.765 nan 8.230 nan 0.000 0.425 207 A N 0.384 123.246 122.820 0.071 0.000 2.249 207 A HA 0.345 4.663 4.320 -0.003 0.000 0.281 207 A C -0.664 176.950 177.584 0.050 0.000 1.127 207 A CA -0.612 51.457 52.037 0.053 0.000 0.833 207 A CB 0.167 19.198 19.000 0.051 0.000 1.140 207 A HN 0.711 nan 8.150 nan 0.000 0.502 208 D N 1.489 121.915 120.400 0.043 0.000 2.458 208 D HA 0.075 4.713 4.640 -0.003 0.000 0.243 208 D C -0.132 176.208 176.300 0.067 0.000 1.146 208 D CA 0.695 54.722 54.000 0.045 0.000 0.877 208 D CB 0.080 40.904 40.800 0.040 0.000 1.176 208 D HN 0.457 nan 8.370 nan 0.000 0.461 209 N N 0.999 119.745 118.700 0.077 0.000 2.725 209 N HA -0.247 4.491 4.740 -0.003 0.000 0.249 209 N C -0.234 175.377 175.510 0.167 0.000 1.103 209 N CA 0.897 54.034 53.050 0.145 0.000 0.707 209 N CB -1.016 37.570 38.487 0.166 0.000 1.043 209 N HN 0.680 nan 8.380 nan 0.000 0.553 210 E N 0.265 120.537 120.200 0.121 0.000 2.183 210 E HA 0.529 4.878 4.350 -0.003 0.000 0.271 210 E C 0.066 176.745 176.600 0.133 0.000 0.919 210 E CA -0.740 55.736 56.400 0.127 0.000 0.781 210 E CB 1.044 30.801 29.700 0.096 0.000 1.140 210 E HN 0.305 nan 8.360 nan 0.000 0.402 211 M N 1.489 121.189 119.600 0.166 0.000 2.598 211 M HA 0.549 5.027 4.480 -0.003 0.000 0.317 211 M C -0.695 175.701 176.300 0.160 0.000 1.179 211 M CA -0.980 54.420 55.300 0.167 0.000 0.936 211 M CB 1.947 34.686 32.600 0.231 0.000 1.713 211 M HN 0.227 nan 8.290 nan 0.000 0.460 212 E N 1.854 122.145 120.200 0.151 0.000 2.044 212 E HA 0.312 4.660 4.350 -0.003 0.000 0.282 212 E C -2.018 174.631 176.600 0.082 0.000 1.031 212 E CA -0.311 56.131 56.400 0.070 0.000 0.824 212 E CB 0.488 30.163 29.700 -0.043 0.000 1.076 212 E HN 0.553 nan 8.360 nan 0.000 0.395 213 F N 4.298 124.220 119.950 -0.046 0.000 2.424 213 F HA 0.453 4.978 4.527 -0.003 0.000 0.356 213 F C 1.207 176.962 175.800 -0.075 0.000 1.110 213 F CA 0.593 58.564 58.000 -0.049 0.000 1.161 213 F CB 0.863 39.847 39.000 -0.027 0.000 1.115 213 F HN 0.642 nan 8.300 nan 0.000 0.507 214 G N 4.190 112.641 108.800 -0.582 0.000 2.165 214 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.226 214 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.226 214 G C -0.306 174.446 174.900 -0.247 0.000 1.035 214 G CA -0.058 44.782 45.100 -0.433 0.000 0.744 214 G HN 0.856 nan 8.290 nan 0.000 0.501 215 V N 0.302 120.088 119.914 -0.213 0.000 2.843 215 V HA 0.618 4.737 4.120 -0.003 0.000 0.305 215 V C 1.358 177.376 176.094 -0.127 0.000 1.065 215 V CA 0.967 63.179 62.300 -0.146 0.000 1.116 215 V CB 1.268 33.052 31.823 -0.065 0.000 0.968 215 V HN 1.063 nan 8.190 nan 0.000 0.487 216 G N 4.055 112.795 108.800 -0.100 0.000 2.502 216 G HA2 0.427 4.386 3.960 -0.003 0.000 0.305 216 G HA3 0.427 4.386 3.960 -0.003 0.000 0.305 216 G C 0.597 175.411 174.900 -0.144 0.000 1.190 216 G CA -0.208 44.835 45.100 -0.096 0.000 0.933 216 G HN 1.117 nan 8.290 nan 0.000 0.503 217 I N -2.661 117.749 120.570 -0.266 0.000 3.564 217 I HA 0.217 4.385 4.170 -0.003 0.000 0.294 217 I C 0.802 176.524 176.117 -0.658 0.000 1.289 217 I CA 0.318 61.398 61.300 -0.368 0.000 1.325 217 I CB -0.228 37.578 38.000 -0.322 0.000 1.039 217 I HN 0.453 nan 8.210 nan 0.000 0.474 218 H N 1.135 119.920 119.070 -0.476 0.000 2.528 218 H HA 0.448 5.002 4.556 -0.003 0.000 0.282 218 H C 1.398 176.404 175.328 -0.535 0.000 1.097 218 H CA 0.207 55.609 56.048 -1.076 0.000 1.121 218 H CB 0.841 30.126 29.762 -0.796 0.000 1.590 218 H HN 0.469 nan 8.280 nan 0.000 0.553 219 G N 1.061 109.802 108.800 -0.098 0.000 2.159 219 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.256 219 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.256 219 G C -0.095 174.890 174.900 0.142 0.000 0.977 219 G CA -0.160 45.052 45.100 0.186 0.000 0.652 219 G HN 0.411 nan 8.290 nan 0.000 0.531 220 E N 1.409 121.629 120.200 0.034 0.000 2.413 220 E HA 0.433 4.782 4.350 -0.003 0.000 0.263 220 E C -1.905 174.595 176.600 -0.167 0.000 1.015 220 E CA -1.136 55.227 56.400 -0.060 0.000 0.916 220 E CB 0.402 30.062 29.700 -0.066 0.000 0.947 220 E HN 0.251 nan 8.360 nan 0.000 0.440 221 P HA 0.018 nan 4.420 nan 0.000 0.269 221 P C 0.078 177.248 177.300 -0.216 0.000 1.217 221 P CA 0.165 63.086 63.100 -0.298 0.000 0.783 221 P CB 0.666 32.231 31.700 -0.225 0.000 0.898 222 G N 0.567 109.242 108.800 -0.208 0.000 2.641 222 G HA2 0.255 4.213 3.960 -0.003 0.000 0.239 222 G HA3 0.255 4.213 3.960 -0.003 0.000 0.239 222 G C 1.011 175.865 174.900 -0.078 0.000 1.402 222 G CA -0.695 44.322 45.100 -0.139 0.000 1.046 222 G HN 0.376 nan 8.290 nan 0.000 0.565 223 I N 0.426 120.987 120.570 -0.014 0.000 2.163 223 I HA 0.012 4.181 4.170 -0.003 0.000 0.243 223 I C 0.790 176.930 176.117 0.038 0.000 1.085 223 I CA 1.906 63.233 61.300 0.044 0.000 1.347 223 I CB -0.255 37.846 38.000 0.169 0.000 1.044 223 I HN 0.674 nan 8.210 nan 0.000 0.408 224 D N -1.886 118.556 120.400 0.070 0.000 2.792 224 D HA 0.293 4.931 4.640 -0.003 0.000 0.335 224 D C -0.584 175.741 176.300 0.041 0.000 1.353 224 D CA -0.880 53.137 54.000 0.029 0.000 0.839 224 D CB 0.634 41.445 40.800 0.019 0.000 1.396 224 D HN -0.141 nan 8.370 nan 0.000 0.479 225 R N -0.364 120.148 120.500 0.020 0.000 2.407 225 R HA 0.810 5.148 4.340 -0.003 0.000 0.303 225 R C -0.013 176.309 176.300 0.037 0.000 0.981 225 R CA -0.825 55.299 56.100 0.041 