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 1aja_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQGATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAE ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASXXXXX XXANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYXXXXXXXX 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 0.000 174.697 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 P HA 0.077 nan 4.420 nan 0.000 0.245 2 P C -0.462 176.839 177.300 0.003 0.000 1.347 2 P CA 0.231 63.331 63.100 0.001 0.000 1.314 2 P CB -0.020 31.680 31.700 0.000 0.000 1.679 3 E N 4.497 124.702 120.200 0.007 0.000 2.001 3 E HA 0.203 4.551 4.350 -0.003 0.000 0.279 3 E C 0.259 176.890 176.600 0.051 0.000 1.045 3 E CA -0.582 55.825 56.400 0.012 0.000 0.833 3 E CB -0.122 29.580 29.700 0.004 0.000 1.077 3 E HN 0.295 nan 8.360 nan 0.000 0.397 4 M N 4.484 124.117 119.600 0.055 0.000 4.033 4 M HA -0.189 4.289 4.480 -0.003 0.000 0.159 4 M C -2.063 174.388 176.300 0.252 0.000 1.531 4 M CA -0.105 55.276 55.300 0.135 0.000 1.093 4 M CB -0.948 31.682 32.600 0.049 0.000 1.347 4 M HN 0.362 nan 8.290 nan 0.000 0.205 5 P HA 0.464 nan 4.420 nan 0.000 0.274 5 P C -0.323 177.048 177.300 0.117 0.000 1.231 5 P CA -0.535 62.635 63.100 0.116 0.000 0.790 5 P CB 0.994 32.737 31.700 0.072 0.000 0.951 6 V N 2.606 122.506 119.914 -0.024 0.000 2.850 6 V HA 0.243 4.361 4.120 -0.003 0.000 0.315 6 V C 0.490 176.595 176.094 0.018 0.000 1.064 6 V CA -1.013 61.225 62.300 -0.102 0.000 0.979 6 V CB 1.440 33.101 31.823 -0.270 0.000 1.039 6 V HN 0.340 nan 8.190 nan 0.000 0.452 7 L N 3.842 125.112 121.223 0.078 0.000 2.515 7 L HA 0.134 4.472 4.340 -0.003 0.000 0.281 7 L C 1.727 178.723 176.870 0.209 0.000 1.131 7 L CA 0.074 54.989 54.840 0.126 0.000 0.905 7 L CB -0.171 42.002 42.059 0.189 0.000 1.246 7 L HN 0.881 nan 8.230 nan 0.000 0.463 8 E N 3.279 123.520 120.200 0.068 0.000 2.055 8 E HA -0.284 4.064 4.350 -0.003 0.000 0.209 8 E C 0.438 177.009 176.600 -0.049 0.000 1.036 8 E CA 1.546 57.964 56.400 0.029 0.000 0.849 8 E CB -0.114 29.569 29.700 -0.027 0.000 0.767 8 E HN 0.641 nan 8.360 nan 0.000 0.461 9 N N -1.297 117.189 118.700 -0.355 0.000 2.600 9 N HA 0.153 4.891 4.740 -0.003 0.000 0.272 9 N C -1.286 173.711 175.510 -0.855 0.000 1.095 9 N CA -0.514 52.082 53.050 -0.758 0.000 0.993 9 N CB 1.442 39.725 38.487 -0.340 0.000 1.603 9 N HN -0.028 nan 8.380 nan 0.000 0.526 10 R N 1.663 121.284 120.500 -1.465 0.000 2.659 10 R HA 0.432 4.770 4.340 -0.003 0.000 0.418 10 R C -0.435 175.607 176.300 -0.429 0.000 1.076 10 R CA -0.293 55.408 56.100 -0.664 0.000 1.093 10 R CB 0.605 30.706 30.300 -0.331 0.000 1.400 10 R HN 0.543 nan 8.270 nan 0.000 0.583 11 A N 0.781 123.352 122.820 -0.416 0.000 2.332 11 A HA 0.639 4.957 4.320 -0.003 0.000 0.258 11 A C 0.288 177.805 177.584 -0.111 0.000 1.087 11 A CA -0.240 51.709 52.037 -0.145 0.000 0.802 11 A CB 0.412 19.360 19.000 -0.087 0.000 1.042 11 A HN 0.334 nan 8.150 nan 0.000 0.489 12 A N 0.540 123.324 122.820 -0.060 0.000 2.561 12 A HA 0.202 4.520 4.320 -0.003 0.000 0.251 12 A C 0.889 178.440 177.584 -0.055 0.000 1.062 12 A CA 0.285 52.292 52.037 -0.049 0.000 0.761 12 A CB -0.132 18.848 19.000 -0.033 0.000 0.986 12 A HN 0.863 nan 8.150 nan 0.000 0.510 13 Q N 1.581 121.348 119.800 -0.055 0.000 2.297 13 Q HA 0.173 4.511 4.340 -0.003 0.000 0.204 13 Q C 1.150 177.126 176.000 -0.040 0.000 0.962 13 Q CA 1.826 57.596 55.803 -0.054 0.000 0.879 13 Q CB 0.138 28.845 28.738 -0.052 0.000 0.947 13 Q HN 0.995 nan 8.270 nan 0.000 0.462 14 G N -1.342 107.438 108.800 -0.033 0.000 3.111 14 G HA2 0.120 4.078 3.960 -0.003 0.000 0.158 14 G HA3 0.120 4.078 3.960 -0.003 0.000 0.158 14 G C -1.488 173.397 174.900 -0.024 0.000 1.161 14 G CA -0.344 44.739 45.100 -0.027 0.000 1.025 14 G HN 0.072 nan 8.290 nan 0.000 0.619 15 D N 1.141 121.528 120.400 -0.021 0.000 2.365 15 D HA 0.225 4.863 4.640 -0.003 0.000 0.237 15 D C 2.021 178.310 176.300 -0.018 0.000 1.190 15 D CA -0.473 53.516 54.000 -0.019 0.000 0.867 15 D CB 0.436 41.226 40.800 -0.017 0.000 1.050 15 D HN 0.448 nan 8.370 nan 0.000 0.491 16 I N 1.383 121.941 120.570 -0.019 0.000 2.502 16 I HA -0.216 3.952 4.170 -0.003 0.000 0.258 16 I C 1.562 177.671 176.117 -0.015 0.000 1.172 16 I CA 1.521 62.811 61.300 -0.017 0.000 1.430 16 I CB -0.863 37.126 38.000 -0.018 0.000 1.086 16 I HN 0.370 nan 8.210 nan 0.000 0.440 17 T N -1.143 113.402 114.554 -0.014 0.000 3.085 17 T HA 0.447 4.795 4.350 -0.003 0.000 0.263 17 T C 0.824 175.517 174.700 -0.011 0.000 1.127 17 T CA 0.223 62.315 62.100 -0.012 0.000 1.103 17 T CB -0.280 68.581 68.868 -0.012 0.000 0.921 17 T HN 0.473 nan 8.240 nan 0.000 0.510 18 A N 2.022 124.835 122.820 -0.012 0.000 2.306 18 A HA 0.716 5.034 4.320 -0.003 0.000 0.330 18 A C -2.715 174.861 177.584 -0.012 0.000 1.146 18 A CA -2.280 49.750 52.037 -0.012 0.000 0.827 18 A CB 0.406 19.398 19.000 -0.013 0.000 1.178 18 A HN 0.172 nan 8.150 nan 0.000 0.490 19 P HA 0.238 nan 4.420 nan 0.000 0.261 19 P C 0.982 178.275 177.300 -0.012 0.000 1.183 19 P CA 2.036 65.130 63.100 -0.011 0.000 0.761 19 P CB 0.472 32.167 31.700 -0.009 0.000 0.785 20 G N 2.927 111.719 108.800 -0.013 0.000 2.184 20 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.264 20 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.264 20 G C 1.250 176.139 174.900 -0.019 0.000 0.975 20 G CA 0.347 45.437 45.100 -0.016 0.000 0.642 20 G HN 0.725 nan 8.290 nan 0.000 0.536 21 G N 0.343 109.132 108.800 -0.018 0.000 2.408 21 G HA2 0.290 4.248 3.960 -0.003 0.000 0.217 21 G HA3 0.290 4.248 3.960 -0.003 0.000 0.217 21 G C 1.615 176.501 174.900 -0.023 0.000 1.150 21 G CA 1.893 46.981 45.100 -0.020 0.000 0.776 21 G HN 1.605 nan 8.290 nan 0.000 0.542 22 A N -0.020 122.787 122.820 -0.021 0.000 2.379 22 A HA 0.424 4.742 4.320 -0.003 0.000 0.236 22 A C 1.164 178.734 177.584 -0.024 0.000 1.272 22 A CA -0.479 51.545 52.037 -0.021 0.000 0.886 22 A CB -0.043 18.948 19.000 -0.016 0.000 0.962 22 A HN 0.308 nan 8.150 nan 0.000 0.504 23 R N -0.108 120.376 120.500 -0.027 0.000 2.623 23 R HA 0.196 4.534 4.340 -0.003 0.000 0.271 23 R C 0.601 176.874 176.300 -0.045 0.000 1.043 23 R CA 0.211 56.293 56.100 -0.030 0.000 1.083 23 R CB 0.390 30.672 30.300 -0.030 0.000 0.974 23 R HN 0.371 nan 8.270 nan 0.000 0.436 24 R N 1.638 122.109 120.500 -0.048 0.000 2.335 24 R HA 0.207 4.545 4.340 -0.003 0.000 0.210 24 R C 0.068 176.315 176.300 -0.088 0.000 0.892 24 R CA 0.073 56.126 56.100 -0.078 0.000 1.048 24 R CB 0.411 30.675 30.300 -0.060 0.000 1.067 24 R HN 0.364 nan 8.270 nan 0.000 0.524 25 L N 0.982 122.169 121.223 -0.059 0.000 2.322 25 L HA 0.253 4.591 4.340 -0.003 0.000 0.279 25 L C 1.077 177.916 176.870 -0.051 0.000 1.036 25 L CA -0.302 54.506 54.840 -0.053 0.000 0.807 25 L CB 1.922 43.962 42.059 -0.032 0.000 1.226 25 L HN 0.065 nan 8.230 nan 0.000 0.433 26 T N -1.996 112.527 114.554 -0.052 0.000 3.134 26 T HA 0.513 4.861 4.350 -0.003 0.000 0.260 26 T C 0.442 175.123 174.700 -0.031 0.000 1.027 26 T CA 0.111 62.186 62.100 -0.043 0.000 0.913 26 T CB 0.321 69.160 68.868 -0.048 0.000 1.046 26 T HN 0.814 nan 8.240 nan 0.000 0.553 27 G N 0.618 109.403 108.800 -0.026 0.000 2.356 27 G HA2 0.377 4.335 3.960 -0.003 0.000 0.281 27 G HA3 0.377 4.335 3.960 -0.003 0.000 0.281 27 G C -2.200 172.691 174.900 -0.015 0.000 1.246 27 G CA -0.628 44.460 45.100 -0.019 0.000 0.889 27 G HN 0.283 nan 8.290 nan 0.000 0.486 28 D N -0.645 119.749 120.400 -0.010 0.000 2.232 28 D HA 0.524 5.162 4.640 -0.003 0.000 0.242 28 D C 1.063 177.360 176.300 -0.004 0.000 1.093 28 D CA -0.371 53.626 54.000 -0.006 0.000 0.845 28 D CB 1.541 42.338 40.800 -0.005 0.000 1.124 28 D HN 0.143 nan 8.370 nan 0.000 0.467 29 Q N 1.694 121.493 119.800 -0.001 0.000 2.435 29 Q HA -0.020 4.318 4.340 -0.003 0.000 0.207 29 Q C 1.648 177.652 176.000 0.006 0.000 0.956 29 Q CA 0.699 56.504 55.803 0.003 0.000 0.917 29 Q CB -0.237 28.506 28.738 0.007 0.000 0.997 29 Q HN 0.634 nan 8.270 nan 0.000 0.497 30 T N 0.184 114.740 114.554 0.003 0.000 2.653 30 T HA -0.230 4.118 4.350 -0.003 0.000 0.268 30 T C 1.640 176.343 174.700 0.003 0.000 1.035 30 T CA 1.689 63.791 62.100 0.003 0.000 1.154 30 T CB -0.205 68.664 68.868 0.001 0.000 0.862 30 T HN 0.427 nan 8.240 nan 0.000 0.441 31 A N 0.663 123.484 122.820 0.003 0.000 2.072 31 A HA 0.529 4.847 4.320 -0.003 0.000 0.216 31 A C 2.554 180.142 177.584 0.007 0.000 1.156 31 A CA 1.178 53.217 52.037 0.003 0.000 0.701 31 A CB -0.719 18.282 19.000 0.001 0.000 0.816 31 A HN 0.480 nan 8.150 nan 0.000 0.458 32 A N -0.143 122.682 122.820 0.010 0.000 1.858 32 A HA -0.026 4.292 4.320 -0.003 0.000 0.216 32 A C 2.028 179.626 177.584 0.023 0.000 1.190 32 A CA 1.673 53.721 52.037 0.018 0.000 0.617 32 A CB -0.621 18.391 19.000 0.019 0.000 0.827 32 A HN 0.425 nan 8.150 nan 0.000 0.443 33 L N -0.305 120.930 121.223 0.019 0.000 2.017 33 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 33 L C 2.560 179.436 176.870 0.008 0.000 1.073 33 L CA 1.900 56.751 54.840 0.019 0.000 0.745 33 L CB -0.661 41.407 42.059 0.016 0.000 0.894 33 L HN 0.348 nan 8.230 nan 0.000 0.432 34 R N -0.580 119.922 120.500 0.003 0.000 2.117 34 R HA -0.177 4.161 4.340 -0.003 0.000 0.243 34 R C 1.599 177.895 176.300 -0.007 0.000 1.143 34 R CA 1.630 57.728 56.100 -0.004 0.000 0.968 34 R CB -0.316 29.982 30.300 -0.004 0.000 0.863 34 R HN 0.419 nan 8.270 nan 0.000 0.444 35 D N -0.717 119.683 120.400 0.000 0.000 2.347 35 D HA -0.002 4.636 4.640 -0.003 0.000 0.213 35 D C 1.344 177.643 176.300 -0.002 0.000 0.985 35 D CA 0.695 54.694 54.000 -0.001 0.000 0.879 35 D CB 0.201 41.006 40.800 0.008 0.000 0.919 35 D HN 0.062 nan 8.370 nan 0.000 0.526 36 S N 0.239 115.943 115.700 0.006 0.000 2.481 36 S HA -0.021 4.447 4.470 -0.003 0.000 0.231 36 S C 0.709 175.281 174.600 -0.046 0.000 0.996 36 S CA 0.083 58.283 58.200 -0.000 0.000 0.942 36 S CB 0.280 63.500 63.200 0.033 0.000 0.768 36 S HN 0.107 nan 8.310 nan 0.000 0.520 37 L N 2.440 123.637 121.223 -0.043 0.000 2.295 37 L HA 0.456 4.794 4.340 -0.003 0.000 0.288 37 L C 0.249 177.070 176.870 -0.082 0.000 1.079 37 L CA -0.003 54.800 54.840 -0.062 0.000 0.830 37 L CB 0.113 42.144 42.059 -0.047 0.000 1.200 37 L HN -0.036 nan 8.230 nan 0.000 0.438 38 S N 1.452 117.084 115.700 -0.113 0.000 2.538 38 S HA 0.501 4.969 4.470 -0.003 0.000 0.288 38 S C 0.278 174.760 174.600 -0.196 0.000 1.108 38 S CA -0.673 57.453 58.200 -0.124 0.000 0.971 38 S CB 1.155 64.290 63.200 -0.107 0.000 1.041 38 S HN 0.659 nan 8.310 nan 0.000 0.483 39 D N 2.434 122.703 120.400 -0.219 0.000 2.369 39 D HA 0.157 4.795 4.640 -0.003 0.000 0.211 39 D C 0.168 176.307 176.300 -0.268 0.000 1.077 39 D CA -0.067 53.689 54.000 -0.407 0.000 0.842 39 D CB 0.069 40.693 40.800 -0.294 0.000 0.947 39 D HN 0.187 nan 8.370 nan 0.000 0.509 40 K N 1.479 121.823 120.400 -0.092 0.000 2.402 40 K HA 0.157 4.475 4.320 -0.003 0.000 0.265 40 K C -2.278 174.397 176.600 0.126 0.000 0.978 40 K CA -1.572 54.721 56.287 0.011 0.000 0.913 40 K CB -0.745 31.747 32.500 -0.013 0.000 0.954 40 K HN 0.102 nan 8.250 nan 0.000 0.511 41 P HA 0.076 nan 4.420 nan 0.000 0.271 41 P C -1.013 176.308 177.300 0.035 0.000 1.216 41 P CA -0.072 63.080 63.100 0.086 0.000 0.771 41 P CB 0.686 32.402 31.700 0.027 0.000 0.864 42 A N 3.508 126.322 122.820 -0.009 0.000 2.354 42 A HA 0.132 4.450 4.320 -0.003 0.000 0.281 42 A C 1.401 178.947 177.584 -0.063 0.000 1.174 42 A CA -0.182 51.831 52.037 -0.039 0.000 0.828 42 A CB -0.110 18.849 19.000 -0.069 0.000 1.099 42 A HN 0.585 nan 8.150 nan 0.000 0.516 43 K N 2.019 122.381 120.400 -0.063 0.000 2.167 43 K HA -0.024 4.294 4.320 -0.003 0.000 0.203 43 K C 0.069 176.593 176.600 -0.127 0.000 1.052 43 K CA 1.020 57.269 56.287 -0.063 0.000 0.956 43 K CB 0.003 32.481 32.500 -0.036 0.000 0.735 43 K HN 0.855 nan 8.250 nan 0.000 0.451 44 N N -0.195 118.378 118.700 -0.210 0.000 2.455 44 N HA 0.355 5.093 4.740 -0.003 0.000 0.278 44 N C -1.158 174.164 175.510 -0.313 0.000 1.291 44 N CA -0.570 52.206 53.050 -0.457 0.000 0.780 44 N CB 2.058 39.913 38.487 -1.052 0.000 1.520 44 N HN -0.078 nan 8.380 nan 0.000 0.486 45 I N 1.295 121.690 120.570 -0.292 0.000 2.619 45 I HA 0.467 4.635 4.170 -0.003 0.000 0.292 45 I C -0.806 175.214 176.117 -0.161 0.000 1.100 45 I CA -0.610 60.624 61.300 -0.110 0.000 1.043 45 I CB 2.357 40.410 38.000 0.089 0.000 1.239 45 I HN 0.281 nan 8.210 nan 0.000 0.420 46 I N 6.492 127.005 120.570 -0.095 0.000 2.466 46 I HA 0.430 4.598 4.170 -0.003 0.000 0.289 46 I C -0.990 175.059 176.117 -0.113 0.000 1.026 46 I CA -0.603 60.644 61.300 -0.089 0.000 1.078 46 I CB 2.318 40.339 38.000 0.036 0.000 1.249 46 I HN 0.314 nan 8.210 nan 0.000 0.429 47 L N 7.078 128.191 121.223 -0.184 0.000 2.349 47 L HA 0.547 4.885 4.340 -0.003 0.000 0.278 47 L C -1.477 175.303 176.870 -0.149 0.000 0.996 47 L CA -0.723 54.032 54.840 -0.142 0.000 0.825 47 L CB 1.611 43.609 42.059 -0.103 0.000 1.243 47 L HN 0.435 nan 8.230 nan 0.000 0.412 48 L N 5.979 127.116 121.223 -0.144 0.000 2.322 48 L HA 0.551 4.889 4.340 -0.003 0.000 0.281 48 L C -0.219 176.549 176.870 -0.169 0.000 1.014 48 L CA -0.530 54.229 54.840 -0.134 0.000 0.815 48 L CB 1.958 43.945 42.059 -0.120 0.000 1.247 48 L HN 0.467 nan 8.230 nan 0.000 0.421 49 I N 2.193 122.675 120.570 -0.147 0.000 2.466 49 I HA 0.407 4.575 4.170 -0.003 0.000 0.289 49 I C 0.544 176.601 176.117 -0.100 0.000 1.026 49 I CA -0.339 60.862 61.300 -0.166 0.000 1.078 49 I CB 1.965 39.875 38.000 -0.150 0.000 1.249 49 I HN 0.584 nan 8.210 nan 0.000 0.429 50 G N 2.786 111.522 108.800 -0.106 0.000 2.322 50 G HA2 0.469 4.427 3.960 -0.003 0.000 0.309 50 G HA3 0.469 4.427 3.960 -0.003 0.000 0.309 50 G C -0.095 174.772 174.900 -0.056 0.000 1.121 50 G CA -0.349 44.697 45.100 -0.091 0.000 0.886 50 G HN 