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 3cmr_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSSKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.419 176.300 0.198 0.000 1.140 4 M CA 0.000 55.320 55.300 0.033 0.000 0.988 4 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 5 P HA 0.362 nan 4.420 nan 0.000 0.275 5 P C -0.690 176.739 177.300 0.215 0.000 1.228 5 P CA -0.403 62.789 63.100 0.152 0.000 0.786 5 P CB 1.204 32.951 31.700 0.077 0.000 0.927 6 V N 2.845 122.786 119.914 0.045 0.000 2.743 6 V HA 0.093 4.212 4.120 -0.001 0.000 0.301 6 V C 0.598 176.704 176.094 0.021 0.000 1.057 6 V CA -0.786 61.473 62.300 -0.069 0.000 1.006 6 V CB 1.172 32.854 31.823 -0.236 0.000 1.024 6 V HN 0.363 nan 8.190 nan 0.000 0.473 7 L N 3.447 124.707 121.223 0.061 0.000 2.530 7 L HA 0.164 4.504 4.340 -0.001 0.000 0.273 7 L C 1.208 178.135 176.870 0.094 0.000 1.141 7 L CA 0.746 55.634 54.840 0.081 0.000 0.905 7 L CB -0.141 42.007 42.059 0.148 0.000 1.202 7 L HN 0.710 nan 8.230 nan 0.000 0.473 8 E N 1.853 122.046 120.200 -0.011 0.000 2.190 8 E HA 0.032 4.381 4.350 -0.001 0.000 0.191 8 E C 0.317 176.852 176.600 -0.110 0.000 0.978 8 E CA 0.532 56.931 56.400 -0.003 0.000 0.839 8 E CB 0.323 30.012 29.700 -0.018 0.000 0.787 8 E HN 0.487 nan 8.360 nan 0.000 0.473 9 N N 0.033 118.506 118.700 -0.379 0.000 2.969 9 N HA 0.080 4.819 4.740 -0.001 0.000 0.230 9 N C -1.354 173.687 175.510 -0.781 0.000 1.397 9 N CA -0.067 52.572 53.050 -0.685 0.000 0.762 9 N CB 0.410 38.724 38.487 -0.289 0.000 1.495 9 N HN -0.095 nan 8.380 nan 0.000 0.583 10 R N 1.054 120.730 120.500 -1.374 0.000 3.782 10 R HA 0.388 4.727 4.340 -0.001 0.000 0.291 10 R C 0.360 176.409 176.300 -0.420 0.000 1.539 10 R CA -0.264 55.435 56.100 -0.670 0.000 1.345 10 R CB 0.388 30.478 30.300 -0.350 0.000 1.408 10 R HN 0.392 nan 8.270 nan 0.000 0.654 11 A N 0.793 123.397 122.820 -0.361 0.000 2.313 11 A HA 0.572 4.892 4.320 -0.001 0.000 0.261 11 A C 0.406 177.937 177.584 -0.088 0.000 1.090 11 A CA -0.470 51.507 52.037 -0.100 0.000 0.807 11 A CB 0.393 19.362 19.000 -0.052 0.000 1.055 11 A HN 0.484 nan 8.150 nan 0.000 0.492 12 A N 0.412 123.206 122.820 -0.044 0.000 2.584 12 A HA 0.204 4.524 4.320 -0.001 0.000 0.239 12 A C 0.855 178.410 177.584 -0.049 0.000 1.043 12 A CA 0.221 52.234 52.037 -0.040 0.000 0.756 12 A CB 0.036 19.020 19.000 -0.027 0.000 0.963 12 A HN 0.764 nan 8.150 nan 0.000 0.511 13 Q N 1.300 121.071 119.800 -0.048 0.000 2.392 13 Q HA 0.173 4.512 4.340 -0.001 0.000 0.203 13 Q C 0.947 176.925 176.000 -0.036 0.000 0.917 13 Q CA 0.989 56.762 55.803 -0.049 0.000 0.939 13 Q CB 0.658 29.365 28.738 -0.051 0.000 1.063 13 Q HN 0.948 nan 8.270 nan 0.000 0.516 14 G N -0.006 108.775 108.800 -0.030 0.000 2.896 14 G HA2 0.094 4.053 3.960 -0.001 0.000 0.247 14 G HA3 0.094 4.053 3.960 -0.001 0.000 0.247 14 G C -1.547 173.340 174.900 -0.021 0.000 1.187 14 G CA -0.505 44.581 45.100 -0.024 0.000 0.837 14 G HN 0.007 nan 8.290 nan 0.000 0.559 15 D N 1.169 121.558 120.400 -0.018 0.000 2.352 15 D HA 0.133 4.772 4.640 -0.001 0.000 0.245 15 D C 1.968 178.259 176.300 -0.016 0.000 1.224 15 D CA -0.548 53.442 54.000 -0.016 0.000 0.879 15 D CB 0.426 41.217 40.800 -0.014 0.000 1.057 15 D HN 0.434 nan 8.370 nan 0.000 0.491 16 I N 1.466 122.026 120.570 -0.016 0.000 2.850 16 I HA -0.159 4.011 4.170 -0.001 0.000 0.266 16 I C 1.576 177.686 176.117 -0.012 0.000 1.257 16 I CA 1.305 62.596 61.300 -0.015 0.000 1.465 16 I CB -0.598 37.393 38.000 -0.015 0.000 1.091 16 I HN 0.318 nan 8.210 nan 0.000 0.467 17 T N -1.291 113.255 114.554 -0.012 0.000 3.081 17 T HA 0.462 4.811 4.350 -0.001 0.000 0.255 17 T C 0.854 175.549 174.700 -0.009 0.000 1.113 17 T CA 0.190 62.284 62.100 -0.010 0.000 1.082 17 T CB -0.198 68.664 68.868 -0.010 0.000 0.939 17 T HN 0.440 nan 8.240 nan 0.000 0.506 18 A N 2.072 124.885 122.820 -0.010 0.000 2.281 18 A HA 0.728 5.047 4.320 -0.001 0.000 0.329 18 A C -2.658 174.920 177.584 -0.010 0.000 1.122 18 A CA -2.160 49.871 52.037 -0.010 0.000 0.850 18 A CB 0.232 19.226 19.000 -0.011 0.000 1.207 18 A HN 0.235 nan 8.150 nan 0.000 0.495 19 P HA 0.292 nan 4.420 nan 0.000 0.263 19 P C 0.912 178.206 177.300 -0.011 0.000 1.195 19 P CA 1.808 64.903 63.100 -0.009 0.000 0.762 19 P CB 0.562 32.257 31.700 -0.008 0.000 0.799 20 G N 2.939 111.732 108.800 -0.011 0.000 2.205 20 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.261 20 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.261 20 G C 1.217 176.106 174.900 -0.017 0.000 0.980 20 G CA 0.261 45.352 45.100 -0.014 0.000 0.632 20 G HN 0.742 nan 8.290 nan 0.000 0.533 21 G N 0.193 108.983 108.800 -0.016 0.000 2.484 21 G HA2 0.358 4.318 3.960 -0.001 0.000 0.218 21 G HA3 0.358 4.318 3.960 -0.001 0.000 0.218 21 G C 1.558 176.446 174.900 -0.020 0.000 1.130 21 G CA 1.844 46.933 45.100 -0.018 0.000 0.784 21 G HN 1.561 nan 8.290 nan 0.000 0.543 22 A N 0.008 122.817 122.820 -0.018 0.000 2.308 22 A HA 0.399 4.718 4.320 -0.001 0.000 0.217 22 A C 1.265 178.838 177.584 -0.020 0.000 1.216 22 A CA -0.463 51.564 52.037 -0.017 0.000 0.864 22 A CB 0.020 19.012 19.000 -0.012 0.000 0.902 22 A HN 0.289 nan 8.150 nan 0.000 0.499 23 R N 0.115 120.601 120.500 -0.022 0.000 2.570 23 R HA 0.177 4.516 4.340 -0.001 0.000 0.277 23 R C 0.643 176.920 176.300 -0.039 0.000 1.039 23 R CA 0.124 56.209 56.100 -0.026 0.000 1.065 23 R CB 0.392 30.676 30.300 -0.026 0.000 0.964 23 R HN 0.365 nan 8.270 nan 0.000 0.428 24 R N 1.960 122.436 120.500 -0.040 0.000 2.265 24 R HA 0.183 4.522 4.340 -0.001 0.000 0.194 24 R C 0.107 176.358 176.300 -0.081 0.000 0.931 24 R CA 0.301 56.361 56.100 -0.066 0.000 1.032 24 R CB 0.307 30.579 30.300 -0.046 0.000 0.980 24 R HN 0.379 nan 8.270 nan 0.000 0.497 25 L N 0.466 121.656 121.223 -0.054 0.000 2.325 25 L HA 0.311 4.651 4.340 -0.001 0.000 0.278 25 L C 1.055 177.898 176.870 -0.046 0.000 1.023 25 L CA -0.428 54.382 54.840 -0.050 0.000 0.811 25 L CB 1.949 43.990 42.059 -0.031 0.000 1.249 25 L HN 0.021 nan 8.230 nan 0.000 0.431 26 T N -2.512 112.014 114.554 -0.047 0.000 3.054 26 T HA 0.512 4.862 4.350 -0.001 0.000 0.255 26 T C 0.464 175.147 174.700 -0.029 0.000 1.035 26 T CA 0.118 62.195 62.100 -0.039 0.000 0.941 26 T CB 0.504 69.345 68.868 -0.045 0.000 1.026 26 T HN 0.853 nan 8.240 nan 0.000 0.533 27 G N 0.421 109.206 108.800 -0.025 0.000 2.315 27 G HA2 0.358 4.318 3.960 -0.001 0.000 0.294 27 G HA3 0.358 4.318 3.960 -0.001 0.000 0.294 27 G C -2.108 172.783 174.900 -0.015 0.000 1.300 27 G CA -0.874 44.215 45.100 -0.018 0.000 0.843 27 G HN 0.213 nan 8.290 nan 0.000 0.527 28 D N -0.514 119.880 120.400 -0.011 0.000 2.443 28 D HA 0.353 4.992 4.640 -0.001 0.000 0.239 28 D C 1.118 177.414 176.300 -0.007 0.000 1.136 28 D CA 0.182 54.178 54.000 -0.008 0.000 0.879 28 D CB 0.844 41.641 40.800 -0.006 0.000 1.195 28 D HN 0.210 nan 8.370 nan 0.000 0.443 29 Q N 1.847 121.644 119.800 -0.004 0.000 2.282 29 Q HA 0.032 4.372 4.340 -0.001 0.000 0.206 29 Q C 1.476 177.477 176.000 0.002 0.000 0.878 29 Q CA 0.186 55.989 55.803 -0.001 0.000 0.944 29 Q CB 0.528 29.267 28.738 0.002 0.000 1.100 29 Q HN 0.564 nan 8.270 nan 0.000 0.509 30 T N 1.060 115.614 114.554 0.000 0.000 2.684 30 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 30 T C 1.882 176.582 174.700 -0.000 0.000 1.036 30 T CA 1.595 63.695 62.100 0.001 0.000 1.148 30 T CB -0.043 68.825 68.868 -0.000 0.000 0.863 30 T HN 0.397 nan 8.240 nan 0.000 0.436 31 A N 1.456 124.275 122.820 -0.001 0.000 1.902 31 A HA 0.201 4.521 4.320 -0.001 0.000 0.217 31 A C 2.666 180.249 177.584 -0.000 0.000 1.181 31 A CA 1.778 53.814 52.037 -0.002 0.000 0.623 31 A CB -1.123 17.875 19.000 -0.003 0.000 0.818 31 A HN 0.510 nan 8.150 nan 0.000 0.443 32 A N -0.830 121.992 122.820 0.003 0.000 1.902 32 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 32 A C 2.072 179.664 177.584 0.013 0.000 1.181 32 A CA 1.699 53.741 52.037 0.009 0.000 0.623 32 A CB -0.517 18.489 19.000 0.010 0.000 0.818 32 A HN 0.419 nan 8.150 nan 0.000 0.443 33 L N -0.394 120.835 121.223 0.010 0.000 2.109 33 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 33 L C 2.603 179.472 176.870 -0.001 0.000 1.086 33 L CA 1.428 56.273 54.840 0.009 0.000 0.760 33 L CB -0.526 41.539 42.059 0.010 0.000 0.910 33 L HN 0.315 nan 8.230 nan 0.000 0.437 34 R N -0.224 120.274 120.500 -0.004 0.000 2.097 34 R HA -0.199 4.140 4.340 -0.001 0.000 0.236 34 R C 1.697 177.987 176.300 -0.017 0.000 1.135 34 R CA 1.831 57.925 56.100 -0.011 0.000 0.934 34 R CB -0.787 29.507 30.300 -0.010 0.000 0.846 34 R HN 0.369 nan 8.270 nan 0.000 0.431 35 D N 0.098 120.491 120.400 -0.012 0.000 2.354 35 D HA -0.073 4.566 4.640 -0.001 0.000 0.216 35 D C 1.202 177.488 176.300 -0.023 0.000 0.970 35 D CA 0.990 54.981 54.000 -0.016 0.000 0.905 35 D CB -0.055 40.743 40.800 -0.004 0.000 0.903 35 D HN 0.100 nan 8.370 nan 0.000 0.508 36 S N -0.462 115.227 115.700 -0.018 0.000 2.575 36 S HA 0.157 4.626 4.470 -0.001 0.000 0.215 36 S C 0.756 175.312 174.600 -0.074 0.000 0.966 36 S CA -0.128 58.053 58.200 -0.032 0.000 0.911 36 S CB 0.449 63.657 63.200 0.013 0.000 0.780 36 S HN 0.186 nan 8.310 nan 0.000 0.514 37 L N 1.792 122.974 121.223 -0.069 0.000 2.294 37 L HA 0.561 4.900 4.340 -0.001 0.000 0.283 37 L C -0.168 176.637 176.870 -0.108 0.000 1.015 37 L CA -0.315 54.476 54.840 -0.082 0.000 0.831 37 L CB 1.607 43.635 42.059 -0.052 0.000 1.217 37 L HN 0.005 nan 8.230 nan 0.000 0.420 38 S N 0.999 116.604 115.700 -0.159 0.000 2.547 38 S HA 0.404 4.874 4.470 -0.001 0.000 0.281 38 S C -0.502 173.913 174.600 -0.308 0.000 1.118 38 S CA -0.745 57.341 58.200 -0.190 0.000 0.947 38 S CB 1.486 64.573 63.200 -0.189 0.000 1.053 38 S HN 0.699 nan 8.310 nan 0.000 0.482 39 D N 2.576 122.796 120.400 -0.300 0.000 2.525 39 D HA 0.144 4.783 4.640 -0.001 0.000 0.229 39 D C 0.418 176.507 176.300 -0.352 0.000 1.202 39 D CA -0.415 53.296 54.000 -0.482 0.000 0.828 39 D CB -0.142 40.538 40.800 -0.200 0.000 1.008 39 D HN 0.653 nan 8.370 nan 0.000 0.493 40 K N -0.160 120.088 120.400 -0.254 0.000 2.230 40 K HA 0.345 4.664 4.320 -0.001 0.000 0.253 40 K C -2.504 174.091 176.600 -0.008 0.000 1.008 40 K CA -1.420 54.807 56.287 -0.101 0.000 0.910 40 K CB -0.119 32.332 32.500 -0.082 0.000 0.994 40 K HN -0.187 nan 8.250 nan 0.000 0.495 41 P HA 0.015 nan 4.420 nan 0.000 0.271 41 P C -1.097 176.259 177.300 0.093 0.000 1.216 41 P CA -0.135 63.054 63.100 0.150 0.000 0.776 41 P CB 0.963 32.703 31.700 0.067 0.000 0.881 42 A N 3.271 126.168 122.820 0.128 0.000 2.409 42 A HA 0.124 4.444 4.320 -0.001 0.000 0.262 42 A C 1.418 178.998 177.584 -0.006 0.000 1.113 42 A CA -0.124 51.938 52.037 0.041 0.000 0.790 42 A CB -0.078 18.946 19.000 0.041 0.000 1.046 42 A HN 0.624 nan 8.150 nan 0.000 0.496 43 K N 1.994 122.373 120.400 -0.035 0.000 2.098 43 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 43 K C 0.024 176.552 176.600 -0.119 0.000 1.051 43 K CA 0.918 57.177 56.287 -0.047 0.000 0.957 43 K CB -0.003 32.479 32.500 -0.030 0.000 0.738 43 K HN 0.821 nan 8.250 nan 0.000 0.447 44 N N 0.241 118.820 118.700 -0.202 0.000 2.265 44 N HA 0.346 5.086 4.740 -0.001 0.000 0.300 44 N C -1.089 174.254 175.510 -0.277 0.000 1.148 44 N CA -0.516 52.261 53.050 -0.454 0.000 0.772 44 N CB 2.131 40.059 38.487 -0.930 0.000 1.434 44 N HN 0.003 nan 8.380 nan 0.000 0.481 45 I N 1.238 121.644 120.570 -0.274 0.000 2.545 45 I HA 0.458 4.628 4.170 -0.001 0.000 0.292 45 I C -0.575 175.423 176.117 -0.197 0.000 1.040 45 I CA -0.671 60.553 61.300 -0.126 0.000 1.068 45 I CB 2.167 40.193 38.000 0.044 0.000 1.251 45 I HN 0.266 nan 8.210 nan 0.000 0.424 46 I N 6.560 127.061 120.570 -0.115 0.000 2.411 46 I HA 0.297 4.466 4.170 -0.001 0.000 0.284 46 I C -1.001 175.033 176.117 -0.138 0.000 1.012 46 I CA -0.654 60.572 61.300 -0.125 0.000 1.119 46 I CB 1.869 39.867 38.000 -0.004 0.000 1.261 46 I HN 0.280 nan 8.210 nan 0.000 0.448 47 L N 8.266 129.357 121.223 -0.220 0.000 2.272 47 L HA 0.531 4.871 4.340 -0.001 0.000 0.289 47 L C -1.067 175.693 176.870 -0.182 0.000 1.032 47 L CA -0.173 54.560 54.840 -0.180 0.000 0.810 47 L CB 0.828 42.803 42.059 -0.140 0.000 1.205 47 L HN 0.373 nan 8.230 nan 0.000 0.422 48 L N 6.589 127.705 121.223 -0.179 0.000 2.313 48 L HA 0.511 4.850 4.340 -0.001 0.000 0.283 48 L C -0.559 176.182 176.870 -0.214 0.000 1.013 48 L CA -0.522 54.217 54.840 -0.168 0.000 0.816 48 L CB 1.758 43.729 42.059 -0.146 0.000 1.236 48 L HN 0.490 nan 8.230 nan 0.000 0.419 49 I N 2.445 122.899 120.570 -0.194 0.000 2.389 49 I HA 0.369 4.538 4.170 -0.001 0.000 0.288 49 I C 0.698 176.729 176.117 -0.142 0.000 0.999 49 I CA -0.315 60.858 61.300 -0.211 0.000 1.129 49 I CB 1.759 39.645 38.000 -0.189 0.000 1.288 49 I HN 0.595 nan 8.210 nan 0.000 0.444 50 G N 4.917 113.622 108.800 -0.158 0.000 2.356 50 G HA2 0.148 4.107 3.960 -0.001 0.000 0.312 50 G HA3 0.148 4.107 3.960 -0.001 0.000 0.312 50 G C -0.232 174.588 174.900 -0.133 0.000 1.096 50 G CA -0.314 44.703 45.100 -0.139 0.000 0.950 50 G HN 0.615 nan 8.290 nan 0.000 0.428 51 D N 2.109 122.455 120.400 -0.091 0.000 2.371 51 D HA 0.315 4.954 4.640 -0.001 0.000 0.256 51 D C 1.441 177.663 176.300 -0.129 0.000 1.193 51 D CA 1.281 55.219 54.000 -0.102 0.000 0.881 51 D CB 0.939 41.747 40.800 0.014 0.000 1.143 51 D HN 0.762 nan 8.370 nan 0.000 0.473 52 G N 4.168 112.764 108.800 -0.340 0.000 2.162 52 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 52 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 52 G C 0.708 175.572 174.900 -0.059 0.000 0.976 52 G CA 0.400 45.415 45.100 -0.141 0.000 0.655 52 G HN 0.577 nan 8.290 nan 0.000 0.533 53 M N 2.289 121.817 119.600 -0.120 0.000 3.436 53 M HA 0.441 4.920 4.480 -0.001 0.000 0.240 53 M C 1.177 177.445 176.300 -0.053 0.000 1.469 53 M CA 0.457 55.708 55.300 -0.081 0.000 1.622 53 M CB -0.678 31.855 32.600 -0.113 0.000 1.098 53 M HN 0.283 nan 8.290 nan 0.000 0.568 54 G N 1.459 110.258 108.800 -0.002 0.000 2.651 54 G HA2 0.024 3.984 3.960 -0.001 0.000 0.260 54 G HA3 0.024 3.984 3.960 -0.001 0.000 0.260 54 G C 0.370 175.291 174.900 0.035 0.000 1.216 54 G CA -0.449 44.674 45.100 0.038 0.000 0.913 54 G HN 0.668 nan 8.290 nan 0.000 0.535 55 D N -0.607 119.824 120.400 0.052 0.000 2.182 55 D HA -0.154 4.486 4.640 -0.001 0.000 0.201 55 D C 2.466 178.796 176.300 0.049 0.000 0.986 55 D CA 1.573 55.602 54.000 0.049 0.000 0.847 55 D CB 0.138 40.972 40.800 0.056 0.000 0.942 55 D HN 0.310 nan 8.370 nan 0.000 0.467 56 S N 0.348 116.076 115.700 0.048 0.000 2.368 56 S HA -0.170 4.300 4.470 -0.001 0.000 0.225 56 S C 1.760 176.379 174.600 0.033 0.000 1.030 56 S CA 1.179 59.400 58.200 0.035 0.000 0.999 56 S CB 0.107 63.322 63.200 0.025 0.000 0.844 56 S HN 0.073 nan 8.310 nan 0.000 0.459 57 E N 1.048 121.266 120.200 0.030 0.000 2.106 57 E HA 0.041 4.390 4.350 -0.001 0.000 0.192 57 E C 1.890 178.518 176.600 0.047 0.000 0.984 57 E CA 0.981 57.394 56.400 0.021 0.000 0.806 57 E CB -0.265 29.433 29.700 -0.002 0.000 0.750 57 E HN 0.581 nan 8.360 nan 0.000 0.458 58 I N 0.436 121.038 120.570 0.054 0.000 2.179 58 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 58 I C 2.013 178.238 176.117 0.180 0.000 1.088 58 I CA 1.379 62.747 61.300 0.114 0.000 1.357 58 I CB -0.497 37.554 38.000 0.085 0.000 1.051 58 I HN 0.110 nan 8.210 nan 0.000 0.409 59 T N 0.890 115.509 114.554 0.108 0.000 2.708 59 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 59 T C 2.107 176.861 174.700 0.090 0.000 1.037 59 T CA 1.452 63.603 62.100 0.085 0.000 1.146 59 T CB -0.410 68.491 68.868 0.056 0.000 0.865 59 T HN 0.470 nan 8.240 nan 0.000 0.435 60 A N 1.642 124.516 122.820 0.090 0.000 1.877 60 A HA 0.119 4.438 4.320 -0.001 0.000 0.216 60 A C 2.687 180.369 177.584 0.163 0.000 1.186 60 A CA 1.956 54.053 52.037 0.100 0.000 0.620 60 A CB -1.237 17.802 19.000 0.065 0.000 