0.000 0.905 225 R CB 1.817 32.136 30.300 0.031 0.000 1.099 225 R HN 0.606 nan 8.270 nan 0.000 0.459 226 R N 1.333 121.866 120.500 0.054 0.000 2.781 226 R HA 0.564 4.902 4.340 -0.003 0.000 0.269 226 R C -3.098 173.238 176.300 0.060 0.000 1.025 226 R CA -2.283 53.829 56.100 0.020 0.000 0.914 226 R CB 0.972 31.237 30.300 -0.058 0.000 1.236 226 R HN 0.258 nan 8.270 nan 0.000 0.465 227 P HA 0.099 nan 4.420 nan 0.000 0.275 227 P C -1.342 176.037 177.300 0.131 0.000 1.228 227 P CA -0.217 62.932 63.100 0.082 0.000 0.786 227 P CB 0.280 32.002 31.700 0.037 0.000 0.927 228 F N 2.557 122.529 119.950 0.038 0.000 2.391 228 F HA 0.247 4.772 4.527 -0.003 0.000 0.359 228 F C 0.988 176.815 175.800 0.044 0.000 1.122 228 F CA 0.448 58.481 58.000 0.054 0.000 1.120 228 F CB 0.682 39.727 39.000 0.075 0.000 1.142 228 F HN 0.200 nan 8.300 nan 0.000 0.483 229 S N 2.368 117.818 115.700 -0.415 0.000 2.444 229 S HA 0.133 4.601 4.470 -0.003 0.000 0.223 229 S C 0.094 174.438 174.600 -0.427 0.000 1.054 229 S CA 0.560 58.584 58.200 -0.293 0.000 0.947 229 S CB -0.022 63.063 63.200 -0.192 0.000 0.850 229 S HN 0.714 nan 8.310 nan 0.000 0.527 230 S N -0.551 114.728 115.700 -0.700 0.000 2.611 230 S HA 0.498 4.966 4.470 -0.003 0.000 0.268 230 S C 0.127 174.383 174.600 -0.573 0.000 1.156 230 S CA -0.736 57.152 58.200 -0.521 0.000 0.817 230 S CB 0.891 63.972 63.200 -0.197 0.000 1.122 230 S HN 0.025 nan 8.310 nan 0.000 0.466 231 L N 1.373 122.523 121.223 -0.121 0.000 2.012 231 L HA -0.001 4.337 4.340 -0.003 0.000 0.210 231 L C 1.885 178.787 176.870 0.053 0.000 1.073 231 L CA 2.296 57.207 54.840 0.118 0.000 0.748 231 L CB -0.963 41.205 42.059 0.180 0.000 0.891 231 L HN 0.852 nan 8.230 nan 0.000 0.431 232 D N -0.844 119.552 120.400 -0.005 0.000 2.116 232 D HA -0.236 4.402 4.640 -0.003 0.000 0.193 232 D C 2.229 178.521 176.300 -0.013 0.000 0.998 232 D CA 1.545 55.539 54.000 -0.010 0.000 0.836 232 D CB -0.147 40.634 40.800 -0.030 0.000 0.951 232 D HN 0.513 nan 8.370 nan 0.000 0.449 233 Q N -0.346 119.416 119.800 -0.063 0.000 2.123 233 Q HA -0.052 4.287 4.340 -0.003 0.000 0.199 233 Q C 2.177 178.168 176.000 -0.015 0.000 0.966 233 Q CA 1.246 57.013 55.803 -0.060 0.000 0.845 233 Q CB -0.086 28.586 28.738 -0.111 0.000 0.907 233 Q HN 0.196 nan 8.270 nan 0.000 0.439 234 T N 0.576 115.123 114.554 -0.012 0.000 2.708 234 T HA -0.130 4.218 4.350 -0.003 0.000 0.266 234 T C 2.015 176.873 174.700 0.262 0.000 1.037 234 T CA 1.348 63.537 62.100 0.149 0.000 1.146 234 T CB -0.223 68.806 68.868 0.268 0.000 0.865 234 T HN 0.055 nan 8.240 nan 0.000 0.435 235 V N 2.055 122.121 119.914 0.254 0.000 2.343 235 V HA -0.175 3.943 4.120 -0.003 0.000 0.247 235 V C 2.374 178.597 176.094 0.215 0.000 1.051 235 V CA 1.673 64.131 62.300 0.264 0.000 1.036 235 V CB -0.613 31.319 31.823 0.182 0.000 0.654 235 V HN 0.431 nan 8.190 nan 0.000 0.451 236 D N 0.562 121.040 120.400 0.131 0.000 2.106 236 D HA -0.222 4.416 4.640 -0.003 0.000 0.191 236 D C 2.196 178.613 176.300 0.195 0.000 0.997 236 D CA 1.946 56.021 54.000 0.124 0.000 0.834 236 D CB -0.308 40.520 40.800 0.046 0.000 0.956 236 D HN 0.791 nan 8.370 nan 0.000 0.448 237 E N 0.162 120.458 120.200 0.160 0.000 2.152 237 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 237 E C 2.154 178.969 176.600 0.357 0.000 0.983 237 E CA 0.524 57.019 56.400 0.158 0.000 0.818 237 E CB -0.332 29.340 29.700 -0.046 0.000 0.758 237 E HN 0.250 nan 8.360 nan 0.000 0.467 238 M N 0.330 120.176 119.600 0.409 0.000 2.086 238 M HA -0.073 4.405 4.480 -0.003 0.000 0.261 238 M C 2.201 178.634 176.300 0.221 0.000 1.067 238 M CA 1.604 57.090 55.300 0.310 0.000 1.116 238 M CB -0.344 32.398 32.600 0.236 0.000 1.348 238 M HN 0.134 nan 8.290 nan 0.000 0.407 239 F N 1.635 121.648 119.950 0.105 0.000 2.102 239 F HA -0.258 4.268 4.527 -0.003 0.000 0.298 239 F C 1.887 177.709 175.800 0.036 0.000 1.105 239 F CA 1.798 59.830 58.000 0.053 0.000 1.239 239 F CB -0.297 38.726 39.000 0.037 0.000 0.991 239 F HN 0.139 nan 8.300 nan 0.000 0.474 240 D N -0.326 120.170 120.400 0.160 0.000 2.123 240 D HA -0.167 4.471 4.640 -0.003 0.000 0.196 240 D C 2.289 178.570 176.300 -0.031 0.000 0.992 240 D CA 2.051 56.077 54.000 0.043 0.000 0.833 240 D CB -0.828 40.035 40.800 0.105 0.000 0.954 240 D HN 0.303 nan 8.370 nan 0.000 0.455 241 T N 1.330 115.915 114.554 0.051 0.000 2.788 241 T HA -0.058 4.291 4.350 -0.003 0.000 0.268 241 T C 2.241 176.901 174.700 -0.067 0.000 1.044 241 T CA 0.423 62.549 62.100 0.044 0.000 1.139 241 T CB -0.247 68.728 68.868 0.178 0.000 0.867 241 T HN 0.138 nan 8.240 nan 0.000 0.454 242 L N 0.459 121.603 121.223 -0.133 0.000 2.043 242 L HA -0.119 4.220 4.340 -0.003 0.000 0.212 242 L C 2.498 179.198 176.870 -0.285 0.000 1.075 242 L CA 1.358 56.074 54.840 -0.206 0.000 0.752 242 L CB -0.714 41.187 42.059 -0.263 0.000 0.891 242 L HN 0.283 nan 8.230 nan 0.000 0.432 243 L N -1.217 119.802 121.223 -0.341 0.000 2.005 243 L HA -0.157 4.181 4.340 -0.003 0.000 0.207 243 L C 2.532 179.303 176.870 -0.165 0.000 1.072 243 L CA 0.791 55.454 54.840 -0.295 0.000 0.744 243 L CB -0.618 41.259 42.059 -0.303 0.000 0.895 243 L HN 0.042 nan 8.230 nan 0.000 0.433 244 V N 0.088 119.935 119.914 -0.112 0.000 2.427 244 V HA -0.207 3.912 4.120 -0.003 0.000 0.248 244 V C 1.422 177.489 176.094 -0.045 0.000 1.051 244 V CA 1.606 