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 2wkw_1_A DATA FIRST_RESID 8 DATA SEQUENCE TPAGPLTLSG QGSFFVGGRD VTSETLSLSP KYDAHGTVTV DQMYVRYQIP DATA SEQUENCE QRAKRYPITL IHGCCLTGMT WETTPDGRMG WDEYFLRKGY STYVIDQSGR DATA SEQUENCE GRSATDISAI NAVKLGKAPA SSLPDLFAAG HEAAWAIFRF GPRYPDAFKD DATA SEQUENCE TQFPVQAQAE LWQQMVPDWL GSMPTPNPTV ANLSKLAIKL DGTVLLSHSQ DATA SEQUENCE SGIYPFQTAA MNPKGITAIV SVEPGEcPKP EDVKPLTSIP VLVVFGDHIE DATA SEQUENCE EFPRWAPRLK AcHAFIDALN AAGGKGQLMS LPALGVHGNS HMMMQDRNNL DATA SEQUENCE QVADLILDWI GRNTA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.750 174.700 0.084 0.000 1.109 8 T CA 0.000 62.129 62.100 0.048 0.000 1.349 8 T CB 0.000 68.872 68.868 0.006 0.000 0.612 9 P HA 0.573 nan 4.420 nan 0.000 0.266 9 P C -0.532 176.814 177.300 0.077 0.000 1.215 9 P CA -0.293 62.876 63.100 0.115 0.000 0.763 9 P CB 0.324 32.113 31.700 0.149 0.000 0.806 10 A N 2.593 125.443 122.820 0.050 0.000 2.247 10 A HA 0.840 5.160 4.320 -0.001 0.000 0.313 10 A C 0.660 178.261 177.584 0.028 0.000 1.109 10 A CA 0.123 52.181 52.037 0.034 0.000 0.890 10 A CB 0.189 19.203 19.000 0.023 0.000 1.239 10 A HN 0.880 nan 8.150 nan 0.000 0.506 11 G N -0.755 108.057 108.800 0.020 0.000 2.760 11 G HA2 0.045 4.005 3.960 -0.001 0.000 0.246 11 G HA3 0.045 4.005 3.960 -0.001 0.000 0.246 11 G C -2.305 172.605 174.900 0.016 0.000 1.359 11 G CA -0.283 44.826 45.100 0.016 0.000 0.861 11 G HN 1.033 nan 8.290 nan 0.000 0.541 12 P HA 0.620 nan 4.420 nan 0.000 0.274 12 P C -0.752 176.556 177.300 0.013 0.000 1.256 12 P CA -0.426 62.680 63.100 0.011 0.000 0.795 12 P CB 1.313 33.017 31.700 0.006 0.000 1.038 13 L N 0.217 121.447 121.223 0.012 0.000 2.385 13 L HA 0.493 4.832 4.340 -0.001 0.000 0.273 13 L C -0.686 176.188 176.870 0.006 0.000 0.990 13 L CA 0.004 54.852 54.840 0.012 0.000 0.821 13 L CB 1.950 44.021 42.059 0.019 0.000 1.279 13 L HN 0.293 nan 8.230 nan 0.000 0.412 14 T N 6.037 120.594 114.554 0.004 0.000 2.794 14 T HA 0.594 4.943 4.350 -0.001 0.000 0.280 14 T C -0.437 174.264 174.700 0.002 0.000 0.987 14 T CA -0.299 61.801 62.100 0.001 0.000 0.993 14 T CB 0.856 69.723 68.868 -0.001 0.000 0.939 14 T HN 0.444 nan 8.240 nan 0.000 0.449 15 L N 2.370 123.593 121.223 0.001 0.000 2.313 15 L HA 0.390 4.730 4.340 -0.001 0.000 0.283 15 L C 1.578 178.453 176.870 0.007 0.000 1.013 15 L CA -0.612 54.229 54.840 0.003 0.000 0.816 15 L CB 1.793 43.847 42.059 -0.008 0.000 1.236 15 L HN 0.697 nan 8.230 nan 0.000 0.419 16 S N 2.238 117.947 115.700 0.015 0.000 2.383 16 S HA 0.058 4.527 4.470 -0.001 0.000 0.227 16 S C 0.618 175.241 174.600 0.037 0.000 1.026 16 S CA 1.072 59.285 58.200 0.021 0.000 0.981 16 S CB 0.123 63.335 63.200 0.021 0.000 0.818 16 S HN 0.887 nan 8.310 nan 0.000 0.472 17 G N -0.281 108.550 108.800 0.052 0.000 2.646 17 G HA2 0.574 4.533 3.960 -0.001 0.000 0.291 17 G HA3 0.574 4.533 3.960 -0.001 0.000 0.291 17 G C -1.926 172.984 174.900 0.016 0.000 1.445 17 G CA -0.723 44.421 45.100 0.074 0.000 0.814 17 G HN 0.544 nan 8.290 nan 0.000 0.495 18 Q N -0.695 119.047 119.800 -0.096 0.000 2.418 18 Q HA 0.831 5.170 4.340 -0.001 0.000 0.282 18 Q C -0.380 175.210 176.000 -0.683 0.000 1.044 18 Q CA -0.807 54.739 55.803 -0.429 0.000 0.813 18 Q CB 2.440 31.017 28.738 -0.268 0.000 1.428 18 Q HN 1.799 nan 8.270 nan 0.000 0.402 19 G N 0.293 108.314 108.800 -1.298 0.000 2.340 19 G HA2 0.568 4.527 3.960 -0.001 0.000 0.299 19 G HA3 0.568 4.527 3.960 -0.001 0.000 0.299 19 G C -1.591 172.988 174.900 -0.534 0.000 1.291 19 G CA -0.502 44.168 45.100 -0.717 0.000 0.841 19 G HN 0.628 nan 8.290 nan 0.000 0.500 20 S N -1.006 114.662 115.700 -0.053 0.000 2.546 20 S HA 0.902 5.371 4.470 -0.001 0.000 0.274 20 S C -1.106 173.575 174.600 0.135 0.000 1.121 20 S CA -0.511 57.611 58.200 -0.130 0.000 0.887 20 S CB 1.650 64.797 63.200 -0.089 0.000 1.094 20 S HN 1.478 nan 8.310 nan 0.000 0.474 21 F N -0.793 119.094 119.950 -0.105 0.000 2.877 21 F HA 0.840 5.367 4.527 -0.001 0.000 0.319 21 F C -2.153 173.540 175.800 -0.179 0.000 1.174 21 F CA -1.533 56.483 58.000 0.025 0.000 0.903 21 F CB 0.621 39.687 39.000 0.111 0.000 1.357 21 F HN 0.425 nan 8.300 nan 0.000 0.472 22 F N 0.869 121.019 119.950 0.333 0.000 2.561 22 F HA 0.767 5.293 4.527 -0.002 0.000 0.321 22 F C -0.528 175.454 175.800 0.302 0.000 1.065 22 F CA -1.186 56.943 58.000 0.215 0.000 0.934 22 F CB 2.314 41.418 39.000 0.173 0.000 1.215 22 F HN 0.364 nan 8.300 nan 0.000 0.471 23 V N 2.060 122.200 119.914 0.377 0.000 2.495 23 V HA 0.802 4.921 4.120 -0.001 0.000 0.298 23 V C 0.365 176.587 176.094 0.213 0.000 1.031 23 V CA -0.195 62.272 62.300 0.279 0.000 0.871 23 V CB 0.775 32.729 31.823 0.218 0.000 0.988 23 V HN 1.107 nan 8.190 nan 0.000 0.432 24 G N 3.534 112.428 108.800 0.157 0.000 2.525 24 G HA2 0.390 4.349 3.960 -0.001 0.000 0.248 24 G HA3 0.390 4.349 3.960 -0.001 0.000 0.248 24 G C 0.413 175.372 174.900 0.099 0.000 1.238 24 G CA -0.190 44.975 45.100 0.107 0.000 0.926 24 G HN 2.614 nan 8.290 nan 0.000 0.574 25 G N -1.521 107.322 108.800 0.073 0.000 2.587 25 G HA2 0.569 4.528 3.960 -0.001 0.000 0.686 25 G HA3 0.569 4.528 3.960 -0.001 0.000 0.686 25 G C -0.491 174.426 174.900 0.029 0.000 1.236 25 G CA 0.624 45.752 45.100 0.046 0.000 0.820 25 G HN 2.461 nan 8.290 nan 0.000 0.645 26 R N 0.063 120.572 120.500 0.015 0.000 2.698 26 R HA 0.697 5.036 4.340 -0.001 0.000 0.275 26 R C -1.710 174.589 176.300 -0.001 0.000 1.001 26 R CA -1.054 55.052 56.100 0.010 0.000 0.896 26 R CB 1.896 32.205 30.300 0.014 0.000 1.218 26 R HN 0.348 nan 8.270 nan 0.000 0.462 27 D N 1.942 122.340 120.400 -0.002 0.000 2.256 27 D HA 0.337 4.976 4.640 -0.001 0.000 0.250 27 D C -0.319 175.976 176.300 -0.009 0.000 1.093 27 D CA -0.201 53.792 54.000 -0.011 0.000 0.882 27 D CB 1.999 42.792 40.800 -0.011 0.000 1.185 27 D HN 0.453 nan 8.370 nan 0.000 0.437 28 V N -0.423 119.481 119.914 -0.017 0.000 2.588 28 V HA 0.621 4.740 4.120 -0.001 0.000 0.304 28 V C -0.031 176.043 176.094 -0.034 0.000 1.042 28 V CA -0.756 61.535 62.300 -0.014 0.000 0.877 28 V CB 1.805 33.625 31.823 -0.004 0.000 0.996 28 V HN 0.367 nan 8.190 nan 0.000 0.425 29 T N 3.961 118.497 114.554 -0.031 0.000 2.771 29 T HA 0.581 4.930 4.350 -0.001 0.000 0.291 29 T C 0.057 174.726 174.700 -0.052 0.000 0.954 29 T CA 0.050 62.109 62.100 -0.069 0.000 1.045 29 T CB 1.162 70.014 68.868 -0.027 0.000 0.917 29 T HN 1.072 nan 8.240 nan 0.000 0.484 30 S N 1.511 117.151 115.700 -0.100 0.000 2.568 30 S HA 0.401 4.870 4.470 -0.001 0.000 0.293 30 S C 0.300 174.895 174.600 -0.009 0.000 1.089 30 S CA -0.760 57.420 58.200 -0.034 0.000 0.945 30 S CB 1.283 64.467 63.200 -0.027 0.000 1.077 30 S HN 0.579 nan 8.310 nan 0.000 0.485 31 E N 1.570 121.807 120.200 0.061 0.000 2.481 31 E HA 0.119 4.468 4.350 -0.001 0.000 0.198 31 E C 0.575 177.221 176.600 0.077 0.000 1.027 31 E CA 0.373 56.840 56.400 0.113 0.000 0.900 31 E CB 0.667 30.435 29.700 0.113 0.000 0.993 31 E HN 0.735 nan 8.360 nan 0.000 0.482 32 T N -2.223 112.361 114.554 0.049 0.000 3.487 32 T HA 0.337 4.686 4.350 -0.001 0.000 0.287 32 T C 1.229 175.950 174.700 0.035 0.000 1.004 32 T CA -0.281 61.846 62.100 0.044 0.000 0.977 32 T CB -0.624 68.270 68.868 0.042 0.000 1.180 32 T HN -0.057 nan 8.240 nan 0.000 0.490 33 L N 1.450 122.690 121.223 0.028 0.000 2.291 33 L HA 0.183 4.522 4.340 -0.001 0.000 0.214 33 L C 1.249 178.131 176.870 0.019 0.000 1.120 33 L CA 0.492 55.341 54.840 0.015 0.000 0.799 33 L CB -0.275 41.785 42.059 0.001 0.000 0.925 33 L HN 0.626 nan 8.230 nan 0.000 0.446 34 S N -2.152 113.571 115.700 0.037 0.000 2.607 34 S HA 0.495 4.964 4.470 -0.001 0.000 0.273 34 S C -0.039 174.589 174.600 0.047 0.000 1.148 34 S CA -0.847 57.376 58.200 0.038 0.000 0.833 34 S CB 1.674 64.917 63.200 0.072 0.000 1.130 34 S HN 0.004 nan 8.310 nan 0.000 0.470 35 L N 0.705 121.953 121.223 0.041 0.000 2.590 35 L HA 0.344 4.683 4.340 -0.001 0.000 0.227 35 L C 1.147 178.050 176.870 0.056 0.000 1.099 35 L CA 0.043 54.908 54.840 0.042 0.000 0.872 35 L CB 0.367 42.444 42.059 0.029 0.000 1.088 35 L HN 0.706 nan 8.230 nan 0.000 0.479 36 S N 0.011 115.760 115.700 0.082 0.000 2.554 36 S HA 0.309 4.778 4.470 -0.001 0.000 0.278 36 S C -1.639 173.026 174.600 0.108 0.000 1.242 36 S CA -1.300 56.967 58.200 0.111 0.000 1.051 36 S CB 1.312 64.622 63.200 0.183 0.000 0.986 36 S HN -0.107 nan 8.310 nan 0.000 0.502 37 P HA 0.007 nan 4.420 nan 0.000 0.225 37 P C 0.949 178.265 177.300 0.027 0.000 1.156 37 P CA 0.671 63.799 63.100 0.047 0.000 0.787 37 P CB 0.194 31.912 31.700 0.030 0.000 0.802 38 K N -0.604 119.818 120.400 0.036 0.000 1.984 38 K HA -0.076 4.243 4.320 -0.001 0.000 0.209 38 K C 0.601 177.077 176.600 -0.206 0.000 1.046 38 K CA 1.259 57.485 56.287 -0.101 0.000 0.934 38 K CB -0.994 31.434 32.500 -0.120 0.000 0.717 38 K HN 0.266 nan 8.250 nan 0.000 0.438 39 Y N 1.655 121.963 120.300 0.014 0.000 2.308 39 Y HA 0.129 4.678 4.550 -0.001 0.000 0.329 39 Y C 0.302 176.215 175.900 0.022 0.000 1.111 39 Y CA -1.315 56.794 58.100 0.015 0.000 1.179 39 Y CB 0.748 39.215 38.460 0.012 0.000 1.201 39 Y HN -0.011 nan 8.280 nan 0.000 0.483 40 D N 2.039 122.526 120.400 0.145 0.000 2.358 40 D HA 0.165 4.805 4.640 -0.001 0.000 0.258 40 D C 0.707 177.077 176.300 0.118 0.000 1.223 40 D CA 0.261 54.327 54.000 0.110 0.000 0.886 40 D CB 1.356 42.212 40.800 0.094 0.000 1.120 40 D HN 0.732 nan 8.370 nan 0.000 0.482 41 A N 4.080 126.966 122.820 0.110 0.000 2.066 41 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 41 A C 1.003 178.646 177.584 0.099 0.000 1.157 41 A CA 0.829 52.921 52.037 0.093 0.000 0.670 41 A CB -0.490 18.560 19.000 0.083 0.000 0.804 41 A HN 0.760 nan 8.150 nan 0.000 0.453 42 H N -0.993 118.097 119.070 0.034 0.000 2.527 42 H HA 0.530 5.085 4.556 -0.001 0.000 0.321 42 H C 0.292 175.636 175.328 0.026 0.000 1.087 42 H CA 0.578 56.641 56.048 0.026 0.000 1.337 42 H CB 0.648 30.423 29.762 0.021 0.000 1.440 42 H HN 0.376 nan 8.280 nan 0.000 0.490 43 G N 2.254 110.687 108.800 -0.612 0.000 2.320 43 G HA2 0.288 4.247 3.960 -0.001 0.000 0.296 43 G HA3 0.288 4.247 3.960 -0.001 0.000 0.296 43 G C -1.409 173.306 174.900 -0.308 0.000 1.306 43 G CA -0.701 44.159 45.100 -0.399 0.000 0.836 43 G HN 0.634 nan 8.290 nan 0.000 0.517 44 T N 0.384 114.837 114.554 -0.169 0.000 2.797 44 T HA 0.678 5.027 4.350 -0.001 0.000 0.279 44 T C 0.248 174.904 174.700 -0.073 0.000 0.991 44 T CA -0.206 61.830 62.100 -0.107 0.000 0.979 44 T CB 1.304 70.130 68.868 -0.070 0.000 0.943 44 T HN 1.497 nan 8.240 nan 0.000 0.444 45 V N 0.577 120.453 119.914 -0.062 0.000 3.046 45 V HA 0.844 4.964 4.120 -0.001 0.000 0.316 45 V C -0.240 175.825 176.094 -0.049 0.000 1.104 45 V CA -0.913 61.354 62.300 -0.055 0.000 1.006 45 V CB 1.937 33.727 31.823 -0.055 0.000 1.058 45 V HN 0.778 nan 8.190 nan 0.000 0.440 46 T N 2.754 117.273 114.554 -0.059 0.000 2.794 46 T HA 0.726 5.075 4.350 -0.001 0.000 0.280 46 T C -0.198 174.467 174.700 -0.058 0.000 0.987 46 T CA -0.250 61.817 62.100 -0.054 0.000 0.993 46 T CB 1.168 69.995 68.868 -0.069 0.000 0.939 46 T HN 1.398 nan 8.240 nan 0.000 0.449 47 V N -0.077 119.816 