0.822 60 A HN 0.518 nan 8.150 nan 0.000 0.443 61 A N -0.492 122.444 122.820 0.194 0.000 1.877 61 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 61 A C 2.290 180.063 177.584 0.316 0.000 1.186 61 A CA 1.814 54.032 52.037 0.302 0.000 0.620 61 A CB -0.550 18.635 19.000 0.308 0.000 0.822 61 A HN 0.543 nan 8.150 nan 0.000 0.443 62 R N -0.433 120.152 120.500 0.142 0.000 2.081 62 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 62 R C 1.857 178.074 176.300 -0.138 0.000 1.131 62 R CA 1.772 57.659 56.100 -0.354 0.000 0.960 62 R CB -0.341 29.748 30.300 -0.352 0.000 0.856 62 R HN 0.534 nan 8.270 nan 0.000 0.436 63 N N -0.103 118.598 118.700 0.003 0.000 2.069 63 N HA -0.219 4.521 4.740 -0.001 0.000 0.191 63 N C 1.476 177.019 175.510 0.055 0.000 1.031 63 N CA 1.405 54.469 53.050 0.024 0.000 0.852 63 N CB -0.596 37.928 38.487 0.060 0.000 1.018 63 N HN 0.323 nan 8.380 nan 0.000 0.423 64 Y N 0.856 121.183 120.300 0.045 0.000 2.153 64 Y HA -0.005 4.544 4.550 -0.001 0.000 0.289 64 Y C 2.229 178.185 175.900 0.094 0.000 1.127 64 Y CA 1.890 60.042 58.100 0.086 0.000 1.131 64 Y CB -0.320 38.233 38.460 0.156 0.000 0.995 64 Y HN 0.066 nan 8.280 nan 0.000 0.505 65 A N -0.561 122.413 122.820 0.258 0.000 1.935 65 A HA 0.019 4.338 4.320 -0.001 0.000 0.214 65 A C 1.739 179.341 177.584 0.030 0.000 1.178 65 A CA 1.427 53.621 52.037 0.263 0.000 0.640 65 A CB -0.147 19.127 19.000 0.457 0.000 0.825 65 A HN 0.461 nan 8.150 nan 0.000 0.447 66 E N -1.032 119.111 120.200 -0.095 0.000 2.526 66 E HA 0.335 4.685 4.350 -0.001 0.000 0.208 66 E C 0.684 177.215 176.600 -0.116 0.000 0.997 66 E CA 0.622 56.939 56.400 -0.138 0.000 0.961 66 E CB 0.473 29.996 29.700 -0.295 0.000 1.030 66 E HN 0.709 nan 8.360 nan 0.000 0.483 67 G N 1.088 109.824 108.800 -0.108 0.000 2.712 67 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.686 67 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.686 67 G C 0.816 175.673 174.900 -0.073 0.000 1.321 67 G CA -0.164 44.887 45.100 -0.081 0.000 0.813 67 G HN 0.199 nan 8.290 nan 0.000 0.599 68 A N 0.300 123.093 122.820 -0.045 0.000 1.908 68 A HA 0.247 4.567 4.320 -0.001 0.000 0.218 68 A C 2.646 180.213 177.584 -0.029 0.000 1.181 68 A CA 2.670 54.689 52.037 -0.030 0.000 0.627 68 A CB -0.622 18.369 19.000 -0.015 0.000 0.818 68 A HN 2.414 nan 8.150 nan 0.000 0.445 69 G N -0.942 107.842 108.800 -0.028 0.000 3.233 69 G HA2 0.417 4.376 3.960 -0.001 0.000 0.227 69 G HA3 0.417 4.376 3.960 -0.001 0.000 0.227 69 G C 0.713 175.606 174.900 -0.012 0.000 1.175 69 G CA 0.593 45.683 45.100 -0.018 0.000 0.781 69 G HN 0.735 nan 8.290 nan 0.000 0.542 70 G N -0.394 108.386 108.800 -0.033 0.000 2.516 70 G HA2 0.465 4.424 3.960 -0.001 0.000 0.276 70 G HA3 0.465 4.424 3.960 -0.001 0.000 0.276 70 G C -1.081 173.845 174.900 0.043 0.000 1.390 70 G CA -0.637 44.449 45.100 -0.023 0.000 1.050 70 G HN 0.288 nan 8.290 nan 0.000 0.519 71 F N -1.351 118.489 119.950 -0.183 0.000 2.623 71 F HA 0.528 5.054 4.527 -0.001 0.000 0.323 71 F C -1.839 173.903 175.800 -0.095 0.000 1.158 71 F CA -1.644 56.283 58.000 -0.122 0.000 1.030 71 F CB 1.369 40.342 39.000 -0.046 0.000 1.280 71 F HN 0.258 nan 8.300 nan 0.000 0.474 72 F N 6.325 125.932 119.950 -0.571 0.000 2.404 72 F HA 0.369 4.895 4.527 -0.001 0.000 0.359 72 F C 1.347 176.584 175.800 -0.939 0.000 1.134 72 F CA -0.404 57.277 58.000 -0.532 0.000 1.160 72 F CB 1.233 40.031 39.000 -0.336 0.000 1.186 72 F HN 0.538 nan 8.300 nan 0.000 0.526 73 K N 1.792 121.959 120.400 -0.388 0.000 2.360 73 K HA -0.073 4.247 4.320 -0.001 0.000 0.201 73 K C 1.848 178.325 176.600 -0.206 0.000 1.046 73 K CA 0.974 57.086 56.287 -0.291 0.000 0.945 73 K CB 0.077 32.571 32.500 -0.009 0.000 0.750 73 K HN 0.849 nan 8.250 nan 0.000 0.464 74 G N 1.041 109.724 108.800 -0.194 0.000 2.765 74 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.218 74 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.218 74 G C 1.376 176.160 174.900 -0.194 0.000 1.271 74 G CA -0.220 44.777 45.100 -0.173 0.000 0.865 74 G HN 0.010 nan 8.290 nan 0.000 0.604 75 I N 1.588 122.019 120.570 -0.231 0.000 2.151 75 I HA -0.180 3.989 4.170 -0.001 0.000 0.243 75 I C 1.740 177.788 176.117 -0.115 0.000 1.080 75 I CA 1.473 62.654 61.300 -0.197 0.000 1.339 75 I CB -0.089 37.733 38.000 -0.297 0.000 1.039 75 I HN 0.090 nan 8.210 nan 0.000 0.409 76 D N 0.577 120.887 120.400 -0.149 0.000 2.349 76 D HA 0.058 4.697 4.640 -0.001 0.000 0.224 76 D C 1.826 178.145 176.300 0.033 0.000 1.029 76 D CA 0.718 54.666 54.000 -0.087 0.000 0.879 76 D CB 0.213 40.922 40.800 -0.152 0.000 0.906 76 D HN 0.340 nan 8.370 nan 0.000 0.528 77 A N 0.048 122.833 122.820 -0.057 0.000 2.218 77 A HA 0.118 4.438 4.320 -0.001 0.000 0.209 77 A C 0.806 178.432 177.584 0.071 0.000 1.168 77 A CA -0.051 52.060 52.037 0.124 0.000 0.804 77 A CB -0.072 18.950 19.000 0.037 0.000 0.834 77 A HN 0.079 nan 8.150 nan 0.000 0.482 78 L N 0.945 122.190 121.223 0.037 0.000 2.319 78 L HA 0.257 4.596 4.340 -0.001 0.000 0.280 78 L C -1.121 175.803 176.870 0.090 0.000 1.099 78 L CA -1.266 53.609 54.840 0.058 0.000 0.828 78 L CB 0.781 42.865 42.059 0.042 0.000 1.150 78 L HN 0.081 nan 8.230 nan 0.000 0.442 79 P HA -0.067 nan 4.420 nan 0.000 0.222 79 P C 0.058 177.401 177.300 0.072 0.000 1.153 79 P CA 0.950 64.111 63.100 0.102 0.000 0.798 79 P CB 0.461 32.236 31.700 0.125 0.000 0.796 80 L N 0.698 121.960 121.223 0.065 0.000 2.298 80 L HA 0.402 4.741 4.340 -0.001 0.000 0.284 80 L C 0.239 177.123 176.870 0.024 0.000 1.013 80 L CA -0.352 54.511 54.840 0.039 0.000 0.824 80 L CB 1.733 43.810 42.059 0.029 0.000 1.221 80 L HN -0.105 nan 8.230 nan 0.000 0.418 81 T N -0.387 114.179 114.554 0.020 0.000 2.900 81 T HA 0.923 5.272 4.350 -0.001 0.000 0.295 81 T C -0.132 174.575 174.700 0.011 0.000 1.044 81 T CA -0.640 61.465 62.100 0.008 0.000 0.995 81 T CB 2.419 71.298 68.868 0.018 0.000 1.072 81 T HN 0.653 nan 8.240 nan 0.000 0.473 82 G N 0.506 109.305 108.800 -0.001 0.000 2.782 82 G HA2 0.617 4.576 3.960 -0.001 0.000 0.304 82 G HA3 0.617 4.576 3.960 -0.001 0.000 0.304 82 G C -2.051 172.862 174.900 0.022 0.000 1.315 82 G CA -0.935 44.178 45.100 0.021 0.000 0.791 82 G HN 0.714 nan 8.290 nan 0.000 0.519 83 Q N -0.435 119.406 119.800 0.067 0.000 2.337 83 Q HA 0.587 4.926 4.340 -0.001 0.000 0.270 83 Q C -1.292 174.836 176.000 0.215 0.000 1.043 83 Q CA -0.783 55.087 55.803 0.113 0.000 0.794 83 Q CB 2.429 31.233 28.738 0.112 0.000 1.281 83 Q HN 0.694 nan 8.270 nan 0.000 0.446 84 Y N -1.175 119.183 120.300 0.097 0.000 2.598 84 Y HA 0.871 5.420 4.550 -0.001 0.000 0.340 84 Y C -0.629 175.350 175.900 0.132 0.000 1.038 84 Y CA -1.871 56.296 58.100 0.111 0.000 1.100 84 Y CB 0.660 39.184 38.460 0.108 0.000 1.281 84 Y HN 0.553 nan 8.280 nan 0.000 0.488 85 T N -0.130 114.468 114.554 0.073 0.000 2.859 85 T HA 0.478 4.827 4.350 -0.001 0.000 0.281 85 T C -0.650 173.878 174.700 -0.287 0.000 1.005 85 T CA -0.337 61.715 62.100 -0.080 0.000 1.025 85 T CB 0.774 69.701 68.868 0.098 0.000 0.977 85 T HN 0.956 nan 8.240 nan 0.000 0.458 86 H N -0.359 118.644 119.070 -0.112 0.000 2.767 86 H HA 0.291 4.846 4.556 -0.001 0.000 0.260 86 H C -0.146 175.121 175.328 -0.101 0.000 1.172 86 H CA -1.162 54.770 56.048 -0.194 0.000 1.048 86 H CB -1.165 28.544 29.762 -0.089 0.000 1.697 86 H HN 0.737 nan 8.280 nan 0.000 0.606 87 Y N 0.819 121.071 120.300 -0.080 0.000 2.805 87 Y HA 0.426 4.975 4.550 -0.001 0.000 0.337 87 Y C 0.422 176.311 175.900 -0.018 0.000 1.252 87 Y CA -0.669 57.416 58.100 -0.024 0.000 1.515 87 Y CB 0.351 38.786 38.460 -0.042 0.000 1.305 87 Y HN 0.317 nan 8.280 nan 0.000 0.600 88 A N 4.653 127.539 122.820 0.111 0.000 2.517 88 A HA 0.835 5.154 4.320 -0.001 0.000 0.280 88 A C -0.817 176.818 177.584 0.085 0.000 1.353 88 A CA -1.115 50.942 52.037 0.034 0.000 0.907 88 A CB 0.545 19.561 19.000 0.028 0.000 1.495 88 A HN 0.834 nan 8.150 nan 0.000 0.506 89 L N 0.353 121.601 121.223 0.042 0.000 2.370 89 L HA 0.375 4.715 4.340 -0.001 0.000 0.266 89 L C -0.005 176.881 176.870 0.027 0.000 1.002 89 L CA -0.883 53.974 54.840 0.029 0.000 0.818 89 L CB 1.664 43.741 42.059 0.030 0.000 1.325 89 L HN 0.786 nan 8.230 nan 0.000 0.418 90 N N 1.926 120.618 118.700 -0.014 0.000 2.520 90 N HA 0.005 4.745 4.740 -0.001 0.000 0.273 90 N C 0.508 176.007 175.510 -0.018 0.000 1.155 90 N CA 0.121 53.162 53.050 -0.014 0.000 0.967 90 N CB 1.539 40.002 38.487 -0.039 0.000 1.092 90 N HN 0.675 nan 8.380 nan 0.000 0.457 91 K N 3.512 123.883 120.400 -0.048 0.000 2.148 91 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 91 K C 1.266 177.783 176.600 -0.139 0.000 1.050 91 K CA 1.207 57.404 56.287 -0.151 0.000 0.942 91 K CB 0.228 32.438 32.500 -0.484 0.000 0.724 91 K HN 0.507 nan 8.250 nan 0.000 0.446 92 K N -0.538 119.800 120.400 -0.104 0.000 2.076 92 K HA -0.051 4.269 4.320 -0.001 0.000 0.204 92 K C 2.062 178.640 176.600 -0.036 0.000 1.051 92 K CA 1.724 57.970 56.287 -0.069 0.000 0.949 92 K CB 0.131 32.595 32.500 -0.059 0.000 0.726 92 K HN 0.325 nan 8.250 nan 0.000 0.443 93 T N -3.499 111.035 114.554 -0.033 0.000 3.037 93 T HA 0.156 4.505 4.350 -0.001 0.000 0.252 93 T C 1.565 176.258 174.700 -0.013 0.000 1.073 93 T CA 0.533 62.622 62.100 -0.018 0.000 1.091 93 T CB 0.405 69.261 68.868 -0.020 0.000 0.935 93 T HN 0.301 nan 8.240 nan 0.000 0.488 94 G N 1.803 110.589 108.800 -0.024 0.000 2.168 94 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.263 94 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.263 94 G C 0.054 174.945 174.900 -0.014 0.000 0.977 94 G CA 0.585 45.675 45.100 -0.018 0.000 0.659 94 G HN 0.695 nan 8.290 nan 0.000 0.533 95 K N 0.721 121.102 120.400 -0.032 0.000 2.107 95 K HA 0.458 4.777 4.320 -0.001 0.000 0.251 95 K C -2.307 174.226 176.600 -0.112 0.000 1.012 95 K CA -1.854 54.398 56.287 -0.059 0.000 0.920 95 K CB 0.544 33.010 32.500 -0.057 0.000 1.033 95 K HN 0.003 nan 8.250 nan 0.000 0.478 96 P HA -0.051 nan 4.420 nan 0.000 0.269 96 P C -1.123 175.852 177.300 -0.541 0.000 1.209 96 P CA 0.179 63.064 63.100 -0.358 0.000 0.776 96 P CB 0.449 31.753 31.700 -0.661 0.000 0.876 97 D N 1.470 121.660 120.400 -0.351 0.000 2.440 97 D HA 0.153 4.793 4.640 -0.001 0.000 0.239 97 D C -0.114 176.073 176.300 -0.188 0.000 1.084 97 D CA -0.496 53.340 54.000 -0.273 0.000 0.843 97 D CB 0.482 41.238 40.800 -0.073 0.000 1.097 97 D HN 0.233 nan 8.370 nan 0.000 0.531 98 Y N 1.722 122.065 120.300 0.071 0.000 2.561 98 Y HA 0.117 4.666 4.550 -0.001 0.000 0.291 98 Y C 0.772 176.737 175.900 0.108 0.000 1.141 98 Y CA 0.202 58.346 58.100 0.073 0.000 1.303 98 Y CB 0.447 38.919 38.460 0.020 0.000 1.015 98 Y HN 0.157 nan 8.280 nan 0.000 0.547 99 V N 0.293 120.325 119.914 0.197 0.000 2.349 99 V HA 0.197 4.316 4.120 -0.001 0.000 0.284 99 V C 0.231 176.411 176.094 0.143 0.000 1.014 99 V CA -1.026 61.383 62.300 0.182 0.000 0.826 99 V CB 1.233 33.139 31.823 0.139 0.000 1.009 99 V HN 0.032 nan 8.190 nan 0.000 0.431 100 T N 3.403 118.070 114.554 0.187 0.000 2.868 100 T HA 0.259 4.609 4.350 -0.001 0.000 0.292 100 T C 0.029 174.812 174.700 0.138 0.000 1.028 100 T CA -0.387 61.799 62.100 0.143 0.000 1.059 100 T CB 0.769 69.741 68.868 0.173 0.000 0.991 100 T HN 0.929 nan 8.240 nan 0.000 0.531 101 D N 1.429 121.903 120.400 0.123 0.000 2.511 101 D HA 0.280 4.919 4.640 -0.001 0.000 0.276 101 D C 1.040 177.471 176.300 0.217 0.000 1.220 101 D CA -0.581 53.534 54.000 0.192 0.000 1.077 101 D CB 0.259 41.114 40.800 0.092 0.000 1.126 101 D HN 0.409 nan 8.370 nan 0.000 0.583 102 S N -0.939 114.926 115.700 0.276 0.000 2.428 102 S HA 0.050 4.519 4.470 -0.001 0.000 0.230 102 S C 1.785 176.419 174.600 0.057 0.000 1.014 102 S CA 0.725 59.064 58.200 0.231 0.000 0.957 102 S CB -0.292 63.064 63.200 0.261 0.000 0.784 102 S HN 0.633 nan 8.310 nan 0.000 0.499 103 A N 1.785 124.613 122.820 0.013 0.000 1.855 103 A HA 0.308 4.627 4.320 -0.001 0.000 0.213 103 A C 2.356 179.837 177.584 -0.172 0.000 1.195 103 A CA 1.344 53.329 52.037 -0.087 0.000 0.610 103 A CB -1.132 17.823 19.000 -0.076 0.000 0.837 103 A HN 0.480 nan 8.150 nan 0.000 0.444 104 A N 0.463 123.199 122.820 -0.140 0.000 1.902 104 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 104 A C 2.521 179.994 177.584 -0.184 0.000 1.181 104 A CA 2.409 54.340 52.037 -0.176 0.000 0.623 104 A CB -1.014 17.916 19.000 -0.117 0.000 0.818 104 A HN 0.895 nan 8.150 nan 0.000 0.443 105 S N 0.554 116.187 115.700 -0.113 0.000 2.348 105 S HA -0.048 4.422 4.470 -0.001 0.000 0.221 105 S C 2.184 176.502 174.600 -0.469 0.000 1.033 105 S CA 1.488 59.631 58.200 -0.094 0.000 1.010 105 S CB -1.004 62.270 63.200 0.124 0.000 0.891 105 S HN 0.986 nan 8.310 nan 0.000 0.442 106 A N 1.748 124.106 122.820 -0.770 0.000 1.940 106 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 106 A C 2.416 179.307 177.584 -1.155 0.000 1.176 106 A CA 2.201 53.248 52.037 -1.650 0.000 0.631 106 A CB -1.765 16.766 19.000 -0.782 0.000 0.814 106 A HN 0.588 nan 8.150 nan 0.000 0.446 107 T N 0.187 114.377 114.554 -0.608 0.000 2.788 107 T HA -0.036 4.313 4.350 -0.001 0.000 0.268 107 T C 2.209 176.669 174.700 -0.399 0.000 1.044 107 T CA 1.552 63.396 62.100 -0.426 0.000 1.139 107 T CB -0.445 68.243 68.868 -0.301 0.000 0.867 107 T HN 0.630 nan 8.240 nan 0.000 0.454 108 A N 1.510 124.116 122.820 -0.357 0.000 1.865 108 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 108 A C 2.146 179.682 177.584 -0.080 0.000 1.191 108 A CA 1.928 53.837 52.037 -0.213 0.000 0.623 108 A CB -1.130 17.782 19.000 -0.146 0.000 0.826 108 A HN 0.868 nan 8.150 nan 0.000 0.444 109 W N 0.790 122.103 121.300 0.021 0.000 2.678 109 W HA 0.079 4.739 4.660 -0.001 0.000 0.256 109 W C 1.812 178.445 176.519 0.191 0.000 1.280 109 W CA 1.195 58.617 57.345 0.129 0.000 1.345 109 W CB -0.823 28.736 29.460 0.165 0.000 1.118 109 W HN 0.349 nan 8.180 nan 0.000 0.629 110 S N -0.438 115.205 115.700 -0.095 0.000 2.492 110 S HA 0.023 4.493 4.470 -0.001 0.000 0.218 110 S C 1.558 176.153 174.600 -0.009 0.000 1.016 110 S CA 0.905 59.126 58.200 0.034 0.000 0.916 110 S CB -0.780 62.302 63.200 -0.196 0.000 0.791 110 S HN 0.351 nan 8.310 nan 0.000 0.513 111 T N -3.836 110.495 114.554 -0.372 0.000 2.958 111 T HA 0.504 4.853 4.350 -0.001 0.000 0.256 111 T C 1.558 175.297 174.700 -1.601 0.000 0.983 111 T CA 0.804 62.425 62.100 -0.798 0.000 0.924 111 T CB 0.031 68.667 68.868 -0.386 0.000 1.136 111 T HN 1.239 nan 8.240 nan 0.000 0.506 112 G N 0.822 108.984 108.800 -1.063 0.000 2.148 112 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.254 112 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.254 112 G C 0.027 174.757 174.900 -0.283 0.000 0.981 112 G CA 0.165 44.871 45.100 -0.657 0.000 0.670 112 G HN 1.119 nan 8.290 nan 0.000 0.528 113 V N 0.731 120.428 119.914 -0.362 0.000 2.540 113 V HA 0.642 4.762 4.120 -0.001 0.000 0.302 113 V C 0.382 176.351 176.094 -0.209 0.000 1.035 113 V CA -1.335 60.801 62.300 -0.273 0.000 0.873 113 V CB 1.509 33.070 31.823 -0.437 0.000 0.992 113 V HN 0.211 nan 8.190 nan 0.000 0.428 114 K N 3.064 123.372 120.400 -0.154 0.000 2.336 114 K HA 0.365 4.684 4.320 -0.001 0.000 0.262 114 K C 0.018 176.544 176.600 -0.124 0.000 0.992 114 K CA 0.233 56.432 56.287 -0.146 0.000 0.927 114 K CB 1.151 33.583 32.500 -0.113 0.000 0.956 114 K HN 0.880 nan 8.250 nan 0.000 0.495 115 T N -0.051 114.432 114.554 -0.118 0.000 2.665 115 T HA 0.424 4.773 4.350 -0.001 0.000 0.303 115 T C -1.581 173.079 174.700 -0.066 0.000 1.334 115 T CA -0.763 61.272 62.100 -0.108 0.000 1.011 115 T CB 0.304 69.042 68.868 -0.217 0.000 1.573 115 T HN 0.415 nan 8.240 nan 0.000 0.492 116 Y N 0.834 121.096 120.300 -0.063 0.000 2.335 116 Y HA 0.713 5.262 4.550 -0.001 0.000 0.323 116 Y C 0.411 176.290 175.900 -0.036 0.000 1.224 116 Y CA -1.347 56.723 58.100 -0.049 0.000 1.241 116 Y CB 0.098 38.528 