63.871 62.300 -0.058 0.000 1.048 244 V CB -0.584 31.222 31.823 -0.029 0.000 0.666 244 V HN 0.466 nan 8.190 nan 0.000 0.456 245 N N 0.316 118.982 118.700 -0.056 0.000 2.268 245 N HA 0.115 4.853 4.740 -0.003 0.000 0.204 245 N C 1.571 177.062 175.510 -0.032 0.000 1.124 245 N CA 0.716 53.739 53.050 -0.046 0.000 0.838 245 N CB 0.435 38.884 38.487 -0.063 0.000 0.994 245 N HN 0.406 nan 8.380 nan 0.000 0.489 246 G N -0.366 108.405 108.800 -0.048 0.000 2.408 246 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.217 246 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.217 246 G C 0.736 175.695 174.900 0.098 0.000 1.150 246 G CA 0.276 45.359 45.100 -0.027 0.000 0.776 246 G HN 0.337 nan 8.290 nan 0.000 0.542 247 S N -0.256 115.489 115.700 0.074 0.000 2.510 247 S HA 0.444 4.912 4.470 -0.003 0.000 0.279 247 S C -1.302 173.422 174.600 0.205 0.000 1.284 247 S CA -0.491 57.784 58.200 0.125 0.000 1.059 247 S CB 0.323 63.578 63.200 0.092 0.000 0.901 247 S HN 0.289 nan 8.310 nan 0.000 0.491 248 Y N 5.037 125.354 120.300 0.028 0.000 2.348 248 Y HA 0.362 4.910 4.550 -0.003 0.000 0.321 248 Y C -0.975 174.926 175.900 0.002 0.000 1.163 248 Y CA -1.090 56.986 58.100 -0.041 0.000 1.070 248 Y CB 0.815 39.247 38.460 -0.047 0.000 1.250 248 Y HN 0.930 nan 8.280 nan 0.000 0.425 249 H N 4.909 123.762 119.070 -0.363 0.000 2.489 249 H HA 0.953 5.507 4.556 -0.003 0.000 0.343 249 H C -0.682 174.292 175.328 -0.590 0.000 1.086 249 H CA -0.837 54.984 56.048 -0.379 0.000 1.198 249 H CB 1.651 31.313 29.762 -0.166 0.000 1.490 249 H HN 0.665 nan 8.280 nan 0.000 0.504 250 R N 1.484 121.751 120.500 -0.388 0.000 2.728 250 R HA 0.326 4.664 4.340 -0.003 0.000 0.274 250 R C -1.809 174.406 176.300 -0.143 0.000 1.032 250 R CA -0.666 55.232 56.100 -0.336 0.000 0.866 250 R CB -0.007 29.948 30.300 -0.574 0.000 1.263 250 R HN 0.667 nan 8.270 nan 0.000 0.475 251 T N 2.289 116.797 114.554 -0.076 0.000 2.799 251 T HA 0.591 4.939 4.350 -0.003 0.000 0.286 251 T C 0.076 174.774 174.700 -0.002 0.000 0.973 251 T CA -0.496 61.592 62.100 -0.021 0.000 1.035 251 T CB 0.597 69.462 68.868 -0.005 0.000 0.932 251 T HN 0.312 nan 8.240 nan 0.000 0.469 252 L N 2.610 123.855 121.223 0.038 0.000 2.354 252 L HA 0.630 4.969 4.340 -0.003 0.000 0.269 252 L C 0.204 177.161 176.870 0.145 0.000 1.005 252 L CA -1.091 53.793 54.840 0.073 0.000 0.819 252 L CB 2.238 44.342 42.059 0.074 0.000 1.311 252 L HN 0.410 nan 8.230 nan 0.000 0.423 253 R N 1.955 122.538 120.500 0.140 0.000 2.346 253 R HA 0.632 4.971 4.340 -0.003 0.000 0.311 253 R C -1.367 175.162 176.300 0.381 0.000 0.983 253 R CA -0.409 55.800 56.100 0.181 0.000 0.880 253 R CB 1.135 31.439 30.300 0.006 0.000 1.100 253 R HN 0.499 nan 8.270 nan 0.000 0.453 254 F N 1.244 121.395 119.950 0.335 0.000 2.588 254 F HA 0.480 5.006 4.527 -0.003 0.000 0.314 254 F C -1.260 174.832 175.800 0.486 0.000 1.069 254 F CA -1.447 56.797 58.000 0.408 0.000 0.931 254 F CB 0.973 40.100 39.000 0.210 0.000 1.260 254 F HN 0.465 nan 8.300 nan 0.000 0.465 255 W N 4.859 126.293 121.300 0.223 0.000 2.419 255 W HA 0.181 4.840 4.660 -0.003 0.000 0.312 255 W C -0.804 175.615 176.519 -0.166 0.000 1.323 255 W CA -0.039 57.116 57.345 -0.316 0.000 1.293 255 W CB 1.012 30.214 29.460 -0.430 0.000 1.324 255 W HN 0.664 nan 8.180 nan 0.000 0.512 256 D N 6.649 126.467 120.400 -0.969 0.000 2.393 256 D HA -0.060 4.578 4.640 -0.003 0.000 0.232 256 D C 0.792 176.555 176.300 -0.895 0.000 1.192 256 D CA -0.291 53.275 54.000 -0.724 0.000 0.882 256 D CB 0.324 40.716 40.800 -0.679 0.000 1.038 256 D HN 0.478 nan 8.370 nan 0.000 0.499 257 Y N 2.357 122.453 120.300 -0.340 0.000 2.439 257 Y HA 0.014 4.563 4.550 -0.003 0.000 0.292 257 Y C 1.903 177.801 175.900 -0.003 0.000 1.130 257 Y CA 0.603 58.662 58.100 -0.068 0.000 1.254 257 Y CB -0.381 38.256 38.460 0.295 0.000 1.000 257 Y HN 0.301 nan 8.280 nan 0.000 0.554 258 Q N 0.122 119.698 119.800 -0.372 0.000 2.083 258 Q HA -0.123 4.215 4.340 -0.003 0.000 0.198 258 Q C 2.254 178.167 176.000 -0.145 0.000 0.969 258 Q CA 1.502 57.203 55.803 -0.171 0.000 0.838 258 Q CB 0.009 28.592 28.738 -0.259 0.000 0.900 258 Q HN 0.510 nan 8.270 nan 0.000 0.436 259 Q N -1.148 118.482 119.800 -0.283 0.000 2.245 259 Q HA 0.033 4.371 4.340 -0.003 0.000 0.201 259 Q C 0.701 176.492 176.000 -0.347 0.000 0.955 259 Q CA 1.044 56.677 55.803 -0.282 0.000 0.870 259 Q CB 0.553 29.091 28.738 -0.333 0.000 0.945 259 Q HN 0.532 nan 8.270 nan 0.000 0.461 260 G N 2.102 110.553 108.800 -0.581 0.000 2.248 260 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.263 260 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.263 260 G C -0.025 174.200 174.900 -1.125 0.000 1.082 260 G CA 0.529 45.130 45.100 -0.831 0.000 0.863 260 G HN 0.465 nan 8.290 nan 0.000 0.495 261 S N -1.947 112.776 115.700 -1.629 0.000 2.596 261 S HA 0.677 5.146 4.470 -0.003 0.000 0.270 261 S C -0.522 173.271 174.600 -1.344 0.000 1.155 261 S CA -1.125 56.303 58.200 -1.288 0.000 0.827 261 S CB 1.057 63.927 63.200 -0.550 0.000 1.130 261 S HN 0.735 nan 8.310 nan 0.000 0.467 262 W N 1.196 122.221 121.300 -0.459 0.000 2.303 262 W HA 0.524 5.182 4.660 -0.003 0.000 0.318 262 W C 0.533 176.821 176.519 -0.384 0.000 1.362 262 W CA 0.254 57.441 57.345 -0.263 0.000 1.234 262 W CB 0.632 30.086 29.460 -0.010 0.000 1.248 262 W HN 0.681 nan 8.180 