119.914 -0.034 0.000 3.102 47 V HA 0.716 4.835 4.120 -0.001 0.000 0.312 47 V C -0.380 175.716 176.094 0.003 0.000 1.135 47 V CA -0.953 61.331 62.300 -0.027 0.000 1.022 47 V CB 1.986 33.794 31.823 -0.024 0.000 1.056 47 V HN 0.713 nan 8.190 nan 0.000 0.436 48 D N -0.857 119.553 120.400 0.017 0.000 2.748 48 D HA -0.150 4.489 4.640 -0.001 0.000 0.189 48 D C 0.746 177.096 176.300 0.082 0.000 0.982 48 D CA 1.719 55.747 54.000 0.046 0.000 1.017 48 D CB -0.776 40.047 40.800 0.038 0.000 1.076 48 D HN 1.137 nan 8.370 nan 0.000 0.446 49 Q N 0.841 120.698 119.800 0.096 0.000 2.428 49 Q HA 0.106 4.445 4.340 -0.001 0.000 0.276 49 Q C 0.249 176.421 176.000 0.287 0.000 1.059 49 Q CA 0.367 56.284 55.803 0.189 0.000 0.923 49 Q CB 0.878 29.719 28.738 0.173 0.000 1.283 49 Q HN 0.525 nan 8.270 nan 0.000 0.447 50 M N 3.235 123.029 119.600 0.324 0.000 2.125 50 M HA 0.244 4.723 4.480 -0.001 0.000 0.321 50 M C -1.651 174.736 176.300 0.146 0.000 0.983 50 M CA -0.986 54.462 55.300 0.246 0.000 0.934 50 M CB 1.138 33.822 32.600 0.140 0.000 1.542 50 M HN 0.710 nan 8.290 nan 0.000 0.424 51 Y N 5.313 125.547 120.300 -0.110 0.000 2.526 51 Y HA 0.415 4.964 4.550 -0.002 0.000 0.330 51 Y C -1.417 174.215 175.900 -0.446 0.000 1.156 51 Y CA 0.294 57.989 58.100 -0.675 0.000 1.419 51 Y CB 0.571 38.778 38.460 -0.421 0.000 1.250 51 Y HN 0.450 nan 8.280 nan 0.000 0.540 52 V N 7.586 126.720 119.914 -1.300 0.000 2.577 52 V HA 0.435 4.554 4.120 -0.001 0.000 0.303 52 V C -0.859 174.505 176.094 -1.216 0.000 1.042 52 V CA -0.979 60.692 62.300 -1.048 0.000 0.872 52 V CB 1.627 32.840 31.823 -1.016 0.000 0.998 52 V HN 0.671 nan 8.190 nan 0.000 0.423 53 R N 4.162 124.186 120.500 -0.793 0.000 2.387 53 R HA 0.627 4.966 4.340 -0.001 0.000 0.314 53 R C -1.242 174.867 176.300 -0.317 0.000 0.958 53 R CA -0.555 55.230 56.100 -0.525 0.000 0.846 53 R CB 1.024 31.149 30.300 -0.291 0.000 1.147 53 R HN 0.747 nan 8.270 nan 0.000 0.447 54 Y N 0.350 120.412 120.300 -0.396 0.000 2.468 54 Y HA 0.643 5.192 4.550 -0.002 0.000 0.342 54 Y C -0.991 174.718 175.900 -0.319 0.000 1.021 54 Y CA -0.954 56.815 58.100 -0.552 0.000 1.079 54 Y CB 1.788 39.670 38.460 -0.963 0.000 1.226 54 Y HN 0.472 nan 8.280 nan 0.000 0.460 55 Q N 3.772 123.463 119.800 -0.181 0.000 2.347 55 Q HA 0.565 4.904 4.340 -0.001 0.000 0.271 55 Q C -1.493 174.517 176.000 0.017 0.000 1.064 55 Q CA -1.025 54.721 55.803 -0.094 0.000 0.800 55 Q CB 3.055 31.746 28.738 -0.077 0.000 1.304 55 Q HN 0.651 nan 8.270 nan 0.000 0.438 56 I N 3.702 124.309 120.570 0.062 0.000 2.410 56 I HA 0.371 4.541 4.170 -0.001 0.000 0.286 56 I C -2.311 173.833 176.117 0.045 0.000 1.009 56 I CA -2.427 58.923 61.300 0.082 0.000 1.111 56 I CB 1.111 39.185 38.000 0.124 0.000 1.262 56 I HN 0.341 nan 8.210 nan 0.000 0.443 57 P HA 0.199 nan 4.420 nan 0.000 0.276 57 P C -0.657 176.642 177.300 -0.001 0.000 1.261 57 P CA -0.539 62.568 63.100 0.013 0.000 0.800 57 P CB 0.855 32.559 31.700 0.006 0.000 1.066 58 Q N 0.152 119.946 119.800 -0.010 0.000 2.392 58 Q HA 0.121 4.460 4.340 -0.001 0.000 0.262 58 Q C 0.218 176.196 176.000 -0.037 0.000 1.003 58 Q CA 0.047 55.838 55.803 -0.019 0.000 0.888 58 Q CB 0.084 28.812 28.738 -0.018 0.000 1.260 58 Q HN 0.330 nan 8.270 nan 0.000 0.435 59 R N -0.421 120.054 120.500 -0.041 0.000 3.416 59 R HA -0.222 4.117 4.340 -0.001 0.000 0.263 59 R C -0.541 175.707 176.300 -0.086 0.000 1.053 59 R CA 0.207 56.271 56.100 -0.061 0.000 0.705 59 R CB -2.025 28.237 30.300 -0.063 0.000 1.124 59 R HN 0.708 nan 8.270 nan 0.000 0.444 60 A N 1.284 124.061 122.820 -0.073 0.000 2.531 60 A HA 0.113 4.432 4.320 -0.001 0.000 0.236 60 A C 0.605 178.101 177.584 -0.147 0.000 1.062 60 A CA 0.321 52.304 52.037 -0.090 0.000 0.760 60 A CB 0.323 19.303 19.000 -0.033 0.000 0.995 60 A HN 0.318 nan 8.150 nan 0.000 0.501 61 K N 0.218 120.479 120.400 -0.232 0.000 2.286 61 K HA 0.057 4.376 4.320 -0.001 0.000 0.256 61 K C 1.381 177.849 176.600 -0.220 0.000 0.999 61 K CA -0.080 56.037 56.287 -0.285 0.000 0.908 61 K CB 0.373 32.565 32.500 -0.513 0.000 0.981 61 K HN 0.718 nan 8.250 nan 0.000 0.500 62 R N 1.083 121.404 120.500 -0.298 0.000 2.091 62 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 62 R C -0.193 175.798 176.300 -0.515 0.000 1.136 62 R CA 1.778 57.592 56.100 -0.477 0.000 0.959 62 R CB -0.184 29.670 30.300 -0.744 0.000 0.856 62 R HN 0.509 nan 8.270 nan 0.000 0.437 63 Y N 0.618 120.918 120.300 -0.000 0.000 2.331 63 Y HA 0.448 4.998 4.550 -0.001 0.000 0.338 63 Y C -2.004 173.962 175.900 0.110 0.000 0.976 63 Y CA -3.627 54.494 58.100 0.035 0.000 1.137 63 Y CB 1.162 39.638 38.460 0.027 0.000 1.172 63 Y HN 0.086 nan 8.280 nan 0.000 0.478 64 P HA 0.233 nan 4.420 nan 0.000 0.274 64 P C -0.523 176.900 177.300 0.204 0.000 1.237 64 P CA -0.236 63.025 63.100 0.269 0.000 0.793 64 P CB 1.017 32.900 31.700 0.306 0.000 0.977 65 I N 0.724 121.404 120.570 0.184 0.000 2.359 65 I HA 0.239 4.408 4.170 -0.001 0.000 0.294 65 I C 0.173 176.363 176.117 0.121 0.000 0.987 65 I CA -0.255 61.079 61.300 0.056 0.000 1.225 65 I CB 1.311 39.242 38.000 -0.116 0.000 1.366 65 I HN 0.117 nan 8.210 nan 0.000 0.466 66 T N 7.434 122.015 114.554 0.044 0.000 2.749 66 T HA 0.501 4.850 4.350 -0.001 0.000 0.287 66 T C -0.120 174.535 174.700 -0.075 0.000 0.970 66 T CA -0.422 61.701 62.100 0.039 0.000 0.980 66 T CB 0.543 69.418 68.868 0.012 0.000 0.924 66 T HN 0.276 nan 8.240 nan 0.000 0.456 67 L N 4.864 125.987 121.223 -0.167 0.000 2.282 67 L HA 0.580 4.919 4.340 -0.001 0.000 0.288 67 L C -0.376 176.349 176.870 -0.242 0.000 1.033 67 L CA -0.698 53.828 54.840 -0.523 0.000 0.807 67 L CB 0.961 42.376 42.059 -1.072 0.000 1.209 67 L HN 0.546 nan 8.230 nan 0.000 0.423 68 I N 2.706 123.248 120.570 -0.046 0.000 2.420 68 I HA 0.206 4.375 4.170 -0.001 0.000 0.282 68 I C -0.016 176.365 176.117 0.440 0.000 1.019 68 I CA -0.757 60.645 61.300 0.171 0.000 1.130 68 I CB 1.086 39.128 38.000 0.070 0.000 1.262 68 I HN 0.621 nan 8.210 nan 0.000 0.454 69 H N 3.874 123.292 119.070 0.581 0.000 2.660 69 H HA 0.697 5.251 4.556 -0.002 0.000 0.374 69 H C 0.585 176.043 175.328 0.215 0.000 1.291 69 H CA -0.367 55.920 56.048 0.398 0.000 1.437 69 H CB 0.431 30.315 29.762 0.203 0.000 1.509 69 H HN 0.519 nan 8.280 nan 0.000 0.614 70 G N -1.079 107.940 108.800 0.365 0.000 2.695 70 G HA2 0.278 4.238 3.960 -0.001 0.000 0.213 70 G HA3 0.278 4.238 3.960 -0.001 0.000 0.213 70 G C -0.217 174.856 174.900 0.289 0.000 1.406 70 G CA -0.484 44.723 45.100 0.178 0.000 1.049 70 G HN 1.165 nan 8.290 nan 0.000 0.573 71 C N -2.394 117.018 119.300 0.186 0.000 2.649 71 C HA 0.417 4.876 4.460 -0.001 0.000 0.377 71 C C 1.609 176.743 174.990 0.239 0.000 1.321 71 C CA -0.106 59.041 59.018 0.216 0.000 2.368 71 C CB -0.421 27.416 27.740 0.161 0.000 2.597 71 C HN 1.370 nan 8.230 nan 0.000 0.678 72 C N 0.859 120.304 119.300 0.240 0.000 4.320 72 C HA -0.132 4.327 4.460 -0.001 0.000 0.281 72 C C 0.002 175.081 174.990 0.149 0.000 1.432 72 C CA 0.909 60.053 59.018 0.210 0.000 1.884 72 C CB -3.590 24.297 27.740 0.244 0.000 1.378 72 C HN 0.908 nan 8.230 nan 0.000 0.771 73 L N -1.479 119.789 121.223 0.075 0.000 2.630 73 L HA 0.794 5.134 4.340 -0.001 0.000 0.258 73 L C 0.329 176.964 176.870 -0.391 0.000 1.072 73 L CA 0.171 54.971 54.840 -0.067 0.000 0.885 73 L CB 1.953 43.994 42.059 -0.031 0.000 1.502 73 L HN 0.325 nan 8.230 nan 0.000 0.406 74 T N -3.783 110.499 114.554 -0.455 0.000 2.676 74 T HA 0.383 4.732 4.350 -0.001 0.000 0.269 74 T C 0.911 175.405 174.700 -0.344 0.000 0.952 74 T CA 0.038 61.744 62.100 -0.657 0.000 1.040 74 T CB 1.094 69.829 68.868 -0.222 0.000 1.352 74 T HN 0.656 nan 8.240 nan 0.000 0.554 75 G N 0.159 108.997 108.800 0.063 0.000 2.498 75 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.219 75 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.219 75 G C 1.293 176.291 174.900 0.162 0.000 1.119 75 G CA 1.037 46.334 45.100 0.329 0.000 0.766 75 G HN 0.689 nan 8.290 nan 0.000 0.552 76 M N 1.340 120.948 119.600 0.013 0.000 2.260 76 M HA -0.093 4.386 4.480 -0.001 0.000 0.261 76 M C 2.325 178.534 176.300 -0.151 0.000 1.066 76 M CA 1.907 57.181 55.300 -0.043 0.000 1.082 76 M CB -1.004 31.559 32.600 -0.062 0.000 1.388 76 M HN 0.093 nan 8.290 nan 0.000 0.419 77 T N -0.070 114.301 114.554 -0.304 0.000 2.653 77 T HA -0.251 4.098 4.350 -0.001 0.000 0.267 77 T C 0.821 175.119 174.700 -0.670 0.000 1.037 77 T CA 2.435 64.154 62.100 -0.635 0.000 1.159 77 T CB -0.635 67.581 68.868 -1.086 0.000 0.859 77 T HN 0.758 nan 8.240 nan 0.000 0.449 78 W N 1.374 122.597 121.300 -0.128 0.000 3.278 78 W HA 0.352 5.012 4.660 -0.001 0.000 0.308 78 W C 1.383 177.828 176.519 -0.123 0.000 1.253 78 W CA -0.809 56.439 57.345 -0.162 0.000 1.759 78 W CB 0.064 29.483 29.460 -0.069 0.000 1.093 78 W HN 0.265 nan 8.180 nan 0.000 0.648 79 E N 0.224 120.454 120.200 0.049 0.000 4.367 79 E HA 0.172 4.521 4.350 -0.001 0.000 0.345 79 E C 0.284 176.862 176.600 -0.036 0.000 1.312 79 E CA -0.455 55.961 56.400 0.028 0.000 2.005 79 E CB -0.083 29.632 29.700 0.025 0.000 1.642 79 E HN -0.348 nan 8.360 nan 0.000 0.783 80 T N 2.153 116.683 114.554 -0.039 0.000 2.891 80 T HA -0.017 4.332 4.350 -0.001 0.000 0.296 80 T C 0.320 174.951 174.700 -0.115 0.000 1.025 80 T CA 0.146 62.206 62.100 -0.066 0.000 1.149 80 T CB -0.079 68.755 68.868 -0.056 0.000 1.007 80 T HN 0.516 nan 8.240 nan 0.000 0.528 81 T N 2.180 116.643 114.554 -0.151 0.000 2.795 81 T HA 0.113 4.462 4.350 -0.001 0.000 0.314 81 T C -1.624 172.958 174.700 -0.198 0.000 1.069 81 T CA -1.539 60.432 62.100 -0.214 0.000 1.071 81 T CB 0.220 68.926 68.868 -0.271 0.000 0.988 81 T HN 0.202 nan 8.240 nan 0.000 0.543 82 P HA -0.088 nan 4.420 nan 0.000 0.217 82 P C 1.004 178.187 177.300 -0.194 0.000 1.148 82 P CA 1.185 64.173 63.100 -0.187 0.000 0.828 82 P CB -0.048 31.542 31.700 -0.183 0.000 0.783 83 D N -2.363 117.890 120.400 -0.247 0.000 2.342 83 D HA 0.118 4.757 4.640 -0.001 0.000 0.221 83 D C 1.148 177.353 176.300 -0.158 0.000 1.101 83 D CA 0.320 54.195 54.000 -0.210 0.000 0.837 83 D CB -0.667 39.975 40.800 -0.263 0.000 0.938 83 D HN 0.194 nan 8.370 nan 0.000 0.508 84 G N 0.763 109.478 108.800 -0.142 0.000 2.132 84 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.234 84 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.234 84 G C 0.161 175.004 174.900 -0.095 0.000 0.989 84 G CA -0.259 44.779 45.100 -0.103 0.000 0.676 84 G HN 0.424 nan 8.290 nan 0.000 0.522 85 R N -0.738 119.691 120.500 -0.118 0.000 2.596 85 R HA 0.659 4.998 4.340 -0.001 0.000 0.267 85 R C 0.994 177.245 176.300 -0.081 0.000 1.026 85 R CA -0.911 55.128 56.100 -0.101 0.000 1.087 85 R CB 0.701 30.924 30.300 -0.129 0.000 1.132 85 R HN 0.312 nan 8.270 nan 0.000 0.531 86 M N 1.379 120.949 119.600 -0.050 0.000 2.261 86 M HA 0.011 4.490 4.480 -0.001 0.000 0.350 86 M C 0.142 176.430 176.300 -0.020 0.000 1.343 86 M CA 0.727 56.020 55.300 -0.012 0.000 1.003 86 M CB 0.442 33.058 32.600 0.027 0.000 1.848 86 M HN 0.760 nan 8.290 nan 0.000 0.456 87 G N 3.748 112.551 108.800 0.005 0.000 2.535 87 G HA2 0.209 4.168 3.960 -0.001 0.000 