38.460 -0.050 0.000 1.235 116 Y HN 0.357 nan 8.280 nan 0.000 0.492 117 N N 1.247 120.018 118.700 0.118 0.000 2.411 117 N HA 0.265 5.004 4.740 -0.001 0.000 0.261 117 N C 1.039 176.578 175.510 0.050 0.000 1.248 117 N CA 1.431 54.508 53.050 0.045 0.000 0.885 117 N CB 0.822 39.345 38.487 0.061 0.000 1.062 117 N HN 1.108 nan 8.380 nan 0.000 0.471 118 G N 0.080 108.849 108.800 -0.050 0.000 2.194 118 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.236 118 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.236 118 G C 0.190 174.991 174.900 -0.165 0.000 0.987 118 G CA 0.160 45.237 45.100 -0.039 0.000 0.635 118 G HN 0.894 nan 8.290 nan 0.000 0.520 119 A N 0.340 122.869 122.820 -0.484 0.000 2.363 119 A HA 0.760 5.079 4.320 -0.001 0.000 0.270 119 A C 0.099 177.488 177.584 -0.326 0.000 1.121 119 A CA 0.028 51.690 52.037 -0.625 0.000 0.800 119 A CB 0.521 18.770 19.000 -1.252 0.000 1.052 119 A HN 0.842 nan 8.150 nan 0.000 0.493 120 L N 2.539 123.638 121.223 -0.207 0.000 2.345 120 L HA 0.519 4.858 4.340 -0.001 0.000 0.274 120 L C 1.125 177.921 176.870 -0.123 0.000 0.999 120 L CA 0.160 54.900 54.840 -0.167 0.000 0.849 120 L CB 1.493 43.474 42.059 -0.130 0.000 1.220 120 L HN 1.208 nan 8.230 nan 0.000 0.422 121 G N 2.751 111.480 108.800 -0.118 0.000 2.153 121 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.252 121 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.252 121 G C -0.036 174.963 174.900 0.164 0.000 0.994 121 G CA 0.443 45.560 45.100 0.028 0.000 0.698 121 G HN 0.636 nan 8.290 nan 0.000 0.521 122 V N -2.547 117.389 119.914 0.037 0.000 3.074 122 V HA 0.917 5.036 4.120 -0.001 0.000 0.314 122 V C 0.129 176.257 176.094 0.057 0.000 1.117 122 V CA -0.434 61.908 62.300 0.070 0.000 1.014 122 V CB 2.129 33.986 31.823 0.057 0.000 1.057 122 V HN 0.403 nan 8.190 nan 0.000 0.438 123 D N 1.391 121.887 120.400 0.160 0.000 2.539 123 D HA 0.286 4.925 4.640 -0.001 0.000 0.276 123 D C 1.278 177.644 176.300 0.111 0.000 1.206 123 D CA -0.266 53.801 54.000 0.113 0.000 1.081 123 D CB 0.771 41.700 40.800 0.214 0.000 1.142 123 D HN 0.816 nan 8.370 nan 0.000 0.595 124 I N -2.741 117.819 120.570 -0.015 0.000 2.756 124 I HA -0.120 4.049 4.170 -0.001 0.000 0.262 124 I C 0.772 176.800 176.117 -0.148 0.000 1.225 124 I CA 0.910 62.201 61.300 -0.014 0.000 1.472 124 I CB -0.495 37.409 38.000 -0.160 0.000 1.094 124 I HN 0.221 nan 8.210 nan 0.000 0.454 125 H N 1.840 120.982 119.070 0.119 0.000 2.539 125 H HA 0.225 4.781 4.556 -0.001 0.000 0.269 125 H C 0.187 175.553 175.328 0.064 0.000 0.980 125 H CA 0.354 56.440 56.048 0.064 0.000 1.152 125 H CB -0.061 29.730 29.762 0.049 0.000 1.407 125 H HN 0.550 nan 8.280 nan 0.000 0.564 126 E N 0.209 120.516 120.200 0.180 0.000 2.868 126 E HA -0.193 4.157 4.350 -0.001 0.000 0.278 126 E C 0.250 176.895 176.600 0.076 0.000 1.009 126 E CA 0.362 56.850 56.400 0.146 0.000 0.856 126 E CB -1.042 28.728 29.700 0.116 0.000 1.428 126 E HN 0.368 nan 8.360 nan 0.000 0.423 127 K N 1.734 122.170 120.400 0.060 0.000 2.201 127 K HA 0.154 4.473 4.320 -0.001 0.000 0.278 127 K C -0.418 176.051 176.600 -0.219 0.000 1.027 127 K CA -0.618 55.619 56.287 -0.083 0.000 0.909 127 K CB 0.757 33.200 32.500 -0.094 0.000 1.062 127 K HN -0.143 nan 8.250 nan 0.000 0.465 128 D N 3.038 123.284 120.400 -0.257 0.000 2.443 128 D HA 0.056 4.695 4.640 -0.001 0.000 0.239 128 D C -0.312 175.672 176.300 -0.527 0.000 1.136 128 D CA 0.624 54.435 54.000 -0.314 0.000 0.879 128 D CB 0.403 40.971 40.800 -0.386 0.000 1.195 128 D HN 0.409 nan 8.370 nan 0.000 0.443 129 H N 0.865 119.851 119.070 -0.140 0.000 2.717 129 H HA 0.331 4.886 4.556 -0.001 0.000 0.366 129 H C -2.269 173.007 175.328 -0.086 0.000 1.132 129 H CA -1.697 54.279 56.048 -0.120 0.000 1.180 129 H CB 1.788 31.481 29.762 -0.115 0.000 1.678 129 H HN 0.086 nan 8.280 nan 0.000 0.537 130 P HA -0.013 nan 4.420 nan 0.000 0.268 130 P C 0.191 177.563 177.300 0.121 0.000 1.205 130 P CA 0.010 63.161 63.100 0.085 0.000 0.771 130 P CB 0.559 32.301 31.700 0.071 0.000 0.858 131 T N -0.368 114.276 114.554 0.150 0.000 2.934 131 T HA 0.265 4.614 4.350 -0.001 0.000 0.283 131 T C 1.127 175.879 174.700 0.088 0.000 1.005 131 T CA -0.599 61.562 62.100 0.101 0.000 1.041 131 T CB 0.517 69.402 68.868 0.028 0.000 1.042 131 T HN 0.149 nan 8.240 nan 0.000 0.505 132 I N 1.461 122.072 120.570 0.068 0.000 2.264 132 I HA -0.057 4.113 4.170 -0.001 0.000 0.248 132 I C 2.126 177.994 176.117 -0.415 0.000 1.111 132 I CA 1.263 62.436 61.300 -0.212 0.000 1.382 132 I CB -0.473 37.308 38.000 -0.364 0.000 1.060 132 I HN 0.802 nan 8.210 nan 0.000 0.418 133 L N -0.061 120.932 121.223 -0.384 0.000 2.093 133 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 133 L C 2.344 179.180 176.870 -0.057 0.000 1.085 133 L CA 1.614 56.317 54.840 -0.229 0.000 0.755 133 L CB -0.432 41.620 42.059 -0.013 0.000 0.904 133 L HN 0.273 nan 8.230 nan 0.000 0.435 134 E N -0.522 119.667 120.200 -0.019 0.000 2.072 134 E HA -0.237 4.113 4.350 -0.001 0.000 0.191 134 E C 2.179 178.786 176.600 0.011 0.000 0.985 134 E CA 1.633 58.050 56.400 0.028 0.000 0.801 134 E CB -0.139 29.604 29.700 0.071 0.000 0.750 134 E HN 0.547 nan 8.360 nan 0.000 0.452 135 M N 0.501 120.093 119.600 -0.014 0.000 2.099 135 M HA -0.115 4.364 4.480 -0.001 0.000 0.262 135 M C 2.500 178.781 176.300 -0.032 0.000 1.067 135 M CA 1.398 56.686 55.300 -0.020 0.000 1.124 135 M CB -0.228 32.350 32.600 -0.036 0.000 1.353 135 M HN 0.120 nan 8.290 nan 0.000 0.410 136 A N 0.907 123.689 122.820 -0.063 0.000 1.859 136 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 136 A C 2.131 179.734 177.584 0.032 0.000 1.198 136 A CA 2.448 54.477 52.037 -0.013 0.000 0.629 136 A CB -0.868 18.144 19.000 0.019 0.000 0.830 136 A HN 0.494 nan 8.150 nan 0.000 0.446 137 K N -0.388 120.036 120.400 0.040 0.000 2.063 137 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 137 K C 2.094 178.716 176.600 0.036 0.000 1.048 137 K CA 1.494 57.812 56.287 0.051 0.000 0.928 137 K CB -0.421 32.111 32.500 0.054 0.000 0.713 137 K HN 0.350 nan 8.250 nan 0.000 0.442 138 A N 0.849 123.685 122.820 0.027 0.000 1.978 138 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 138 A C 2.179 179.775 177.584 0.020 0.000 1.170 138 A CA 1.881 53.931 52.037 0.023 0.000 0.636 138 A CB -0.734 18.278 19.000 0.020 0.000 0.810 138 A HN 0.508 nan 8.150 nan 0.000 0.448 139 A N -2.042 120.789 122.820 0.018 0.000 2.259 139 A HA 0.426 4.746 4.320 -0.001 0.000 0.208 139 A C 1.722 179.322 177.584 0.026 0.000 1.201 139 A CA 1.121 53.168 52.037 0.017 0.000 0.824 139 A CB -0.926 18.079 19.000 0.008 0.000 0.838 139 A HN 1.893 nan 8.150 nan 0.000 0.485 140 G N -1.790 107.030 108.800 0.033 0.000 2.175 140 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.244 140 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.244 140 G C -0.080 174.854 174.900 0.056 0.000 0.982 140 G CA 0.171 45.295 45.100 0.039 0.000 0.641 140 G HN 0.336 nan 8.290 nan 0.000 0.527 141 L N 1.377 122.640 121.223 0.068 0.000 2.417 141 L HA 0.701 5.040 4.340 -0.001 0.000 0.268 141 L C 1.216 178.163 176.870 0.128 0.000 1.158 141 L CA 0.472 55.375 54.840 0.105 0.000 0.819 141 L CB 0.848 42.975 42.059 0.114 0.000 1.112 141 L HN 0.521 nan 8.230 nan 0.000 0.458 142 A N 1.546 124.466 122.820 0.167 0.000 2.407 142 A HA 0.584 4.904 4.320 -0.001 0.000 0.248 142 A C 0.087 177.801 177.584 0.217 0.000 1.082 142 A CA -0.039 52.091 52.037 0.154 0.000 0.785 142 A CB -0.088 18.984 19.000 0.121 0.000 1.020 142 A HN 0.763 nan 8.150 nan 0.000 0.489 143 T N -0.696 113.956 114.554 0.163 0.000 2.886 143 T HA 0.726 5.076 4.350 -0.001 0.000 0.292 143 T C -0.236 174.549 174.700 0.142 0.000 1.012 143 T CA -0.020 62.215 62.100 0.225 0.000 0.982 143 T CB 1.819 70.818 68.868 0.218 0.000 1.018 143 T HN 1.430 nan 8.240 nan 0.000 0.451 144 G N 1.165 110.055 108.800 0.149 0.000 2.591 144 G HA2 0.579 4.538 3.960 -0.001 0.000 0.306 144 G HA3 0.579 4.538 3.960 -0.001 0.000 0.306 144 G C -1.548 173.398 174.900 0.077 0.000 1.334 144 G CA -0.778 44.353 45.100 0.051 0.000 0.981 144 G HN 0.735 nan 8.290 nan 0.000 0.491 145 N N 0.976 119.717 118.700 0.069 0.000 2.549 145 N HA 0.520 5.259 4.740 -0.001 0.000 0.281 145 N C -1.318 174.223 175.510 0.051 0.000 1.084 145 N CA -0.255 52.847 53.050 0.086 0.000 0.862 145 N CB 2.026 40.580 38.487 0.112 0.000 1.333 145 N HN 0.261 nan 8.380 nan 0.000 0.523 146 V N 1.301 121.236 119.914 0.036 0.000 2.709 146 V HA 0.750 4.869 4.120 -0.001 0.000 0.308 146 V C -0.339 175.774 176.094 0.032 0.000 1.062 146 V CA -0.633 61.684 62.300 0.028 0.000 0.901 146 V CB 1.698 33.516 31.823 -0.008 0.000 1.003 146 V HN 0.642 nan 8.190 nan 0.000 0.425 147 S N 1.423 117.149 115.700 0.044 0.000 2.550 147 S HA 0.446 4.916 4.470 -0.001 0.000 0.270 147 S C 0.664 175.291 174.600 0.045 0.000 1.145 147 S CA 0.232 58.456 58.200 0.040 0.000 0.852 147 S CB 2.176 65.406 63.200 0.051 0.000 1.119 147 S HN 1.017 nan 8.310 nan 0.000 0.465 148 T N 0.666 115.236 114.554 0.026 0.000 3.100 148 T HA 0.473 4.822 4.350 -0.001 0.000 0.253 148 T C 0.797 175.525 174.700 0.047 0.000 1.118 148 T CA 0.464 62.580 62.100 0.027 0.000 1.058 148 T CB -0.118 68.747 68.868 -0.006 0.000 0.953 148 T HN 0.775 nan 8.240 nan 0.000 0.515 149 A N 1.304 124.155 122.820 0.053 0.000 2.246 149 A HA 0.507 4.827 4.320 -0.001 0.000 0.291 149 A C 0.089 177.707 177.584 0.056 0.000 1.103 149 A CA -0.833 51.240 52.037 0.061 0.000 0.844 149 A CB 0.259 19.300 19.000 0.069 0.000 1.136 149 A HN 0.522 nan 8.150 nan 0.000 0.500 150 E N -0.268 119.965 120.200 0.055 0.000 2.568 150 E HA -0.031 4.318 4.350 -0.001 0.000 0.262 150 E C 0.439 177.016 176.600 -0.038 0.000 0.961 150 E CA 0.065 56.476 56.400 0.017 0.000 0.945 150 E CB 0.211 29.920 29.700 0.015 0.000 0.924 150 E HN 0.527 nan 8.360 nan 0.000 0.467 151 L N 2.671 123.870 121.223 -0.040 0.000 2.275 151 L HA -0.214 4.126 4.340 -0.001 0.000 0.215 151 L C 1.853 178.627 176.870 -0.160 0.000 1.119 151 L CA 0.981 55.791 54.840 -0.050 0.000 0.790 151 L CB -0.164 41.902 42.059 0.011 0.000 0.919 151 L HN 0.516 nan 8.230 nan 0.000 0.443 152 Q N -0.776 118.814 119.800 -0.350 0.000 2.435 152 Q HA -0.035 4.305 4.340 -0.001 0.000 0.207 152 Q C 0.524 176.186 176.000 -0.564 0.000 0.956 152 Q CA 0.308 55.723 55.803 -0.647 0.000 0.917 152 Q CB -0.306 27.624 28.738 -1.346 0.000 0.997 152 Q HN 0.280 nan 8.270 nan 0.000 0.497 153 D N -0.561 119.668 120.400 -0.285 0.000 2.362 153 D HA 0.094 4.733 4.640 -0.001 0.000 0.238 153 D C 0.901 177.201 176.300 -0.001 0.000 1.212 153 D CA 0.580 54.571 54.000 -0.015 0.000 0.902 153 D CB 0.746 41.585 40.800 0.066 0.000 1.180 153 D HN 0.119 nan 8.370 nan 0.000 0.445 154 A N 1.470 124.327 122.820 0.061 0.000 1.933 154 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 154 A C 2.105 179.688 177.584 -0.001 0.000 1.175 154 A CA 2.075 54.126 52.037 0.024 0.000 0.628 154 A CB -0.689 18.338 19.000 0.044 0.000 0.814 154 A HN 0.667 nan 8.150 nan 0.000 0.444 155 T N 0.478 115.066 114.554 0.056 0.000 2.668 155 T HA -0.061 4.289 4.350 -0.001 0.000 0.262 155 T C -0.191 174.567 174.700 0.097 0.000 1.045 155 T CA 1.556 63.720 62.100 0.106 0.000 1.152 155 T CB -1.108 67.876 68.868 0.194 0.000 0.864 155 T HN 0.476 nan 8.240 nan 0.000 0.419 156 P HA 0.056 nan 4.420 nan 0.000 0.217 156 P C 1.388 178.693 177.300 0.008 0.000 1.151 156 P CA 1.161 64.298 63.100 0.061 0.000 0.828 156 P CB -0.166 31.556 31.700 0.037 0.000 0.788 157 A N 0.723 123.518 122.820 -0.043 0.000 1.969 157 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 157 A C 2.462 179.973 177.584 -0.122 0.000 1.169 157 A CA 1.761 53.742 52.037 -0.093 0.000 0.635 157 A CB -1.467 17.461 19.000 -0.119 0.000 0.810 157 A HN 0.213 nan 8.150 nan 0.000 0.445 158 A N -0.293 122.454 122.820 -0.123 0.000 2.024 158 A HA -0.025 4.294 4.320 -0.001 0.000 0.220 158 A C 2.009 179.489 177.584 -0.173 0.000 1.164 158 A CA 1.379 53.303 52.037 -0.188 0.000 0.643 158 A CB -0.502 18.343 19.000 -0.259 0.000 0.806 158 A HN 0.493 nan 8.150 nan 0.000 0.451 159 L N -0.691 120.485 121.223 -0.077 0.000 2.313 159 L HA -0.051 4.289 4.340 -0.001 0.000 0.214 159 L C 1.968 178.793 176.870 -0.075 0.000 1.119 159 L CA 1.100 55.923 54.840 -0.028 0.000 0.809 159 L CB 0.058 42.178 42.059 0.103 0.000 0.933 159 L HN 0.463 nan 8.230 nan 0.000 0.449 160 V N -5.368 114.469 119.914 -0.127 0.000 3.497 160 V HA 0.511 4.630 4.120 -0.001 0.000 0.272 160 V C 0.602 176.555 176.094 -0.235 0.000 1.474 160 V CA 0.014 62.240 62.300 -0.122 0.000 1.025 160 V CB 0.219 32.017 31.823 -0.042 0.000 0.820 160 V HN 0.069 nan 8.190 nan 0.000 0.437 161 A N 0.412 123.033 122.820 -0.333 0.000 2.365 161 A HA 0.828 5.147 4.320 -0.001 0.000 0.318 161 A C -0.910 176.364 177.584 -0.517 0.000 1.091 161 A CA -0.486 51.356 52.037 -0.325 0.000 0.763 161 A CB 0.814 19.713 19.000 -0.169 0.000 1.248 161 A HN 0.518 nan 8.150 nan 0.000 0.442 162 H N 1.958 121.008 119.070 -0.035 0.000 2.725 162 H HA 0.488 5.043 4.556 -0.001 0.000 0.283 162 H C -0.683 174.628 175.328 -0.027 0.000 1.110 162 H CA -0.238 55.786 56.048 -0.039 0.000 1.289 162 H CB 0.945 30.686 29.762 -0.036 0.000 1.400 162 H HN 0.677 nan 8.280 nan 0.000 0.493 163 V N 0.058 119.995 119.914 0.037 0.000 3.049 163 V HA 0.363 4.483 4.120 -0.001 0.000 0.309 163 V C 1.106 177.220 176.094 0.032 0.000 1.148 163 V CA -0.790 61.530 62.300 0.034 0.000 0.990 163 V CB 1.957 33.790 31.823 0.017 0.000 1.039 163 V HN 0.622 nan 8.190 nan 0.000 0.430 164 T N -1.238 113.358 114.554 0.070 0.000 3.055 164 T HA 0.173 4.523 4.350 -0.001 0.000 0.265 164 T C 0.796 175.586 174.700 0.151 0.000 1.111 164 T CA 0.957 63.141 62.100 0.140 0.000 1.118 164 T CB -0.107 68.849 68.868 0.146 0.000 0.909 164 T HN 1.316 nan 8.240 nan 0.000 0.501 165 S N 0.611 116.358 115.700 0.079 0.000 2.575 165 S HA 0.448 4.917 4.470 -0.001 0.000 0.278 165 S C 0.935 175.558 174.600 0.038 0.000 1.139 165 S CA -0.192 58.048 58.200 0.067 0.000 0.954 165 S CB 1.757 64.995 63.200 0.063 0.000 1.054 165 S HN 0.316 nan 8.310 nan 0.000 0.483 166 S N 3.789 119.505 115.700 0.028 0.000 2.547 166 S HA 0.014 4.483 4.470 -0.001 0.000 0.235 166 S C 1.146 175.819 174.600 0.122 0.000 0.980 166 S CA 0.476 58.712 58.200 0.059 0.000 0.941 166 S CB -0.401 62.826 63.200 0.045 0.000 0.763 166 S HN 0.761 nan 8.310 nan 0.000 0.532 167 K N 0.200 120.625 120.400 0.041 0.000 2.432 167 K HA 0.166 4.486 4.320 -0.001 0.000 0.196 167 K C 0.182 176.779 176.600 -0.004 0.000 1.038 167 K CA 0.226 56.477 56.287 -0.059 0.000 0.986 167 K CB -0.217 32.231 32.500 -0.087 0.000 0.782 167 K HN 0.363 nan 8.250 nan 0.000 0.485 168 c N 2.528 121.177 118.600 0.081 0.000 3.585 168 c HA 0.071 4.641 4.570 -0.001 0.000 0.575 168 c C 1.316 175.501 174.090 0.159 0.000 1.068 168 c CA -0.639 55.739 56.329 0.082 0.000 1.113 168 c CB -2.256 40.283 42.510 0.048 0.000 1.381 168 c HN 0.361 nan 8.230 nan 0.000 0.635 169 Y N 1.519 121.781 120.300 -0.063 0.000 2.163 169 Y HA 0.128 4.677 4.550 -0.001 0.000 0.288 169 Y C 1.848 177.672 175.900 -0.127 0.000 1.136 169 Y CA 1.513 59.559 58.100 -0.090 0.000 1.147 169 Y CB -0.600 37.812 38.460 -0.081 0.000 0.987 169 Y HN 0.517 nan 8.280 nan 0.000 0.509 170 G N -2.721 106.120 108.800 0.068 0.000 3.022 170 G HA2 0.365 4.325 3.960 -0.001 0.000 0.284 170 G HA3 0.365 4.325 3.960 -0.001 0.000 0.284 170 G C -2.184 172.706 174.900 -0.015 0.000 1.375 170 G CA -1.026 44.055 45.100 -0.032 0.000 0.902 170 G HN -0.250 nan 8.290 nan 0.000 0.538 171 P HA -0.107 nan 4.420 nan 0.000 0.216 171 P C 2.205 179.503 177.300 -0.004 0.000 1.150 171 P CA 2.362 65.456 63.100 -0.010 0.000 0.837 171 P CB 0.140 31.836 31.700 -0.006 0.000 0.786 172 S N -0.461 115.236 115.700 -0.006 0.000 2.357 172 S HA -0.072 4.398 4.470 -0.001 0.000 0.221 172 S C 2.165 176.759 174.600 -0.009 