0.786 nan 8.290 nan 0.000 0.447 51 D N 0.741 121.130 120.400 -0.018 0.000 2.349 51 D HA 0.482 5.120 4.640 -0.003 0.000 0.266 51 D C 1.479 177.699 176.300 -0.134 0.000 1.293 51 D CA 0.464 54.473 54.000 0.015 0.000 0.926 51 D CB -0.101 40.755 40.800 0.093 0.000 1.090 51 D HN 1.819 nan 8.370 nan 0.000 0.502 52 G N 1.581 110.186 108.800 -0.325 0.000 2.136 52 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.242 52 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.242 52 G C 0.647 175.282 174.900 -0.442 0.000 0.989 52 G CA 0.298 44.840 45.100 -0.929 0.000 0.682 52 G HN 0.913 nan 8.290 nan 0.000 0.522 53 M N 2.048 121.520 119.600 -0.213 0.000 3.396 53 M HA 0.448 4.926 4.480 -0.003 0.000 0.255 53 M C 1.055 177.306 176.300 -0.081 0.000 1.398 53 M CA 0.426 55.651 55.300 -0.125 0.000 1.554 53 M CB -0.615 31.917 32.600 -0.114 0.000 1.070 53 M HN 0.280 nan 8.290 nan 0.000 0.587 54 G N 1.247 110.010 108.800 -0.062 0.000 2.588 54 G HA2 0.096 4.054 3.960 -0.003 0.000 0.281 54 G HA3 0.096 4.054 3.960 -0.003 0.000 0.281 54 G C 0.387 175.292 174.900 0.009 0.000 1.236 54 G CA -0.434 44.663 45.100 -0.004 0.000 0.969 54 G HN 0.627 nan 8.290 nan 0.000 0.504 55 D N -0.464 119.954 120.400 0.030 0.000 2.133 55 D HA -0.211 4.427 4.640 -0.003 0.000 0.192 55 D C 2.507 178.834 176.300 0.045 0.000 1.001 55 D CA 1.887 55.911 54.000 0.040 0.000 0.844 55 D CB -0.107 40.721 40.800 0.047 0.000 0.944 55 D HN 0.311 nan 8.370 nan 0.000 0.447 56 S N 0.208 115.931 115.700 0.039 0.000 2.383 56 S HA -0.194 4.274 4.470 -0.003 0.000 0.229 56 S C 1.719 176.344 174.600 0.041 0.000 1.030 56 S CA 1.359 59.579 58.200 0.035 0.000 1.002 56 S CB 0.054 63.268 63.200 0.022 0.000 0.829 56 S HN 0.100 nan 8.310 nan 0.000 0.467 57 E N 0.885 121.106 120.200 0.035 0.000 2.158 57 E HA 0.144 4.492 4.350 -0.003 0.000 0.191 57 E C 1.897 178.539 176.600 0.070 0.000 0.982 57 E CA 0.767 57.193 56.400 0.043 0.000 0.823 57 E CB -0.222 29.486 29.700 0.015 0.000 0.766 57 E HN 0.590 nan 8.360 nan 0.000 0.468 58 I N 0.521 121.133 120.570 0.069 0.000 2.252 58 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 58 I C 1.899 178.141 176.117 0.210 0.000 1.102 58 I CA 1.216 62.598 61.300 0.136 0.000 1.385 58 I CB -0.492 37.566 38.000 0.097 0.000 1.064 58 I HN 0.098 nan 8.210 nan 0.000 0.414 59 T N 1.059 115.692 114.554 0.130 0.000 2.708 59 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 59 T C 2.106 176.876 174.700 0.117 0.000 1.037 59 T CA 1.567 63.732 62.100 0.108 0.000 1.146 59 T CB -0.357 68.553 68.868 0.070 0.000 0.865 59 T HN 0.472 nan 8.240 nan 0.000 0.435 60 A N 1.259 124.148 122.820 0.115 0.000 1.972 60 A HA 0.202 4.520 4.320 -0.003 0.000 0.219 60 A C 2.574 180.278 177.584 0.201 0.000 1.169 60 A CA 1.726 53.842 52.037 0.131 0.000 0.635 60 A CB -0.913 18.147 19.000 0.100 0.000 0.810 60 A HN 0.514 nan 8.150 nan 0.000 0.446 61 A N -0.637 122.328 122.820 0.241 0.000 1.929 61 A HA -0.050 4.268 4.320 -0.003 0.000 0.216 61 A C 2.226 180.026 177.584 0.360 0.000 1.176 61 A CA 1.350 53.602 52.037 0.359 0.000 0.628 61 A CB -0.412 18.821 19.000 0.389 0.000 0.816 61 A HN 0.516 nan 8.150 nan 0.000 0.444 62 R N -0.133 120.476 120.500 0.183 0.000 2.062 62 R HA -0.153 4.185 4.340 -0.003 0.000 0.231 62 R C 1.874 178.124 176.300 -0.083 0.000 1.136 62 R CA 1.666 57.615 56.100 -0.252 0.000 0.948 62 R CB -0.351 29.822 30.300 -0.212 0.000 0.845 62 R HN 0.496 nan 8.270 nan 0.000 0.430 63 N N 0.069 118.784 118.700 0.026 0.000 2.060 63 N HA -0.256 4.482 4.740 -0.003 0.000 0.195 63 N C 1.508 177.054 175.510 0.060 0.000 1.028 63 N CA 1.638 54.710 53.050 0.038 0.000 0.861 63 N CB -0.700 37.830 38.487 0.072 0.000 1.029 63 N HN 0.323 nan 8.380 nan 0.000 0.428 64 Y N 0.721 121.057 120.300 0.060 0.000 2.109 64 Y HA -0.030 4.518 4.550 -0.003 0.000 0.285 64 Y C 2.248 178.200 175.900 0.087 0.000 1.131 64 Y CA 2.022 60.177 58.100 0.091 0.000 1.121 64 Y CB -0.434 38.132 38.460 0.177 0.000 0.987 64 Y HN 0.085 nan 8.280 nan 0.000 0.495 65 A N -0.914 122.061 122.820 0.258 0.000 2.081 65 A HA 0.046 4.364 4.320 -0.003 0.000 0.214 65 A C 1.736 179.331 177.584 0.019 0.000 1.158 65 A CA 1.305 53.481 52.037 0.231 0.000 0.724 65 A CB -0.095 19.191 19.000 0.475 0.000 0.826 65 A HN 0.502 nan 8.150 nan 0.000 0.463 66 E N -1.393 118.748 120.200 -0.098 0.000 2.508 66 E HA 0.308 4.656 4.350 -0.003 0.000 0.217 66 E C 0.701 177.233 176.600 -0.113 0.000 0.896 66 E CA 0.659 56.971 56.400 -0.146 0.000 1.118 66 E CB 0.699 30.206 29.700 -0.323 0.000 1.133 66 E HN 0.673 nan 8.360 nan 0.000 0.526 67 G N 1.251 109.988 108.800 -0.105 0.000 2.705 67 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.686 67 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.686 67 G C 0.795 175.656 174.900 -0.065 0.000 1.285 67 G CA -0.106 44.946 45.100 -0.080 0.000 0.800 67 G HN 0.214 nan 8.290 nan 0.000 0.611 68 A N 0.430 123.226 122.820 -0.041 0.000 1.986 68 A HA 0.250 4.568 4.320 -0.003 0.000 0.220 68 A C 2.544 180.114 177.584 -0.024 0.000 1.171 68 A CA 2.572 54.594 52.037 -0.025 0.000 0.640 68 A CB -0.414 18.578 19.000 -0.013 0.000 0.811 68 A HN 2.397 nan 8.150 nan 0.000 0.451 69 G N -0.997 107.787 108.800 -0.027 0.000 3.371 69 G HA2 0.436 4.394 3.960 -0.003 0.000 0.248 69 G HA3 0.436 4.394 3.960 -0.003 0.000 0.248 69 G C 0.650 175.540 174.900 -0.016 0.000 1.161 69 G CA 0.550 45.638 45.100 -0.020 0.000 0.796 69 G HN 0.704 nan 8.290 nan 0.000 0.539 70 G N -0.289 108.494 108.800 -0.028 0.000 2.508 70 G HA2 0.529 4.488 3.960 -0.003 0.000 0.278 70 G HA3 0.529 4.488 3.960 -0.003 0.000 0.278 70 G C -1.038 173.897 174.900 0.060 0.000 1.389 70 G CA -0.780 44.308 45.100 -0.019 0.000 1.050 70 G HN 0.476 nan 8.290 nan 0.000 0.522 71 F N -1.615 118.225 119.950 -0.184 0.000 2.652 71 F HA 0.529 5.054 4.527 -0.003 0.000 0.320 71 F C -2.099 173.633 175.800 -0.112 0.000 1.115 71 F CA -1.579 56.348 58.000 -0.123 0.000 1.053 71 F CB 0.982 39.956 39.000 -0.043 0.000 1.297 71 F HN 0.297 nan 8.300 nan 0.000 0.471 72 F N 5.517 125.229 119.950 -0.398 0.000 2.424 72 F HA 0.398 4.923 4.527 -0.003 0.000 0.356 72 F C 1.202 176.458 175.800 -0.906 0.000 1.110 72 F CA -0.421 57.317 58.000 -0.436 0.000 1.161 72 F CB 1.530 40.373 39.000 -0.261 0.000 1.115 72 F HN 0.496 nan 8.300 nan 0.000 0.507 73 K N 1.714 121.838 120.400 -0.461 0.000 2.442 73 K HA -0.008 4.310 4.320 -0.003 0.000 0.198 73 K C 1.818 178.235 176.600 -0.306 0.000 1.044 73 K CA 0.930 56.929 56.287 -0.479 0.000 0.948 73 K CB -0.221 32.208 32.500 -0.117 0.000 0.762 73 K HN 0.810 nan 8.250 nan 0.000 0.472 74 G N -0.155 108.510 108.800 -0.225 0.000 2.764 74 G HA2 0.006 3.964 3.960 -0.003 0.000 0.218 74 G HA3 0.006 3.964 3.960 -0.003 0.000 0.218 74 G C 1.382 176.177 174.900 -0.174 0.000 1.304 74 G CA -0.175 44.821 45.100 -0.173 0.000 0.847 74 G HN 0.096 nan 8.290 nan 0.000 0.610 75 I N 1.586 122.038 120.570 -0.197 0.000 2.248 75 I HA -0.153 4.015 4.170 -0.003 0.000 0.248 75 I C 1.362 177.436 176.117 -0.070 0.000 1.107 75 I CA 1.321 62.521 61.300 -0.167 0.000 1.373 75 I CB 0.012 37.828 38.000 -0.306 0.000 1.055 75 I HN 0.096 nan 8.210 nan 0.000 0.418 76 D N 0.345 120.705 120.400 -0.066 0.000 2.349 76 D HA 0.164 4.802 4.640 -0.003 0.000 0.214 76 D C 1.525 177.876 176.300 0.085 0.000 1.063 76 D CA 0.398 54.414 54.000 0.026 0.000 0.847 76 D CB 0.536 41.396 40.800 0.100 0.000 0.933 76 D HN 0.285 nan 8.370 nan 0.000 0.513 77 A N 0.171 122.978 122.820 -0.022 0.000 2.345 77 A HA 0.218 4.536 4.320 -0.003 0.000 0.225 77 A C 0.701 178.321 177.584 0.060 0.000 1.243 77 A CA -0.187 51.907 52.037 0.096 0.000 0.875 77 A CB -0.082 18.915 19.000 -0.005 0.000 0.929 77 A HN 0.088 nan 8.150 nan 0.000 0.502 78 L N 1.063 122.314 121.223 0.047 0.000 2.281 78 L HA 0.268 4.606 4.340 -0.003 0.000 0.285 78 L C -1.115 175.813 176.870 0.096 0.000 1.074 78 L CA -1.528 53.355 54.840 0.070 0.000 0.817 78 L CB 1.209 43.299 42.059 0.051 0.000 1.168 78 L HN 0.109 nan 8.230 nan 0.000 0.434 79 P HA -0.076 nan 4.420 nan 0.000 0.222 79 P C 0.158 177.505 177.300 0.078 0.000 1.153 79 P CA 0.980 64.145 63.100 0.109 0.000 0.798 79 P CB 0.526 32.308 31.700 0.137 0.000 0.796 80 L N 0.637 121.903 121.223 0.072 0.000 2.296 80 L HA 0.415 4.753 4.340 -0.003 0.000 0.286 80 L C 0.310 177.196 176.870 0.027 0.000 1.023 80 L CA -0.432 54.433 54.840 0.042 0.000 0.812 80 L CB 1.781 43.859 42.059 0.032 0.000 1.223 80 L HN -0.058 nan 8.230 nan 0.000 0.421 81 T N -0.353 114.213 114.554 0.021 0.000 2.909 81 T HA 0.890 5.238 4.350 -0.003 0.000 0.299 81 T C -0.272 174.432 174.700 0.007 0.000 1.073 81 T CA -0.642 61.463 62.100 0.007 0.000 0.999 81 T CB 2.433 71.311 68.868 0.018 0.000 1.098 81 T HN 0.748 nan 8.240 nan 0.000 0.477 82 G N 0.708 109.503 108.800 -0.008 0.000 2.682 82 G HA2 0.611 4.569 3.960 -0.003 0.000 0.303 82 G HA3 0.611 4.569 3.960 -0.003 0.000 0.303 82 G C -2.132 172.770 174.900 0.003 0.000 1.341 82 G CA -0.932 44.174 45.100 0.011 0.000 0.784 82 G HN 0.741 nan 8.290 nan 0.000 0.497 83 Q N -0.559 119.270 119.800 0.049 0.000 2.365 83 Q HA 0.658 4.996 4.340 -0.003 0.000 0.269 83 Q C -1.242 174.881 176.000 0.204 0.000 1.061 83 Q CA -0.790 55.067 55.803 0.090 0.000 0.816 83 Q CB 2.452 31.254 28.738 0.106 0.000 1.325 83 Q HN 0.712 nan 8.270 nan 0.000 0.446 84 Y N -2.006 118.354 120.300 0.100 0.000 2.576 84 Y HA 0.826 5.374 4.550 -0.003 0.000 0.346 84 Y C -0.555 175.421 175.900 0.126 0.000 1.018 84 Y CA -1.964 56.203 58.100 0.113 0.000 1.050 84 Y CB 0.206 38.737 38.460 0.119 0.000 1.280 84 Y HN 0.573 nan 8.280 nan 0.000 0.474 85 T N -0.225 114.412 114.554 0.138 0.000 2.913 85 T HA 0.489 4.837 4.350 -0.003 0.000 0.287 85 T C -0.544 174.031 174.700 -0.209 0.000 1.008 85 T CA -0.099 61.979 62.100 -0.037 0.000 1.067 85 T CB 0.701 69.650 68.868 0.134 0.000 0.996 85 T HN 0.990 nan 8.240 nan 0.000 0.513 86 H N -1.634 117.404 119.070 -0.053 0.000 3.038 86 H HA 0.290 4.844 4.556 -0.003 0.000 0.238 86 H C -0.535 174.718 175.328 -0.125 0.000 1.246 86 H CA -1.214 54.721 56.048 -0.189 0.000 0.966 86 H CB -1.446 28.250 29.762 -0.109 0.000 2.394 86 H HN 0.704 nan 8.280 nan 0.000 0.633 87 Y N 0.677 120.956 120.300 -0.035 0.000 2.578 87 Y HA 0.583 5.131 4.550 -0.003 0.000 0.339 87 Y C 0.455 176.338 175.900 -0.028 0.000 1.231 87 Y CA -0.785 57.313 58.100 -0.004 0.000 1.461 87 Y CB 0.412 38.853 38.460 -0.032 0.000 1.323 87 Y HN 0.344 nan 8.280 nan 0.000 0.590 88 A N 3.993 126.832 122.820 0.032 0.000 2.378 88 A HA 0.797 5.115 4.320 -0.003 0.000 0.293 88 A C -0.810 176.790 177.584 0.027 0.000 1.250 88 A CA -1.133 50.880 52.037 -0.040 0.000 0.915 88 A CB 0.501 19.488 19.000 -0.022 0.000 1.402 88 A HN 0.829 nan 8.150 nan 0.000 0.502 89 L N 0.683 121.910 121.223 0.006 0.000 2.342 89 L HA 0.371 4.709 4.340 -0.003 0.000 0.271 89 L C 0.033 176.914 176.870 0.019 0.000 1.008 89 L CA -0.936 53.914 54.840 0.016 0.000 0.818 89 L CB 1.493 43.559 42.059 0.012 0.000 1.296 89 L HN 0.784 nan 8.230 nan 0.000 0.427 90 N N 2.207 120.900 118.700 -0.012 0.000 2.497 90 N HA 0.026 4.764 4.740 -0.003 0.000 0.271 90 N C 0.489 175.985 175.510 -0.023 0.000 1.142 90 N CA 0.127 53.171 53.050 -0.011 0.000 0.965 90 N CB 1.594 40.063 38.487 -0.029 0.000 1.077 90 N HN 0.663 nan 8.380 nan 0.000 0.462 91 K N 2.859 123.228 120.400 -0.051 0.000 2.057 91 K HA -0.151 4.167 4.320 -0.003 0.000 0.207 91 K C 1.157 177.675 176.600 -0.137 0.000 1.049 91 K CA 1.251 57.440 56.287 -0.165 0.000 0.931 91 K CB 0.171 32.422 32.500 -0.416 0.000 0.714 91 K HN 0.319 nan 8.250 nan 0.000 0.440 92 K N 0.008 120.350 120.400 -0.096 0.000 2.167 92 K HA -0.036 4.282 4.320 -0.003 0.000 0.203 92 K C 1.785 178.364 176.600 -0.036 0.000 1.052 92 K CA 1.760 58.008 56.287 -0.065 0.000 0.956 92 K CB -0.054 32.415 32.500 -0.052 0.000 0.735 92 K HN 0.356 nan 8.250 nan 0.000 0.451 93 T N -4.402 110.134 114.554 -0.030 0.000 3.037 93 T HA 0.194 4.542 4.350 -0.003 0.000 0.252 93 T C 1.490 176.184 174.700 -0.010 0.000 1.073 93 T CA 0.481 62.572 62.100 -0.015 0.000 1.091 93 T CB 0.034 68.895 68.868 -0.013 0.000 0.935 93 T HN 0.233 nan 8.240 nan 0.000 0.488 94 G N 1.784 110.572 108.800 -0.021 0.000 2.175 94 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.265 94 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.265 94 G C 0.068 174.963 174.900 -0.007 0.000 0.979 94 G CA 0.539 45.631 45.100 -0.015 0.000 0.663 94 G HN 0.665 nan 8.290 nan 0.000 0.533 95 K N 0.578 120.966 120.400 -0.021 0.000 2.138 95 K HA 0.419 4.737 4.320 -0.003 0.000 0.251 95 K C -2.289 174.262 176.600 -0.081 0.000 1.015 95 K CA -1.750 54.514 56.287 -0.038 0.000 0.917 95 K CB 0.612 33.091 32.500 -0.036 0.000 1.021 95 K HN 0.020 nan 8.250 nan 0.000 0.485 96 P HA 0.012 nan 4.420 nan 0.000 0.271 96 P C -1.205 175.785 177.300 -0.516 0.000 1.218 96 P CA 0.070 62.999 63.100 -0.285 0.000 0.780 96 P CB 0.529 31.948 31.700 -0.469 0.000 0.901 97 D N 1.307 121.490 120.400 -0.362 0.000 2.469 97 D HA 0.158 4.796 4.640 -0.003 0.000 0.251 97 D C 0.180 176.346 176.300 -0.223 0.000 1.173 97 D CA -0.444 53.382 54.000 -0.290 0.000 0.882 97 D CB 0.493 41.249 40.800 -0.073 0.000 1.129 97 D HN 0.225 nan 8.370 nan 0.000 0.549 98 Y N 1.549 121.917 120.300 0.113 0.000 2.224 98 Y HA -0.019 4.529 4.550 -0.003 0.000 0.289 98 Y C 1.316 177.312 175.900 0.161 0.000 1.146 98 Y CA 0.569 58.741 58.100 0.121 0.000 1.182 98 Y CB 0.066 38.565 38.460 0.064 0.000 0.983 98 Y HN 0.183 nan 8.280 nan 0.000 0.524 99 V N 1.130 121.196 119.914 0.254 0.000 2.277 99 V HA 0.150 4.268 4.120 -0.003 0.000 0.269 99 V C 0.458 176.673 176.094 0.202 0.000 1.036 99 V CA -0.838 61.614 62.300 0.254 0.000 0.821 99 V CB 0.635 32.592 31.823 0.223 0.000 1.052 99 V HN 0.126 nan 8.190 nan 0.000 0.462 100 T N 3.686 118.370 114.554 0.217 0.000 2.748 100 T HA 0.148 4.496 4.350 -0.003 0.000 0.304 100 T C -0.006 174.710 174.700 0.027 0.000 1.041 100 T CA -0.201 61.949 62.100 0.083 0.000 1.033 100 T CB 0.602 69.488 68.868 0.030 0.000 0.995 100 T HN 0.931 nan 8.240 nan 0.000 0.536 101 D N 0.302 120.641 120.400 -0.102 0.000 2.592 101 D HA 0.333 4.971 4.640 -0.003 0.000 0.259 101 D C 0.926 177.000 176.300 -0.376 0.000 1.144 101 D CA -0.636 53.282 54.000 -0.138 0.000 1.080 101 D CB 0.769 41.551 40.800 -0.030 0.000 1.225 101 D HN 0.416 nan 8.370 nan 0.000 0.619 102 S N -0.580 114.957 115.700 -0.271 0.000 2.453 102 S HA 0.024 4.492 4.470 -0.003 0.000 0.231 102 S C 1.816 176.282 174.600 -0.223 0.000 1.005 102 S CA 0.810 58.866 58.200 -0.241 0.000 0.949 102 S CB -0.329 62.861 63.200 -0.017 0.000 0.774 102 S HN 0.642 nan 8.310 nan 0.000 0.510 103 A N 1.894 124.595 122.820 -0.197 0.000 1.872 103 A HA 0.287 4.605 4.320 -0.003 0.000 0.214 103 A C 2.387 179.784 177.584 -0.311 0.000 1.187 103 A CA 1.384 53.284 52.037 -0.229 0.000 0.614 103 A CB -1.141 17.749 19.000 -0.183 0.000 0.826 103 A HN 0.508 nan 8.150 nan 0.000 0.442 104 A N 0.381 123.027 122.820 -0.290 0.000 1.898 104 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 104 A C 2.492 179.882 177.584 -0.325 0.000 1.181 104 A CA 2.279 54.135 52.037 -0.301 0.000 0.620 104 A CB -0.932 17.931 19.000 -0.228 0.000 0.819 104 A HN 0.831 nan 8.150 nan 0.000 0.442 105 S N 0.512 116.022 115.700 -0.316 0.000 2.355 105 S HA 0.011 4.479 4.470 -0.003 0.000 0.222 105 S C 2.164 176.373 174.600 -0.652 0.000 1.031 105 S CA 1.243 59.265 58.200 -0.296 0.000 0.993 105 S CB -0.851 62.250 63.200 -0.165 0.000 0.859 105 S HN 0.884 nan 8.310 nan 0.000 0.453 106 A N 1.922 124.209 122.820 -0.889 0.000 1.940 106 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 106 A C 2.402 179.300 177.584 -1.144 0.000 1.176 106 A CA 2.151 53.282 52.037 -1.510 0.000 0.631 106 A CB -1.671 16.878 19.000 -0.753 0.000 0.814 106 A HN 0.556 nan 8.150 nan 0.000 0.446 107 T N 0.224 114.381 114.554 -0.661 0.000 2.746 107 T HA -0.009 4.340 4.350 -0.003 0.000 0.267 107 T C 2.249 176.688 174.700 -0.435 0.000 1.039 107 T CA 1.559 63.369 62.100 -0.483 0.000 1.142 107 T CB -0.480 68.162 68.868 -0.377 0.000 0.866 107 T HN 0.617 nan 8.240 nan 0.000 0.444 108 A N 1.388 123.979 122.820 -0.383 0.000 1.908 108 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 108 A C 2.154 179.682 177.584 -0.093 0.000 1.181 108 A CA 1.979 53.873 52.037 -0.238 0.000 0.627 108 A CB -1.026 17.857 19.000 -0.194 0.000 0.818 108 A HN 0.878 nan 8.150 nan 0.000 0.445 109 W N 0.625 121.900 121.300 -0.043 0.000 2.640 109 W HA 0.089 4.747 4.660 -0.003 0.000 0.268 109 W C 1.868 178.445 176.519 0.096 0.000 1.263 109 W CA 1.096 58.480 57.345 0.064 0.000 1.344 109 W CB -0.925 28.605 29.460 0.116 0.000 1.093 109 W HN 0.284 nan 8.180 nan 0.000 0.603 110 S N 0.020 115.607 115.700 -0.189 0.000 2.446 110 S HA -0.078 4.390 4.470 -0.003 0.000 0.225 110 S C 1.596 176.134 174.600 -0.103 0.000 1.016 110 S CA 1.360 59.552 58.200 -0.012 0.000 0.943 110 S CB -1.057 62.032 63.200 -0.183 0.000 0.786 110 S HN 0.407 nan 8.310 nan 0.000 0.508 111 T N -3.502 110.802 114.554 -0.417 0.000 2.955 111 T HA 0.525 4.873 4.350 -0.003 0.000 0.251 111 T C 1.484 175.357 174.700 -1.379 0.000 1.002 111 T CA 0.562 62.170 62.100 -0.819 0.000 0.970 111 T CB 0.049 68.667 68.868 -0.417 0.000 1.091 111 T HN 1.153 nan 8.240 nan 0.000 0.495 112 G N 0.751 109.086 108.800 -0.774 0.000 2.149 112 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.235 112 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.235 112 G C -0.065 174.707 174.900 -0.214 0.000 1.018 112 G CA 0.098 44.956 45.100 -0.404 0.000 0.728 112 G HN 1.220 nan 8.290 nan 0.000 0.508 113 V N -0.245 119.481 119.914 -0.312 0.000 2.760 113 V HA 0.691 4.809 4.120 -0.003 0.000 0.309 113 V C -0.167 175.781 176.094 -0.243 0.000 1.077 113 V CA -1.314 60.813 62.300 -0.288 0.000 0.910 113 V CB 1.730 33.228 31.823 -0.541 0.000 1.008 113 V HN 0.201 nan 8.190 nan 0.000 0.424 114 K N 2.956 123.242 120.400 -0.189 0.000 2.202 114 K HA 0.512 4.830 4.320 -0.003 0.000 0.264 114 K C -0.083 176.418 176.600 -0.164 0.000 1.010 114 K CA 0.026 56.198 56.287 -0.192 0.000 0.940 114 K CB 1.585 33.983 32.500 -0.170 0.000 0.983 114 K HN 0.896 nan 8.250 nan 0.000 0.475 115 T N 0.174 114.628 114.554 -0.167 0.000 2.598 115 T HA 0.471 4.819 4.350 -0.003 0.000 0.289 115 T C -1.484 173.169 174.700 -0.079 0.000 1.056 115 T CA -0.651 61.370 62.100 -0.132 0.000 1.088 115 T CB 0.304 69.016 68.868 -0.259 0.000 1.519 115 T HN 0.437 nan 8.240 nan 0.000 0.488 116 Y N 0.462 120.699 120.300 -0.104 0.000 2.488 116 Y HA 0.729 5.277 4.550 -0.003 0.000 0.325 116 Y C 0.184 176.039 175.900 -0.076 0.000 1.204 116 Y CA -1.414 56.637 58.100 -0.082 0.000 1.229 116 Y CB 0.129 38.546 38.460 -0.071 0.000 1.274 116 Y HN 0.310 nan 8.280 nan 0.000 0.493 117 N N 1.109 119.848 118.700 0.066 0.000 2.438 117 N HA 0.340 5.078 4.740 -0.003 0.000 0.267 117 N C 0.825 176.336 175.510 0.002 0.000 1.222 117 N CA 1.172 54.217 53.050 -0.008 0.000 0.930 117 N CB 0.751 39.261 38.487 0.040 0.000 1.083 117 N HN 1.063 nan 8.380 nan 0.000 0.476 118 G N 0.435 109.161 108.800 -0.122 0.000 2.380 118 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.197 118 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.197 118 G C 0.157 174.934 174.900 -0.205 0.000 1.001 118 G CA -0.019 45.031 45.100 -0.084 0.000 0.668 118 G HN 0.834 nan 8.290 nan 0.000 0.483 119 A N 0.482 122.989 122.820 -0.522 0.000 2.340 119 A HA 0.795 5.113 4.320 -0.003 0.000 0.268 119 A C -0.060 177.305 177.584 -0.366 0.000 1.100 119 A CA 0.137 51.817 52.037 -0.596 0.000 0.803 119 A CB 0.505 18.782 19.000 -1.204 0.000 1.043 119 A HN 0.852 nan 8.150 nan 0.000 0.488 120 L N 1.640 122.711 121.223 -0.252 0.000 2.372 120 L HA 0.550 4.888 4.340 -0.003 0.000 0.274 120 L C 1.098 177.840 176.870 -0.213 0.000 0.988 120 L CA 0.147 54.845 54.840 -0.236 0.000 0.833 120 L CB 1.759 43.702 42.059 -0.194 0.000 1.236 120 L HN 1.230 nan 8.230 nan 0.000 0.410 121 G N 2.733 111.389 108.800 -0.240 0.000 2.168 121 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.263 121 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.263 121 G C -0.018 174.921 174.900 0.065 0.000 0.977 121 G CA 0.385 45.389 45.100 -0.161 0.000 0.659 121 G HN 0.656 nan 8.290 nan 0.000 0.533 122 V N -1.682 118.221 119.914 -0.017 0.000 2.769 122 V HA 0.829 4.947 4.120 -0.003 0.000 0.312 122 V C 0.175 176.282 176.094 0.022 0.000 1.061 122 V CA -0.621 61.714 62.300 0.058 0.000 0.931 122 V CB 1.954 33.823 31.823 0.076 0.000 1.010 122 V HN 0.343 nan 8.190 nan 0.000 0.433 123 D N 2.969 123.446 120.400 0.128 0.000 2.440 123 D HA 0.236 4.874 4.640 -0.003 0.000 0.269 123 D C 1.271 177.644 176.300 0.122 0.000 1.249 123 D CA -0.145 53.894 54.000 0.064 0.000 1.055 123 D CB 0.423 41.288 40.800 0.108 0.000 1.104 123 D HN 0.723 nan 8.370 nan 0.000 0.561 124 I N -3.346 117.221 120.570 -0.004 0.000 3.083 124 I HA -0.054 4.114 4.170 -0.003 0.000 0.273 124 I C 0.634 176.639 176.117 -0.188 0.000 1.297 124 I CA 0.743 62.030 61.300 -0.021 0.000 1.452 124 I CB -0.541 37.345 38.000 -0.190 0.000 1.078 124 I HN 0.219 nan 8.210 nan 0.000 0.484 125 H N 1.943 121.073 119.070 0.100 0.000 2.505 125 H HA 0.259 4.813 4.556 -0.003 0.000 0.289 125 H C 0.227 175.592 175.328 0.063 0.000 1.052 125 H CA -0.075 56.004 56.048 0.051 0.000 1.156 125 H CB -0.199 29.590 29.762 0.045 0.000 1.507 125 H HN 0.516 nan 8.280 nan 0.000 0.548 126 E N 0.632 120.940 120.200 0.180 0.000 2.971 126 E HA -0.198 4.150 4.350 -0.003 0.000 0.271 126 E C -0.225 176.444 176.600 0.115 0.000 1.053 126 E CA 0.549 57.049 56.400 0.166 0.000 0.817 126 E CB -0.504 29.268 29.700 0.119 0.000 1.410 126 E HN 0.352 nan 8.360 nan 0.000 0.445 127 K N 1.742 122.213 120.400 0.118 0.000 2.185 127 K HA 0.219 4.537 4.320 -0.003 0.000 0.271 127 K C 0.081 176.680 176.600 -0.002 0.000 1.013 127 K CA -0.314 55.989 56.287 0.028 0.000 0.943 127 K CB 0.632 33.130 32.500 -0.004 0.000 0.998 127 K HN -0.043 nan 8.250 nan 0.000 0.468 128 D N 1.456 121.795 120.400 -0.101 0.000 2.304 128 D HA 0.200 4.838 4.640 -0.003 0.000 0.247 128 D C 0.077 176.209 176.300 -0.279 0.000 1.089 128 D CA 0.153 54.090 54.000 -0.105 0.000 0.910 128 D CB 0.728 41.365 40.800 -0.272 0.000 1.199 128 D HN 0.281 nan 8.370 nan 0.000 0.426 129 H N 0.583 119.647 119.070 -0.009 0.000 2.637 129 H HA 0.304 4.858 4.556 -0.003 0.000 0.363 129 H C -2.204 173.118 175.328 -0.011 0.000 1.131 129 H CA -1.583 54.434 56.048 -0.052 0.000 1.183 129 H CB 2.297 31.994 29.762 -0.108 0.000 1.637 129 H HN 0.146 nan 8.280 nan 0.000 0.531 130 P HA -0.030 nan 4.420 nan 0.000 0.268 130 P C 0.163 177.510 177.300 0.078 0.000 1.204 130 P CA -0.129 63.020 63.100 0.082 0.000 0.768 130 P CB 0.711 32.445 31.700 0.056 0.000 0.842 131 T N -0.153 114.468 114.554 0.110 0.000 2.874 131 T HA 0.170 4.518 4.350 -0.003 0.000 0.281 131 T C 1.292 176.060 174.700 0.115 0.000 0.994 131 T CA -0.689 61.447 62.100 0.060 0.000 1.015 131 T CB 0.555 69.422 68.868 -0.002 0.000 1.028 131 T HN 0.175 nan 8.240 nan 0.000 0.523 132 I N 1.051 121.701 120.570 0.134 0.000 2.335 132 I HA -0.044 4.124 4.170 -0.003 0.000 0.251 132 I C 1.964 177.862 176.117 -0.365 0.000 1.129 132 I CA 1.155 62.375 61.300 -0.133 0.000 1.402 132 I CB -0.591 37.238 38.000 -0.285 0.000 1.069 132 I HN 0.792 nan 8.210 nan 0.000 0.424 133 L N -0.265 120.792 121.223 -0.278 0.000 2.095 133 L HA -0.139 4.199 4.340 -0.003 0.000 0.204 133 L C 2.367 179.214 176.870 -0.038 0.000 1.080 133 L CA 1.277 56.022 54.840 -0.158 0.000 0.759 133 L CB -0.396 41.686 42.059 0.038 0.000 0.914 133 L HN 0.213 nan 8.230 nan 0.000 0.439 134 E N -0.367 119.834 120.200 0.002 0.000 2.077 134 E HA -0.268 4.080 4.350 -0.003 0.000 0.193 134 E C 2.195 178.803 176.600 0.014 0.000 0.989 134 E CA 1.774 58.193 56.400 0.032 0.000 0.800 134 E CB -0.139 29.600 29.700 0.066 0.000 0.746 134 E HN 0.543 nan 8.360 nan 0.000 0.452 135 M N 0.185 119.783 119.600 -0.003 0.000 2.132 135 M HA -0.106 4.372 4.480 -0.003 0.000 0.263 135 M C 2.539 178.814 176.300 -0.042 0.000 1.065 135 M CA 1.256 56.546 55.300 -0.018 0.000 1.122 135 M CB -0.226 32.361 32.600 -0.023 0.000 1.365 135 M HN 0.125 nan 8.290 nan 0.000 0.411 136 A N 0.635 123.411 122.820 -0.074 0.000 1.877 136 A HA -0.218 4.100 4.320 -0.003 0.000 0.216 136 A C 2.166 179.761 177.584 0.017 0.000 1.186 136 A CA 2.058 54.075 52.037 -0.033 0.000 0.620 136 A CB -0.682 18.308 19.000 -0.016 0.000 0.822 136 A HN 0.446 nan 8.150 nan 0.000 0.443 137 K N -0.384 120.032 120.400 0.026 0.000 2.026 137 K HA -0.092 4.227 4.320 -0.003 0.000 0.208 137 K C 2.119 178.734 176.600 0.025 0.000 1.048 137 K CA 1.237 57.546 56.287 0.038 0.000 0.929 137 K CB -0.350 32.176 32.500 0.043 0.000 0.713 137 K HN 0.362 nan 8.250 nan 0.000 0.439 138 A N 0.714 123.544 122.820 0.017 0.000 2.024 138 A HA -0.095 4.223 4.320 -0.003 0.000 0.220 138 A C 2.069 179.660 177.584 0.011 0.000 1.164 138 A CA 1.804 53.850 52.037 0.014 0.000 0.643 138 A CB -0.553 18.454 19.000 0.011 0.000 0.806 138 A HN 0.466 nan 8.150 nan 0.000 0.451 139 A N -2.012 120.813 122.820 0.008 0.000 2.251 139 A HA 0.429 4.747 4.320 -0.003 0.000 0.209 139 A C 1.714 179.307 177.584 0.017 0.000 1.187 139 A CA 1.109 53.150 52.037 0.007 0.000 0.823 139 A CB -0.831 18.167 19.000 -0.003 0.000 0.846 139 A HN 1.848 nan 8.150 nan 0.000 0.486 140 G N -1.801 107.013 108.800 0.023 0.000 2.157 140 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.248 140 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.248 140 G C -0.101 174.825 174.900 0.043 0.000 0.979 140 G CA 0.211 45.328 45.100 0.028 0.000 0.650 140 G HN 0.341 nan 8.290 nan 0.000 0.529 141 L N 1.227 122.482 121.223 0.054 0.000 2.395 141 L HA 0.769 5.107 4.340 -0.003 0.000 0.269 141 L C 1.142 178.076 176.870 0.106 0.000 1.133 141 L CA 0.354 55.246 54.840 0.086 0.000 0.812 141 L CB 1.101 43.218 42.059 0.096 0.000 1.125 141 L HN 0.522 nan 8.230 nan 0.000 0.452 142 A N 1.430 124.331 122.820 0.135 0.000 2.386 142 A HA 0.633 4.951 4.320 -0.003 0.000 0.248 142 A C 0.011 177.697 177.584 0.170 0.000 1.082 142 A CA 0.120 52.226 52.037 0.114 0.000 0.789 142 A CB 0.029 19.078 19.000 0.082 0.000 1.025 142 A HN 0.774 nan 8.150 nan 0.000 0.490 143 T N -1.415 113.215 114.554 0.127 0.000 2.900 143 T HA 0.776 5.124 4.350 -0.003 0.000 0.303 143 T C -0.331 174.431 174.700 0.103 0.000 1.142 143 T CA -0.071 62.148 62.100 0.198 0.000 1.007 143 T CB 1.818 70.819 68.868 0.222 0.000 1.156 143 T HN 1.778 nan 8.240 nan 0.000 0.490 144 G N 0.669 109.530 108.800 0.101 0.000 2.718 144 G HA2 0.578 4.536 3.960 -0.003 0.000 0.295 144 G HA3 0.578 4.536 3.960 -0.003 0.000 0.295 144 G C -1.971 172.950 174.900 0.036 0.000 1.421 144 G CA -0.841 44.267 45.100 0.015 0.000 0.902 144 G HN 0.850 nan 8.290 nan 0.000 0.501 145 N N 0.060 118.782 118.700 0.038 0.000 2.430 145 N HA 0.619 5.357 4.740 -0.003 0.000 0.290 145 N C -1.465 174.063 175.510 0.029 0.000 1.063 145 N CA -0.370 52.715 53.050 0.059 0.000 0.883 145 N CB 2.267 40.816 38.487 0.103 0.000 1.465 145 N HN 0.369 nan 8.380 nan 0.000 0.493 146 V N 1.462 121.385 119.914 0.015 0.000 2.709 146 V HA 0.772 4.890 4.120 -0.003 0.000 0.308 146 V C -0.499 175.608 176.094 0.022 0.000 1.062 146 V CA -0.616 61.693 62.300 0.014 0.000 0.901 146 V CB 1.666 33.477 31.823 -0.020 0.000 1.003 146 V HN 0.760 nan 8.190 nan 0.000 0.425 147 S N 1.608 117.330 115.700 0.036 0.000 2.607 147 S HA 0.570 5.038 4.470 -0.003 0.000 0.273 147 S C 0.455 175.076 174.600 0.034 0.000 1.148 147 S CA 0.264 58.483 58.200 0.032 0.000 0.833 147 S CB 2.295 65.521 63.200 0.043 0.000 1.130 147 S HN 0.908 nan 8.310 nan 0.000 0.470 148 T N 0.327 114.893 114.554 0.019 0.000 3.054 148 T HA 0.600 4.948 4.350 -0.003 