0.303 87 G HA3 0.209 4.168 3.960 -0.001 0.000 0.303 87 G C -0.204 174.780 174.900 0.140 0.000 1.237 87 G CA -0.577 44.527 45.100 0.006 0.000 0.986 87 G HN 1.004 nan 8.290 nan 0.000 0.494 88 W N -0.743 120.459 121.300 -0.162 0.000 2.374 88 W HA 0.001 4.660 4.660 -0.001 0.000 0.288 88 W C 2.034 178.197 176.519 -0.593 0.000 1.218 88 W CA 0.972 58.031 57.345 -0.478 0.000 1.245 88 W CB -0.447 28.626 29.460 -0.645 0.000 1.126 88 W HN 0.669 nan 8.180 nan 0.000 0.545 89 D N 0.150 120.539 120.400 -0.018 0.000 2.087 89 D HA -0.235 4.404 4.640 -0.001 0.000 0.192 89 D C 1.945 178.284 176.300 0.065 0.000 0.993 89 D CA 2.085 56.090 54.000 0.008 0.000 0.828 89 D CB -0.391 40.463 40.800 0.090 0.000 0.968 89 D HN 0.242 nan 8.370 nan 0.000 0.448 90 E N -1.698 118.554 120.200 0.087 0.000 2.085 90 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 90 E C 2.118 178.822 176.600 0.173 0.000 0.994 90 E CA 0.819 57.285 56.400 0.111 0.000 0.801 90 E CB -0.346 29.411 29.700 0.095 0.000 0.743 90 E HN 0.413 nan 8.360 nan 0.000 0.453 91 Y N 0.190 120.519 120.300 0.049 0.000 2.181 91 Y HA -0.235 4.314 4.550 -0.001 0.000 0.288 91 Y C 1.871 177.915 175.900 0.241 0.000 1.146 91 Y CA 1.576 59.734 58.100 0.098 0.000 1.164 91 Y CB -0.369 38.130 38.460 0.065 0.000 0.982 91 Y HN 0.095 nan 8.280 nan 0.000 0.515 92 F N -0.847 119.140 119.950 0.061 0.000 2.134 92 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 92 F C 2.293 178.124 175.800 0.053 0.000 1.097 92 F CA 0.846 58.840 58.000 -0.011 0.000 1.264 92 F CB -1.556 37.440 39.000 -0.006 0.000 1.001 92 F HN 0.149 nan 8.300 nan 0.000 0.479 93 L N 0.731 122.105 121.223 0.251 0.000 1.989 93 L HA -0.204 4.135 4.340 -0.001 0.000 0.211 93 L C 2.460 179.371 176.870 0.068 0.000 1.071 93 L CA 1.807 56.732 54.840 0.141 0.000 0.749 93 L CB -0.812 41.308 42.059 0.101 0.000 0.890 93 L HN 0.029 nan 8.230 nan 0.000 0.431 94 R N -0.780 119.742 120.500 0.037 0.000 2.193 94 R HA -0.104 4.235 4.340 -0.001 0.000 0.229 94 R C 1.350 177.605 176.300 -0.076 0.000 1.110 94 R CA 0.786 56.875 56.100 -0.017 0.000 0.988 94 R CB -0.159 30.140 30.300 -0.002 0.000 0.871 94 R HN 0.223 nan 8.270 nan 0.000 0.458 95 K N -0.507 119.834 120.400 -0.099 0.000 2.417 95 K HA 0.136 4.455 4.320 -0.001 0.000 0.196 95 K C 0.894 177.447 176.600 -0.079 0.000 1.023 95 K CA 0.632 56.860 56.287 -0.097 0.000 1.122 95 K CB 0.834 33.274 32.500 -0.100 0.000 0.850 95 K HN 0.388 nan 8.250 nan 0.000 0.521 96 G N 0.810 109.568 108.800 -0.070 0.000 2.157 96 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.239 96 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.239 96 G C -0.453 174.301 174.900 -0.242 0.000 0.982 96 G CA -0.278 44.722 45.100 -0.166 0.000 0.650 96 G HN 0.276 nan 8.290 nan 0.000 0.527 97 Y N 1.614 121.893 120.300 -0.035 0.000 2.320 97 Y HA 0.598 5.148 4.550 -0.001 0.000 0.334 97 Y C 1.117 177.046 175.900 0.049 0.000 1.055 97 Y CA -0.342 57.750 58.100 -0.013 0.000 1.143 97 Y CB 1.635 40.051 38.460 -0.073 0.000 1.193 97 Y HN 0.108 nan 8.280 nan 0.000 0.477 98 S N 1.940 117.763 115.700 0.205 0.000 2.562 98 S HA 0.238 4.707 4.470 -0.001 0.000 0.281 98 S C 0.122 174.880 174.600 0.263 0.000 1.333 98 S CA -0.419 57.903 58.200 0.203 0.000 1.052 98 S CB 0.148 63.492 63.200 0.240 0.000 0.884 98 S HN 0.690 nan 8.310 nan 0.000 0.506 99 T N 0.859 115.507 114.554 0.155 0.000 2.841 99 T HA 0.619 4.968 4.350 -0.001 0.000 0.283 99 T C -1.354 173.339 174.700 -0.012 0.000 1.000 99 T CA -0.655 61.546 62.100 0.169 0.000 0.977 99 T CB 0.620 69.574 68.868 0.144 0.000 0.979 99 T HN 0.393 nan 8.240 nan 0.000 0.446 100 Y N 1.742 122.084 120.300 0.070 0.000 2.376 100 Y HA 0.542 5.091 4.550 -0.002 0.000 0.326 100 Y C -0.346 175.534 175.900 -0.034 0.000 0.970 100 Y CA -1.078 57.041 58.100 0.031 0.000 1.248 100 Y CB 1.677 40.159 38.460 0.036 0.000 1.117 100 Y HN 0.584 nan 8.280 nan 0.000 0.476 101 V N 6.109 126.033 119.914 0.017 0.000 2.370 101 V HA 0.435 4.555 4.120 -0.001 0.000 0.283 101 V C 0.160 176.275 176.094 0.036 0.000 1.023 101 V CA -0.819 61.505 62.300 0.040 0.000 0.857 101 V CB 0.885 32.762 31.823 0.091 0.000 0.985 101 V HN 0.656 nan 8.190 nan 0.000 0.443 102 I N 0.782 121.422 120.570 0.117 0.000 2.676 102 I HA 0.718 4.887 4.170 -0.001 0.000 0.309 102 I C -0.628 175.693 176.117 0.339 0.000 0.990 102 I CA -0.496 60.877 61.300 0.122 0.000 1.168 102 I CB 1.601 39.652 38.000 0.084 0.000 1.343 102 I HN 0.314 nan 8.210 nan 0.000 0.482 103 D N 3.947 124.575 120.400 0.380 0.000 2.233 103 D HA 0.247 4.886 4.640 -0.001 0.000 0.240 103 D C -0.486 176.037 176.300 0.371 0.000 1.074 103 D CA -0.136 54.145 54.000 0.469 0.000 0.838 103 D CB 1.449 42.450 40.800 0.336 0.000 1.124 103 D HN 0.580 nan 8.370 nan 0.000 0.475 104 Q N 0.671 120.719 119.800 0.413 0.000 2.414 104 Q HA 0.049 4.388 4.340 -0.001 0.000 0.288 104 Q C 0.151 176.287 176.000 0.227 0.000 1.086 104 Q CA 0.330 56.269 55.803 0.227 0.000 0.943 104 Q CB 0.461 29.340 28.738 0.235 0.000 1.282 104 Q HN 0.384 nan 8.270 nan 0.000 0.438 105 S N 0.747 116.548 115.700 0.170 0.000 2.573 105 S HA 0.106 4.575 4.470 -0.001 0.000 0.297 105 S C 1.050 175.726 174.600 0.127 0.000 1.280 105 S CA 0.618 58.900 58.200 0.137 0.000 1.061 105 S CB 0.148 63.405 63.200 0.095 0.000 0.812 105 S HN 0.948 nan 8.310 nan 0.000 0.500 106 G N 1.698 110.536 108.800 0.063 0.000 2.153 106 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.252 106 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.252 106 G C -0.058 174.825 174.900 -0.029 0.000 0.994 106 G CA 0.666 45.748 45.100 -0.029 0.000 0.698 106 G HN 0.762 nan 8.290 nan 0.000 0.521 107 R N -1.026 119.513 120.500 0.064 0.000 2.725 107 R HA 0.654 4.993 4.340 -0.001 0.000 0.277 107 R C 1.301 177.640 176.300 0.064 0.000 0.987 107 R CA 1.123 57.279 56.100 0.093 0.000 0.901 107 R CB 1.046 31.491 30.300 0.241 0.000 1.207 107 R HN 1.577 nan 8.270 nan 0.000 0.463 108 G N 2.503 111.310 108.800 0.012 0.000 2.622 108 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.307 108 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.307 108 G C 0.350 175.220 174.900 -0.050 0.000 1.226 108 G CA 0.585 45.671 45.100 -0.023 0.000 0.997 108 G HN 0.634 nan 8.290 nan 0.000 0.551 109 R N 0.824 121.267 120.500 -0.095 0.000 2.313 109 R HA 0.279 4.619 4.340 -0.001 0.000 0.199 109 R C 0.537 176.915 176.300 0.130 0.000 0.958 109 R CA 0.664 56.692 56.100 -0.120 0.000 1.047 109 R CB 0.059 30.029 30.300 -0.551 0.000 0.955 109 R HN 0.248 nan 8.270 nan 0.000 0.481 110 S N 1.220 117.016 115.700 0.161 0.000 2.422 110 S HA 0.400 4.869 4.470 -0.001 0.000 0.298 110 S C -0.052 174.576 174.600 0.048 0.000 1.118 110 S CA -0.799 57.544 58.200 0.237 0.000 1.083 110 S CB 1.603 64.951 63.200 0.246 0.000 0.971 110 S HN 0.308 nan 8.310 nan 0.000 0.478 111 A N 3.691 126.511 122.820 -0.000 0.000 2.520 111 A HA 0.436 4.756 4.320 -0.001 0.000 0.245 111 A C 1.006 178.485 177.584 -0.175 0.000 1.072 111 A CA -0.291 51.679 52.037 -0.110 0.000 0.761 111 A CB -0.256 18.675 19.000 -0.114 0.000 1.004 111 A HN 0.781 nan 8.150 nan 0.000 0.499 112 T N -0.243 114.111 114.554 -0.334 0.000 2.862 112 T HA 0.513 4.862 4.350 -0.001 0.000 0.276 112 T C -0.464 174.068 174.700 -0.278 0.000 0.974 112 T CA -0.541 61.273 62.100 -0.477 0.000 0.966 112 T CB 1.147 69.256 68.868 -1.264 0.000 1.072 112 T HN 0.542 nan 8.240 nan 0.000 0.538 113 D N 0.302 120.604 120.400 -0.164 0.000 2.349 113 D HA 0.298 4.937 4.640 -0.001 0.000 0.232 113 D C 0.656 177.005 176.300 0.082 0.000 1.071 113 D CA -1.126 52.860 54.000 -0.024 0.000 0.832 113 D CB 0.719 41.542 40.800 0.038 0.000 1.086 113 D HN 0.503 nan 8.370 nan 0.000 0.504 114 I N 1.004 121.615 120.570 0.068 0.000 3.812 114 I HA 0.170 4.340 4.170 -0.001 0.000 0.320 114 I C 1.513 177.703 176.117 0.121 0.000 1.276 114 I CA -0.010 61.389 61.300 0.164 0.000 1.164 114 I CB -0.478 37.595 38.000 0.122 0.000 1.009 114 I HN 0.067 nan 8.210 nan 0.000 0.431 115 S N 1.959 117.712 115.700 0.088 0.000 2.374 115 S HA -0.200 4.269 4.470 -0.001 0.000 0.227 115 S C 2.261 176.902 174.600 0.068 0.000 1.037 115 S CA 1.721 59.959 58.200 0.063 0.000 1.024 115 S CB -0.515 62.713 63.200 0.048 0.000 0.861 115 S HN 0.743 nan 8.310 nan 0.000 0.456 116 A N 0.933 123.803 122.820 0.084 0.000 1.969 116 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 116 A C 2.037 179.651 177.584 0.049 0.000 1.169 116 A CA 1.044 53.118 52.037 0.062 0.000 0.635 116 A CB -0.613 18.425 19.000 0.062 0.000 0.810 116 A HN 0.503 nan 8.150 nan 0.000 0.445 117 I N -0.061 120.549 120.570 0.067 0.000 2.202 117 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 117 I C 2.088 178.229 176.117 0.039 0.000 1.091 117 I CA 1.133 62.461 61.300 0.047 0.000 1.368 117 I CB -0.411 37.631 38.000 0.071 0.000 1.058 117 I HN 0.229 nan 8.210 nan 0.000 0.410 118 N N 1.150 119.878 118.700 0.047 0.000 2.166 118 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 118 N C 1.902 177.431 175.510 0.031 0.000 1.019 118 N CA 1.514 54.586 53.050 0.037 0.000 0.856 118 N CB -0.428 38.082 38.487 0.038 0.000 0.993 118 N HN 0.352 nan 8.380 nan 0.000 0.426 119 A N 0.476 123.316 122.820 0.033 0.000 1.908 119 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 119 A C 2.427 180.024 177.584 0.021 0.000 1.181 119 A CA 1.484 53.538 52.037 0.029 0.000 0.627 119 A CB -0.734 18.284 19.000 0.030 0.000 0.818 119 A HN 0.120 nan 8.150 nan 0.000 0.445 120 V N -0.135 119.790 119.914 0.018 0.000 2.379 120 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 120 V C 2.467 178.567 176.094 0.009 0.000 1.044 120 V CA 2.169 64.475 62.300 0.010 0.000 1.036 120 V CB -0.605 31.220 31.823 0.003 0.000 0.664 120 V HN 0.626 nan 8.190 nan 0.000 0.453 121 K N -0.075 120.332 120.400 0.012 0.000 2.147 121 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 121 K C 1.821 178.429 176.600 0.013 0.000 1.049 121 K CA 1.242 57.536 56.287 0.011 0.000 0.936 121 K CB -0.142 32.366 32.500 0.014 0.000 0.722 121 K HN 0.396 nan 8.250 nan 0.000 0.446 122 L N -0.136 121.097 121.223 0.017 0.000 2.599 122 L HA 0.081 4.420 4.340 -0.001 0.000 0.230 122 L C 1.032 177.911 176.870 0.015 0.000 1.141 122 L CA 0.468 55.319 54.840 0.018 0.000 0.877 122 L CB 0.034 42.107 42.059 0.023 0.000 1.009 122 L HN 0.466 nan 8.230 nan 0.000 0.447 123 G N 0.328 109.135 108.800 0.012 0.000 2.168 123 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.257 123 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.257 123 G C 0.974 175.881 174.900 0.011 0.000 0.997 123 G CA 0.640 45.745 45.100 0.009 0.000 0.708 123 G HN 0.443 nan 8.290 nan 0.000 0.520 124 K N -0.390 120.018 120.400 0.014 0.000 2.356 124 K HA 0.537 4.856 4.320 -0.001 0.000 0.195 124 K C 1.075 177.683 176.600 0.014 0.000 1.037 124 K CA 0.926 57.222 56.287 0.015 0.000 1.014 124 K CB 0.567 33.079 32.500 0.020 0.000 0.815 124 K HN 0.715 nan 8.250 nan 0.000 0.507 125 A N 1.937 124.765 122.820 0.012 0.000 2.556 125 A HA 0.527 4.846 4.320 -0.001 0.000 0.294 125 A C -2.801 174.786 177.584 0.005 0.000 1.091 125 A CA -1.507 50.536 52.037 0.010 0.000 0.704 