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 1alk_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGNITAPG GARRLTGDQT AALRNSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSQKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREEAE ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 2 P HA 0.100 nan 4.420 nan 0.000 0.231 2 P C -0.453 176.845 177.300 -0.004 0.000 1.210 2 P CA 0.290 63.389 63.100 -0.003 0.000 1.332 2 P CB -0.167 31.530 31.700 -0.004 0.000 1.594 3 E N 3.298 123.499 120.200 0.001 0.000 2.089 3 E HA 0.215 4.563 4.350 -0.003 0.000 0.284 3 E C 0.214 176.835 176.600 0.036 0.000 1.023 3 E CA -0.664 55.737 56.400 0.003 0.000 0.819 3 E CB 0.170 29.870 29.700 -0.000 0.000 1.076 3 E HN 0.280 nan 8.360 nan 0.000 0.396 4 M N 5.656 125.276 119.600 0.033 0.000 2.142 4 M HA -0.171 4.307 4.480 -0.003 0.000 0.529 4 M C -2.020 174.432 176.300 0.252 0.000 1.242 4 M CA 0.096 55.444 55.300 0.080 0.000 0.604 4 M CB -0.586 31.963 32.600 -0.085 0.000 1.931 4 M HN 0.376 nan 8.290 nan 0.000 0.576 5 P HA 0.555 nan 4.420 nan 0.000 0.290 5 P C -0.982 176.441 177.300 0.205 0.000 1.283 5 P CA -0.680 62.528 63.100 0.180 0.000 0.869 5 P CB 1.307 33.061 31.700 0.090 0.000 1.100 6 V N 2.501 122.425 119.914 0.017 0.000 2.617 6 V HA 0.232 4.350 4.120 -0.003 0.000 0.298 6 V C 0.747 176.866 176.094 0.042 0.000 1.048 6 V CA -1.004 61.257 62.300 -0.065 0.000 0.964 6 V CB 0.980 32.647 31.823 -0.260 0.000 1.004 6 V HN 0.361 nan 8.190 nan 0.000 0.466 7 L N 3.563 124.848 121.223 0.102 0.000 2.584 7 L HA 0.053 4.391 4.340 -0.003 0.000 0.272 7 L C 1.316 178.279 176.870 0.157 0.000 1.195 7 L CA -0.174 54.742 54.840 0.127 0.000 0.920 7 L CB -0.091 42.078 42.059 0.184 0.000 1.173 7 L HN 0.773 nan 8.230 nan 0.000 0.489 8 E N 2.371 122.589 120.200 0.030 0.000 2.028 8 E HA -0.114 4.234 4.350 -0.003 0.000 0.191 8 E C 0.299 176.855 176.600 -0.073 0.000 0.988 8 E CA 0.890 57.295 56.400 0.008 0.000 0.799 8 E CB -0.068 29.614 29.700 -0.029 0.000 0.755 8 E HN 0.647 nan 8.360 nan 0.000 0.447 9 N N -0.563 117.938 118.700 -0.333 0.000 2.655 9 N HA 0.164 4.902 4.740 -0.003 0.000 0.277 9 N C -1.163 173.870 175.510 -0.795 0.000 1.177 9 N CA -0.295 52.379 53.050 -0.626 0.000 0.882 9 N CB 0.817 39.142 38.487 -0.271 0.000 1.481 9 N HN -0.116 nan 8.380 nan 0.000 0.547 10 R N 1.662 121.233 120.500 -1.549 0.000 2.694 10 R HA 0.419 4.757 4.340 -0.003 0.000 0.334 10 R C -0.239 175.799 176.300 -0.436 0.000 1.143 10 R CA -0.259 55.377 56.100 -0.773 0.000 1.073 10 R CB 0.495 30.534 30.300 -0.435 0.000 1.366 10 R HN 0.483 nan 8.270 nan 0.000 0.577 11 A N 0.718 123.308 122.820 -0.384 0.000 2.271 11 A HA 0.643 4.961 4.320 -0.003 0.000 0.288 11 A C 0.224 177.749 177.584 -0.097 0.000 1.094 11 A CA -0.426 51.537 52.037 -0.124 0.000 0.828 11 A CB 0.529 19.490 19.000 -0.065 0.000 1.091 11 A HN 0.370 nan 8.150 nan 0.000 0.493 12 A N 0.492 123.281 122.820 -0.052 0.000 2.566 12 A HA 0.235 4.553 4.320 -0.003 0.000 0.245 12 A C 0.988 178.541 177.584 -0.050 0.000 1.056 12 A CA 0.121 52.132 52.037 -0.043 0.000 0.757 12 A CB -0.063 18.920 19.000 -0.029 0.000 0.979 12 A HN 0.838 nan 8.150 nan 0.000 0.508 13 Q N 1.672 121.442 119.800 -0.050 0.000 2.096 13 Q HA 0.050 4.388 4.340 -0.003 0.000 0.204 13 Q C 1.341 177.319 176.000 -0.037 0.000 0.982 13 Q CA 2.224 57.999 55.803 -0.048 0.000 0.850 13 Q CB -0.240 28.472 28.738 -0.044 0.000 0.901 13 Q HN 0.989 nan 8.270 nan 0.000 0.422 14 G N -1.050 107.731 108.800 -0.030 0.000 3.400 14 G HA2 0.150 4.108 3.960 -0.003 0.000 0.167 14 G HA3 0.150 4.108 3.960 -0.003 0.000 0.167 14 G C -1.084 173.802 174.900 -0.022 0.000 1.196 14 G CA -0.280 44.805 45.100 -0.025 0.000 1.174 14 G HN 0.185 nan 8.290 nan 0.000 0.681 15 N N 1.478 120.166 118.700 -0.019 0.000 2.408 15 N HA 0.190 4.928 4.740 -0.003 0.000 0.257 15 N C 1.546 177.046 175.510 -0.017 0.000 1.064 15 N CA -0.409 52.630 53.050 -0.017 0.000 0.952 15 N CB 0.756 39.233 38.487 -0.016 0.000 1.093 15 N HN 0.551 nan 8.380 nan 0.000 0.490 16 I N 1.097 121.657 120.570 -0.017 0.000 2.850 16 I HA -0.098 4.070 4.170 -0.003 0.000 0.266 16 I C 1.357 177.467 176.117 -0.013 0.000 1.257 16 I CA 1.318 62.609 61.300 -0.015 0.000 1.465 16 I CB -0.581 37.410 38.000 -0.016 0.000 1.091 16 I HN 0.539 nan 8.210 nan 0.000 0.467 17 T N -1.379 113.167 114.554 -0.012 0.000 3.081 17 T HA 0.491 4.839 4.350 -0.003 0.000 0.255 17 T C 0.766 175.460 174.700 -0.010 0.000 1.113 17 T CA 0.178 62.272 62.100 -0.011 0.000 1.082 17 T CB -0.171 68.690 68.868 -0.011 0.000 0.939 17 T HN 0.445 nan 8.240 nan 0.000 0.506 18 A N 1.831 124.645 122.820 -0.011 0.000 2.330 18 A HA 0.769 5.087 4.320 -0.003 0.000 0.329 18 A C -2.842 174.736 177.584 -0.011 0.000 1.135 18 A CA -2.342 49.688 52.037 -0.010 0.000 0.817 18 A CB 0.660 19.654 19.000 -0.011 0.000 1.269 18 A HN 0.182 nan 8.150 nan 0.000 0.469 19 P HA 0.247 nan 4.420 nan 0.000 0.263 19 P C 0.975 178.269 177.300 -0.011 0.000 1.195 19 P CA 1.966 65.061 63.100 -0.009 0.000 0.762 19 P CB 0.506 32.201 31.700 -0.008 0.000 0.799 20 G N 3.040 111.833 108.800 -0.012 0.000 2.196 20 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.268 20 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.268 20 G C 1.254 176.144 174.900 -0.017 0.000 0.975 20 G CA 0.409 45.501 45.100 -0.014 0.000 0.648 20 G HN 0.742 nan 8.290 nan 0.000 0.538 21 G N -0.057 108.733 108.800 -0.016 0.000 2.471 21 G HA2 0.297 4.255 3.960 -0.003 0.000 0.219 21 G HA3 0.297 4.255 3.960 -0.003 0.000 0.219 21 G C 1.545 176.433 174.900 -0.021 0.000 1.125 21 G CA 1.887 46.977 45.100 -0.018 0.000 0.775 21 G HN 1.578 nan 8.290 nan 0.000 0.548 22 A N -0.168 122.641 122.820 -0.018 0.000 2.348 22 A HA 0.381 4.699 4.320 -0.003 0.000 0.224 22 A C 1.305 178.876 177.584 -0.020 0.000 1.227 22 A CA -0.466 51.560 52.037 -0.018 0.000 0.885 22 A CB 0.107 19.100 19.000 -0.013 0.000 0.933 22 A HN 0.222 nan 8.150 nan 0.000 0.506 23 R N 0.233 120.720 120.500 -0.023 0.000 2.638 23 R HA 0.100 4.438 4.340 -0.003 0.000 0.268 23 R C 0.425 176.701 176.300 -0.039 0.000 1.006 23 R CA 0.225 56.310 56.100 -0.026 0.000 1.088 23 R CB 0.392 30.676 30.300 -0.027 0.000 0.950 23 R HN 0.388 nan 8.270 nan 0.000 0.419 24 R N 1.476 121.951 120.500 -0.043 0.000 2.282 24 R HA 0.216 4.554 4.340 -0.003 0.000 0.195 24 R C 0.278 176.527 176.300 -0.085 0.000 0.909 24 R CA 0.211 56.268 56.100 -0.071 0.000 1.039 24 R CB 0.371 30.639 30.300 -0.053 0.000 1.015 24 R HN 0.377 nan 8.270 nan 0.000 0.513 25 L N 0.919 122.108 121.223 -0.056 0.000 2.325 25 L HA 0.233 4.571 4.340 -0.003 0.000 0.279 25 L C 1.259 178.101 176.870 -0.047 0.000 1.054 25 L CA -0.234 54.575 54.840 -0.051 0.000 0.804 25 L CB 1.853 43.894 42.059 -0.030 0.000 1.200 25 L HN 0.069 nan 8.230 nan 0.000 0.436 26 T N -2.100 112.425 114.554 -0.048 0.000 3.054 26 T HA 0.482 4.830 4.350 -0.003 0.000 0.255 26 T C 0.464 175.146 174.700 -0.029 0.000 1.035 26 T CA 0.155 62.231 62.100 -0.041 0.000 0.941 26 T CB 0.414 69.254 68.868 -0.046 0.000 1.026 26 T HN 0.828 nan 8.240 nan 0.000 0.533 27 G N 0.488 109.273 108.800 -0.025 0.000 2.317 27 G HA2 0.347 4.305 3.960 -0.003 0.000 0.293 27 G HA3 0.347 4.305 3.960 -0.003 0.000 0.293 27 G C -2.111 172.780 174.900 -0.014 0.000 1.287 27 G CA -0.748 44.341 45.100 -0.018 0.000 0.850 27 G HN 0.231 nan 8.290 nan 0.000 0.515 28 D N -0.817 119.577 120.400 -0.010 0.000 2.425 28 D HA 0.409 5.047 4.640 -0.003 0.000 0.247 28 D C 1.142 177.439 176.300 -0.005 0.000 1.147 28 D CA 0.080 54.076 54.000 -0.006 0.000 0.879 28 D CB 1.369 42.166 40.800 -0.005 0.000 1.179 28 D HN 0.301 nan 8.370 nan 0.000 0.456 29 Q N 1.561 121.360 119.800 -0.002 0.000 2.408 29 Q HA 0.035 4.373 4.340 -0.003 0.000 0.205 29 Q C 1.586 177.589 176.000 0.004 0.000 0.919 29 Q CA 0.531 56.336 55.803 0.002 0.000 0.932 29 Q CB 0.159 28.900 28.738 0.005 0.000 1.058 29 Q HN 0.634 nan 8.270 nan 0.000 0.517 30 T N -0.016 114.540 114.554 0.002 0.000 2.624 30 T HA -0.293 4.056 4.350 -0.003 0.000 0.268 30 T C 1.695 176.396 174.700 0.002 0.000 1.041 30 T CA 1.726 63.828 62.100 0.002 0.000 1.159 30 T CB -0.482 68.386 68.868 0.001 0.000 0.863 30 T HN 0.453 nan 8.240 nan 0.000 0.434 31 A N 1.506 124.327 122.820 0.001 0.000 1.858 31 A HA 0.115 4.433 4.320 -0.003 0.000 0.216 31 A C 2.705 180.291 177.584 0.003 0.000 1.190 31 A CA 2.084 54.122 52.037 0.000 0.000 0.617 31 A CB -1.284 17.716 19.000 -0.001 0.000 0.827 31 A HN 0.544 nan 8.150 nan 0.000 0.443 32 A N -0.955 121.869 122.820 0.007 0.000 1.940 32 A HA -0.066 4.252 4.320 -0.003 0.000 0.219 32 A C 2.092 179.686 177.584 0.018 0.000 1.176 32 A CA 1.806 53.852 52.037 0.015 0.000 0.631 32 A CB -0.554 18.457 19.000 0.018 0.000 0.814 32 A HN 0.454 nan 8.150 nan 0.000 0.446 33 L N -0.077 121.154 121.223 0.013 0.000 2.046 33 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 33 L C 2.628 179.498 176.870 0.000 0.000 1.077 33 L CA 1.807 56.654 54.840 0.011 0.000 0.747 33 L CB -0.632 41.433 42.059 0.011 0.000 0.896 33 L HN 0.375 nan 8.230 nan 0.000 0.432 34 R N -0.668 119.830 120.500 -0.003 0.000 2.083 34 R HA -0.186 4.152 4.340 -0.003 0.000 0.237 34 R C 1.956 178.247 176.300 -0.016 0.000 1.137 34 R CA 1.851 57.945 56.100 -0.010 0.000 0.951 34 R CB -0.834 29.461 30.300 -0.009 0.000 0.851 34 R HN 0.544 nan 8.270 nan 0.000 0.434 35 N N 0.106 118.802 118.700 -0.008 0.000 2.364 35 N HA -0.077 4.661 4.740 -0.003 0.000 0.183 35 N C 1.119 176.619 175.510 -0.018 0.000 1.022 35 N CA 0.792 53.837 53.050 -0.009 0.000 0.883 35 N CB 0.106 38.596 38.487 0.005 0.000 0.965 35 N HN 0.113 nan 8.380 nan 0.000 0.438 36 S N 0.152 115.843 115.700 -0.016 0.000 2.528 36 S HA 0.104 4.572 4.470 -0.003 0.000 0.219 36 S C 0.102 174.656 174.600 -0.077 0.000 0.985 36 S CA 0.184 58.363 58.200 -0.034 0.000 0.914 36 S CB 0.290 63.493 63.200 0.006 0.000 0.776 36 S HN 0.103 nan 8.310 nan 0.000 0.526 37 L N 2.377 123.561 121.223 -0.065 0.000 2.260 37 L HA 0.516 4.854 4.340 -0.003 0.000 0.289 37 L C 0.169 176.977 176.870 -0.103 0.000 1.057 37 L CA -0.066 54.725 54.840 -0.082 0.000 0.811 37 L CB 0.641 42.665 42.059 -0.057 0.000 1.184 37 L HN -0.022 nan 8.230 nan 0.000 0.429 38 S N 1.641 117.255 115.700 -0.144 0.000 2.575 38 S HA 0.506 4.974 4.470 -0.003 0.000 0.278 38 S C -0.344 174.091 174.600 -0.274 0.000 1.139 38 S CA -0.707 57.394 58.200 -0.165 0.000 0.954 38 S CB 1.058 64.170 63.200 -0.146 0.000 1.054 38 S HN 0.658 nan 8.310 nan 0.000 0.483 39 D N 2.652 122.885 120.400 -0.279 0.000 2.501 39 D HA 0.244 4.882 4.640 -0.003 0.000 0.226 39 D C 0.033 176.171 176.300 -0.270 0.000 1.198 39 D CA -0.375 53.340 54.000 -0.476 0.000 0.830 39 D CB 0.180 40.797 40.800 -0.305 0.000 1.014 39 D HN 0.129 nan 8.370 nan 0.000 0.496 40 K N 1.451 121.759 120.400 -0.154 0.000 2.168 40 K HA 0.348 4.666 4.320 -0.003 0.000 0.258 40 K C -2.338 174.317 176.600 0.093 0.000 1.010 40 K CA -2.258 54.015 56.287 -0.022 0.000 0.929 40 K CB -0.184 32.298 32.500 -0.030 0.000 0.998 40 K HN 0.078 nan 8.250 nan 0.000 0.479 41 P HA 0.047 nan 4.420 nan 0.000 0.269 41 P C -1.001 176.347 177.300 0.079 0.000 1.209 41 P CA -0.111 63.064 63.100 0.124 0.000 0.776 41 P CB 0.513 32.243 31.700 0.050 0.000 0.876 42 A N 2.449 125.297 122.820 0.046 0.000 2.301 42 A HA 0.310 4.628 4.320 -0.003 0.000 0.312 42 A C 1.260 178.826 177.584 -0.030 0.000 1.182 42 A CA -0.388 51.652 52.037 0.004 0.000 0.826 42 A CB 0.389 19.381 19.000 -0.013 0.000 1.134 42 A HN 0.577 nan 8.150 nan 0.000 0.501 43 K N 1.830 122.207 120.400 -0.039 0.000 2.067 43 K HA 0.023 4.341 4.320 -0.003 0.000 0.203 43 K C 0.123 176.656 176.600 -0.112 0.000 1.048 43 K CA 1.046 57.306 56.287 -0.045 0.000 0.954 43 K CB 0.023 32.513 32.500 -0.018 0.000 0.737 43 K HN 0.810 nan 8.250 nan 0.000 0.444 44 N N 0.218 118.801 118.700 -0.196 0.000 2.312 44 N HA 0.331 5.070 4.740 -0.003 0.000 0.296 44 N C -1.083 174.264 175.510 -0.272 0.000 1.193 44 N CA -0.550 52.235 53.050 -0.442 0.000 0.773 44 N CB 2.141 39.996 38.487 -1.054 0.000 1.435 44 N HN 0.011 nan 8.380 nan 0.000 0.484 45 I N 1.555 121.957 120.570 -0.279 0.000 2.499 45 I HA 0.431 4.599 4.170 -0.003 0.000 0.288 45 I C -0.708 175.279 176.117 -0.216 0.000 1.048 45 I CA -0.589 60.630 61.300 -0.133 0.000 1.062 45 I CB 1.921 39.954 38.000 0.055 0.000 1.238 45 I HN 0.286 nan 8.210 nan 0.000 0.426 46 I N 6.748 127.228 120.570 -0.149 0.000 2.389 46 I HA 0.367 4.535 4.170 -0.003 0.000 0.288 46 I C -0.671 175.348 176.117 -0.164 0.000 0.999 46 I CA -0.519 60.684 61.300 -0.163 0.000 1.129 46 I CB 2.072 40.045 38.000 -0.045 0.000 1.288 46 I HN 0.341 nan 8.210 nan 0.000 0.444 47 L N 7.272 128.349 121.223 -0.244 0.000 2.280 47 L HA 0.521 4.859 4.340 -0.003 0.000 0.287 47 L C -1.209 175.540 176.870 -0.203 0.000 1.023 47 L CA -0.665 54.055 54.840 -0.200 0.000 0.819 47 L CB 1.133 43.087 42.059 -0.174 0.000 1.212 47 L HN 0.462 nan 8.230 nan 0.000 0.420 48 L N 6.231 127.340 121.223 -0.191 0.000 2.307 48 L HA 0.520 4.858 4.340 -0.003 0.000 0.284 48 L C -0.131 176.606 176.870 -0.221 0.000 1.023 48 L CA -0.569 54.163 54.840 -0.179 0.000 0.810 48 L CB 1.958 43.924 42.059 -0.155 0.000 1.231 48 L HN 0.476 nan 8.230 nan 0.000 0.423 49 I N 2.356 122.805 120.570 -0.202 0.000 2.406 49 I HA 0.365 4.533 4.170 -0.003 0.000 0.290 49 I C 0.623 176.649 176.117 -0.152 0.000 0.999 49 I CA -0.286 60.884 61.300 -0.217 0.000 1.124 49 I CB 1.873 39.736 38.000 -0.228 0.000 1.289 49 I HN 0.602 nan 8.210 nan 0.000 0.441 50 G N 4.779 113.478 108.800 -0.168 0.000 2.428 50 G HA2 0.136 4.095 3.960 -0.003 0.000 0.320 50 G HA3 0.136 4.095 3.960 -0.003 0.000 0.320 50 G C -0.213 174.603 174.900 -0.140 0.000 1.098 50 G CA -0.325 44.686 45.100 -0.149 0.000 0.984 50 G HN 0.611 nan 8.290 nan 0.000 0.444 51 D N 2.224 122.568 120.400 -0.093 0.000 2.389 51 D HA 0.270 4.908 4.640 -0.003 0.000 0.263 51 D C 1.464 177.675 176.300 -0.149 0.000 1.255 51 D CA 1.536 55.482 54.000 -0.090 0.000 0.914 51 D CB 0.647 41.468 40.800 0.035 0.000 1.116 51 D HN 0.799 nan 8.370 nan 0.000 0.502 52 G N 4.220 112.799 108.800 -0.367 0.000 2.143 52 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.249 52 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.249 52 G C 0.677 175.497 174.900 -0.135 0.000 0.981 52 G CA 0.325 45.270 45.100 -0.258 0.000 0.665 52 G HN 0.576 nan 8.290 nan 0.000 0.528 53 M N 2.208 121.708 119.600 -0.166 0.000 3.436 53 M HA 0.447 4.925 4.480 -0.003 0.000 0.240 53 M C 1.180 177.429 176.300 -0.086 0.000 1.469 53 M CA 0.508 55.738 55.300 -0.116 0.000 1.622 53 M CB -0.629 31.886 32.600 -0.142 0.000 1.098 53 M HN 0.293 nan 8.290 nan 0.000 0.568 54 G N 1.095 109.869 108.800 -0.042 0.000 2.588 54 G HA2 0.058 4.016 3.960 -0.003 0.000 0.278 54 G HA3 0.058 4.016 3.960 -0.003 0.000 0.278 54 G C 0.362 175.268 174.900 0.010 0.000 1.307 54 G CA -0.449 44.653 45.100 0.003 0.000 1.016 54 G HN 0.625 nan 8.290 nan 0.000 0.503 55 D N -0.687 119.732 120.400 0.033 0.000 2.182 55 D HA -0.162 4.477 4.640 -0.003 0.000 0.201 55 D C 2.479 178.802 176.300 0.038 0.000 0.986 55 D CA 1.600 55.621 54.000 0.035 0.000 0.847 55 D CB 0.075 40.903 40.800 0.046 0.000 0.942 55 D HN 0.283 nan 8.370 nan 0.000 0.467 56 S N 0.417 116.139 115.700 0.036 0.000 2.356 56 S HA -0.182 4.286 4.470 -0.003 0.000 0.223 56 S C 1.776 176.391 174.600 0.025 0.000 1.032 56 S CA 1.252 59.470 58.200 0.028 0.000 1.005 56 S CB 0.083 63.296 63.200 0.022 0.000 0.867 56 S HN 0.066 nan 8.310 nan 0.000 0.449 57 E N 1.187 121.398 120.200 0.017 0.000 2.106 57 E HA 0.003 4.352 4.350 -0.003 0.000 0.192 57 E C 1.932 178.555 176.600 0.038 0.000 0.984 57 E CA 1.113 57.518 56.400 0.009 0.000 0.806 57 E CB -0.316 29.371 29.700 -0.023 0.000 0.750 57 E HN 0.588 nan 8.360 nan 0.000 0.458 58 I N 0.623 121.219 120.570 0.042 0.000 2.226 58 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 58 I C 1.958 178.187 176.117 0.187 0.000 1.100 58 I CA 1.434 