nan 0.000 0.546 263 Q N 3.210 122.806 119.800 -0.340 0.000 2.331 263 Q HA 0.232 4.570 4.340 -0.003 0.000 0.267 263 Q C -0.695 175.182 176.000 -0.205 0.000 1.006 263 Q CA -0.445 55.103 55.803 -0.424 0.000 0.818 263 Q CB 1.110 29.358 28.738 -0.817 0.000 1.276 263 Q HN 0.430 nan 8.270 nan 0.000 0.450 264 E N 2.395 122.575 120.200 -0.033 0.000 2.259 264 E HA 0.220 4.569 4.350 -0.003 0.000 0.281 264 E C -0.820 175.853 176.600 0.122 0.000 1.027 264 E CA -0.312 56.123 56.400 0.060 0.000 0.838 264 E CB 1.285 31.004 29.700 0.031 0.000 1.066 264 E HN 0.496 nan 8.360 nan 0.000 0.401 265 E N 3.239 123.546 120.200 0.179 0.000 2.218 265 E HA 0.122 4.471 4.350 -0.003 0.000 0.263 265 E C -1.238 175.408 176.600 0.077 0.000 0.879 265 E CA -0.575 55.923 56.400 0.163 0.000 0.762 265 E CB 1.282 31.126 29.700 0.239 0.000 1.166 265 E HN 0.293 nan 8.360 nan 0.000 0.415 266 Q N 3.132 122.956 119.800 0.041 0.000 2.288 266 Q HA 0.169 4.507 4.340 -0.003 0.000 0.258 266 Q C -1.009 174.989 176.000 -0.004 0.000 0.957 266 Q CA 0.063 55.871 55.803 0.008 0.000 0.919 266 Q CB 0.910 29.648 28.738 -0.000 0.000 1.185 266 Q HN 0.524 nan 8.270 nan 0.000 0.408 267 Q N 1.151 120.937 119.800 -0.025 0.000 2.416 267 Q HA 0.629 4.967 4.340 -0.003 0.000 0.281 267 Q C -1.302 174.671 176.000 -0.044 0.000 1.067 267 Q CA -1.018 54.769 55.803 -0.028 0.000 0.809 267 Q CB 1.905 30.629 28.738 -0.023 0.000 1.418 267 Q HN 0.384 nan 8.270 nan 0.000 0.411 268 T N 1.382 115.927 114.554 -0.015 0.000 2.824 268 T HA 0.450 4.798 4.350 -0.003 0.000 0.282 268 T C -0.786 173.934 174.700 0.034 0.000 0.993 268 T CA -0.882 61.224 62.100 0.010 0.000 0.967 268 T CB 1.384 70.270 68.868 0.030 0.000 0.960 268 T HN 0.382 nan 8.240 nan 0.000 0.441 269 K N 2.563 123.008 120.400 0.075 0.000 2.130 269 K HA 0.452 4.771 4.320 -0.003 0.000 0.268 269 K C -0.107 176.568 176.600 0.126 0.000 0.983 269 K CA -1.094 55.259 56.287 0.111 0.000 0.893 269 K CB 0.895 33.494 32.500 0.164 0.000 1.066 269 K HN 0.363 nan 8.250 nan 0.000 0.450 270 Q N 2.370 122.240 119.800 0.117 0.000 2.222 270 Q HA 0.350 4.689 4.340 -0.003 0.000 0.252 270 Q C -2.246 173.816 176.000 0.103 0.000 0.926 270 Q CA -2.313 53.543 55.803 0.089 0.000 0.899 270 Q CB 0.817 29.587 28.738 0.053 0.000 1.250 270 Q HN 0.435 nan 8.270 nan 0.000 0.441 271 P HA 0.126 nan 4.420 nan 0.000 0.272 271 P C -0.177 177.025 177.300 -0.164 0.000 1.240 271 P CA -0.353 62.670 63.100 -0.128 0.000 0.791 271 P CB 0.689 32.317 31.700 -0.119 0.000 0.978 272 L N 1.088 122.110 121.223 -0.336 0.000 2.485 272 L HA 0.072 4.410 4.340 -0.003 0.000 0.275 272 L C 1.252 178.046 176.870 -0.126 0.000 1.207 272 L CA 0.615 55.333 54.840 -0.205 0.000 0.855 272 L CB -0.415 41.489 42.059 -0.258 0.000 1.114 272 L HN 0.520 nan 8.230 nan 0.000 0.485 273 Q N 1.366 121.128 119.800 -0.062 0.000 2.553 273 Q HA 0.411 4.750 4.340 -0.003 0.000 0.293 273 Q C -0.795 175.198 176.000 -0.011 0.000 1.038 273 Q CA -0.937 54.844 55.803 -0.036 0.000 0.777 273 Q CB 1.607 30.330 28.738 -0.025 0.000 1.487 273 Q HN 0.439 nan 8.270 nan 0.000 0.426 274 S N -0.605 115.094 115.700 -0.001 0.000 2.563 274 S HA 0.337 4.806 4.470 -0.003 0.000 0.294 274 S C 1.086 175.689 174.600 0.005 0.000 1.279 274 S CA 1.627 59.832 58.200 0.009 0.000 1.069 274 S CB -0.660 62.545 63.200 0.009 0.000 0.828 274 S HN 1.268 nan 8.310 nan 0.000 0.497 275 G N 4.224 113.028 108.800 0.007 0.000 2.234 275 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.235 275 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.235 275 G C -0.254 174.648 174.900 0.004 0.000 0.997 275 G CA 0.064 45.167 45.100 0.005 0.000 0.623 275 G HN 0.698 nan 8.290 nan 0.000 0.514 276 D N 1.129 121.532 120.400 0.005 0.000 2.414 276 D HA 0.493 5.131 4.640 -0.003 0.000 0.242 276 D C 0.988 177.290 176.300 0.005 0.000 1.129 276 D CA 0.275 54.278 54.000 0.005 0.000 0.885 276 D CB 0.540 41.342 40.800 0.003 0.000 1.198 276 D HN 0.477 nan 8.370 nan 0.000 0.437 277 R N 0.449 120.949 120.500 0.000 0.000 2.532 277 R HA 0.655 4.993 4.340 -0.003 0.000 0.295 277 R C -0.423 175.868 176.300 -0.017 0.000 0.968 277 R CA -0.993 55.102 56.100 -0.008 0.000 0.916 277 R CB 1.697 31.990 30.300 -0.011 0.000 1.124 277 R HN 0.277 nan 8.270 nan 0.000 0.463 278 V N -0.476 119.421 119.914 -0.028 0.000 3.078 278 V HA 0.629 4.747 4.120 -0.003 0.000 0.311 278 V C -0.443 175.591 176.094 -0.100 0.000 1.138 278 V CA -1.092 61.182 62.300 -0.043 0.000 1.007 278 V CB 2.028 33.849 31.823 -0.005 0.000 1.045 278 V HN 0.636 nan 8.190 nan 0.000 0.432 279 I N 2.474 122.946 120.570 -0.163 0.000 2.392 279 I HA 0.764 4.933 4.170 -0.003 0.000 0.295 279 I C 0.448 176.470 176.117 -0.158 0.000 0.985 279 I CA -0.565 60.564 61.300 -0.285 0.000 1.221 279 I CB 1.770 39.432 38.000 -0.562 0.000 1.366 279 I HN 0.980 nan 8.210 nan 0.000 0.467 280 A N 6.951 129.717 122.820 -0.091 0.000 2.303 280 A HA 0.710 5.029 4.320 -0.003 0.000 0.320 280 A C -1.100 176.500 177.584 0.026 0.000 1.192 280 A CA -0.460 51.596 52.037 0.033 0.000 0.821 280 A CB 1.198 20.302 19.000 0.173 0.000 1.188 280 A HN 0.576 nan 8.150 nan 0.000 0.492 281 L N 3.902 125.153 121.223 0.047 0.000 2.319 281 L HA 0.633 4.972 4.340 -0.003 0.000 0.281 281 L C -1.108 175.842 176.870 0.133 0.000 1.005 281 L CA -0.259 54.619 54.840 0.064 0.000 0.828 281 L CB 1.572 43.654 42.059 0.040 