125 A CB 1.287 20.295 19.000 0.013 0.000 1.300 125 A HN -0.170 nan 8.150 nan 0.000 0.406 126 P HA 0.384 nan 4.420 nan 0.000 0.278 126 P C 0.799 178.095 177.300 -0.005 0.000 1.258 126 P CA 0.284 63.383 63.100 -0.002 0.000 0.811 126 P CB 1.372 33.071 31.700 -0.002 0.000 1.063 127 A N 1.753 124.567 122.820 -0.009 0.000 1.986 127 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 127 A C 2.174 179.746 177.584 -0.019 0.000 1.171 127 A CA 2.408 54.435 52.037 -0.016 0.000 0.640 127 A CB -1.778 17.211 19.000 -0.018 0.000 0.811 127 A HN 0.679 nan 8.150 nan 0.000 0.451 128 S N 0.300 115.991 115.700 -0.016 0.000 2.469 128 S HA -0.123 4.347 4.470 -0.001 0.000 0.238 128 S C 1.774 176.364 174.600 -0.016 0.000 0.998 128 S CA 1.460 59.650 58.200 -0.017 0.000 0.957 128 S CB -0.766 62.426 63.200 -0.013 0.000 0.764 128 S HN 0.969 nan 8.310 nan 0.000 0.514 129 S N 0.776 116.469 115.700 -0.011 0.000 2.603 129 S HA 0.290 4.760 4.470 -0.001 0.000 0.220 129 S C 0.559 175.153 174.600 -0.011 0.000 0.967 129 S CA -0.553 57.644 58.200 -0.006 0.000 0.920 129 S CB -0.746 62.456 63.200 0.003 0.000 0.773 129 S HN 0.503 nan 8.310 nan 0.000 0.529 130 L N 2.916 124.123 121.223 -0.025 0.000 2.483 130 L HA 0.279 4.619 4.340 -0.001 0.000 0.276 130 L C -1.809 175.018 176.870 -0.071 0.000 1.213 130 L CA -1.802 53.011 54.840 -0.046 0.000 0.843 130 L CB -0.042 41.982 42.059 -0.058 0.000 1.107 130 L HN 0.143 nan 8.230 nan 0.000 0.487 131 P HA 0.023 nan 4.420 nan 0.000 0.272 131 P C -1.222 175.959 177.300 -0.198 0.000 1.230 131 P CA -0.348 62.658 63.100 -0.156 0.000 0.788 131 P CB 0.543 32.067 31.700 -0.294 0.000 0.949 132 D N 1.938 122.249 120.400 -0.150 0.000 2.365 132 D HA 0.296 4.936 4.640 -0.001 0.000 0.237 132 D C 0.097 176.288 176.300 -0.182 0.000 1.190 132 D CA 0.225 54.150 54.000 -0.125 0.000 0.867 132 D CB 0.334 41.098 40.800 -0.060 0.000 1.050 132 D HN 0.220 nan 8.370 nan 0.000 0.491 133 L N 2.129 123.225 121.223 -0.212 0.000 2.333 133 L HA 0.627 4.966 4.340 -0.001 0.000 0.269 133 L C -0.512 176.345 176.870 -0.022 0.000 1.010 133 L CA -1.161 53.525 54.840 -0.257 0.000 0.818 133 L CB 1.906 43.692 42.059 -0.454 0.000 1.306 133 L HN 0.205 nan 8.230 nan 0.000 0.430 134 F N 1.291 121.156 119.950 -0.141 0.000 2.591 134 F HA 0.800 5.325 4.527 -0.003 0.000 0.309 134 F C -1.108 174.660 175.800 -0.054 0.000 1.098 134 F CA -0.436 57.512 58.000 -0.086 0.000 0.937 134 F CB 1.858 40.823 39.000 -0.058 0.000 1.250 134 F HN 0.471 nan 8.300 nan 0.000 0.447 135 A N 3.497 125.720 122.820 -0.996 0.000 2.393 135 A HA 0.843 5.162 4.320 -0.001 0.000 0.306 135 A C -1.428 175.445 177.584 -1.186 0.000 1.050 135 A CA -0.437 51.128 52.037 -0.788 0.000 0.724 135 A CB 1.170 19.934 19.000 -0.394 0.000 1.248 135 A HN 1.351 nan 8.150 nan 0.000 0.424 136 A N 1.561 123.976 122.820 -0.674 0.000 2.309 136 A HA 0.615 4.934 4.320 -0.001 0.000 0.290 136 A C 0.783 178.161 177.584 -0.343 0.000 1.206 136 A CA 0.266 52.051 52.037 -0.420 0.000 0.850 136 A CB -0.125 18.831 19.000 -0.075 0.000 1.118 136 A HN 1.751 nan 8.150 nan 0.000 0.523 137 G N 0.797 109.370 108.800 -0.377 0.000 2.527 137 G HA2 0.335 4.294 3.960 -0.001 0.000 0.248 137 G HA3 0.335 4.294 3.960 -0.001 0.000 0.248 137 G C 0.526 175.127 174.900 -0.498 0.000 1.231 137 G CA -0.172 44.653 45.100 -0.459 0.000 0.838 137 G HN 0.932 nan 8.290 nan 0.000 0.570 138 H N 0.590 119.170 119.070 -0.817 0.000 2.352 138 H HA -0.135 4.419 4.556 -0.002 0.000 0.299 138 H C 2.340 177.163 175.328 -0.841 0.000 1.097 138 H CA 1.738 56.957 56.048 -1.382 0.000 1.311 138 H CB 0.420 29.166 29.762 -1.693 0.000 1.377 138 H HN 0.595 nan 8.280 nan 0.000 0.504 139 E N 1.059 120.842 120.200 -0.694 0.000 2.047 139 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 139 E C 2.459 178.969 176.600 -0.150 0.000 0.987 139 E CA 0.977 57.034 56.400 -0.572 0.000 0.799 139 E CB -0.219 29.148 29.700 -0.556 0.000 0.752 139 E HN 0.472 nan 8.360 nan 0.000 0.449 140 A N 1.150 123.861 122.820 -0.181 0.000 1.902 140 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 140 A C 2.379 179.897 177.584 -0.110 0.000 1.181 140 A CA 1.827 53.807 52.037 -0.095 0.000 0.623 140 A CB -0.889 18.053 19.000 -0.098 0.000 0.818 140 A HN 0.280 nan 8.150 nan 0.000 0.443 141 A N -1.285 121.418 122.820 -0.195 0.000 1.933 141 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 141 A C 2.047 179.435 177.584 -0.327 0.000 1.175 141 A CA 1.310 53.097 52.037 -0.416 0.000 0.628 141 A CB -0.909 17.887 19.000 -0.340 0.000 0.814 141 A HN 0.838 nan 8.150 nan 0.000 0.444 142 W N 0.782 122.037 121.300 -0.074 0.000 2.321 142 W HA -0.283 4.373 4.660 -0.008 0.000 0.306 142 W C 2.246 178.705 176.519 -0.100 0.000 1.217 142 W CA 2.595 59.984 57.345 0.073 0.000 1.257 142 W CB -0.368 29.339 29.460 0.412 0.000 1.145 142 W HN 0.426 nan 8.180 nan 0.000 0.509 143 A N 0.075 123.038 122.820 0.239 0.000 1.898 143 A HA -0.090 4.229 4.320 -0.001 0.000 0.214 143 A C 2.045 179.619 177.584 -0.017 0.000 1.183 143 A CA 1.438 53.611 52.037 0.226 0.000 0.622 143 A CB -0.971 18.220 19.000 0.319 0.000 0.824 143 A HN 0.272 nan 8.150 nan 0.000 0.444 144 I N -1.343 119.162 120.570 -0.108 0.000 2.286 144 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 144 I C 1.730 177.782 176.117 -0.108 0.000 1.115 144 I CA 1.061 62.301 61.300 -0.100 0.000 1.392 144 I CB -0.269 37.594 38.000 -0.228 0.000 1.065 144 I HN 0.239 nan 8.210 nan 0.000 0.418 145 F N 1.141 120.867 119.950 -0.374 0.000 2.661 145 F HA 0.074 4.602 4.527 0.000 0.000 0.298 145 F C 1.147 176.569 175.800 -0.630 0.000 1.137 145 F CA 0.105 57.741 58.000 -0.607 0.000 1.454 145 F CB -0.594 37.581 39.000 -1.374 0.000 1.103 145 F HN 0.036 nan 8.300 nan 0.000 0.577 146 R N -1.451 118.773 120.500 -0.460 0.000 3.531 146 R HA -0.231 4.108 4.340 -0.001 0.000 0.280 146 R C 0.475 176.755 176.300 -0.035 0.000 1.130 146 R CA 0.249 56.092 56.100 -0.427 0.000 0.757 146 R CB -2.683 27.303 30.300 -0.522 0.000 1.218 146 R HN 0.143 nan 8.270 nan 0.000 0.454 147 F N 0.009 119.725 119.950 -0.391 0.000 2.293 147 F HA 0.115 4.642 4.527 0.000 0.000 0.300 147 F C 1.909 177.362 175.800 -0.580 0.000 1.086 147 F CA 1.374 59.005 58.000 -0.616 0.000 1.375 147 F CB -0.022 38.104 39.000 -1.457 0.000 1.045 147 F HN 0.411 nan 8.300 nan 0.000 0.516 148 G N -1.930 106.597 108.800 -0.455 0.000 2.349 148 G HA2 0.337 4.296 3.960 -0.001 0.000 0.294 148 G HA3 0.337 4.296 3.960 -0.001 0.000 0.294 148 G C -2.500 172.279 174.900 -0.202 0.000 1.380 148 G CA -0.676 43.896 45.100 -0.880 0.000 0.811 148 G HN -0.324 nan 8.290 nan 0.000 0.519 149 P HA 0.061 nan 4.420 nan 0.000 0.216 149 P C 0.525 177.958 177.300 0.221 0.000 1.153 149 P CA 0.918 64.069 63.100 0.084 0.000 0.844 149 P CB 0.260 31.968 31.700 0.013 0.000 0.787 150 R N -2.521 118.097 120.500 0.196 0.000 2.626 150 R HA 0.282 4.621 4.340 -0.001 0.000 0.274 150 R C -1.088 175.230 176.300 0.030 0.000 1.031 150 R CA -0.979 55.226 56.100 0.175 0.000 0.898 150 R CB 1.254 31.598 30.300 0.074 0.000 1.222 150 R HN -0.052 nan 8.270 nan 0.000 0.455 151 Y N 4.629 124.777 120.300 -0.253 0.000 2.712 151 Y HA 0.054 4.601 4.550 -0.005 0.000 0.333 151 Y C -1.550 174.043 175.900 -0.513 0.000 1.225 151 Y CA -0.484 57.124 58.100 -0.820 0.000 1.499 151 Y CB 0.755 38.928 38.460 -0.477 0.000 1.288 151 Y HN 0.393 nan 8.280 nan 0.000 0.575 152 P HA 0.185 nan 4.420 nan 0.000 0.253 152 P C -1.421 175.372 177.300 -0.845 0.000 1.863 152 P CA -0.179 61.811 63.100 -1.849 0.000 1.145 152 P CB 0.248 30.913 31.700 -1.725 0.000 1.666 153 D N 1.206 121.395 120.400 -0.352 0.000 2.295 153 D HA 0.387 5.026 4.640 -0.001 0.000 0.248 153 D C 0.243 176.758 176.300 0.358 0.000 1.154 153 D CA 0.003 54.016 54.000 0.021 0.000 0.857 153 D CB 1.831 42.626 40.800 -0.007 0.000 1.117 153 D HN 0.145 nan 8.370 nan 0.000 0.468 154 A N 2.659 125.686 122.820 0.346 0.000 2.306 154 A HA 0.477 4.797 4.320 -0.001 0.000 0.314 154 A C -0.259 177.377 177.584 0.087 0.000 1.164 154 A CA -0.592 51.602 52.037 0.262 0.000 0.822 154 A CB 0.259 19.413 19.000 0.257 0.000 1.130 154 A HN 0.351 nan 8.150 nan 0.000 0.496 155 F N 1.560 121.579 119.950 0.115 0.000 2.602 155 F HA 0.075 4.596 4.527 -0.009 0.000 0.367 155 F C 1.755 177.601 175.800 0.076 0.000 1.126 155 F CA 0.158 58.179 58.000 0.034 0.000 1.321 155 F CB 0.396 39.290 39.000 -0.175 0.000 1.094 155 F HN 0.600 nan 8.300 nan 0.000 0.594 156 K N 1.489 122.070 120.400 0.300 0.000 2.103 156 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 156 K C 1.170 177.875 176.600 0.174 0.000 1.048 156 K CA 1.662 58.063 56.287 0.190 0.000 0.930 156 K CB -0.404 32.188 32.500 0.154 0.000 0.716 156 K HN 0.709 nan 8.250 nan 0.000 0.444 157 D N -0.323 120.212 120.400 0.225 0.000 2.325 157 D HA -0.041 4.598 4.640 -0.001 0.000 0.225 157 D C 0.214 176.641 176.300 0.211 0.000 1.096 157 D CA -0.102 54.012 54.000 0.189 0.000 0.844 157 D CB -0.388 40.517 40.800 0.174 0.000 0.925 157 D HN -0.222 nan 8.370 nan 0.000 0.513 158 T N 0.535 115.228 114.554 0.232 0.000 2.908 158 T HA -0.068 4.281 4.350 -0.001 0.000 0.301 158 T C 1.051 175.812 174.700 0.102 0.000 1.019 158 T CA 0.048 62.271 62.100 0.205 0.000 1.152 158 T CB 0.703 69.675 68.868 0.174 0.000 0.966 158 T HN -0.003 nan 8.240 nan 0.000 0.540 159 Q N 3.267 123.125 119.800 0.097 0.000 2.435 159 Q HA 0.073 4.412 4.340 -0.001 0.000 0.207 159 Q C 0.357 176.313 176.000 -0.074 0.000 0.956 159 Q CA 0.247 56.058 55.803 0.015 0.000 0.917 159 Q CB 0.022 28.776 28.738 0.027 0.000 0.997 159 Q HN 0.760 nan 8.270 nan 0.000 0.497 160 F N 3.984 123.813 119.950 -0.202 0.000 2.443 160 F HA 0.131 4.658 4.527 0.001 0.000 0.353 160 F C -1.761 173.790 175.800 -0.416 0.000 1.101 160 F CA -2.437 55.326 58.000 -0.395 0.000 1.226 160 F CB 0.946 39.499 39.000 -0.745 0.000 1.140 160 F HN -0.129 nan 8.300 nan 0.000 0.557 161 P HA -0.020 nan 4.420 nan 0.000 0.249 161 P C 0.857 177.875 177.300 -0.471 0.000 1.737 161 P CA 0.193 62.867 63.100 -0.708 0.000 1.128 161 P CB -0.071 31.183 31.700 -0.743 0.000 1.942 162 V N 0.777 120.573 119.914 -0.195 0.000 2.867 162 V HA -0.253 3.866 4.120 -0.001 0.000 0.260 162 V C 2.360 178.440 176.094 -0.024 0.000 1.099 162 V CA 1.505 63.761 62.300 -0.074 0.000 1.122 162 V CB -1.326 30.461 31.823 -0.060 0.000 0.708 162 V HN 0.333 nan 8.190 nan 0.000 0.490 163 Q N 2.491 122.246 119.800 -0.075 0.000 2.291 163 Q HA -0.009 4.330 4.340 -0.001 0.000 0.206 163 Q C 1.657 177.609 176.000 -0.080 0.000 0.976 163 Q CA 2.159 57.928 55.803 -0.055 0.000 0.875 163 Q CB -0.432 28.266 28.738 -0.067 0.000 0.927 163 Q HN 0.743 nan 8.270 nan 0.000 0.450 164 A N 1.721 124.457 122.820 -0.140 0.000 2.577 164 A HA 0.071 4.390 4.320 -0.001 0.000 0.280 164 A C 1.820 179.298 177.584 -0.177 0.000 1.331 164 A CA 0.025 51.968 52.037 -0.157 0.000 0.935 164 A CB -0.257 18.612 19.000 -0.218 0.000 1.082 164 A HN 0.516 nan 8.150 nan 0.000 0.525 165 Q N -0.390 119.309 119.800 -0.170 0.000 2.135 165 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 165 Q C 1.860 177.372 176.000 -0.814 0.000 0.981 165 Q CA 1.762 57.288 55.803 -0.462 0.000 