0.000 1.031 172 S CA 1.064 59.260 58.200 -0.006 0.000 0.982 172 S CB -1.539 61.655 63.200 -0.009 0.000 0.853 172 S HN 0.109 nan 8.310 nan 0.000 0.458 173 A N 2.040 124.855 122.820 -0.009 0.000 1.908 173 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 173 A C 2.426 180.007 177.584 -0.005 0.000 1.181 173 A CA 2.191 54.218 52.037 -0.016 0.000 0.627 173 A CB -1.698 17.291 19.000 -0.018 0.000 0.818 173 A HN 0.568 nan 8.150 nan 0.000 0.445 174 T N 0.055 114.612 114.554 0.005 0.000 2.737 174 T HA -0.104 4.245 4.350 -0.001 0.000 0.265 174 T C 2.250 176.953 174.700 0.006 0.000 1.038 174 T CA 1.646 63.752 62.100 0.010 0.000 1.144 174 T CB -0.383 68.492 68.868 0.011 0.000 0.866 174 T HN 0.482 nan 8.240 nan 0.000 0.434 175 S N 0.951 116.653 115.700 0.003 0.000 2.383 175 S HA -0.157 4.312 4.470 -0.001 0.000 0.229 175 S C 2.067 176.667 174.600 -0.001 0.000 1.030 175 S CA 1.331 59.532 58.200 0.002 0.000 1.002 175 S CB -0.265 62.935 63.200 0.001 0.000 0.829 175 S HN 0.616 nan 8.310 nan 0.000 0.467 176 E N 0.709 120.906 120.200 -0.005 0.000 2.046 176 E HA -0.074 4.276 4.350 -0.001 0.000 0.190 176 E C 1.634 178.230 176.600 -0.007 0.000 0.982 176 E CA 0.934 57.329 56.400 -0.008 0.000 0.800 176 E CB 0.093 29.784 29.700 -0.015 0.000 0.756 176 E HN 0.367 nan 8.360 nan 0.000 0.449 177 K N -1.349 119.048 120.400 -0.005 0.000 2.370 177 K HA 0.200 4.519 4.320 -0.001 0.000 0.194 177 K C 0.036 176.642 176.600 0.011 0.000 1.070 177 K CA 0.103 56.389 56.287 -0.001 0.000 0.998 177 K CB 1.106 33.602 32.500 -0.006 0.000 0.911 177 K HN 0.040 nan 8.250 nan 0.000 0.533 178 c N 2.468 121.077 118.600 0.014 0.000 3.401 178 c HA 0.258 4.828 4.570 -0.001 0.000 0.204 178 c C -1.756 172.344 174.090 0.017 0.000 1.522 178 c CA -1.353 54.990 56.329 0.022 0.000 1.409 178 c CB 0.367 42.895 42.510 0.030 0.000 1.967 178 c HN 0.246 nan 8.230 nan 0.000 0.496 179 P HA -0.108 nan 4.420 nan 0.000 0.218 179 P C 1.629 178.936 177.300 0.011 0.000 1.148 179 P CA 1.749 64.854 63.100 0.009 0.000 0.822 179 P CB 0.186 31.889 31.700 0.004 0.000 0.784 180 G N -0.211 108.598 108.800 0.014 0.000 2.471 180 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 180 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 180 G C 1.310 176.221 174.900 0.018 0.000 1.125 180 G CA 0.517 45.626 45.100 0.014 0.000 0.775 180 G HN 0.354 nan 8.290 nan 0.000 0.548 181 N N 0.293 119.007 118.700 0.023 0.000 2.392 181 N HA 0.298 5.037 4.740 -0.001 0.000 0.177 181 N C 1.063 176.586 175.510 0.022 0.000 1.066 181 N CA 0.101 53.167 53.050 0.026 0.000 0.895 181 N CB 0.290 38.797 38.487 0.032 0.000 0.988 181 N HN 0.290 nan 8.380 nan 0.000 0.457 182 A N 0.774 123.605 122.820 0.017 0.000 2.546 182 A HA 0.014 4.333 4.320 -0.001 0.000 0.243 182 A C 1.217 178.812 177.584 0.017 0.000 1.063 182 A CA -0.184 51.862 52.037 0.015 0.000 0.757 182 A CB 0.136 19.142 19.000 0.011 0.000 0.991 182 A HN 0.247 nan 8.150 nan 0.000 0.503 183 L N 1.798 123.034 121.223 0.021 0.000 2.042 183 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 183 L C 2.647 179.529 176.870 0.020 0.000 1.076 183 L CA 2.548 57.404 54.840 0.027 0.000 0.749 183 L CB -0.429 41.653 42.059 0.038 0.000 0.893 183 L HN 0.899 nan 8.230 nan 0.000 0.432 184 E N -0.999 119.211 120.200 0.016 0.000 2.478 184 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 184 E C 0.925 177.529 176.600 0.007 0.000 1.046 184 E CA 0.757 57.164 56.400 0.011 0.000 0.870 184 E CB -0.179 29.526 29.700 0.009 0.000 0.818 184 E HN 0.380 nan 8.360 nan 0.000 0.527 185 K N 0.027 120.432 120.400 0.008 0.000 2.372 185 K HA 0.191 4.511 4.320 -0.001 0.000 0.200 185 K C 0.906 177.510 176.600 0.006 0.000 1.022 185 K CA 0.393 56.683 56.287 0.006 0.000 1.125 185 K CB 0.742 33.245 32.500 0.006 0.000 0.855 185 K HN 0.307 nan 8.250 nan 0.000 0.524 186 G N 0.887 109.692 108.800 0.008 0.000 2.141 186 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.242 186 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.242 186 G C 0.498 175.405 174.900 0.011 0.000 0.982 186 G CA 0.056 45.161 45.100 0.008 0.000 0.662 186 G HN 0.516 nan 8.290 nan 0.000 0.527 187 G N -0.883 107.926 108.800 0.015 0.000 2.557 187 G HA2 0.557 4.517 3.960 -0.001 0.000 0.292 187 G HA3 0.557 4.517 3.960 -0.001 0.000 0.292 187 G C 0.823 175.739 174.900 0.028 0.000 1.237 187 G CA 0.068 45.179 45.100 0.019 0.000 0.978 187 G HN 0.262 nan 8.290 nan 0.000 0.498 188 K N -0.474 119.947 120.400 0.034 0.000 2.366 188 K HA 0.263 4.583 4.320 -0.001 0.000 0.198 188 K C 1.163 177.792 176.600 0.048 0.000 1.044 188 K CA 0.808 57.124 56.287 0.047 0.000 0.973 188 K CB 0.014 32.551 32.500 0.061 0.000 0.767 188 K HN 0.908 nan 8.250 nan 0.000 0.475 189 G N 0.798 109.620 108.800 0.036 0.000 2.462 189 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.685 189 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.685 189 G C -0.411 174.495 174.900 0.011 0.000 1.295 189 G CA -0.516 44.600 45.100 0.026 0.000 0.941 189 G HN 0.183 nan 8.290 nan 0.000 0.554 190 S N -0.893 114.804 115.700 -0.006 0.000 2.580 190 S HA 0.366 4.835 4.470 -0.001 0.000 0.261 190 S C 1.860 176.432 174.600 -0.047 0.000 1.366 190 S CA 0.374 58.562 58.200 -0.021 0.000 0.996 190 S CB 0.578 63.754 63.200 -0.041 0.000 0.902 190 S HN 1.011 nan 8.310 nan 0.000 0.566 191 I N 1.000 121.535 120.570 -0.058 0.000 2.151 191 I HA -0.221 3.948 4.170 -0.001 0.000 0.243 191 I C 2.718 178.739 176.117 -0.160 0.000 1.080 191 I CA 1.862 63.098 61.300 -0.106 0.000 1.339 191 I CB -0.973 36.950 38.000 -0.129 0.000 1.039 191 I HN 0.757 nan 8.210 nan 0.000 0.409 192 T N -0.212 114.206 114.554 -0.226 0.000 2.777 192 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 192 T C 1.745 176.303 174.700 -0.236 0.000 1.040 192 T CA 1.276 63.166 62.100 -0.350 0.000 1.141 192 T CB -0.246 68.246 68.868 -0.626 0.000 0.868 192 T HN 0.405 nan 8.240 nan 0.000 0.444 193 E N 1.148 121.253 120.200 -0.159 0.000 2.077 193 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 193 E C 2.530 179.106 176.600 -0.039 0.000 0.989 193 E CA 0.997 57.349 56.400 -0.079 0.000 0.800 193 E CB -0.117 29.567 29.700 -0.027 0.000 0.746 193 E HN 0.546 nan 8.360 nan 0.000 0.452 194 Q N 0.465 120.244 119.800 -0.036 0.000 2.079 194 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 194 Q C 2.451 178.444 176.000 -0.013 0.000 0.974 194 Q CA 0.802 56.602 55.803 -0.006 0.000 0.840 194 Q CB -0.162 28.570 28.738 -0.009 0.000 0.898 194 Q HN 0.314 nan 8.270 nan 0.000 0.430 195 L N 0.525 121.719 121.223 -0.048 0.000 2.043 195 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 195 L C 1.981 178.859 176.870 0.013 0.000 1.075 195 L CA 1.082 55.906 54.840 -0.026 0.000 0.752 195 L CB -0.166 41.861 42.059 -0.054 0.000 0.891 195 L HN 0.215 nan 8.230 nan 0.000 0.432 196 L N 0.168 121.377 121.223 -0.024 0.000 2.093 196 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 196 L C 2.375 179.308 176.870 0.106 0.000 1.085 196 L CA 1.458 56.291 54.840 -0.012 0.000 0.755 196 L CB -1.748 40.243 42.059 -0.113 0.000 0.904 196 L HN 0.390 nan 8.230 nan 0.000 0.435 197 N N -0.040 118.696 118.700 0.060 0.000 2.166 197 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 197 N C 1.855 177.422 175.510 0.095 0.000 1.019 197 N CA 1.425 54.525 53.050 0.083 0.000 0.856 197 N CB -0.165 38.372 38.487 0.084 0.000 0.993 197 N HN 0.318 nan 8.380 nan 0.000 0.426 198 A N 0.512 123.386 122.820 0.090 0.000 1.933 198 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 198 A C 1.066 178.710 177.584 0.100 0.000 1.175 198 A CA 0.797 52.886 52.037 0.087 0.000 0.628 198 A CB -0.376 18.664 19.000 0.066 0.000 0.814 198 A HN 0.377 nan 8.150 nan 0.000 0.444 199 R N -1.729 118.865 120.500 0.156 0.000 3.267 199 R HA -0.175 4.165 4.340 -0.001 0.000 0.254 199 R C 0.244 176.596 176.300 0.087 0.000 0.993 199 R CA 0.093 56.280 56.100 0.145 0.000 0.670 199 R CB -2.082 28.232 30.300 0.024 0.000 1.125 199 R HN 0.892 nan 8.270 nan 0.000 0.434 200 A N 0.588 123.481 122.820 0.121 0.000 2.555 200 A HA -0.039 4.280 4.320 -0.001 0.000 0.233 200 A C 1.181 178.811 177.584 0.077 0.000 1.060 200 A CA 0.446 52.545 52.037 0.103 0.000 0.759 200 A CB 0.236 19.308 19.000 0.119 0.000 0.995 200 A HN 0.508 nan 8.150 nan 0.000 0.506 201 D N -0.067 120.360 120.400 0.046 0.000 2.144 201 D HA -0.041 4.598 4.640 -0.001 0.000 0.199 201 D C 0.139 176.446 176.300 0.012 0.000 0.984 201 D CA 1.612 55.616 54.000 0.007 0.000 0.834 201 D CB -0.002 40.796 40.800 -0.003 0.000 0.955 201 D HN 0.219 nan 8.370 nan 0.000 0.465 202 V N 0.734 120.662 119.914 0.024 0.000 2.482 202 V HA 0.273 4.393 4.120 -0.001 0.000 0.295 202 V C -0.487 175.630 176.094 0.039 0.000 1.026 202 V CA -0.490 61.819 62.300 0.014 0.000 0.856 202 V CB 2.199 33.998 31.823 -0.040 0.000 1.001 202 V HN -0.129 nan 8.190 nan 0.000 0.424 203 T N 6.698 121.278 114.554 0.044 0.000 2.881 203 T HA 0.713 5.062 4.350 -0.001 0.000 0.291 203 T C -0.739 173.968 174.700 0.011 0.000 0.990 203 T CA -0.353 61.768 62.100 0.034 0.000 0.976 203 T CB 1.029 69.917 68.868 0.034 0.000 0.970 203 T HN 0.378 nan 8.240 nan 0.000 0.438 204 L N 2.788 124.040 121.223 0.049 0.000 2.439 204 L HA 0.844 5.184 4.340 -0.001 0.000 0.270 204 L C 0.449 177.411 176.870 0.153 0.000 0.972 204 L CA -0.547 54.373 54.840 0.134 0.000 0.836 204 L CB 1.871 44.062 42.059 0.219 0.000 1.255 204 L HN 0.917 nan 8.230 nan 0.000 0.404 205 G N 1.431 110.323 108.800 0.154 0.000 2.450 205 G HA2 0.524 4.483 3.960 -0.001 0.000 0.273 205 G HA3 0.524 4.483 3.960 -0.001 0.000 0.273 205 G C -0.785 174.194 174.900 0.132 0.000 1.221 205 G CA 0.103 45.309 45.100 0.176 0.000 0.900 205 G HN 0.708 nan 8.290 nan 0.000 0.483 206 G N -1.983 106.873 108.800 0.094 0.000 2.641 206 G HA2 0.587 4.546 3.960 -0.001 0.000 0.239 206 G HA3 0.587 4.546 3.960 -0.001 0.000 0.239 206 G C 1.052 175.974 174.900 0.036 0.000 1.402 206 G CA 0.508 45.644 45.100 0.061 0.000 1.046 206 G HN 2.309 nan 8.290 nan 0.000 0.565 207 G N -2.114 106.721 108.800 0.058 0.000 2.142 207 G HA2 0.143 4.102 3.960 -0.001 0.000 0.225 207 G HA3 0.143 4.102 3.960 -0.001 0.000 0.225 207 G C 1.124 176.134 174.900 0.184 0.000 1.015 207 G CA 1.014 46.166 45.100 0.086 0.000 0.716 207 G HN 1.564 nan 8.290 nan 0.000 0.508 208 A N 0.578 123.461 122.820 0.105 0.000 1.972 208 A HA 0.017 4.336 4.320 -0.001 0.000 0.219 208 A C 2.290 179.986 177.584 0.188 0.000 1.169 208 A CA 2.280 54.381 52.037 0.107 0.000 0.635 208 A CB -0.373 18.611 19.000 -0.026 0.000 0.810 208 A HN 1.080 nan 8.150 nan 0.000 0.446 209 K N -1.151 119.322 120.400 0.123 0.000 2.097 209 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 209 K C 1.598 178.249 176.600 0.085 0.000 1.049 209 K CA 1.872 58.214 56.287 0.092 0.000 0.933 209 K CB -0.937 31.606 32.500 0.071 0.000 0.717 209 K HN 0.228 nan 8.250 nan 0.000 0.442 210 T N 0.883 115.475 114.554 0.064 0.000 2.915 210 T HA -0.024 4.325 4.350 -0.001 0.000 0.269 210 T C 1.183 175.801 174.700 -0.136 0.000 1.071 210 T CA 0.930 63.003 62.100 -0.046 0.000 1.132 210 T CB -0.275 68.525 68.868 -0.113 0.000 0.878 210 T HN 0.190 nan 8.240 nan 0.000 0.479 211 F N 1.358 121.275 119.950 -0.055 0.000 2.546 211 F HA 0.142 4.669 4.527 -0.001 0.000 0.298 211 F C 2.307 178.076 175.800 -0.052 0.000 1.120 211 F CA 0.265 58.220 58.000 -0.075 0.000 1.456 211 F CB -0.276 38.657 39.000 -0.111 0.000 1.088 211 F HN 0.138 nan 8.300 nan 0.000 0.572 212 A N -0.743 122.139 122.820 0.104 0.000 2.208 212 A HA 0.025 4.344 4.320 -0.001 0.000 0.209 212 A C 0.925 178.526 177.584 0.029 0.000 1.161 212 A CA 0.055 52.127 52.037 0.059 0.000 0.782 212 A CB -0.482 18.546 19.000 0.047 0.000 0.816 212 A HN 0.261 nan 8.150 nan 0.000 0.477 213 E N 0.615 120.819 120.200 0.006 0.000 2.374 213 E HA 0.341 4.690 4.350 -0.001 0.000 0.260 213 E C 0.006 176.607 176.600 0.002 0.000 1.101 213 E CA 0.177 56.575 56.400 -0.004 0.000 0.907 213 E CB 0.700 30.385 29.700 -0.025 0.000 1.014 213 E HN 0.395 nan 8.360 nan 0.000 0.427 214 T N -1.907 112.653 114.554 0.010 0.000 2.888 214 T HA 0.628 4.978 4.350 -0.001 0.000 0.284 214 T C -0.181 174.535 174.700 0.026 0.000 1.017 214 T CA -1.049 61.065 62.100 0.025 0.000 1.022 214 T CB 1.605 70.492 68.868 0.031 0.000 1.013 214 T HN 0.468 nan 8.240 nan 0.000 0.465 215 A N 2.039 124.887 122.820 0.047 0.000 2.388 215 A HA 0.511 4.830 4.320 -0.001 0.000 0.257 215 A C 1.495 179.107 177.584 0.047 0.000 1.095 215 A CA -0.101 51.968 52.037 0.053 0.000 0.791 215 A CB 0.025 19.084 19.000 0.098 0.000 1.029 215 A HN 1.193 nan 8.150 nan 0.000 0.489 216 T N -1.292 113.283 114.554 0.035 0.000 3.081 216 T HA 0.535 4.885 4.350 -0.001 0.000 0.250 216 T C 0.486 175.200 174.700 0.024 0.000 1.100 216 T CA 0.778 62.893 62.100 0.025 0.000 1.038 216 T CB -0.303 68.575 68.868 0.017 0.000 0.962 216 T HN 1.855 nan 8.240 nan 0.000 0.516 217 A N -0.744 122.097 122.820 0.034 0.000 2.467 217 A HA 0.784 5.103 4.320 -0.001 0.000 0.301 217 A C 0.301 177.906 177.584 0.035 0.000 1.126 217 A CA -0.219 51.833 52.037 0.024 0.000 0.632 217 A CB 0.475 19.486 19.000 0.018 0.000 1.331 217 A HN 1.531 nan 8.150 nan 0.000 0.482 218 G N -0.625 108.179 108.800 0.006 0.000 2.698 218 G HA2 0.029 3.989 3.960 -0.001 0.000 0.225 218 G HA3 0.029 3.989 3.960 -0.001 0.000 0.225 218 G C 0.576 175.415 174.900 -0.101 0.000 1.345 218 G CA 1.117 46.210 45.100 -0.012 0.000 0.871 218 G HN 1.720 nan 8.290 nan 0.000 0.540 219 E N -0.941 119.101 120.200 -0.263 0.000 2.118 219 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 219 E C 1.152 177.380 176.600 -0.619 0.000 0.992 219 E CA 1.778 57.794 56.400 -0.640 0.000 0.804 219 E CB -0.067 28.834 29.700 -1.331 0.000 0.741 219 E HN 0.530 nan 8.360 nan 0.000 0.458 220 W N 2.465 123.776 121.300 0.018 0.000 3.086 220 W HA 0.151 4.811 4.660 -0.001 0.000 0.436 220 W C -0.377 176.150 176.519 0.013 0.000 0.939 220 W CA -0.646 56.710 57.345 0.019 0.000 2.108 220 W CB -0.341 29.135 29.460 0.027 0.000 1.093 220 W HN 0.132 nan 8.180 nan 0.000 0.783 221 Q N -0.234 119.630 119.800 0.106 0.000 2.330 221 Q HA 0.362 4.702 4.340 -0.001 0.000 0.279 221 Q C 1.180 177.223 176.000 0.071 0.000 1.024 221 Q CA 1.237 57.085 55.803 0.074 0.000 0.900 221 Q CB 0.459 29.211 28.738 0.024 0.000 1.221 221 Q HN 0.302 nan 8.270 nan 0.000 0.396 222 G N 1.075 109.914 108.800 0.065 0.000 2.159 222 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.256 222 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.256 222 G C -0.301 174.639 174.900 0.066 0.000 0.977 222 G CA 0.304 45.436 45.100 0.053 0.000 0.652 222 G HN 0.589 nan 8.290 nan 0.000 0.531 223 K N 0.883 121.340 120.400 0.094 0.000 2.259 223 K HA 0.625 4.944 4.320 -0.001 0.000 0.249 223 K C 0.887 177.533 176.600 0.076 0.000 0.942 223 K CA -0.094 56.249 56.287 0.094 0.000 0.816 223 K CB 1.538 34.122 32.500 0.140 0.000 1.155 223 K HN 0.288 nan 8.250 nan 0.000 0.428 224 T N -0.862 113.725 114.554 0.056 0.000 2.795 224 T HA 0.053 4.402 4.350 -0.001 0.000 0.314 224 T C 1.358 176.088 174.700 0.049 0.000 1.069 224 T CA -0.228 61.900 62.100 0.047 0.000 1.071 224 T CB 0.290 69.186 68.868 0.045 0.000 0.988 224 T HN 0.470 nan 8.240 nan 0.000 0.543 225 L N 0.265 121.516 121.223 0.047 0.000 2.217 225 L HA 0.030 4.369 4.340 -0.001 0.000 0.211 225 L C 3.151 180.102 176.870 0.135 0.000 1.107 225 L CA 1.075 55.943 54.840 0.047 0.000 0.783 225 L CB -0.579 41.438 42.059 -0.070 0.000 0.919 225 L HN 0.787 nan 8.230 nan 0.000 0.442 226 R N 0.914 121.505 120.500 0.152 0.000 2.073 226 R HA -0.195 4.145 4.340 -0.001 0.000 0.234 226 R C 2.055 178.344 176.300 -0.019 0.000 1.134 226 R CA 1.733 57.857 56.100 0.040 0.000 0.952 226 R CB -0.085 30.218 30.300 0.005 0.000 0.850 226 R HN 0.371 nan 8.270 nan 0.000 0.433 227 E N 0.129 120.333 120.200 0.006 0.000 2.118 227 E HA -0.279 4.070 4.350 -0.001 0.000 0.195 227 E C 2.082 178.670 176.600 -0.020 0.000 0.992 227 E CA 1.416 57.820 56.400 0.008 0.000 0.804 227 E CB -0.060 29.663 29.700 0.039 0.000 0.741 227 E HN 0.472 nan 8.360 nan 0.000 0.458 228 Q N 0.539 120.305 119.800 -0.057 0.000 2.020 228 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 228 Q C 2.230 178.058 176.000 -0.287 0.000 0.982 228 Q CA 1.451 57.110 55.803 -0.240 0.000 0.838 228 Q CB -0.156 28.432 28.738 -0.250 0.000 0.899 228 Q HN 0.251 nan 8.270 nan 0.000 0.423 229 A N 0.778 123.494 122.820 -0.174 0.000 1.892 229 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 229 A C 1.979 179.571 177.584 0.014 0.000 1.188 229 A CA 2.009 53.962 52.037 -0.140 0.000 0.631 229 A CB -0.768 18.059 19.000 -0.289 0.000 0.822 229 A HN 0.585 nan 8.150 nan 0.000 0.447 230 Q N -0.925 118.858 119.800 -0.029 0.000 2.020 230 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 230 Q C 2.442 178.451 176.000 0.014 0.000 0.982 230 Q CA 1.359 57.163 55.803 0.003 0.000 0.838 230 Q CB -0.425 28.308 28.738 -0.009 0.000 0.899 230 Q HN 0.680 nan 8.270 nan 0.000 0.423 231 A N 1.171 123.993 122.820 0.003 0.000 2.032 231 A HA -0.176 4.143 4.320 -0.001 0.000 0.221 231 A C 1.765 179.377 177.584 0.047 0.000 1.165 231 A CA 1.203 53.272 52.037 0.054 0.000 0.645 231 A CB -0.259 18.816 19.000 0.124 0.000 0.807 231 A HN 0.162 nan 8.150 nan 0.000 0.453 232 R N -1.630 118.847 120.500 -0.037 0.000 2.388 232 R HA 0.219 4.558 4.340 -0.001 0.000 0.247 232 R C 1.113 177.393 176.300 -0.033 0.000 0.931 232 R CA 0.592 56.671 56.100 -0.035 0.000 1.082 232 R CB -0.009 30.195 30.300 -0.161 0.000 1.135 232 R HN 0.707 nan 8.270 nan 0.000 0.525 233 G N 0.429 109.224 108.800 -0.007 0.000 2.175 233 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.244 233 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.244 233 G C -0.078 174.773 174.900 -0.082 0.000 0.982 233 G CA -0.290 44.778 45.100 -0.054 0.000 0.641 233 G HN 0.307 nan 8.290 nan 0.000 0.527 234 Y N 1.563 121.815 120.300 -0.080 0.000 2.497 234 Y HA 0.367 4.917 4.550 -0.001 0.000 0.334 234 Y C 1.421 177.270 175.900 -0.086 0.000 1.199 234 Y CA 0.430 58.477 58.100 -0.089 0.000 1.425 234 Y CB 0.507 38.897 38.460 -0.117 0.000 1.291 234 Y HN 0.296 nan 8.280 nan 0.000 0.562 235 Q N 3.680 123.522 119.800 0.070 0.000 2.279 235 Q HA 0.397 4.736 4.340 -0.001 0.000 0.256 235 Q C -1.229 174.765 176.000 -0.010 0.000 0.937 235 Q CA -0.354 55.458 55.803 0.014 0.000 0.933 235 Q CB 0.923 29.658 28.738 -0.005 0.000 1.189 235 Q HN 0.503 nan 8.270 nan 0.000 0.417 236 L N 3.462 124.649 121.223 -0.060 0.000 2.296 236 L HA 0.556 4.895 4.340 -0.001 0.000 0.286 236 L C -0.249 176.545 176.870 -0.128 0.000 1.023 236 L CA -0.933 53.823 54.840 -0.141 0.000 0.812 236 L CB 1.275 43.228 42.059 -0.176 0.000 1.223 236 L HN 0.411 nan 8.230 nan 0.000 0.421 237 V N -0.231 119.582 119.914 -0.168 0.000 2.960 237 V HA 0.734 4.853 4.120 -0.001 0.000 0.315 237 V C 0.293 176.250 176.094 -0.229 0.000 1.087 237 V CA -0.047 62.186 62.300 -0.111 0.000 0.982 237 V CB 1.913 33.740 31.823 0.006 0.000 1.039 237 V HN 0.788 nan 8.190 nan 0.000 0.437 238 S N -0.532 115.125 115.700 -0.072 0.000 2.728 238 S HA 0.356 4.825 4.470 -0.001 0.000 0.257 238 S C -0.024 174.731 174.600 0.258 0.000 1.060 238 S CA 0.360 58.517 58.200 -0.072 0.000 1.126 238 S CB -0.220 62.941 63.200 -0.064 0.000 1.099 238 S HN 1.196 nan 8.310 nan 0.000 0.617 239 D N -0.202 120.417 120.400 0.364 0.000 2.759 239 D HA 0.663 5.302 4.640 -0.001 0.000 0.321 239 D C 0.992 177.374 176.300 0.137 0.000 1.267 239 D CA -0.213 53.949 54.000 0.270 0.000 0.933 239 D CB 0.773 41.643 40.800 0.117 0.000 1.431 239 D HN 0.009 nan 8.370 nan 0.000 0.504 240 A N 0.110 122.918 122.820 -0.021 0.000 1.877 240 A HA 0.157 4.477 4.320 -0.001 0.000 0.216 240 A C 2.133 179.703 177.584 -0.024 0.000 1.186 240 A CA 2.985 54.972 52.037 -0.084 0.000 0.620 240 A CB -1.370 17.573 19.000 -0.095 0.000 0.822 240 A HN 0.776 nan 8.150 nan 0.000 0.443 241 A N 0.238 123.058 122.820 0.000 0.000 1.877 241 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 241 A C 2.551 180.146 177.584 0.018 0.000 1.186 241 A CA 2.456 54.496 52.037 0.004 0.000 0.620 241 A CB -1.019 17.984 19.000 0.006 0.000 0.822 241 A HN 1.011 nan 8.150 nan 0.000 0.443 242 S N -0.261 115.462 115.700 0.040 0.000 2.368 242 S HA -0.141 4.329 4.470 -0.001 0.000 0.224 242 S C 1.885 176.520 174.600 0.058 0.000 1.029 242 S CA 1.374 59.601 58.200 0.044 0.000 0.988 242 S CB -0.699 62.529 63.200 0.047 0.000 0.838 242 S HN 0.459 nan 8.310 nan 0.000 0.462 243 L N 2.927 124.210 121.223 0.101 0.000 2.042 243 L HA -0.075 4.264 4.340 -0.001 0.000 0.210 243 L C 2.173 179.058 176.870 0.026 0.000 1.076 243 L CA 2.356 57.253 54.840 0.096 0.000 0.749 243 L CB -1.424 40.694 42.059 0.099 0.000 0.893 243 L HN 0.442 nan 8.230 nan 0.000 0.432 244 N N -1.169 117.533 118.700 0.003 0.000 2.166 244 N HA -0.172 4.568 4.740 -0.001 0.000 0.186 244 N C 1.760 177.266 175.510 -0.008 0.000 1.019 244 N CA 1.461 54.504 53.050 -0.013 0.000 0.856 244 N CB -0.163 38.312 38.487 -0.019 0.000 0.993 244 N HN 0.386 nan 8.380 nan 0.000 0.426 245 S N -0.602 115.098 115.700 -0.001 0.000 2.442 245 S HA -0.011 4.458 4.470 -0.001 0.000 0.236 245 S C 0.416 175.013 174.600 -0.005 0.000 1.007 245 S CA 0.208 58.406 58.200 -0.002 0.000 0.965 245 S CB -0.080 63.121 63.200 0.001 0.000 0.773 245 S HN 0.142 nan 8.310 nan 0.000 0.504 246 V N 2.946 122.857 119.914 -0.004 0.000 2.585 246 V HA 0.062 4.181 4.120 -0.001 0.000 0.296 246 V C 1.503 177.587 176.094 -0.018 0.000 1.035 246 V CA 0.817 63.111 62.300 -0.009 0.000 1.084 246 V CB 0.975 32.794 31.823 -0.007 0.000 0.953 246 V HN 0.547 nan 8.190 nan 0.000 0.483 247 T N 0.454 114.997 114.554 -0.019 0.000 2.971 247 T HA 0.248 4.597 4.350 -0.001 0.000 0.252 247 T C 0.263 174.947 174.700 -0.026 0.000 1.022 247 T CA 0.155 62.243 62.100 -0.021 0.000 0.980 247 T CB 0.112 68.971 68.868 -0.015 0.000 1.044 247 T HN 0.831 nan 8.240 nan 0.000 0.501 248 E N 0.137 120.320 120.200 -0.028 0.000 2.392 248 E HA 0.696 5.045 4.350 -0.001 0.000 0.279 248 E C -1.836 174.741 176.600 -0.038 0.000 0.964 248 E CA -1.618 54.762 56.400 -0.033 0.000 0.777 248 E CB 1.826 31.510 29.700 -0.027 0.000 1.249 248 E HN 0.202 nan 8.360 nan 0.000 0.449 249 A N 2.081 124.873 122.820 -0.046 0.000 2.459 249 A HA 0.733 5.052 4.320 -0.001 0.000 0.296 249 A C -1.311 176.244 177.584 -0.048 0.000 1.039 249 A CA -0.458 51.550 52.037 -0.048 0.000 0.698 249 A CB 0.955 19.926 19.000 -0.048 0.000 1.261 249 A HN 0.871 nan 8.150 nan 0.000 0.405 250 N N 0.424 119.091 118.700 -0.055 0.000 3.449 250 N HA 0.258 4.997 4.740 -0.001 0.000 0.312 250 N C 0.160 175.626 175.510 -0.074 0.000 1.557 250 N CA -0.678 52.344 53.050 -0.048 0.000 0.864 250 N CB 0.279 38.745 38.487 -0.035 0.000 1.799 250 N HN 0.175 nan 8.380 nan 0.000 0.554 251 Q N -0.653 119.111 119.800 -0.061 0.000 2.291 251 Q HA -0.014 4.325 4.340 -0.001 0.000 0.205 251 Q C 0.830 176.766 176.000 -0.107 0.000 0.970 251 Q CA 1.504 57.257 55.803 -0.083 0.000 0.876 251 Q CB -0.262 28.449 28.738 -0.045 0.000 0.935 251 Q HN 0.586 nan 8.270 nan 0.000 0.455 252 Q N 0.066 119.817 119.800 -0.082 0.000 2.331 252 Q HA 0.107 4.446 4.340 -0.001 0.000 0.203 252 Q C 0.433 176.371 176.000 -0.102 0.000 0.944 252 Q CA 0.761 56.518 55.803 -0.076 0.000 0.892 252 Q CB 0.575 29.285 28.738 -0.046 0.000 0.983 252 Q HN 0.002 nan 8.270 nan 0.000 0.482 253 K N 0.621 120.951 120.400 -0.117 0.000 3.200 253 K HA 0.197 4.516 4.320 -0.001 0.000 0.179 253 K C -2.841 173.681 176.600 -0.131 0.000 1.153 253 K CA -1.496 54.721 56.287 -0.116 0.000 0.836 253 K CB 1.151 33.611 32.500 -0.066 0.000 1.051 253 K HN -0.019 nan 8.250 nan 0.000 0.594 254 P HA -0.005 nan 4.420 nan 0.000 0.271 254 P C -0.682 176.601 177.300 -0.028 0.000 1.218 254 P CA -0.594 62.388 63.100 -0.197 0.000 0.780 254 P CB 0.936 32.337 31.700 -0.498 0.000 0.901 255 L N 3.977 125.228 121.223 0.046 0.000 2.295 255 L HA 0.494 4.833 4.340 -0.001 0.000 0.285 255 L C -0.943 175.984 176.870 0.096 0.000 1.035 255 L CA -0.669 54.208 54.840 0.060 0.000 0.806 255 L CB 0.749 42.816 42.059 0.014 0.000 1.214 255 L HN 0.188 nan 8.230 nan 0.000 0.426 256 L N 5.193 126.429 121.223 0.022 0.000 2.372 256 L HA 0.813 5.153 4.340 -0.001 0.000 0.274 256 L C -0.243 176.466 176.870 -0.269 0.000 0.988 256 L CA -0.087 54.668 54.840 -0.141 0.000 0.833 256 L CB 1.432 43.309 42.059 -0.303 0.000 1.236 256 L HN 0.670 nan 8.230 nan 0.000 0.410 257 G N 5.910 114.516 108.800 -0.323 0.000 2.370 257 G HA2 0.603 4.562 3.960 -0.001 0.000 0.317 257 G HA3 0.603 4.562 3.960 -0.001 0.000 0.317 257 G C -1.266 173.051 174.900 -0.972 0.000 1.162 257 G CA -0.440 44.251 45.100 -0.682 0.000 0.922 257 G HN 0.544 nan 8.290 nan 0.000 0.454 258 L N 2.799 123.369 121.223 -1.088 0.000 2.353 258 L HA 0.365 4.704 4.340 -0.001 0.000 0.270 258 L C -0.284 176.201 176.870 -0.641 0.000 1.003 258 L CA -0.641 53.771 54.840 -0.713 0.000 0.862 258 L CB 1.238 42.990 42.059 -0.512 0.000 1.221 258 L HN 0.533 nan 8.230 nan 0.000 0.430 259 F N 1.558 121.477 119.950 -0.052 0.000 2.678 259 F HA 0.516 5.042 4.527 -0.001 0.000 0.305 259 F C 0.998 176.786 175.800 -0.019 0.000 1.090 259 F CA -0.388 57.591 58.000 -0.036 0.000 1.272 259 F CB 0.596 39.577 39.000 -0.033 0.000 1.060 259 F HN 0.435 nan 8.300 nan 0.000 0.576 260 A N -0.751 122.127 122.820 0.097 0.000 2.605 260 A HA 0.436 4.755 4.320 -0.001 0.000 0.294 260 A C 0.045 177.656 177.584 0.045 0.000 1.062 260 A CA -0.615 51.466 52.037 0.075 0.000 0.682 260 A CB 0.424 19.477 19.000 0.089 0.000 1.278 260 A HN -0.082 nan 8.150 nan 0.000 0.410 261 D N 0.567 120.993 120.400 0.045 0.000 2.092 261 D HA 0.016 4.656 4.640 -0.001 0.000 0.193 261 D C 1.480 177.819 176.300 0.066 0.000 0.994 261 D CA 2.667 56.697 54.000 0.049 0.000 0.828 261 D CB 0.018 40.844 40.800 0.043 0.000 0.963 261 D HN 0.721 nan 8.370 nan 0.000 0.450 262 G N -0.371 108.469 108.800 0.067 0.000 3.434 262 G HA2 0.136 4.096 3.960 -0.001 0.000 0.197 262 G HA3 0.136 4.096 3.960 -0.001 0.000 0.197 262 G C 0.162 175.109 174.900 0.078 0.000 1.559 262 G CA -0.340 44.809 45.100 0.081 0.000 0.852 262 G HN 0.029 nan 8.290 nan 0.000 0.682 263 N N 0.587 119.332 118.700 0.076 0.000 2.444 263 N HA 0.253 4.993 4.740 -0.001 0.000 0.255 263 N C 0.143 175.691 175.510 0.065 0.000 1.255 263 N CA 0.136 53.228 53.050 0.071 0.000 0.933 263 N CB 0.780 39.308 38.487 0.068 0.000 1.143 263 N HN 0.259 nan 8.380 nan 0.000 0.453 264 M N 1.629 121.267 119.600 0.064 0.000 2.241 264 M HA 0.250 4.729 4.480 -0.001 0.000 0.335 264 M C -1.898 174.424 176.300 0.037 0.000 1.122 264 M CA -1.370 53.964 55.300 0.058 0.000 1.164 264 M CB 0.300 32.936 32.600 0.059 0.000 1.459 264 M HN 0.238 nan 8.290 nan 0.000 0.461 265 P HA 0.153 nan 4.420 nan 0.000 0.275 265 P C -0.655 176.654 177.300 0.016 0.000 1.228 265 P CA -0.513 62.604 63.100 0.027 0.000 0.786 265 P CB 0.251 31.969 31.700 0.030 0.000 0.927 266 V N 1.462 121.387 119.914 0.018 0.000 3.264 266 V HA 0.303 4.423 4.120 -0.001 0.000 0.304 266 V C 1.635 177.747 176.094 0.030 0.000 1.086 266 V CA -0.242 62.060 62.300 0.003 0.000 1.090 266 V CB 0.553 32.377 31.823 0.001 0.000 1.112 266 V HN 0.632 nan 8.190 nan 0.000 0.472 267 R N -0.142 120.367 120.500 0.015 0.000 2.156 267 R HA 0.227 4.567 4.340 -0.001 0.000 0.207 267 R C -0.074 176.445 176.300 0.366 0.000 1.040 267 R CA -0.008 56.164 56.100 0.119 0.000 1.013 267 R CB -0.014 30.318 30.300 0.054 0.000 0.931 267 R HN 0.607 nan 8.270 nan 0.000 0.465 268 W N 1.410 122.702 121.300 -0.013 0.000 2.570 268 W HA 0.490 5.150 4.660 -0.001 0.000 0.337 268 W C -0.592 175.916 176.519 -0.019 0.000 1.067 268 W CA -1.950 55.386 57.345 -0.014 0.000 1.229 268 W CB 1.167 30.612 29.460 -0.026 0.000 1.355 268 W HN -0.091 nan 8.180 nan 0.000 0.555 269 L N 2.470 123.801 121.223 0.180 0.000 2.325 269 L HA 0.962 5.301 4.340 -0.001 0.000 0.278 269 L C 0.023 176.925 176.870 0.054 0.000 1.023 269 L CA -0.108 54.785 54.840 0.089 0.000 0.811 269 L CB 1.488 43.574 42.059 0.046 0.000 1.249 269 L HN 0.476 nan 8.230 nan 0.000 0.431 270 G N 3.289 112.114 108.800 0.042 0.000 2.646 270 G HA2 0.565 4.524 3.960 -0.001 0.000 0.291 270 G HA3 0.565 4.524 3.960 -0.001 0.000 0.291 270 G C -3.247 171.663 174.900 0.017 0.000 1.445 270 G CA -0.935 44.178 45.100 0.021 0.000 0.814 270 G HN 0.472 nan 8.290 nan 0.000 0.495 271 P HA 0.233 nan 4.420 nan 0.000 0.272 271 P C -0.138 177.163 177.300 0.002 0.000 1.223 271 P CA -0.419 62.688 63.100 0.011 0.000 0.784 271 P CB 0.761 32.471 31.700 0.017 0.000 0.923 272 K N 1.429 121.823 120.400 -0.009 0.000 2.485 272 K HA 0.268 4.587 4.320 -0.001 0.000 0.277 272 K C 0.154 176.747 176.600 -0.011 0.000 0.990 272 K CA -0.333 55.934 56.287 -0.034 0.000 0.994 272 K CB 0.089 32.569 32.500 -0.034 0.000 0.906 272 K HN 0.568 nan 8.250 nan 0.000 0.488 273 A N 2.904 125.706 122.820 -0.030 0.000 2.483 273 A HA 0.191 4.510 4.320 -0.001 0.000 0.238 273 A C 0.047 177.665 177.584 0.057 0.000 1.070 273 A CA 0.271 52.337 52.037 0.047 0.000 0.770 273 A CB 0.113 19.187 19.000 0.123 0.000 1.008 273 A HN 0.840 nan 8.150 nan 0.000 0.497 274 T N -1.266 113.344 114.554 0.092 0.000 2.901 274 T HA 0.487 4.836 4.350 -0.001 0.000 0.293 274 T C -0.559 174.235 174.700 0.156 0.000 1.084 274 T CA -0.576 61.589 62.100 0.108 0.000 1.008 274 T CB 0.734 69.654 68.868 0.087 0.000 1.170 274 T HN 0.653 nan 8.240 nan 0.000 0.509 275 Y N 2.171 122.484 120.300 0.022 0.000 2.721 275 Y HA 0.101 4.650 4.550 -0.001 0.000 0.329 275 Y C 1.401 177.326 175.900 0.041 0.000 1.211 275 Y CA 0.662 58.751 58.100 -0.018 0.000 1.512 275 Y CB -0.964 37.428 38.460 -0.114 0.000 1.249 275 Y HN 1.024 nan 8.280 nan 0.000 0.549 276 H N 1.913 120.714 119.070 -0.448 0.000 2.861 276 H HA -0.233 4.322 4.556 -0.001 0.000 0.289 276 H C 1.494 176.744 175.328 -0.131 0.000 1.176 276 H CA 0.005 55.836 56.048 -0.362 0.000 1.146 276 H CB -1.071 28.399 29.762 -0.486 0.000 1.330 276 H HN 0.955 nan 8.280 nan 0.000 0.379 277 G N 1.332 110.168 108.800 0.060 0.000 2.442 277 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.219 277 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.219 277 G C 1.645 176.570 174.900 0.042 0.000 1.141 277 G CA 0.935 46.071 45.100 0.059 0.000 0.763 277 G HN 0.695 nan 8.290 nan 0.000 0.554 278 N N 0.794 119.516 118.700 0.036 0.000 2.453 278 N HA -0.024 4.716 4.740 -0.001 0.000 0.183 278 N C 1.923 177.428 175.510 -0.009 0.000 1.041 278 N CA 0.927 53.989 53.050 0.019 0.000 0.900 278 N CB -0.180 38.319 38.487 0.020 0.000 0.961 278 N HN 0.454 nan 8.380 nan 0.000 0.443 279 I N 0.170 120.721 120.570 -0.032 0.000 2.810 279 I HA 0.004 4.174 4.170 -0.001 0.000 0.262 279 I C 0.825 176.923 176.117 -0.031 0.000 1.131 279 I CA 0.603 61.866 61.300 -0.062 0.000 1.453 279 I CB 0.090 37.995 38.000 -0.158 0.000 1.161 279 I HN -0.138 nan 8.210 nan 0.000 0.444 280 D N 0.661 121.058 120.400 -0.006 0.000 2.407 280 D HA 0.166 4.806 4.640 -0.001 0.000 0.208 280 D C 0.332 176.644 176.300 0.019 0.000 1.083 280 D CA 0.459 54.466 54.000 0.011 0.000 0.844 280 D CB 0.591 41.410 40.800 0.032 0.000 0.967 280 D HN 0.185 nan 8.370 nan 0.000 0.506 281 K N 1.347 121.760 120.400 0.022 0.000 2.318 281 K HA 0.401 4.720 4.320 -0.001 0.000 0.249 281 K C -2.501 174.112 176.600 0.022 0.000 0.942 281 K CA -1.755 54.547 56.287 0.025 0.000 0.808 281 K CB 2.408 34.928 32.500 0.034 0.000 1.189 281 K HN -0.161 nan 8.250 nan 0.000 0.428 282 P HA -0.001 nan 4.420 nan 0.000 0.270 282 P C -0.822 176.495 177.300 0.028 0.000 1.223 282 P CA -0.343 62.769 63.100 0.020 0.000 0.785 282 P CB 0.447 32.157 31.700 0.017 0.000 0.923 283 A N 2.103 124.940 122.820 0.030 0.000 2.540 283 A HA 0.198 4.518 4.320 -0.001 0.000 0.239 283 A C 0.261 