0.000 0.255 148 T C 0.653 175.372 174.700 0.032 0.000 1.035 148 T CA 0.286 62.396 62.100 0.016 0.000 0.941 148 T CB 0.199 69.055 68.868 -0.019 0.000 1.026 148 T HN 0.756 nan 8.240 nan 0.000 0.533 149 A N 1.939 124.783 122.820 0.040 0.000 2.420 149 A HA 0.626 4.944 4.320 -0.003 0.000 0.291 149 A C 0.023 177.637 177.584 0.051 0.000 1.228 149 A CA -0.975 51.091 52.037 0.050 0.000 0.933 149 A CB 0.567 19.601 19.000 0.057 0.000 1.428 149 A HN 0.452 nan 8.150 nan 0.000 0.493 150 E N 0.139 120.372 120.200 0.056 0.000 2.384 150 E HA 0.119 4.467 4.350 -0.003 0.000 0.266 150 E C 0.047 176.642 176.600 -0.008 0.000 1.012 150 E CA -0.302 56.120 56.400 0.036 0.000 0.901 150 E CB 0.574 30.304 29.700 0.050 0.000 0.967 150 E HN 0.523 nan 8.360 nan 0.000 0.435 151 L N 1.713 122.932 121.223 -0.006 0.000 2.353 151 L HA -0.220 4.118 4.340 -0.003 0.000 0.220 151 L C 1.792 178.604 176.870 -0.097 0.000 1.133 151 L CA 1.131 55.964 54.840 -0.012 0.000 0.798 151 L CB -0.233 41.853 42.059 0.045 0.000 0.922 151 L HN 0.489 nan 8.230 nan 0.000 0.445 152 Q N -0.270 119.384 119.800 -0.242 0.000 2.451 152 Q HA 0.114 4.452 4.340 -0.003 0.000 0.206 152 Q C 1.105 176.839 176.000 -0.443 0.000 0.947 152 Q CA 0.225 55.719 55.803 -0.515 0.000 0.937 152 Q CB -0.061 27.994 28.738 -1.139 0.000 1.025 152 Q HN 0.356 nan 8.270 nan 0.000 0.511 153 G N -0.155 108.530 108.800 -0.190 0.000 2.554 153 G HA2 0.254 4.212 3.960 -0.003 0.000 0.238 153 G HA3 0.254 4.212 3.960 -0.003 0.000 0.238 153 G C 0.897 175.781 174.900 -0.026 0.000 1.259 153 G CA 0.081 45.168 45.100 -0.022 0.000 0.843 153 G HN 0.264 nan 8.290 nan 0.000 0.582 154 A N 1.668 124.493 122.820 0.008 0.000 1.915 154 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 154 A C 2.536 180.082 177.584 -0.063 0.000 1.198 154 A CA 2.772 54.782 52.037 -0.045 0.000 0.647 154 A CB -1.098 17.875 19.000 -0.046 0.000 0.825 154 A HN 0.637 nan 8.150 nan 0.000 0.456 155 T N 0.057 114.619 114.554 0.014 0.000 2.674 155 T HA -0.069 4.279 4.350 -0.003 0.000 0.265 155 T C -0.073 174.680 174.700 0.088 0.000 1.039 155 T CA 1.694 63.849 62.100 0.093 0.000 1.150 155 T CB -1.013 67.996 68.868 0.236 0.000 0.864 155 T HN 0.557 nan 8.240 nan 0.000 0.427 156 P HA 0.074 nan 4.420 nan 0.000 0.217 156 P C 1.458 178.760 177.300 0.003 0.000 1.151 156 P CA 1.194 64.328 63.100 0.056 0.000 0.828 156 P CB -0.144 31.581 31.700 0.042 0.000 0.788 157 A N 1.228 124.018 122.820 -0.051 0.000 1.883 157 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 157 A C 2.549 180.054 177.584 -0.132 0.000 1.186 157 A CA 2.364 54.341 52.037 -0.100 0.000 0.624 157 A CB -1.714 17.206 19.000 -0.132 0.000 0.822 157 A HN 0.216 nan 8.150 nan 0.000 0.444 158 A N -1.015 121.710 122.820 -0.159 0.000 2.084 158 A HA -0.074 4.244 4.320 -0.003 0.000 0.221 158 A C 1.849 179.309 177.584 -0.207 0.000 1.161 158 A CA 1.754 53.650 52.037 -0.235 0.000 0.653 158 A CB -0.449 18.360 19.000 -0.319 0.000 0.802 158 A HN 0.398 nan 8.150 nan 0.000 0.457 159 L N -0.996 120.173 121.223 -0.090 0.000 2.313 159 L HA -0.042 4.296 4.340 -0.003 0.000 0.214 159 L C 2.278 179.114 176.870 -0.057 0.000 1.119 159 L CA 1.768 56.593 54.840 -0.026 0.000 0.809 159 L CB -0.175 41.950 42.059 0.109 0.000 0.933 159 L HN 0.465 nan 8.230 nan 0.000 0.449 160 V N -5.238 114.622 119.914 -0.089 0.000 3.572 160 V HA 0.611 4.729 4.120 -0.003 0.000 0.260 160 V C 0.810 176.832 176.094 -0.119 0.000 1.324 160 V CA 0.163 62.429 62.300 -0.058 0.000 1.068 160 V CB -0.068 31.753 31.823 -0.004 0.000 0.837 160 V HN 0.081 nan 8.190 nan 0.000 0.450 161 A N 0.290 122.968 122.820 -0.237 0.000 2.337 161 A HA 0.829 5.147 4.320 -0.003 0.000 0.331 161 A C -0.775 176.536 177.584 -0.455 0.000 1.137 161 A CA -0.526 51.385 52.037 -0.211 0.000 0.807 161 A CB 0.792 19.710 19.000 -0.137 0.000 1.250 161 A HN 0.568 nan 8.150 nan 0.000 0.468 162 H N 1.177 120.217 119.070 -0.050 0.000 2.953 162 H HA 0.475 5.029 4.556 -0.003 0.000 0.290 162 H C -0.895 174.411 175.328 -0.036 0.000 1.113 162 H CA -0.281 55.737 56.048 -0.050 0.000 1.454 162 H CB 1.103 30.840 29.762 -0.041 0.000 1.525 162 H HN 0.668 nan 8.280 nan 0.000 0.505 163 V N -0.018 119.909 119.914 0.021 0.000 3.130 163 V HA 0.435 4.553 4.120 -0.003 0.000 0.310 163 V C 1.133 177.241 176.094 0.024 0.000 1.158 163 V CA -0.789 61.527 62.300 0.026 0.000 1.029 163 V CB 1.854 33.683 31.823 0.009 0.000 1.057 163 V HN 0.651 nan 8.190 nan 0.000 0.436 164 T N -2.042 112.547 114.554 0.059 0.000 3.129 164 T HA 0.287 4.635 4.350 -0.003 0.000 0.251 164 T C 0.627 175.388 174.700 0.102 0.000 1.117 164 T CA 0.679 62.851 62.100 0.119 0.000 1.034 164 T CB -0.239 68.722 68.868 0.154 0.000 0.968 164 T HN 1.323 nan 8.240 nan 0.000 0.526 165 S N 0.625 116.351 115.700 0.044 0.000 2.543 165 S HA 0.374 4.842 4.470 -0.003 0.000 0.271 165 S C 0.895 175.508 174.600 0.022 0.000 1.148 165 S CA -0.977 57.243 58.200 0.035 0.000 0.914 165 S CB 1.558 64.790 63.200 0.053 0.000 1.096 165 S HN 0.451 nan 8.310 nan 0.000 0.471 166 R N 2.984 123.490 120.500 0.011 0.000 2.193 166 R HA 0.016 4.354 4.340 -0.003 0.000 0.229 166 R C 1.026 177.418 176.300 0.153 0.000 1.110 166 R CA 1.314 57.445 56.100 0.051 0.000 0.988 166 R CB -0.449 29.866 30.300 0.025 0.000 0.871 166 R HN 0.522 nan 8.270 nan 0.000 0.458 167 K N 0.319 120.767 120.400 0.080 0.000 2.432 167 K HA 0.063 4.381 4.320 -0.003 0.000 0.196 167 K C 0.229 176.887 176.600 0.097 0.000 1.038 167 K CA 0.455 56.753 56.287 0.019 0.000 0.986 167 K CB 0.250 32.720 32.500 -0.050 0.000 0.782 167 K HN 0.138 nan 8.250 nan 0.000 0.485 168 c N 2.280 120.960 118.600 0.134 0.000 3.247 168 c HA 0.156 4.724 4.570 -0.003 0.000 0.573 168 c C 1.232 175.417 174.090 0.158 0.000 1.106 168 c CA -0.909 55.486 56.329 0.110 0.000 1.209 168 c CB -2.174 40.370 42.510 0.056 0.000 1.460 168 c HN 0.368 nan 8.230 nan 0.000 0.634 169 Y N 1.843 122.117 120.300 -0.044 0.000 2.070 169 Y HA 0.076 4.624 4.550 -0.003 0.000 0.280 169 Y C 1.856 177.705 175.900 -0.086 0.000 1.148 169 Y CA 1.917 59.983 58.100 -0.057 0.000 1.125 169 Y CB -0.577 37.859 38.460 -0.041 0.000 0.975 169 Y HN 0.521 nan 8.280 nan 0.000 0.492 170 G N -3.567 105.295 108.800 0.104 0.000 2.725 170 G HA2 0.391 4.349 3.960 -0.003 0.000 0.288 170 G HA3 0.391 4.349 3.960 -0.003 0.000 0.288 170 G C -2.237 172.662 174.900 -0.001 0.000 1.399 170 G CA -1.159 43.937 45.100 -0.006 0.000 0.859 170 G HN -0.212 nan 8.290 nan 0.000 0.479 171 P HA -0.226 nan 4.420 nan 0.000 0.219 171 P C 2.171 179.469 177.300 -0.002 0.000 1.158 171 P CA 2.559 65.651 63.100 -0.013 0.000 0.895 171 P CB 0.168 31.857 31.700 -0.018 0.000 0.792 172 S N -0.076 115.623 115.700 -0.000 0.000 2.359 172 S HA -0.233 4.235 4.470 -0.003 0.000 0.222 172 S C 2.147 176.748 174.600 0.001 0.000 1.038 172 S CA 1.682 59.882 58.200 0.000 0.000 1.051 172 S CB -1.537 61.663 63.200 -0.001 0.000 0.944 172 S HN 0.208 nan 8.310 nan 0.000 0.433 173 A N 1.394 124.217 122.820 0.005 0.000 2.015 173 A HA -0.025 4.293 4.320 -0.003 0.000 0.219 173 A C 2.298 179.889 177.584 0.011 0.000 1.163 173 A CA 1.725 53.763 52.037 0.001 0.000 0.646 173 A CB -1.143 17.857 19.000 -0.000 0.000 0.806 173 A HN 0.527 nan 8.150 nan 0.000 0.448 174 T N 0.056 114.620 114.554 0.016 0.000 2.770 174 T HA -0.096 4.252 4.350 -0.003 0.000 0.263 174 T C 2.226 176.932 174.700 0.009 0.000 1.039 174 T CA 1.589 63.698 62.100 0.015 0.000 1.142 174 T CB -0.392 68.483 68.868 0.011 0.000 0.868 174 T HN 0.476 nan 8.240 nan 0.000 0.435 175 S N 1.188 116.891 115.700 0.005 0.000 2.387 175 S HA -0.164 4.304 4.470 -0.003 0.000 0.230 175 S C 2.052 176.654 174.600 0.003 0.000 1.035 175 S CA 1.324 59.526 58.200 0.004 0.000 1.014 175 S CB -0.262 62.939 63.200 0.002 0.000 0.836 175 S HN 0.575 nan 8.310 nan 0.000 0.466 176 E N 0.459 120.660 120.200 0.001 0.000 2.086 176 E HA 0.009 4.357 4.350 -0.003 0.000 0.190 176 E C 1.802 178.403 176.600 0.002 0.000 0.975 176 E CA 0.755 57.155 56.400 -0.001 0.000 0.813 176 E CB 0.139 29.836 29.700 -0.005 0.000 0.768 176 E HN 0.329 nan 8.360 nan 0.000 0.457 177 K N -1.327 119.076 120.400 0.005 0.000 2.348 177 K HA 0.187 4.505 4.320 -0.003 0.000 0.194 177 K C -0.077 176.535 176.600 0.019 0.000 1.052 177 K CA 0.091 56.384 56.287 0.009 0.000 1.004 177 K CB 1.011 33.515 32.500 0.006 0.000 0.873 177 K HN 0.032 nan 8.250 nan 0.000 0.523 178 c N 1.832 120.443 118.600 0.020 0.000 3.273 178 c HA 0.295 4.863 4.570 -0.003 0.000 0.227 178 c C -1.953 172.148 174.090 0.019 0.000 1.409 178 c CA -1.428 54.916 56.329 0.025 0.000 1.516 178 c CB 0.337 42.865 42.510 0.031 0.000 1.853 178 c HN 0.208 nan 8.230 nan 0.000 0.472 179 P HA -0.127 nan 4.420 nan 0.000 0.216 179 P C 1.773 179.079 177.300 0.011 0.000 1.153 179 P CA 1.844 64.950 63.100 0.010 0.000 0.858 179 P CB 0.143 31.847 31.700 0.006 0.000 0.789 180 G N -1.305 107.503 108.800 0.014 0.000 2.498 180 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 180 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 180 G C 1.114 176.023 174.900 0.015 0.000 1.119 180 G CA 0.801 45.909 45.100 0.014 0.000 0.766 180 G HN 0.349 nan 8.290 nan 0.000 0.552 181 N N -0.183 118.528 118.700 0.018 0.000 2.250 181 N HA 0.344 5.082 4.740 -0.003 0.000 0.190 181 N C 0.876 176.395 175.510 0.014 0.000 1.116 181 N CA 0.119 53.180 53.050 0.019 0.000 0.881 181 N CB 0.541 39.043 38.487 0.025 0.000 1.006 181 N HN 0.266 nan 8.380 nan 0.000 0.491 182 A N 0.711 123.538 122.820 0.011 0.000 2.520 182 A HA 0.049 4.367 4.320 -0.003 0.000 0.245 182 A C 1.215 178.804 177.584 0.008 0.000 1.072 182 A CA -0.212 51.830 52.037 0.008 0.000 0.761 182 A CB 0.146 19.149 19.000 0.007 0.000 1.004 182 A HN 0.258 nan 8.150 nan 0.000 0.499 183 L N 2.096 123.325 121.223 0.009 0.000 2.046 183 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 183 L C 2.177 179.052 176.870 0.009 0.000 1.077 183 L CA 2.498 57.346 54.840 0.013 0.000 0.747 183 L CB -0.659 41.413 42.059 0.021 0.000 0.896 183 L HN 0.849 nan 8.230 nan 0.000 0.432 184 E N -0.335 119.869 120.200 0.006 0.000 2.160 184 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 184 E C 1.538 178.139 176.600 0.001 0.000 0.991 184 E CA 1.332 57.733 56.400 0.002 0.000 0.810 184 E CB -0.356 29.344 29.700 0.001 0.000 0.742 184 E HN 0.389 nan 8.360 nan 0.000 0.466 185 K N -0.349 120.052 120.400 0.002 0.000 2.520 185 K HA 0.212 4.530 4.320 -0.003 0.000 0.205 185 K C 0.609 177.209 176.600 0.000 0.000 1.035 185 K CA 0.392 56.679 56.287 0.001 0.000 1.188 185 K CB 0.390 32.891 32.500 0.002 0.000 0.894 185 K HN 0.296 nan 8.250 nan 0.000 0.497 186 G N 0.744 109.545 108.800 0.000 0.000 2.179 186 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.260 186 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.260 186 G C 0.533 175.434 174.900 0.001 0.000 0.977 186 G CA -0.030 45.069 45.100 -0.001 0.000 0.641 186 G HN 0.533 nan 8.290 nan 0.000 0.533 187 G N -0.668 108.135 108.800 0.004 0.000 2.631 187 G HA2 0.439 4.397 3.960 -0.003 0.000 0.271 187 G HA3 0.439 4.397 3.960 -0.003 0.000 0.271 187 G C 0.767 175.673 174.900 0.010 0.000 1.302 187 G CA 0.513 45.617 45.100 0.007 0.000 1.002 187 G HN 0.412 nan 8.290 nan 0.000 0.519 188 K N -1.147 119.261 120.400 0.013 0.000 2.400 188 K HA 0.361 4.680 4.320 -0.003 0.000 0.194 188 K C 0.907 177.520 176.600 0.023 0.000 1.033 188 K CA 0.925 57.222 56.287 0.018 0.000 1.021 188 K CB -0.010 32.501 32.500 0.018 0.000 0.808 188 K HN 1.112 nan 8.250 nan 0.000 0.505 189 G N -0.261 108.549 108.800 0.016 0.000 2.440 189 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.684 189 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.684 189 G C -0.553 174.344 174.900 -0.005 0.000 1.309 189 G CA -0.508 44.594 45.100 0.005 0.000 0.931 189 G HN 0.227 nan 8.290 nan 0.000 0.612 190 S N -0.763 114.922 115.700 -0.024 0.000 2.617 190 S HA 0.473 4.941 4.470 -0.003 0.000 0.255 190 S C 1.817 176.381 174.600 -0.060 0.000 1.318 190 S CA 0.248 58.428 58.200 -0.033 0.000 0.978 190 S CB 0.659 63.831 63.200 -0.047 0.000 0.961 190 S HN 0.884 nan 8.310 nan 0.000 0.582 191 I N 0.826 121.351 120.570 -0.075 0.000 2.179 191 I HA -0.174 3.994 4.170 -0.003 0.000 0.242 191 I C 2.743 178.759 176.117 -0.169 0.000 1.088 191 I CA 1.621 62.851 61.300 -0.117 0.000 1.357 191 I CB -0.923 36.985 38.000 -0.153 0.000 1.051 191 I HN 0.733 nan 8.210 nan 0.000 0.409 192 T N -0.046 114.364 114.554 -0.240 0.000 2.788 192 T HA -0.173 4.175 4.350 -0.003 0.000 0.268 192 T C 1.710 176.213 174.700 -0.328 0.000 1.044 192 T CA 1.291 63.161 62.100 -0.382 0.000 1.139 192 T CB -0.272 68.244 68.868 -0.586 0.000 0.867 192 T HN 0.414 nan 8.240 nan 0.000 0.454 193 E N 0.957 121.026 120.200 -0.219 0.000 2.150 193 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 193 E C 2.466 179.006 176.600 -0.100 0.000 0.985 193 E CA 0.714 57.019 56.400 -0.158 0.000 0.814 193 E CB -0.066 29.583 29.700 -0.086 0.000 0.752 193 E HN 0.565 nan 8.360 nan 0.000 0.466 194 Q N 0.236 119.993 119.800 -0.071 0.000 2.172 194 Q HA -0.104 4.234 4.340 -0.003 0.000 0.200 194 Q C 2.226 178.213 176.000 -0.021 0.000 0.964 194 Q CA 0.390 56.181 55.803 -0.020 0.000 0.855 194 Q CB 0.002 28.744 28.738 0.007 0.000 0.918 194 Q HN 0.223 nan 8.270 nan 0.000 0.444 195 L N 0.886 122.072 121.223 -0.061 0.000 1.970 195 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 195 L C 1.999 178.861 176.870 -0.013 0.000 1.071 195 L CA 1.755 56.575 54.840 -0.033 0.000 0.751 195 L CB -0.953 41.067 42.059 -0.065 0.000 0.889 195 L HN 0.241 nan 8.230 nan 0.000 0.432 196 L N 0.427 121.587 121.223 -0.106 0.000 2.046 196 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 196 L C 2.426 179.283 176.870 -0.022 0.000 1.077 196 L CA 1.422 56.161 54.840 -0.168 0.000 0.747 196 L CB -1.494 40.376 42.059 -0.314 0.000 0.896 196 L HN 0.381 nan 