0.000 1.227 281 L HN 0.344 nan 8.230 nan 0.000 0.415 282 V N 5.291 125.293 119.914 0.146 0.000 2.333 282 V HA 0.436 4.555 4.120 -0.003 0.000 0.274 282 V C -0.200 175.995 176.094 0.169 0.000 1.028 282 V CA -0.478 61.920 62.300 0.163 0.000 0.851 282 V CB 0.990 32.888 31.823 0.125 0.000 1.000 282 V HN 0.860 nan 8.190 nan 0.000 0.456 283 N N 4.040 122.870 118.700 0.217 0.000 2.372 283 N HA 0.266 5.005 4.740 -0.003 0.000 0.285 283 N C -0.451 175.181 175.510 0.203 0.000 1.008 283 N CA -0.474 52.709 53.050 0.222 0.000 0.880 283 N CB 1.247 39.862 38.487 0.215 0.000 1.239 283 N HN 0.548 nan 8.380 nan 0.000 0.484 284 N N 3.700 122.482 118.700 0.136 0.000 2.420 284 N HA 0.105 4.843 4.740 -0.003 0.000 0.262 284 N C 0.538 176.109 175.510 0.101 0.000 1.144 284 N CA 0.062 53.179 53.050 0.112 0.000 0.952 284 N CB 0.450 38.957 38.487 0.033 0.000 1.081 284 N HN 0.643 nan 8.380 nan 0.000 0.480 285 L N 2.409 123.701 121.223 0.115 0.000 2.610 285 L HA 0.174 4.513 4.340 -0.003 0.000 0.232 285 L C 1.496 178.403 176.870 0.062 0.000 1.149 285 L CA 0.644 55.530 54.840 0.078 0.000 0.872 285 L CB -0.147 41.947 42.059 0.058 0.000 0.992 285 L HN 0.852 nan 8.230 nan 0.000 0.447 286 G N -1.324 107.509 108.800 0.054 0.000 3.611 286 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.217 286 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.217 286 G C 0.552 175.464 174.900 0.021 0.000 1.023 286 G CA 0.123 45.243 45.100 0.033 0.000 0.887 286 G HN 0.189 nan 8.290 nan 0.000 0.420 287 A N 0.679 123.515 122.820 0.026 0.000 2.624 287 A HA 0.644 4.963 4.320 -0.003 0.000 0.287 287 A C 0.483 178.081 177.584 0.024 0.000 1.087 287 A CA 0.903 52.950 52.037 0.015 0.000 0.964 287 A CB 0.262 19.264 19.000 0.004 0.000 1.231 287 A HN 0.384 nan 8.150 nan 0.000 0.551 288 T N 3.284 117.864 114.554 0.043 0.000 2.817 288 T HA 0.434 4.783 4.350 -0.003 0.000 0.293 288 T C -2.681 172.031 174.700 0.020 0.000 0.964 288 T CA -0.798 61.332 62.100 0.050 0.000 1.085 288 T CB 0.961 69.892 68.868 0.104 0.000 0.921 288 T HN 0.101 nan 8.240 nan 0.000 0.502 289 P HA 0.038 nan 4.420 nan 0.000 0.265 289 P C 0.898 178.197 177.300 -0.001 0.000 1.193 289 P CA -0.397 62.710 63.100 0.013 0.000 0.765 289 P CB 0.437 32.151 31.700 0.023 0.000 0.823 290 L N 4.386 125.608 121.223 -0.002 0.000 2.079 290 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 290 L C 2.116 178.993 176.870 0.011 0.000 1.081 290 L CA 2.494 57.315 54.840 -0.032 0.000 0.752 290 L CB -1.528 40.532 42.059 0.001 0.000 0.896 290 L HN 0.440 nan 8.230 nan 0.000 0.433 291 S N -1.048 114.708 115.700 0.092 0.000 2.380 291 S HA -0.304 4.164 4.470 -0.003 0.000 0.229 291 S C 1.803 176.465 174.600 0.102 0.000 1.043 291 S CA 1.704 59.991 58.200 0.146 0.000 1.038 291 S CB -0.915 62.343 63.200 0.097 0.000 0.872 291 S HN 0.695 nan 8.310 nan 0.000 0.456 292 E N 1.218 121.435 120.200 0.028 0.000 2.150 292 E HA 0.042 4.390 4.350 -0.003 0.000 0.193 292 E C 2.104 178.643 176.600 -0.102 0.000 0.985 292 E CA 1.022 57.414 56.400 -0.013 0.000 0.814 292 E CB -0.355 29.338 29.700 -0.011 0.000 0.752 292 E HN 0.533 nan 8.360 nan 0.000 0.466 293 L N -0.114 121.016 121.223 -0.155 0.000 2.131 293 L HA -0.184 4.155 4.340 -0.003 0.000 0.210 293 L C 2.093 178.861 176.870 -0.171 0.000 1.092 293 L CA 1.189 55.882 54.840 -0.245 0.000 0.759 293 L CB -0.472 41.424 42.059 -0.272 0.000 0.903 293 L HN 0.217 nan 8.230 nan 0.000 0.435 294 Y N 0.026 120.327 120.300 0.000 0.000 2.242 294 Y HA -0.125 4.423 4.550 -0.003 0.000 0.291 294 Y C 2.641 178.576 175.900 0.059 0.000 1.137 294 Y CA 0.777 58.907 58.100 0.050 0.000 1.181 294 Y CB -0.511 37.968 38.460 0.031 0.000 0.989 294 Y HN 0.151 nan 8.280 nan 0.000 0.527 295 G N -0.341 108.549 108.800 0.151 0.000 2.421 295 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.216 295 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.216 295 G C 1.743 176.657 174.900 0.024 0.000 1.171 295 G CA 1.328 46.473 45.100 0.074 0.000 0.775 295 G HN 0.245 nan 8.290 nan 0.000 0.543 296 V N -0.159 119.721 119.914 -0.057 0.000 2.255 296 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 296 V C 2.309 178.408 176.094 0.008 0.000 1.051 296 V CA 1.980 64.213 62.300 -0.110 0.000 1.018 296 V CB -0.708 30.876 31.823 -0.399 0.000 0.641 296 V HN 0.480 nan 8.190 nan 0.000 0.445 297 Y N 1.471 121.747 120.300 -0.041 0.000 2.224 297 Y HA -0.265 4.283 4.550 -0.003 0.000 0.289 297 Y C 2.472 178.383 175.900 0.018 0.000 1.146 297 Y CA 2.032 60.139 58.100 0.010 0.000 1.182 297 Y CB -0.433 38.061 38.460 0.056 0.000 0.983 297 Y HN 0.391 nan 8.280 nan 0.000 0.524 298 N N 0.248 118.980 118.700 0.054 0.000 2.043 298 N HA -0.244 4.494 4.740 -0.003 0.000 0.193 298 N C 1.978 177.411 175.510 -0.128 0.000 1.037 298 N CA 1.713 54.744 53.050 -0.030 0.000 0.851 298 N CB -0.300 38.208 38.487 0.034 0.000 1.027 298 N HN 0.165 nan 8.380 nan 0.000 0.422 299 R N 0.021 120.461 120.500 -0.099 0.000 2.092 299 R HA 0.036 4.374 4.340 -0.003 0.000 0.231 299 R C 1.991 178.171 176.300 -0.199 0.000 1.119 299 R CA 0.798 56.826 56.100 -0.120 0.000 0.970 299 R CB -0.983 29.279 30.300 -0.063 0.000 0.864 299 R HN 0.389 nan 8.270 nan 0.000 0.440 300 L N 0.494 121.594 121.223 -0.206 0.000 2.093 300 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 300 L C 2.038 178.699 176.870 -0.347 0.000 