177.874 177.584 0.049 0.000 1.061 283 A CA -0.084 51.979 52.037 0.043 0.000 0.758 283 A CB -0.364 18.660 19.000 0.040 0.000 0.991 283 A HN 0.373 nan 8.150 nan 0.000 0.502 284 V N 2.830 122.784 119.914 0.067 0.000 2.481 284 V HA 0.424 4.544 4.120 -0.001 0.000 0.286 284 V C 0.512 176.666 176.094 0.101 0.000 1.042 284 V CA -0.193 62.146 62.300 0.064 0.000 0.928 284 V CB 1.724 33.580 31.823 0.054 0.000 0.986 284 V HN 0.946 nan 8.190 nan 0.000 0.462 285 T N 3.625 118.222 114.554 0.072 0.000 2.779 285 T HA 0.319 4.668 4.350 -0.001 0.000 0.280 285 T C -0.056 174.659 174.700 0.024 0.000 0.987 285 T CA -0.340 61.819 62.100 0.098 0.000 0.966 285 T CB 0.766 69.657 68.868 0.039 0.000 0.933 285 T HN 0.755 nan 8.240 nan 0.000 0.442 286 c N 3.574 122.176 118.600 0.003 0.000 2.689 286 c HA 0.643 5.212 4.570 -0.001 0.000 0.409 286 c C 1.367 175.291 174.090 -0.277 0.000 1.293 286 c CA -0.638 55.590 56.329 -0.169 0.000 2.136 286 c CB -0.533 41.784 42.510 -0.322 0.000 2.719 286 c HN 1.034 nan 8.230 nan 0.000 0.644 287 T N -0.761 113.640 114.554 -0.255 0.000 2.883 287 T HA 0.592 4.941 4.350 -0.001 0.000 0.296 287 T C -3.242 171.336 174.700 -0.203 0.000 1.117 287 T CA -1.723 60.237 62.100 -0.234 0.000 1.006 287 T CB 1.479 70.281 68.868 -0.109 0.000 1.191 287 T HN 0.332 nan 8.240 nan 0.000 0.508 288 P HA 0.220 nan 4.420 nan 0.000 0.269 288 P C -0.547 176.780 177.300 0.044 0.000 1.209 288 P CA -0.348 62.745 63.100 -0.011 0.000 0.776 288 P CB 0.241 31.942 31.700 0.003 0.000 0.876 289 N N 4.133 122.898 118.700 0.109 0.000 2.399 289 N HA 0.055 4.794 4.740 -0.001 0.000 0.259 289 N C -1.457 174.084 175.510 0.052 0.000 1.160 289 N CA -1.982 51.117 53.050 0.082 0.000 0.946 289 N CB -0.003 38.544 38.487 0.100 0.000 1.156 289 N HN 0.202 nan 8.380 nan 0.000 0.489 290 P HA -0.093 nan 4.420 nan 0.000 0.225 290 P C 0.361 177.676 177.300 0.025 0.000 1.148 290 P CA 1.013 64.128 63.100 0.025 0.000 0.779 290 P CB 0.425 32.135 31.700 0.016 0.000 0.780 291 Q N -0.773 119.045 119.800 0.029 0.000 2.403 291 Q HA 0.064 4.404 4.340 -0.001 0.000 0.203 291 Q C 0.820 176.837 176.000 0.028 0.000 0.932 291 Q CA 0.160 55.979 55.803 0.027 0.000 0.945 291 Q CB 0.190 28.944 28.738 0.027 0.000 1.045 291 Q HN 0.338 nan 8.270 nan 0.000 0.511 292 R N 1.481 122.000 120.500 0.032 0.000 2.246 292 R HA 0.231 4.570 4.340 -0.001 0.000 0.332 292 R C -0.908 175.405 176.300 0.023 0.000 0.974 292 R CA -0.367 55.751 56.100 0.029 0.000 0.837 292 R CB 0.427 30.749 30.300 0.036 0.000 1.145 292 R HN -0.073 nan 8.270 nan 0.000 0.467 293 N N 2.263 120.973 118.700 0.018 0.000 2.513 293 N HA -0.019 4.721 4.740 -0.001 0.000 0.268 293 N C 0.195 175.707 175.510 0.003 0.000 1.180 293 N CA -0.019 53.039 53.050 0.013 0.000 0.948 293 N CB 0.968 39.463 38.487 0.014 0.000 1.083 293 N HN 0.494 nan 8.380 nan 0.000 0.455 294 D N -0.131 120.270 120.400 0.001 0.000 2.221 294 D HA -0.163 4.476 4.640 -0.001 0.000 0.204 294 D C 1.537 177.824 176.300 -0.021 0.000 0.982 294 D CA 1.140 55.135 54.000 -0.008 0.000 0.857 294 D CB -0.253 40.545 40.800 -0.004 0.000 0.934 294 D HN 0.607 nan 8.370 nan 0.000 0.475 295 S N -0.287 115.405 115.700 -0.012 0.000 2.469 295 S HA -0.086 4.383 4.470 -0.001 0.000 0.238 295 S C 1.098 175.678 174.600 -0.034 0.000 0.998 295 S CA 0.100 58.291 58.200 -0.014 0.000 0.957 295 S CB -0.335 62.870 63.200 0.009 0.000 0.764 295 S HN -0.022 nan 8.310 nan 0.000 0.514 296 V N 5.358 125.249 119.914 -0.039 0.000 2.439 296 V HA 0.274 4.394 4.120 -0.001 0.000 0.271 296 V C -1.909 174.076 176.094 -0.182 0.000 1.040 296 V CA -1.995 60.256 62.300 -0.082 0.000 1.002 296 V CB 0.222 32.026 31.823 -0.031 0.000 1.000 296 V HN 0.340 nan 8.190 nan 0.000 0.477 297 P HA 0.113 nan 4.420 nan 0.000 0.269 297 P C 0.148 177.283 177.300 -0.275 0.000 1.209 297 P CA 0.021 62.897 63.100 -0.374 0.000 0.776 297 P CB 0.448 31.760 31.700 -0.647 0.000 0.876 298 T N -0.330 114.111 114.554 -0.188 0.000 2.816 298 T HA 0.116 4.465 4.350 -0.001 0.000 0.282 298 T C 1.278 175.890 174.700 -0.146 0.000 0.993 298 T CA -0.692 61.325 62.100 -0.139 0.000 0.994 298 T CB 0.303 69.112 68.868 -0.099 0.000 1.025 298 T HN 0.146 nan 8.240 nan 0.000 0.529 299 L N 1.379 122.530 121.223 -0.119 0.000 2.079 299 L HA 0.080 4.419 4.340 -0.001 0.000 0.210 299 L C 2.761 179.566 176.870 -0.107 0.000 1.081 299 L CA 2.329 57.104 54.840 -0.109 0.000 0.752 299 L CB -1.560 40.437 42.059 -0.104 0.000 0.896 299 L HN 0.951 nan 8.230 nan 0.000 0.433 300 A N -1.376 121.382 122.820 -0.103 0.000 1.873 300 A HA -0.245 4.075 4.320 -0.001 0.000 0.215 300 A C 2.170 179.698 177.584 -0.093 0.000 1.186 300 A CA 1.691 53.674 52.037 -0.091 0.000 0.616 300 A CB -0.520 18.434 19.000 -0.077 0.000 0.823 300 A HN 0.611 nan 8.150 nan 0.000 0.442 301 Q N -0.875 118.863 119.800 -0.104 0.000 2.061 301 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 301 Q C 2.265 178.189 176.000 -0.127 0.000 0.984 301 Q CA 1.805 57.540 55.803 -0.112 0.000 0.846 301 Q CB -0.317 28.341 28.738 -0.132 0.000 0.902 301 Q HN 0.692 nan 8.270 nan 0.000 0.421 302 M N -0.170 119.340 119.600 -0.149 0.000 2.108 302 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 302 M C 2.198 178.438 176.300 -0.100 0.000 1.066 302 M CA 1.468 56.693 55.300 -0.125 0.000 1.107 302 M CB -0.448 32.083 32.600 -0.116 0.000 1.356 302 M HN 0.216 nan 8.290 nan 0.000 0.406 303 T N 0.118 114.610 114.554 -0.103 0.000 2.746 303 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 303 T C 1.309 175.932 174.700 -0.129 0.000 1.039 303 T CA 1.351 63.385 62.100 -0.110 0.000 1.142 303 T CB -0.372 68.437 68.868 -0.098 0.000 0.866 303 T HN 0.315 nan 8.240 nan 0.000 0.444 304 D N 0.927 121.262 120.400 -0.109 0.000 2.137 304 D HA -0.117 4.522 4.640 -0.001 0.000 0.189 304 D C 2.218 178.442 176.300 -0.127 0.000 0.998 304 D CA 1.336 55.273 54.000 -0.104 0.000 0.839 304 D CB -0.279 40.475 40.800 -0.078 0.000 0.962 304 D HN 0.166 nan 8.370 nan 0.000 0.446 305 K N 1.003 121.336 120.400 -0.111 0.000 2.063 305 K HA -0.059 4.261 4.320 -0.001 0.000 0.208 305 K C 1.825 178.336 176.600 -0.148 0.000 1.048 305 K CA 1.637 57.860 56.287 -0.107 0.000 0.928 305 K CB -0.752 31.704 32.500 -0.073 0.000 0.713 305 K HN 0.059 nan 8.250 nan 0.000 0.442 306 A N 0.845 123.568 122.820 -0.162 0.000 1.865 306 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 306 A C 2.324 179.675 177.584 -0.387 0.000 1.191 306 A CA 2.052 53.956 52.037 -0.222 0.000 0.623 306 A CB -0.839 18.051 19.000 -0.184 0.000 0.826 306 A HN 0.363 nan 8.150 nan 0.000 0.444 307 I N -0.588 119.731 120.570 -0.419 0.000 2.208 307 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 307 I C 2.626 178.418 176.117 -0.541 0.000 1.097 307 I CA 1.905 62.819 61.300 -0.643 0.000 1.363 307 I CB -0.395 37.262 38.000 -0.571 0.000 1.051 307 I HN 0.560 nan 8.210 nan 0.000 0.413 308 E N 1.376 121.389 120.200 -0.312 0.000 2.031 308 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 308 E C 2.355 178.840 176.600 -0.191 0.000 0.994 308 E CA 1.426 57.711 56.400 -0.191 0.000 0.800 308 E CB -0.034 29.596 29.700 -0.118 0.000 0.752 308 E HN 0.473 nan 8.360 nan 0.000 0.447 309 L N 0.270 121.368 121.223 -0.209 0.000 2.072 309 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 309 L C 2.512 179.250 176.870 -0.220 0.000 1.079 309 L CA 0.257 54.995 54.840 -0.169 0.000 0.752 309 L CB -0.250 41.728 42.059 -0.135 0.000 0.906 309 L HN 0.213 nan 8.230 nan 0.000 0.436 310 L N -0.119 120.865 121.223 -0.399 0.000 2.156 310 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 310 L C 2.777 179.410 176.870 -0.395 0.000 1.095 310 L CA 1.791 56.324 54.840 -0.513 0.000 0.770 310 L CB -1.028 40.435 42.059 -0.994 0.000 0.914 310 L HN 0.333 nan 8.230 nan 0.000 0.439 311 S N -1.668 113.794 115.700 -0.396 0.000 2.555 311 S HA -0.117 4.352 4.470 -0.001 0.000 0.230 311 S C 1.704 176.363 174.600 0.099 0.000 0.978 311 S CA 0.375 58.584 58.200 0.014 0.000 0.934 311 S CB -0.374 62.849 63.200 0.039 0.000 0.766 311 S HN 0.417 nan 8.310 nan 0.000 0.533 312 K N 1.492 121.901 120.400 0.015 0.000 2.365 312 K HA 0.090 4.409 4.320 -0.001 0.000 0.199 312 K C 0.624 177.261 176.600 0.062 0.000 1.045 312 K CA 0.160 56.468 56.287 0.036 0.000 0.962 312 K CB -0.200 32.301 32.500 0.002 0.000 0.759 312 K HN 0.346 nan 8.250 nan 0.000 0.469 313 N N 2.236 120.989 118.700 0.088 0.000 2.431 313 N HA -0.067 4.672 4.740 -0.001 0.000 0.265 313 N C 0.411 175.993 175.510 0.121 0.000 1.184 313 N CA 0.380 53.492 53.050 0.102 0.000 0.943 313 N CB 1.132 39.693 38.487 0.124 0.000 1.080 313 N HN 0.157 nan 8.380 nan 0.000 0.477 314 E N 3.126 123.377 120.200 0.084 0.000 2.118 314 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 314 E C 1.314 177.959 176.600 0.075 0.000 0.992 314 E CA 1.306 57.751 56.400 0.075 0.000 0.804 314 E CB 0.268 30.000 29.700 0.052 0.000 0.741 314 E HN 0.563 nan 8.360 nan 0.000 0.458 315 K N -1.021 119.423 120.400 0.074 0.000 2.243 315 K HA 0.067 4.386 4.320 -0.001 0.000 0.201 315 K C 0.316 176.958 176.600 0.071 0.000 1.051 315 K CA 0.856 57.180 56.287 0.062 0.000 0.970 315 K CB 0.565 33.097 32.500 0.052 0.000 0.755 315 K HN 0.216 nan 8.250 nan 0.000 0.465 316 G N -0.515 108.353 108.800 0.113 0.000 2.359 316 G HA2 0.172 4.132 3.960 -0.001 0.000 0.303 316 G HA3 0.172 4.132 3.960 -0.001 0.000 0.303 316 G C -1.471 173.557 174.900 0.213 0.000 1.293 316 G CA -0.546 44.621 45.100 0.111 0.000 0.964 316 G HN 0.242 nan 8.290 nan 0.000 0.531 317 F N -1.813 118.183 119.950 0.077 0.000 2.626 317 F HA 0.874 5.401 4.527 -0.001 0.000 0.311 317 F C -1.300 174.572 175.800 0.120 0.000 1.088 317 F CA -2.072 55.974 58.000 0.078 0.000 0.949 317 F CB 1.778 40.789 39.000 0.018 0.000 1.322 317 F HN 0.721 nan 8.300 nan 0.000 0.461 318 F N 3.896 123.994 119.950 0.246 0.000 2.444 318 F HA 0.785 5.311 4.527 -0.001 0.000 0.342 318 F C -1.858 174.107 175.800 0.275 0.000 1.121 318 F CA -1.236 56.864 58.000 0.168 0.000 0.997 318 F CB 1.678 40.733 39.000 0.091 0.000 1.130 318 F HN 0.678 nan 8.300 nan 0.000 0.454 319 L N 6.287 127.119 121.223 -0.652 0.000 2.406 319 L HA 0.461 4.801 4.340 -0.001 0.000 0.272 319 L C -1.296 175.144 176.870 -0.718 0.000 0.980 319 L CA -0.278 54.293 54.840 -0.449 0.000 0.831 319 L CB 1.819 43.839 42.059 -0.065 0.000 1.253 319 L HN 0.752 nan 8.230 nan 0.000 0.406 320 Q N 3.502 123.036 119.800 -0.443 0.000 2.256 320 Q HA 0.758 5.097 4.340 -0.001 0.000 0.257 320 Q C -1.781 174.176 176.000 -0.072 0.000 0.936 320 Q CA -0.714 54.982 55.803 -0.178 0.000 0.903 320 Q CB 1.842 30.656 28.738 0.126 0.000 1.263 320 Q HN 0.620 nan 8.270 nan 0.000 0.440 321 V N 3.759 123.628 119.914 -0.075 0.000 2.525 321 V HA 0.365 4.485 4.120 -0.001 0.000 0.299 321 V C -0.858 175.207 176.094 -0.050 0.000 1.034 321 V CA -0.730 61.535 62.300 -0.059 0.000 0.863 321 V CB 1.695 33.466 31.823 -0.086 0.000 0.999 321 V HN 0.811 nan 8.190 nan 0.000 0.423 322 E N 3.160 123.349 120.200 -0.019 0.000 2.155 322 E HA 0.515 4.864 4.350 -0.001 0.000 0.264 322 E C 0.232 176.814 176.600 -0.030 0.000 0.886 322 E CA -0.603 55.791 56.400 -0.010 0.000 0.752 322 E CB 1.779 31.508 29.700 0.049 0.000 1.133 322 E HN 0.877 nan 8.360 nan 0.000 0.414 323 G N 3.302 112.065 108.800 -0.062 0.000 2.716 323 G HA2 0.289 4.249 3.960 -0.001 0.000 0.296 323 G HA3 0.289 4.249 3.960 -0.001 0.000 0.296 323 G C 0.658 175.532 174.900 -0.044 0.000 0.811 323 G CA 0.286 45.342 45.100 -0.074 0.000 1.758 323 G HN 0.558 nan 8.290 nan 0.000 0.512 324 A N 1.938 124.752 122.820 -0.009 0.000 2.021 324 A HA 0.154 4.474 4.320 -0.001 0.000 0.216 324 A C 2.271 179.878 177.584 0.040 0.000 1.163 324 A CA 1.199 53.254 52.037 0.031 0.000 0.676 324 A CB 0.202 19.233 19.000 0.052 0.000 0.818 324 A HN 0.476 nan 8.150 nan 0.000 0.453 325 S N -0.290 115.416 115.700 0.009 0.000 2.575 325 S HA 0.195 4.664 4.470 -0.001 0.000 0.215 325 S C 1.415 176.009 174.600 -0.009 0.000 0.966 325 S CA -0.136 58.075 58.200 0.018 0.000 0.911 325 S CB -0.399 62.805 63.200 0.007 0.000 0.780 325 S HN 0.536 nan 8.310 nan 0.000 0.514 326 I N 1.669 122.216 120.570 -0.038 0.000 2.127 326 I HA -0.258 3.912 4.170 -0.001 0.000 0.241 326 I C 2.380 178.469 176.117 -0.046 0.000 1.075 326 I CA 1.689 62.951 61.300 -0.064 0.000 1.334 326 I CB -0.372 37.578 38.000 -0.084 0.000 1.040 326 I HN 0.270 nan 8.210 nan 0.000 0.405 327 D N 0.958 121.376 120.400 0.030 0.000 2.097 327 D HA -0.195 4.444 4.640 -0.001 0.000 0.195 327 D C 2.163 178.580 176.300 0.195 0.000 0.989 327 D CA 1.540 55.623 54.000 0.139 0.000 0.827 327 D CB 0.096 41.065 40.800 0.282 0.000 0.966 327 D HN 0.193 nan 8.370 nan 0.000 0.456 328 K N -0.453 120.077 120.400 0.217 0.000 2.097 328 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 328 K C 2.270 178.953 176.600 0.139 0.000 1.050 328 K CA 0.822 57.260 56.287 0.251 0.000 0.938 328 K CB -0.011 32.584 32.500 0.158 0.000 0.718 328 K HN 0.230 nan 8.250 nan 0.000 0.442 329 Q N 0.816 120.639 119.800 0.038 0.000 2.245 329 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 329 Q C 1.619 177.570 176.000 -0.083 0.000 0.955 329 Q CA 0.979 56.772 55.803 -0.018 0.000 0.870 329 Q CB -0.083 28.637 28.738 -0.030 0.000 0.945 329 Q HN 0.332 nan 8.270 nan 0.000 0.461 330 D N 0.323 120.632 120.400 -0.152 0.000 2.097 330 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 330 D C 1.716 177.892 176.300 -0.206 0.000 0.989 330 D CA 0.926 54.758 54.000 -0.280 0.000 0.827 330 D CB 0.165 40.457 40.800 -0.846 0.000 0.966 330 D HN 0.324 nan 8.370 nan 0.000 0.456 331 H N 0.037 119.094 119.070 -0.022 0.000 2.352 331 H HA -0.071 4.485 4.556 -0.001 0.000 0.299 331 H C 1.631 176.963 175.328 0.005 0.000 1.097 331 H CA 1.412 57.548 56.048 0.147 0.000 1.311 331 H CB -0.098 29.772 29.762 0.180 0.000 1.377 331 H HN 0.140 nan 8.280 nan 0.000 0.504 332 A N 0.288 123.142 122.820 0.057 0.000 2.259 332 A HA 0.412 4.732 4.320 -0.001 0.000 0.208 332 A C 1.471 178.934 177.584 -0.201 0.000 1.201 332 A CA 0.728 52.740 52.037 -0.041 0.000 0.824 332 A CB -0.299 18.689 19.000 -0.020 0.000 0.838 332 A HN 0.431 nan 8.150 nan 0.000 0.485 333 A N -0.075 122.481 122.820 -0.439 0.000 2.687 333 A HA -0.182 4.137 4.320 -0.001 0.000 0.299 333 A C 0.168 177.342 177.584 -0.684 0.000 1.497 333 A CA 0.912 52.322 52.037 -1.044 0.000 0.751 333 A CB -2.304 16.313 19.000 -0.639 0.000 1.048 333 A HN 0.595 nan 8.150 nan 0.000 0.464 334 N N -0.497 117.956 118.700 -0.412 0.000 2.626 334 N HA 0.415 5.154 4.740 -0.001 0.000 0.249 334 N C -2.043 173.443 175.510 -0.039 0.000 1.021 334 N CA -1.699 51.259 53.050 -0.153 0.000 0.886 334 N CB 1.376 39.812 38.487 -0.084 0.000 1.149 334 N HN 0.052 nan 8.380 nan 0.000 0.517 335 P HA -0.008 nan 4.420 nan 0.000 0.217 335 P C 1.297 178.613 177.300 0.027 0.000 1.150 335 P CA 0.812 63.977 63.100 0.107 0.000 0.832 335 P CB 0.427 32.209 31.700 0.136 0.000 0.787 336 c N -0.858 117.755 118.600 0.022 0.000 2.432 336 c HA -0.024 4.545 4.570 -0.001 0.000 0.277 336 c C 2.972 177.146 174.090 0.139 0.000 1.249 336 c CA 1.555 57.936 56.329 0.088 0.000 1.725 336 c CB -1.983 40.576 42.510 0.082 0.000 2.028 336 c HN 0.282 nan 8.230 nan 0.000 0.477 337 G N -0.527 108.314 108.800 0.068 0.000 2.476 337 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.218 337 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.218 337 G C 1.573 176.444 174.900 -0.047 0.000 1.164 337 G CA 1.154 46.268 45.100 0.024 0.000 0.768 337 G HN 0.682 nan 8.290 nan 0.000 0.560 338 Q N -0.109 119.669 119.800 -0.038 0.000 2.020 338 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 338 Q C 2.645 178.578 176.000 -0.111 0.000 0.982 338 Q CA 1.269 57.037 55.803 -0.060 0.000 0.838 338 Q CB -0.222 28.513 28.738 -0.004 0.000 0.899 338 Q HN 0.556 nan 8.270 nan 0.000 0.423 339 I N 0.537 121.050 120.570 -0.095 0.000 2.179 339 