8.230 nan 0.000 0.432 197 N N -0.169 118.523 118.700 -0.012 0.000 2.188 197 N HA -0.106 4.632 4.740 -0.003 0.000 0.184 197 N C 1.833 177.391 175.510 0.081 0.000 1.018 197 N CA 1.391 54.467 53.050 0.044 0.000 0.858 197 N CB -0.339 38.178 38.487 0.050 0.000 0.989 197 N HN 0.335 nan 8.380 nan 0.000 0.426 198 A N 0.855 123.722 122.820 0.079 0.000 2.070 198 A HA -0.099 4.219 4.320 -0.003 0.000 0.220 198 A C 1.104 178.752 177.584 0.106 0.000 1.159 198 A CA 0.697 52.788 52.037 0.088 0.000 0.656 198 A CB -0.587 18.460 19.000 0.079 0.000 0.800 198 A HN 0.397 nan 8.150 nan 0.000 0.453 199 R N -1.459 119.141 120.500 0.167 0.000 3.158 199 R HA -0.191 4.147 4.340 -0.003 0.000 0.244 199 R C 0.142 176.478 176.300 0.060 0.000 0.900 199 R CA 0.156 56.343 56.100 0.146 0.000 0.618 199 R CB -2.027 28.311 30.300 0.064 0.000 1.061 199 R HN 0.809 nan 8.270 nan 0.000 0.471 200 A N 1.469 124.346 122.820 0.095 0.000 2.511 200 A HA 0.047 4.365 4.320 -0.003 0.000 0.242 200 A C 0.812 178.400 177.584 0.007 0.000 1.069 200 A CA 0.420 52.499 52.037 0.069 0.000 0.763 200 A CB 0.261 19.319 19.000 0.097 0.000 1.001 200 A HN 0.640 nan 8.150 nan 0.000 0.498 201 D N 0.448 120.840 120.400 -0.013 0.000 2.149 201 D HA 0.008 4.647 4.640 -0.003 0.000 0.198 201 D C 0.084 176.346 176.300 -0.063 0.000 0.990 201 D CA 1.541 55.504 54.000 -0.062 0.000 0.839 201 D CB -0.063 40.706 40.800 -0.051 0.000 0.948 201 D HN 0.238 nan 8.370 nan 0.000 0.460 202 V N 0.490 120.383 119.914 -0.036 0.000 2.443 202 V HA 0.367 4.485 4.120 -0.003 0.000 0.293 202 V C -0.467 175.629 176.094 0.003 0.000 1.021 202 V CA -0.624 61.654 62.300 -0.037 0.000 0.848 202 V CB 1.976 33.751 31.823 -0.081 0.000 0.998 202 V HN -0.051 nan 8.190 nan 0.000 0.424 203 T N 6.724 121.292 114.554 0.024 0.000 2.848 203 T HA 0.798 5.146 4.350 -0.003 0.000 0.285 203 T C -0.721 173.987 174.700 0.013 0.000 0.995 203 T CA -0.407 61.716 62.100 0.038 0.000 0.970 203 T CB 1.296 70.211 68.868 0.077 0.000 0.976 203 T HN 0.381 nan 8.240 nan 0.000 0.441 204 L N 2.192 123.437 121.223 0.037 0.000 2.464 204 L HA 0.860 5.198 4.340 -0.003 0.000 0.266 204 L C 0.355 177.302 176.870 0.129 0.000 0.965 204 L CA -0.595 54.307 54.840 0.103 0.000 0.833 204 L CB 2.252 44.436 42.059 0.208 0.000 1.296 204 L HN 0.948 nan 8.230 nan 0.000 0.405 205 G N 1.068 109.957 108.800 0.149 0.000 2.336 205 G HA2 0.472 4.430 3.960 -0.003 0.000 0.286 205 G HA3 0.472 4.430 3.960 -0.003 0.000 0.286 205 G C -1.047 173.918 174.900 0.108 0.000 1.269 205 G CA -0.008 45.182 45.100 0.151 0.000 0.873 205 G HN 0.806 nan 8.290 nan 0.000 0.494 206 G N -2.144 106.701 108.800 0.075 0.000 2.583 206 G HA2 0.645 4.603 3.960 -0.003 0.000 0.280 206 G HA3 0.645 4.603 3.960 -0.003 0.000 0.280 206 G C 1.023 175.936 174.900 0.021 0.000 1.376 206 G CA 0.529 45.659 45.100 0.051 0.000 1.043 206 G HN 2.373 nan 8.290 nan 0.000 0.538 207 G N -2.236 106.589 108.800 0.042 0.000 2.165 207 G HA2 0.157 4.115 3.960 -0.003 0.000 0.226 207 G HA3 0.157 4.115 3.960 -0.003 0.000 0.226 207 G C 1.025 175.997 174.900 0.120 0.000 1.035 207 G CA 0.896 46.043 45.100 0.078 0.000 0.744 207 G HN 1.593 nan 8.290 nan 0.000 0.501 208 A N -0.251 122.590 122.820 0.034 0.000 2.067 208 A HA 0.150 4.468 4.320 -0.003 0.000 0.219 208 A C 2.196 179.857 177.584 0.128 0.000 1.158 208 A CA 2.170 54.215 52.037 0.013 0.000 0.661 208 A CB -0.243 18.706 19.000 -0.085 0.000 0.801 208 A HN 0.493 nan 8.150 nan 0.000 0.452 209 K N -0.223 120.244 120.400 0.111 0.000 2.020 209 K HA -0.172 4.146 4.320 -0.003 0.000 0.212 209 K C 1.719 178.389 176.600 0.117 0.000 1.050 209 K CA 2.096 58.444 56.287 0.101 0.000 0.929 209 K CB -0.532 32.024 32.500 0.093 0.000 0.714 209 K HN 0.433 nan 8.250 nan 0.000 0.443 210 T N 0.650 115.285 114.554 0.136 0.000 3.007 210 T HA -0.067 4.281 4.350 -0.003 0.000 0.270 210 T C 1.308 176.007 174.700 -0.001 0.000 1.107 210 T CA 0.721 62.861 62.100 0.066 0.000 1.118 210 T CB -0.217 68.685 68.868 0.057 0.000 0.889 210 T HN 0.143 nan 8.240 nan 0.000 0.506 211 F N 1.224 121.145 119.950 -0.048 0.000 2.699 211 F HA 0.243 4.768 4.527 -0.003 0.000 0.298 211 F C 2.256 178.022 175.800 -0.057 0.000 1.154 211 F CA -0.031 57.924 58.000 -0.074 0.000 1.457 211 F CB -0.219 38.720 39.000 -0.102 0.000 1.106 211 F HN 0.142 nan 8.300 nan 0.000 0.585 212 A N -0.844 122.045 122.820 0.114 0.000 2.169 212 A HA -0.009 4.309 4.320 -0.003 0.000 0.212 212 A C 0.988 178.588 177.584 0.026 0.000 1.153 212 A CA 0.049 52.122 52.037 0.060 0.000 0.756 212 A CB -0.507 18.523 19.000 0.050 0.000 0.813 212 A HN 0.275 nan 8.150 nan 0.000 0.471 213 E N -0.152 120.049 120.200 0.002 0.000 2.408 213 E HA 0.297 4.645 4.350 -0.003 0.000 0.259 213 E C -0.006 176.582 176.600 -0.021 0.000 1.110 213 E CA 0.232 56.623 56.400 -0.015 0.000 0.929 213 E CB 0.511 30.189 29.700 -0.037 0.000 0.971 213 E HN 0.165 nan 8.360 nan 0.000 0.438 214 T N 1.556 116.104 114.554 -0.009 0.000 2.829 214 T HA 0.618 4.966 4.350 -0.003 0.000 0.280 214 T C -0.729 173.974 174.700 0.005 0.000 0.999 214 T CA -0.447 61.655 62.100 0.003 0.000 0.983 214 T CB 0.869 69.744 68.868 0.013 0.000 0.968 214 T HN 0.553 nan 8.240 nan 0.000 0.446 215 A N 2.943 125.777 122.820 0.023 0.000 2.483 215 A HA 0.431 4.750 4.320 -0.003 0.000 0.238 215 A C 1.476 179.079 177.584 0.031 0.000 1.070 215 A CA 0.319 52.377 52.037 0.035 0.000 0.770 215 A CB -0.045 19.009 19.000 0.090 0.000 1.008 215 A HN 1.060 nan 8.150 nan 0.000 0.497 216 T N -1.435 113.133 114.554 0.023 0.000 3.069 216 T HA 0.580 4.928 4.350 -0.003 0.000 0.252 216 T C 0.420 175.128 174.700 0.014 0.000 1.053 216 T CA 0.658 62.767 62.100 0.015 0.000 0.964 216 T CB -0.223 68.650 68.868 0.008 0.000 1.005 216 T HN 1.813 nan 8.240 nan 0.000 0.532 217 A N -0.337 122.496 122.820 0.022 0.000 2.506 217 A HA 0.837 5.155 4.320 -0.003 0.000 0.305 217 A C 0.249 177.846 177.584 0.021 0.000 1.166 217 A CA -0.240 51.803 52.037 0.010 0.000 0.638 217 A CB 0.518 19.522 19.000 0.006 0.000 1.336 217 A HN 1.547 nan 8.150 nan 0.000 0.493 218 G N -0.686 108.108 108.800 -0.009 0.000 2.781 218 G HA2 0.043 4.001 3.960 -0.003 0.000 0.683 218 G HA3 0.043 4.001 3.960 -0.003 0.000 0.683 218 G C 0.136 174.954 174.900 -0.138 0.000 1.390 218 G CA 0.515 45.598 45.100 -0.029 0.000 0.850 218 G HN 1.748 nan 8.290 nan 0.000 0.557 219 E N -0.872 119.105 120.200 -0.373 0.000 2.472 219 E HA -0.041 4.307 4.350 -0.003 0.000 0.200 219 E C 0.696 176.870 176.600 -0.711 0.000 1.046 219 E CA 1.028 57.048 56.400 -0.633 0.000 0.871 219 E CB 0.145 29.266 29.700 -0.965 0.000 0.806 219 E HN 0.567 nan 8.360 nan 0.000 0.533 220 W N 2.056 123.352 121.300 -0.007 0.000 2.818 220 W HA 0.244 4.903 4.660 -0.001 0.000 0.403 220 W C 0.363 176.874 176.519 -0.013 0.000 0.991 220 W CA -0.943 56.397 57.345 -0.009 0.000 1.925 220 W CB -0.132 29.321 29.460 -0.012 0.000 1.166 220 W HN 0.128 nan 8.180 nan 0.000 0.605 221 Q N 0.205 120.064 119.800 0.098 0.000 2.369 221 Q HA 0.246 4.584 4.340 -0.003 0.000 0.295 221 Q C 1.557 177.593 176.000 0.060 0.000 1.075 221 Q CA 2.325 58.166 55.803 0.065 0.000 0.941 221 Q CB 0.646 29.393 28.738 0.015 0.000 1.260 221 Q HN 0.423 nan 8.270 nan 0.000 0.417 222 G N 2.513 111.342 108.800 0.048 0.000 2.377 222 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.250 222 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.250 222 G C -0.040 174.891 174.900 0.051 0.000 1.039 222 G CA 0.646 45.770 45.100 0.039 0.000 0.625 222 G HN 0.563 nan 8.290 nan 0.000 0.526 223 K N 2.148 122.597 120.400 0.082 0.000 2.202 223 K HA 0.560 4.878 4.320 -0.003 0.000 0.264 223 K C 1.162 177.794 176.600 0.053 0.000 1.010 223 K CA 0.524 56.860 56.287 0.082 0.000 0.940 223 K CB 0.672 33.255 32.500 0.138 0.000 0.983 223 K HN 0.478 nan 8.250 nan 0.000 0.475 224 T N 0.004 114.578 114.554 0.032 0.000 2.868 224 T HA 0.112 4.460 4.350 -0.003 0.000 0.292 224 T C 1.163 175.858 174.700 -0.009 0.000 1.028 224 T CA -0.720 61.388 62.100 0.013 0.000 1.059 224 T CB 0.455 69.336 68.868 0.021 0.000 0.991 224 T HN 0.189 nan 8.240 nan 0.000 0.531 225 L N 0.461 121.658 121.223 -0.044 0.000 2.191 225 L HA 0.069 4.407 4.340 -0.003 0.000 0.212 225 L C 2.787 179.671 176.870 0.023 0.000 1.103 225 L CA 1.421 56.195 54.840 -0.110 0.000 0.769 225 L CB -1.490 40.387 42.059 -0.303 0.000 0.908 225 L HN 0.812 nan 8.230 nan 0.000 0.438 226 R N -0.104 120.477 120.500 0.135 0.000 2.073 226 R HA -0.168 4.170 4.340 -0.003 0.000 0.234 226 R C 2.142 178.441 176.300 -0.001 0.000 1.134 226 R CA 1.523 57.690 56.100 0.112 0.000 0.952 226 R CB -0.035 30.302 30.300 0.062 0.000 0.850 226 R HN 0.387 nan 8.270 nan 0.000 0.433 227 E N 0.072 120.268 120.200 -0.006 0.000 2.110 227 E HA -0.258 4.090 4.350 -0.003 0.000 0.193 227 E C 2.064 178.625 176.600 -0.064 0.000 0.988 227 E CA 1.278 57.669 56.400 -0.014 0.000 0.804 227 E CB 0.002 29.713 29.700 0.019 0.000 0.745 227 E HN 0.419 nan 8.360 nan 0.000 0.458 228 Q N 0.326 120.046 119.800 -0.134 0.000 2.084 228 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 228 Q C 2.130 177.895 176.000 -0.393 0.000 0.978 228 Q CA 1.416 56.995 55.803 -0.372 0.000 0.844 228 Q CB -0.109 28.376 28.738 -0.421 0.000 0.898 228 Q HN 0.241 nan 8.270 nan 0.000 0.426 229 A N 1.237 123.888 122.820 -0.282 0.000 1.883 229 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 229 A C 1.806 179.338 177.584 -0.087 0.000 1.186 229 A CA 1.844 53.684 52.037 -0.328 0.000 0.624 229 A CB -0.615 18.204 19.000 -0.301 0.000 0.822 229 A HN 0.582 nan 8.150 nan 0.000 0.444 230 E N -0.190 119.977 120.200 -0.055 0.000 2.072 230 E HA -0.078 4.270 4.350 -0.003 0.000 0.191 230 E C 2.281 178.889 176.600 0.013 0.000 0.985 230 E CA 0.872 57.275 56.400 0.005 0.000 0.801 230 E CB -0.334 29.362 29.700 -0.007 0.000 0.750 230 E HN 0.610 nan 8.360 nan 0.000 0.452 231 A N 1.694 124.499 122.820 -0.025 0.000 1.972 231 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 231 A C 2.035 179.634 177.584 0.025 0.000 1.169 231 A CA 1.133 53.182 52.037 0.020 0.000 0.635 231 A CB -0.322 18.698 19.000 0.033 0.000 0.810 231 A HN 0.060 nan 8.150 nan 0.000 0.446 232 R N -1.627 118.837 120.500 -0.061 0.000 2.310 232 R HA 0.208 4.546 4.340 -0.003 0.000 0.202 232 R C 1.110 177.478 176.300 0.114 0.000 0.933 232 R CA 0.547 56.653 56.100 0.011 0.000 1.054 232 R CB 0.031 30.270 30.300 -0.101 0.000 0.985 232 R HN 0.690 nan 8.270 nan 0.000 0.489 233 G N -0.298 108.570 108.800 0.113 0.000 2.148 233 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.203 233 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.203 233 G C -0.377 174.538 174.900 0.024 0.000 0.993 233 G CA -0.636 44.495 45.100 0.053 0.000 0.661 233 G HN 0.181 nan 8.290 nan 0.000 0.518 234 Y N 1.585 121.849 120.300 -0.060 0.000 2.346 234 Y HA 0.434 4.982 4.550 -0.004 0.000 0.330 234 Y C 1.265 177.126 175.900 -0.066 0.000 1.178 234 Y CA 0.139 58.200 58.100 -0.064 0.000 1.331 234 Y CB 0.741 39.155 38.460 -0.076 0.000 1.253 234 Y HN 0.441 nan 8.280 nan 0.000 0.529 235 Q N 2.657 122.478 119.800 0.035 0.000 2.360 235 Q HA 0.521 4.859 4.340 -0.003 0.000 0.254 235 Q C -1.512 174.485 176.000 -0.004 0.000 0.975 235 Q CA -0.825 54.979 55.803 0.002 0.000 0.912 235 Q CB 1.005 29.725 28.738 -0.031 0.000 1.212 235 Q HN 0.427 nan 8.270 nan 0.000 0.452 236 L N 2.937 124.144 121.223 -0.027 0.000 2.375 236 L HA 0.515 4.853 4.340 -0.003 0.000 0.271 236 L C -0.424 176.382 176.870 -0.107 0.000 1.107 236 L CA -0.455 54.328 54.840 -0.095 0.000 0.806 236 L CB 1.842 43.830 42.059 -0.119 0.000 1.146 236 L HN 0.563 nan 8.230 nan 0.000 0.447 237 V N 0.963 120.772 119.914 -0.174 0.000 2.733 237 V HA 0.420 4.538 4.120 -0.003 0.000 0.306 237 V C -0.119 175.809 176.094 -0.276 0.000 1.084 237 V CA -0.231 61.984 62.300 -0.142 0.000 0.905 237 V CB 2.251 34.030 31.823 -0.072 0.000 1.010 237 V HN 0.851 nan 8.190 nan 0.000 0.424 238 S N 0.855 116.468 115.700 -0.146 0.000 2.819 238 S HA 0.399 4.867 4.470 -0.003 0.000 0.249 238 S C -0.290 174.402 174.600 0.153 0.000 1.030 238 S CA -0.254 57.848 58.200 -0.163 0.000 1.052 238 S CB 0.067 63.190 63.200 -0.129 0.000 1.017 238 S HN 0.893 nan 8.310 nan 0.000 0.576 239 D N -0.374 120.203 120.400 0.295 0.000 2.677 239 D HA 0.660 5.298 4.640 -0.003 0.000 0.298 239 D C 0.845 177.290 176.300 0.242 0.000 1.250 239 D CA -0.347 53.839 54.000 0.310 0.000 0.888 239 D CB 0.671 41.545 40.800 0.124 0.000 1.397 239 D HN -0.049 nan 8.370 nan 0.000 0.461 240 A N -0.151 122.695 122.820 0.043 0.000 1.969 240 A HA 0.246 4.564 4.320 -0.003 0.000 0.218 240 A C 2.060 179.647 177.584 0.005 0.000 1.169 240 A CA 2.290 54.302 52.037 -0.042 0.000 0.635 240 A CB -1.211 17.736 19.000 -0.089 0.000 0.810 240 A HN 0.707 nan 8.150 nan 0.000 0.445 241 A N 0.560 123.394 122.820 0.022 0.000 1.841 241 A HA -0.091 4.227 4.320 -0.003 0.000 0.214 241 A C 2.524 180.124 177.584 0.027 0.000 1.195 241 A CA 2.348 54.395 52.037 0.017 0.000 0.611 241 A CB -1.161 17.848 19.000 0.015 0.000 0.835 241 A HN 0.883 nan 8.150 nan 0.000 0.443 242 S N 0.019 115.746 115.700 0.045 0.000 2.370 242 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 242 S C 1.814 176.443 174.600 0.050 0.000 1.033 242 S CA 1.546 59.770 58.200 0.040 0.000 1.011 242 S CB -0.742 62.481 63.200 0.038 0.000 0.852 242 S HN 0.462 nan 8.310 nan 0.000 0.457 243 L N 2.602 123.882 121.223 0.096 0.000 2.083 243 L HA 0.021 4.359 4.340 -0.003 0.000 0.209 243 L C 1.943 178.830 176.870 0.030 0.000 1.083 243 L CA 1.631 56.528 54.840 0.095 0.000 0.752 243 L CB -1.055 41.096 42.059 0.154 0.000 0.899 243 L HN 0.300 nan 8.230 nan 0.000 0.433 244 N N -0.893 117.814 118.700 0.013 0.000 2.270 244 N HA -0.102 4.636 4.740 -0.003 0.000 0.181 244 N C 1.592 177.099 175.510 -0.006 0.000 1.016 244 N CA 1.295 54.341 53.050 -0.006 0.000 0.870 244 N CB 0.087 38.567 38.487 -0.012 0.000 0.979 244 N HN 0.502 nan 8.380 nan 0.000 0.431 245 S N 0.264 115.964 115.700 -0.000 0.000 2.522 245 S HA 0.036 4.504 4.470 -0.003 0.000 0.227 245 S C 0.985 175.580 174.600 -0.008 0.000 0.986 245 S CA -0.041 58.157 58.200 -0.004 0.000 0.929 245 S CB -0.225 62.974 63.200 -0.001 0.000 0.769 245 S HN -0.071 nan 8.310 nan 0.000 0.529 246 V N 4.094 124.003 119.914 -0.008 0.000 2.434 246 V HA 0.039 4.157 4.120 -0.003 0.000 0.281 246 V C 1.524 177.604 176.094 -0.023 0.000 1.005 246 V CA 0.688 62.978 62.300 -0.016 0.000 1.089 246 V CB -0.075 31.739 31.823 -0.015 0.000 0.978 246 V HN 0.601 nan 8.190 nan 0.000 0.474 247 T N 1.857 116.397 114.554 -0.023 0.000 3.044 247 T HA 0.120 4.468 4.350 -0.003 0.000 0.255 247 T C 0.401 175.083 174.700 -0.030 0.000 1.073 247 T CA 0.173 62.258 62.100 -0.024 0.000 1.125 247 T CB 0.145 69.002 68.868 -0.018 0.000 0.908 247 T HN 0.803 nan 8.240 nan 0.000 0.480 248 E N 0.597 120.776 120.200 -0.035 0.000 2.390 248 E HA 0.685 5.033 4.350 -0.003 0.000 0.277 248 E C -1.771 174.798 176.600 -0.052 0.000 0.939 248 E CA -1.517 54.858 56.400 -0.041 0.000 0.769 248 E CB 2.231 31.911 29.700 -0.032 0.000 1.251 248 E HN 0.176 nan 8.360 nan 0.000 0.450 249 A N 2.006 124.789 122.820 -0.062 0.000 2.465 249 A HA 0.684 5.002 4.320 -0.003 0.000 0.292 249 A C -1.242 176.295 177.584 -0.079 0.000 1.041 249 A CA -0.610 51.380 52.037 -0.078 0.000 0.718 249 A CB 0.839 19.790 19.000 -0.082 0.000 1.266 249 A HN 0.859 nan 8.150 nan 0.000 0.403 250 N N 0.555 119.202 118.700 -0.089 0.000 3.387 250 N HA 0.229 4.967 4.740 -0.003 0.000 0.294 250 N C 0.235 175.687 175.510 -0.097 0.000 1.519 250 N CA -0.674 52.331 53.050 -0.074 0.000 0.875 250 N CB 0.221 38.679 38.487 -0.049 0.000 1.657 250 N HN 0.159 nan 8.380 nan 0.000 0.527 251 Q N -0.912 118.845 119.800 -0.071 0.000 2.234 251 Q HA -0.155 4.183 4.340 -0.003 0.000 0.206 251 Q C 1.973 177.918 176.000 -0.092 0.000 0.980 251 Q CA 2.666 58.422 55.803 -0.079 0.000 0.869 251 Q CB -0.788 27.927 28.738 -0.038 0.000 0.912 251 Q HN 0.834 nan 8.270 nan 0.000 0.436 252 Q N 1.086 120.842 119.800 -0.073 0.000 2.212 252 Q HA -0.002 4.336 4.340 -0.003 0.000 0.199 252 Q C 0.730 176.672 176.000 -0.096 0.000 0.950 252 Q CA 1.173 56.937 55.803 -0.066 0.000 0.863 252 Q CB -0.002 28.712 28.738 -0.040 0.000 0.944 252 Q HN 0.257 nan 8.270 nan 0.000 0.465 253 K N 1.466 121.795 120.400 -0.119 0.000 2.842 253 K HA 0.263 4.581 4.320 -0.003 0.000 0.176 253 K C -2.920 173.557 176.600 -0.205 0.000 1.080 253 K CA -2.008 54.196 56.287 -0.139 0.000 0.954 253 K CB 2.007 34.455 32.500 -0.086 0.000 1.203 253 K HN 0.275 nan 8.250 nan 0.000 0.611 254 P HA -0.088 nan 4.420 nan 0.000 0.263 254 P C -0.520 176.602 177.300 -0.297 0.000 1.195 254 P CA -0.376 62.451 63.100 -0.456 0.000 0.762 254 P CB 0.656 31.765 31.700 -0.985 0.000 0.799 255 L N 5.591 126.731 121.223 -0.138 0.000 2.326 255 L HA 0.443 4.781 4.340 -0.003 0.000 0.278 255 L C -0.723 176.156 176.870 0.016 0.000 1.092 255 L CA -0.443 54.364 54.840 -0.054 0.000 0.810 255 L CB 0.538 42.568 42.059 -0.049 0.000 1.153 255 L HN 0.229 nan 8.230 nan 0.000 0.439 256 L N 5.268 126.509 121.223 0.030 0.000 2.446 256 L HA 0.767 5.105 4.340 -0.003 0.000 0.268 256 L C -0.344 176.401 176.870 -0.209 0.000 0.975 256 L CA -0.021 54.807 54.840 -0.019 0.000 0.848 256 L CB 1.404 43.504 42.059 0.067 0.000 1.225 256 L HN 0.669 nan 8.230 nan 0.000 0.410 257 G N 5.645 114.269 108.800 -0.294 0.000 2.370 257 G HA2 0.602 4.560 3.960 -0.003 0.000 0.317 257 G HA3 0.602 4.560 3.960 -0.003 0.000 0.317 257 G C -1.264 173.072 174.900 -0.940 0.000 1.162 257 G CA -0.418 44.284 45.100 -0.663 0.000 0.922 257 G HN 0.529 nan 8.290 nan 0.000 0.454 258 L N 2.649 123.281 121.223 -0.984 0.000 2.318 258 L HA 0.398 4.736 4.340 -0.003 0.000 0.277 258 L C -0.130 176.349 176.870 -0.650 0.000 1.008 258 L CA -0.622 53.803 54.840 -0.690 0.000 0.846 258 L CB 1.254 42.978 42.059 -0.558 0.000 1.220 258 L HN 0.566 nan 8.230 nan 0.000 0.423 259 F N 1.436 121.335 119.950 -0.085 0.000 2.704 259 F HA 0.519 5.044 4.527 -0.003 0.000 0.304 259 F C 1.029 176.804 175.800 -0.042 0.000 1.094 259 F CA -0.327 57.638 58.000 -0.059 0.000 1.275 259 F CB 0.475 39.445 39.000 -0.050 0.000 1.073 259 F HN 0.430 nan 8.300 nan 0.000 0.586 260 A N -0.505 122.369 122.820 0.089 0.000 2.549 260 A HA 0.482 4.800 4.320 -0.003 0.000 0.297 260 A C 0.000 177.602 177.584 0.029 0.000 1.061 260 A CA -0.568 51.507 52.037 0.063 0.000 0.690 260 A CB 0.800 19.844 19.000 0.074 0.000 1.287 260 A HN -0.058 nan 8.150 nan 0.000 0.402 261 D N 1.004 121.422 120.400 0.031 0.000 2.097 261 D HA 0.039 4.677 4.640 -0.003 0.000 0.197 261 D C 1.531 177.865 176.300 0.057 0.000 0.984 261 D CA 2.387 56.408 54.000 0.036 0.000 0.826 261 D CB 0.087 40.908 40.800 0.036 0.000 0.973 261 D HN 0.671 nan 8.370 nan 0.000 0.460 262 G N -0.116 108.719 108.800 0.058 0.000 3.374 262 G HA2 0.099 4.057 3.960 -0.003 0.000 0.200 262 G HA3 0.099 4.057 3.960 -0.003 0.000 0.200 262 G C 0.271 175.211 174.900 0.066 0.000 1.801 262 G CA -0.300 44.843 45.100 0.072 0.000 0.842 262 G HN 0.033 nan 8.290 nan 0.000 0.688 263 N N 0.585 119.321 118.700 0.060 0.000 2.530 263 N HA 0.296 5.034 4.740 -0.003 0.000 0.277 263 N C 0.209 175.747 175.510 0.047 0.000 1.168 263 N CA -0.075 53.007 53.050 0.053 0.000 0.979 263 N CB 1.293 39.807 38.487 0.046 0.000 1.141 263 N HN 0.249 nan 8.380 nan 0.000 0.459 264 M N 1.546 121.174 119.600 0.046 0.000 2.207 264 M HA 0.171 4.649 4.480 -0.003 0.000 0.311 264 M C -1.912 174.398 176.300 0.016 0.000 1.127 264 M CA -1.012 54.312 55.300 0.039 0.000 1.181 264 M CB 0.041 32.662 32.600 0.035 0.000 1.409 264 M HN 0.236 nan 8.290 nan 0.000 0.461 265 P HA 0.130 nan 4.420 nan 0.000 0.275 265 P C -1.159 176.135 177.300 -0.010 0.000 1.228 265 P CA -0.551 62.552 63.100 0.004 0.000 0.786 265 P CB 0.183 31.888 31.700 0.008 0.000 0.927 266 V N 1.450 121.361 119.914 -0.004 0.000 2.555 266 V HA 0.238 4.356 4.120 -0.003 0.000 0.286 266 V C 1.842 177.932 176.094 -0.007 0.000 1.044 266 V CA -0.348 61.941 62.300 -0.018 0.000 1.026 266 V CB 0.427 32.248 31.823 -0.004 0.000 0.981 266 V HN 0.540 nan 8.190 nan 0.000 0.480 267 R N 2.559 123.019 120.500 -0.067 0.000 2.083 267 R HA -0.074 4.264 4.340 -0.003 0.000 0.237 267 R C -0.086 176.309 176.300 0.158 0.000 1.137 267 R CA 1.630 57.695 56.100 -0.058 0.000 0.951 267 R CB 0.131 30.253 30.300 -0.296 0.000 0.851 267 R HN 0.741 nan 8.270 nan 0.000 0.434 268 W N 0.027 121.320 121.300 -0.012 0.000 2.781 268 W HA 0.485 5.143 4.660 -0.003 0.000 0.345 268 W C -0.802 175.703 176.519 -0.023 0.000 1.085 268 W CA -0.896 56.440 57.345 -0.015 0.000 1.198 268 W CB 0.721 30.162 29.460 -0.031 0.000 1.423 268 W HN -0.095 nan 8.180 nan 0.000 0.532 269 L N 1.679 123.025 121.223 0.205 0.000 2.341 269 L HA 1.039 5.377 4.340 -0.003 0.000 0.267 269 L C 0.495 177.406 176.870 0.069 0.000 1.009 269 L CA -0.826 54.076 54.840 0.103 0.000 0.819 269 L CB 2.034 44.133 42.059 0.068 0.000 1.323 269 L HN 0.510 nan 8.230 nan 0.000 0.425 270 G N 0.602 109.428 108.800 0.043 0.000 2.623 270 G HA2 0.664 4.622 3.960 -0.003 0.000 0.290 270 G HA3 0.664 4.622 3.960 -0.003 0.000 0.290 270 G C -3.166 171.743 174.900 0.015 0.000 1.437 270 G CA -0.908 44.206 45.100 0.024 0.000 0.798 270 G HN 0.290 nan 8.290 nan 0.000 0.488 271 P HA 0.250 nan 4.420 nan 0.000 0.272 271 P C -0.169 177.130 177.300 -0.002 0.000 1.240 271 P CA -0.398 62.707 63.100 0.008 0.000 0.791 271 P CB 0.692 32.401 31.700 0.015 0.000 0.978 272 K N 0.868 121.260 120.400 -0.013 0.000 2.258 272 K HA 0.442 4.760 4.320 -0.003 0.000 0.264 272 K C -0.059 176.529 176.600 -0.021 0.000 1.007 272 K CA -0.503 55.760 56.287 -0.041 0.000 0.941 272 K CB 0.347 32.822 32.500 -0.043 0.000 0.966 272 K HN 0.552 nan 8.250 nan 0.000 0.480 273 A N 2.027 124.819 122.820 -0.048 0.000 2.445 273 A HA 0.236 4.554 4.320 -0.003 0.000 0.242 273 A C 0.000 177.609 177.584 0.041 0.000 1.075 273 A CA 0.023 52.076 52.037 0.027 0.000 0.777 273 A CB 0.141 19.180 19.000 0.065 0.000 1.013 273 A HN 0.821 nan 8.150 nan 0.000 0.493 274 T N -1.205 113.394 114.554 0.075 0.000 2.864 274 T HA 0.497 4.845 4.350 -0.003 0.000 0.289 274 T C -0.520 174.252 174.700 0.120 0.000 1.082 274 T CA -0.538 61.617 62.100 0.091 0.000 1.009 274 T CB 0.708 69.626 68.868 0.082 0.000 1.234 274 T HN 0.669 nan 8.240 nan 0.000 0.526 275 Y N 2.108 122.420 120.300 0.020 0.000 2.569 275 Y HA 0.210 4.758 4.550 -0.003 0.000 0.332 275 Y C 0.890 176.821 175.900 0.052 0.000 1.120 275 Y CA 0.623 58.711 58.100 -0.019 0.000 1.416 275 Y CB -0.606 37.804 38.460 -0.083 0.000 1.210 275 Y HN 0.903 nan 8.280 nan 0.000 0.528 276 H N 2.165 120.914 119.070 -0.536 0.000 2.899 276 H HA -0.178 4.376 4.556 -0.003 0.000 0.282 276 H C 1.463 176.700 175.328 -0.151 0.000 1.198 276 H CA 0.536 56.344 56.048 -0.400 0.000 1.140 276 H CB -1.419 28.039 29.762 -0.506 0.000 1.317 276 H HN 0.901 nan 8.280 nan 0.000 0.375 277 G N 0.402 109.224 108.800 0.037 0.000 2.559 277 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.216 277 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.216 277 G C 1.661 176.580 174.900 0.030 0.000 1.126 277 G CA 0.693 45.820 45.100 0.045 0.000 0.778 277 G HN 0.656 nan 8.290 nan 0.000 0.543 278 N N 0.609 119.319 118.700 0.016 0.000 2.376 278 N HA 0.025 4.763 4.740 -0.003 0.000 0.177 278 N C 1.917 177.414 175.510 -0.023 0.000 1.024 278 N CA 0.532 53.584 53.050 0.004 0.000 0.893 278 N CB -0.171 38.317 38.487 0.002 0.000 0.980 278 N HN 0.386 nan 8.380 nan 0.000 0.439 279 I N 0.935 121.472 120.570 -0.055 0.000 2.385 279 I HA -0.062 4.106 4.170 -0.003 0.000 0.244 279 I C 0.817 176.907 176.117 -0.045 0.000 1.089 279 I CA 0.905 62.154 61.300 -0.086 0.000 1.410 279 I CB -0.044 37.835 38.000 -0.202 0.000 1.117 279 I HN -0.133 nan 8.210 nan 0.000 0.429 280 D N 1.077 121.464 120.400 -0.021 0.000 2.340 280 D HA 0.104 4.742 4.640 -0.003 0.000 0.220 280 D C 0.148 176.458 176.300 0.016 0.000 1.039 280 D CA 0.583 54.587 54.000 0.007 0.000 0.866 280 D CB 0.229 41.050 40.800 0.036 0.000 0.913 280 D HN 0.229 nan 8.370 nan 0.000 0.523 281 K N 0.534 120.943 120.400 0.015 0.000 2.477 281 K HA 0.440 4.758 4.320 -0.003 0.000 0.255 281 K C -2.693 173.917 176.600 0.017 0.000 0.952 281 K CA -1.733 54.566 56.287 0.020 0.000 0.826 281 K CB 1.866 34.384 32.500 0.029 0.000 1.331 281 K HN -0.239 nan 8.250 nan 0.000 0.437 282 P HA -0.032 nan 4.420 nan 0.000 0.270 282 P C -0.870 176.444 177.300 0.024 0.000 1.221 282 P CA -0.069 63.041 63.100 0.016 0.000 0.788 282 P CB 0.354 32.063 31.700 0.014 0.000 0.904 283 A N 1.612 124.447 122.820 0.025 0.000 2.440 283 A HA 0.325 4.643 4.320 -0.003 0.000 0.251 283 A C -0.018 177.594 177.584 0.046 0.000 1.089 283 A CA -0.271 51.789 52.037 0.039 0.000 0.779 283 A CB -0.055 18.965 19.000 0.034 0.000 1.022 283 A HN 0.365 nan 8.150 nan 0.000 0.492 284 V N 2.276 122.229 119.914 0.066 0.000 2.644 284 V HA 0.436 4.554 4.120 -0.003 0.000 0.295 284 V C 0.608 176.762 176.094 0.100 0.000 1.053 284 V CA -0.085 62.253 62.300 0.065 0.000 0.987 284 V CB 1.792 33.649 31.823 0.057 0.000 1.006 284 V HN 0.972 nan 8.190 nan 0.000 0.472 285 T N 3.146 117.740 114.554 0.067 0.000 2.823 285 T HA 0.343 4.692 4.350 -0.003 0.000 0.279 285 T C -0.332 174.380 174.700 0.020 0.000 0.998 285 T CA -0.284 61.866 62.100 0.085 0.000 0.994 285 T CB 0.958 69.834 68.868 0.013 0.000 0.960 285 T HN 0.742 nan 8.240 nan 0.000 0.448 286 c N 2.969 121.555 118.600 -0.024 0.000 2.536 286 c HA 0.534 5.102 4.570 -0.003 0.000 0.396 286 c C 1.135 175.081 174.090 -0.240 0.000 1.279 286 c CA -0.617 55.614 56.329 -0.163 0.000 2.148 286 c CB -0.001 42.322 42.510 -0.311 0.000 2.584 286 c HN 0.817 nan 8.230 nan 0.000 0.579 287 T N 4.989 119.467 114.554 -0.127 0.000 2.799 287 T HA 0.328 4.676 4.350 -0.003 0.000 0.286 287 T C -2.445 172.222 174.700 -0.056 0.000 0.973 287 T CA -0.590 61.452 62.100 -0.096 0.000 1.035 287 T CB 0.980 69.833 68.868 -0.025 0.000 0.932 287 T HN 0.462 nan 8.240 nan 0.000 0.469 288 P HA 0.066 nan 4.420 nan 0.000 0.266 288 P C -0.213 177.159 177.300 0.120 0.000 1.195 288 P CA -0.409 62.770 63.100 0.133 0.000 0.768 288 P CB 0.350 32.109 31.700 0.099 0.000 0.838 289 N N 4.423 123.218 118.700 0.159 0.000 2.416 289 N HA 0.070 4.808 4.740 -0.003 0.000 0.265 289 N C -1.616 173.933 175.510 0.066 0.000 1.195 289 N CA -1.927 51.181 53.050 0.097 0.000 0.943 289 N CB -0.021 38.521 38.487 0.092 0.000 1.115 289 N HN 0.180 nan 8.380 nan 0.000 0.481 290 P HA -0.125 nan 4.420 nan 0.000 0.216 290 P C 0.038 177.354 177.300 0.028 0.000 1.150 290 P CA 1.341 64.460 63.100 0.033 0.000 0.837 290 P CB 0.213 31.927 31.700 0.024 0.000 0.786 291 Q N -0.508 119.308 119.800 0.028 0.000 2.294 291 Q HA 0.052 4.390 4.340 -0.003 0.000 0.256 291 Q C 1.678 177.690 176.000 0.021 0.000 0.907 291 Q CA -0.149 55.667 55.803 0.022 0.000 0.954 291 Q CB -0.189 28.562 28.738 0.021 0.000 1.102 291 Q HN 0.366 nan 8.270 nan 0.000 0.429 292 R N -0.704 119.809 120.500 0.022 0.000 2.128 292 R HA 0.110 4.448 4.340 -0.003 0.000 0.211 292 R C -0.063 176.236 176.300 -0.002 0.000 1.067 292 R CA 0.198 56.305 56.100 0.011 0.000 1.010 292 R CB 0.062 30.372 30.300 0.018 0.000 0.922 292 R HN 0.079 nan 8.270 nan 0.000 0.457 293 N N 0.831 119.532 118.700 0.001 0.000 4.331 293 N HA -0.134 4.604 4.740 -0.003 0.000 0.334 293 N C -1.178 174.322 175.510 -0.018 0.000 2.127 293 N CA 0.731 53.778 53.050 -0.005 0.000 2.902 293 N CB -0.488 37.996 38.487 -0.005 0.000 0.345 293 N HN 0.264 nan 8.380 nan 0.000 0.720 294 D N 0.036 120.428 120.400 -0.013 0.000 2.363 294 D HA 0.031 4.669 4.640 -0.003 0.000 0.226 294 D C 1.556 177.840 176.300 -0.027 0.000 1.020 294 D CA 1.204 55.191 54.000 -0.021 0.000 0.892 294 D CB 0.229 41.022 40.800 -0.012 0.000 