1.085 300 L CA 2.550 57.245 54.840 -0.241 0.000 0.755 300 L CB -1.080 40.903 42.059 -0.127 0.000 0.904 300 L HN 0.494 nan 8.230 nan 0.000 0.435 301 T N -4.918 109.370 114.554 -0.445 0.000 2.746 301 T HA -0.176 4.172 4.350 -0.003 0.000 0.267 301 T C 1.805 176.347 174.700 -0.263 0.000 1.039 301 T CA 1.780 63.649 62.100 -0.385 0.000 1.142 301 T CB -1.170 67.444 68.868 -0.423 0.000 0.866 301 T HN 0.359 nan 8.240 nan 0.000 0.444 302 T N 1.816 116.223 114.554 -0.245 0.000 2.652 302 T HA -0.070 4.279 4.350 -0.003 0.000 0.267 302 T C 2.253 176.796 174.700 -0.263 0.000 1.039 302 T CA 1.133 63.112 62.100 -0.202 0.000 1.153 302 T CB -0.226 68.543 68.868 -0.166 0.000 0.863 302 T HN 0.243 nan 8.240 nan 0.000 0.428 303 R N 0.633 120.885 120.500 -0.413 0.000 2.081 303 R HA 0.033 4.372 4.340 -0.003 0.000 0.235 303 R C 2.758 178.676 176.300 -0.637 0.000 1.131 303 R CA 0.755 56.437 56.100 -0.696 0.000 0.960 303 R CB -1.576 27.954 30.300 -1.283 0.000 0.856 303 R HN 0.425 nan 8.270 nan 0.000 0.436 304 C N 0.735 119.768 119.300 -0.446 0.000 2.432 304 C HA -0.094 4.364 4.460 -0.003 0.000 0.277 304 C C 2.816 177.772 174.990 -0.057 0.000 1.249 304 C CA 0.669 59.631 59.018 -0.094 0.000 1.725 304 C CB -0.783 26.936 27.740 -0.036 0.000 2.028 304 C HN 0.532 nan 8.230 nan 0.000 0.477 305 Q N 0.419 120.157 119.800 -0.104 0.000 2.061 305 Q HA -0.251 4.087 4.340 -0.003 0.000 0.204 305 Q C 2.187 178.156 176.000 -0.052 0.000 0.984 305 Q CA 1.767 57.530 55.803 -0.067 0.000 0.846 305 Q CB -0.306 28.385 28.738 -0.079 0.000 0.902 305 Q HN 0.708 nan 8.270 nan 0.000 0.421 306 Q N -0.749 119.004 119.800 -0.079 0.000 2.226 306 Q HA -0.103 4.236 4.340 -0.003 0.000 0.204 306 Q C 1.571 177.567 176.000 -0.006 0.000 0.975 306 Q CA 1.231 57.002 55.803 -0.053 0.000 0.866 306 Q CB -0.012 28.677 28.738 -0.082 0.000 0.915 306 Q HN 0.396 nan 8.270 nan 0.000 0.440 307 A N -0.288 122.549 122.820 0.029 0.000 2.275 307 A HA 0.351 4.669 4.320 -0.003 0.000 0.212 307 A C 1.339 178.964 177.584 0.067 0.000 1.201 307 A CA 0.585 52.684 52.037 0.103 0.000 0.843 307 A CB -0.088 19.086 19.000 0.291 0.000 0.873 307 A HN 0.407 nan 8.150 nan 0.000 0.492 308 G N -0.690 108.131 108.800 0.034 0.000 2.147 308 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.244 308 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.244 308 G C -0.066 174.849 174.900 0.025 0.000 1.005 308 G CA 0.380 45.492 45.100 0.021 0.000 0.713 308 G HN 0.486 nan 8.290 nan 0.000 0.515 309 L N 1.075 122.322 121.223 0.041 0.000 2.282 309 L HA 0.502 4.840 4.340 -0.003 0.000 0.288 309 L C 0.298 177.178 176.870 0.017 0.000 1.033 309 L CA -0.644 54.219 54.840 0.040 0.000 0.807 309 L CB 1.660 43.770 42.059 0.085 0.000 1.209 309 L HN 0.074 nan 8.230 nan 0.000 0.423 310 T N 4.238 118.796 114.554 0.007 0.000 2.738 310 T HA 0.447 4.796 4.350 -0.003 0.000 0.298 310 T C 0.287 174.985 174.700 -0.004 0.000 0.962 310 T CA -0.296 61.802 62.100 -0.003 0.000 0.972 310 T CB 0.478 69.343 68.868 -0.004 0.000 0.928 310 T HN 0.288 nan 8.240 nan 0.000 0.474 311 I N 3.841 124.408 120.570 -0.003 0.000 2.421 311 I HA 0.096 4.264 4.170 -0.003 0.000 0.291 311 I C 1.405 177.522 176.117 -0.000 0.000 1.089 311 I CA -0.197 61.107 61.300 0.006 0.000 1.354 311 I CB 0.739 38.761 38.000 0.037 0.000 1.413 311 I HN 0.644 nan 8.210 nan 0.000 0.513 312 E N 5.751 125.928 120.200 -0.039 0.000 2.166 312 E HA 0.148 4.496 4.350 -0.003 0.000 0.192 312 E C 0.381 176.934 176.600 -0.079 0.000 0.967 312 E CA 0.650 57.019 56.400 -0.051 0.000 0.840 312 E CB 0.486 30.146 29.700 -0.067 0.000 0.795 312 E HN 0.507 nan 8.360 nan 0.000 0.470 313 R N 0.899 121.304 120.500 -0.158 0.000 2.774 313 R HA 0.407 4.745 4.340 -0.003 0.000 0.272 313 R C -0.530 175.653 176.300 -0.195 0.000 1.000 313 R CA -0.726 55.245 56.100 -0.214 0.000 0.906 313 R CB 1.406 31.398 30.300 -0.514 0.000 1.227 313 R HN 0.138 nan 8.270 nan 0.000 0.468 314 N N -0.151 118.471 118.700 -0.130 0.000 2.416 314 N HA 0.593 5.332 4.740 -0.003 0.000 0.276 314 N C -1.373 174.107 175.510 -0.049 0.000 1.261 314 N CA -0.845 52.143 53.050 -0.103 0.000 0.790 314 N CB 1.860 40.257 38.487 -0.150 0.000 1.554 314 N HN 0.400 nan 8.380 nan 0.000 0.481 315 L N 0.993 122.196 121.223 -0.032 0.000 2.410 315 L HA 0.591 4.929 4.340 -0.003 0.000 0.270 315 L C -1.230 175.665 176.870 0.042 0.000 0.983 315 L CA -0.815 54.035 54.840 0.016 0.000 0.822 315 L CB 1.648 43.653 42.059 -0.090 0.000 1.285 315 L HN 0.607 nan 8.230 nan 0.000 0.409 316 I N 2.688 123.323 120.570 0.110 0.000 2.478 316 I HA 0.788 4.956 4.170 -0.003 0.000 0.287 316 I C 0.240 176.451 176.117 0.157 0.000 1.042 316 I CA -0.276 61.042 61.300 0.031 0.000 1.067 316 I CB 1.938 39.767 38.000 -0.285 0.000 1.233 316 I HN 0.759 nan 8.210 nan 0.000 0.431 317 G N 4.208 113.100 108.800 0.153 0.000 2.350 317 G HA2 0.404 4.363 3.960 -0.003 0.000 0.276 317 G HA3 0.404 4.363 3.960 -0.003 0.000 0.276 317 G C -1.758 173.059 174.900 -0.139 0.000 1.313 317 G CA -0.199 44.873 45.100 -0.046 0.000 0.903 317 G HN 0.739 nan 8.290 nan 0.000 0.490 318 A N -0.325 122.269 122.820 -0.376 0.000 2.478 318 A HA 0.728 5.047 4.320 -0.003 0.000 0.327 318 A C -0.095 177.251 177.584 -0.398 0.000 1.431 318 A CA -0.238 51.650 52.037 -0.249 0.000 1.014 318 A CB -0.288 18.616 19.000 -0.161 0.000 1.143 318 A HN 0.813 nan 8.150 