0.856 165 Q CB -0.635 28.022 28.738 -0.135 0.000 0.902 165 Q HN 0.492 nan 8.270 nan 0.000 0.425 166 A N 1.310 123.934 122.820 -0.327 0.000 1.908 166 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 166 A C 1.846 179.358 177.584 -0.120 0.000 1.181 166 A CA 1.774 53.734 52.037 -0.128 0.000 0.627 166 A CB -0.435 18.582 19.000 0.027 0.000 0.818 166 A HN 0.468 nan 8.150 nan 0.000 0.445 167 E N -0.639 119.475 120.200 -0.143 0.000 2.106 167 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 167 E C 1.863 178.404 176.600 -0.099 0.000 0.984 167 E CA 0.942 57.286 56.400 -0.093 0.000 0.806 167 E CB -0.348 29.293 29.700 -0.099 0.000 0.750 167 E HN 0.533 nan 8.360 nan 0.000 0.458 168 L N -0.251 120.850 121.223 -0.203 0.000 2.042 168 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 168 L C 1.727 178.614 176.870 0.028 0.000 1.076 168 L CA 1.804 56.550 54.840 -0.156 0.000 0.749 168 L CB -0.593 41.295 42.059 -0.285 0.000 0.893 168 L HN 0.272 nan 8.230 nan 0.000 0.432 169 W N -0.437 120.891 121.300 0.046 0.000 2.374 169 W HA -0.202 4.456 4.660 -0.003 0.000 0.288 169 W C 2.512 179.065 176.519 0.056 0.000 1.218 169 W CA 0.519 57.874 57.345 0.018 0.000 1.245 169 W CB -0.399 28.909 29.460 -0.254 0.000 1.126 169 W HN 0.244 nan 8.180 nan 0.000 0.545 170 Q N 0.638 120.569 119.800 0.219 0.000 2.170 170 Q HA -0.261 4.078 4.340 -0.001 0.000 0.203 170 Q C 2.210 178.273 176.000 0.105 0.000 0.976 170 Q CA 1.789 57.675 55.803 0.138 0.000 0.858 170 Q CB -0.346 28.436 28.738 0.073 0.000 0.907 170 Q HN 0.553 nan 8.270 nan 0.000 0.433 171 Q N -0.624 119.231 119.800 0.092 0.000 2.360 171 Q HA 0.098 4.437 4.340 -0.001 0.000 0.202 171 Q C 0.221 176.266 176.000 0.076 0.000 0.915 171 Q CA -0.041 55.791 55.803 0.049 0.000 0.943 171 Q CB 0.192 28.926 28.738 -0.007 0.000 1.064 171 Q HN 0.223 nan 8.270 nan 0.000 0.511 172 M N 2.262 121.956 119.600 0.156 0.000 2.211 172 M HA 0.375 4.854 4.480 -0.001 0.000 0.356 172 M C -0.448 175.919 176.300 0.112 0.000 1.216 172 M CA -0.835 54.565 55.300 0.168 0.000 1.134 172 M CB 1.636 34.400 32.600 0.273 0.000 1.564 172 M HN 0.098 nan 8.290 nan 0.000 0.463 173 V N 1.240 121.207 119.914 0.089 0.000 3.078 173 V HA 0.727 4.846 4.120 -0.001 0.000 0.311 173 V C -2.948 173.201 176.094 0.092 0.000 1.138 173 V CA -2.435 59.911 62.300 0.076 0.000 1.007 173 V CB 1.558 33.419 31.823 0.063 0.000 1.045 173 V HN 0.598 nan 8.190 nan 0.000 0.432 174 P HA 0.254 nan 4.420 nan 0.000 0.267 174 P C -1.219 176.246 177.300 0.276 0.000 1.200 174 P CA 0.411 63.593 63.100 0.136 0.000 0.772 174 P CB 0.291 32.093 31.700 0.169 0.000 0.855 175 D N 1.478 122.047 120.400 0.282 0.000 2.391 175 D HA 0.175 4.814 4.640 -0.001 0.000 0.245 175 D C -0.602 175.913 176.300 0.359 0.000 1.069 175 D CA -0.400 53.818 54.000 0.363 0.000 0.831 175 D CB 0.698 41.711 40.800 0.354 0.000 1.204 175 D HN 0.252 nan 8.370 nan 0.000 0.503 176 W N 3.556 124.932 121.300 0.128 0.000 3.239 176 W HA 0.189 4.849 4.660 -0.001 0.000 0.368 176 W C 1.809 178.387 176.519 0.099 0.000 1.154 176 W CA -0.400 57.006 57.345 0.102 0.000 1.860 176 W CB -0.354 29.157 29.460 0.085 0.000 1.094 176 W HN 0.438 nan 8.180 nan 0.000 0.643 177 L N 0.881 122.275 121.223 0.285 0.000 2.051 177 L HA -0.138 4.201 4.340 -0.001 0.000 0.214 177 L C 2.354 179.307 176.870 0.137 0.000 1.076 177 L CA 2.528 57.491 54.840 0.205 0.000 0.758 177 L CB -0.910 41.252 42.059 0.173 0.000 0.890 177 L HN 0.109 nan 8.230 nan 0.000 0.433 178 G N -2.263 106.592 108.800 0.092 0.000 2.470 178 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.220 178 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.220 178 G C 1.343 176.271 174.900 0.048 0.000 1.121 178 G CA 0.849 45.973 45.100 0.040 0.000 0.766 178 G HN 0.481 nan 8.290 nan 0.000 0.553 179 S N 0.030 115.784 115.700 0.090 0.000 2.572 179 S HA 0.428 4.897 4.470 -0.001 0.000 0.228 179 S C 0.479 175.165 174.600 0.144 0.000 0.963 179 S CA -0.145 58.119 58.200 0.106 0.000 0.939 179 S CB 0.105 63.383 63.200 0.130 0.000 0.804 179 S HN 0.274 nan 8.310 nan 0.000 0.480 180 M N 1.398 121.076 119.600 0.131 0.000 2.724 180 M HA 0.496 4.975 4.480 -0.001 0.000 0.310 180 M C -2.664 173.677 176.300 0.069 0.000 1.217 180 M CA -2.300 53.067 55.300 0.111 0.000 0.894 180 M CB 0.825 33.502 32.600 0.129 0.000 1.719 180 M HN -0.192 nan 8.290 nan 0.000 0.479 181 P HA 0.250 nan 4.420 nan 0.000 0.273 181 P C -1.084 176.226 177.300 0.017 0.000 1.250 181 P CA -0.289 62.828 63.100 0.028 0.000 0.793 181 P CB 0.424 32.136 31.700 0.019 0.000 1.011 182 T N 1.019 115.579 114.554 0.010 0.000 2.841 182 T HA 0.471 4.820 4.350 -0.001 0.000 0.285 182 T C -2.282 172.414 174.700 -0.006 0.000 0.991 182 T CA -0.989 61.112 62.100 0.001 0.000 0.966 182 T CB 0.397 69.274 68.868 0.015 0.000 0.962 182 T HN 0.295 nan 8.240 nan 0.000 0.438 183 P HA 0.146 nan 4.420 nan 0.000 0.269 183 P C 0.234 177.474 177.300 -0.100 0.000 1.209 183 P CA -0.591 62.473 63.100 -0.061 0.000 0.776 183 P CB 0.443 32.100 31.700 -0.072 0.000 0.876 184 N N 2.604 121.196 118.700 -0.181 0.000 2.356 184 N HA -0.054 4.685 4.740 -0.001 0.000 0.252 184 N C -1.509 173.887 175.510 -0.191 0.000 1.241 184 N CA -0.889 52.048 53.050 -0.188 0.000 0.861 184 N CB 0.522 38.832 38.487 -0.295 0.000 1.075 184 N HN 0.157 nan 8.380 nan 0.000 0.461 185 P HA -0.090 nan 4.420 nan 0.000 0.220 185 P C 0.964 178.224 177.300 -0.067 0.000 1.144 185 P CA 1.252 64.323 63.100 -0.049 0.000 0.800 185 P CB 0.164 31.867 31.700 0.005 0.000 0.772 186 T N -1.089 113.398 114.554 -0.112 0.000 2.759 186 T HA -0.128 4.221 4.350 -0.001 0.000 0.269 186 T C 1.788 176.408 174.700 -0.133 0.000 1.042 186 T CA 1.187 63.235 62.100 -0.085 0.000 1.140 186 T CB -0.955 67.893 68.868 -0.033 0.000 0.864 186 T HN -0.061 nan 8.240 nan 0.000 0.455 187 V N 1.704 121.454 119.914 -0.273 0.000 2.255 187 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 187 V C 2.881 178.931 176.094 -0.073 0.000 1.051 187 V CA 1.948 64.137 62.300 -0.186 0.000 1.018 187 V CB -1.193 30.498 31.823 -0.220 0.000 0.641 187 V HN 0.557 nan 8.190 nan 0.000 0.445 188 A N -0.060 122.725 122.820 -0.058 0.000 1.969 188 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 188 A C 2.014 179.598 177.584 -0.001 0.000 1.169 188 A CA 1.752 53.776 52.037 -0.021 0.000 0.635 188 A CB -0.598 18.394 19.000 -0.012 0.000 0.810 188 A HN 0.608 nan 8.150 nan 0.000 0.445 189 N N 0.164 118.867 118.700 0.005 0.000 2.244 189 N HA -0.044 4.695 4.740 -0.001 0.000 0.183 189 N C 1.588 177.118 175.510 0.032 0.000 1.016 189 N CA 1.069 54.140 53.050 0.035 0.000 0.866 189 N CB -0.409 38.112 38.487 0.057 0.000 0.980 189 N HN 0.512 nan 8.380 nan 0.000 0.430 190 L N 0.055 121.288 121.223 0.017 0.000 2.093 190 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 190 L C 2.475 179.344 176.870 -0.001 0.000 1.085 190 L CA 0.747 55.594 54.840 0.013 0.000 0.755 190 L CB -0.437 41.632 42.059 0.018 0.000 0.904 190 L HN 0.129 nan 8.230 nan 0.000 0.435 191 S N 0.151 115.850 115.700 -0.002 0.000 2.356 191 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 191 S C 2.023 176.621 174.600 -0.004 0.000 1.032 191 S CA 1.431 59.628 58.200 -0.005 0.000 1.005 191 S CB -0.008 63.191 63.200 -0.002 0.000 0.867 191 S HN 0.327 nan 8.310 nan 0.000 0.449 192 K N 0.316 120.721 120.400 0.007 0.000 2.063 192 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 192 K C 2.100 178.702 176.600 0.004 0.000 1.048 192 K CA 1.442 57.736 56.287 0.011 0.000 0.928 192 K CB -0.426 32.092 32.500 0.031 0.000 0.713 192 K HN 0.316 nan 8.250 nan 0.000 0.442 193 L N 1.179 122.412 121.223 0.016 0.000 1.994 193 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 193 L C 2.255 179.084 176.870 -0.068 0.000 1.071 193 L CA 1.909 56.749 54.840 -0.001 0.000 0.745 193 L CB -0.766 41.305 42.059 0.020 0.000 0.892 193 L HN 0.136 nan 8.230 nan 0.000 0.431 194 A N -0.330 122.455 122.820 -0.058 0.000 1.908 194 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 194 A C 2.281 179.831 177.584 -0.057 0.000 1.181 194 A CA 2.239 54.236 52.037 -0.067 0.000 0.627 194 A CB -0.925 18.048 19.000 -0.046 0.000 0.818 194 A HN 0.545 nan 8.150 nan 0.000 0.445 195 I N -0.718 119.827 120.570 -0.042 0.000 2.202 195 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 195 I C 2.533 178.620 176.117 -0.050 0.000 1.091 195 I CA 1.743 63.021 61.300 -0.035 0.000 1.368 195 I CB -0.267 37.719 38.000 -0.023 0.000 1.058 195 I HN 0.366 nan 8.210 nan 0.000 0.410 196 K N 1.387 121.748 120.400 -0.064 0.000 2.103 196 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 196 K C 2.052 178.584 176.600 -0.114 0.000 1.048 196 K CA 1.498 57.730 56.287 -0.092 0.000 0.930 196 K CB -0.064 32.367 32.500 -0.114 0.000 0.716 196 K HN 0.309 nan 8.250 nan 0.000 0.444 197 L N 0.174 121.318 121.223 -0.132 0.000 2.418 197 L HA -0.045 4.294 4.340 -0.001 0.000 0.218 197 L C 0.304 177.129 176.870 -0.075 0.000 1.125 197 L CA 0.376 55.126 54.840 -0.150 0.000 0.835 197 L CB -0.232 41.679 42.059 -0.246 0.000 0.953 197 L HN 0.330 nan 8.230 nan 0.000 0.454 198 D N 1.024 121.395 120.400 -0.047 0.000 2.699 198 D HA -0.110 4.529 4.640 -0.001 0.000 0.239 198 D C 0.114 176.447 176.300 0.055 0.000 1.136 198 D CA 1.070 55.067 54.000 -0.006 0.000 0.668 198 D CB -0.975 39.818 40.800 -0.012 0.000 1.060 198 D HN 0.570 nan 8.370 nan 0.000 0.429 199 G N -0.629 108.202 108.800 0.053 0.000 3.160 199 G HA2 0.437 4.396 3.960 -0.001 0.000 0.573 199 G HA3 0.437 4.396 3.960 -0.001 0.000 0.573 199 G C -0.529 174.452 174.900 0.135 0.000 1.286 199 G CA -0.091 45.086 45.100 0.128 0.000 1.151 199 G HN 0.694 nan 8.290 nan 0.000 0.555 200 T N 0.327 114.887 114.554 0.011 0.000 2.894 200 T HA 0.644 4.993 4.350 -0.001 0.000 0.309 200 T C -0.222 174.451 174.700 -0.045 0.000 1.208 200 T CA -0.241 61.864 62.100 0.007 0.000 1.016 200 T CB 1.903 70.734 68.868 -0.062 0.000 1.192 200 T HN 1.195 nan 8.240 nan 0.000 0.491 201 V N 5.373 125.274 119.914 -0.022 0.000 2.432 201 V HA 0.383 4.503 4.120 -0.001 0.000 0.271 201 V C 0.167 176.232 176.094 -0.049 0.000 1.046 201 V CA -0.465 61.806 62.300 -0.048 0.000 0.945 201 V CB 0.694 32.486 31.823 -0.052 0.000 0.992 201 V HN 0.678 nan 8.190 nan 0.000 0.471 202 L N 6.510 127.698 121.223 -0.059 0.000 2.265 202 L HA 0.546 4.885 4.340 -0.001 0.000 0.288 202 L C -0.343 176.482 176.870 -0.075 0.000 1.058 202 L CA -0.104 54.696 54.840 -0.067 0.000 0.809 202 L CB 1.060 43.071 42.059 -0.079 0.000 1.179 202 L HN 0.506 nan 8.230 nan 0.000 0.429 203 L N 4.333 125.512 121.223 -0.074 0.000 2.343 203 L HA 0.575 4.914 4.340 -0.001 0.000 0.278 203 L C -0.040 176.814 176.870 -0.027 0.000 0.996 203 L CA 0.084 54.889 54.840 -0.058 0.000 0.831 203 L CB 1.520 43.539 42.059 -0.067 0.000 1.232 203 L HN 0.804 nan 8.230 nan 0.000 0.413 204 S N 2.795 118.529 115.700 0.058 0.000 2.745 204 S HA 0.610 5.079 4.470 -0.001 0.000 0.306 204 S C -1.080 173.689 174.600 0.282 0.000 1.137 204 S CA -0.668 57.617 58.200 0.141 0.000 0.900 204 S CB 1.834 65.047 63.200 0.023 0.000 1.176 204 S HN 0.813 nan 8.310 nan 0.000 0.520 205 H N -0.407 118.734 