0.900 294 D HN 0.519 nan 8.370 nan 0.000 0.531 295 S N -1.267 114.420 115.700 -0.021 0.000 2.458 295 S HA 0.055 4.523 4.470 -0.003 0.000 0.223 295 S C 0.834 175.411 174.600 -0.039 0.000 1.019 295 S CA -0.273 57.918 58.200 -0.014 0.000 0.937 295 S CB 0.359 63.564 63.200 0.008 0.000 0.788 295 S HN -0.077 nan 8.310 nan 0.000 0.511 296 V N 5.384 125.259 119.914 -0.066 0.000 2.364 296 V HA 0.387 4.505 4.120 -0.003 0.000 0.272 296 V C -2.137 173.823 176.094 -0.223 0.000 1.036 296 V CA -2.211 60.010 62.300 -0.131 0.000 0.880 296 V CB 0.900 32.681 31.823 -0.069 0.000 0.991 296 V HN 0.273 nan 8.190 nan 0.000 0.460 297 P HA 0.150 nan 4.420 nan 0.000 0.270 297 P C -0.027 177.102 177.300 -0.285 0.000 1.223 297 P CA 0.043 62.925 63.100 -0.363 0.000 0.785 297 P CB 0.507 31.886 31.700 -0.534 0.000 0.923 298 T N -1.123 113.312 114.554 -0.198 0.000 2.912 298 T HA 0.206 4.555 4.350 -0.003 0.000 0.280 298 T C 1.213 175.823 174.700 -0.151 0.000 0.989 298 T CA -0.808 61.202 62.100 -0.150 0.000 0.995 298 T CB 0.538 69.342 68.868 -0.107 0.000 1.077 298 T HN 0.179 nan 8.240 nan 0.000 0.531 299 L N 1.255 122.403 121.223 -0.125 0.000 2.042 299 L HA 0.070 4.408 4.340 -0.003 0.000 0.210 299 L C 2.729 179.535 176.870 -0.107 0.000 1.076 299 L CA 2.382 57.155 54.840 -0.111 0.000 0.749 299 L CB -1.488 40.509 42.059 -0.104 0.000 0.893 299 L HN 0.928 nan 8.230 nan 0.000 0.432 300 A N -1.317 121.443 122.820 -0.101 0.000 1.933 300 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 300 A C 2.208 179.739 177.584 -0.089 0.000 1.175 300 A CA 1.875 53.860 52.037 -0.087 0.000 0.628 300 A CB -0.542 18.414 19.000 -0.074 0.000 0.814 300 A HN 0.653 nan 8.150 nan 0.000 0.444 301 Q N -1.074 118.665 119.800 -0.101 0.000 2.046 301 Q HA -0.098 4.240 4.340 -0.003 0.000 0.200 301 Q C 2.267 178.196 176.000 -0.117 0.000 0.975 301 Q CA 1.637 57.376 55.803 -0.107 0.000 0.836 301 Q CB -0.248 28.414 28.738 -0.126 0.000 0.896 301 Q HN 0.699 nan 8.270 nan 0.000 0.428 302 M N -0.229 119.289 119.600 -0.136 0.000 2.086 302 M HA -0.177 4.301 4.480 -0.003 0.000 0.261 302 M C 2.211 178.450 176.300 -0.102 0.000 1.067 302 M CA 1.475 56.706 55.300 -0.116 0.000 1.116 302 M CB -0.475 32.060 32.600 -0.107 0.000 1.348 302 M HN 0.219 nan 8.290 nan 0.000 0.407 303 T N -0.109 114.383 114.554 -0.104 0.000 2.684 303 T HA -0.205 4.143 4.350 -0.003 0.000 0.267 303 T C 1.326 175.948 174.700 -0.131 0.000 1.036 303 T CA 1.961 63.994 62.100 -0.113 0.000 1.148 303 T CB -0.444 68.367 68.868 -0.095 0.000 0.863 303 T HN 0.378 nan 8.240 nan 0.000 0.436 304 D N 0.215 120.550 120.400 -0.109 0.000 2.144 304 D HA -0.053 4.585 4.640 -0.003 0.000 0.200 304 D C 2.263 178.486 176.300 -0.127 0.000 0.978 304 D CA 0.758 54.695 54.000 -0.106 0.000 0.833 304 D CB 0.010 40.768 40.800 -0.069 0.000 0.961 304 D HN -0.039 nan 8.370 nan 0.000 0.470 305 K N 0.548 120.880 120.400 -0.114 0.000 2.002 305 K HA 0.005 4.323 4.320 -0.003 0.000 0.209 305 K C 1.934 178.442 176.600 -0.153 0.000 1.048 305 K CA 1.306 57.527 56.287 -0.109 0.000 0.930 305 K CB -0.924 31.529 32.500 -0.078 0.000 0.714 305 K HN 0.123 nan 8.250 nan 0.000 0.438 306 A N 1.090 123.808 122.820 -0.170 0.000 1.892 306 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 306 A C 2.405 179.753 177.584 -0.393 0.000 1.188 306 A CA 1.913 53.809 52.037 -0.234 0.000 0.631 306 A CB -0.719 18.157 19.000 -0.207 0.000 0.822 306 A HN 0.340 nan 8.150 nan 0.000 0.447 307 I N -0.690 119.624 120.570 -0.426 0.000 2.286 307 I HA -0.255 3.913 4.170 -0.003 0.000 0.248 307 I C 2.581 178.393 176.117 -0.508 0.000 1.115 307 I CA 1.703 62.618 61.300 -0.642 0.000 1.392 307 I CB -0.339 37.338 38.000 -0.539 0.000 1.065 307 I HN 0.515 nan 8.210 nan 0.000 0.418 308 E N 1.339 121.364 120.200 -0.292 0.000 2.077 308 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 308 E C 2.335 178.833 176.600 -0.170 0.000 0.989 308 E CA 1.286 57.580 56.400 -0.176 0.000 0.800 308 E CB 0.048 29.682 29.700 -0.110 0.000 0.746 308 E HN 0.477 nan 8.360 nan 0.000 0.452 309 L N 0.392 121.497 121.223 -0.196 0.000 2.023 309 L HA -0.144 4.194 4.340 -0.003 0.000 0.205 309 L C 2.700 179.449 176.870 -0.201 0.000 1.073 309 L CA 0.687 55.431 54.840 -0.161 0.000 0.745 309 L CB -0.439 41.535 42.059 -0.142 0.000 0.900 309 L HN 0.186 nan 8.230 nan 0.000 0.435 310 L N 0.008 121.023 121.223 -0.346 0.000 2.127 310 L HA -0.177 4.161 4.340 -0.003 0.000 0.211 310 L C 2.629 179.330 176.870 -0.282 0.000 1.089 310 L CA 1.392 55.985 54.840 -0.412 0.000 0.757 310 L CB -0.601 40.957 42.059 -0.835 0.000 0.899 310 L HN 0.391 nan 8.230 nan 0.000 0.434 311 S N -1.250 114.289 115.700 -0.267 0.000 2.603 311 S HA -0.031 4.437 4.470 -0.003 0.000 0.229 311 S C 1.612 176.263 174.600 0.086 0.000 0.972 311 S CA 0.185 58.421 58.200 0.060 0.000 0.935 311 S CB -0.175 63.083 63.200 0.095 0.000 0.769 311 S HN 0.365 nan 8.310 nan 0.000 0.536 312 K N 1.904 122.313 120.400 0.016 0.000 2.366 312 K HA 0.086 4.404 4.320 -0.003 0.000 0.198 312 K C 0.591 177.219 176.600 0.046 0.000 1.044 312 K CA 0.025 56.329 56.287 0.029 0.000 0.973 312 K CB -0.457 32.042 32.500 -0.002 0.000 0.767 312 K HN 0.416 nan 8.250 nan 0.000 0.475 313 N N 2.723 121.458 118.700 0.058 0.000 2.416 313 N HA -0.091 4.647 4.740 -0.003 0.000 0.271 313 N C 0.643 176.207 175.510 0.091 0.000 1.245 313 N CA 0.376 53.468 53.050 0.070 0.000 0.940 313 N CB 1.100 39.639 38.487 0.087 0.000 1.175 313 N HN 0.050 nan 8.380 nan 0.000 0.483 314 E N 3.179 123.419 120.200 0.067 0.000 2.396 314 E HA -0.131 4.217 4.350 -0.003 0.000 0.200 314 E C 0.870 177.508 176.600 0.063 0.000 1.023 314 E CA 1.191 57.630 56.400 0.064 0.000 0.857 314 E CB 0.230 29.957 29.700 0.044 0.000 0.775 314 E HN 0.388 nan 8.360 nan 0.000 0.525 315 K N -0.407 120.032 120.400 0.066 0.000 2.361 315 K HA 0.184 4.502 4.320 -0.003 0.000 0.194 315 K C 0.387 177.026 176.600 0.065 0.000 1.032 315 K CA 0.739 57.059 56.287 0.055 0.000 1.048 315 K CB 0.695 33.223 32.500 0.047 0.000 0.842 315 K HN 0.243 nan 8.250 nan 0.000 0.526 316 G N 0.858 109.720 108.800 0.104 0.000 2.384 316 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.668 316 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.668 316 G C -1.163 173.859 174.900 0.204 0.000 1.280 316 G CA -0.522 44.638 45.100 0.100 0.000 0.992 316 G HN 0.141 nan 8.290 nan 0.000 0.512 317 F N -1.995 117.997 119.950 0.071 0.000 2.693 317 F HA 0.863 5.388 4.527 -0.003 0.000 0.309 317 F C -1.452 174.420 175.800 0.120 0.000 1.129 317 F CA -2.201 55.842 58.000 0.071 0.000 0.948 317 F CB 1.389 40.393 39.000 0.008 0.000 1.315 317 F HN 1.055 nan 8.300 nan 0.000 0.447 318 F N 3.763 123.900 119.950 0.311 0.000 2.520 318 F HA 0.851 5.376 4.527 -0.003 0.000 0.322 318 F C -2.110 173.881 175.800 0.318 0.000 1.103 318 F CA -1.299 56.825 58.000 0.207 0.000 0.926 318 F CB 1.894 40.952 39.000 0.097 0.000 1.154 318 F HN 0.748 nan 8.300 nan 0.000 0.453 319 L N 5.501 126.326 121.223 -0.664 0.000 2.464 319 L HA 0.483 4.821 4.340 -0.003 0.000 0.266 319 L C -1.581 174.843 176.870 -0.743 0.000 0.965 319 L CA -0.242 54.310 54.840 -0.480 0.000 0.833 319 L CB 2.066 44.074 42.059 -0.085 0.000 1.296 319 L HN 0.779 nan 8.230 nan 0.000 0.405 320 Q N 3.306 122.829 119.800 -0.461 0.000 2.312 320 Q HA 0.797 5.135 4.340 -0.003 0.000 0.263 320 Q C -1.937 174.004 176.000 -0.098 0.000 0.995 320 Q CA -0.732 54.941 55.803 -0.218 0.000 0.853 320 Q CB 2.124 30.902 28.738 0.068 0.000 1.300 320 Q HN 0.622 nan 8.270 nan 0.000 0.448 321 V N 3.704 123.569 119.914 -0.081 0.000 2.577 321 V HA 0.383 4.501 4.120 -0.003 0.000 0.303 321 V C -0.866 175.204 176.094 -0.040 0.000 1.042 321 V CA -0.683 61.581 62.300 -0.060 0.000 0.872 321 V CB 1.775 33.548 31.823 -0.084 0.000 0.998 321 V HN 0.808 nan 8.190 nan 0.000 0.423 322 E N 3.094 123.287 120.200 -0.010 0.000 2.176 322 E HA 0.593 4.942 4.350 -0.003 0.000 0.267 322 E C -0.179 176.411 176.600 -0.017 0.000 0.893 322 E CA -0.595 55.807 56.400 0.003 0.000 0.761 322 E CB 2.024 31.759 29.700 0.058 0.000 1.133 322 E HN 0.833 nan 8.360 nan 0.000 0.409 323 G N 2.882 111.659 108.800 -0.039 0.000 2.504 323 G HA2 0.579 4.537 3.960 -0.003 0.000 0.326 323 G HA3 0.579 4.537 3.960 -0.003 0.000 0.326 323 G C -0.488 174.392 174.900 -0.033 0.000 1.073 323 G CA 0.179 45.244 45.100 -0.058 0.000 1.030 323 G HN 0.531 nan 8.290 nan 0.000 0.448 324 A N 2.256 125.068 122.820 -0.013 0.000 2.686 324 A HA 0.907 5.225 4.320 -0.003 0.000 0.263 324 A C 0.769 178.353 177.584 0.000 0.000 1.264 324 A CA -0.442 51.602 52.037 0.012 0.000 0.799 324 A CB 0.328 19.355 19.000 0.046 0.000 1.363 324 A HN 0.658 nan 8.150 nan 0.000 0.507 334 N N 0.768 119.261 118.700 -0.345 0.000 2.762 334 N HA 0.477 5.215 4.740 -0.003 0.000 0.252 334 N C -2.196 173.293 175.510 -0.034 0.000 1.269 334 N CA -1.716 51.255 53.050 -0.131 0.000 0.799 334 N CB 1.602 40.046 38.487 -0.071 0.000 1.173 334 N HN 0.021 nan 8.380 nan 0.000 0.516 335 P HA -0.091 nan 4.420 nan 0.000 0.215 335 P C 0.986 178.327 177.300 0.068 0.000 1.157 335 P CA 0.798 63.987 63.100 0.149 0.000 0.863 335 P CB 0.263 32.086 31.700 0.204 0.000 0.787 336 c N -0.767 117.855 118.600 0.037 0.000 2.401 336 c HA -0.090 4.478 4.570 -0.003 0.000 0.276 336 c C 2.965 177.131 174.090 0.128 0.000 1.233 336 c CA 1.707 58.081 56.329 0.075 0.000 1.753 336 c CB -2.047 40.509 42.510 0.077 0.000 2.029 336 c HN 0.325 nan 8.230 nan 0.000 0.478 337 G N -1.004 107.836 108.800 0.067 0.000 2.408 337 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 337 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 337 G C 1.558 176.443 174.900 -0.024 0.000 1.150 337 G CA 0.835 45.947 45.100 0.020 0.000 0.776 337 G HN 0.685 nan 8.290 nan 0.000 0.542 338 Q N 0.001 119.809 119.800 0.013 0.000 2.002 338 Q HA -0.107 4.231 4.340 -0.003 0.000 0.204 338 Q C 2.559 178.545 176.000 -0.023 0.000 0.988 338 Q CA 1.458 57.277 55.803 0.027 0.000 0.843 338 Q CB -0.250 28.555 28.738 0.110 0.000 0.908 338 Q HN 0.527 nan 8.270 nan 0.000 0.420 339 I N 0.346 120.908 120.570 -0.013 0.000 2.286 339 I HA -0.181 3.987 4.170 -0.003 0.000 0.248 339 I C 2.325 178.284 176.117 -0.263 0.000 1.115 339 I CA 1.052 62.332 61.300 -0.034 0.000 1.392 339 I CB -0.533 37.492 38.000 0.043 0.000 1.065 339 I HN 0.382 nan 8.210 nan 0.000 0.418 340 G N 0.116 108.629 108.800 -0.478 0.000 2.443 340 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.219 340 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.219 340 G C 1.535 176.076 174.900 -0.598 0.000 1.131 340 G CA 0.378 44.845 45.100 -1.054 0.000 0.775 340 G HN 0.255 nan 8.290 nan 0.000 0.547 341 E N 0.474 120.474 120.200 -0.333 0.000 2.216 341 E HA -0.030 4.318 4.350 -0.003 0.000 0.192 341 E C 2.686 179.146 176.600 -0.234 0.000 0.988 341 E CA 0.806 57.065 56.400 -0.236 0.000 0.834 341 E CB -0.450 29.167 29.700 -0.137 0.000 0.772 341 E HN 0.327 nan 8.360 nan 0.000 0.479 342 T N 0.809 115.223 114.554 -0.234 0.000 2.904 342 T HA -0.056 4.292 4.350 -0.003 0.000 0.267 342 T C 2.134 176.608 174.700 -0.377 0.000 1.059 342 T CA 0.806 62.741 62.100 -0.274 0.000 1.137 342 T CB -0.085 68.661 68.868 -0.203 0.000 0.879 342 T HN -0.038 nan 8.240 nan 0.000 0.467 343 V N 1.945 121.665 119.914 -0.323 0.000 2.270 343 V HA -0.174 3.944 4.120 -0.003 0.000 0.245 343 V C 2.506 178.453 176.094 -0.245 0.000 1.043 343 V CA 1.629 63.781 62.300 -0.248 0.000 1.014 343 V CB -0.543 31.109 31.823 -0.286 0.000 0.645 343 V HN 0.398 nan 8.190 nan 0.000 0.447 344 D N -0.064 120.173 120.400 -0.272 0.000 2.126 344 D HA -0.217 4.421 4.640 -0.003 0.000 0.190 344 D C 2.042 178.231 176.300 -0.186 0.000 1.001 344 D CA 1.853 55.729 54.000 -0.207 0.000 0.841 344 D CB -0.256 40.424 40.800 -0.201 0.000 0.949 344 D HN 0.334 nan 8.370 nan 0.000 0.446 345 L N 1.155 122.251 121.223 -0.212 0.000 2.046 345 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 345 L C 1.850 178.587 176.870 -0.221 0.000 1.077 345 L CA 2.038 56.758 54.840 -0.200 0.000 0.747 345 L CB -0.771 41.162 42.059 -0.210 0.000 0.896 345 L HN -0.079 nan 8.230 nan 0.000 0.432 346 D N -0.687 119.531 120.400 -0.304 0.000 2.172 346 D HA -0.265 4.373 4.640 -0.003 0.000 0.196 346 D C 1.937 178.135 176.300 -0.170 0.000 0.999 346 D CA 1.824 55.643 54.000 -0.302 0.000 0.856 346 D CB -0.034 40.505 40.800 -0.435 0.000 0.934 346 D HN 0.606 nan 8.370 nan 0.000 0.453 347 E N -0.325 119.795 120.200 -0.133 0.000 2.106 347 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 347 E C 2.172 178.721 176.600 -0.086 0.000 0.984 347 E CA 0.850 57.199 56.400 -0.086 0.000 0.806 347 E CB -0.151 29.506 29.700 -0.072 0.000 0.750 347 E HN 0.406 nan 8.360 nan 0.000 0.458 348 A N 1.010 123.768 122.820 -0.103 0.000 1.898 348 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 348 A C 2.496 180.031 177.584 -0.081 0.000 1.181 348 A CA 0.991 52.973 52.037 -0.091 0.000 0.620 348 A CB -0.547 18.392 19.000 -0.102 0.000 0.819 348 A HN 0.104 nan 8.150 nan 0.000 0.442 349 V N -0.085 119.769 119.914 -0.101 0.000 2.343 349 V HA -0.324 3.794 4.120 -0.003 0.000 0.247 349 V C 2.611 178.663 176.094 -0.070 0.000 1.051 349 V CA 2.190 64.436 62.300 -0.090 0.000 1.036 349 V CB -1.003 30.745 31.823 -0.126 0.000 0.654 349 V HN 0.617 nan 8.190 nan 0.000 0.451 350 Q N -0.324 119.429 119.800 -0.078 0.000 2.045 350 Q HA -0.237 4.101 4.340 -0.003 0.000 0.206 350 Q C 2.629 178.612 176.000 -0.029 0.000 0.991 350 Q CA 1.797 57.564 55.803 -0.060 0.000 0.851 350 Q CB -0.230 28.476 28.738 -0.054 0.000 0.911 350 Q HN 0.511 nan 8.270 nan 0.000 0.418 351 R N 0.030 120.518 120.500 -0.021 0.000 2.083 351 R HA -0.131 4.207 4.340 -0.003 0.000 0.237 351 R C 2.177 178.509 176.300 0.055 0.000 1.137 351 R CA 1.357 57.462 56.100 0.008 0.000 0.951 351 R CB -1.073 29.218 30.300 -0.014 0.000 0.851 351 R HN 0.308 nan 