62.801 61.300 0.111 0.000 1.374 58 I CB -0.643 37.399 38.000 0.071 0.000 1.057 58 I HN 0.146 nan 8.210 nan 0.000 0.413 59 T N 1.028 115.648 114.554 0.110 0.000 2.674 59 T HA -0.145 4.203 4.350 -0.003 0.000 0.265 59 T C 2.150 176.907 174.700 0.094 0.000 1.039 59 T CA 1.430 63.584 62.100 0.091 0.000 1.150 59 T CB -0.449 68.454 68.868 0.058 0.000 0.864 59 T HN 0.467 nan 8.240 nan 0.000 0.427 60 A N 1.687 124.560 122.820 0.089 0.000 1.908 60 A HA 0.057 4.375 4.320 -0.003 0.000 0.218 60 A C 2.669 180.349 177.584 0.161 0.000 1.181 60 A CA 2.065 54.162 52.037 0.101 0.000 0.627 60 A CB -1.210 17.829 19.000 0.066 0.000 0.818 60 A HN 0.538 nan 8.150 nan 0.000 0.445 61 A N -0.675 122.260 122.820 0.192 0.000 1.898 61 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 61 A C 2.244 179.976 177.584 0.248 0.000 1.181 61 A CA 1.654 53.865 52.037 0.291 0.000 0.620 61 A CB -0.488 18.716 19.000 0.340 0.000 0.819 61 A HN 0.566 nan 8.150 nan 0.000 0.442 62 R N -0.178 120.380 120.500 0.095 0.000 2.088 62 R HA -0.185 4.153 4.340 -0.003 0.000 0.232 62 R C 1.958 178.184 176.300 -0.122 0.000 1.136 62 R CA 1.890 57.804 56.100 -0.310 0.000 0.926 62 R CB -0.411 29.750 30.300 -0.233 0.000 0.837 62 R HN 0.518 nan 8.270 nan 0.000 0.429 63 N N -0.054 118.645 118.700 -0.002 0.000 2.060 63 N HA -0.256 4.482 4.740 -0.003 0.000 0.195 63 N C 1.531 177.060 175.510 0.032 0.000 1.028 63 N CA 1.672 54.732 53.050 0.017 0.000 0.861 63 N CB -0.747 37.773 38.487 0.054 0.000 1.029 63 N HN 0.337 nan 8.380 nan 0.000 0.428 64 Y N 0.890 121.206 120.300 0.027 0.000 2.070 64 Y HA -0.093 4.455 4.550 -0.003 0.000 0.279 64 Y C 2.305 178.253 175.900 0.080 0.000 1.134 64 Y CA 2.189 60.334 58.100 0.076 0.000 1.113 64 Y CB -0.530 38.026 38.460 0.160 0.000 0.981 64 Y HN 0.089 nan 8.280 nan 0.000 0.487 65 A N -0.794 122.158 122.820 0.219 0.000 2.021 65 A HA 0.023 4.341 4.320 -0.003 0.000 0.216 65 A C 1.695 179.267 177.584 -0.020 0.000 1.163 65 A CA 1.460 53.611 52.037 0.190 0.000 0.676 65 A CB -0.127 19.099 19.000 0.376 0.000 0.818 65 A HN 0.542 nan 8.150 nan 0.000 0.453 66 E N -1.348 118.776 120.200 -0.127 0.000 2.572 66 E HA 0.332 4.681 4.350 -0.003 0.000 0.220 66 E C 0.665 177.193 176.600 -0.120 0.000 0.945 66 E CA 0.580 56.890 56.400 -0.150 0.000 1.070 66 E CB 0.664 30.203 29.700 -0.268 0.000 1.090 66 E HN 0.697 nan 8.360 nan 0.000 0.506 67 G N 1.302 110.034 108.800 -0.114 0.000 2.690 67 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.686 67 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.686 67 G C 0.800 175.660 174.900 -0.067 0.000 1.277 67 G CA -0.144 44.906 45.100 -0.083 0.000 0.799 67 G HN 0.193 nan 8.290 nan 0.000 0.613 68 A N 0.137 122.932 122.820 -0.042 0.000 1.927 68 A HA 0.198 4.516 4.320 -0.003 0.000 0.220 68 A C 2.615 180.185 177.584 -0.023 0.000 1.185 68 A CA 2.774 54.796 52.037 -0.025 0.000 0.639 68 A CB -0.588 18.404 19.000 -0.014 0.000 0.820 68 A HN 2.431 nan 8.150 nan 0.000 0.451 69 G N -1.150 107.635 108.800 -0.025 0.000 3.284 69 G HA2 0.430 4.388 3.960 -0.003 0.000 0.236 69 G HA3 0.430 4.388 3.960 -0.003 0.000 0.236 69 G C 0.691 175.584 174.900 -0.012 0.000 1.158 69 G CA 0.603 45.693 45.100 -0.016 0.000 0.774 69 G HN 0.741 nan 8.290 nan 0.000 0.545 70 G N -0.309 108.474 108.800 -0.028 0.000 2.516 70 G HA2 0.471 4.429 3.960 -0.003 0.000 0.276 70 G HA3 0.471 4.429 3.960 -0.003 0.000 0.276 70 G C -1.060 173.886 174.900 0.076 0.000 1.390 70 G CA -0.639 44.453 45.100 -0.014 0.000 1.050 70 G HN 0.281 nan 8.290 nan 0.000 0.519 71 F N -1.507 118.358 119.950 -0.141 0.000 2.615 71 F HA 0.568 5.094 4.527 -0.003 0.000 0.312 71 F C -1.784 173.977 175.800 -0.066 0.000 1.119 71 F CA -1.615 56.334 58.000 -0.085 0.000 0.979 71 F CB 1.483 40.467 39.000 -0.026 0.000 1.266 71 F HN 0.266 nan 8.300 nan 0.000 0.444 72 F N 5.714 125.400 119.950 -0.441 0.000 2.413 72 F HA 0.353 4.879 4.527 -0.003 0.000 0.359 72 F C 1.191 176.492 175.800 -0.832 0.000 1.122 72 F CA -0.450 57.282 58.000 -0.448 0.000 1.160 72 F CB 1.305 40.125 39.000 -0.300 0.000 1.146 72 F HN 0.478 nan 8.300 nan 0.000 0.514 73 K N 1.715 121.927 120.400 -0.313 0.000 2.360 73 K HA -0.073 4.245 4.320 -0.003 0.000 0.201 73 K C 1.930 178.387 176.600 -0.238 0.000 1.046 73 K CA 1.078 57.200 56.287 -0.275 0.000 0.940 73 K CB -0.247 32.248 32.500 -0.009 0.000 0.748 73 K HN 0.794 nan 8.250 nan 0.000 0.465 74 G N -0.070 108.604 108.800 -0.210 0.000 2.760 74 G HA2 0.002 3.960 3.960 -0.003 0.000 0.214 74 G HA3 0.002 3.960 3.960 -0.003 0.000 0.214 74 G C 1.437 176.203 174.900 -0.223 0.000 1.212 74 G CA -0.107 44.878 45.100 -0.191 0.000 0.858 74 G HN 0.100 nan 8.290 nan 0.000 0.611 75 I N 1.621 122.030 120.570 -0.269 0.000 2.151 75 I HA -0.158 4.010 4.170 -0.003 0.000 0.243 75 I C 1.618 177.638 176.117 -0.162 0.000 1.080 75 I CA 1.386 62.533 61.300 -0.255 0.000 1.339 75 I CB -0.085 37.653 38.000 -0.438 0.000 1.039 75 I HN 0.088 nan 8.210 nan 0.000 0.409 76 D N 0.629 120.903 120.400 -0.209 0.000 2.340 76 D HA 0.084 4.722 4.640 -0.003 0.000 0.220 76 D C 1.898 178.172 176.300 -0.042 0.000 1.039 76 D CA 0.632 54.548 54.000 -0.139 0.000 0.866 76 D CB 0.278 40.980 40.800 -0.163 0.000 0.913 76 D HN 0.308 nan 8.370 nan 0.000 0.523 77 A N 0.185 122.920 122.820 -0.142 0.000 2.169 77 A HA 0.083 4.401 4.320 -0.003 0.000 0.212 77 A C 0.971 178.591 177.584 0.060 0.000 1.153 77 A CA 0.011 52.084 52.037 0.061 0.000 0.756 77 A CB -0.193 18.804 19.000 -0.005 0.000 0.813 77 A HN 0.113 nan 8.150 nan 0.000 0.471 78 L N 1.135 122.374 121.223 0.026 0.000 2.361 78 L HA 0.199 4.537 4.340 -0.003 0.000 0.278 78 L C -1.071 175.854 176.870 0.093 0.000 1.113 78 L CA -1.120 53.759 54.840 0.066 0.000 0.849 78 L CB 0.759 42.840 42.059 0.036 0.000 1.155 78 L HN 0.135 nan 8.230 nan 0.000 0.452 79 P HA -0.054 nan 4.420 nan 0.000 0.227 79 P C 0.170 177.514 177.300 0.073 0.000 1.161 79 P CA 0.816 63.978 63.100 0.104 0.000 0.788 79 P CB 0.550 32.323 31.700 0.122 0.000 0.822 80 L N 1.203 122.465 121.223 0.065 0.000 2.265 80 L HA 0.350 4.689 4.340 -0.003 0.000 0.289 80 L C 0.441 177.324 176.870 0.021 0.000 1.033 80 L CA -0.337 54.524 54.840 0.035 0.000 0.814 80 L CB 1.394 43.467 42.059 0.024 0.000 1.203 80 L HN -0.035 nan 8.230 nan 0.000 0.423 81 T N -0.287 114.278 114.554 0.018 0.000 2.907 81 T HA 0.910 5.258 4.350 -0.003 0.000 0.292 81 T C -0.101 174.604 174.700 0.007 0.000 1.043 81 T CA -0.557 61.546 62.100 0.005 0.000 1.003 81 T CB 2.629 71.507 68.868 0.017 0.000 1.084 81 T HN 0.648 nan 8.240 nan 0.000 0.483 82 G N 0.362 109.158 108.800 -0.005 0.000 2.753 82 G HA2 0.615 4.573 3.960 -0.003 0.000 0.303 82 G HA3 0.615 4.573 3.960 -0.003 0.000 0.303 82 G C -2.072 172.841 174.900 0.022 0.000 1.242 82 G CA -0.894 44.218 45.100 0.019 0.000 0.810 82 G HN 0.764 nan 8.290 nan 0.000 0.515 83 Q N -0.757 119.082 119.800 0.066 0.000 2.331 83 Q HA 0.614 4.952 4.340 -0.003 0.000 0.272 83 Q C -1.498 174.637 176.000 0.227 0.000 1.062 83 Q CA -0.772 55.099 55.803 0.114 0.000 0.806 83 Q CB 2.696 31.499 28.738 0.108 0.000 1.312 83 Q HN 0.749 nan 8.270 nan 0.000 0.431 84 Y N -1.487 118.871 120.300 0.097 0.000 2.605 84 Y HA 0.868 5.417 4.550 -0.003 0.000 0.343 84 Y C -0.780 175.193 175.900 0.122 0.000 1.036 84 Y CA -1.742 56.423 58.100 0.108 0.000 1.065 84 Y CB 0.679 39.204 38.460 0.108 0.000 1.288 84 Y HN 0.581 nan 8.280 nan 0.000 0.481 85 T N -0.427 114.161 114.554 0.056 0.000 2.902 85 T HA 0.522 4.870 4.350 -0.003 0.000 0.283 85 T C -0.707 173.812 174.700 -0.300 0.000 1.009 85 T CA -0.275 61.756 62.100 -0.114 0.000 1.051 85 T CB 0.973 69.891 68.868 0.083 0.000 0.999 85 T HN 0.983 nan 8.240 nan 0.000 0.474 86 H N -0.872 118.154 119.070 -0.073 0.000 2.777 86 H HA 0.307 4.862 4.556 -0.003 0.000 0.244 86 H C -0.247 175.039 175.328 -0.070 0.000 1.185 86 H CA -1.169 54.777 56.048 -0.170 0.000 0.945 86 H CB -1.234 28.487 29.762 -0.069 0.000 1.994 86 H HN 0.724 nan 8.280 nan 0.000 0.638 87 Y N 0.727 120.984 120.300 -0.071 0.000 2.652 87 Y HA 0.474 5.022 4.550 -0.003 0.000 0.344 87 Y C 0.377 176.266 175.900 -0.018 0.000 1.254 87 Y CA -0.624 57.467 58.100 -0.015 0.000 1.480 87 Y CB 0.435 38.869 38.460 -0.043 0.000 1.345 87 Y HN 0.312 nan 8.280 nan 0.000 0.617 88 A N 3.799 126.685 122.820 0.111 0.000 2.624 88 A HA 0.860 5.179 4.320 -0.003 0.000 0.267 88 A C -0.959 176.664 177.584 0.064 0.000 1.282 88 A CA -1.165 50.881 52.037 0.014 0.000 0.934 88 A CB 0.718 19.729 19.000 0.018 0.000 1.510 88 A HN 0.811 nan 8.150 nan 0.000 0.477 89 L N 0.292 121.533 121.223 0.030 0.000 2.354 89 L HA 0.392 4.730 4.340 -0.003 0.000 0.264 89 L C -0.276 176.611 176.870 0.028 0.000 1.008 89 L CA -0.992 53.863 54.840 0.025 0.000 0.819 89 L CB 1.666 43.740 42.059 0.024 0.000 1.339 89 L HN 0.761 nan 8.230 nan 0.000 0.420 90 N N 1.921 120.613 118.700 -0.014 0.000 2.470 90 N HA 0.011 4.749 4.740 -0.003 0.000 0.268 90 N C 0.547 176.038 175.510 -0.031 0.000 1.136 90 N CA 0.218 53.257 53.050 -0.019 0.000 0.961 90 N CB 1.574 40.037 38.487 -0.040 0.000 1.067 90 N HN 0.671 nan 8.380 nan 0.000 0.468 91 K N 3.405 123.768 120.400 -0.061 0.000 2.009 91 K HA -0.186 4.132 4.320 -0.003 0.000 0.210 91 K C 1.264 177.767 176.600 -0.162 0.000 1.049 91 K CA 1.319 57.489 56.287 -0.194 0.000 0.929 91 K CB 0.090 32.266 32.500 -0.539 0.000 0.714 91 K HN 0.255 nan 8.250 nan 0.000 0.440 92 K N 0.179 120.504 120.400 -0.125 0.000 2.103 92 K HA -0.061 4.257 4.320 -0.003 0.000 0.204 92 K C 2.047 178.617 176.600 -0.049 0.000 1.052 92 K CA 2.002 58.238 56.287 -0.084 0.000 0.945 92 K CB -0.444 32.015 32.500 -0.069 0.000 0.722 92 K HN 0.500 nan 8.250 nan 0.000 0.443 93 T N -4.415 110.115 114.554 -0.041 0.000 3.040 93 T HA 0.175 4.523 4.350 -0.003 0.000 0.252 93 T C 1.423 176.112 174.700 -0.019 0.000 1.064 93 T CA 0.814 62.900 62.100 -0.024 0.000 1.110 93 T CB 0.050 68.905 68.868 -0.021 0.000 0.921 93 T HN 0.268 nan 8.240 nan 0.000 0.480 94 G N 1.478 110.260 108.800 -0.029 0.000 2.162 94 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.260 94 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.260 94 G C 0.024 174.914 174.900 -0.017 0.000 0.976 94 G CA 0.485 45.572 45.100 -0.021 0.000 0.655 94 G HN 0.714 nan 8.290 nan 0.000 0.533 95 K N 0.634 121.014 120.400 -0.034 0.000 2.090 95 K HA 0.483 4.801 4.320 -0.003 0.000 0.250 95 K C -2.235 174.298 176.600 -0.111 0.000 1.004 95 K CA -1.972 54.280 56.287 -0.059 0.000 0.919 95 K CB 0.704 33.171 32.500 -0.055 0.000 1.045 95 K HN -0.016 nan 8.250 nan 0.000 0.471 96 P HA -0.060 nan 4.420 nan 0.000 0.267 96 P C -1.182 175.818 177.300 -0.500 0.000 1.200 96 P CA 0.240 63.142 63.100 -0.330 0.000 0.772 96 P CB 0.449 31.756 31.700 -0.654 0.000 0.855 97 D N 1.456 121.666 120.400 -0.317 0.000 2.453 97 D HA 0.151 4.790 4.640 -0.003 0.000 0.238 97 D C 0.288 176.487 176.300 -0.168 0.000 1.088 97 D CA -0.476 53.379 54.000 -0.241 0.000 0.854 97 D CB 0.282 41.043 40.800 -0.064 0.000 1.076 97 D HN 0.255 nan 8.370 nan 0.000 0.533 98 Y N 1.574 121.916 120.300 0.071 0.000 2.384 98 Y HA -0.030 4.519 4.550 -0.003 0.000 0.289 98 Y C 0.979 176.952 175.900 0.122 0.000 1.152 98 Y CA 0.417 58.564 58.100 0.078 0.000 1.258 98 Y CB 0.004 38.479 38.460 0.026 0.000 0.979 98 Y HN 0.141 nan 8.280 nan 0.000 0.549 99 V N 0.179 120.219 119.914 0.209 0.000 2.407 99 V HA 0.240 4.358 4.120 -0.003 0.000 0.291 99 V C 0.144 176.322 176.094 0.140 0.000 1.018 99 V CA -1.014 61.403 62.300 0.194 0.000 0.842 99 V CB 1.497 33.413 31.823 0.155 0.000 0.996 99 V HN 0.040 nan 8.190 nan 0.000 0.426 100 T N 3.295 117.955 114.554 0.177 0.000 2.874 100 T HA 0.373 4.721 4.350 -0.003 0.000 0.281 100 T C -0.272 174.475 174.700 0.078 0.000 0.994 100 T CA -0.483 61.686 62.100 0.115 0.000 1.015 100 T CB 1.047 70.014 68.868 0.165 0.000 1.028 100 T HN 0.943 nan 8.240 nan 0.000 0.523 101 D N 0.935 121.362 120.400 0.045 0.000 2.549 101 D HA 0.332 4.970 4.640 -0.003 0.000 0.270 101 D C 0.936 177.300 176.300 0.107 0.000 1.181 101 D CA -0.590 53.448 54.000 0.063 0.000 1.070 101 D CB 0.513 41.313 40.800 -0.001 0.000 1.154 101 D HN 0.403 nan 8.370 nan 0.000 0.602 102 S N -0.791 115.010 115.700 0.169 0.000 2.428 102 S HA 0.039 4.507 4.470 -0.003 0.000 0.230 102 S C 1.861 176.466 174.600 0.007 0.000 1.014 102 S CA 0.758 59.060 58.200 0.170 0.000 0.957 102 S CB -0.367 62.971 63.200 0.230 0.000 0.784 102 S HN 0.638 nan 8.310 nan 0.000 0.499 103 A N 1.936 124.737 122.820 -0.031 0.000 1.858 103 A HA 0.128 4.447 4.320 -0.003 0.000 0.216 103 A C 2.370 179.832 177.584 -0.204 0.000 1.190 103 A CA 1.663 53.625 52.037 -0.126 0.000 0.617 103 A CB -1.161 17.767 19.000 -0.119 0.000 0.827 103 A HN 0.510 nan 8.150 nan 0.000 0.443 104 A N 0.109 122.825 122.820 -0.173 0.000 1.930 104 A HA -0.036 4.283 4.320 -0.003 0.000 0.217 104 A C 2.497 179.959 177.584 -0.202 0.000 1.175 104 A CA 2.224 54.138 52.037 -0.204 0.000 0.627 104 A CB -0.877 18.032 19.000 -0.151 0.000 0.815 104 A HN 0.877 nan 8.150 nan 0.000 0.443 105 S N 0.336 115.955 115.700 -0.134 0.000 2.371 105 S HA 0.071 4.539 4.470 -0.003 0.000 0.224 105 S C 2.157 176.504 174.600 -0.422 0.000 1.029 105 S CA 1.153 59.289 58.200 -0.106 0.000 0.978 105 S CB -0.781 62.482 63.200 0.105 0.000 0.833 105 S HN 0.852 nan 8.310 nan 0.000 0.466 106 A N 2.030 124.424 122.820 -0.709 0.000 1.940 106 A HA -0.069 4.249 4.320 -0.003 0.000 0.219 106 A C 2.401 179.325 177.584 -1.100 0.000 1.176 106 A CA 2.167 53.294 52.037 -1.517 0.000 0.631 106 A CB -1.723 16.781 19.000 -0.827 0.000 0.814 106 A HN 0.574 nan 8.150 nan 0.000 0.446 107 T N 0.343 114.538 114.554 -0.599 0.000 2.746 107 T HA -0.015 4.333 4.350 -0.003 0.000 0.267 107 T C 2.214 176.671 174.700 -0.405 0.000 1.039 107 T CA 1.513 63.351 62.100 -0.438 0.000 1.142 107 T CB -0.488 68.188 68.868 -0.319 0.000 0.866 107 T HN 0.623 nan 8.240 nan 0.000 0.444 108 A N 1.736 124.346 122.820 -0.349 0.000 1.851 108 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 108 A C 2.167 179.702 177.584 -0.080 0.000 1.195 108 A CA 2.007 53.919 52.037 -0.207 0.000 0.622 108 A CB -1.250 17.664 19.000 -0.142 0.000 0.831 108 A HN 0.858 nan 8.150 nan 0.000 0.444 109 W N 1.151 122.451 121.300 0.001 0.000 2.519 109 W HA 0.019 4.677 4.660 -0.003 0.000 0.266 109 W C 1.834 178.431 176.519 0.131 0.000 1.253 109 W CA 1.387 58.792 57.345 0.101 0.000 1.274 109 W CB -0.888 28.660 29.460 0.147 0.000 1.114 109 W HN 0.375 nan 8.180 nan 0.000 0.596 110 S N -0.598 115.015 115.700 -0.146 0.000 2.503 110 S HA 0.054 4.522 4.470 -0.003 0.000 0.215 110 S C 1.491 176.038 174.600 -0.088 0.000 1.003 110 S CA 0.831 59.030 58.200 -0.002 0.000 0.910 110 S CB -0.721 62.376 63.200 -0.173 0.000 0.790 110 S HN 0.369 nan 8.310 nan 0.000 0.514 111 T N -3.803 110.500 114.554 -0.418 0.000 3.016 111 T HA 0.482 4.830 4.350 -0.003 0.000 0.271 111 T C 1.436 175.283 174.700 -1.421 0.000 0.968 111 T CA 0.761 62.339 62.100 -0.871 0.000 0.891 111 T CB 0.007 68.623 68.868 -0.421 0.000 1.149 111 T HN 1.228 nan 8.240 nan 0.000 0.524 112 G N 0.875 109.133 108.800 -0.904 0.000 2.160 112 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.251 112 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.251 112 G C 0.014 174.763 174.900 -0.252 0.000 1.008 112 G CA 0.278 45.103 45.100 -0.459 0.000 0.724 112 G HN 1.199 nan 8.290 nan 0.000 0.514 113 V N -0.044 119.661 119.914 -0.348 0.000 2.735 113 V HA 0.685 4.803 4.120 -0.003 0.000 0.310 113 V C 0.116 176.071 176.094 -0.232 0.000 1.061 113 V CA -1.327 60.794 62.300 -0.298 0.000 0.913 113 V CB 1.670 33.175 31.823 -0.531 0.000 1.005 113 V HN 0.206 nan 8.190 nan 0.000 0.428 114 K N 2.839 123.136 120.400 -0.172 0.000 2.258 114 K HA 0.473 4.791 4.320 -0.003 0.000 0.264 114 K C -0.132 176.383 176.600 -0.142 0.000 1.007 114 K CA -0.008 56.179 56.287 -0.168 0.000 0.941 114 K CB 1.497 33.911 32.500 -0.144 0.000 0.966 114 K HN 0.846 nan 8.250 nan 0.000 0.480 115 T N 