119.070 0.118 0.000 3.083 205 H HA 0.416 4.971 4.556 -0.001 0.000 0.339 205 H C 0.182 175.545 175.328 0.059 0.000 1.020 205 H CA 0.414 56.521 56.048 0.098 0.000 1.360 205 H CB 1.603 31.436 29.762 0.119 0.000 1.811 205 H HN 0.962 nan 8.280 nan 0.000 0.493 206 S N 2.409 118.013 115.700 -0.161 0.000 4.151 206 S HA -0.408 4.061 4.470 -0.001 0.000 0.603 206 S C 1.776 176.345 174.600 -0.052 0.000 1.878 206 S CA 2.046 60.202 58.200 -0.074 0.000 4.246 206 S CB -1.414 61.657 63.200 -0.214 0.000 0.211 206 S HN 0.904 nan 8.310 nan 0.000 0.469 207 Q N 0.802 120.555 119.800 -0.079 0.000 2.096 207 Q HA -0.184 4.155 4.340 -0.001 0.000 0.208 207 Q C 1.963 177.770 176.000 -0.322 0.000 0.993 207 Q CA 2.891 58.626 55.803 -0.113 0.000 0.862 207 Q CB -0.401 28.308 28.738 -0.049 0.000 0.915 207 Q HN 0.831 nan 8.270 nan 0.000 0.416 208 S N -1.408 113.995 115.700 -0.495 0.000 2.593 208 S HA 0.131 4.600 4.470 -0.001 0.000 0.217 208 S C 1.680 176.032 174.600 -0.414 0.000 0.966 208 S CA 0.214 57.787 58.200 -1.044 0.000 0.914 208 S CB 0.247 62.933 63.200 -0.857 0.000 0.776 208 S HN 0.516 nan 8.310 nan 0.000 0.523 209 G N 2.407 111.123 108.800 -0.140 0.000 2.469 209 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.219 209 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.219 209 G C 1.191 176.186 174.900 0.159 0.000 1.150 209 G CA 1.108 46.235 45.100 0.045 0.000 0.763 209 G HN 0.568 nan 8.290 nan 0.000 0.561 210 I N -0.681 119.993 120.570 0.173 0.000 2.676 210 I HA 0.042 4.211 4.170 -0.001 0.000 0.259 210 I C 2.239 178.576 176.117 0.366 0.000 1.194 210 I CA 0.063 61.561 61.300 0.329 0.000 1.473 210 I CB -0.187 37.940 38.000 0.213 0.000 1.096 210 I HN 0.165 nan 8.210 nan 0.000 0.443 211 Y N 1.257 121.603 120.300 0.077 0.000 2.081 211 Y HA -0.159 4.390 4.550 -0.001 0.000 0.280 211 Y C -0.206 175.678 175.900 -0.027 0.000 1.163 211 Y CA 1.207 59.323 58.100 0.028 0.000 1.135 211 Y CB -2.735 35.733 38.460 0.012 0.000 0.970 211 Y HN 0.263 nan 8.280 nan 0.000 0.498 212 P HA -0.141 nan 4.420 nan 0.000 0.218 212 P C 1.496 178.691 177.300 -0.175 0.000 1.149 212 P CA 1.527 64.532 63.100 -0.157 0.000 0.817 212 P CB -0.314 31.166 31.700 -0.366 0.000 0.785 213 F N -0.207 119.784 119.950 0.069 0.000 2.146 213 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 213 F C 2.522 178.345 175.800 0.037 0.000 1.096 213 F CA 1.305 59.330 58.000 0.043 0.000 1.275 213 F CB -1.485 37.502 39.000 -0.022 0.000 1.008 213 F HN -0.061 nan 8.300 nan 0.000 0.480 214 Q N -0.289 119.640 119.800 0.214 0.000 2.084 214 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 214 Q C 2.174 178.216 176.000 0.070 0.000 0.978 214 Q CA 2.079 57.954 55.803 0.119 0.000 0.844 214 Q CB -0.577 28.214 28.738 0.088 0.000 0.898 214 Q HN 0.351 nan 8.270 nan 0.000 0.426 215 T N 0.952 115.537 114.554 0.052 0.000 2.684 215 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 215 T C 1.920 176.639 174.700 0.031 0.000 1.036 215 T CA 1.411 63.524 62.100 0.022 0.000 1.148 215 T CB -0.369 68.502 68.868 0.006 0.000 0.863 215 T HN 0.416 nan 8.240 nan 0.000 0.436 216 A N 1.367 124.215 122.820 0.047 0.000 1.898 216 A HA 0.210 4.530 4.320 -0.001 0.000 0.216 216 A C 2.642 180.269 177.584 0.071 0.000 1.181 216 A CA 1.764 53.835 52.037 0.057 0.000 0.620 216 A CB -1.082 17.965 19.000 0.080 0.000 0.819 216 A HN 0.511 nan 8.150 nan 0.000 0.442 217 A N -0.896 121.980 122.820 0.092 0.000 1.972 217 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 217 A C 2.228 179.843 177.584 0.052 0.000 1.169 217 A CA 1.798 53.882 52.037 0.079 0.000 0.635 217 A CB -0.477 18.576 19.000 0.088 0.000 0.810 217 A HN 0.598 nan 8.150 nan 0.000 0.446 218 M N -1.585 118.040 119.600 0.042 0.000 2.099 218 M HA -0.061 4.418 4.480 -0.001 0.000 0.262 218 M C -0.017 176.296 176.300 0.023 0.000 1.067 218 M CA 1.470 56.786 55.300 0.027 0.000 1.124 218 M CB 0.268 32.879 32.600 0.017 0.000 1.353 218 M HN 0.425 nan 8.290 nan 0.000 0.410 219 N N -0.967 117.746 118.700 0.023 0.000 2.697 219 N HA 0.195 4.934 4.740 -0.001 0.000 0.271 219 N C -2.620 172.899 175.510 0.016 0.000 1.149 219 N CA -1.211 51.849 53.050 0.017 0.000 0.939 219 N CB 1.416 39.909 38.487 0.010 0.000 1.534 219 N HN -0.083 nan 8.380 nan 0.000 0.556 220 P HA -0.012 nan 4.420 nan 0.000 0.241 220 P C 0.031 177.332 177.300 0.002 0.000 1.191 220 P CA 0.352 63.462 63.100 0.017 0.000 0.771 220 P CB 0.379 32.094 31.700 0.025 0.000 0.929 221 K N 0.900 121.300 120.400 0.000 0.000 2.447 221 K HA 0.244 4.563 4.320 -0.001 0.000 0.281 221 K C 1.105 177.697 176.600 -0.013 0.000 1.031 221 K CA 0.936 57.220 56.287 -0.005 0.000 1.019 221 K CB -0.625 31.873 32.500 -0.003 0.000 0.918 221 K HN 0.178 nan 8.250 nan 0.000 0.476 222 G N 3.840 112.630 108.800 -0.016 0.000 2.184 222 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.264 222 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.264 222 G C 0.097 174.972 174.900 -0.041 0.000 0.975 222 G CA 0.274 45.362 45.100 -0.021 0.000 0.642 222 G HN 0.622 nan 8.290 nan 0.000 0.536 223 I N 2.129 122.671 120.570 -0.047 0.000 2.287 223 I HA 0.255 4.425 4.170 -0.001 0.000 0.290 223 I C 1.608 177.666 176.117 -0.098 0.000 1.069 223 I CA -0.170 61.093 61.300 -0.062 0.000 1.237 223 I CB 1.153 39.130 38.000 -0.039 0.000 1.418 223 I HN 0.025 nan 8.210 nan 0.000 0.481 224 T N 4.331 118.783 114.554 -0.169 0.000 2.851 224 T HA 0.190 4.539 4.350 -0.001 0.000 0.262 224 T C 0.683 175.263 174.700 -0.199 0.000 1.043 224 T CA 0.696 62.612 62.100 -0.306 0.000 1.140 224 T CB 0.211 68.692 68.868 -0.645 0.000 0.872 224 T HN 0.702 nan 8.240 nan 0.000 0.446 225 A N 0.028 122.784 122.820 -0.105 0.000 2.608 225 A HA 0.708 5.028 4.320 -0.001 0.000 0.292 225 A C -1.927 175.685 177.584 0.045 0.000 1.066 225 A CA -0.825 51.227 52.037 0.025 0.000 0.676 225 A CB 0.947 19.985 19.000 0.065 0.000 1.277 225 A HN 0.255 nan 8.150 nan 0.000 0.413 226 I N 1.009 121.643 120.570 0.105 0.000 2.436 226 I HA 0.511 4.680 4.170 -0.001 0.000 0.289 226 I C -0.983 175.123 176.117 -0.019 0.000 1.010 226 I CA -0.991 60.286 61.300 -0.038 0.000 1.098 226 I CB 2.070 39.935 38.000 -0.225 0.000 1.266 226 I HN 0.321 nan 8.210 nan 0.000 0.434 227 V N 4.622 124.494 119.914 -0.071 0.000 2.378 227 V HA 0.342 4.461 4.120 -0.001 0.000 0.288 227 V C -0.126 175.943 176.094 -0.043 0.000 1.016 227 V CA -0.421 61.818 62.300 -0.102 0.000 0.840 227 V CB 1.663 33.435 31.823 -0.084 0.000 0.994 227 V HN 0.749 nan 8.190 nan 0.000 0.431 228 S N 4.368 120.074 115.700 0.010 0.000 2.566 228 S HA 0.585 5.054 4.470 -0.001 0.000 0.324 228 S C -0.611 174.032 174.600 0.071 0.000 1.081 228 S CA -0.436 57.814 58.200 0.084 0.000 1.105 228 S CB 1.106 64.454 63.200 0.246 0.000 0.981 228 S HN 0.471 nan 8.310 nan 0.000 0.464 229 V N 5.886 125.865 119.914 0.108 0.000 2.385 229 V HA 0.331 4.450 4.120 -0.001 0.000 0.269 229 V C 0.478 176.572 176.094 -0.000 0.000 1.043 229 V CA -0.407 61.935 62.300 0.069 0.000 0.906 229 V CB 0.600 32.536 31.823 0.189 0.000 0.995 229 V HN 1.043 nan 8.190 nan 0.000 0.467 230 E N 3.758 123.733 120.200 -0.374 0.000 2.149 230 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 230 E C -2.196 174.412 176.600 0.014 0.000 1.384 230 E CA -0.101 55.963 56.400 -0.560 0.000 0.698 230 E CB -0.867 28.608 29.700 -0.375 0.000 1.086 230 E HN 0.574 nan 8.360 nan 0.000 0.338 231 P HA -0.061 nan 4.420 nan 0.000 0.269 231 P C 1.167 178.602 177.300 0.224 0.000 1.209 231 P CA 0.488 63.680 63.100 0.153 0.000 0.776 231 P CB 0.918 32.720 31.700 0.170 0.000 0.876 232 G N 2.042 110.911 108.800 0.115 0.000 2.432 232 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.219 232 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.219 232 G C 0.322 175.231 174.900 0.015 0.000 1.135 232 G CA 0.509 45.614 45.100 0.009 0.000 0.767 232 G HN 0.756 nan 8.290 nan 0.000 0.550 233 E N -1.835 118.391 120.200 0.043 0.000 2.366 233 E HA 0.481 4.830 4.350 -0.001 0.000 0.278 233 E C -1.741 174.844 176.600 -0.026 0.000 0.923 233 E CA -1.079 55.329 56.400 0.014 0.000 0.761 233 E CB 0.809 30.497 29.700 -0.020 0.000 1.231 233 E HN -0.064 nan 8.360 nan 0.000 0.443 234 c N 2.176 120.710 118.600 -0.111 0.000 2.351 234 c HA 0.552 5.121 4.570 -0.001 0.000 0.359 234 c C -2.065 171.686 174.090 -0.566 0.000 1.193 234 c CA -1.120 54.954 56.329 -0.424 0.000 2.270 234 c CB 0.496 42.827 42.510 -0.298 0.000 2.369 234 c HN 0.709 nan 8.230 nan 0.000 0.553 235 P HA 0.110 nan 4.420 nan 0.000 0.269 235 P C -0.769 176.343 177.300 -0.313 0.000 1.217 235 P CA 0.085 62.803 63.100 -0.637 0.000 0.783 235 P CB 0.320 31.544 31.700 -0.795 0.000 0.898 236 K N 3.143 123.474 120.400 -0.116 0.000 2.295 236 K HA 0.080 4.399 4.320 -0.001 0.000 0.270 236 K C -1.587 175.059 176.600 0.076 0.000 1.011 236 K CA -1.150 55.133 56.287 -0.007 0.000 0.953 236 K CB -0.328 32.170 32.500 -0.003 0.000 0.956 236 K HN 0.303 nan 8.250 nan 0.000 0.477 237 P HA -0.207 nan 4.420 nan 0.000 0.216 237 P C 0.049 177.398 177.300 0.082 0.000 1.150 237 P CA 1.405 64.572 63.100 0.111 0.000 0.843 237 P CB 0.213 31.957 31.700 0.073 0.000 0.787 238 E N -1.029 119.205 120.200 0.056 0.000 2.478 238 E HA -0.084 4.266 4.350 -0.001 0.000 0.198 238 E C 0.662 177.291 176.600 0.049 0.000 1.046 238 E CA 0.781 57.207 56.400 0.044 0.000 0.870 238 E CB -0.678 29.040 29.700 0.030 0.000 0.818 238 E HN 0.331 nan 8.360 nan 0.000 0.527 239 D N -0.292 120.144 120.400 0.061 0.000 2.462 239 D HA 0.008 4.647 4.640 -0.001 0.000 0.221 239 D C 1.351 177.706 176.300 0.092 0.000 1.173 239 D CA 0.149 54.183 54.000 0.056 0.000 0.831 239 D CB 0.810 41.625 40.800 0.025 0.000 1.001 239 D HN 0.194 nan 8.370 nan 0.000 0.499 240 V N -1.842 118.143 119.914 0.118 0.000 3.041 240 V HA -0.003 4.116 4.120 -0.001 0.000 0.260 240 V C 1.924 178.087 176.094 0.116 0.000 1.105 240 V CA 0.713 63.107 62.300 0.157 0.000 1.125 240 V CB -0.358 31.544 31.823 0.131 0.000 0.730 240 V HN -0.087 nan 8.190 nan 0.000 0.479 241 K N 1.036 121.485 120.400 0.082 0.000 2.097 241 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 241 K C -0.132 176.511 176.600 0.071 0.000 1.049 241 K CA 1.842 58.168 56.287 0.065 0.000 0.933 241 K CB -1.233 31.295 32.500 0.048 0.000 0.717 241 K HN 0.492 nan 8.250 nan 0.000 0.442 242 P HA -0.075 nan 4.420 nan 0.000 0.234 242 P C 0.493 177.857 177.300 0.106 0.000 1.167 242 P CA 0.996 64.145 63.100 0.082 0.000 0.763 242 P CB 0.150 31.899 31.700 0.082 0.000 0.835 243 L N -1.901 119.402 121.223 0.134 0.000 2.766 243 L HA 0.114 4.454 4.340 -0.001 0.000 0.242 243 L C 1.798 178.751 176.870 0.138 0.000 1.136 243 L CA 0.438 55.385 54.840 0.178 0.000 0.933 243 L CB -0.647 41.585 42.059 0.288 0.000 1.241 243 L HN -0.000 nan 8.230 nan 0.000 0.522 244 T N -3.725 110.885 114.554 0.094 0.000 3.072 244 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 244 T C 1.710 176.442 174.700 0.054 0.000 1.127 244 T CA 1.091 63.231 62.100 0.066 0.000 1.107 244 T CB -0.180 68.715 68.868 0.045 0.000 0.910 244 T HN 0.349 nan 8.240 nan 0.000 0.513 245 S N 0.155 115.887 115.700 0.053 0.000 2.540 245 S HA 0.393 4.862 