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 339 I C 2.408 178.256 176.117 -0.449 0.000 1.088 339 I CA 1.200 62.413 61.300 -0.145 0.000 1.357 339 I CB -0.696 37.280 38.000 -0.040 0.000 1.051 339 I HN 0.385 nan 8.210 nan 0.000 0.409 340 G N 0.417 108.809 108.800 -0.680 0.000 2.469 340 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 340 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 340 G C 1.526 175.966 174.900 -0.767 0.000 1.136 340 G CA 0.687 44.964 45.100 -1.372 0.000 0.759 340 G HN 0.309 nan 8.290 nan 0.000 0.562 341 E N 0.349 120.295 120.200 -0.423 0.000 2.285 341 E HA -0.030 4.319 4.350 -0.001 0.000 0.194 341 E C 2.678 179.110 176.600 -0.280 0.000 0.997 341 E CA 0.939 57.167 56.400 -0.287 0.000 0.845 341 E CB -0.480 29.116 29.700 -0.174 0.000 0.782 341 E HN 0.376 nan 8.360 nan 0.000 0.491 342 T N 0.977 115.354 114.554 -0.296 0.000 2.770 342 T HA -0.063 4.286 4.350 -0.001 0.000 0.263 342 T C 2.207 176.658 174.700 -0.415 0.000 1.039 342 T CA 0.979 62.894 62.100 -0.307 0.000 1.142 342 T CB -0.246 68.490 68.868 -0.220 0.000 0.868 342 T HN -0.036 nan 8.240 nan 0.000 0.435 343 V N 2.192 121.868 119.914 -0.396 0.000 2.282 343 V HA -0.245 3.874 4.120 -0.001 0.000 0.249 343 V C 2.424 178.342 176.094 -0.293 0.000 1.057 343 V CA 2.212 64.315 62.300 -0.329 0.000 1.032 343 V CB -0.738 30.902 31.823 -0.305 0.000 0.645 343 V HN 0.515 nan 8.190 nan 0.000 0.447 344 D N -0.276 119.938 120.400 -0.311 0.000 2.104 344 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 344 D C 1.966 178.141 176.300 -0.209 0.000 0.994 344 D CA 1.502 55.365 54.000 -0.229 0.000 0.830 344 D CB -0.179 40.486 40.800 -0.225 0.000 0.959 344 D HN 0.282 nan 8.370 nan 0.000 0.452 345 L N 0.683 121.762 121.223 -0.240 0.000 2.046 345 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 345 L C 1.776 178.491 176.870 -0.258 0.000 1.077 345 L CA 2.245 56.947 54.840 -0.229 0.000 0.747 345 L CB -1.086 40.831 42.059 -0.236 0.000 0.896 345 L HN 0.107 nan 8.230 nan 0.000 0.432 346 D N -0.828 119.357 120.400 -0.358 0.000 2.133 346 D HA -0.249 4.390 4.640 -0.001 0.000 0.195 346 D C 1.935 178.108 176.300 -0.212 0.000 0.997 346 D CA 1.700 55.476 54.000 -0.372 0.000 0.840 346 D CB -0.015 40.436 40.800 -0.581 0.000 0.947 346 D HN 0.580 nan 8.370 nan 0.000 0.452 347 E N -0.092 120.009 120.200 -0.165 0.000 2.058 347 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 347 E C 2.227 178.766 176.600 -0.101 0.000 0.997 347 E CA 1.070 57.407 56.400 -0.105 0.000 0.801 347 E CB -0.246 29.404 29.700 -0.084 0.000 0.746 347 E HN 0.409 nan 8.360 nan 0.000 0.450 348 A N 0.966 123.715 122.820 -0.118 0.000 1.908 348 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 348 A C 2.512 180.037 177.584 -0.098 0.000 1.181 348 A CA 1.298 53.272 52.037 -0.104 0.000 0.627 348 A CB -0.691 18.242 19.000 -0.112 0.000 0.818 348 A HN 0.129 nan 8.150 nan 0.000 0.445 349 V N -0.030 119.810 119.914 -0.123 0.000 2.407 349 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 349 V C 2.611 178.654 176.094 -0.086 0.000 1.055 349 V CA 2.214 64.446 62.300 -0.113 0.000 1.049 349 V CB -0.977 30.755 31.823 -0.151 0.000 0.662 349 V HN 0.636 nan 8.190 nan 0.000 0.455 350 Q N -0.402 119.345 119.800 -0.087 0.000 2.061 350 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 350 Q C 2.592 178.573 176.000 -0.031 0.000 0.984 350 Q CA 1.414 57.181 55.803 -0.061 0.000 0.846 350 Q CB -0.255 28.453 28.738 -0.051 0.000 0.902 350 Q HN 0.507 nan 8.270 nan 0.000 0.421 351 R N 0.331 120.816 120.500 -0.026 0.000 2.091 351 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 351 R C 2.143 178.473 176.300 0.050 0.000 1.136 351 R CA 1.380 57.482 56.100 0.004 0.000 0.959 351 R CB -1.017 29.270 30.300 -0.022 0.000 0.856 351 R HN 0.293 nan 8.270 nan 0.000 0.437 352 A N 1.293 124.129 122.820 0.027 0.000 1.877 352 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 352 A C 2.431 180.093 177.584 0.129 0.000 1.186 352 A CA 1.141 53.228 52.037 0.083 0.000 0.620 352 A CB -0.568 18.449 19.000 0.027 0.000 0.822 352 A HN 0.192 nan 8.150 nan 0.000 0.443 353 L N -0.869 120.369 121.223 0.025 0.000 2.109 353 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 353 L C 2.551 179.391 176.870 -0.049 0.000 1.086 353 L CA 1.436 56.240 54.840 -0.060 0.000 0.760 353 L CB -0.590 41.364 42.059 -0.174 0.000 0.910 353 L HN 0.478 nan 8.230 nan 0.000 0.437 354 E N -0.177 120.025 120.200 0.003 0.000 2.077 354 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 354 E C 1.966 178.605 176.600 0.064 0.000 0.989 354 E CA 1.369 57.780 56.400 0.017 0.000 0.800 354 E CB -0.219 29.500 29.700 0.032 0.000 0.746 354 E HN 0.329 nan 8.360 nan 0.000 0.452 355 F N 1.725 121.684 119.950 0.015 0.000 2.069 355 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 355 F C 2.234 178.078 175.800 0.073 0.000 1.113 355 F CA 1.648 59.678 58.000 0.050 0.000 1.214 355 F CB -0.519 38.528 39.000 0.077 0.000 0.978 355 F HN -0.031 nan 8.300 nan 0.000 0.474 356 A N -0.091 122.757 122.820 0.047 0.000 1.933 356 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 356 A C 2.249 179.849 177.584 0.026 0.000 1.175 356 A CA 1.895 53.947 52.037 0.024 0.000 0.628 356 A CB -0.821 18.350 19.000 0.285 0.000 0.814 356 A HN 0.468 nan 8.150 nan 0.000 0.444 357 K N -0.360 120.065 120.400 0.042 0.000 2.103 357 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 357 K C 2.054 178.634 176.600 -0.033 0.000 1.048 357 K CA 1.904 58.219 56.287 0.048 0.000 0.930 357 K CB -0.094 32.384 32.500 -0.036 0.000 0.716 357 K HN 0.488 nan 8.250 nan 0.000 0.444 358 K N -0.139 120.187 120.400 -0.125 0.000 2.098 358 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 358 K C 2.088 178.579 176.600 -0.182 0.000 1.051 358 K CA 0.720 56.929 56.287 -0.129 0.000 0.957 358 K CB 0.097 32.526 32.500 -0.118 0.000 0.738 358 K HN 0.067 nan 8.250 nan 0.000 0.447 359 E N 0.201 120.188 120.200 -0.354 0.000 2.046 359 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 359 E C 1.226 177.712 176.600 -0.190 0.000 0.982 359 E CA 1.496 57.689 56.400 -0.344 0.000 0.800 359 E CB 0.159 29.441 29.700 -0.696 0.000 0.756 359 E HN 0.423 nan 8.360 nan 0.000 0.449 360 G N 0.869 109.574 108.800 -0.159 0.000 2.176 360 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.253 360 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.253 360 G C 0.508 175.346 174.900 -0.104 0.000 0.979 360 G CA 0.479 45.522 45.100 -0.095 0.000 0.641 360 G HN 0.335 nan 8.290 nan 0.000 0.530 361 N N 0.643 119.282 118.700 -0.102 0.000 2.365 361 N HA 0.186 4.925 4.740 -0.001 0.000 0.257 361 N C -0.510 174.956 175.510 -0.074 0.000 1.287 361 N CA 0.266 53.267 53.050 -0.082 0.000 0.882 361 N CB 1.164 39.617 38.487 -0.056 0.000 1.250 361 N HN 0.285 nan 8.380 nan 0.000 0.507 362 T N 1.458 115.968 114.554 -0.074 0.000 2.792 362 T HA 0.310 4.659 4.350 -0.001 0.000 0.280 362 T C -0.473 174.214 174.700 -0.021 0.000 0.990 362 T CA -0.472 61.609 62.100 -0.033 0.000 0.960 362 T CB 2.022 70.927 68.868 0.062 0.000 0.939 362 T HN -0.010 nan 8.240 nan 0.000 0.439 363 L N 5.478 126.688 121.223 -0.022 0.000 2.257 363 L HA 0.637 4.977 4.340 -0.001 0.000 0.290 363 L C -0.916 175.970 176.870 0.026 0.000 1.044 363 L CA -0.337 54.498 54.840 -0.009 0.000 0.810 363 L CB 0.570 42.632 42.059 0.005 0.000 1.193 363 L HN 0.425 nan 8.230 nan 0.000 0.425 364 V N 7.072 127.032 119.914 0.077 0.000 2.417 364 V HA 0.518 4.637 4.120 -0.001 0.000 0.291 364 V C 0.087 176.200 176.094 0.031 0.000 1.024 364 V CA -0.427 61.915 62.300 0.070 0.000 0.861 364 V CB 1.544 33.447 31.823 0.133 0.000 0.985 364 V HN 0.637 nan 8.190 nan 0.000 0.436 365 I N 4.729 125.280 120.570 -0.031 0.000 2.509 365 I HA 0.610 4.779 4.170 -0.001 0.000 0.293 365 I C -0.901 175.141 176.117 -0.125 0.000 1.020 365 I CA -0.885 60.370 61.300 -0.075 0.000 1.088 365 I CB 2.328 40.273 38.000 -0.092 0.000 1.267 365 I HN 0.272 nan 8.210 nan 0.000 0.430 366 V N 4.505 124.333 119.914 -0.143 0.000 2.443 366 V HA 0.678 4.797 4.120 -0.001 0.000 0.293 366 V C -0.206 175.757 176.094 -0.219 0.000 1.021 366 V CA -0.250 61.946 62.300 -0.173 0.000 0.848 366 V CB 1.595 33.333 31.823 -0.142 0.000 0.998 366 V HN 0.905 nan 8.190 nan 0.000 0.424 367 T N 2.700 117.098 114.554 -0.260 0.000 2.637 367 T HA 0.856 5.206 4.350 -0.001 0.000 0.303 367 T C -1.371 173.188 174.700 -0.235 0.000 1.288 367 T CA 0.381 62.310 62.100 -0.284 0.000 1.040 367 T CB 1.887 70.476 68.868 -0.465 0.000 1.644 367 T HN 1.101 nan 8.240 nan 0.000 0.480 368 A N 0.445 123.160 122.820 -0.174 0.000 2.430 368 A HA 0.666 4.986 4.320 -0.001 0.000 0.300 368 A C 0.455 177.999 177.584 -0.067 0.000 1.124 368 A CA 0.036 51.978 52.037 -0.158 0.000 0.766 368 A CB 1.239 20.137 19.000 -0.169 0.000 1.328 368 A HN 0.871 nan 8.150 nan 0.000 0.424 369 D N -0.410 119.905 120.400 -0.141 0.000 2.277 369 D HA 0.103 4.742 4.640 -0.001 0.000 0.208 369 D C 0.415 176.546 176.300 -0.282 0.000 0.962 369 D CA 1.864 55.878 54.000 0.023 0.000 0.865 369 D CB -0.309 40.592 40.800 0.168 0.000 0.939 369 D HN 0.816 nan 8.370 nan 0.000 0.510 370 H N -3.117 115.720 119.070 -0.388 0.000 2.894 370 H HA 0.661 5.217 4.556 -0.001 0.000 0.282 370 H C -1.252 173.840 175.328 -0.394 0.000 1.448 370 H CA -0.862 54.653 56.048 -0.890 0.000 1.158 370 H CB 0.448 29.863 29.762 -0.578 0.000 1.818 370 H HN 0.057 nan 8.280 nan 0.000 0.493 371 A N 0.280 123.111 122.820 0.018 0.000 2.249 371 A HA 0.571 4.891 4.320 -0.001 0.000 0.281 371 A C -0.361 177.372 177.584 0.249 0.000 1.127 371 A CA 0.015 52.152 52.037 0.167 0.000 0.833 371 A CB 0.389 19.526 19.000 0.227 0.000 1.140 371 A HN 0.795 nan 8.150 nan 0.000 0.502 372 H N -2.585 116.562 119.070 0.127 0.000 3.448 372 H HA 0.614 5.169 4.556 -0.001 0.000 0.311 372 H C 1.050 176.434 175.328 0.092 0.000 1.666 372 H CA 0.211 56.329 56.048 0.117 0.000 1.221 372 H CB 1.506 31.312 29.762 0.073 0.000 1.749 372 H HN 0.597 nan 8.280 nan 0.000 0.659 373 A N 0.258 123.389 122.820 0.519 0.000 1.898 373 A HA 0.012 4.331 4.320 -0.001 0.000 0.214 373 A C 0.851 178.465 177.584 0.051 0.000 1.183 373 A CA 0.997 53.206 52.037 0.287 0.000 0.622 373 A CB -0.699 18.544 19.000 0.406 0.000 0.824 373 A HN 0.541 nan 8.150 nan 0.000 0.444 374 S N 0.305 115.961 115.700 -0.074 0.000 2.549 374 S HA 0.368 4.838 4.470 -0.001 0.000 0.286 374 S C -0.315 174.149 174.600 -0.227 0.000 1.314 374 S CA -0.268 57.662 58.200 -0.450 0.000 1.062 374 S CB 0.477 63.410 63.200 -0.446 0.000 0.865 374 S HN 0.505 nan 8.310 nan 0.000 0.498 375 Q N 1.674 121.316 119.800 -0.263 0.000 2.397 375 Q HA 0.524 4.864 4.340 -0.001 0.000 0.275 375 Q C -0.971 174.964 176.000 -0.109 0.000 1.090 375 Q CA -0.703 55.027 55.803 -0.122 0.000 0.809 375 Q CB 2.235 30.931 28.738 -0.069 0.000 1.362 375 Q HN 0.746 nan 8.270 nan 0.000 0.431 376 I N 2.562 123.103 120.570 -0.048 0.000 2.325 376 I HA 0.316 4.485 4.170 -0.001 0.000 0.291 376 I C 0.002 176.114 176.117 -0.008 0.000 1.019 376 I CA -0.649 60.640 61.300 -0.018 0.000 1.302 376 I CB 0.746 38.749 38.000 0.004 0.000 1.401 376 I HN 0.312 nan 8.210 nan 0.000 0.485 377 V N 3.047 122.959 119.914 -0.003 0.000 3.141 377 V HA 0.868 4.987 4.120 -0.001 0.000 0.312 377 V C 0.202 176.302 176.094 0.009 0.000 1.157 377 V CA -1.078 61.225 62.300 0.004 0.000 1.041 377 V CB 1.599 33.424 31.823 0.005 0.000 1.071 377 V HN 0.741 nan 8.190 nan 0.000 0.441 378 A N 1.860 124.685 122.820 0.008 0.000 2.498 378 A HA 0.524 4.843 4.320 -0.001 0.000 0.239 378 A C -1.246 176.341 177.584 0.005 0.000 1.068 378 A CA -0.478 51.563 52.037 0.006 0.000 0.766 378 A CB -0.425 18.577 19.000 0.004 0.000 1.003 378 A HN 0.863 nan 8.150 nan 0.000 0.497 379 P HA -0.171 nan 4.420 nan 0.000 0.217 379 P C 0.432 177.729 177.300 -0.006 0.000 1.148 379 P CA 1.788 64.891 63.100 0.004 0.000 0.828 379 P CB 0.044 31.747 31.700 0.004 0.000 0.783 380 D N -2.654 117.738 120.400 -0.012 0.000 2.395 380 D HA 0.011 4.650 4.640 -0.001 0.000 0.226 380 D C -0.166 176.114 176.300 -0.033 0.000 1.146 380 D CA -0.037 53.947 54.000 -0.027 0.000 0.830 380 D CB -1.243 39.542 40.800 -0.026 0.000 0.958 380 D HN -0.034 nan 8.370 nan 0.000 0.501 381 T N 0.944 115.486 114.554 -0.020 0.000 2.940 381 T HA 0.013 4.362 4.350 -0.001 0.000 0.309 381 T C 0.166 174.844 174.700 -0.036 0.000 1.056 381 T CA 0.126 62.218 62.100 -0.013 0.000 1.137 381 T CB 1.070 69.942 68.868 0.007 0.000 0.976 381 T HN 0.071 nan 8.240 nan 0.000 0.547 382 K N 1.964 122.346 120.400 -0.030 0.000 2.464 382 K HA 0.588 4.907 4.320 -0.001 0.000 0.252 382 K C -0.756 175.879 176.600 0.058 0.000 1.000 382 K CA -0.471 55.784 56.287 -0.054 0.000 0.951 382 K CB 0.638 33.087 32.500 -0.085 0.000 1.183 382 K HN 0.712 nan 8.250 nan 0.000 0.445 383 A N 3.573 126.463 122.820 0.117 0.000 2.322 383 A HA 0.606 4.925 4.320 -0.001 0.000 0.327 383 A C -2.034 175.704 177.584 0.256 0.000 1.134 383 A CA -1.265 50.863 52.037 0.152 0.000 0.831 383 A CB 0.826 19.898 19.000 0.121 0.000 1.288 383 A HN 0.602 nan 8.150 nan 0.000 0.472 384 P HA 0.116 nan 4.420 nan 0.000 0.240 384 P C 0.827 178.288 177.300 0.267 0.000 1.190 384 P CA 1.099 64.367 63.100 0.280 0.000 0.781 384 P CB 0.416 32.206 31.700 0.149 0.000 0.931 385 G N 0.337 109.281 108.800 0.240 0.000 2.849 385 G HA2 0.542 4.502 3.960 -0.001 0.000 0.174 385 G HA3 0.542 4.502 3.960 -0.001 0.000 0.174 385 G C -0.712 174.351 174.900 0.272 0.000 1.370 385 G CA -0.652 44.576 45.100 0.214 0.000 1.040 385 G HN 0.030 nan 8.290 nan 0.000 0.582 386 L N 1.130 122.497 121.223 0.240 0.000 2.289 386 L HA 0.553 4.892 4.340 -0.001 0.000 0.285 386 L C 0.428 177.454 176.870 0.260 0.000 1.049 386 L CA -0.568 54.412 54.840 0.232 0.000 0.804 386 L CB 1.540 43.707 42.059 0.181 0.000 1.195 386 L HN 0.717 nan 8.230 nan 0.000 0.428 387 T N 0.259 114.932 114.554 0.199 0.000 2.865 387 T HA 0.629 4.979 4.350 -0.001 0.000 0.294 387 T C -0.955 173.832 174.700 0.145 0.000 1.119 387 T CA -0.841 61.365 62.100 0.176 0.000 1.007 387 T CB 2.568 71.505 68.868 0.115 0.000 1.225 387 T HN 0.624 nan 8.240 nan 0.000 0.515 388 Q N -0.014 119.864 119.800 0.130 0.000 2.327 388 Q HA 0.607 4.946 4.340 -0.001 0.000 0.265 388 Q C -1.798 174.254 176.000 0.088 0.000 0.993 388 Q CA -0.886 54.980 55.803 0.105 0.000 0.885 388 Q CB 2.009 30.820 28.738 0.122 0.000 1.379 388 Q HN 1.200 nan 8.270 nan 0.000 0.408 389 A N 3.920 126.782 122.820 0.070 0.000 2.309 389 A HA 0.730 5.050 4.320 -0.001 0.000 0.298 389 A C -1.150 176.486 177.584 0.088 0.000 1.165 389 A CA -0.335 51.742 52.037 0.068 0.000 0.821 389 A CB 0.379 19.407 19.000 0.047 0.000 1.102 389 A HN 0.641 nan 8.150 nan 0.000 0.500 390 L N 2.442 123.735 121.223 0.117 0.000 2.365 390 L HA 0.366 4.705 4.340 -0.001 0.000 0.273 390 L C -0.323 176.654 176.870 0.178 0.000 1.000 390 L CA -0.747 54.204 54.840 0.185 0.000 0.819 390 L CB 1.921 44.140 42.059 0.266 0.000 1.284 390 L HN 0.597 nan 8.230 nan 0.000 0.418 391 N N 1.656 120.457 118.700 0.168 0.000 2.411 391 N HA 0.218 4.957 4.740 -0.001 0.000 0.259 391 N C -0.130 175.344 175.510 -0.059 0.000 1.103 391 N CA -0.115 52.968 53.050 0.055 0.000 0.954 391 N CB 1.402 39.903 38.487 0.024 0.000 1.085 391 N HN 0.705 nan 8.380 nan 0.000 0.485 392 T N -1.471 113.007 114.554 -0.127 0.000 2.881 392 T HA 0.222 4.572 4.350 -0.001 0.000 0.278 392 T C 1.350 175.855 174.700 -0.324 0.000 0.982 392 T CA -0.701 61.202 62.100 -0.328 0.000 0.989 392 T CB 1.663 70.448 68.868 -0.138 0.000 1.058 392 T HN 0.382 nan 8.240 nan 0.000 0.529 393 K N 0.041 120.222 120.400 -0.366 0.000 2.228 393 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 393 K C 1.243 177.765 176.600 -0.130 0.000 1.045 393 K CA 1.934 58.093 56.287 -0.214 0.000 0.931 393 K CB -0.297 32.106 32.500 -0.162 0.000 0.727 393 K HN 0.580 nan 8.250 nan 0.000 0.458 394 D N -0.784 119.551 120.400 -0.108 0.000 2.347 394 D HA -0.013 4.627 4.640 -0.001 0.000 0.215 394 D C 0.901 177.166 176.300 -0.059 0.000 0.976 394 D CA 1.192 55.151 54.000 -0.069 0.000 0.884 394 D CB 0.258 41.028 40.800 -0.051 0.000 0.915 394 D HN 0.508 nan 8.370 nan 0.000 0.526 395 G N 0.528 109.286 108.800 -0.071 0.000 2.160 395 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.244 395 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.244 395 G C 0.206 175.085 174.900 -0.036 0.000 1.022 395 G CA 0.287 45.355 45.100 -0.053 0.000 0.741 395 G HN 0.645 nan 8.290 nan 0.000 0.508 396 A N -1.267 121.533 122.820 -0.034 0.000 2.479 396 A HA 0.900 5.220 4.320 -0.001 0.000 0.296 396 A C -0.101 177.482 177.584 -0.003 0.000 1.121 396 A CA -0.310 51.717 52.037 -0.016 0.000 0.743 396 A CB 1.981 20.974 19.000 -0.013 0.000 1.323 396 A HN 1.189 nan 8.150 nan 0.000 0.415 397 V N 1.944 121.864 119.914 0.010 0.000 2.546 397 V HA 0.423 4.542 4.120 -0.001 0.000 0.284 397 V C 0.226 176.343 176.094 0.038 0.000 1.050 397 V CA 0.040 62.357 62.300 0.029 0.000 0.981 397 V CB 1.175 33.013 31.823 0.025 0.000 0.990 397 V HN 0.884 nan 8.190 nan 0.000 0.474 398 M N 5.726 125.366 119.600 0.065 0.000 2.311 398 M HA 0.614 5.094 4.480 -0.001 0.000 0.325 398 M C -1.506 174.838 176.300 0.073 0.000 1.061 398 M CA -0.478 54.863 55.300 0.069 0.000 0.957 398 M CB 1.805 34.462 32.600 0.096 0.000 1.646 398 M HN 0.411 nan 8.290 nan 0.000 0.434 399 V N 6.140 126.084 119.914 0.050 0.000 2.427 399 V HA 0.473 4.592 4.120 -0.001 0.000 0.286 399 V C -0.159 175.955 176.094 0.033 0.000 1.034 399 V CA -0.457 61.871 62.300 0.047 0.000 0.893 399 V CB 1.669 33.512 31.823 0.034 0.000 0.982 399 V HN 0.950 nan 8.190 nan 0.000 0.452 400 M N 3.337 122.961 119.600 0.041 0.000 2.508 400 M HA 0.530 5.010 4.480 -0.001 0.000 0.327 400 M C -0.229 176.052 176.300 -0.032 0.000 1.160 400 M CA -0.131 55.155 55.300 -0.024 0.000 0.980 400 M CB 2.105 34.697 32.600 -0.014 0.000 1.693 400 M HN 0.626 nan 8.290 nan 0.000 0.452 401 S N 1.600 117.198 115.700 -0.170 0.000 2.521 401 S HA 0.654 5.124 4.470 -0.001 0.000 0.295 401 S C -1.878 172.549 174.600 -0.288 0.000 1.098 401 S CA -0.527 57.619 58.200 -0.091 0.000 0.999 401 S CB 0.756 63.940 63.200 -0.027 0.000 1.034 401 S HN 0.524 nan 8.310 nan 0.000 0.483 402 Y N 2.377 122.721 120.300 0.073 0.000 2.447 402 Y HA 0.512 5.062 4.550 -0.001 0.000 0.325 402 Y C 1.043 176.995 175.900 0.086 0.000 0.976 402 Y CA -0.727 57.420 58.100 0.078 0.000 1.280 402 Y CB 1.773 40.275 38.460 0.071 0.000 1.104 402 Y HN 0.829 nan 8.280 nan 0.000 0.486 403 G N 1.368 110.267 108.800 0.166 0.000 3.839 403 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.286 403 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.286 403 G C 0.351 175.318 174.900 0.112 0.000 1.005 403 G CA -0.298 44.881 45.100 0.132 0.000 0.824 403 G HN 0.573 nan 8.290 nan 0.000 0.489 404 N N -0.784 117.993 118.700 0.128 0.000 2.200 404 N HA 0.215 4.954 4.740 -0.001 0.000 0.224 404 N C -0.261 175.305 175.510 0.093 0.000 1.179 404 N CA -0.400 52.711 53.050 0.102 0.000 0.877 404 N CB 0.913 39.462 38.487 0.103 0.000 1.072 404 N HN -0.035 nan 8.380 nan 0.000 0.519 405 S N -0.485 115.273 115.700 0.097 0.000 2.566 405 S HA 0.277 4.747 4.470 -0.001 0.000 0.273 405 S C -0.336 174.297 174.600 0.055 0.000 1.157 405 S CA -0.553 57.691 58.200 0.073 0.000 0.938 405 S CB 1.128 64.379 63.200 0.085 0.000 1.087 405 S HN 0.204 nan 8.310 nan 0.000 0.474 406 E N 1.811 122.029 120.200 0.030 0.000 2.489 406 E HA 0.093 4.442 4.350 -0.001 0.000 0.193 406 E C 0.286 176.890 176.600 0.006 0.000 1.057 406 E CA 0.278 56.683 56.400 0.009 0.000 0.866 406 E CB 0.437 30.133 29.700 -0.007 0.000 0.916 406 E HN 0.624 nan 8.360 nan 0.000 0.500 407 E N 0.460 120.669 120.200 0.016 0.000 2.790 407 E HA 0.044 4.393 4.350 -0.001 0.000 0.256 407 E C 0.271 176.881 176.600 0.015 0.000 1.246 407 E CA -0.496 55.910 56.400 0.009 0.000 1.041 407 E CB 0.513 30.216 29.700 0.006 0.000 1.272 407 E HN -0.065 nan 8.360 nan 0.000 0.603 408 D N -0.249 120.155 120.400 0.007 0.000 2.348 408 D HA -0.017 4.623 4.640 -0.001 0.000 0.216 408 D C -0.060 176.255 176.300 0.025 0.000 0.970 408 D CA 0.822 54.827 54.000 0.008 0.000 0.889 408 D CB 0.224 41.021 40.800 -0.005 0.000 0.912 408 D HN -0.008 nan 8.370 nan 0.000 0.524 409 S N 0.388 116.115 115.700 0.044 0.000 2.561 409 S HA 0.208 4.678 4.470 -0.001 0.000 0.303 409 S C -0.434 174.270 174.600 0.173 0.000 1.110 409 S CA -0.823 57.439 58.200 0.103 0.000 1.034 409 S CB 1.217 64.442 63.200 0.042 0.000 1.010 409 S HN -0.165 nan 8.310 nan 0.000 0.482 410 Q N 2.425 122.371 119.800 0.243 0.000 2.417 410 Q HA 0.348 4.687 4.340 -0.001 0.000 0.241 410 Q C -0.236 175.975 176.000 0.352 0.000 1.008 410 Q CA 0.198 56.165 55.803 0.273 0.000 0.901 410 Q CB 0.679 29.599 28.738 0.303 0.000 1.259 410 Q HN 0.684 nan 8.270 nan 0.000 0.489 411 E N -0.161 120.174 120.200 0.225 0.000 2.244 411 E HA 0.249 4.598 4.350 -0.001 0.000 0.266 411 E C -0.815 175.735 176.600 -0.082 0.000 0.914 411 E CA -0.548 55.896 56.400 0.072 0.000 0.794 411 E CB 1.140 30.862 29.700 0.037 0.000 1.210 411 E HN 0.459 nan 8.360 nan 0.000 0.414 412 H N 0.184 119.002 119.070 -0.420 0.000 2.998 412 H HA 0.041 4.596 4.556 -0.001 0.000 0.353 412 H C 0.223 175.457 175.328 -0.156 0.000 1.099 412 H CA 0.268 56.012 56.048 -0.506 0.000 1.393 412 H CB 0.534 29.953 29.762 -0.572 0.000 1.343 412 H HN 0.433 nan 8.280 nan 0.000 0.609 413 T N -1.220 113.389 114.554 0.093 0.000 2.916 413 T HA 0.430 4.780 4.350 -0.001 0.000 0.292 413 T C 1.034 175.878 174.700 0.240 0.000 1.064 413 T CA -0.521 61.668 62.100 0.148 0.000 1.011 413 T CB 1.833 70.785 68.868 0.140 0.000 1.152 413 T HN 0.607 nan 8.240 nan 0.000 0.510 414 G N -0.013 108.925 108.800 0.230 0.000 3.159 414 G HA2 0.265 4.224 3.960 -0.001 0.000 0.232 414 G HA3 0.265 4.224 3.960 -0.001 0.000 0.232 414 G C 0.514 175.526 174.900 0.187 0.000 1.116 414 G CA -0.097 45.169 45.100 0.276 0.000 0.767 414 G HN 0.882 nan 8.290 nan 0.000 0.547 415 S N 1.121 116.944 115.700 0.206 0.000 2.563 415 S HA 0.116 4.585 4.470 -0.001 0.000 0.294 415 S C 1.058 175.801 174.600 0.238 0.000 1.279 415 S CA -0.389 57.912 58.200 0.168 0.000 1.069 415 S CB 0.235 63.531 63.200 0.160 0.000 0.828 415 S HN 0.647 nan 8.310 nan 0.000 0.497 416 Q N 3.038 122.916 119.800 0.130 0.000 2.469 416 Q HA 0.342 4.681 4.340 -0.001 0.000 0.279 416 Q C -0.345 175.812 176.000 0.261 0.000 1.097 416 Q CA -0.187 55.730 55.803 0.189 0.000 0.951 416 Q CB 0.081 28.901 28.738 0.137 0.000 1.297 416 Q HN 0.587 nan 8.270 nan 0.000 0.465 417 L N -2.508 118.905 121.223 0.317 0.000 2.600 417 L HA 0.567 4.906 4.340 -0.001 0.000 0.257 417 L C -0.685 176.263 176.870 0.130 0.000 1.048 417 L CA -1.336 53.635 54.840 0.219 0.000 0.869 417 L CB 1.586 43.777 42.059 0.221 0.000 1.482 417 L HN 0.760 nan 8.230 nan 0.000 0.408 418 R N 0.998 121.522 120.500 0.041 0.000 2.570 418 R HA 0.555 4.895 4.340 -0.001 0.000 0.277 418 R C -1.007 175.198 176.300 -0.159 0.000 1.039 418 R CA 0.016 56.096 56.100 -0.033 0.000 1.065 418 R CB 0.325 30.610 30.300 -0.025 0.000 0.964 418 R HN 0.852 nan 8.270 nan 0.000 0.428 419 I N 3.205 123.647 120.570 -0.212 0.000 2.498 419 I HA 0.573 4.742 4.170 -0.001 0.000 0.290 419 I C -1.420 174.596 176.117 -0.169 0.000 1.032 419 I CA -0.474 60.629 61.300 -0.329 0.000 1.073 419 I CB 1.903 39.553 38.000 -0.585 0.000 1.251 419 I HN 0.814 nan 8.210 nan 0.000 0.426 420 A N 5.735 128.471 122.820 -0.140 0.000 2.435 420 A HA 0.993 5.312 4.320 -0.001 0.000 0.304 420 A C -1.291 176.266 177.584 -0.047 0.000 1.064 420 A CA -0.274 51.724 52.037 -0.065 0.000 0.727 420 A CB 1.766 20.740 19.000 -0.043 0.000 1.284 420 A HN 1.050 nan 8.150 nan 0.000 0.415 421 A N 0.257 123.079 122.820 0.003 0.000 2.556 421 A HA 0.788 5.107 4.320 -0.001 0.000 0.294 421 A C -1.778 175.875 177.584 0.116 0.000 1.091 421 A CA -0.427 51.631 52.037 0.036 0.000 0.704 421 A CB 1.268 20.274 19.000 0.010 0.000 1.300 421 A HN 1.864 nan 8.150 nan 0.000 0.406 422 Y N 0.388 120.677 120.300 -0.020 0.000 2.421 422 Y HA 0.590 5.139 4.550 -0.001 0.000 0.339 422 Y C 0.295 176.186 175.900 -0.015 0.000 0.996 422 Y CA 0.522 58.614 58.100 -0.014 0.000 1.046 422 Y CB 1.566 40.020 38.460 -0.010 0.000 1.226 422 Y HN 2.297 nan 8.280 nan 0.000 0.445 423 G N 4.722 113.106 108.800 -0.693 0.000 2.466 423 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.316 423 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.316 423 G C -3.172 171.554 174.900 -0.290 0.000 1.270 423 G CA -1.022 43.712 45.100 -0.611 0.000 0.982 423 G HN 0.541 nan 8.290 nan 0.000 0.506 424 P HA 0.292 nan 4.420 nan 0.000 0.264 424 P C 0.266 177.518 177.300 -0.081 0.000 1.193 424 P CA 0.925 63.908 63.100 -0.195 0.000 0.763 424 P CB 0.030 31.672 31.700 -0.098 0.000 0.810 425 H N 0.919 119.948 119.070 -0.069 0.000 3.415 425 H HA -0.215 4.341 4.556 -0.001 0.000 0.213 425 H C 1.308 176.615 175.328 -0.035 0.000 1.091 425 H CA 0.941 56.964 56.048 -0.042 0.000 1.182 425 H CB -1.886 27.858 29.762 -0.031 0.000 1.160 425 H HN 0.562 nan 8.280 nan 0.000 0.319 426 A N 0.922 123.745 122.820 0.005 0.000 2.070 426 A HA 0.094 4.413 4.320 -0.001 0.000 0.220 426 A C 2.579 180.171 177.584 0.013 0.000 1.159 426 A CA 1.964 54.001 52.037 0.000 0.000 0.656 426 A CB -0.561 18.416 19.000 -0.039 0.000 0.800 426 A HN 0.607 nan 8.150 nan 0.000 0.453 427 A N 0.657 123.481 122.820 0.007 0.000 1.986 427 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 427 A C 1.702 179.309 177.584 0.039 0.000 1.171 427 A CA 1.735 53.782 52.037 0.017 0.000 0.640 427 A CB -0.619 18.386 19.000 0.008 0.000 0.811 427 A HN 0.572 nan 8.150 nan 0.000 0.451 428 N N -0.388 118.348 118.700 0.060 0.000 2.571 428 N HA -0.021 4.719 4.740 -0.001 0.000 0.189 428 N C 1.098 176.650 175.510 0.070 0.000 1.154 428 N CA 0.745 53.839 53.050 0.073 0.000 0.907 428 N CB 0.231 38.773 38.487 0.092 0.000 0.977 428 N HN 0.312 nan 8.380 nan 0.000 0.449 429 V N 0.250 120.192 119.914 0.048 0.000 3.590 429 V HA 0.075 4.194 4.120 -0.001 0.000 0.265 429 V C 0.699 176.811 176.094 0.030 0.000 1.239 429 V CA 0.255 62.573 62.300 0.030 0.000 1.117 429 V CB 0.549 32.369 31.823 -0.005 0.000 0.818 429 V HN -0.114 nan 8.190 nan 0.000 0.451 430 V N 0.534 120.470 119.914 0.036 0.000 2.834 430 V HA 0.719 4.838 4.120 -0.001 0.000 0.301 430 V C 0.983 177.104 176.094 0.046 0.000 1.066 430 V CA 0.476 62.796 62.300 0.034 0.000 1.052 430 V CB 0.503 32.342 31.823 0.028 0.000 1.021 430 V HN 0.600 nan 8.190 nan 0.000 0.480 431 G N 2.434 111.261 108.800 0.045 0.000 2.698 431 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.233 431 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.233 431 G C -0.732 174.211 174.900 0.072 0.000 1.352 431 G CA -0.029 45.103 45.100 0.053 0.000 0.879 431 G HN 1.097 nan 8.290 nan 0.000 0.567 432 L N 1.753 123.023 121.223 0.078 0.000 2.361 432 L HA 0.652 4.991 4.340 -0.001 0.000 0.278 432 L C 1.240 178.180 176.870 0.117 0.000 1.113 432 L CA 1.185 56.085 54.840 0.101 0.000 0.849 432 L CB 0.518 42.629 42.059 0.087 0.000 1.155 432 L HN 1.443 nan 8.230 nan 0.000 0.452 433 T N 0.323 114.975 114.554 0.163 0.000 2.804 433 T HA 0.559 4.909 4.350 -0.001 0.000 0.290 433 T C -0.907 173.912 174.700 0.198 0.000 1.099 433 T CA -0.906 61.300 62.100 0.177 0.000 1.011 433 T CB 1.407 70.393 68.868 0.196 0.000 1.291 433 T HN 0.524 nan 8.240 nan 0.000 0.523 434 D N -0.895 119.596 120.400 0.152 0.000 2.198 434 D HA 0.293 4.932 4.640 -0.001 0.000 0.247 434 D C 1.275 177.594 176.300 0.032 0.000 1.010 434 D CA -0.610 53.416 54.000 0.042 0.000 0.880 434 D CB 2.018 42.825 40.800 0.012 0.000 1.209 434 D HN 0.679 nan 8.370 nan 0.000 0.451 435 Q N 0.707 120.333 119.800 -0.291 0.000 2.217 435 Q HA -0.234 4.106 4.340 -0.001 0.000 0.209 435 Q C 1.480 177.553 176.000 0.123 0.000 0.988 435 Q CA 2.325 57.982 55.803 -0.244 0.000 0.878 435 Q CB -0.035 28.471 28.738 -0.387 0.000 0.909 435 Q HN 0.747 nan 8.270 nan 0.000 0.424 436 T N -2.477 112.122 114.554 0.074 0.000 2.951 436 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 436 T C 1.204 176.131 174.700 0.379 0.000 1.073 436 T CA 1.042 63.257 62.100 0.191 0.000 1.134 436 T CB -0.170 68.772 68.868 0.122 0.000 0.884 436 T HN 0.246 nan 8.240 nan 0.000 0.479 437 D N 1.245 121.827 120.400 0.302 0.000 2.182 437 D HA -0.067 4.573 4.640 -0.001 0.000 0.201 437 D C 1.986 178.489 176.300 0.339 0.000 0.986 437 D CA 0.799 54.997 54.000 0.330 0.000 0.847 437 D CB -0.204 40.729 40.800 0.222 0.000 0.942 437 D HN 0.300 nan 8.370 nan 0.000 0.467 438 L N 0.580 122.005 121.223 0.338 0.000 2.042 438 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 438 L C 2.081 179.105 176.870 0.256 0.000 1.076 438 L CA 1.336 56.349 54.840 0.289 0.000 0.749 438 L CB -0.949 41.315 42.059 0.341 0.000 0.893 438 L HN -0.068 nan 8.230 nan 0.000 0.432 439 F N -0.624 119.417 119.950 0.152 0.000 2.069 439 F HA -0.317 4.209 4.527 -0.001 0.000 0.298 439 F C 2.083 177.794 175.800 -0.149 0.000 1.113 439 F CA 1.984 59.961 58.000 -0.038 0.000 1.214 439 F CB -0.598 38.270 39.000 -0.221 0.000 0.978 439 F HN 0.163 nan 8.300 nan 0.000 0.474 440 Y N 0.045 120.421 120.300 0.128 0.000 2.314 440 Y HA -0.133 4.416 4.550 -0.001 0.000 0.293 440 Y C 2.637 178.484 175.900 -0.088 0.000 1.129 440 Y CA 1.634 59.732 58.100 -0.004 0.000 1.201 440 Y CB -1.143 37.396 38.460 0.131 0.000 0.999 440 Y HN 0.017 nan 8.280 nan 0.000 0.541 441 T N 0.025 114.635 114.554 0.094 0.000 2.708 441 T HA -0.202 4.148 4.350 -0.001 0.000 0.266 441 T C 1.932 176.584 174.700 -0.081 0.000 1.037 441 T CA 1.632 63.745 62.100 0.022 0.000 1.146 441 T CB -0.280 68.632 68.868 0.073 0.000 0.865 441 T HN 0.291 nan 8.240 nan 0.000 0.435 442 M N 0.587 120.123 119.600 -0.106 0.000 2.132 442 M HA -0.025 4.454 4.480 -0.001 0.000 0.263 442 M C 2.450 178.613 176.300 -0.229 0.000 1.065 442 M CA 1.354 56.580 55.300 -0.123 0.000 1.122 442 M CB -0.331 32.233 32.600 -0.060 0.000 1.365 442 M HN 0.104 nan 8.290 nan 0.000 0.411 443 K N 0.843 121.005 120.400 -0.397 0.000 2.026 443 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 443 K C 1.951 178.405 176.600 -0.243 0.000 1.048 443 K CA 1.635 57.672 56.287 -0.416 0.000 0.929 443 K CB -0.067 32.033 32.500 -0.665 0.000 0.713 443 K HN 0.273 nan 8.250 nan 0.000 0.439 444 A N 0.936 123.631 122.820 -0.208 0.000 1.929 444 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 444 A C 2.304 179.691 177.584 -0.327 0.000 1.176 444 A CA 1.583 53.501 52.037 -0.199 0.000 0.628 444 A CB -0.660 18.248 19.000 -0.154 0.000 0.816 444 A HN 0.476 nan 8.150 nan 0.000 0.444 445 A N -0.730 121.846 122.820 -0.406 0.000 1.908 445 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 445 A C 1.852 179.325 177.584 -0.186 0.000 1.181 445 A CA 1.742 53.499 52.037 -0.467 0.000 0.627 445 A CB -0.404 18.463 19.000 -0.221 0.000 0.818 445 A HN 0.392 nan 8.150 nan 0.000 0.445 446 L N -1.208 119.933 121.223 -0.137 0.000 2.558 446 L HA 0.221 4.560 4.340 -0.001 0.000 0.225 446 L C 1.673 178.500 176.870 -0.071 0.000 1.128 446 L CA 1.126 55.920 54.840 -0.076 0.000 0.868 446 L CB -1.052 40.970 42.059 -0.062 0.000 1.006 446 L HN 0.706 nan 8.230 nan 0.000 0.454 447 G N -0.023 108.719 108.800 -0.096 0.000 2.221 447 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.265 447 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.265 447 G C 0.447 175.315 174.900 -0.054 0.000 1.041 447 G CA 0.482 45.544 45.100 -0.064 0.000 0.807 447 G HN 0.314 nan 8.290 nan 0.000 0.502 448 L N 0.000 121.176 121.223 -0.079 0.000 2.949 448 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 448 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 448 L CB 0.000 41.995 42.059 -0.106 0.000 0.961 448 L HN 0.000 nan 8.230 nan 0.000 0.502