0.149 114.618 114.554 -0.142 0.000 2.681 115 T HA 0.467 4.815 4.350 -0.003 0.000 0.296 115 T C -1.497 173.155 174.700 -0.081 0.000 1.157 115 T CA -0.726 61.297 62.100 -0.129 0.000 1.025 115 T CB 0.453 69.179 68.868 -0.236 0.000 1.441 115 T HN 0.424 nan 8.240 nan 0.000 0.504 116 Y N 0.611 120.862 120.300 -0.081 0.000 2.403 116 Y HA 0.685 5.233 4.550 -0.003 0.000 0.323 116 Y C 0.371 176.239 175.900 -0.053 0.000 1.226 116 Y CA -1.397 56.664 58.100 -0.064 0.000 1.235 116 Y CB 0.093 38.515 38.460 -0.064 0.000 1.248 116 Y HN 0.338 nan 8.280 nan 0.000 0.489 117 N N 1.353 120.094 118.700 0.068 0.000 2.411 117 N HA 0.270 5.008 4.740 -0.003 0.000 0.265 117 N C 0.989 176.497 175.510 -0.003 0.000 1.266 117 N CA 1.462 54.512 53.050 0.001 0.000 0.889 117 N CB 0.797 39.303 38.487 0.033 0.000 1.069 117 N HN 1.100 nan 8.380 nan 0.000 0.476 118 G N 0.218 108.956 108.800 -0.104 0.000 2.238 118 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.217 118 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.217 118 G C 0.155 174.930 174.900 -0.209 0.000 0.996 118 G CA 0.072 45.124 45.100 -0.080 0.000 0.632 118 G HN 0.879 nan 8.290 nan 0.000 0.503 119 A N 0.488 122.997 122.820 -0.519 0.000 2.354 119 A HA 0.777 5.096 4.320 -0.003 0.000 0.269 119 A C 0.044 177.429 177.584 -0.332 0.000 1.109 119 A CA -0.029 51.652 52.037 -0.594 0.000 0.800 119 A CB 0.548 18.863 19.000 -1.142 0.000 1.045 119 A HN 0.807 nan 8.150 nan 0.000 0.489 120 L N 2.244 123.335 121.223 -0.220 0.000 2.319 120 L HA 0.510 4.848 4.340 -0.003 0.000 0.281 120 L C 1.185 177.957 176.870 -0.164 0.000 1.005 120 L CA 0.004 54.728 54.840 -0.194 0.000 0.828 120 L CB 1.525 43.489 42.059 -0.159 0.000 1.227 120 L HN 1.181 nan 8.230 nan 0.000 0.415 121 G N 2.948 111.637 108.800 -0.184 0.000 2.258 121 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.274 121 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.274 121 G C -0.050 174.937 174.900 0.145 0.000 1.021 121 G CA 0.635 45.694 45.100 -0.068 0.000 0.798 121 G HN 0.636 nan 8.290 nan 0.000 0.507 122 V N -3.396 116.538 119.914 0.034 0.000 3.102 122 V HA 0.912 5.030 4.120 -0.003 0.000 0.312 122 V C 0.107 176.233 176.094 0.053 0.000 1.135 122 V CA -0.563 61.795 62.300 0.097 0.000 1.022 122 V CB 2.188 34.065 31.823 0.090 0.000 1.056 122 V HN 0.377 nan 8.190 nan 0.000 0.436 123 D N 1.221 121.707 120.400 0.144 0.000 2.511 123 D HA 0.287 4.926 4.640 -0.003 0.000 0.276 123 D C 1.244 177.604 176.300 0.099 0.000 1.220 123 D CA -0.220 53.831 54.000 0.086 0.000 1.077 123 D CB 0.736 41.627 40.800 0.151 0.000 1.126 123 D HN 0.833 nan 8.370 nan 0.000 0.583 124 I N -2.880 117.661 120.570 -0.048 0.000 3.001 124 I HA -0.075 4.093 4.170 -0.003 0.000 0.268 124 I C 0.760 176.726 176.117 -0.252 0.000 1.267 124 I CA 0.780 62.024 61.300 -0.095 0.000 1.472 124 I CB -0.470 37.414 38.000 -0.193 0.000 1.089 124 I HN 0.229 nan 8.210 nan 0.000 0.468 125 H N 1.974 121.102 119.070 0.096 0.000 2.529 125 H HA 0.229 4.783 4.556 -0.003 0.000 0.277 125 H C 0.136 175.499 175.328 0.058 0.000 1.004 125 H CA 0.421 56.500 56.048 0.051 0.000 1.167 125 H CB -0.061 29.725 29.762 0.040 0.000 1.445 125 H HN 0.552 nan 8.280 nan 0.000 0.554 126 E N 0.543 120.840 120.200 0.161 0.000 3.070 126 E HA -0.147 4.201 4.350 -0.003 0.000 0.285 126 E C -0.442 176.220 176.600 0.102 0.000 0.972 126 E CA 0.297 56.784 56.400 0.146 0.000 0.915 126 E CB -0.915 28.853 29.700 0.114 0.000 1.466 126 E HN 0.380 nan 8.360 nan 0.000 0.432 127 K N 1.677 122.139 120.400 0.104 0.000 2.144 127 K HA 0.296 4.614 4.320 -0.003 0.000 0.270 127 K C 0.015 176.592 176.600 -0.037 0.000 1.005 127 K CA -0.544 55.748 56.287 0.009 0.000 0.932 127 K CB 0.751 33.238 32.500 -0.020 0.000 1.021 127 K HN -0.067 nan 8.250 nan 0.000 0.462 128 D N 1.169 121.484 120.400 -0.141 0.000 2.362 128 D HA 0.176 4.814 4.640 -0.003 0.000 0.242 128 D C -0.442 175.632 176.300 -0.378 0.000 1.132 128 D CA 0.373 54.250 54.000 -0.206 0.000 0.907 128 D CB 0.389 40.950 40.800 -0.398 0.000 1.195 128 D HN 0.332 nan 8.370 nan 0.000 0.429 129 H N 0.017 119.034 119.070 -0.089 0.000 2.759 129 H HA 0.322 4.876 4.556 -0.003 0.000 0.354 129 H C -2.242 173.069 175.328 -0.028 0.000 1.074 129 H CA -1.678 54.321 56.048 -0.082 0.000 1.226 129 H CB 1.812 31.510 29.762 -0.107 0.000 1.648 129 H HN 0.181 nan 8.280 nan 0.000 0.529 130 P HA -0.033 nan 4.420 nan 0.000 0.265 130 P C 0.089 177.443 177.300 0.091 0.000 1.193 130 P CA -0.099 63.050 63.100 0.081 0.000 0.765 130 P CB 0.697 32.429 31.700 0.052 0.000 0.823 131 T N -0.037 114.590 114.554 0.122 0.000 2.902 131 T HA 0.185 4.534 4.350 -0.003 0.000 0.280 131 T C 1.261 176.003 174.700 0.070 0.000 0.992 131 T CA -0.669 61.461 62.100 0.049 0.000 1.015 131 T CB 0.554 69.417 68.868 -0.009 0.000 1.044 131 T HN 0.155 nan 8.240 nan 0.000 0.520 132 I N 1.293 121.900 120.570 0.062 0.000 2.264 132 I HA -0.034 4.134 4.170 -0.003 0.000 0.248 132 I C 2.088 178.012 176.117 -0.322 0.000 1.111 132 I CA 1.194 62.424 61.300 -0.117 0.000 1.382 132 I CB -0.606 37.250 38.000 -0.240 0.000 1.060 132 I HN 0.798 nan 8.210 nan 0.000 0.418 133 L N -0.185 120.872 121.223 -0.276 0.000 2.109 133 L HA -0.174 4.164 4.340 -0.003 0.000 0.207 133 L C 2.293 179.140 176.870 -0.038 0.000 1.086 133 L CA 1.400 56.142 54.840 -0.163 0.000 0.760 133 L CB -0.433 41.642 42.059 0.027 0.000 0.910 133 L HN 0.259 nan 8.230 nan 0.000 0.437 134 E N -0.247 119.950 120.200 -0.006 0.000 2.110 134 E HA -0.238 4.111 4.350 -0.003 0.000 0.193 134 E C 2.156 178.767 176.600 0.018 0.000 0.988 134 E CA 1.677 58.097 56.400 0.032 0.000 0.804 134 E CB -0.135 29.605 29.700 0.068 0.000 0.745 134 E HN 0.598 nan 8.360 nan 0.000 0.458 135 M N 0.180 119.778 119.600 -0.003 0.000 2.254 135 M HA -0.012 4.466 4.480 -0.003 0.000 0.265 135 M C 2.464 178.749 176.300 -0.024 0.000 1.066 135 M CA 1.060 56.356 55.300 -0.007 0.000 1.123 135 M CB -0.068 32.531 32.600 -0.001 0.000 1.388 135 M HN 0.095 nan 8.290 nan 0.000 0.425 136 A N 0.811 123.601 122.820 -0.049 0.000 1.898 136 A HA -0.162 4.157 4.320 -0.003 0.000 0.216 136 A C 2.214 179.816 177.584 0.029 0.000 1.181 136 A CA 1.724 53.752 52.037 -0.014 0.000 0.620 136 A CB -0.569 18.431 19.000 0.000 0.000 0.819 136 A HN 0.409 nan 8.150 nan 0.000 0.442 137 K N -0.288 120.133 120.400 0.035 0.000 2.002 137 K HA -0.119 4.199 4.320 -0.003 0.000 0.209 137 K C 2.183 178.803 176.600 0.034 0.000 1.048 137 K CA 1.252 57.567 56.287 0.047 0.000 0.930 137 K CB -0.371 32.161 32.500 0.052 0.000 0.714 137 K HN 0.352 nan 8.250 nan 0.000 0.438 138 A N 0.879 123.714 122.820 0.026 0.000 1.997 138 A HA -0.186 4.133 4.320 -0.003 0.000 0.221 138 A C 2.155 179.750 177.584 0.019 0.000 1.172 138 A CA 2.129 54.179 52.037 0.022 0.000 0.645 138 A CB -0.666 18.345 19.000 0.019 0.000 0.813 138 A HN 0.503 nan 8.150 nan 0.000 0.454 139 A N -2.233 120.598 122.820 0.018 0.000 2.218 139 A HA 0.421 4.739 4.320 -0.003 0.000 0.209 139 A C 1.731 179.331 177.584 0.026 0.000 1.168 139 A CA 1.188 53.236 52.037 0.017 0.000 0.804 139 A CB -0.741 18.265 19.000 0.009 0.000 0.834 139 A HN 1.981 nan 8.150 nan 0.000 0.482 140 G N -1.597 107.223 108.800 0.033 0.000 2.142 140 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.225 140 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.225 140 G C -0.272 174.661 174.900 0.055 0.000 1.015 140 G CA 0.129 45.253 45.100 0.039 0.000 0.716 140 G HN 0.321 nan 8.290 nan 0.000 0.508 141 L N 0.800 122.065 121.223 0.069 0.000 2.360 141 L HA 0.856 5.194 4.340 -0.003 0.000 0.271 141 L C 1.062 178.007 176.870 0.125 0.000 1.057 141 L CA 0.012 54.915 54.840 0.105 0.000 0.803 141 L CB 1.303 43.428 42.059 0.110 0.000 1.207 141 L HN 0.561 nan 8.230 nan 0.000 0.445 142 A N 1.000 123.917 122.820 0.161 0.000 2.386 142 A HA 0.623 4.941 4.320 -0.003 0.000 0.248 142 A C -0.089 177.614 177.584 0.198 0.000 1.082 142 A CA 0.073 52.195 52.037 0.141 0.000 0.789 142 A CB -0.033 19.034 19.000 0.111 0.000 1.025 142 A HN 0.763 nan 8.150 nan 0.000 0.490 143 T N -1.041 113.609 114.554 0.161 0.000 2.912 143 T HA 0.741 5.089 4.350 -0.003 0.000 0.299 143 T C -0.218 174.574 174.700 0.153 0.000 1.052 143 T CA -0.032 62.207 62.100 0.232 0.000 0.996 143 T CB 1.793 70.807 68.868 0.243 0.000 1.070 143 T HN 1.473 nan 8.240 nan 0.000 0.465 144 G N 0.681 109.569 108.800 0.147 0.000 2.563 144 G HA2 0.617 4.575 3.960 -0.003 0.000 0.302 144 G HA3 0.617 4.575 3.960 -0.003 0.000 0.302 144 G C -1.591 173.355 174.900 0.076 0.000 1.301 144 G CA -0.871 44.264 45.100 0.058 0.000 0.965 144 G HN 0.797 nan 8.290 nan 0.000 0.480 145 N N 0.176 118.912 118.700 0.060 0.000 2.571 145 N HA 0.458 5.196 4.740 -0.003 0.000 0.286 145 N C -1.394 174.141 175.510 0.042 0.000 1.138 145 N CA -0.290 52.804 53.050 0.073 0.000 0.859 145 N CB 1.942 40.492 38.487 0.105 0.000 1.414 145 N HN 0.313 nan 8.380 nan 0.000 0.529 146 V N 1.346 121.277 119.914 0.027 0.000 2.588 146 V HA 0.795 4.914 4.120 -0.003 0.000 0.304 146 V C -0.162 175.950 176.094 0.030 0.000 1.042 146 V CA -0.674 61.642 62.300 0.026 0.000 0.877 146 V CB 1.433 33.253 31.823 -0.004 0.000 0.996 146 V HN 0.654 nan 8.190 nan 0.000 0.425 147 S N 1.863 117.588 115.700 0.043 0.000 2.579 147 S HA 0.538 5.007 4.470 -0.003 0.000 0.272 147 S C 0.596 175.224 174.600 0.047 0.000 1.141 147 S CA 0.265 58.489 58.200 0.040 0.000 0.843 147 S CB 2.295 65.524 63.200 0.048 0.000 1.122 147 S HN 1.023 nan 8.310 nan 0.000 0.468 148 T N 0.188 114.761 114.554 0.033 0.000 3.086 148 T HA 0.577 4.925 4.350 -0.003 0.000 0.250 148 T C 0.716 175.445 174.700 0.049 0.000 1.074 148 T CA 0.355 62.475 62.100 0.035 0.000 0.988 148 T CB 0.004 68.872 68.868 0.001 0.000 0.988 148 T HN 0.804 nan 8.240 nan 0.000 0.530 149 A N 2.099 124.951 122.820 0.052 0.000 2.239 149 A HA 0.583 4.901 4.320 -0.003 0.000 0.303 149 A C 0.355 177.973 177.584 0.057 0.000 1.114 149 A CA -0.960 51.114 52.037 0.062 0.000 0.871 149 A CB 0.442 19.483 19.000 0.070 0.000 1.201 149 A HN 0.610 nan 8.150 nan 0.000 0.506 150 E N -0.060 120.177 120.200 0.061 0.000 2.392 150 E HA 0.091 4.439 4.350 -0.003 0.000 0.264 150 E C -0.218 176.375 176.600 -0.013 0.000 1.024 150 E CA -0.632 55.794 56.400 0.044 0.000 0.903 150 E CB 0.347 30.096 29.700 0.080 0.000 0.963 150 E HN 0.345 nan 8.360 nan 0.000 0.432 151 L N 2.569 123.782 121.223 -0.017 0.000 2.261 151 L HA -0.204 4.135 4.340 -0.003 0.000 0.216 151 L C 2.102 178.889 176.870 -0.139 0.000 1.114 151 L CA 1.737 56.554 54.840 -0.038 0.000 0.777 151 L CB -1.036 41.032 42.059 0.016 0.000 0.910 151 L HN 0.603 nan 8.230 nan 0.000 0.440 152 Q N -1.234 118.396 119.800 -0.284 0.000 2.311 152 Q HA -0.041 4.297 4.340 -0.003 0.000 0.203 152 Q C 0.692 176.340 176.000 -0.587 0.000 0.954 152 Q CA 0.121 55.560 55.803 -0.607 0.000 0.885 152 Q CB -0.143 27.915 28.738 -1.133 0.000 0.963 152 Q HN 0.366 nan 8.270 nan 0.000 0.471 153 D N -0.511 119.700 120.400 -0.316 0.000 2.406 153 D HA 0.016 4.654 4.640 -0.003 0.000 0.234 153 D C 0.949 177.216 176.300 -0.055 0.000 1.196 153 D CA 0.665 54.620 54.000 -0.075 0.000 0.881 153 D CB 0.699 41.526 40.800 0.045 0.000 1.205 153 D HN 0.155 nan 8.370 nan 0.000 0.453 154 A N 2.191 125.021 122.820 0.017 0.000 1.873 154 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 154 A C 2.132 179.706 177.584 -0.017 0.000 1.193 154 A CA 2.612 54.645 52.037 -0.006 0.000 0.629 154 A CB -1.165 17.850 19.000 0.024 0.000 0.826 154 A HN 0.730 nan 8.150 nan 0.000 0.447 155 T N 0.494 115.079 114.554 0.053 0.000 2.652 155 T HA -0.098 4.251 4.350 -0.003 0.000 0.267 155 T C -0.165 174.597 174.700 0.104 0.000 1.039 155 T CA 1.729 63.898 62.100 0.115 0.000 1.153 155 T CB -1.374 67.623 68.868 0.215 0.000 0.863 155 T HN 0.541 nan 8.240 nan 0.000 0.428 156 P HA 0.206 nan 4.420 nan 0.000 0.221 156 P C 1.462 178.766 177.300 0.006 0.000 1.155 156 P CA 1.021 64.159 63.100 0.064 0.000 0.812 156 P CB -0.203 31.523 31.700 0.043 0.000 0.801 157 A N 1.048 123.837 122.820 -0.051 0.000 1.933 157 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 157 A C 2.453 179.957 177.584 -0.134 0.000 1.175 157 A CA 1.941 53.914 52.037 -0.106 0.000 0.628 157 A CB -1.608 17.304 19.000 -0.148 0.000 0.814 157 A HN 0.197 nan 8.150 nan 0.000 0.444 158 A N -0.849 121.884 122.820 -0.145 0.000 2.084 158 A HA -0.087 4.232 4.320 -0.003 0.000 0.221 158 A C 1.923 179.387 177.584 -0.200 0.000 1.161 158 A CA 1.740 53.644 52.037 -0.221 0.000 0.653 158 A CB -0.434 18.383 19.000 -0.305 0.000 0.802 158 A HN 0.401 nan 8.150 nan 0.000 0.457 159 L N -0.932 120.235 121.223 -0.093 0.000 2.179 159 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 159 L C 2.287 179.115 176.870 -0.070 0.000 1.096 159 L CA 2.017 56.840 54.840 -0.028 0.000 0.779 159 L CB -0.113 42.006 42.059 0.101 0.000 0.922 159 L HN 0.488 nan 8.230 nan 0.000 0.443 160 V N -5.044 114.808 119.914 -0.102 0.000 3.477 160 V HA 0.695 4.813 4.120 -0.003 0.000 0.297 160 V C 0.515 176.510 176.094 -0.164 0.000 1.433 160 V CA 0.187 62.434 62.300 -0.088 0.000 1.052 160 V CB 0.060 31.869 31.823 -0.022 0.000 0.895 160 V HN 0.116 nan 8.190 nan 0.000 0.438 161 A N 0.167 122.807 122.820 -0.300 0.000 2.469 161 A HA 0.906 5.224 4.320 -0.003 0.000 0.299 161 A C -1.339 175.908 177.584 -0.561 0.000 1.098 161 A CA -0.632 51.232 52.037 -0.288 0.000 0.737 161 A CB 1.195 20.099 19.000 -0.160 0.000 1.312 161 A HN 0.657 nan 8.150 nan 0.000 0.414 162 H N -0.152 118.892 119.070 -0.043 0.000 2.854 162 H HA 0.507 5.062 4.556 -0.003 0.000 0.275 162 H C -0.511 174.800 175.328 -0.029 0.000 1.198 162 H CA -0.459 55.563 56.048 -0.042 0.000 1.489 162 H CB 1.330 31.072 29.762 -0.034 0.000 1.519 162 H HN 0.712 nan 8.280 nan 0.000 0.503 163 V N -0.149 119.783 119.914 0.030 0.000 2.962 163 V HA 0.487 4.606 4.120 -0.003 0.000 0.313 163 V C 1.130 177.241 176.094 0.027 0.000 1.099 163 V CA -0.486 61.832 62.300 0.029 0.000 0.971 163 V CB 2.095 33.925 31.823 0.011 0.000 1.028 163 V HN 0.716 nan 8.190 nan 0.000 0.430 164 T N -1.157 113.434 114.554 0.063 0.000 3.035 164 T HA 0.145 4.494 4.350 -0.003 0.000 0.268 164 T C 0.768 175.541 174.700 0.122 0.000 1.109 164 T CA 1.019 63.193 62.100 0.123 0.000 1.119 164 T CB -0.179 68.768 68.868 0.132 0.000 0.900 164 T HN 1.466 nan 8.240 nan 0.000 0.503 165 S N 0.383 116.120 115.700 0.061 0.000 2.543 165 S HA 0.391 4.859 4.470 -0.003 0.000 0.271 165 S C 0.800 175.421 174.600 0.036 0.000 1.148 165 S CA -1.016 57.215 58.200 0.052 0.000 0.914 165 S CB 1.578 64.816 63.200 0.064 0.000 1.096 165 S HN 0.460 nan 8.310 nan 0.000 0.471 166 R N 2.627 123.145 120.500 0.030 0.000 2.237 166 R HA 0.054 4.393 4.340 -0.003 0.000 0.219 166 R C 1.068 177.477 176.300 0.182 0.000 1.080 166 R CA 1.058 57.199 56.100 0.069 0.000 0.995 166 R CB -0.441 29.891 30.300 0.054 0.000 0.875 166 R HN 0.453 nan 8.270 nan 0.000 0.462 167 K N 0.620 121.083 120.400 0.104 0.000 2.365 167 K HA 0.035 4.353 4.320 -0.003 0.000 0.199 167 K C 0.382 177.050 176.600 0.114 0.000 1.045 167 K CA 0.634 56.949 56.287 0.047 0.000 0.962 167 K CB 0.172 32.653 32.500 -0.031 0.000 0.759 167 K HN 0.160 nan 8.250 nan 0.000 0.469 168 c N 2.269 120.952 118.600 0.138 0.000 3.424 168 c HA 0.120 4.688 4.570 -0.003 0.000 0.577 168 c C 1.146 175.332 174.090 0.161 0.000 1.086 168 c CA -0.929 55.466 56.329 0.110 0.000 1.153 168 c CB -2.275 40.268 42.510 0.054 0.000 1.411 168 c HN 0.350 nan 8.230 nan 0.000 0.636 169 Y N 1.876 122.144 120.300 -0.052 0.000 2.049 169 Y HA 0.064 4.613 4.550 -0.003 0.000 0.277 169 Y C 1.896 177.735 175.900 -0.102 0.000 1.143 169 Y CA 1.937 59.994 58.100 -0.071 0.000 1.115 169 Y CB -0.680 37.746 38.460 -0.058 0.000 0.975 169 Y HN 0.527 nan 8.280 nan 0.000 0.487 170 G N -3.621 105.224 108.800 0.075 0.000 2.921 170 G HA2 0.375 4.333 3.960 -0.003 0.000 0.291 170 G HA3 0.375 4.333 3.960 -0.003 0.000 0.291 170 G C -2.171 172.721 174.900 -0.014 0.000 1.370 170 G CA -0.981 44.102 45.100 -0.029 0.000 0.847 170 G HN -0.193 nan 8.290 nan 0.000 0.532 171 P HA -0.266 nan 4.420 nan 0.000 0.222 171 P C 2.245 179.542 177.300 -0.005 0.000 1.147 171 P CA 3.089 66.180 63.100 -0.015 0.000 0.958 171 P CB 0.012 31.702 31.700 -0.017 0.000 0.788 172 S N -0.252 115.444 115.700 -0.005 0.000 2.365 172 S HA -0.255 4.213 4.470 -0.003 0.000 0.221 172 S C 2.135 176.732 174.600 -0.005 0.000 1.037 172 S CA 1.732 59.929 58.200 -0.005 0.000 1.060 172 S CB -1.651 61.544 63.200 -0.008 0.000 0.974 172 S HN 0.249 nan 8.310 nan 0.000 0.427 173 A N 1.681 124.498 122.820 -0.004 0.000 1.933 173 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 173 A C 2.380 179.966 177.584 0.004 0.000 1.175 173 A CA 2.047 54.080 52.037 -0.007 0.000 0.628 173 A CB -1.517 17.474 19.000 -0.015 0.000 0.814 173 A HN 0.530 nan 8.150 nan 0.000 0.444 174 T N 0.145 114.706 114.554 0.012 0.000 2.652 174 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 174 T C 2.232 176.938 174.700 0.009 0.000 1.039 174 T CA 1.724 63.832 62.100 0.014 0.000 1.153 174 T CB -0.485 68.390 68.868 0.011 0.000 0.863 174 T HN 0.479 nan 8.240 nan 0.000 0.428 175 S N 1.200 116.903 115.700 0.005 0.000 2.372 175 S HA -0.232 4.236 4.470 -0.003 0.000 0.227 175 S C 2.184 176.785 174.600 0.002 0.000 1.044 175 S CA 1.768 59.970 58.200 0.004 0.000 1.050 175 S CB -0.393 62.808 63.200 0.002 0.000 0.901 175 S HN 0.670 nan 8.310 nan 0.000 0.447 176 Q N 0.126 119.926 119.800 -0.001 0.000 2.302 176 Q HA 0.074 4.412 4.340 -0.003 0.000 0.202 176 Q C 1.479 177.478 176.000 -0.002 0.000 0.936 176 Q CA 0.947 56.748 55.803 -0.003 0.000 0.886 176 Q CB 0.058 28.791 28.738 -0.008 0.000 0.986 176 Q HN 0.370 nan 8.270 nan 0.000 0.487 177 K N -0.829 119.572 120.400 0.002 0.000 2.287 177 K HA 0.206 4.525 4.320 -0.003 0.000 0.199 177 K C 0.255 176.864 176.600 0.016 0.000 1.061 177 K CA 0.450 56.741 56.287 0.006 0.000 0.976 177 K CB 0.989 33.491 32.500 0.004 0.000 0.898 177 K HN 0.046 nan 8.250 nan 0.000 0.492 178 c N 2.252 120.863 118.600 0.018 0.000 3.273 178 c HA 0.322 4.890 4.570 -0.003 0.000 0.227 178 c C -1.957 172.145 174.090 0.019 0.000 1.409 178 c CA -1.531 54.813 56.329 0.025 0.000 1.516 178 c CB 0.281 42.810 42.510 0.031 0.000 1.853 178 c HN 0.246 nan 8.230 nan 0.000 0.472 179 P HA -0.134 nan 4.420 nan 0.000 0.216 179 P C 1.742 179.049 177.300 0.012 0.000 1.157 179 P CA 1.886 64.993 63.100 0.010 0.000 0.880 179 P CB 0.091 31.795 31.700 0.006 0.000 0.791 180 G N -1.508 107.301 108.800 0.014 0.000 2.586 180 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.215 180 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.215 180 G C 1.039 175.950 174.900 0.018 0.000 1.128 180 G CA 0.604 45.712 45.100 0.015 0.000 0.774 180 G HN 0.369 nan 8.290 nan 0.000 0.543 181 N N -0.285 118.428 118.700 0.021 0.000 2.294 181 N HA 0.326 5.064 4.740 -0.003 0.000 0.186 181 N C 1.019 176.541 175.510 0.019 0.000 1.107 181 N CA 0.057 53.121 53.050 0.023 0.000 0.884 181 N CB 0.518 39.023 38.487 0.030 0.000 1.030 181 N HN 0.248 nan 8.380 nan 0.000 0.482 182 A N 0.763 123.593 122.820 0.015 0.000 2.531 182 A HA 0.018 4.336 4.320 -0.003 0.000 0.236 182 A C 1.222 178.815 177.584 0.015 0.000 1.062 182 A CA -0.173 51.872 52.037 0.013 0.000 0.760 182 A CB 0.161 19.167 19.000 0.010 0.000 0.995 182 A HN 0.237 nan 8.150 nan 0.000 0.501 183 L N 1.685 122.918 121.223 0.017 0.000 2.017 183 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 183 L C 2.276 179.158 176.870 0.018 0.000 1.073 183 L CA 2.603 57.457 54.840 0.023 0.000 0.745 183 L CB -0.755 41.323 42.059 0.032 0.000 0.894 183 L HN 0.865 nan 8.230 nan 0.000 0.432 184 E N -0.324 119.885 120.200 0.015 0.000 2.160 184 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 184 E C 1.425 178.030 176.600 0.008 0.000 0.991 184 E CA 1.364 57.770 56.400 0.011 0.000 0.810 184 E CB -0.350 29.355 29.700 0.009 0.000 0.742 184 E HN 0.416 nan 8.360 nan 0.000 0.466 185 K N -0.167 120.238 120.400 0.008 0.000 2.500 185 K HA 0.252 4.570 4.320 -0.003 0.000 0.206 185 K C 0.574 177.177 176.600 0.006 0.000 1.034 185 K CA 0.366 56.657 56.287 0.006 0.000 1.179 185 K CB 0.557 33.060 32.500 0.006 0.000 0.884 185 K HN 0.261 nan 8.250 nan 0.000 0.493 186 G N 1.163 109.967 108.800 0.008 0.000 2.148 186 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.254 186 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.254 186 G C 0.483 175.389 174.900 0.010 0.000 0.981 186 G CA -0.033 45.072 45.100 0.008 0.000 0.670 186 G HN 0.525 nan 8.290 nan 0.000 0.528 187 G N -1.019 107.788 108.800 0.013 0.000 2.611 187 G HA2 0.477 4.435 3.960 -0.003 0.000 0.273 187 G HA3 0.477 4.435 3.960 -0.003 0.000 0.273 187 G C 0.911 175.824 174.900 0.021 0.000 1.305 187 G CA 0.177 45.286 45.100 0.015 0.000 1.010 187 G HN 0.118 nan 8.290 nan 0.000 0.509 188 K N -0.359 120.056 120.400 0.025 0.000 2.365 188 K HA 0.221 4.539 4.320 -0.003 0.000 0.197 188 K C 1.183 177.804 176.600 0.035 0.000 1.042 188 K CA 0.847 57.155 56.287 0.034 0.000 0.987 188 K CB -0.161 32.363 32.500 0.040 0.000 0.779 188 K HN 1.071 nan 8.250 nan 0.000 0.484 189 G N 0.044 108.859 108.800 0.026 0.000 2.423 189 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.684 189 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.684 189 G C -0.418 174.482 174.900 0.000 0.000 1.309 189 G CA -0.349 44.759 45.100 0.014 0.000 0.950 189 G HN 0.165 nan 8.290 nan 0.000 0.587 190 S N -0.851 114.838 115.700 -0.019 0.000 2.626 190 S HA 0.530 4.999 4.470 -0.003 0.000 0.257 190 S C 1.843 176.407 174.600 -0.059 0.000 1.288 190 S CA 0.144 58.326 58.200 -0.030 0.000 0.980 190 S CB 0.717 63.892 63.200 -0.040 0.000 0.975 190 S HN 0.866 nan 8.310 nan 0.000 0.577 191 I N 1.065 121.590 120.570 -0.075 0.000 2.099 191 I HA -0.228 3.940 4.170 -0.003 0.000 0.239 191 I C 2.806 178.824 176.117 -0.165 0.000 1.066 191 I CA 1.904 63.131 61.300 -0.123 0.000 1.324 191 I CB -1.132 36.767 38.000 -0.169 0.000 1.037 191 I HN 0.759 nan 8.210 nan 0.000 0.401 192 T N 0.317 114.731 114.554 -0.233 0.000 2.665 192 T HA -0.236 4.112 4.350 -0.003 0.000 0.268 192 T C 1.652 176.178 174.700 -0.291 0.000 1.035 192 T CA 1.789 63.676 62.100 -0.356 0.000 1.151 192 T CB -0.483 68.046 68.868 -0.565 0.000 0.862 192 T HN 0.477 nan 8.240 nan 0.000 0.438 193 E N 1.180 121.259 120.200 -0.203 0.000 2.106 193 E HA -0.134 4.214 4.350 -0.003 0.000 0.192 193 E C 2.500 179.056 176.600 -0.074 0.000 0.984 193 E CA 0.830 57.152 56.400 -0.131 0.000 0.806 193 E CB -0.203 29.455 29.700 -0.069 0.000 0.750 193 E HN 0.573 nan 8.360 nan 0.000 0.458 194 Q N 0.417 120.180 119.800 -0.062 0.000 2.119 194 Q HA -0.138 4.200 4.340 -0.003 0.000 0.201 194 Q C 2.328 178.315 176.000 -0.022 0.000 0.972 194 Q CA 0.758 56.550 55.803 -0.019 0.000 0.847 194 Q CB -0.127 28.606 28.738 -0.007 0.000 0.903 194 Q HN 0.236 nan 8.270 nan 0.000 0.433 195 L N 0.521 121.705 121.223 -0.064 0.000 2.046 195 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 195 L C 1.870 178.736 176.870 -0.008 0.000 1.077 195 L CA 1.651 56.466 54.840 -0.042 0.000 0.747 195 L CB -1.059 40.954 42.059 -0.076 0.000 0.896 195 L HN 0.169 nan 8.230 nan 0.000 0.432 196 L N 0.753 121.944 121.223 -0.052 0.000 2.046 196 L HA -0.172 4.167 4.340 -0.003 0.000 0.208 196 L C 2.498 179.428 176.870 0.100 0.000 1.077 196 L CA 1.556 56.378 54.840 -0.031 0.000 0.747 196 L CB -1.419 40.565 42.059 -0.126 0.000 0.896 196 L HN 0.394 nan 8.230 nan 0.000 0.432 197 N N -0.285 118.451 118.700 0.060 0.000 2.106 197 N HA -0.118 4.620 4.740 -0.003 0.000 0.188 197 N C 1.868 177.438 175.510 0.100 0.000 1.029 197 N CA 1.462 54.564 53.050 0.086 0.000 0.848 197 N CB -0.466 38.066 38.487 0.075 0.000 1.007 197 N HN 0.348 nan 8.380 nan 0.000 0.423 198 A N 0.865 123.740 122.820 0.092 0.000 1.948 198 A HA -0.166 4.152 4.320 -0.003 0.000 0.220 198 A C 0.999 178.650 177.584 0.111 0.000 1.177 198 A CA 1.230 53.322 52.037 0.093 0.000 0.636 198 A CB -0.597 18.448 19.000 0.075 0.000 0.815 198 A HN 0.450 nan 8.150 nan 0.000 0.449 199 R N -1.720 118.885 120.500 0.176 0.000 2.992 199 R HA -0.149 4.189 4.340 -0.003 0.000 0.263 199 R C 0.001 176.374 176.300 0.123 0.000 0.902 199 R CA 0.130 56.341 56.100 0.185 0.000 0.667 199 R CB -1.803 28.522 30.300 0.042 0.000 1.504 199 R HN 0.921 nan 8.270 nan 0.000 0.489 200 A N 1.669 124.589 122.820 0.167 0.000 2.351 200 A HA 0.192 4.510 4.320 -0.003 0.000 0.257 200 A C 0.979 178.628 177.584 0.109 0.000 1.087 200 A CA -0.177 51.936 52.037 0.127 0.000 0.798 200 A CB 0.423 19.502 19.000 0.131 0.000 1.033 200 A HN 0.600 nan 8.150 nan 0.000 0.488 201 D N -0.086 120.356 120.400 0.070 0.000 2.097 201 D HA -0.049 4.589 4.640 -0.003 0.000 0.195 201 D C 0.202 176.524 176.300 0.037 0.000 0.989 201 D CA 1.746 55.764 54.000 0.030 0.000 0.827 201 D CB -0.027 40.782 40.800 0.014 0.000 0.966 201 D HN 0.226 nan 8.370 nan 0.000 0.456 202 V N 0.528 120.466 119.914 0.040 0.000 2.577 202 V HA 0.321 4.439 4.120 -0.003 0.000 0.303 202 V C -0.416 175.703 176.094 0.041 0.000 1.042 202 V CA -0.542 61.773 62.300 0.026 0.000 0.872 202 V CB 2.232 34.042 31.823 -0.022 0.000 0.998 202 V HN -0.119 nan 8.190 nan 0.000 0.423 203 T N 6.593 121.167 114.554 0.034 0.000 2.890 203 T HA 0.726 5.075 4.350 -0.003 0.000 0.295 203 T C -0.709 173.976 174.700 -0.025 0.000 0.993 203 T CA -0.314 61.794 62.100 0.014 0.000 0.979 203 T CB 0.858 69.729 68.868 0.005 0.000 0.967 203 T HN 0.389 nan 8.240 nan 0.000 0.441 204 L N 2.362 123.594 121.223 0.015 0.000 2.408 204 L HA 0.954 5.292 4.340 -0.003 0.000 0.268 204 L C 0.492 177.415 176.870 0.090 0.000 0.986 204 L CA -0.675 54.202 54.840 0.062 0.000 0.820 204 L CB 2.295 44.502 42.059 0.248 0.000 1.303 204 L HN 0.885 nan 8.230 nan 0.000 0.411 205 G N 0.670 109.515 108.800 0.075 0.000 2.323 205 G HA2 0.467 4.425 3.960 -0.003 0.000 0.291 205 G HA3 0.467 4.425 3.960 -0.003 0.000 0.291 205 G C -0.911 174.028 174.900 0.065 0.000 1.278 205 G CA -0.057 45.108 45.100 0.108 0.000 0.860 205 G HN 0.817 nan 8.290 nan 0.000 0.504 206 G N -2.026 106.814 108.800 0.067 0.000 2.574 206 G HA2 0.609 4.567 3.960 -0.003 0.000 0.248 206 G HA3 0.609 4.567 3.960 -0.003 0.000 0.248 206 G C 1.167 176.082 174.900 0.026 0.000 1.422 206 G CA 0.740 45.870 45.100 0.051 0.000 1.051 206 G HN 2.405 nan 8.290 nan 0.000 0.560 207 G N -2.231 106.602 108.800 0.056 0.000 2.131 207 G HA2 0.116 4.075 3.960 -0.003 0.000 0.223 207 G HA3 0.116 4.075 3.960 -0.003 0.000 0.223 207 G C 1.211 176.207 174.900 0.160 0.000 0.990 207 G CA 1.108 46.266 45.100 0.096 0.000 0.671 207 G HN 1.558 nan 8.290 nan 0.000 0.521 208 A N 0.148 123.019 122.820 0.085 0.000 1.940 208 A HA 0.012 4.330 4.320 -0.003 0.000 0.219 208 A C 2.312 179.994 177.584 0.163 0.000 1.176 208 A CA 2.384 54.470 52.037 0.082 0.000 0.631 208 A CB -0.382 18.600 19.000 -0.030 0.000 0.814 208 A HN 0.439 nan 8.150 nan 0.000 0.446 209 K N -0.563 119.907 120.400 0.116 0.000 2.044 209 K HA -0.228 4.090 4.320 -0.003 0.000 0.224 209 K C 1.927 178.588 176.600 0.102 0.000 1.056 209 K CA 2.441 58.785 56.287 0.096 0.000 0.962 209 K CB -1.040 31.512 32.500 0.086 0.000 0.730 209 K HN 0.490 nan 8.250 nan 0.000 0.453 210 T N 0.514 115.133 114.554 0.109 0.000 2.929 210 T HA -0.097 4.251 4.350 -0.003 0.000 0.271 210 T C 1.504 176.178 174.700 -0.042 0.000 1.085 210 T CA 0.938 63.056 62.100 0.031 0.000 1.125 210 T CB -0.262 68.610 68.868 0.007 0.000 0.874 210 T HN 0.163 nan 8.240 nan 0.000 0.494 211 F N 1.147 121.072 119.950 -0.042 0.000 2.699 211 F HA 0.213 4.739 4.527 -0.003 0.000 0.298 211 F C 2.229 178.000 175.800 -0.049 0.000 1.154 211 F CA 0.064 58.023 58.000 -0.068 0.000 1.457 211 F CB -0.185 38.754 39.000 -0.101 0.000 1.106 211 F HN 0.136 nan 8.300 nan 0.000 0.585 212 A N -0.954 121.929 122.820 0.106 0.000 2.218 212 A HA 0.025 4.343 4.320 -0.003 0.000 0.209 212 A C 0.870 178.471 177.584 0.028 0.000 1.168 212 A CA 0.060 52.133 52.037 0.061 0.000 0.804 212 A CB -0.433 18.596 19.000 0.050 0.000 0.834 212 A HN 0.219 nan 8.150 nan 0.000 0.482 213 E N -0.119 120.083 120.200 0.003 0.000 2.390 213 E HA 0.328 4.676 4.350 -0.003 0.000 0.261 213 E C -0.024 176.570 176.600 -0.009 0.000 1.076 213 E CA 0.201 56.593 56.400 -0.013 0.000 0.905 213 E CB 0.637 30.311 29.700 -0.043 0.000 0.984 213 E HN 0.136 nan 8.360 nan 0.000 0.427 214 T N 1.778 116.333 114.554 0.002 0.000 2.824 214 T HA 0.605 4.954 4.350 -0.003 0.000 0.280 214 T C -0.650 174.061 174.700 0.017 0.000 0.995 214 T CA -0.516 61.594 62.100 0.017 0.000 1.009 214 T CB 0.639 69.522 68.868 0.025 0.000 0.955 214 T HN 0.530 nan 8.240 nan 0.000 0.452 215 A N 3.255 126.097 122.820 0.037 0.000 2.462 215 A HA 0.397 4.715 4.320 -0.003 0.000 0.243 215 A C 1.608 179.219 177.584 0.045 0.000 1.076 215 A CA 0.242 52.307 52.037 0.047 0.000 0.773 215 A CB 0.012 19.070 19.000 0.097 0.000 1.010 215 A HN 1.041 nan 8.150 nan 0.000 0.493 216 T N -0.940 113.635 114.554 0.034 0.000 3.067 216 T HA 0.498 4.846 4.350 -0.003 0.000 0.257 216 T C 0.618 175.336 174.700 0.030 0.000 1.105 216 T CA 0.929 63.046 62.100 0.027 0.000 1.104 216 T CB -0.225 68.653 68.868 0.017 0.000 0.925 216 T HN 1.792 nan 8.240 nan 0.000 0.498 217 A N -0.620 122.225 122.820 0.043 0.000 2.506 217 A HA 0.785 5.103 4.320 -0.003 0.000 0.305 217 A C 0.350 177.969 177.584 0.058 0.000 1.166 217 A CA -0.235 51.825 52.037 0.037 0.000 0.638 217 A CB 0.492 19.507 19.000 0.025 0.000 1.336 217 A HN 1.523 nan 8.150 nan 0.000 0.493 218 G N -0.954 107.865 108.800 0.031 0.000 2.782 218 G HA2 0.014 3.972 3.960 -0.003 0.000 0.228 218 G HA3 0.014 3.972 3.960 -0.003 0.000 0.228 218 G C 0.052 174.919 174.900 -0.053 0.000 1.372 218 G CA 0.302 45.416 45.100 0.022 0.000 0.862 218 G HN 0.994 nan 8.290 nan 0.000 0.547 219 E N -0.261 119.812 120.200 -0.211 0.000 2.501 219 E HA -0.032 4.316 4.350 -0.003 0.000 0.203 219 E C 1.000 177.190 176.600 -0.683 0.000 1.072 219 E CA 1.262 57.325 56.400 -0.562 0.000 0.885 219 E CB -0.077 29.030 29.700 -0.988 0.000 0.813 219 E HN 0.573 nan 8.360 nan 0.000 0.556 220 W N 0.872 122.179 121.300 0.012 0.000 1.948 220 W HA 0.135 4.795 4.660 -0.001 0.000 0.300 220 W C 0.564 177.088 176.519 0.008 0.000 0.890 220 W CA -0.724 56.629 57.345 0.014 0.000 1.799 220 W CB -0.274 29.198 29.460 0.020 0.000 1.073 220 W HN 0.029 nan 8.180 nan 0.000 0.499 221 Q N 0.352 120.240 119.800 0.147 0.000 2.469 221 Q HA 0.238 4.576 4.340 -0.003 0.000 0.279 221 Q C 1.572 177.624 176.000 0.088 0.000 1.097 221 Q CA 2.534 58.395 55.803 0.095 0.000 0.951 221 Q CB 0.654 29.419 28.738 0.046 0.000 1.297 221 Q HN 0.320 nan 8.270 nan 0.000 0.465 222 G N 1.481 110.320 108.800 0.066 0.000 2.382 222 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.259 222 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.259 222 G C 0.114 175.053 174.900 0.065 0.000 1.009 222 G CA 0.875 46.007 45.100 0.053 0.000 0.625 222 G HN 0.666 nan 8.290 nan 0.000 0.541 223 K N 1.586 122.044 120.400 0.097 0.000 2.118 223 K HA 0.599 4.917 4.320 -0.003 0.000 0.264 223 K C 1.104 177.750 176.600 0.077 0.000 1.000 223 K CA 0.347 56.696 56.287 0.104 0.000 0.929 223 K CB 0.737 33.343 32.500 0.177 0.000 1.021 223 K HN 0.356 nan 8.250 nan 0.000 0.463 224 T N 0.311 114.898 114.554 0.055 0.000 2.882 224 T HA 0.134 4.482 4.350 -0.003 0.000 0.287 224 T C 1.206 175.916 174.700 0.016 0.000 1.014 224 T CA -0.696 61.424 62.100 0.034 0.000 1.049 224 T CB 0.522 69.413 68.868 0.040 0.000 1.001 224 T HN 0.254 nan 8.240 nan 0.000 0.525 225 L N 0.639 121.859 121.223 -0.005 0.000 2.042 225 L HA 0.024 4.362 4.340 -0.003 0.000 0.210 225 L C 2.894 179.831 176.870 0.112 0.000 1.076 225 L CA 1.652 56.464 54.840 -0.046 0.000 0.749 225 L CB -1.361 40.549 42.059 -0.248 0.000 0.893 225 L HN 0.809 nan 8.230 nan 0.000 0.432 226 R N -0.273 120.345 120.500 0.196 0.000 2.081 226 R HA -0.160 4.178 4.340 -0.003 0.000 