nan 0.000 0.532 319 Y N 0.584 120.958 120.300 0.123 0.000 2.444 319 Y HA 0.237 4.786 4.550 -0.003 0.000 0.252 319 Y C 0.852 176.877 175.900 0.208 0.000 1.091 319 Y CA -0.077 58.149 58.100 0.210 0.000 1.276 319 Y CB 1.207 39.803 38.460 0.228 0.000 1.170 319 Y HN 0.617 nan 8.280 nan 0.000 0.517 320 C N 2.307 121.744 119.300 0.228 0.000 3.220 320 C HA 0.468 4.926 4.460 -0.003 0.000 0.352 320 C C 0.181 175.227 174.990 0.094 0.000 1.031 320 C CA -0.503 58.605 59.018 0.149 0.000 1.338 320 C CB -1.271 26.546 27.740 0.128 0.000 1.763 320 C HN 0.446 nan 8.230 nan 0.000 0.548 321 T N 0.988 115.589 114.554 0.079 0.000 2.884 321 T HA 0.682 5.030 4.350 -0.003 0.000 0.277 321 T C 0.135 174.893 174.700 0.097 0.000 0.976 321 T CA -0.489 61.655 62.100 0.073 0.000 0.956 321 T CB 1.661 70.562 68.868 0.056 0.000 1.113 321 T HN 0.786 nan 8.240 nan 0.000 0.554 322 S N 0.736 116.505 115.700 0.115 0.000 2.279 322 S HA 0.469 4.937 4.470 -0.003 0.000 0.176 322 S C 0.511 175.247 174.600 0.227 0.000 1.554 322 S CA -0.740 57.579 58.200 0.198 0.000 1.242 322 S CB -1.525 61.734 63.200 0.099 0.000 1.163 322 S HN 0.839 nan 8.310 nan 0.000 0.449 323 L N 1.588 122.936 121.223 0.208 0.000 5.176 323 L HA -0.308 4.030 4.340 -0.003 0.000 0.053 323 L C 1.024 177.929 176.870 0.057 0.000 2.911 323 L CA 1.911 56.806 54.840 0.092 0.000 1.597 323 L CB -0.720 41.370 42.059 0.052 0.000 2.854 323 L HN 0.706 nan 8.230 nan 0.000 0.903 324 D N 0.204 120.626 120.400 0.037 0.000 2.615 324 D HA 0.168 4.806 4.640 -0.003 0.000 0.236 324 D C 0.448 176.755 176.300 0.012 0.000 1.233 324 D CA -0.164 53.846 54.000 0.016 0.000 0.829 324 D CB 0.000 40.798 40.800 -0.003 0.000 1.024 324 D HN 0.469 nan 8.370 nan 0.000 0.490 325 M N 1.042 120.661 119.600 0.033 0.000 2.251 325 M HA 0.054 4.533 4.480 -0.003 0.000 0.343 325 M C -0.672 175.636 176.300 0.012 0.000 1.245 325 M CA 0.486 55.794 55.300 0.013 0.000 1.061 325 M CB 0.545 33.173 32.600 0.046 0.000 1.723 325 M HN -0.194 nan 8.290 nan 0.000 0.449 326 T N 5.097 119.645 114.554 -0.010 0.000 2.723 326 T HA 0.642 4.990 4.350 -0.003 0.000 0.297 326 T C 0.171 174.884 174.700 0.021 0.000 0.925 326 T CA 0.158 62.260 62.100 0.004 0.000 1.030 326 T CB 0.336 69.189 68.868 -0.025 0.000 0.905 326 T HN 0.946 nan 8.240 nan 0.000 0.502 327 G N 2.516 111.358 108.800 0.069 0.000 2.327 327 G HA2 0.499 4.458 3.960 -0.003 0.000 0.291 327 G HA3 0.499 4.458 3.960 -0.003 0.000 0.291 327 G C -1.952 173.056 174.900 0.181 0.000 1.290 327 G CA -0.905 44.237 45.100 0.069 0.000 0.857 327 G HN 0.707 nan 8.290 nan 0.000 0.520 328 F N -0.946 119.028 119.950 0.040 0.000 2.713 328 F HA 0.895 5.420 4.527 -0.003 0.000 0.311 328 F C -0.284 175.540 175.800 0.040 0.000 1.141 328 F CA -0.678 57.348 58.000 0.044 0.000 0.939 328 F CB 1.569 40.602 39.000 0.055 0.000 1.325 328 F HN 1.159 nan 8.300 nan 0.000 0.453 329 S N 1.282 117.113 115.700 0.218 0.000 2.599 329 S HA 0.878 5.346 4.470 -0.003 0.000 0.294 329 S C -1.304 173.446 174.600 0.249 0.000 1.094 329 S CA -0.772 57.488 58.200 0.099 0.000 0.931 329 S CB 1.966 65.183 63.200 0.029 0.000 1.093 329 S HN 0.790 nan 8.310 nan 0.000 0.488 330 I N 1.341 122.014 120.570 0.172 0.000 2.465 330 I HA 0.454 4.623 4.170 -0.003 0.000 0.291 330 I C -0.688 175.495 176.117 0.111 0.000 1.014 330 I CA -0.433 60.980 61.300 0.188 0.000 1.093 330 I CB 2.481 40.616 38.000 0.226 0.000 1.267 330 I HN 0.655 nan 8.210 nan 0.000 0.431 331 T N 6.964 121.579 114.554 0.102 0.000 2.848 331 T HA 0.615 4.963 4.350 -0.003 0.000 0.285 331 T C -0.546 174.192 174.700 0.064 0.000 0.995 331 T CA -0.475 61.665 62.100 0.066 0.000 0.970 331 T CB 1.402 70.295 68.868 0.042 0.000 0.976 331 T HN 0.269 nan 8.240 nan 0.000 0.441 332 L N 3.784 125.050 121.223 0.072 0.000 2.349 332 L HA 0.642 4.980 4.340 -0.003 0.000 0.278 332 L C -1.131 175.785 176.870 0.077 0.000 0.996 332 L CA -1.079 53.801 54.840 0.067 0.000 0.825 332 L CB 1.812 43.916 42.059 0.075 0.000 1.243 332 L HN 0.369 nan 8.230 nan 0.000 0.412 333 L N 4.444 125.673 121.223 0.011 0.000 2.319 333 L HA 0.413 4.751 4.340 -0.003 0.000 0.281 333 L C -0.034 176.832 176.870 -0.007 0.000 1.005 333 L CA -0.279 54.559 54.840 -0.004 0.000 0.828 333 L CB 1.390 43.414 42.059 -0.057 0.000 1.227 333 L HN 0.463 nan 8.230 nan 0.000 0.415 334 K N 4.548 124.967 120.400 0.032 0.000 2.451 334 K HA 0.485 4.803 4.320 -0.003 0.000 0.280 334 K C -0.791 175.806 176.600 -0.005 0.000 1.020 334 K CA -0.136 56.162 56.287 0.019 0.000 1.008 334 K CB 0.527 33.054 32.500 0.047 0.000 0.917 334 K HN 0.603 nan 8.250 nan 0.000 0.478 335 V N 0.316 120.221 119.914 -0.015 0.000 3.130 335 V HA 0.585 4.703 4.120 -0.003 0.000 0.310 335 V C -1.139 174.953 176.094 -0.004 0.000 1.158 335 V CA -0.951 61.340 62.300 -0.015 0.000 1.029 335 V CB 1.909 33.707 31.823 -0.042 0.000 1.057 335 V HN 0.981 nan 8.190 nan 0.000 0.436 336 D N -0.561 119.844 120.400 0.007 0.000 2.689 336 D HA 0.448 5.086 4.640 -0.003 0.000 0.255 336 D C 0.370 176.681 176.300 0.019 0.000 1.113 336 D CA -0.421 53.585 54.000 0.011 0.000 1.115 336 D CB 0.525 41.333 40.800 0.013 0.000 1.334 336 D HN 0.355 nan 8.370 nan 0.000 0.621 337 D N -0.606 119.806 120.400 0.021 0.000 2.133 337 D HA -0.144 4.494 4.640 -0.003 0.000 0.195 337 D C 1.539 177.863 176.300 0.040 0.000 0.997 337 D CA 1.461 55.478 54.000 0.028 0.000 