4.470 -0.001 0.000 0.218 245 S C 0.301 174.920 174.600 0.032 0.000 0.977 245 S CA -0.783 57.437 58.200 0.033 0.000 0.918 245 S CB -0.476 62.737 63.200 0.023 0.000 0.806 245 S HN 0.549 nan 8.310 nan 0.000 0.496 246 I N 2.696 123.306 120.570 0.066 0.000 2.389 246 I HA 0.426 4.595 4.170 -0.001 0.000 0.288 246 I C -2.788 173.404 176.117 0.125 0.000 0.999 246 I CA -2.770 58.574 61.300 0.072 0.000 1.129 246 I CB 1.986 40.039 38.000 0.088 0.000 1.288 246 I HN -0.087 nan 8.210 nan 0.000 0.444 247 P HA 0.098 nan 4.420 nan 0.000 0.268 247 P C -0.885 176.691 177.300 0.461 0.000 1.204 247 P CA -0.034 63.199 63.100 0.221 0.000 0.768 247 P CB 0.710 32.410 31.700 -0.001 0.000 0.842 248 V N 4.845 125.070 119.914 0.518 0.000 2.531 248 V HA 0.385 4.504 4.120 -0.001 0.000 0.301 248 V C -0.397 175.722 176.094 0.042 0.000 1.034 248 V CA -0.597 61.918 62.300 0.358 0.000 0.865 248 V CB 1.821 33.889 31.823 0.408 0.000 0.995 248 V HN 0.334 nan 8.190 nan 0.000 0.424 249 L N 6.379 127.344 121.223 -0.430 0.000 2.333 249 L HA 0.794 5.133 4.340 -0.001 0.000 0.280 249 L C -0.776 175.952 176.870 -0.237 0.000 1.004 249 L CA -0.100 54.292 54.840 -0.746 0.000 0.820 249 L CB 1.941 42.984 42.059 -1.694 0.000 1.247 249 L HN 0.434 nan 8.230 nan 0.000 0.416 250 V N 5.680 125.543 119.914 -0.085 0.000 2.487 250 V HA 0.591 4.711 4.120 -0.001 0.000 0.298 250 V C -0.621 175.496 176.094 0.038 0.000 1.028 250 V CA -0.651 61.694 62.300 0.075 0.000 0.860 250 V CB 1.976 33.953 31.823 0.255 0.000 0.991 250 V HN 0.518 nan 8.190 nan 0.000 0.427 251 V N 5.435 125.340 119.914 -0.014 0.000 2.448 251 V HA 0.593 4.712 4.120 -0.001 0.000 0.295 251 V C -0.804 175.228 176.094 -0.104 0.000 1.025 251 V CA -0.533 61.761 62.300 -0.010 0.000 0.859 251 V CB 1.607 33.422 31.823 -0.013 0.000 0.988 251 V HN 0.661 nan 8.190 nan 0.000 0.431 252 F N 1.746 121.698 119.950 0.003 0.000 2.563 252 F HA 0.797 5.323 4.527 -0.002 0.000 0.316 252 F C 0.923 176.712 175.800 -0.018 0.000 1.076 252 F CA -0.164 57.834 58.000 -0.005 0.000 0.921 252 F CB 2.310 41.312 39.000 0.003 0.000 1.209 252 F HN 0.633 nan 8.300 nan 0.000 0.462 253 G N 0.378 109.252 108.800 0.124 0.000 2.829 253 G HA2 0.265 4.224 3.960 -0.001 0.000 0.173 253 G HA3 0.265 4.224 3.960 -0.001 0.000 0.173 253 G C -1.209 173.735 174.900 0.073 0.000 1.476 253 G CA -0.075 45.063 45.100 0.063 0.000 1.072 253 G HN 0.480 nan 8.290 nan 0.000 0.577 254 D N -2.371 118.062 120.400 0.055 0.000 2.506 254 D HA 0.301 4.940 4.640 -0.001 0.000 0.254 254 D C 0.049 176.404 176.300 0.091 0.000 1.089 254 D CA -0.506 53.505 54.000 0.018 0.000 1.050 254 D CB 0.536 41.316 40.800 -0.034 0.000 1.221 254 D HN 0.454 nan 8.370 nan 0.000 0.589 255 H N 0.449 119.530 119.070 0.018 0.000 2.791 255 H HA -0.152 4.402 4.556 -0.004 0.000 0.302 255 H C 1.226 176.705 175.328 0.252 0.000 1.198 255 H CA 0.174 56.243 56.048 0.035 0.000 1.145 255 H CB -0.812 28.882 29.762 -0.113 0.000 1.385 255 H HN 0.320 nan 8.280 nan 0.000 0.409 256 I N 0.278 121.004 120.570 0.261 0.000 2.277 256 I HA -0.133 4.036 4.170 -0.001 0.000 0.243 256 I C 2.262 178.599 176.117 0.368 0.000 1.094 256 I CA 0.952 62.440 61.300 0.314 0.000 1.393 256 I CB -0.394 37.726 38.000 0.200 0.000 1.078 256 I HN 0.172 nan 8.210 nan 0.000 0.417 257 E N 0.731 121.071 120.200 0.234 0.000 2.204 257 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 257 E C 1.901 178.605 176.600 0.173 0.000 0.990 257 E CA 0.763 57.268 56.400 0.175 0.000 0.821 257 E CB -0.243 29.517 29.700 0.100 0.000 0.750 257 E HN 0.595 nan 8.360 nan 0.000 0.477 258 E N -0.404 119.912 120.200 0.194 0.000 2.409 258 E HA -0.100 4.249 4.350 -0.001 0.000 0.198 258 E C -0.406 176.098 176.600 -0.160 0.000 1.024 258 E CA 0.201 56.608 56.400 0.012 0.000 0.861 258 E CB 0.103 29.786 29.700 -0.029 0.000 0.788 258 E HN -0.018 nan 8.360 nan 0.000 0.521 259 F N -0.039 120.050 119.950 0.232 0.000 2.403 259 F HA 0.332 4.869 4.527 0.017 0.000 0.355 259 F C -1.837 174.066 175.800 0.171 0.000 1.119 259 F CA -2.799 55.347 58.000 0.243 0.000 1.007 259 F CB 1.809 41.047 39.000 0.397 0.000 1.194 259 F HN -0.118 nan 8.300 nan 0.000 0.443 260 P HA -0.156 nan 4.420 nan 0.000 0.220 260 P C 1.791 179.122 177.300 0.052 0.000 1.148 260 P CA 1.139 64.302 63.100 0.104 0.000 0.803 260 P CB 0.155 31.885 31.700 0.051 0.000 0.782 261 R N -1.429 119.082 120.500 0.018 0.000 2.081 261 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 261 R C 1.668 177.763 176.300 -0.341 0.000 1.131 261 R CA 1.747 57.692 56.100 -0.258 0.000 0.960 261 R CB -0.551 29.472 30.300 -0.461 0.000 0.856 261 R HN 0.235 nan 8.270 nan 0.000 0.436 262 W N -0.699 120.685 121.300 0.139 0.000 2.640 262 W HA 0.294 4.951 4.660 -0.004 0.000 0.271 262 W C 2.360 178.950 176.519 0.118 0.000 1.218 262 W CA 0.227 57.661 57.345 0.149 0.000 1.382 262 W CB -0.125 29.439 29.460 0.173 0.000 1.067 262 W HN 0.159 nan 8.180 nan 0.000 0.590 263 A N 1.529 124.541 122.820 0.320 0.000 1.892 263 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 263 A C -0.313 177.330 177.584 0.098 0.000 1.188 263 A CA 2.124 54.270 52.037 0.182 0.000 0.631 263 A CB -2.088 17.002 19.000 0.149 0.000 0.822 263 A HN 0.122 nan 8.150 nan 0.000 0.447 264 P HA -0.081 nan 4.420 nan 0.000 0.223 264 P C 1.317 178.644 177.300 0.045 0.000 1.151 264 P CA 1.037 64.162 63.100 0.041 0.000 0.787 264 P CB -0.112 31.598 31.700 0.016 0.000 0.788 265 R N -0.913 119.640 120.500 0.088 0.000 2.090 265 R HA -0.021 4.318 4.340 -0.001 0.000 0.228 265 R C 2.197 178.522 176.300 0.042 0.000 1.110 265 R CA 0.670 56.863 56.100 0.154 0.000 0.973 265 R CB -1.162 29.336 30.300 0.331 0.000 0.869 265 R HN 0.138 nan 8.270 nan 0.000 0.440 266 L N 1.835 122.920 121.223 -0.230 0.000 2.012 266 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 266 L C 2.210 178.965 176.870 -0.191 0.000 1.073 266 L CA 1.902 56.336 54.840 -0.676 0.000 0.748 266 L CB -0.430 41.263 42.059 -0.609 0.000 0.891 266 L HN 0.003 nan 8.230 nan 0.000 0.431 267 K N -0.766 119.621 120.400 -0.021 0.000 2.026 267 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 267 K C 1.984 178.636 176.600 0.085 0.000 1.048 267 K CA 1.413 57.744 56.287 0.073 0.000 0.929 267 K CB -0.289 32.237 32.500 0.045 0.000 0.713 267 K HN 0.454 nan 8.250 nan 0.000 0.439 268 A N 0.673 123.528 122.820 0.059 0.000 1.933 268 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 268 A C 2.384 180.039 177.584 0.117 0.000 1.175 268 A CA 1.626 53.708 52.037 0.075 0.000 0.628 268 A CB -0.899 18.132 19.000 0.052 0.000 0.814 268 A HN 0.570 nan 8.150 nan 0.000 0.444 269 c N -1.564 117.102 118.600 0.110 0.000 2.435 269 c HA -0.035 4.534 4.570 -0.001 0.000 0.279 269 c C 2.551 176.719 174.090 0.130 0.000 1.321 269 c CA 0.754 57.193 56.329 0.183 0.000 1.752 269 c CB -1.486 41.178 42.510 0.256 0.000 1.959 269 c HN 0.641 nan 8.230 nan 0.000 0.500 270 H N 0.870 119.978 119.070 0.063 0.000 2.319 270 H HA -0.110 4.444 4.556 -0.003 0.000 0.299 270 H C 2.452 177.795 175.328 0.026 0.000 1.092 270 H CA 2.039 58.102 56.048 0.025 0.000 1.302 270 H CB -0.602 29.153 29.762 -0.012 0.000 1.373 270 H HN 0.490 nan 8.280 nan 0.000 0.497 271 A N 1.019 123.943 122.820 0.175 0.000 1.933 271 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 271 A C 2.326 179.981 177.584 0.118 0.000 1.175 271 A CA 1.454 53.560 52.037 0.115 0.000 0.628 271 A CB -1.005 18.052 19.000 0.096 0.000 0.814 271 A HN 0.388 nan 8.150 nan 0.000 0.444 272 F N 1.089 121.041 119.950 0.003 0.000 2.069 272 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 272 F C 1.917 177.708 175.800 -0.015 0.000 1.113 272 F CA 1.590 59.569 58.000 -0.035 0.000 1.214 272 F CB -0.364 38.581 39.000 -0.093 0.000 0.978 272 F HN 0.151 nan 8.300 nan 0.000 0.474 273 I N 0.991 121.304 120.570 -0.427 0.000 2.226 273 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 273 I C 2.082 178.055 176.117 -0.240 0.000 1.100 273 I CA 1.559 62.570 61.300 -0.481 0.000 1.374 273 I CB -1.499 36.384 38.000 -0.196 0.000 1.057 273 I HN 0.187 nan 8.210 nan 0.000 0.413 274 D N 1.155 121.500 120.400 -0.091 0.000 2.117 274 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 274 D C 2.250 178.516 176.300 -0.056 0.000 0.987 274 D CA 1.639 55.615 54.000 -0.040 0.000 0.829 274 D CB -0.109 40.695 40.800 0.006 0.000 0.961 274 D HN 0.316 nan 8.370 nan 0.000 0.460 275 A N 0.462 123.247 122.820 -0.059 0.000 1.969 275 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 275 A C 2.110 179.656 177.584 -0.064 0.000 1.169 275 A CA 0.688 52.705 52.037 -0.034 0.000 0.635 275 A CB -0.546 18.462 19.000 0.013 0.000 0.810 275 A HN 0.212 nan 8.150 nan 0.000 0.445 276 L N 0.538 121.659 121.223 -0.170 0.000 2.017 276 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 276 L C 1.890 178.706 176.870 -0.089 0.000 1.073 276 L CA 2.212 56.950 54.840 -0.172 0.000 0.745 276 L CB -0.775 41.040 42.059 -0.406 0.000 0.894 276 L HN 0.327 nan 8.230 nan 0.000 0.432 277 N N 0.130 118.774 118.700 -0.092 0.000 2.120 277 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 277 N C 1.804 177.302 175.510 -0.021 0.000 1.024 277 N CA 1.577 54.603 53.050 -0.040 0.000 0.852 277 N CB -0.469 38.000 38.487 -0.030 0.000 1.003 277 N HN 0.524 nan 8.380 nan 0.000 0.424 278 A N 0.676 123.482 122.820 -0.023 0.000 2.019 278 A HA 0.079 4.398 4.320 -0.001 0.000 0.219 278 A C 2.045 179.628 177.584 -0.003 0.000 1.164 278 A CA 1.602 53.633 52.037 -0.009 0.000 0.644 278 A CB -0.440 18.556 19.000 -0.007 0.000 0.805 278 A HN 0.304 nan 8.150 nan 0.000 0.449 279 A N -1.804 121.014 122.820 -0.003 0.000 2.278 279 A HA 0.434 4.753 4.320 -0.001 0.000 0.212 279 A C 1.579 179.169 177.584 0.009 0.000 1.213 279 A CA 1.066 53.107 52.037 0.007 0.000 0.840 279 A CB -0.866 18.143 19.000 0.016 0.000 0.866 279 A HN 1.834 nan 8.150 nan 0.000 0.489 280 G N -2.043 106.759 108.800 0.005 0.000 2.134 280 G HA2 0.001 3.961 3.960 -0.001 0.000 0.209 280 G HA3 0.001 3.961 3.960 -0.001 0.000 0.209 280 G C 0.659 175.565 174.900 0.011 0.000 0.993 280 G CA 0.216 45.320 45.100 0.008 0.000 0.669 280 G HN 1.252 nan 8.290 nan 0.000 0.519 281 G N -0.707 108.098 108.800 0.008 0.000 2.531 281 G HA2 0.619 4.578 3.960 -0.001 0.000 0.281 281 G HA3 0.619 4.578 3.960 -0.001 0.000 0.281 281 G C -0.150 174.762 174.900 0.020 0.000 1.382 281 G CA -0.140 44.970 45.100 0.017 0.000 1.045 281 G HN 0.582 nan 8.290 nan 0.000 0.533 282 K N -0.498 119.929 120.400 0.044 0.000 2.675 282 K HA 0.532 4.852 4.320 -0.001 0.000 0.224 282 K C -0.273 176.405 176.600 0.131 0.000 1.003 282 K CA -0.233 56.097 56.287 0.073 0.000 1.034 282 K CB 0.803 33.343 32.500 0.066 0.000 1.218 282 K HN 0.748 nan 8.250 nan 0.000 0.507 283 G N 1.430 110.277 108.800 0.079 0.000 2.519 283 G HA2 0.526 4.485 3.960 -0.001 0.000 0.307 283 G HA3 0.526 4.485 3.960 -0.001 0.000 0.307 283 G C -1.697 173.246 174.900 0.072 0.000 1.266 283 G CA -0.448 44.688 45.100 0.060 0.000 0.970 283 G HN 0.398 nan 8.290 nan 0.000 0.481 284 Q N 0.802 120.629 119.800 0.045 0.000 2.284 284 Q HA 0.443 4.782 4.340 -0.001 0.000 0.269 284 Q C -1.868 174.102 176.000 -0.049 0.000 