0.235 226 R C 2.148 178.459 176.300 0.018 0.000 1.131 226 R CA 1.466 57.640 56.100 0.124 0.000 0.960 226 R CB -0.010 30.323 30.300 0.056 0.000 0.856 226 R HN 0.461 nan 8.270 nan 0.000 0.436 227 E N -0.014 120.197 120.200 0.018 0.000 2.077 227 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 227 E C 1.878 178.453 176.600 -0.041 0.000 0.989 227 E CA 1.337 57.743 56.400 0.010 0.000 0.800 227 E CB -0.036 29.689 29.700 0.041 0.000 0.746 227 E HN 0.452 nan 8.360 nan 0.000 0.452 228 E N 0.928 121.057 120.200 -0.118 0.000 2.077 228 E HA -0.227 4.122 4.350 -0.003 0.000 0.193 228 E C 2.051 178.436 176.600 -0.358 0.000 0.989 228 E CA 1.079 57.229 56.400 -0.416 0.000 0.800 228 E CB -0.083 29.317 29.700 -0.500 0.000 0.746 228 E HN 0.215 nan 8.360 nan 0.000 0.452 229 A N 1.385 124.108 122.820 -0.162 0.000 1.883 229 A HA -0.270 4.048 4.320 -0.003 0.000 0.217 229 A C 1.986 179.604 177.584 0.057 0.000 1.186 229 A CA 1.943 53.946 52.037 -0.057 0.000 0.624 229 A CB -0.651 18.275 19.000 -0.123 0.000 0.822 229 A HN 0.425 nan 8.150 nan 0.000 0.444 230 E N -0.221 119.979 120.200 -0.000 0.000 2.072 230 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 230 E C 2.277 178.897 176.600 0.034 0.000 0.985 230 E CA 0.936 57.350 56.400 0.024 0.000 0.801 230 E CB -0.362 29.343 29.700 0.009 0.000 0.750 230 E HN 0.608 nan 8.360 nan 0.000 0.452 231 A N 1.718 124.548 122.820 0.017 0.000 2.019 231 A HA -0.170 4.149 4.320 -0.003 0.000 0.219 231 A C 1.995 179.636 177.584 0.096 0.000 1.164 231 A CA 1.124 53.215 52.037 0.091 0.000 0.644 231 A CB -0.351 18.753 19.000 0.175 0.000 0.805 231 A HN 0.104 nan 8.150 nan 0.000 0.449 232 R N -1.845 118.655 120.500 0.000 0.000 2.300 232 R HA 0.256 4.594 4.340 -0.003 0.000 0.199 232 R C 1.225 177.517 176.300 -0.014 0.000 0.920 232 R CA 0.570 56.678 56.100 0.014 0.000 1.046 232 R CB 0.117 30.372 30.300 -0.074 0.000 0.984 232 R HN 0.654 nan 8.270 nan 0.000 0.493 233 G N 0.148 108.952 108.800 0.006 0.000 2.184 233 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.206 233 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.206 233 G C -0.170 174.687 174.900 -0.071 0.000 0.995 233 G CA -0.581 44.493 45.100 -0.043 0.000 0.651 233 G HN 0.215 nan 8.290 nan 0.000 0.511 234 Y N 1.572 121.838 120.300 -0.056 0.000 2.578 234 Y HA 0.355 4.903 4.550 -0.003 0.000 0.339 234 Y C 1.401 177.260 175.900 -0.068 0.000 1.231 234 Y CA 0.701 58.762 58.100 -0.066 0.000 1.461 234 Y CB 0.484 38.892 38.460 -0.087 0.000 1.323 234 Y HN 0.325 nan 8.280 nan 0.000 0.590 235 Q N 3.659 123.511 119.800 0.087 0.000 2.368 235 Q HA 0.436 4.775 4.340 -0.003 0.000 0.256 235 Q C -1.131 174.867 176.000 -0.003 0.000 0.980 235 Q CA -0.370 55.447 55.803 0.023 0.000 0.887 235 Q CB 1.026 29.764 28.738 0.001 0.000 1.221 235 Q HN 0.501 nan 8.270 nan 0.000 0.458 236 L N 2.904 124.101 121.223 -0.043 0.000 2.357 236 L HA 0.659 4.997 4.340 -0.003 0.000 0.273 236 L C -0.025 176.781 176.870 -0.106 0.000 1.080 236 L CA -1.071 53.697 54.840 -0.119 0.000 0.803 236 L CB 1.276 43.242 42.059 -0.156 0.000 1.174 236 L HN 0.463 nan 8.230 nan 0.000 0.443 237 V N -0.974 118.843 119.914 -0.161 0.000 2.851 237 V HA 0.551 4.669 4.120 -0.003 0.000 0.307 237 V C -0.056 175.911 176.094 -0.211 0.000 1.129 237 V CA -0.278 61.958 62.300 -0.107 0.000 0.932 237 V CB 1.761 33.575 31.823 -0.014 0.000 1.024 237 V HN 0.794 nan 8.190 nan 0.000 0.426 238 S N 0.471 116.128 115.700 -0.071 0.000 2.900 238 S HA 0.463 4.931 4.470 -0.003 0.000 0.253 238 S C -0.163 174.560 174.600 0.205 0.000 1.029 238 S CA 0.293 58.459 58.200 -0.056 0.000 1.096 238 S CB -0.358 62.793 63.200 -0.081 0.000 1.067 238 S HN 1.343 nan 8.310 nan 0.000 0.610 239 D N -0.513 120.063 120.400 0.294 0.000 2.643 239 D HA 0.694 5.332 4.640 -0.003 0.000 0.283 239 D C 0.819 177.225 176.300 0.177 0.000 1.242 239 D CA -0.344 53.797 54.000 0.234 0.000 0.863 239 D CB 0.858 41.719 40.800 0.101 0.000 1.382 239 D HN -0.033 nan 8.370 nan 0.000 0.444 240 A N 0.210 123.033 122.820 0.004 0.000 1.929 240 A HA 0.258 4.576 4.320 -0.003 0.000 0.216 240 A C 2.129 179.705 177.584 -0.014 0.000 1.176 240 A CA 2.157 54.151 52.037 -0.073 0.000 0.628 240 A CB -1.269 17.655 19.000 -0.126 0.000 0.816 240 A HN 0.756 nan 8.150 nan 0.000 0.444 241 A N 0.688 123.511 122.820 0.005 0.000 1.851 241 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 241 A C 2.497 180.093 177.584 0.019 0.000 1.195 241 A CA 2.662 54.703 52.037 0.007 0.000 0.622 241 A CB -1.205 17.800 19.000 0.009 0.000 0.831 241 A HN 0.902 nan 8.150 nan 0.000 0.444 242 S N -0.224 115.500 115.700 0.038 0.000 2.419 242 S HA -0.133 4.335 4.470 -0.003 0.000 0.233 242 S C 1.774 176.407 174.600 0.055 0.000 1.016 242 S CA 1.360 59.585 58.200 0.041 0.000 0.974 242 S CB -0.605 62.618 63.200 0.039 0.000 0.786 242 S HN 0.508 nan 8.310 nan 0.000 0.492 243 L N 2.697 123.973 121.223 0.088 0.000 2.027 243 L HA 0.063 4.401 4.340 -0.003 0.000 0.206 243 L C 2.005 178.895 176.870 0.033 0.000 1.074 243 L CA 2.088 56.985 54.840 0.096 0.000 0.745 243 L CB -1.212 40.930 42.059 0.139 0.000 0.898 243 L HN 0.275 nan 8.230 nan 0.000 0.433 244 N N -0.776 117.929 118.700 0.009 0.000 2.309 244 N HA -0.189 4.550 4.740 -0.003 0.000 0.182 244 N C 1.886 177.394 175.510 -0.003 0.000 1.018 244 N CA 1.180 54.225 53.050 -0.007 0.000 0.876 244 N CB -0.157 38.320 38.487 -0.018 0.000 0.972 244 N HN 0.632 nan 8.380 nan 0.000 0.434 245 S N -1.089 114.614 115.700 0.004 0.000 2.481 245 S HA 0.027 4.495 4.470 -0.003 0.000 0.231 245 S C 0.621 175.221 174.600 -0.000 0.000 0.996 245 S CA -0.107 58.094 58.200 0.002 0.000 0.942 245 S CB -0.429 62.774 63.200 0.004 0.000 0.768 245 S HN -0.011 nan 8.310 nan 0.000 0.520 246 V N 3.345 123.260 119.914 0.002 0.000 2.585 246 V HA 0.203 4.321 4.120 -0.003 0.000 0.296 246 V C 1.531 177.619 176.094 -0.011 0.000 1.035 246 V CA 0.702 63.001 62.300 -0.003 0.000 1.084 246 V CB 0.701 32.526 31.823 0.003 0.000 0.953 246 V HN 0.703 nan 8.190 nan 0.000 0.483 247 T N 1.021 115.568 114.554 -0.013 0.000 2.955 247 T HA 0.292 4.640 4.350 -0.003 0.000 0.251 247 T C 0.310 174.998 174.700 -0.020 0.000 1.002 247 T CA -0.226 61.865 62.100 -0.015 0.000 0.970 247 T CB 0.451 69.313 68.868 -0.010 0.000 1.091 247 T HN 0.556 nan 8.240 nan 0.000 0.495 248 E N 0.754 120.942 120.200 -0.020 0.000 2.277 248 E HA 0.802 5.150 4.350 -0.003 0.000 0.266 248 E C -1.240 175.343 176.600 -0.029 0.000 0.901 248 E CA -0.688 55.698 56.400 -0.023 0.000 0.782 248 E CB 2.188 31.877 29.700 -0.020 0.000 1.228 248 E HN 0.404 nan 8.360 nan 0.000 0.424 249 A N 3.116 125.916 122.820 -0.034 0.000 2.541 249 A HA 0.513 4.831 4.320 -0.003 0.000 0.285 249 A C -1.197 176.365 177.584 -0.037 0.000 1.058 249 A CA -0.821 51.194 52.037 -0.037 0.000 0.886 249 A CB 0.145 19.120 19.000 -0.042 0.000 1.411 249 A HN 0.699 nan 8.150 nan 0.000 0.403 250 N N 1.068 119.743 118.700 -0.041 0.000 3.344 250 N HA 0.238 4.976 4.740 -0.003 0.000 0.296 250 N C -0.219 175.255 175.510 -0.060 0.000 1.571 250 N CA -0.831 52.197 53.050 -0.037 0.000 0.844 250 N CB 0.425 38.896 38.487 -0.025 0.000 1.718 250 N HN 0.215 nan 8.380 nan 0.000 0.589 251 Q N -0.187 119.585 119.800 -0.047 0.000 2.135 251 Q HA -0.052 4.287 4.340 -0.003 0.000 0.204 251 Q C 0.101 176.043 176.000 -0.097 0.000 0.981 251 Q CA 1.681 57.446 55.803 -0.063 0.000 0.856 251 Q CB -0.074 28.646 28.738 -0.030 0.000 0.902 251 Q HN 0.488 nan 8.270 nan 0.000 0.425 252 Q N -0.061 119.692 119.800 -0.079 0.000 2.715 252 Q HA 0.235 4.573 4.340 -0.003 0.000 0.399 252 Q C -0.591 175.354 176.000 -0.093 0.000 1.017 252 Q CA -0.000 55.751 55.803 -0.087 0.000 1.077 252 Q CB 0.594 29.301 28.738 -0.051 0.000 1.350 252 Q HN 0.165 nan 8.270 nan 0.000 0.421 253 K N 0.612 120.931 120.400 -0.135 0.000 3.009 253 K HA 0.032 4.350 4.320 -0.003 0.000 0.119 253 K C -2.853 173.675 176.600 -0.121 0.000 1.481 253 K CA -0.265 55.953 56.287 -0.114 0.000 0.672 253 K CB 0.544 33.006 32.500 -0.063 0.000 1.482 253 K HN 0.166 nan 8.250 nan 0.000 0.380 254 P HA -0.019 nan 4.420 nan 0.000 0.267 254 P C -0.174 177.134 177.300 0.014 0.000 1.200 254 P CA -0.085 62.927 63.100 -0.148 0.000 0.772 254 P CB 0.950 32.408 31.700 -0.403 0.000 0.855 255 L N 3.733 124.993 121.223 0.062 0.000 2.312 255 L HA 0.416 4.754 4.340 -0.003 0.000 0.281 255 L C -0.415 176.506 176.870 0.085 0.000 1.070 255 L CA -0.950 53.925 54.840 0.059 0.000 0.805 255 L CB 0.917 42.984 42.059 0.015 0.000 1.174 255 L HN 0.258 nan 8.230 nan 0.000 0.434 256 L N 4.992 126.214 121.223 -0.001 0.000 2.471 256 L HA 0.595 4.933 4.340 -0.003 0.000 0.263 256 L C -0.484 176.202 176.870 -0.306 0.000 0.985 256 L CA -0.003 54.743 54.840 -0.156 0.000 0.868 256 L CB 1.480 43.380 42.059 -0.265 0.000 1.203 256 L HN 0.502 nan 8.230 nan 0.000 0.429 257 G N 5.451 114.014 108.800 -0.394 0.000 2.335 257 G HA2 0.588 4.547 3.960 -0.003 0.000 0.314 257 G HA3 0.588 4.547 3.960 -0.003 0.000 0.314 257 G C -1.086 173.189 174.900 -1.042 0.000 1.129 257 G CA -0.449 44.153 45.100 -0.830 0.000 0.912 257 G HN 0.540 nan 8.290 nan 0.000 0.443 258 L N 3.026 123.682 121.223 -0.944 0.000 2.337 258 L HA 0.329 4.667 4.340 -0.003 0.000 0.269 258 L C -0.062 176.518 176.870 -0.484 0.000 1.018 258 L CA -0.659 53.811 54.840 -0.616 0.000 0.876 258 L CB 0.959 42.715 42.059 -0.504 0.000 1.236 258 L HN 0.547 nan 8.230 nan 0.000 0.436 259 F N 1.402 121.311 119.950 -0.068 0.000 2.765 259 F HA 0.485 5.011 4.527 -0.003 0.000 0.302 259 F C 1.139 176.921 175.800 -0.029 0.000 1.111 259 F CA -0.249 57.723 58.000 -0.046 0.000 1.359 259 F CB 0.145 39.121 39.000 -0.040 0.000 1.097 259 F HN 0.451 nan 8.300 nan 0.000 0.577 260 A N -0.736 122.136 122.820 0.086 0.000 2.586 260 A HA 0.430 4.748 4.320 -0.003 0.000 0.291 260 A C -0.025 177.582 177.584 0.038 0.000 1.062 260 A CA -0.655 51.422 52.037 0.066 0.000 0.666 260 A CB 0.329 19.379 19.000 0.083 0.000 1.281 260 A HN -0.087 nan 8.150 nan 0.000 0.421 261 D N 0.232 120.657 120.400 0.042 0.000 2.097 261 D HA 0.103 4.741 4.640 -0.003 0.000 0.197 261 D C 1.452 177.792 176.300 0.066 0.000 0.984 261 D CA 2.492 56.520 54.000 0.047 0.000 0.826 261 D CB 0.028 40.853 40.800 0.041 0.000 0.973 261 D HN 0.710 nan 8.370 nan 0.000 0.460 262 G N -0.622 108.217 108.800 0.065 0.000 3.414 262 G HA2 0.214 4.172 3.960 -0.003 0.000 0.196 262 G HA3 0.214 4.172 3.960 -0.003 0.000 0.196 262 G C -0.321 174.624 174.900 0.076 0.000 1.486 262 G CA -0.501 44.647 45.100 0.080 0.000 0.811 262 G HN 0.138 nan 8.290 nan 0.000 0.704 263 N N 0.480 119.223 118.700 0.072 0.000 2.525 263 N HA 0.390 5.128 4.740 -0.003 0.000 0.271 263 N C 0.300 175.846 175.510 0.059 0.000 1.194 263 N CA -0.102 52.987 53.050 0.066 0.000 0.964 263 N CB 1.035 39.560 38.487 0.064 0.000 1.126 263 N HN 0.281 nan 8.380 nan 0.000 0.452 264 M N 1.359 120.996 119.600 0.060 0.000 2.207 264 M HA 0.194 4.672 4.480 -0.003 0.000 0.311 264 M C -2.027 174.292 176.300 0.032 0.000 1.127 264 M CA -1.295 54.037 55.300 0.053 0.000 1.181 264 M CB -0.205 32.428 32.600 0.055 0.000 1.409 264 M HN 0.266 nan 8.290 nan 0.000 0.461 265 P HA 0.135 nan 4.420 nan 0.000 0.271 265 P C -0.907 176.397 177.300 0.008 0.000 1.216 265 P CA -0.559 62.553 63.100 0.019 0.000 0.776 265 P CB 0.235 31.947 31.700 0.020 0.000 0.881 266 V N 1.354 121.275 119.914 0.012 0.000 2.649 266 V HA 0.302 4.420 4.120 -0.003 0.000 0.292 266 V C 1.710 177.816 176.094 0.020 0.000 1.055 266 V CA -0.386 61.913 62.300 -0.002 0.000 1.023 266 V CB 0.753 32.578 31.823 0.004 0.000 0.992 266 V HN 0.475 nan 8.190 nan 0.000 0.480 267 R N 2.188 122.679 120.500 -0.015 0.000 2.070 267 R HA -0.010 4.328 4.340 -0.003 0.000 0.233 267 R C 0.014 176.480 176.300 0.277 0.000 1.137 267 R CA 1.496 57.618 56.100 0.038 0.000 0.945 267 R CB 0.104 30.296 30.300 -0.181 0.000 0.845 267 R HN 0.751 nan 8.270 nan 0.000 0.430 268 W N -0.352 120.940 121.300 -0.013 0.000 2.689 268 W HA 0.423 5.082 4.660 -0.003 0.000 0.340 268 W C -0.821 175.685 176.519 -0.022 0.000 1.060 268 W CA -1.065 56.271 57.345 -0.015 0.000 1.218 268 W CB 0.795 30.239 29.460 -0.027 0.000 1.410 268 W HN -0.105 nan 8.180 nan 0.000 0.528 269 L N 1.266 122.609 121.223 0.200 0.000 2.303 269 L HA 0.973 5.311 4.340 -0.003 0.000 0.266 269 L C 0.523 177.432 176.870 0.064 0.000 1.011 269 L CA -0.774 54.125 54.840 0.099 0.000 0.818 269 L CB 1.450 43.544 42.059 0.059 0.000 1.326 269 L HN 0.546 nan 8.230 nan 0.000 0.435 270 G N 0.097 108.921 108.800 0.040 0.000 2.466 270 G HA2 0.579 4.537 3.960 -0.003 0.000 0.291 270 G HA3 0.579 4.537 3.960 -0.003 0.000 0.291 270 G C -3.179 171.730 174.900 0.015 0.000 1.460 270 G CA -0.652 44.460 45.100 0.020 0.000 0.791 270 G HN 0.365 nan 8.290 nan 0.000 0.505 271 P HA 0.263 nan 4.420 nan 0.000 0.272 271 P C -0.278 177.024 177.300 0.002 0.000 1.230 271 P CA -0.409 62.696 63.100 0.009 0.000 0.788 271 P CB 1.002 32.711 31.700 0.014 0.000 0.949 272 K N 1.114 121.509 120.400 -0.008 0.000 2.258 272 K HA 0.426 4.745 4.320 -0.003 0.000 0.264 272 K C -0.049 176.543 176.600 -0.014 0.000 1.007 272 K CA -0.578 55.688 56.287 -0.034 0.000 0.941 272 K CB 0.392 32.869 32.500 -0.038 0.000 0.966 272 K HN 0.541 nan 8.250 nan 0.000 0.480 273 A N 1.815 124.614 122.820 -0.034 0.000 2.425 273 A HA 0.298 4.616 4.320 -0.003 0.000 0.242 273 A C -0.008 177.602 177.584 0.044 0.000 1.077 273 A CA 0.151 52.209 52.037 0.035 0.000 0.781 273 A CB 0.178 19.230 19.000 0.086 0.000 1.020 273 A HN 0.882 nan 8.150 nan 0.000 0.494 274 T N -1.768 112.832 114.554 0.077 0.000 2.838 274 T HA 0.483 4.831 4.350 -0.003 0.000 0.292 274 T C -0.631 174.143 174.700 0.124 0.000 1.113 274 T CA -0.539 61.615 62.100 0.091 0.000 1.008 274 T CB 0.640 69.552 68.868 0.072 0.000 1.259 274 T HN 0.732 nan 8.240 nan 0.000 0.520 275 Y N 2.407 122.712 120.300 0.009 0.000 2.677 275 Y HA 0.229 4.778 4.550 -0.003 0.000 0.335 275 Y C 0.811 176.713 175.900 0.003 0.000 1.162 275 Y CA 0.619 58.693 58.100 -0.043 0.000 1.483 275 Y CB -0.818 37.570 38.460 -0.121 0.000 1.209 275 Y HN 0.911 nan 8.280 nan 0.000 0.528 276 H N 2.199 120.949 119.070 -0.533 0.000 2.862 276 H HA -0.170 4.384 4.556 -0.003 0.000 0.290 276 H C 1.414 176.639 175.328 -0.172 0.000 1.211 276 H CA 0.502 56.289 56.048 -0.435 0.000 1.140 276 H CB -1.438 27.988 29.762 -0.559 0.000 1.341 276 H HN 0.886 nan 8.280 nan 0.000 0.392 277 G N 0.415 109.231 108.800 0.026 0.000 2.471 277 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.219 277 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.219 277 G C 1.653 176.572 174.900 0.032 0.000 1.125 277 G CA 0.668 45.792 45.100 0.039 0.000 0.775 277 G HN 0.643 nan 8.290 nan 0.000 0.548 278 N N 0.645 119.359 118.700 0.023 0.000 2.376 278 N HA 0.027 4.765 4.740 -0.003 0.000 0.177 278 N C 1.944 177.448 175.510 -0.009 0.000 1.024 278 N CA 0.495 53.553 53.050 0.013 0.000 0.893 278 N CB -0.159 38.336 38.487 0.013 0.000 0.980 278 N HN 0.391 nan 8.380 nan 0.000 0.439 279 I N 0.617 121.169 120.570 -0.029 0.000 2.628 279 I HA -0.044 4.124 4.170 -0.003 0.000 0.255 279 I C 0.986 177.091 176.117 -0.020 0.000 1.119 279 I CA 0.843 62.112 61.300 -0.051 0.000 1.448 279 I CB -0.093 37.829 38.000 -0.130 0.000 1.133 279 I HN -0.114 nan 8.210 nan 0.000 0.438 280 D N 1.138 121.539 120.400 0.001 0.000 2.289 280 D HA 0.048 4.686 4.640 -0.003 0.000 0.207 280 D C 0.290 176.602 176.300 0.019 0.000 0.966 280 D CA 0.925 54.936 54.000 0.017 0.000 0.868 280 D CB 0.278 41.100 40.800 0.037 0.000 0.943 280 D HN 0.316 nan 8.370 nan 0.000 0.514 281 K N -0.075 120.336 120.400 0.019 0.000 2.480 281 K HA 0.523 4.841 4.320 -0.003 0.000 0.258 281 K C -2.703 173.908 176.600 0.018 0.000 0.990 281 K CA -1.825 54.474 56.287 0.020 0.000 0.857 281 K CB 1.599 34.115 32.500 0.027 0.000 1.384 281 K HN -0.264 nan 8.250 nan 0.000 0.446 282 P HA 0.065 nan 4.420 nan 0.000 0.272 282 P C -0.954 176.360 177.300 0.024 0.000 1.230 282 P CA -0.403 62.707 63.100 0.017 0.000 0.788 282 P CB 0.430 32.138 31.700 0.013 0.000 0.949 283 A N 1.655 124.490 122.820 0.025 0.000 2.483 283 A HA 0.289 4.608 4.320 -0.003 0.000 0.238 283 A C 0.014 177.623 177.584 0.042 0.000 1.070 283 A CA -0.130 51.930 52.037 0.039 0.000 0.770 283 A CB -0.179 18.843 19.000 0.037 0.000 1.008 283 A HN 0.372 nan 8.150 nan 0.000 0.497 284 V N 1.746 121.696 119.914 0.059 0.000 2.539 284 V HA 0.504 4.622 4.120 -0.003 0.000 0.292 284 V C 0.422 176.572 176.094 0.092 0.000 1.045 284 V CA -0.220 62.114 62.300 0.058 0.000 0.945 284 V CB 1.743 33.596 31.823 0.051 0.000 0.993 284 V HN 0.937 nan 8.190 nan 0.000 0.464 285 T N 2.991 117.581 114.554 0.060 0.000 2.812 285 T HA 0.317 4.666 4.350 -0.003 0.000 0.282 285 T C -0.220 174.479 174.700 -0.003 0.000 0.990 285 T CA -0.311 61.833 62.100 0.072 0.000 0.960 285 T CB 0.870 69.742 68.868 0.007 0.000 0.948 285 T HN 0.754 nan 8.240 nan 0.000 0.438 286 c N 3.271 121.845 118.600 -0.044 0.000 2.652 286 c HA 0.495 5.063 4.570 -0.003 0.000 0.412 286 c C 1.172 175.085 174.090 -0.295 0.000 1.294 286 c CA -0.542 55.670 56.329 -0.195 0.000 2.127 286 c CB -0.345 41.963 42.510 -0.336 0.000 2.691 286 c HN 0.820 nan 8.230 nan 0.000 0.615 287 T N 4.261 118.694 114.554 -0.202 0.000 2.797 287 T HA 0.410 4.758 4.350 -0.003 0.000 0.279 287 T C -2.611 172.006 174.700 -0.138 0.000 0.991 287 T CA -0.757 61.245 62.100 -0.163 0.000 0.979 287 T CB 1.325 70.157 68.868 -0.060 0.000 0.943 287 T HN 0.442 nan 8.240 nan 0.000 0.444 288 P HA 0.111 nan 4.420 nan 0.000 0.271 288 P C -0.202 177.138 177.300 0.067 0.000 1.220 288 P CA -0.413 62.705 63.100 0.030 0.000 0.768 288 P CB 0.203 31.918 31.700 0.025 0.000 0.848 289 N N 4.425 123.201 118.700 0.126 0.000 2.434 289 N HA 0.010 4.748 4.740 -0.003 0.000 0.268 289 N C -1.360 174.184 175.510 0.057 0.000 1.256 289 N CA -1.277 51.823 53.050 0.083 0.000 0.914 289 N CB 0.409 38.953 38.487 0.094 0.000 1.088 289 N HN 0.236 nan 8.380 nan 0.000 0.478 290 P HA -0.055 nan 4.420 nan 0.000 0.233 290 P C -0.116 177.198 177.300 0.023 0.000 1.167 290 P CA 1.043 64.159 63.100 0.026 0.000 0.770 290 P CB 0.309 32.019 31.700 0.017 0.000 0.837 291 Q N -0.513 119.303 119.800 0.027 0.000 2.201 291 Q HA 0.147 4.485 4.340 -0.003 0.000 0.236 291 Q C 1.533 177.546 176.000 0.022 0.000 0.857 291 Q CA -0.226 55.590 55.803 0.022 0.000 1.025 291 Q CB 0.148 28.899 28.738 0.022 0.000 1.124 291 Q HN 0.303 nan 8.270 nan 0.000 0.473 292 R N -0.629 119.885 120.500 0.023 0.000 2.280 292 R HA 0.146 4.485 4.340 -0.003 0.000 0.195 292 R C -0.069 176.231 176.300 0.000 0.000 0.935 292 R CA -0.029 56.080 56.100 0.016 0.000 1.033 292 R CB 0.006 30.322 30.300 0.027 0.000 0.964 292 R HN 0.054 nan 8.270 nan 0.000 0.489 293 N N 0.864 119.564 118.700 0.001 0.000 5.327 293 N HA -0.187 4.552 4.740 -0.003 0.000 0.365 293 N C -0.927 174.570 175.510 -0.021 0.000 1.191 293 N CA 1.329 54.374 53.050 -0.008 0.000 2.668 293 N CB -0.407 38.076 38.487 -0.008 0.000 0.533 293 N HN 0.251 nan 8.380 nan 0.000 0.758 294 D N -0.568 119.821 120.400 -0.020 0.000 2.360 294 D HA 0.080 4.718 4.640 -0.003 0.000 0.210 294 D C 1.553 177.832 176.300 -0.036 0.000 1.047 294 D CA 0.877 54.861 54.000 -0.027 0.000 0.854 294 D CB 0.218 41.008 40.800 -0.016 0.000 0.936 294 D HN 0.490 nan 8.370 nan 0.000 0.514 295 S N -1.152 114.530 115.700 -0.031 0.000 2.470 295 S HA 0.063 4.531 4.470 -0.003 0.000 0.222 295 S C 0.788 175.355 174.600 -0.055 0.000 1.024 295 S CA -0.244 57.941 58.200 -0.026 0.000 0.931 295 S CB 0.254 63.453 63.200 -0.002 0.000 0.791 295 S HN -0.082 nan 8.310 nan 0.000 0.513 296 V N 5.123 124.991 119.914 -0.077 0.000 2.333 296 V HA 0.409 4.527 4.120 -0.003 0.000 0.274 296 V C -2.367 173.592 176.094 -0.225 0.000 1.028 296 V CA -2.289 59.925 62.300 -0.143 0.000 0.851 296 V CB 0.674 32.455 31.823 -0.070 0.000 1.000 296 V HN 0.279 nan 8.190 nan 0.000 0.456 297 P HA 0.097 nan 4.420 nan 0.000 0.266 297 P C 0.307 177.436 177.300 -0.285 0.000 1.195 297 P CA 0.219 63.092 63.100 -0.379 0.000 0.768 297 P CB 0.576 31.910 31.700 -0.610 0.000 0.838 298 T N 0.165 114.608 114.554 -0.185 0.000 2.754 298 T HA 0.099 4.447 4.350 -0.003 0.000 0.286 298 T C 1.257 175.874 174.700 -0.138 0.000 0.997 298 T CA -0.646 61.373 62.100 -0.134 0.000 0.982 298 T CB 0.311 69.123 68.868 -0.093 0.000 1.027 298 T HN 0.193 nan 8.240 nan 0.000 0.529 299 L N 1.098 122.255 121.223 -0.111 0.000 2.056 299 L HA 0.169 4.508 4.340 -0.003 0.000 0.207 299 L C 2.750 179.562 176.870 -0.098 0.000 1.078 299 L CA 2.213 56.994 54.840 -0.099 0.000 0.749 299 L CB -1.429 40.573 42.059 -0.095 0.000 0.901 299 L HN 0.915 nan 8.230 nan 0.000 0.433 300 A N -1.199 121.564 122.820 -0.094 0.000 1.969 300 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 300 A C 2.156 179.690 177.584 -0.084 0.000 1.169 300 A CA 1.675 53.661 52.037 -0.084 0.000 0.635 300 A CB -0.459 18.498 19.000 -0.072 0.000 0.810 300 A HN 0.670 nan 8.150 nan 0.000 0.445 301 Q N -0.962 118.780 119.800 -0.097 0.000 2.083 301 Q HA -0.042 4.296 4.340 -0.003 0.000 0.198 301 Q C 2.198 178.132 176.000 -0.111 0.000 0.969 301 Q CA 1.367 57.109 55.803 -0.103 0.000 0.838 301 Q CB -0.276 28.389 28.738 -0.121 0.000 0.900 301 Q HN 0.680 nan 8.270 nan 0.000 0.436 302 M N 0.133 119.658 119.600 -0.125 0.000 2.108 302 M HA -0.159 4.319 4.480 -0.003 0.000 0.261 302 M C 2.151 178.404 176.300 -0.078 0.000 1.066 302 M CA 1.438 56.680 55.300 -0.096 0.000 1.107 302 M CB -0.438 32.114 32.600 -0.080 0.000 1.356 302 M HN 0.181 nan 8.290 nan 0.000 0.406 303 T N -0.202 114.298 114.554 -0.089 0.000 2.788 303 T HA -0.154 4.194 4.350 -0.003 0.000 0.268 303 T C 1.273 175.900 174.700 -0.122 0.000 1.044 303 T CA 1.598 63.637 62.100 -0.102 0.000 1.139 303 T CB -0.325 68.487 68.868 -0.094 0.000 0.867 303 T HN 0.327 nan 8.240 nan 0.000 0.454 304 D N 0.627 120.966 120.400 -0.101 0.000 2.097 304 D HA -0.071 4.568 4.640 -0.003 0.000 0.197 304 D C 2.245 178.477 176.300 -0.113 0.000 0.984 304 D CA 0.872 54.814 54.000 -0.096 0.000 0.826 304 D CB 0.103 40.863 40.800 -0.066 0.000 0.973 304 D HN 0.128 nan 8.370 nan 0.000 0.460 305 K N 0.830 121.171 120.400 -0.098 0.000 2.002 305 K HA -0.026 4.292 4.320 -0.003 0.000 0.209 305 K C 2.172 178.692 176.600 -0.134 0.000 1.048 305 K CA 1.199 57.431 56.287 -0.092 0.000 0.930 305 K CB -1.235 31.230 32.500 -0.058 0.000 0.714 305 K HN 0.126 nan 8.250 nan 0.000 0.438 306 A N 1.894 124.631 122.820 -0.138 0.000 1.884 306 A HA -0.221 4.097 4.320 -0.003 0.000 0.219 306 A C 2.459 179.839 177.584 -0.340 0.000 1.197 306 A CA 2.151 54.073 52.037 -0.192 0.000 0.637 306 A CB -1.006 17.904 19.000 -0.151 0.000 0.827 306 A HN 0.268 nan 8.150 nan 0.000 0.450 307 I N -0.590 119.752 120.570 -0.381 0.000 2.194 307 I HA -0.300 3.868 4.170 -0.003 0.000 0.246 307 I C 2.610 178.399 176.117 -0.547 0.000 1.093 307 I CA 1.962 62.895 61.300 -0.613 0.000 1.355 307 I CB -0.262 37.393 38.000 -0.576 0.000 1.046 307 I HN 0.607 nan 8.210 nan 0.000 0.413 308 E N 1.237 121.254 120.200 -0.305 0.000 2.028 308 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 308 E C 2.363 178.854 176.600 -0.181 0.000 0.988 308 E CA 1.220 57.510 56.400 -0.183 0.000 0.799 308 E CB -0.057 29.581 29.700 -0.104 0.000 0.755 308 E HN 0.452 nan 8.360 nan 0.000 0.447 309 L N 0.768 121.880 121.223 -0.185 0.000 1.989 309 L HA -0.226 4.112 4.340 -0.003 0.000 0.211 309 L C 2.814 179.567 176.870 -0.194 0.000 1.071 309 L CA 1.107 55.858 54.840 -0.148 0.000 0.749 309 L CB -0.671 41.320 42.059 -0.113 0.000 0.890 309 L HN 0.232 nan 8.230 nan 0.000 0.431 310 L N 0.043 121.064 121.223 -0.337 0.000 2.079 310 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 310 L C 2.829 179.469 176.870 -0.383 0.000 1.081 310 L CA 1.598 56.173 54.840 -0.443 0.000 0.752 310 L CB -0.728 40.844 42.059 -0.811 0.000 0.896 310 L HN 0.418 nan 8.230 nan 0.000 0.433 311 S N -0.758 114.695 115.700 -0.412 0.000 2.474 311 S HA -0.104 4.364 4.470 -0.003 0.000 0.235 311 S C 1.719 176.364 174.600 0.076 0.000 0.997 311 S CA 0.494 58.678 58.200 -0.027 0.000 0.949 311 S CB -0.284 62.997 63.200 0.134 0.000 0.766 311 S HN 0.392 nan 8.310 nan 0.000 0.517 312 K N 1.702 122.102 120.400 0.001 0.000 2.280 312 K HA -0.008 4.310 4.320 -0.003 0.000 0.202 312 K C 0.537 177.168 176.600 0.051 0.000 1.047 312 K CA 0.402 56.705 56.287 0.028 0.000 0.942 312 K CB -0.703 31.797 32.500 -0.001 0.000 0.739 312 K HN 0.524 nan 8.250 nan 0.000 0.457 313 N N 2.114 120.852 118.700 0.064 0.000 2.452 313 N HA -0.067 4.671 4.740 -0.003 0.000 0.266 313 N C 0.893 176.472 175.510 0.115 0.000 1.209 313 N CA -0.022 53.080 53.050 0.087 0.000 0.929 313 N CB 0.699 39.250 38.487 0.106 0.000 1.063 313 N HN -0.019 nan 8.380 nan 0.000 0.472 314 E N 2.242 122.492 120.200 0.084 0.000 2.150 314 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 314 E C 1.106 177.756 176.600 0.084 0.000 0.985 314 E CA 0.829 57.277 56.400 0.080 0.000 0.814 314 E CB 0.112 29.845 29.700 0.055 0.000 0.752 314 E HN 0.560 nan 8.360 nan 0.000 0.466 315 K N 0.326 120.776 120.400 0.082 0.000 2.211 315 K HA -0.052 4.266 4.320 -0.003 0.000 0.203 315 K C 0.904 177.555 176.600 0.085 0.000 1.050 315 K CA 0.964 57.295 56.287 0.073 0.000 0.945 315 K CB -0.035 32.505 32.500 0.065 0.000 0.732 315 K HN 0.241 nan 8.250 nan 0.000 0.451 316 G N -0.154 108.726 108.800 0.134 0.000 2.423 316 G HA2 0.024 3.983 3.960 -0.003 0.000 0.684 316 G HA3 0.024 3.983 3.960 -0.003 0.000 0.684 316 G C -0.939 174.099 174.900 0.231 0.000 1.309 316 G CA -0.461 44.719 45.100 0.133 0.000 0.950 316 G HN 0.160 nan 8.290 nan 0.000 0.587 317 F N -2.018 117.980 119.950 0.081 0.000 2.664 317 F HA 0.902 5.427 4.527 -0.003 0.000 0.317 317 F C -1.072 174.803 175.800 0.125 0.000 1.108 317 F CA -2.219 55.829 58.000 0.080 0.000 0.957 317 F CB 1.806 40.820 39.000 0.023 0.000 1.365 317 F HN 0.862 nan 8.300 nan 0.000 0.475 318 F N 3.355 123.434 119.950 0.214 0.000 2.507 318 F HA 0.778 5.304 4.527 -0.003 0.000 0.328 318 F C -2.146 173.786 175.800 0.221 0.000 1.136 318 F CA -1.120 56.951 58.000 0.118 0.000 0.930 318 F CB 1.721 40.760 39.000 0.065 0.000 1.166 318 F HN 0.718 nan 8.300 nan 0.000 0.436 319 L N 5.990 126.791 121.223 -0.705 0.000 2.410 319 L HA 0.523 4.862 4.340 -0.003 0.000 0.270 319 L C -1.577 174.839 176.870 -0.756 0.000 0.983 319 L CA -0.286 54.265 54.840 -0.481 0.000 0.822 319 L CB 2.093 44.121 42.059 -0.052 0.000 1.285 319 L HN 0.753 nan 8.230 nan 0.000 0.409 320 Q N 3.760 123.285 119.800 -0.459 0.000 2.341 320 Q HA 0.696 5.034 4.340 -0.003 0.000 0.268 320 Q C -1.899 174.047 176.000 -0.091 0.000 1.013 320 Q CA -0.679 54.990 55.803 -0.223 0.000 0.798 320 Q CB 1.827 30.605 28.738 0.067 0.000 1.253 320 Q HN 0.647 nan 8.270 nan 0.000 0.457 321 V N 4.107 123.959 119.914 -0.104 0.000 2.417 321 V HA 0.397 4.515 4.120 -0.003 0.000 0.291 321 V C -0.522 175.536 176.094 -0.060 0.000 1.024 321 V CA -0.629 61.627 62.300 -0.073 0.000 0.861 321 V CB 1.599 33.366 31.823 -0.093 0.000 0.985 321 V HN 0.793 nan 8.190 nan 0.000 0.436 322 E N 3.339 123.523 120.200 -0.026 0.000 2.176 322 E HA 0.573 4.921 4.350 -0.003 0.000 0.267 322 E C -0.007 176.572 176.600 -0.034 0.000 0.893 322 E CA -0.681 55.707 56.400 -0.019 0.000 0.761 322 E CB 1.875 31.600 29.700 0.041 0.000 1.133 322 E HN 0.813 nan 8.360 nan 0.000 0.409 323 G N 3.204 111.965 108.800 -0.065 0.000 2.663 323 G HA2 0.381 4.340 3.960 -0.003 0.000 0.320 323 G HA3 0.381 4.340 3.960 -0.003 0.000 0.320 323 G C 0.637 175.508 174.900 -0.049 0.000 0.937 323 G CA 0.231 45.284 45.100 -0.077 0.000 1.332 323 G HN 0.601 nan 8.290 nan 0.000 0.461 324 A N 2.236 125.047 122.820 -0.014 0.000 1.898 324 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 324 A C 2.432 180.032 177.584 0.027 0.000 1.181 324 A CA 1.804 53.855 52.037 0.024 0.000 0.620 324 A CB -0.141 18.886 19.000 0.044 0.000 0.819 324 A HN 0.496 nan 8.150 nan 0.000 0.442 325 S N -0.292 115.408 115.700 0.001 0.000 2.607 325 S HA 0.111 4.579 4.470 -0.003 0.000 0.224 325 S C 1.488 176.074 174.600 -0.023 0.000 0.969 325 S CA 0.270 58.472 58.200 0.005 0.000 0.927 325 S CB -0.496 62.703 63.200 -0.002 0.000 0.772 325 S HN 0.519 nan 8.310 nan 0.000 0.533 326 I N 1.737 122.275 120.570 -0.053 0.000 2.127 326 I HA -0.272 3.897 4.170 -0.003 0.000 0.241 326 I C 2.411 178.474 176.117 -0.091 0.000 1.075 326 I CA 1.767 63.016 61.300 -0.085 0.000 1.334 326 I CB -0.439 37.498 38.000 -0.105 0.000 1.040 326 I HN 0.290 nan 8.210 nan 0.000 0.405 327 D N 1.041 121.420 120.400 -0.035 0.000 2.092 327 D HA -0.235 4.404 4.640 -0.003 0.000 0.193 327 D C 2.143 178.486 176.300 0.071 0.000 0.994 327 D CA 1.783 55.795 54.000 0.021 0.000 0.828 327 D CB 0.042 40.966 40.800 0.207 0.000 0.963 327 D HN 0.180 nan 8.370 nan 0.000 0.450 328 K N -0.597 119.907 120.400 0.173 0.000 2.097 328 K HA -0.135 4.183 4.320 -0.003 0.000 0.206 328 K C 2.317 178.991 176.600 0.123 0.000 1.049 328 K CA 1.026 57.452 56.287 0.231 0.000 0.933 328 K CB -0.046 32.545 32.500 0.152 0.000 0.717 328 K HN 0.242 nan 8.250 nan 0.000 0.442 329 Q N 0.677 120.490 119.800 0.022 0.000 2.311 329 Q HA -0.099 4.239 4.340 -0.003 0.000 0.203 329 Q C 1.556 177.509 176.000 -0.078 0.000 0.954 329 Q CA 0.997 56.786 55.803 -0.022 0.000 0.885 329 Q CB -0.023 28.697 28.738 -0.031 0.000 0.963 329 Q HN 0.337 nan 8.270 nan 0.000 0.471 330 D N 0.035 120.334 120.400 -0.168 0.000 2.091 330 D HA -0.152 4.487 4.640 -0.003 0.000 0.199 330 D C 1.683 177.876 176.300 -0.178 0.000 0.980 330 D CA 0.844 54.676 54.000 -0.280 0.000 0.831 330 D CB 0.187 40.485 40.800 -0.837 0.000 0.987 330 D HN 0.290 nan 8.370 nan 0.000 0.460 331 H N 0.312 119.350 119.070 -0.054 0.000 2.353 331 H HA -0.117 4.437 4.556 -0.003 0.000 0.298 331 H C 1.798 177.130 175.328 0.006 0.000 1.103 331 H CA 1.544 57.682 56.048 0.150 0.000 1.293 331 H CB -0.227 29.648 29.762 0.188 0.000 1.372 331 H HN 0.169 nan 8.280 nan 0.000 0.501 332 A N 0.271 123.133 122.820 0.070 0.000 2.167 332 A HA 0.336 4.655 4.320 -0.003 0.000 0.214 332 A C 1.533 179.004 177.584 -0.188 0.000 1.151 332 A CA 0.997 53.015 52.037 -0.032 0.000 0.735 332 A CB -0.249 18.741 19.000 -0.016 0.000 0.802 332 A HN 0.507 nan 8.150 nan 0.000 0.467 333 A N -0.467 122.113 122.820 -0.401 0.000 2.876 333 A HA -0.158 4.160 4.320 -0.003 0.000 0.287 333 A C 0.082 177.299 177.584 -0.612 0.000 1.455 333 A CA 0.753 52.182 52.037 -1.014 0.000 0.744 333 A CB -2.399 16.159 19.000 -0.737 0.000 1.041 333 A HN 0.598 nan 8.150 nan 0.000 0.500 334 N N -0.325 118.183 118.700 -0.321 0.000 2.626 334 N HA 0.430 5.168 4.740 -0.003 0.000 0.249 334 N C -1.823 173.678 175.510 -0.015 0.000 1.021 334 N CA -1.714 51.266 53.050 -0.116 0.000 0.886 334 N CB 1.329 39.778 38.487 -0.064 0.000 1.149 334 N HN 0.067 nan 8.380 nan 0.000 0.517 335 P HA -0.080 nan 4.420 nan 0.000 0.215 335 P C 1.321 178.637 177.300 0.026 0.000 1.157 335 P CA 1.039 64.201 63.100 0.104 0.000 0.874 335 P CB 0.381 32.158 31.700 0.129 0.000 0.790 336 c N -0.979 117.633 118.600 0.021 0.000 2.432 336 c HA -0.049 4.519 4.570 -0.003 0.000 0.277 336 c C 2.987 177.149 174.090 0.119 0.000 1.249 336 c CA 1.623 57.998 56.329 0.078 0.000 1.725 336 c CB -2.024 40.534 42.510 0.079 0.000 2.028 336 c HN 0.308 nan 8.230 nan 0.000 0.477 337 G N -0.787 108.049 108.800 0.059 0.000 2.418 337 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.217 337 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.217 337 G C 1.579 176.453 174.900 -0.043 0.000 1.158 337 G CA 0.947 46.059 45.100 0.020 0.000 0.771 337 G HN 0.684 nan 8.290 nan 0.000 0.545 338 Q N -0.041 119.738 119.800 -0.034 0.000 2.020 338 Q HA -0.077 4.261 4.340 -0.003 0.000 0.202 338 Q C 2.596 178.535 176.000 -0.102 0.000 0.982 338 Q CA 1.283 57.050 55.803 -0.059 0.000 0.838 338 Q CB -0.242 28.489 28.738 -0.013 0.000 0.899 338 Q HN 0.523 nan 8.270 nan 0.000 0.423 