0.840 337 D CB -0.065 40.750 40.800 0.024 0.000 0.947 337 D HN 0.428 nan 8.370 nan 0.000 0.452 338 E N -0.249 119.973 120.200 0.037 0.000 2.077 338 E HA -0.094 4.255 4.350 -0.003 0.000 0.193 338 E C 2.190 178.827 176.600 0.061 0.000 0.989 338 E CA 1.226 57.652 56.400 0.044 0.000 0.800 338 E CB -0.592 29.128 29.700 0.034 0.000 0.746 338 E HN 0.217 nan 8.360 nan 0.000 0.452 339 T N 0.856 115.446 114.554 0.060 0.000 2.821 339 T HA -0.026 4.323 4.350 -0.003 0.000 0.267 339 T C 1.864 176.642 174.700 0.129 0.000 1.046 339 T CA 0.662 62.812 62.100 0.084 0.000 1.139 339 T CB -0.177 68.725 68.868 0.056 0.000 0.871 339 T HN 0.051 nan 8.240 nan 0.000 0.454 340 L N 0.759 122.042 121.223 0.100 0.000 2.093 340 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 340 L C 3.020 179.997 176.870 0.178 0.000 1.085 340 L CA 1.034 55.955 54.840 0.133 0.000 0.755 340 L CB -0.620 41.479 42.059 0.067 0.000 0.904 340 L HN 0.249 nan 8.230 nan 0.000 0.435 341 A N 0.070 122.965 122.820 0.124 0.000 1.933 341 A HA -0.145 4.174 4.320 -0.003 0.000 0.218 341 A C 2.222 179.886 177.584 0.133 0.000 1.175 341 A CA 1.310 53.415 52.037 0.113 0.000 0.628 341 A CB -0.551 18.495 19.000 0.076 0.000 0.814 341 A HN 0.369 nan 8.150 nan 0.000 0.444 342 L N -1.946 119.365 121.223 0.146 0.000 2.109 342 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 342 L C 2.576 179.569 176.870 0.205 0.000 1.086 342 L CA 1.006 55.930 54.840 0.140 0.000 0.760 342 L CB -0.475 41.657 42.059 0.122 0.000 0.910 342 L HN 0.755 nan 8.230 nan 0.000 0.437 343 W N 1.833 123.190 121.300 0.095 0.000 2.355 343 W HA -0.229 4.429 4.660 -0.003 0.000 0.309 343 W C 1.675 178.357 176.519 0.272 0.000 1.206 343 W CA 1.738 59.180 57.345 0.162 0.000 1.284 343 W CB -0.034 29.480 29.460 0.090 0.000 1.145 343 W HN 0.251 nan 8.180 nan 0.000 0.502 344 D N 0.699 121.255 120.400 0.261 0.000 2.312 344 D HA 0.026 4.664 4.640 -0.003 0.000 0.211 344 D C 0.983 177.401 176.300 0.197 0.000 0.964 344 D CA 0.826 54.918 54.000 0.153 0.000 0.877 344 D CB -0.517 40.354 40.800 0.117 0.000 0.924 344 D HN -0.039 nan 8.370 nan 0.000 0.515 345 A N 1.744 124.654 122.820 0.150 0.000 2.507 345 A HA 0.251 4.569 4.320 -0.003 0.000 0.235 345 A C -2.168 175.428 177.584 0.020 0.000 1.070 345 A CA -0.798 51.286 52.037 0.078 0.000 0.768 345 A CB -0.215 18.804 19.000 0.032 0.000 1.011 345 A HN -0.066 nan 8.150 nan 0.000 0.502 346 P HA 0.233 nan 4.420 nan 0.000 0.266 346 P C -0.669 176.321 177.300 -0.517 0.000 1.195 346 P CA 0.203 63.160 63.100 -0.238 0.000 0.768 346 P CB 0.690 32.327 31.700 -0.106 0.000 0.838 347 V N 4.454 123.810 119.914 -0.930 0.000 2.808 347 V HA 0.413 4.531 4.120 -0.003 0.000 0.308 347 V C -1.374 174.145 176.094 -0.959 0.000 1.099 347 V CA -0.460 61.314 62.300 -0.877 0.000 0.920 347 V CB 1.658 32.886 31.823 -0.991 0.000 1.014 347 V HN 0.542 nan 8.190 nan 0.000 0.425 348 H N 4.876 123.802 119.070 -0.239 0.000 2.716 348 H HA 0.496 5.051 4.556 -0.003 0.000 0.260 348 H C -0.186 175.069 175.328 -0.121 0.000 1.280 348 H CA 0.117 56.074 56.048 -0.152 0.000 1.506 348 H CB 1.406 31.113 29.762 -0.092 0.000 1.514 348 H HN 0.850 nan 8.280 nan 0.000 0.502 349 T N -1.384 113.136 114.554 -0.056 0.000 2.901 349 T HA 0.307 4.655 4.350 -0.003 0.000 0.293 349 T C -2.077 172.555 174.700 -0.113 0.000 1.084 349 T CA -2.199 59.857 62.100 -0.073 0.000 1.008 349 T CB 2.796 71.636 68.868 -0.045 0.000 1.170 349 T HN -0.088 nan 8.240 nan 0.000 0.509 350 P HA -0.034 nan 4.420 nan 0.000 0.216 350 P C 1.395 178.607 177.300 -0.146 0.000 1.153 350 P CA 1.728 64.627 63.100 -0.336 0.000 0.858 350 P CB -0.169 31.126 31.700 -0.674 0.000 0.789 351 A N -2.147 120.580 122.820 -0.155 0.000 2.095 351 A HA 0.171 4.489 4.320 -0.003 0.000 0.212 351 A C 0.919 178.603 177.584 0.167 0.000 1.162 351 A CA 0.583 52.595 52.037 -0.042 0.000 0.753 351 A CB -0.230 18.620 19.000 -0.250 0.000 0.840 351 A HN 0.111 nan 8.150 nan 0.000 0.468 352 L N 0.256 121.524 121.223 0.075 0.000 2.439 352 L HA 0.428 4.766 4.340 -0.003 0.000 0.270 352 L C -1.309 175.411 176.870 -0.250 0.000 0.972 352 L CA -0.570 54.239 54.840 -0.051 0.000 0.836 352 L CB 2.031 43.953 42.059 -0.229 0.000 1.255 352 L HN 0.297 nan 8.230 nan 0.000 0.404 353 N N 3.599 122.206 118.700 -0.154 0.000 2.500 353 N HA 0.636 5.374 4.740 -0.003 0.000 0.291 353 N C -1.687 173.852 175.510 0.049 0.000 1.092 353 N CA -0.449 52.518 53.050 -0.138 0.000 0.890 353 N CB 1.473 39.993 38.487 0.054 0.000 1.466 353 N HN 0.462 nan 8.380 nan 0.000 0.507 354 W N 3.093 124.299 121.300 -0.157 0.000 3.059 354 W HA 0.801 5.460 4.660 -0.003 0.000 0.329 354 W C -0.013 176.409 176.519 -0.162 0.000 1.246 354 W CA -0.458 56.820 57.345 -0.113 0.000 1.190 354 W CB 0.047 29.439 29.460 -0.114 0.000 1.423 354 W HN 0.777 nan 8.180 nan 0.000 0.571 355 G N 1.322 110.288 108.800 0.275 0.000 2.757 355 G HA2 0.049 4.008 3.960 -0.003 0.000 0.638 355 G HA3 0.049 4.008 3.960 -0.003 0.000 0.638 355 G C -0.276 174.750 174.900 0.211 0.000 1.344 355 G CA -0.341 44.872 45.100 0.187 0.000 0.855 355 G HN 1.180 nan 8.290 nan 0.000 0.537 356 K N 0.000 120.506 120.400 0.176 0.000 2.780 356 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 356 K CA 0.000 56.387 56.287 0.167 0.000 0.838 356 K CB 0.000 32.560 32.500 0.100 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543