1.026 284 Q CA -0.766 55.050 55.803 0.022 0.000 0.831 284 Q CB 2.555 31.340 28.738 0.079 0.000 1.322 284 Q HN 0.523 nan 8.270 nan 0.000 0.419 285 L N 5.188 126.400 121.223 -0.018 0.000 2.261 285 L HA 0.447 4.786 4.340 -0.001 0.000 0.289 285 L C -0.487 176.381 176.870 -0.003 0.000 1.059 285 L CA -0.170 54.646 54.840 -0.040 0.000 0.816 285 L CB 0.797 42.733 42.059 -0.206 0.000 1.191 285 L HN 0.772 nan 8.230 nan 0.000 0.431 286 M N 5.095 124.688 119.600 -0.012 0.000 2.151 286 M HA 0.219 4.698 4.480 -0.001 0.000 0.349 286 M C -0.498 175.839 176.300 0.062 0.000 1.284 286 M CA 0.027 55.329 55.300 0.004 0.000 1.173 286 M CB 0.865 33.431 32.600 -0.058 0.000 1.469 286 M HN 0.588 nan 8.290 nan 0.000 0.439 287 S N 4.968 120.712 115.700 0.072 0.000 2.410 287 S HA 0.329 4.798 4.470 -0.001 0.000 0.304 287 S C 1.022 175.644 174.600 0.038 0.000 1.095 287 S CA -0.729 57.526 58.200 0.091 0.000 1.089 287 S CB 0.427 63.686 63.200 0.098 0.000 0.968 287 S HN 0.936 nan 8.310 nan 0.000 0.480 288 L N 6.151 127.391 121.223 0.028 0.000 2.012 288 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 288 L C -0.507 176.283 176.870 -0.132 0.000 1.073 288 L CA 1.200 56.021 54.840 -0.032 0.000 0.748 288 L CB -1.392 40.657 42.059 -0.016 0.000 0.891 288 L HN 0.504 nan 8.230 nan 0.000 0.431 289 P HA -0.154 nan 4.420 nan 0.000 0.218 289 P C 1.281 178.471 177.300 -0.184 0.000 1.149 289 P CA 1.751 64.659 63.100 -0.321 0.000 0.817 289 P CB -0.018 31.607 31.700 -0.125 0.000 0.785 290 A N -0.377 122.408 122.820 -0.057 0.000 2.121 290 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 290 A C 2.006 179.581 177.584 -0.015 0.000 1.154 290 A CA 0.874 52.907 52.037 -0.008 0.000 0.679 290 A CB -1.269 17.749 19.000 0.030 0.000 0.795 290 A HN 0.176 nan 8.150 nan 0.000 0.458 291 L N -1.283 119.913 121.223 -0.046 0.000 2.653 291 L HA 0.258 4.597 4.340 -0.001 0.000 0.231 291 L C 1.446 178.282 176.870 -0.056 0.000 1.153 291 L CA 0.417 55.239 54.840 -0.030 0.000 0.933 291 L CB -0.155 41.896 42.059 -0.014 0.000 1.175 291 L HN 0.521 nan 8.230 nan 0.000 0.473 292 G N 0.640 109.369 108.800 -0.119 0.000 2.143 292 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.248 292 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.248 292 G C 0.033 174.820 174.900 -0.188 0.000 0.991 292 G CA 0.056 45.100 45.100 -0.092 0.000 0.689 292 G HN 0.147 nan 8.290 nan 0.000 0.522 293 V N 1.140 120.852 119.914 -0.336 0.000 2.334 293 V HA 0.603 4.722 4.120 -0.001 0.000 0.281 293 V C 0.140 176.011 176.094 -0.372 0.000 1.016 293 V CA -0.746 61.422 62.300 -0.220 0.000 0.832 293 V CB 1.161 32.930 31.823 -0.091 0.000 0.999 293 V HN 0.421 nan 8.190 nan 0.000 0.439 294 H N 2.066 121.140 119.070 0.006 0.000 2.621 294 H HA 0.691 5.246 4.556 -0.003 0.000 0.360 294 H C 1.016 176.353 175.328 0.016 0.000 1.163 294 H CA 0.402 56.443 56.048 -0.012 0.000 1.194 294 H CB 1.943 31.689 29.762 -0.026 0.000 1.649 294 H HN 0.818 nan 8.280 nan 0.000 0.532 295 G N 1.437 110.328 108.800 0.151 0.000 2.176 295 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.253 295 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.253 295 G C -0.146 174.867 174.900 0.189 0.000 0.979 295 G CA -0.117 45.102 45.100 0.198 0.000 0.641 295 G HN 0.669 nan 8.290 nan 0.000 0.530 296 N N 1.295 120.066 118.700 0.119 0.000 2.492 296 N HA 0.470 5.209 4.740 -0.001 0.000 0.262 296 N C 0.821 176.404 175.510 0.121 0.000 1.202 296 N CA 0.714 53.822 53.050 0.096 0.000 0.926 296 N CB 0.847 39.364 38.487 0.049 0.000 1.078 296 N HN 0.612 nan 8.380 nan 0.000 0.454 297 S N 0.841 116.618 115.700 0.127 0.000 2.694 297 S HA 0.127 4.596 4.470 -0.001 0.000 0.278 297 S C 1.038 175.646 174.600 0.013 0.000 1.152 297 S CA -0.330 57.949 58.200 0.131 0.000 1.010 297 S CB 0.767 64.148 63.200 0.302 0.000 1.104 297 S HN 0.744 nan 8.310 nan 0.000 0.547 298 H N 0.126 119.101 119.070 -0.158 0.000 2.457 298 H HA 0.180 4.737 4.556 0.002 0.000 0.294 298 H C 0.709 175.975 175.328 -0.103 0.000 1.064 298 H CA 1.512 57.447 56.048 -0.188 0.000 1.330 298 H CB -0.114 29.579 29.762 -0.113 0.000 1.395 298 H HN 0.338 nan 8.280 nan 0.000 0.541 299 M N 1.654 121.103 119.600 -0.252 0.000 3.443 299 M HA 0.085 4.564 4.480 -0.001 0.000 0.228 299 M C 1.291 177.411 176.300 -0.301 0.000 1.227 299 M CA 0.050 55.110 55.300 -0.401 0.000 1.321 299 M CB -0.874 31.475 32.600 -0.418 0.000 1.134 299 M HN 0.541 nan 8.290 nan 0.000 0.567 300 M N -0.309 119.103 119.600 -0.314 0.000 2.279 300 M HA -0.124 4.355 4.480 -0.001 0.000 0.264 300 M C 1.739 177.833 176.300 -0.343 0.000 1.062 300 M CA 1.425 56.605 55.300 -0.200 0.000 1.099 300 M CB -0.579 31.976 32.600 -0.075 0.000 1.394 300 M HN 0.331 nan 8.290 nan 0.000 0.426 301 M N 0.429 119.553 119.600 -0.793 0.000 2.549 301 M HA -0.037 4.442 4.480 -0.001 0.000 0.260 301 M C 0.879 176.658 176.300 -0.868 0.000 1.076 301 M CA 1.546 55.976 55.300 -1.450 0.000 1.090 301 M CB -1.288 30.098 32.600 -2.024 0.000 1.418 301 M HN 0.545 nan 8.290 nan 0.000 0.486 302 Q N 0.413 119.886 119.800 -0.544 0.000 2.246 302 Q HA 0.156 4.495 4.340 -0.001 0.000 0.222 302 Q C -0.400 175.359 176.000 -0.401 0.000 0.851 302 Q CA -0.363 55.192 55.803 -0.413 0.000 0.945 302 Q CB 0.741 29.295 28.738 -0.307 0.000 1.122 302 Q HN 0.453 nan 8.270 nan 0.000 0.508 303 D N 0.684 120.913 120.400 -0.285 0.000 2.361 303 D HA 0.019 4.658 4.640 -0.001 0.000 0.239 303 D C 0.953 177.112 176.300 -0.235 0.000 1.200 303 D CA 0.206 54.060 54.000 -0.244 0.000 0.915 303 D CB 0.736 41.482 40.800 -0.089 0.000 1.170 303 D HN -0.009 nan 8.370 nan 0.000 0.444 304 R N 0.555 120.923 120.500 -0.220 0.000 2.152 304 R HA -0.122 4.217 4.340 -0.001 0.000 0.232 304 R C 0.913 177.148 176.300 -0.109 0.000 1.117 304 R CA 0.905 56.900 56.100 -0.176 0.000 0.981 304 R CB -0.135 30.072 30.300 -0.154 0.000 0.870 304 R HN 0.413 nan 8.270 nan 0.000 0.451 305 N N 0.927 119.585 118.700 -0.070 0.000 2.320 305 N HA -0.074 4.666 4.740 -0.001 0.000 0.237 305 N C 0.496 176.005 175.510 -0.001 0.000 1.129 305 N CA 0.037 53.066 53.050 -0.034 0.000 0.854 305 N CB -0.301 38.182 38.487 -0.007 0.000 1.083 305 N HN 0.180 nan 8.380 nan 0.000 0.504 306 N N 1.568 120.263 118.700 -0.009 0.000 2.205 306 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 306 N C 1.283 176.926 175.510 0.223 0.000 1.015 306 N CA 0.954 54.084 53.050 0.134 0.000 0.862 306 N CB -0.631 37.862 38.487 0.010 0.000 0.986 306 N HN 0.372 nan 8.380 nan 0.000 0.429 307 L N -0.036 121.154 121.223 -0.054 0.000 2.217 307 L HA -0.040 4.299 4.340 -0.001 0.000 0.211 307 L C 2.877 179.658 176.870 -0.148 0.000 1.107 307 L CA 0.997 55.638 54.840 -0.330 0.000 0.783 307 L CB -0.597 41.084 42.059 -0.630 0.000 0.919 307 L HN 0.302 nan 8.230 nan 0.000 0.442 308 Q N 0.558 120.332 119.800 -0.043 0.000 2.079 308 Q HA -0.159 4.180 4.340 -0.001 0.000 0.200 308 Q C 2.254 178.276 176.000 0.036 0.000 0.974 308 Q CA 1.717 57.526 55.803 0.009 0.000 0.840 308 Q CB 0.095 28.840 28.738 0.013 0.000 0.898 308 Q HN 0.339 nan 8.270 nan 0.000 0.430 309 V N 1.273 121.233 119.914 0.077 0.000 2.343 309 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 309 V C 2.460 178.554 176.094 0.000 0.000 1.051 309 V CA 1.762 64.130 62.300 0.113 0.000 1.036 309 V CB -1.184 30.803 31.823 0.272 0.000 0.654 309 V HN 0.534 nan 8.190 nan 0.000 0.451 310 A N -0.012 122.744 122.820 -0.108 0.000 1.883 310 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 310 A C 2.015 179.567 177.584 -0.054 0.000 1.186 310 A CA 2.132 53.959 52.037 -0.350 0.000 0.624 310 A CB -0.697 18.088 19.000 -0.358 0.000 0.822 310 A HN 0.534 nan 8.150 nan 0.000 0.444 311 D N 0.021 120.466 120.400 0.074 0.000 2.123 311 D HA -0.142 4.497 4.640 -0.001 0.000 0.196 311 D C 1.939 178.264 176.300 0.042 0.000 0.992 311 D CA 1.176 55.236 54.000 0.100 0.000 0.833 311 D CB -0.391 40.479 40.800 0.117 0.000 0.954 311 D HN 0.463 nan 8.370 nan 0.000 0.455 312 L N 0.333 121.572 121.223 0.027 0.000 2.046 312 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 312 L C 2.531 179.419 176.870 0.031 0.000 1.077 312 L CA 0.755 55.615 54.840 0.033 0.000 0.747 312 L CB -0.267 41.809 42.059 0.027 0.000 0.896 312 L HN 0.033 nan 8.230 nan 0.000 0.432 313 I N -0.548 120.000 120.570 -0.036 0.000 2.202 313 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 313 I C 2.378 178.474 176.117 -0.035 0.000 1.091 313 I CA 1.271 62.534 61.300 -0.062 0.000 1.368 313 I CB -0.239 37.650 38.000 -0.186 0.000 1.058 313 I HN 0.185 nan 8.210 nan 0.000 0.410 314 L N 0.382 121.526 121.223 -0.133 0.000 2.131 314 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 314 L C 2.199 179.062 176.870 -0.012 0.000 1.092 314 L CA 1.589 56.326 54.840 -0.172 0.000 0.759 314 L CB -0.699 41.250 42.059 -0.182 0.000 0.903 314 L HN 0.332 nan 8.230 nan 0.000 0.435 315 D N -0.580 119.845 120.400 0.041 0.000 2.097 315 D HA -0.284 4.355 4.640 -0.001 0.000 0.195 315 D C 2.028 178.383 176.300 0.090 0.000 0.989 315 D CA 1.264 55.302 54.000 0.063 0.000 0.827 315 D CB -0.181 40.662 40.800 0.071 0.000 0.966 315 D HN 0.328 nan 8.370 nan 0.000 0.456 316 W N 0.715 121.987 121.300 -0.047 0.000 2.358 316 W HA -0.071 4.589 4.660 0.001 0.000 0.303 316 W C 1.938 178.427 176.519 -0.050 0.000 1.208 316 W CA 1.338 58.659 57.345 -0.039 0.000 1.274 316 W CB -0.193 29.246 29.460 -0.035 0.000 1.138 316 W HN 0.013 nan 8.180 nan 0.000 0.515 317 I N 0.567 121.226 120.570 0.148 0.000 2.179 317 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 317 I C 2.711 178.749 176.117 -0.132 0.000 1.088 317 I CA 1.609 62.884 61.300 -0.043 0.000 1.357 317 I CB -1.387 36.584 38.000 -0.048 0.000 1.051 317 I HN 0.175 nan 8.210 nan 0.000 0.409 318 G N 0.762 109.543 108.800 -0.032 0.000 2.469 318 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 318 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 318 G C 1.815 176.656 174.900 -0.099 0.000 1.150 318 G CA 0.635 45.726 45.100 -0.015 0.000 0.763 318 G HN 0.325 nan 8.290 nan 0.000 0.561 319 R N -0.120 120.280 120.500 -0.167 0.000 2.193 319 R HA 0.082 4.421 4.340 -0.001 0.000 0.213 319 R C 1.474 177.588 176.300 -0.310 0.000 1.055 319 R CA 0.684 56.662 56.100 -0.203 0.000 0.995 319 R CB -0.011 30.183 30.300 -0.178 0.000 0.893 319 R HN 0.306 nan 8.270 nan 0.000 0.459 320 N N -0.300 118.108 118.700 -0.488 0.000 2.205 320 N HA -0.011 4.728 4.740 -0.001 0.000 0.201 320 N C 0.643 175.932 175.510 -0.369 0.000 1.128 320 N CA 0.686 53.397 53.050 -0.566 0.000 0.867 320 N CB 1.181 38.977 38.487 -1.152 0.000 0.996 320 N HN 0.227 nan 8.380 nan 0.000 0.503 321 T N -3.185 111.227 114.554 -0.237 0.000 3.003 321 T HA 0.410 4.760 4.350 -0.001 0.000 0.261 321 T C 0.962 175.670 174.700 0.014 0.000 1.003 321 T CA -0.319 61.707 62.100 -0.122 0.000 0.917 321 T CB 0.575 69.418 68.868 -0.042 0.000 1.084 321 T HN 0.051 nan 8.240 nan 0.000 0.522 322 A N 0.000 122.800 122.820 -0.033 0.000 2.254 322 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 322 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 322 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486