339 I N 0.657 121.173 120.570 -0.089 0.000 2.163 339 I HA -0.222 3.947 4.170 -0.003 0.000 0.243 339 I C 2.413 178.295 176.117 -0.391 0.000 1.085 339 I CA 1.209 62.428 61.300 -0.135 0.000 1.347 339 I CB -0.688 37.274 38.000 -0.064 0.000 1.044 339 I HN 0.408 nan 8.210 nan 0.000 0.408 340 G N 0.333 108.794 108.800 -0.565 0.000 2.450 340 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.220 340 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.220 340 G C 1.503 175.987 174.900 -0.694 0.000 1.130 340 G CA 0.667 45.059 45.100 -1.180 0.000 0.760 340 G HN 0.320 nan 8.290 nan 0.000 0.557 341 E N 0.239 120.210 120.200 -0.382 0.000 2.371 341 E HA -0.009 4.340 4.350 -0.003 0.000 0.194 341 E C 2.566 179.011 176.600 -0.259 0.000 1.012 341 E CA 0.729 56.970 56.400 -0.266 0.000 0.860 341 E CB -0.330 29.269 29.700 -0.169 0.000 0.811 341 E HN 0.349 nan 8.360 nan 0.000 0.502 342 T N 0.768 115.159 114.554 -0.271 0.000 2.896 342 T HA -0.031 4.317 4.350 -0.003 0.000 0.263 342 T C 2.140 176.630 174.700 -0.350 0.000 1.050 342 T CA 0.586 62.519 62.100 -0.279 0.000 1.140 342 T CB -0.042 68.706 68.868 -0.200 0.000 0.877 342 T HN -0.039 nan 8.240 nan 0.000 0.457 343 V N 2.003 121.731 119.914 -0.310 0.000 2.407 343 V HA -0.183 3.935 4.120 -0.003 0.000 0.248 343 V C 2.386 178.339 176.094 -0.234 0.000 1.055 343 V CA 1.939 64.107 62.300 -0.220 0.000 1.049 343 V CB -0.568 31.090 31.823 -0.275 0.000 0.662 343 V HN 0.482 nan 8.190 nan 0.000 0.455 344 D N -0.293 119.939 120.400 -0.281 0.000 2.097 344 D HA -0.183 4.455 4.640 -0.003 0.000 0.195 344 D C 2.151 178.337 176.300 -0.191 0.000 0.989 344 D CA 1.330 55.203 54.000 -0.211 0.000 0.827 344 D CB -0.153 40.518 40.800 -0.216 0.000 0.966 344 D HN 0.316 nan 8.370 nan 0.000 0.456 345 L N 0.248 121.336 121.223 -0.224 0.000 2.017 345 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 345 L C 1.973 178.701 176.870 -0.238 0.000 1.073 345 L CA 2.212 56.922 54.840 -0.218 0.000 0.745 345 L CB -0.629 41.284 42.059 -0.242 0.000 0.894 345 L HN 0.169 nan 8.230 nan 0.000 0.432 346 D N -0.375 119.831 120.400 -0.323 0.000 2.172 346 D HA -0.296 4.342 4.640 -0.003 0.000 0.196 346 D C 1.959 178.147 176.300 -0.187 0.000 0.999 346 D CA 1.717 55.514 54.000 -0.337 0.000 0.856 346 D CB 0.109 40.623 40.800 -0.477 0.000 0.934 346 D HN 0.390 nan 8.370 nan 0.000 0.453 347 E N -0.821 119.291 120.200 -0.147 0.000 2.107 347 E HA -0.078 4.270 4.350 -0.003 0.000 0.191 347 E C 2.088 178.632 176.600 -0.093 0.000 0.982 347 E CA 0.806 57.150 56.400 -0.093 0.000 0.809 347 E CB -0.098 29.556 29.700 -0.076 0.000 0.756 347 E HN 0.422 nan 8.360 nan 0.000 0.459 348 A N 0.487 123.240 122.820 -0.113 0.000 1.929 348 A HA -0.098 4.220 4.320 -0.003 0.000 0.216 348 A C 2.389 179.913 177.584 -0.100 0.000 1.176 348 A CA 0.788 52.763 52.037 -0.103 0.000 0.628 348 A CB -0.429 18.504 19.000 -0.112 0.000 0.816 348 A HN 0.114 nan 8.150 nan 0.000 0.444 349 V N 0.124 119.963 119.914 -0.125 0.000 2.343 349 V HA -0.335 3.783 4.120 -0.003 0.000 0.247 349 V C 2.645 178.684 176.094 -0.093 0.000 1.051 349 V CA 2.304 64.531 62.300 -0.120 0.000 1.036 349 V CB -0.921 30.803 31.823 -0.164 0.000 0.654 349 V HN 0.639 nan 8.190 nan 0.000 0.451 350 Q N -0.641 119.104 119.800 -0.092 0.000 2.096 350 Q HA -0.251 4.087 4.340 -0.003 0.000 0.204 350 Q C 2.524 178.502 176.000 -0.036 0.000 0.982 350 Q CA 1.595 57.358 55.803 -0.065 0.000 0.850 350 Q CB -0.218 28.489 28.738 -0.052 0.000 0.901 350 Q HN 0.411 nan 8.270 nan 0.000 0.422 351 R N 0.484 120.964 120.500 -0.033 0.000 2.091 351 R HA -0.110 4.229 4.340 -0.003 0.000 0.238 351 R C 2.053 178.371 176.300 0.029 0.000 1.136 351 R CA 1.558 57.653 56.100 -0.008 0.000 0.959 351 R CB -1.077 29.205 30.300 -0.030 0.000 0.856 351 R HN 0.336 nan 8.270 nan 0.000 0.437 352 A N 0.219 123.044 122.820 0.009 0.000 1.873 352 A HA -0.112 4.206 4.320 -0.003 0.000 0.215 352 A C 2.019 179.664 177.584 0.102 0.000 1.186 352 A CA 1.119 53.189 52.037 0.054 0.000 0.616 352 A CB -0.603 18.399 19.000 0.002 0.000 0.823 352 A HN 0.185 nan 8.150 nan 0.000 0.442 353 L N 0.003 121.234 121.223 0.013 0.000 2.042 353 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 353 L C 2.327 179.173 176.870 -0.041 0.000 1.076 353 L CA 2.267 57.067 54.840 -0.065 0.000 0.749 353 L CB -0.854 41.122 42.059 -0.138 0.000 0.893 353 L HN 0.594 nan 8.230 nan 0.000 0.432 354 E N -1.378 118.828 120.200 0.010 0.000 2.023 354 E HA -0.312 4.037 4.350 -0.003 0.000 0.196 354 E C 2.201 178.850 176.600 0.082 0.000 1.003 354 E CA 1.789 58.208 56.400 0.032 0.000 0.809 354 E CB -0.305 29.427 29.700 0.054 0.000 0.755 354 E HN 0.424 nan 8.360 nan 0.000 0.449 355 F N 0.935 120.892 119.950 0.011 0.000 2.075 355 F HA -0.188 4.338 4.527 -0.003 0.000 0.297 355 F C 2.062 177.901 175.800 0.065 0.000 1.113 355 F CA 1.753 59.780 58.000 0.046 0.000 1.218 355 F CB -0.567 38.477 39.000 0.073 0.000 0.984 355 F HN 0.054 nan 8.300 nan 0.000 0.472 356 A N 0.692 123.621 122.820 0.182 0.000 1.883 356 A HA -0.291 4.027 4.320 -0.003 0.000 0.217 356 A C 2.141 179.769 177.584 0.074 0.000 1.186 356 A CA 2.291 54.406 52.037 0.130 0.000 0.624 356 A CB -0.988 18.193 19.000 0.301 0.000 0.822 356 A HN 0.501 nan 8.150 nan 0.000 0.444 357 K N 0.350 120.773 120.400 0.038 0.000 2.103 357 K HA -0.158 4.161 4.320 -0.003 0.000 0.207 357 K C 1.763 178.357 176.600 -0.009 0.000 1.048 357 K CA 2.242 58.547 56.287 0.030 0.000 0.930 357 K CB -0.289 32.167 32.500 -0.073 0.000 0.716 357 K HN 0.508 nan 8.250 nan 0.000 0.444 358 K N 0.160 120.509 120.400 -0.085 0.000 2.044 358 K HA -0.073 4.245 4.320 -0.003 0.000 0.204 358 K C 2.191 178.687 176.600 -0.175 0.000 1.049 358 K CA 1.169 57.386 56.287 -0.118 0.000 0.945 358 K CB -0.176 32.248 32.500 -0.127 0.000 0.724 358 K HN 0.194 nan 8.250 nan 0.000 0.440 359 E N 0.559 120.561 120.200 -0.331 0.000 2.106 359 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 359 E C 1.334 177.835 176.600 -0.164 0.000 0.984 359 E CA 1.361 57.553 56.400 -0.348 0.000 0.806 359 E CB -0.034 29.268 29.700 -0.663 0.000 0.750 359 E HN 0.456 nan 8.360 nan 0.000 0.458 360 G N 1.032 109.772 108.800 -0.101 0.000 2.189 360 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.267 360 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.267 360 G C 0.584 175.450 174.900 -0.057 0.000 0.975 360 G CA 0.671 45.743 45.100 -0.047 0.000 0.644 360 G HN 0.368 nan 8.290 nan 0.000 0.537 361 N N 0.540 119.204 118.700 -0.060 0.000 2.433 361 N HA 0.186 4.924 4.740 -0.003 0.000 0.270 361 N C -0.555 174.930 175.510 -0.041 0.000 1.354 361 N CA 0.246 53.269 53.050 -0.046 0.000 0.889 361 N CB 1.136 39.603 38.487 -0.033 0.000 1.285 361 N HN 0.268 nan 8.380 nan 0.000 0.503 362 T N 1.300 115.837 114.554 -0.028 0.000 2.824 362 T HA 0.335 4.683 4.350 -0.003 0.000 0.282 362 T C -0.455 174.246 174.700 0.002 0.000 0.993 362 T CA -0.473 61.626 62.100 -0.002 0.000 0.967 362 T CB 2.134 71.069 68.868 0.112 0.000 0.960 362 T HN 0.021 nan 8.240 nan 0.000 0.441 363 L N 5.068 126.280 121.223 -0.018 0.000 2.276 363 L HA 0.692 5.030 4.340 -0.003 0.000 0.286 363 L C -0.979 175.904 176.870 0.021 0.000 1.061 363 L CA -0.250 54.586 54.840 -0.007 0.000 0.807 363 L CB 0.747 42.803 42.059 -0.006 0.000 1.177 363 L HN 0.435 nan 8.230 nan 0.000 0.429 364 V N 6.877 126.833 119.914 0.070 0.000 2.448 364 V HA 0.517 4.635 4.120 -0.003 0.000 0.295 364 V C -0.070 176.035 176.094 0.018 0.000 1.025 364 V CA -0.423 61.910 62.300 0.055 0.000 0.859 364 V CB 1.511 33.410 31.823 0.127 0.000 0.988 364 V HN 0.639 nan 8.190 nan 0.000 0.431 365 I N 4.660 125.204 120.570 -0.043 0.000 2.436 365 I HA 0.559 4.727 4.170 -0.003 0.000 0.289 365 I C -0.774 175.263 176.117 -0.134 0.000 1.010 365 I CA -0.759 60.491 61.300 -0.082 0.000 1.098 365 I CB 2.272 40.213 38.000 -0.098 0.000 1.266 365 I HN 0.288 nan 8.210 nan 0.000 0.434 366 V N 5.087 124.914 119.914 -0.146 0.000 2.444 366 V HA 0.714 4.833 4.120 -0.003 0.000 0.294 366 V C -0.098 175.863 176.094 -0.222 0.000 1.022 366 V CA -0.181 62.011 62.300 -0.179 0.000 0.850 366 V CB 1.680 33.409 31.823 -0.156 0.000 0.992 366 V HN 0.893 nan 8.190 nan 0.000 0.426 367 T N 2.926 117.326 114.554 -0.257 0.000 2.649 367 T HA 0.839 5.187 4.350 -0.003 0.000 0.305 367 T C -1.367 173.193 174.700 -0.234 0.000 1.409 367 T CA 0.406 62.338 62.100 -0.281 0.000 1.021 367 T CB 1.775 70.378 68.868 -0.441 0.000 1.726 367 T HN 1.075 nan 8.240 nan 0.000 0.475 368 A N 0.278 122.997 122.820 -0.167 0.000 2.485 368 A HA 0.697 5.015 4.320 -0.003 0.000 0.292 368 A C 0.393 177.957 177.584 -0.033 0.000 1.147 368 A CA 0.180 52.130 52.037 -0.147 0.000 0.750 368 A CB 1.198 20.092 19.000 -0.177 0.000 1.331 368 A HN 0.868 nan 8.150 nan 0.000 0.419 369 D N -0.705 119.633 120.400 -0.103 0.000 2.183 369 D HA 0.124 4.763 4.640 -0.003 0.000 0.205 369 D C 0.482 176.700 176.300 -0.138 0.000 0.962 369 D CA 1.909 55.981 54.000 0.121 0.000 0.849 369 D CB -0.300 40.679 40.800 0.299 0.000 0.978 369 D HN 0.832 nan 8.370 nan 0.000 0.488 370 H N -2.683 116.219 119.070 -0.281 0.000 2.917 370 H HA 0.701 5.255 4.556 -0.003 0.000 0.299 370 H C -1.282 173.845 175.328 -0.335 0.000 1.418 370 H CA -0.835 54.820 56.048 -0.655 0.000 1.138 370 H CB 0.723 30.217 29.762 -0.446 0.000 1.830 370 H HN 0.093 nan 8.280 nan 0.000 0.514 371 A N 0.233 123.008 122.820 -0.074 0.000 2.246 371 A HA 0.548 4.867 4.320 -0.003 0.000 0.291 371 A C -0.502 177.164 177.584 0.136 0.000 1.103 371 A CA -0.182 51.890 52.037 0.059 0.000 0.844 371 A CB 0.523 19.613 19.000 0.151 0.000 1.136 371 A HN 0.772 nan 8.150 nan 0.000 0.500 372 H N -2.065 117.043 119.070 0.063 0.000 3.218 372 H HA 0.642 5.196 4.556 -0.003 0.000 0.303 372 H C 1.020 176.393 175.328 0.074 0.000 1.605 372 H CA 0.201 56.292 56.048 0.071 0.000 1.298 372 H CB 1.751 31.514 29.762 0.002 0.000 1.856 372 H HN 0.589 nan 8.280 nan 0.000 0.656 373 A N 0.235 123.358 122.820 0.505 0.000 1.935 373 A HA 0.019 4.337 4.320 -0.003 0.000 0.214 373 A C 0.853 178.473 177.584 0.059 0.000 1.178 373 A CA 0.876 53.080 52.037 0.277 0.000 0.640 373 A CB -0.654 18.579 19.000 0.389 0.000 0.825 373 A HN 0.555 nan 8.150 nan 0.000 0.447 374 S N 0.400 116.060 115.700 -0.067 0.000 2.552 374 S HA 0.311 4.779 4.470 -0.003 0.000 0.289 374 S C -0.290 174.190 174.600 -0.200 0.000 1.304 374 S CA -0.156 57.805 58.200 -0.398 0.000 1.063 374 S CB 0.320 63.258 63.200 -0.436 0.000 0.848 374 S HN 0.513 nan 8.310 nan 0.000 0.499 375 Q N 1.800 121.461 119.800 -0.232 0.000 2.397 375 Q HA 0.543 4.881 4.340 -0.003 0.000 0.275 375 Q C -0.955 174.986 176.000 -0.098 0.000 1.090 375 Q CA -0.703 55.035 55.803 -0.107 0.000 0.809 375 Q CB 2.235 30.936 28.738 -0.060 0.000 1.362 375 Q HN 0.740 nan 8.270 nan 0.000 0.431 376 I N 2.485 123.029 120.570 -0.043 0.000 2.331 376 I HA 0.324 4.492 4.170 -0.003 0.000 0.292 376 I C 0.082 176.194 176.117 -0.010 0.000 0.998 376 I CA -0.630 60.658 61.300 -0.020 0.000 1.267 376 I CB 0.924 38.926 38.000 0.004 0.000 1.386 376 I HN 0.359 nan 8.210 nan 0.000 0.476 377 V N 3.058 122.969 119.914 -0.006 0.000 3.164 377 V HA 0.864 4.983 4.120 -0.003 0.000 0.313 377 V C 0.141 176.239 176.094 0.006 0.000 1.188 377 V CA -1.069 61.231 62.300 0.001 0.000 1.058 377 V CB 1.518 33.341 31.823 0.001 0.000 1.110 377 V HN 0.716 nan 8.190 nan 0.000 0.453 378 A N 1.159 123.981 122.820 0.004 0.000 2.425 378 A HA 0.625 4.943 4.320 -0.003 0.000 0.249 378 A C -1.053 176.531 177.584 0.000 0.000 1.084 378 A CA -0.963 51.076 52.037 0.002 0.000 0.781 378 A CB -0.141 18.860 19.000 0.000 0.000 1.019 378 A HN 0.837 nan 8.150 nan 0.000 0.490 379 P HA -0.210 nan 4.420 nan 0.000 0.217 379 P C 0.564 177.856 177.300 -0.013 0.000 1.151 379 P CA 1.818 64.917 63.100 -0.001 0.000 0.849 379 P CB -0.053 31.648 31.700 0.001 0.000 0.787 380 D N -1.829 118.560 120.400 -0.019 0.000 2.328 380 D HA -0.021 4.617 4.640 -0.003 0.000 0.226 380 D C -0.064 176.207 176.300 -0.048 0.000 1.066 380 D CA 0.076 54.055 54.000 -0.035 0.000 0.861 380 D CB -1.246 39.536 40.800 -0.030 0.000 0.912 380 D HN -0.011 nan 8.370 nan 0.000 0.521 381 T N 1.214 115.747 114.554 -0.034 0.000 2.866 381 T HA 0.004 4.352 4.350 -0.003 0.000 0.293 381 T C 0.146 174.807 174.700 -0.064 0.000 1.005 381 T CA 0.355 62.437 62.100 -0.031 0.000 1.162 381 T CB 0.508 69.373 68.868 -0.004 0.000 0.968 381 T HN -0.012 nan 8.240 nan 0.000 0.530 382 K N 2.683 123.041 120.400 -0.070 0.000 2.347 382 K HA 0.607 4.926 4.320 -0.003 0.000 0.262 382 K C -0.474 176.155 176.600 0.049 0.000 1.052 382 K CA -0.194 56.020 56.287 -0.121 0.000 0.946 382 K CB 1.000 33.402 32.500 -0.163 0.000 1.220 382 K HN 0.680 nan 8.250 nan 0.000 0.450 383 A N 3.467 126.366 122.820 0.132 0.000 2.380 383 A HA 0.622 4.940 4.320 -0.003 0.000 0.315 383 A C -2.041 175.699 177.584 0.259 0.000 1.101 383 A CA -1.433 50.704 52.037 0.166 0.000 0.771 383 A CB 0.840 19.908 19.000 0.112 0.000 1.287 383 A HN 0.538 nan 8.150 nan 0.000 0.436 384 P HA 0.107 nan 4.420 nan 0.000 0.241 384 P C 0.853 178.307 177.300 0.257 0.000 1.191 384 P CA 1.159 64.422 63.100 0.272 0.000 0.771 384 P CB 0.277 32.072 31.700 0.158 0.000 0.929 385 G N -0.063 108.871 108.800 0.225 0.000 2.849 385 G HA2 0.556 4.514 3.960 -0.003 0.000 0.174 385 G HA3 0.556 4.514 3.960 -0.003 0.000 0.174 385 G C -0.870 174.173 174.900 0.239 0.000 1.370 385 G CA -0.648 44.575 45.100 0.206 0.000 1.040 385 G HN 0.031 nan 8.290 nan 0.000 0.582 386 L N 1.068 122.428 121.223 0.229 0.000 2.295 386 L HA 0.551 4.889 4.340 -0.003 0.000 0.285 386 L C 0.260 177.281 176.870 0.251 0.000 1.035 386 L CA -0.577 54.395 54.840 0.219 0.000 0.806 386 L CB 1.746 43.911 42.059 0.177 0.000 1.214 386 L HN 0.703 nan 8.230 nan 0.000 0.426 387 T N 0.144 114.807 114.554 0.182 0.000 2.883 387 T HA 0.642 4.990 4.350 -0.003 0.000 0.296 387 T C -0.921 173.859 174.700 0.133 0.000 1.117 387 T CA -0.873 61.323 62.100 0.161 0.000 1.006 387 T CB 2.590 71.519 68.868 0.101 0.000 1.191 387 T HN 0.599 nan 8.240 nan 0.000 0.508 388 Q N -0.160 119.714 119.800 0.123 0.000 2.386 388 Q HA 0.628 4.966 4.340 -0.003 0.000 0.274 388 Q C -1.900 174.149 176.000 0.081 0.000 1.011 388 Q CA -0.946 54.916 55.803 0.097 0.000 0.867 388 Q CB 2.179 30.985 28.738 0.113 0.000 1.409 388 Q HN 1.176 nan 8.270 nan 0.000 0.395 389 A N 3.269 126.128 122.820 0.065 0.000 2.301 389 A HA 0.760 5.078 4.320 -0.003 0.000 0.312 389 A C -1.319 176.315 177.584 0.082 0.000 1.182 389 A CA -0.370 51.705 52.037 0.063 0.000 0.826 389 A CB 0.489 19.515 19.000 0.043 0.000 1.134 389 A HN 0.581 nan 8.150 nan 0.000 0.501 390 L N 1.638 122.927 121.223 0.110 0.000 2.354 390 L HA 0.379 4.718 4.340 -0.003 0.000 0.269 390 L C -0.123 176.844 176.870 0.161 0.000 1.005 390 L CA -0.358 54.584 54.840 0.171 0.000 0.819 390 L CB 2.146 44.353 42.059 0.247 0.000 1.311 390 L HN 0.757 nan 8.230 nan 0.000 0.423 391 N N 0.318 119.114 118.700 0.160 0.000 2.420 391 N HA 0.352 5.090 4.740 -0.003 0.000 0.249 391 N C -0.313 175.157 175.510 -0.067 0.000 1.033 391 N CA -0.383 52.694 53.050 0.045 0.000 0.944 391 N CB 0.961 39.454 38.487 0.010 0.000 1.113 391 N HN 0.721 nan 8.380 nan 0.000 0.502 392 T N -0.940 113.550 114.554 -0.107 0.000 2.788 392 T HA 0.143 4.491 4.350 -0.003 0.000 0.280 392 T C 1.247 175.767 174.700 -0.301 0.000 0.984 392 T CA -0.550 61.379 62.100 -0.285 0.000 0.972 392 T CB 1.148 69.950 68.868 -0.111 0.000 1.039 392 T HN 0.351 nan 8.240 nan 0.000 0.530 393 K N -0.006 120.184 120.400 -0.350 0.000 2.360 393 K HA -0.106 4.213 4.320 -0.003 0.000 0.201 393 K C 1.293 177.810 176.600 -0.139 0.000 1.046 393 K CA 1.481 57.629 56.287 -0.232 0.000 0.945 393 K CB -0.391 31.992 32.500 -0.195 0.000 0.750 393 K HN 0.584 nan 8.250 nan 0.000 0.464 394 D N -0.544 119.786 120.400 -0.117 0.000 2.347 394 D HA 0.041 4.679 4.640 -0.003 0.000 0.213 394 D C 0.893 177.155 176.300 -0.063 0.000 0.985 394 D CA 1.103 55.058 54.000 -0.074 0.000 0.879 394 D CB 0.304 41.071 40.800 -0.055 0.000 0.919 394 D HN 0.432 nan 8.370 nan 0.000 0.526 395 G N 0.615 109.371 108.800 -0.073 0.000 2.137 395 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.237 395 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.237 395 G C 0.296 175.173 174.900 -0.038 0.000 1.002 395 G CA 0.315 45.383 45.100 -0.055 0.000 0.702 395 G HN 0.645 nan 8.290 nan 0.000 0.515 396 A N -1.217 121.582 122.820 -0.036 0.000 2.387 396 A HA 0.917 5.236 4.320 -0.003 0.000 0.303 396 A C -0.061 177.520 177.584 -0.005 0.000 1.145 396 A CA -0.319 51.707 52.037 -0.018 0.000 0.801 396 A CB 1.990 20.981 19.000 -0.016 0.000 1.342 396 A HN 1.133 nan 8.150 nan 0.000 0.440 397 V N 1.613 121.531 119.914 0.007 0.000 2.439 397 V HA 0.476 4.595 4.120 -0.003 0.000 0.282 397 V C 0.070 176.185 176.094 0.034 0.000 1.039 397 V CA -0.082 62.233 62.300 0.025 0.000 0.913 397 V CB 1.205 33.040 31.823 0.020 0.000 0.983 397 V HN 0.884 nan 8.190 nan 0.000 0.460 398 M N 5.519 125.155 119.600 0.060 0.000 2.321 398 M HA 0.647 5.125 4.480 -0.003 0.000 0.315 398 M C -1.642 174.697 176.300 0.066 0.000 1.052 398 M CA -0.504 54.834 55.300 0.064 0.000 0.936 398 M CB 1.897 34.553 32.600 0.094 0.000 1.639 398 M HN 0.425 nan 8.290 nan 0.000 0.433 399 V N 5.884 125.825 119.914 0.045 0.000 2.459 399 V HA 0.520 4.638 4.120 -0.003 0.000 0.295 399 V C -0.123 175.988 176.094 0.029 0.000 1.029 399 V CA -0.625 61.701 62.300 0.043 0.000 0.874 399 V CB 1.776 33.617 31.823 0.029 0.000 0.985 399 V HN 0.901 nan 8.190 nan 0.000 0.438 400 M N 3.332 122.953 119.600 0.036 0.000 2.436 400 M HA 0.590 5.068 4.480 -0.003 0.000 0.331 400 M C -0.276 176.000 176.300 -0.041 0.000 1.135 400 M CA -0.269 55.011 55.300 -0.034 0.000 0.987 400 M CB 1.927 34.509 32.600 -0.030 0.000 1.687 400 M HN 0.608 nan 8.290 nan 0.000 0.445 401 S N 1.630 117.226 115.700 -0.173 0.000 2.526 401 S HA 0.708 5.176 4.470 -0.003 0.000 0.293 401 S C -1.883 172.538 174.600 -0.299 0.000 1.092 401 S CA -0.490 57.658 58.200 -0.087 0.000 0.980 401 S CB 0.991 64.175 63.200 -0.028 0.000 1.048 401 S HN 0.557 nan 8.310 nan 0.000 0.483 402 Y N 2.020 122.364 120.300 0.073 0.000 2.426 402 Y HA 0.560 5.108 4.550 -0.003 0.000 0.325 402 Y C 0.915 176.869 175.900 0.090 0.000 0.989 402 Y CA -0.671 57.479 58.100 0.084 0.000 1.284 402 Y CB 2.002 40.509 38.460 0.080 0.000 1.104 402 Y HN 0.859 nan 8.280 nan 0.000 0.481 403 G N 1.707 110.611 108.800 0.175 0.000 4.773 403 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.269 403 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.269 403 G C 0.044 175.015 174.900 0.118 0.000 0.992 403 G CA -0.493 44.692 45.100 0.142 0.000 0.775 403 G HN 0.552 nan 8.290 nan 0.000 0.471 404 N N -0.483 118.297 118.700 0.133 0.000 2.204 404 N HA 0.233 4.971 4.740 -0.003 0.000 0.219 404 N C -0.054 175.517 175.510 0.101 0.000 1.151 404 N CA -0.258 52.857 53.050 0.108 0.000 0.867 404 N CB 0.947 39.500 38.487 0.111 0.000 1.043 404 N HN 0.077 nan 8.380 nan 0.000 0.516 405 S N -0.879 114.885 115.700 0.107 0.000 2.543 405 S HA 0.308 4.777 4.470 -0.003 0.000 0.274 405 S C -0.646 173.998 174.600 0.074 0.000 1.149 405 S CA -0.551 57.700 58.200 0.086 0.000 0.866 405 S CB 1.246 64.504 63.200 0.097 0.000 1.111 405 S HN 0.141 nan 8.310 nan 0.000 0.457 406 E N 1.130 121.360 120.200 0.049 0.000 2.431 406 E HA 0.164 4.512 4.350 -0.003 0.000 0.200 406 E C 0.355 176.968 176.600 0.022 0.000 0.995 406 E CA 0.065 56.483 56.400 0.031 0.000 0.915 406 E CB 0.474 30.183 29.700 0.014 0.000 0.930 406 E HN 0.634 nan 8.360 nan 0.000 0.496 407 E N 0.918 121.134 120.200 0.027 0.000 4.517 407 E HA -0.078 4.270 4.350 -0.003 0.000 0.408 407 E C 0.991 177.604 176.600 0.022 0.000 1.456 407 E CA 0.477 56.887 56.400 0.017 0.000 2.449 407 E CB 0.368 30.076 29.700 0.012 0.000 1.556 407 E HN 0.050 nan 8.360 nan 0.000 0.781 408 D N -0.519 119.889 120.400 0.013 0.000 2.078 408 D HA -0.083 4.555 4.640 -0.003 0.000 0.193 408 D C 0.081 176.399 176.300 0.030 0.000 0.990 408 D CA 1.120 55.126 54.000 0.010 0.000 0.827 408 D CB -0.217 40.578 40.800 -0.009 0.000 0.975 408 D HN 0.043 nan 8.370 nan 0.000 0.451 409 S N 0.167 115.896 115.700 0.050 0.000 2.503 409 S HA 0.314 4.782 4.470 -0.003 0.000 0.301 409 S C -0.504 174.224 174.600 0.214 0.000 1.087 409 S CA -0.931 57.341 58.200 0.121 0.000 1.042 409 S CB 1.826 65.062 63.200 0.061 0.000 1.043 409 S HN 0.132 nan 8.310 nan 0.000 0.489 410 Q N 2.031 122.006 119.800 0.293 0.000 2.432 410 Q HA 0.225 4.563 4.340 -0.003 0.000 0.264 410 Q C 0.109 176.364 176.000 0.425 0.000 1.035 410 Q CA 0.429 56.431 55.803 0.331 0.000 0.908 410 Q CB 0.359 29.324 28.738 0.378 0.000 1.280 410 Q HN 0.625 nan 8.270 nan 0.000 0.455 411 E N 0.580 120.938 120.200 0.265 0.000 2.232 411 E HA 0.279 4.627 4.350 -0.003 0.000 0.265 411 E C -0.480 176.133 176.600 0.022 0.000 1.001 411 E CA -0.631 55.856 56.400 0.145 0.000 0.870 411 E CB 0.927 30.673 29.700 0.076 0.000 1.175 411 E HN 0.477 nan 8.360 nan 0.000 0.407 412 H N 0.291 119.193 119.070 -0.281 0.000 2.757 412 H HA 0.103 4.658 4.556 -0.003 0.000 0.370 412 H C 0.231 175.505 175.328 -0.090 0.000 1.172 412 H CA -0.051 55.780 56.048 -0.361 0.000 1.426 412 H CB 0.754 30.281 29.762 -0.392 0.000 1.438 412 H HN 0.446 nan 8.280 nan 0.000 0.612 413 T N -1.372 113.255 114.554 0.122 0.000 2.916 413 T HA 0.381 4.730 4.350 -0.003 0.000 0.292 413 T C 1.025 175.871 174.700 0.243 0.000 1.055 413 T CA -0.644 61.551 62.100 0.158 0.000 1.009 413 T CB 1.755 70.701 68.868 0.131 0.000 1.118 413 T HN 0.624 nan 8.240 nan 0.000 0.497 414 G N 0.284 109.230 108.800 0.245 0.000 3.189 414 G HA2 0.252 4.211 3.960 -0.003 0.000 0.225 414 G HA3 0.252 4.211 3.960 -0.003 0.000 0.225 414 G C 0.520 175.570 174.900 0.251 0.000 1.159 414 G CA -0.231 45.058 45.100 0.315 0.000 0.763 414 G HN 0.850 nan 8.290 nan 0.000 0.549 415 S N 0.720 116.564 115.700 0.240 0.000 2.552 415 S HA 0.153 4.622 4.470 -0.003 0.000 0.289 415 S C 0.955 175.726 174.600 0.284 0.000 1.304 415 S CA -0.494 57.820 58.200 0.189 0.000 1.063 415 S CB 0.366 63.662 63.200 0.160 0.000 0.848 415 S HN 0.638 nan 8.310 nan 0.000 0.499 416 Q N 3.127 123.025 119.800 0.164 0.000 2.432 416 Q HA 0.395 4.734 4.340 -0.003 0.000 0.264 416 Q C -0.568 175.591 176.000 0.264 0.000 1.035 416 Q CA -0.253 55.676 55.803 0.210 0.000 0.908 416 Q CB 0.210 29.029 28.738 0.136 0.000 1.280 416 Q HN 0.563 nan 8.270 nan 0.000 0.455 417 L N -1.931 119.477 121.223 0.308 0.000 2.479 417 L HA 0.590 4.928 4.340 -0.003 0.000 0.255 417 L C -0.500 176.441 176.870 0.118 0.000 1.026 417 L CA -1.373 53.584 54.840 0.195 0.000 0.842 417 L CB 1.515 43.684 42.059 0.183 0.000 1.444 417 L HN 0.752 nan 8.230 nan 0.000 0.409 418 R N 0.944 121.460 120.500 0.028 0.000 2.640 418 R HA 0.504 4.842 4.340 -0.003 0.000 0.270 418 R C -0.977 175.216 176.300 -0.178 0.000 1.024 418 R CA 0.149 56.221 56.100 -0.047 0.000 1.085 418 R CB 0.324 30.602 30.300 -0.036 0.000 0.963 418 R HN 0.853 nan 8.270 nan 0.000 0.426 419 I N 2.788 123.221 120.570 -0.229 0.000 2.582 419 I HA 0.596 4.764 4.170 -0.003 0.000 0.292 419 I C -1.538 174.478 176.117 -0.169 0.000 1.066 419 I CA -0.485 60.614 61.300 -0.334 0.000 1.053 419 I CB 2.004 39.653 38.000 -0.586 0.000 1.241 419 I HN 0.816 nan 8.210 nan 0.000 0.421 420 A N 5.685 128.421 122.820 -0.141 0.000 2.449 420 A HA 0.989 5.307 4.320 -0.003 0.000 0.302 420 A C -1.378 176.178 177.584 -0.047 0.000 1.048 420 A CA -0.184 51.813 52.037 -0.067 0.000 0.708 420 A CB 1.758 20.728 19.000 -0.050 0.000 1.274 420 A HN 1.106 nan 8.150 nan 0.000 0.410 421 A N 0.424 123.245 122.820 0.001 0.000 2.594 421 A HA 0.821 5.139 4.320 -0.003 0.000 0.291 421 A C -1.748 175.901 177.584 0.108 0.000 1.105 421 A CA -0.446 51.609 52.037 0.030 0.000 0.694 421 A CB 1.237 20.238 19.000 0.001 0.000 1.291 421 A HN 1.920 nan 8.150 nan 0.000 0.410 422 Y N 0.185 120.474 120.300 -0.019 0.000 2.457 422 Y HA 0.610 5.158 4.550 -0.003 0.000 0.343 422 Y C 0.238 176.136 175.900 -0.004 0.000 0.994 422 Y CA 0.519 58.614 58.100 -0.008 0.000 1.031 422 Y CB 1.717 40.174 38.460 -0.005 0.000 1.246 422 Y HN 2.284 nan 8.280 nan 0.000 0.449 423 G N 4.487 112.806 108.800 -0.800 0.000 2.422 423 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.607 423 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.607 423 G C -3.202 171.534 174.900 -0.273 0.000 1.270 423 G CA -0.942 43.801 45.100 -0.594 0.000 0.992 423 G HN 0.550 nan 8.290 nan 0.000 0.499 424 P HA 0.180 nan 4.420 nan 0.000 0.261 424 P C 0.406 177.736 177.300 0.051 0.000 1.183 424 P CA 1.120 64.175 63.100 -0.074 0.000 0.761 424 P CB -0.110 31.597 31.700 0.011 0.000 0.785 425 H N 1.011 120.037 119.070 -0.074 0.000 3.415 425 H HA -0.214 4.340 4.556 -0.003 0.000 0.213 425 H C 1.334 176.636 175.328 -0.044 0.000 1.091 425 H CA 0.950 56.970 56.048 -0.047 0.000 1.182 425 H CB -1.801 27.940 29.762 -0.035 0.000 1.160 425 H HN 0.586 nan 8.280 nan 0.000 0.319 426 A N 0.924 123.742 122.820 -0.003 0.000 2.131 426 A HA 0.061 4.380 4.320 -0.003 0.000 0.220 426 A C 2.515 180.100 177.584 0.001 0.000 1.158 426 A CA 1.815 53.847 52.037 -0.009 0.000 0.665 426 A CB -0.517 18.452 19.000 -0.051 0.000 0.795 426 A HN 0.585 nan 8.150 nan 0.000 0.460 427 A N 0.226 123.039 122.820 -0.011 0.000 2.125 427 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 427 A C 1.584 179.183 177.584 0.024 0.000 1.156 427 A CA 1.264 53.300 52.037 -0.003 0.000 0.671 427 A CB -0.489 18.497 19.000 -0.023 0.000 0.794 427 A HN 0.574 nan 8.150 nan 0.000 0.459 428 N N 0.173 118.901 118.700 0.047 0.000 2.515 428 N HA -0.041 4.697 4.740 -0.003 0.000 0.191 428 N C 1.325 176.875 175.510 0.067 0.000 1.182 428 N CA 1.271 54.362 53.050 0.068 0.000 0.879 428 N CB 0.446 38.991 38.487 0.098 0.000 0.984 428 N HN 0.586 nan 8.380 nan 0.000 0.453 429 V N -3.070 116.870 119.914 0.044 0.000 3.661 429 V HA 0.212 4.330 4.120 -0.003 0.000 0.271 429 V C 0.833 176.944 176.094 0.029 0.000 1.315 429 V CA -0.084 62.235 62.300 0.031 0.000 1.072 429 V CB -0.122 31.696 31.823 -0.009 0.000 0.830 429 V HN -0.225 nan 8.190 nan 0.000 0.443 430 V N 2.745 122.677 119.914 0.030 0.000 2.715 430 V HA 0.709 4.827 4.120 -0.003 0.000 0.299 430 V C 1.283 177.402 176.094 0.042 0.000 1.054 430 V CA 0.875 63.193 62.300 0.030 0.000 1.077 430 V CB -0.283 31.554 31.823 0.023 0.000 0.972 430 V HN 1.076 nan 8.190 nan 0.000 0.484 431 G N 3.177 112.003 108.800 0.043 0.000 2.568 431 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.222 431 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.222 431 G C -0.924 174.018 174.900 0.070 0.000 1.321 431 G CA -0.018 45.113 45.100 0.051 0.000 0.893 431 G HN 1.171 nan 8.290 nan 0.000 0.569 432 L N 1.598 122.866 121.223 0.076 0.000 2.275 432 L HA 0.798 5.136 4.340 -0.003 0.000 0.288 432 L C 0.926 177.865 176.870 0.114 0.000 1.046 432 L CA 1.005 55.904 54.840 0.098 0.000 0.805 432 L CB 1.389 43.497 42.059 0.083 0.000 1.193 432 L HN 1.605 nan 8.230 nan 0.000 0.426 433 T N 0.287 114.936 114.554 0.159 0.000 2.812 433 T HA 0.587 4.935 4.350 -0.003 0.000 0.294 433 T C -1.030 173.784 174.700 0.190 0.000 1.159 433 T CA -0.829 61.374 62.100 0.172 0.000 1.008 433 T CB 1.460 70.441 68.868 0.188 0.000 1.289 433 T HN 0.570 nan 8.240 nan 0.000 0.514 434 D N -0.958 119.529 120.400 0.144 0.000 2.269 434 D HA 0.310 4.948 4.640 -0.003 0.000 0.244 434 D C 1.207 177.496 176.300 -0.018 0.000 0.992 434 D CA -0.646 53.370 54.000 0.028 0.000 0.894 434 D CB 2.170 42.976 40.800 0.011 0.000 1.248 434 D HN 0.692 nan 8.370 nan 0.000 0.468 435 Q N 0.467 120.085 119.800 -0.304 0.000 2.248 435 Q HA -0.191 4.147 4.340 -0.003 0.000 0.208 435 Q C 1.412 177.454 176.000 0.069 0.000 0.984 435 Q CA 2.179 57.802 55.803 -0.300 0.000 0.875 435 Q CB -0.029 28.467 28.738 -0.404 0.000 0.910 435 Q HN 0.724 nan 8.270 nan 0.000 0.433 436 T N -2.330 112.248 114.554 0.039 0.000 2.951 436 T HA -0.107 4.241 4.350 -0.003 0.000 0.268 436 T C 1.245 176.139 174.700 0.324 0.000 1.073 436 T CA 1.110 63.305 62.100 0.158 0.000 1.134 436 T CB -0.199 68.727 68.868 0.097 0.000 0.884 436 T HN 0.261 nan 8.240 nan 0.000 0.479 437 D N 1.106 121.660 120.400 0.256 0.000 2.178 437 D HA -0.052 4.587 4.640 -0.003 0.000 0.201 437 D C 1.992 178.484 176.300 0.320 0.000 0.980 437 D CA 0.695 54.874 54.000 0.297 0.000 0.842 437 D CB -0.176 40.747 40.800 0.205 0.000 0.948 437 D HN 0.271 nan 8.370 nan 0.000 0.472 438 L N 0.792 122.208 121.223 0.322 0.000 2.013 438 L HA -0.187 4.151 4.340 -0.003 0.000 0.212 438 L C 2.143 179.163 176.870 0.250 0.000 1.073 438 L CA 1.441 56.453 54.840 0.286 0.000 0.753 438 L CB -1.032 41.236 42.059 0.348 0.000 0.890 438 L HN -0.035 nan 8.230 nan 0.000 0.432 439 F N -0.626 119.413 119.950 0.149 0.000 2.043 439 F HA -0.351 4.175 4.527 -0.003 0.000 0.297 439 F C 2.216 177.951 175.800 -0.108 0.000 1.121 439 F CA 2.086 60.076 58.000 -0.017 0.000 1.199 439 F CB -0.855 38.036 39.000 -0.182 0.000 0.968 439 F HN 0.174 nan 8.300 nan 0.000 0.478 440 Y N 0.593 120.908 120.300 0.025 0.000 2.207 440 Y HA -0.224 4.324 4.550 -0.003 0.000 0.287 440 Y C 2.748 178.558 175.900 -0.149 0.000 1.156 440 Y CA 2.032 60.068 58.100 -0.106 0.000 1.182 440 Y CB -1.336 37.183 38.460 0.099 0.000 0.979 440 Y HN 0.088 nan 8.280 nan 0.000 0.521 441 T N 0.069 114.662 114.554 0.065 0.000 2.737 441 T HA -0.191 4.157 4.350 -0.003 0.000 0.265 441 T C 1.880 176.522 174.700 -0.097 0.000 1.038 441 T CA 1.790 63.899 62.100 0.015 0.000 1.144 441 T CB -0.327 68.585 68.868 0.073 0.000 0.866 441 T HN 0.298 nan 8.240 nan 0.000 0.434 442 M N 1.111 120.644 119.600 -0.113 0.000 2.229 442 M HA -0.022 4.456 4.480 -0.003 0.000 0.264 442 M C 2.350 178.507 176.300 -0.239 0.000 1.063 442 M CA 1.341 56.565 55.300 -0.126 0.000 1.114 442 M CB -0.477 32.107 32.600 -0.027 0.000 1.387 442 M HN 0.182 nan 8.290 nan 0.000 0.420 443 K N 1.363 121.520 120.400 -0.405 0.000 2.103 443 K HA -0.041 4.277 4.320 -0.003 0.000 0.204 443 K C 1.964 178.401 176.600 -0.271 0.000 1.052 443 K CA 1.432 57.457 56.287 -0.436 0.000 0.945 443 K CB -0.119 31.925 32.500 -0.759 0.000 0.722 443 K HN 0.222 nan 8.250 nan 0.000 0.443 444 A N 1.223 123.905 122.820 -0.230 0.000 1.968 444 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 444 A C 2.369 179.766 177.584 -0.312 0.000 1.169 444 A CA 1.300 53.224 52.037 -0.189 0.000 0.638 444 A CB -0.613 18.316 19.000 -0.119 0.000 0.812 444 A HN 0.494 nan 8.150 nan 0.000 0.446 445 A N -0.036 122.524 122.820 -0.433 0.000 1.877 445 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 445 A C 2.050 179.471 177.584 -0.271 0.000 1.186 445 A CA 1.548 53.231 52.037 -0.589 0.000 0.620 445 A CB -0.571 18.189 19.000 -0.398 0.000 0.822 445 A HN 0.459 nan 8.150 nan 0.000 0.443 446 L N -1.086 120.028 121.223 -0.181 0.000 2.418 446 L HA 0.151 4.489 4.340 -0.003 0.000 0.218 446 L C 1.530 178.347 176.870 -0.089 0.000 1.125 446 L CA 0.452 55.229 54.840 -0.104 0.000 0.835 446 L CB -0.434 41.575 42.059 -0.083 0.000 0.953 446 L HN 0.595 nan 8.230 nan 0.000 0.454 447 G N 1.301 110.032 108.800 -0.115 0.000 2.314 447 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.292 447 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.292 447 G C -0.287 174.577 174.900 -0.059 0.000 1.059 447 G CA -0.332 44.721 45.100 -0.077 0.000 0.982 447 G HN 0.060 nan 8.290 nan 0.000 0.505 448 L N 0.068 121.241 121.223 -0.083 0.000 2.313 448 L HA 0.568 4.906 4.340 -0.003 0.000 0.282 448 L C 0.742 177.585 176.870 -0.045 0.000 1.092 448 L CA 0.438 55.236 54.840 -0.069 0.000 0.831 448 L CB 1.000 42.993 42.059 -0.109 0.000 1.159 448 L HN 0.380 nan 8.230 nan 0.000 0.442 449 K N 0.000 120.389 120.400 -0.018 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.288 56.287 0.002 0.000 0.838 449 K CB 0.000 32.503 32.500 0.005 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543