8.270 nan 0.000 0.434 352 A N 1.458 124.302 122.820 0.040 0.000 1.908 352 A HA -0.133 4.185 4.320 -0.003 0.000 0.218 352 A C 2.446 180.118 177.584 0.146 0.000 1.181 352 A CA 1.319 53.417 52.037 0.101 0.000 0.627 352 A CB -0.624 18.405 19.000 0.048 0.000 0.818 352 A HN 0.206 nan 8.150 nan 0.000 0.445 353 L N -1.177 120.073 121.223 0.045 0.000 2.093 353 L HA -0.166 4.173 4.340 -0.003 0.000 0.208 353 L C 2.634 179.493 176.870 -0.019 0.000 1.085 353 L CA 1.539 56.360 54.840 -0.032 0.000 0.755 353 L CB -0.492 41.484 42.059 -0.139 0.000 0.904 353 L HN 0.564 nan 8.230 nan 0.000 0.435 354 E N 0.217 120.430 120.200 0.022 0.000 2.049 354 E HA -0.300 4.048 4.350 -0.003 0.000 0.198 354 E C 2.116 178.767 176.600 0.086 0.000 1.007 354 E CA 1.839 58.261 56.400 0.037 0.000 0.809 354 E CB -0.152 29.577 29.700 0.048 0.000 0.749 354 E HN 0.362 nan 8.360 nan 0.000 0.450 355 F N 0.989 120.954 119.950 0.025 0.000 2.102 355 F HA -0.159 4.366 4.527 -0.003 0.000 0.298 355 F C 2.068 177.915 175.800 0.077 0.000 1.105 355 F CA 1.749 59.783 58.000 0.057 0.000 1.239 355 F CB -0.595 38.457 39.000 0.087 0.000 0.991 355 F HN 0.064 nan 8.300 nan 0.000 0.474 356 A N 0.466 123.335 122.820 0.081 0.000 1.908 356 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 356 A C 2.247 179.866 177.584 0.059 0.000 1.181 356 A CA 1.967 54.033 52.037 0.049 0.000 0.627 356 A CB -0.716 18.475 19.000 0.317 0.000 0.818 356 A HN 0.507 nan 8.150 nan 0.000 0.445 357 K N -0.270 120.163 120.400 0.054 0.000 2.026 357 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 357 K C 2.124 178.706 176.600 -0.031 0.000 1.048 357 K CA 1.631 57.951 56.287 0.054 0.000 0.929 357 K CB -0.202 32.276 32.500 -0.036 0.000 0.713 357 K HN 0.388 nan 8.250 nan 0.000 0.439 358 K N 0.753 121.094 120.400 -0.098 0.000 2.063 358 K HA -0.164 4.154 4.320 -0.003 0.000 0.208 358 K C 2.224 178.707 176.600 -0.194 0.000 1.048 358 K CA 1.149 57.362 56.287 -0.123 0.000 0.928 358 K CB 0.080 32.514 32.500 -0.109 0.000 0.713 358 K HN 0.130 nan 8.250 nan 0.000 0.442 359 E N -0.299 119.679 120.200 -0.370 0.000 2.122 359 E HA -0.089 4.259 4.350 -0.003 0.000 0.190 359 E C 1.117 177.599 176.600 -0.197 0.000 0.977 359 E CA 1.044 57.219 56.400 -0.375 0.000 0.820 359 E CB 0.298 29.531 29.700 -0.779 0.000 0.770 359 E HN 0.422 nan 8.360 nan 0.000 0.462 360 G N 1.446 110.159 108.800 -0.146 0.000 2.155 360 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.257 360 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.257 360 G C 0.396 175.239 174.900 -0.096 0.000 0.983 360 G CA 0.586 45.636 45.100 -0.083 0.000 0.676 360 G HN 0.341 nan 8.290 nan 0.000 0.528 361 N N 0.075 118.709 118.700 -0.109 0.000 2.547 361 N HA 0.145 4.883 4.740 -0.003 0.000 0.285 361 N C -0.662 174.796 175.510 -0.087 0.000 1.600 361 N CA 0.115 53.113 53.050 -0.086 0.000 0.872 361 N CB 1.205 39.655 38.487 -0.061 0.000 1.412 361 N HN 0.236 nan 8.380 nan 0.000 0.489 362 T N 1.292 115.794 114.554 -0.088 0.000 2.824 362 T HA 0.354 4.702 4.350 -0.003 0.000 0.282 362 T C -0.487 174.179 174.700 -0.056 0.000 0.993 362 T CA -0.451 61.617 62.100 -0.053 0.000 0.967 362 T CB 2.238 71.141 68.868 0.057 0.000 0.960 362 T HN 0.031 nan 8.240 nan 0.000 0.441 363 L N 4.781 125.973 121.223 -0.052 0.000 2.276 363 L HA 0.694 5.032 4.340 -0.003 0.000 0.286 363 L C -0.927 175.950 176.870 0.012 0.000 1.061 363 L CA -0.231 54.587 54.840 -0.037 0.000 0.807 363 L CB 0.726 42.770 42.059 -0.025 0.000 1.177 363 L HN 0.436 nan 8.230 nan 0.000 0.429 364 V N 6.896 126.848 119.914 0.064 0.000 2.459 364 V HA 0.540 4.658 4.120 -0.003 0.000 0.295 364 V C -0.067 176.050 176.094 0.038 0.000 1.029 364 V CA -0.412 61.933 62.300 0.075 0.000 0.874 364 V CB 1.736 33.653 31.823 0.156 0.000 0.985 364 V HN 0.661 nan 8.190 nan 0.000 0.438 365 I N 4.503 125.065 120.570 -0.014 0.000 2.533 365 I HA 0.571 4.739 4.170 -0.003 0.000 0.290 365 I C -0.977 175.082 176.117 -0.096 0.000 1.056 365 I CA -0.753 60.516 61.300 -0.051 0.000 1.057 365 I CB 2.358 40.324 38.000 -0.058 0.000 1.240 365 I HN 0.257 nan 8.210 nan 0.000 0.423 366 V N 4.690 124.535 119.914 -0.115 0.000 2.531 366 V HA 0.756 4.874 4.120 -0.003 0.000 0.301 366 V C -0.214 175.767 176.094 -0.189 0.000 1.034 366 V CA -0.232 61.981 62.300 -0.144 0.000 0.865 366 V CB 1.959 33.711 31.823 -0.119 0.000 0.995 366 V HN 0.877 nan 8.190 nan 0.000 0.424 367 T N 2.791 117.211 114.554 -0.222 0.000 2.661 367 T HA 0.784 5.132 4.350 -0.003 0.000 0.305 367 T C -1.374 173.211 174.700 -0.192 0.000 1.441 367 T CA 0.388 62.338 62.100 -0.251 0.000 0.999 367 T CB 1.765 70.392 68.868 -0.400 0.000 1.650 367 T HN 1.092 nan 8.240 nan 0.000 0.489 368 A N 0.530 123.283 122.820 -0.112 0.000 2.350 368 A HA 0.691 5.009 4.320 -0.003 0.000 0.318 368 A C 0.801 178.440 177.584 0.091 0.000 1.132 368 A CA 0.083 52.099 52.037 -0.035 0.000 0.811 368 A CB 1.020 20.003 19.000 -0.028 0.000 1.313 368 A HN 0.903 nan 8.150 nan 0.000 0.454 369 D N -0.445 120.046 120.400 0.152 0.000 2.137 369 D HA 0.029 4.667 4.640 -0.003 0.000 0.202 369 D C 0.547 176.911 176.300 0.106 0.000 0.970 369 D CA 1.871 56.066 54.000 0.325 0.000 0.837 369 D CB -0.394 40.635 40.800 0.382 0.000 0.981 369 D HN 0.892 nan 8.370 nan 0.000 0.475 370 H N -3.435 115.527 119.070 -0.180 0.000 2.950 370 H HA 0.641 5.195 4.556 -0.003 0.000 0.307 370 H C -1.449 173.754 175.328 -0.208 0.000 1.403 370 H CA -1.134 54.665 56.048 -0.415 0.000 1.145 370 H CB 0.907 30.469 29.762 -0.334 0.000 1.844 370 H HN 0.102 nan 8.280 nan 0.000 0.515 371 A N 1.152 123.913 122.820 -0.098 0.000 2.371 371 A HA 0.341 4.659 4.320 -0.003 0.000 0.257 371 A C -0.531 176.986 177.584 -0.111 0.000 1.089 371 A CA -0.212 51.781 52.037 -0.074 0.000 0.794 371 A CB -0.007 19.050 19.000 0.095 0.000 1.029 371 A HN 0.756 nan 8.150 nan 0.000 0.488 372 H N -0.166 118.840 119.070 -0.106 0.000 2.994 372 H HA 0.571 5.125 4.556 -0.003 0.000 0.276 372 H C 0.829 176.145 175.328 -0.019 0.000 1.575 372 H CA -0.425 55.568 56.048 -0.092 0.000 1.583 372 H CB 1.518 31.248 29.762 -0.052 0.000 1.735 372 H HN 0.664 nan 8.280 nan 0.000 0.901 373 A N 0.401 123.301 122.820 0.134 0.000 2.465 373 A HA 0.133 4.451 4.320 -0.003 0.000 0.255 373 A C 0.068 177.647 177.584 -0.008 0.000 1.274 373 A CA -0.255 51.823 52.037 0.068 0.000 0.920 373 A CB -0.236 18.806 19.000 0.071 0.000 1.033 373 A HN 0.472 nan 8.150 nan 0.000 0.516 374 S N -0.159 115.502 115.700 -0.064 0.000 2.562 374 S HA 0.624 5.092 4.470 -0.003 0.000 0.275 374 S C -0.417 174.082 174.600 -0.169 0.000 1.281 374 S CA -0.530 57.485 58.200 -0.308 0.000 1.045 374 S CB 1.208 64.126 63.200 -0.471 0.000 0.962 374 S HN 0.456 nan 8.310 nan 0.000 0.503 375 Q N 1.025 120.708 119.800 -0.195 0.000 2.394 375 Q HA 0.542 4.880 4.340 -0.003 0.000 0.273 375 Q C -1.039 174.903 176.000 -0.097 0.000 1.089 375 Q CA -0.656 55.088 55.803 -0.098 0.000 0.812 375 Q CB 2.292 30.993 28.738 -0.060 0.000 1.353 375 Q HN 0.704 nan 8.270 nan 0.000 0.438 376 I N 2.568 123.111 120.570 -0.044 0.000 2.325 376 I HA 0.296 4.464 4.170 -0.003 0.000 0.291 376 I C -0.143 175.965 176.117 -0.015 0.000 1.019 376 I CA -0.584 60.703 61.300 -0.021 0.000 1.302 376 I CB 0.660 38.664 38.000 0.007 0.000 1.401 376 I HN 0.312 nan 8.210 nan 0.000 0.485 377 V N 3.042 122.948 119.914 -0.012 0.000 3.074 377 V HA 0.815 4.933 4.120 -0.003 0.000 0.314 377 V C 0.207 176.301 176.094 -0.000 0.000 1.117 377 V CA -1.208 61.088 62.300 -0.007 0.000 1.014 377 V CB 1.573 33.390 31.823 -0.011 0.000 1.057 377 V HN 0.750 nan 8.190 nan 0.000 0.438 378 A N 2.697 125.516 122.820 -0.001 0.000 2.548 378 A HA 0.440 4.758 4.320 -0.003 0.000 0.247 378 A C -0.783 176.798 177.584 -0.004 0.000 1.067 378 A CA -0.447 51.589 52.037 -0.001 0.000 0.757 378 A CB -0.399 18.600 19.000 -0.003 0.000 0.996 378 A HN 0.878 nan 8.150 nan 0.000 0.504 379 P HA -0.189 nan 4.420 nan 0.000 0.222 379 P C 0.477 177.766 177.300 -0.018 0.000 1.142 379 P CA 1.566 64.663 63.100 -0.005 0.000 0.788 379 P CB 0.063 31.762 31.700 -0.002 0.000 0.767 380 D N -1.457 118.930 120.400 -0.021 0.000 2.339 380 D HA -0.022 4.616 4.640 -0.003 0.000 0.217 380 D C 0.028 176.302 176.300 -0.044 0.000 1.050 380 D CA 0.105 54.084 54.000 -0.034 0.000 0.856 380 D CB -1.108 39.676 40.800 -0.028 0.000 0.922 380 D HN -0.017 nan 8.370 nan 0.000 0.518 381 T N 1.174 115.709 114.554 -0.031 0.000 2.933 381 T HA -0.001 4.347 4.350 -0.003 0.000 0.306 381 T C 0.266 174.942 174.700 -0.040 0.000 1.045 381 T CA 0.221 62.307 62.100 -0.023 0.000 1.143 381 T CB 0.720 69.586 68.868 -0.005 0.000 1.003 381 T HN -0.051 nan 8.240 nan 0.000 0.540 382 K N 2.611 123.001 120.400 -0.016 0.000 2.231 382 K HA 0.508 4.826 4.320 -0.003 0.000 0.255 382 K C 0.147 176.810 176.600 0.105 0.000 1.108 382 K CA -0.180 56.125 56.287 0.030 0.000 0.997 382 K CB 0.318 32.841 32.500 0.038 0.000 1.549 382 K HN 0.720 nan 8.250 nan 0.000 0.419 383 A N 2.957 125.837 122.820 0.100 0.000 2.332 383 A HA 0.330 4.648 4.320 -0.003 0.000 0.258 383 A C -1.423 176.217 177.584 0.093 0.000 1.087 383 A CA -1.077 51.007 52.037 0.078 0.000 0.802 383 A CB 0.010 19.044 19.000 0.057 0.000 1.042 383 A HN 0.575 nan 8.150 nan 0.000 0.489 384 P HA 0.109 nan 4.420 nan 0.000 0.252 384 P C 0.515 177.913 177.300 0.162 0.000 1.265 384 P CA 1.109 64.292 63.100 0.137 0.000 0.775 384 P CB 0.023 31.781 31.700 0.096 0.000 1.128 385 G N -0.367 108.516 108.800 0.137 0.000 3.021 385 G HA2 0.550 4.508 3.960 -0.003 0.000 0.290 385 G HA3 0.550 4.508 3.960 -0.003 0.000 0.290 385 G C -1.416 173.573 174.900 0.149 0.000 1.291 385 G CA -0.755 44.439 45.100 0.156 0.000 0.834 385 G HN 0.030 nan 8.290 nan 0.000 0.564 386 L N 1.764 123.093 121.223 0.176 0.000 2.265 386 L HA 0.506 4.844 4.340 -0.003 0.000 0.288 386 L C 0.445 177.453 176.870 0.230 0.000 1.058 386 L CA -0.489 54.461 54.840 0.184 0.000 0.809 386 L CB 1.065 43.225 42.059 0.169 0.000 1.179 386 L HN 0.721 nan 8.230 nan 0.000 0.429 387 T N 0.520 115.170 114.554 0.159 0.000 2.916 387 T HA 0.622 4.970 4.350 -0.003 0.000 0.292 387 T C -0.818 173.962 174.700 0.134 0.000 1.064 387 T CA -0.883 61.305 62.100 0.146 0.000 1.011 387 T CB 2.642 71.554 68.868 0.074 0.000 1.152 387 T HN 0.572 nan 8.240 nan 0.000 0.510 388 Q N -0.068 119.809 119.800 0.129 0.000 2.327 388 Q HA 0.596 4.934 4.340 -0.003 0.000 0.265 388 Q C -1.761 174.292 176.000 0.088 0.000 0.993 388 Q CA -0.862 55.005 55.803 0.106 0.000 0.885 388 Q CB 2.055 30.872 28.738 0.130 0.000 1.379 388 Q HN 1.151 nan 8.270 nan 0.000 0.408 389 A N 3.980 126.840 122.820 0.068 0.000 2.301 389 A HA 0.732 5.050 4.320 -0.003 0.000 0.298 389 A C -1.153 176.481 177.584 0.084 0.000 1.185 389 A CA -0.274 51.801 52.037 0.063 0.000 0.830 389 A CB 0.356 19.381 19.000 0.041 0.000 1.112 389 A HN 0.644 nan 8.150 nan 0.000 0.508 390 L N 1.844 123.134 121.223 0.112 0.000 2.354 390 L HA 0.392 4.730 4.340 -0.003 0.000 0.264 390 L C -0.220 176.746 176.870 0.160 0.000 1.008 390 L CA -0.509 54.435 54.840 0.174 0.000 0.819 390 L CB 2.268 44.480 42.059 0.256 0.000 1.339 390 L HN 0.751 nan 8.230 nan 0.000 0.420 391 N N 0.316 119.111 118.700 0.159 0.000 2.462 391 N HA 0.351 5.089 4.740 -0.003 0.000 0.242 391 N C -0.383 175.045 175.510 -0.136 0.000 1.010 391 N CA -0.390 52.675 53.050 0.024 0.000 0.939 391 N CB 1.077 39.562 38.487 -0.003 0.000 1.127 391 N HN 0.690 nan 8.380 nan 0.000 0.509 392 T N -0.956 113.496 114.554 -0.170 0.000 2.824 392 T HA 0.165 4.513 4.350 -0.003 0.000 0.277 392 T C 1.379 175.872 174.700 -0.346 0.000 0.975 392 T CA -0.567 61.316 62.100 -0.362 0.000 0.966 392 T CB 1.086 69.876 68.868 -0.130 0.000 1.054 392 T HN 0.263 nan 8.240 nan 0.000 0.533 393 K N 0.339 120.524 120.400 -0.359 0.000 2.173 393 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 393 K C 1.389 177.905 176.600 -0.140 0.000 1.046 393 K CA 1.870 58.023 56.287 -0.224 0.000 0.929 393 K CB -0.741 31.657 32.500 -0.171 0.000 0.720 393 K HN 0.639 nan 8.250 nan 0.000 0.453 394 D N -0.663 119.667 120.400 -0.118 0.000 2.363 394 D HA 0.055 4.693 4.640 -0.003 0.000 0.226 394 D C 0.680 176.939 176.300 -0.068 0.000 1.020 394 D CA 1.045 54.998 54.000 -0.077 0.000 0.892 394 D CB 0.013 40.778 40.800 -0.058 0.000 0.900 394 D HN 0.457 nan 8.370 nan 0.000 0.531 395 G N 0.711 109.462 108.800 -0.083 0.000 2.221 395 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.265 395 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.265 395 G C 0.242 175.115 174.900 -0.045 0.000 1.041 395 G CA 0.387 45.450 45.100 -0.063 0.000 0.807 395 G HN 0.635 nan 8.290 nan 0.000 0.502 396 A N -1.427 121.367 122.820 -0.044 0.000 2.469 396 A HA 0.994 5.312 4.320 -0.003 0.000 0.299 396 A C 0.169 177.745 177.584 -0.012 0.000 1.098 396 A CA -0.055 51.968 52.037 -0.024 0.000 0.737 396 A CB 2.043 21.030 19.000 -0.022 0.000 1.312 396 A HN 1.893 nan 8.150 nan 0.000 0.414 397 V N -0.061 119.854 119.914 0.002 0.000 2.539 397 V HA 0.800 4.918 4.120 -0.003 0.000 0.292 397 V C -0.140 175.974 176.094 0.033 0.000 1.045 397 V CA -0.643 61.670 62.300 0.022 0.000 0.945 397 V CB 1.276 33.112 31.823 0.022 0.000 0.993 397 V HN 1.038 nan 8.190 nan 0.000 0.464 398 M N 5.267 124.903 119.600 0.060 0.000 2.311 398 M HA 0.678 5.156 4.480 -0.003 0.000 0.325 398 M C -1.607 174.731 176.300 0.063 0.000 1.061 398 M CA -0.554 54.783 55.300 0.063 0.000 0.957 398 M CB 1.867 34.523 32.600 0.092 0.000 1.646 398 M HN 0.656 nan 8.290 nan 0.000 0.434 399 V N 6.254 126.192 119.914 0.041 0.000 2.394 399 V HA 0.452 4.570 4.120 -0.003 0.000 0.282 399 V C -0.120 175.986 176.094 0.020 0.000 1.031 399 V CA -0.433 61.889 62.300 0.037 0.000 0.881 399 V CB 1.646 33.482 31.823 0.021 0.000 0.982 399 V HN 0.962 nan 8.190 nan 0.000 0.451 400 M N 2.949 122.563 119.600 0.023 0.000 2.537 400 M HA 0.510 4.988 4.480 -0.003 0.000 0.324 400 M C -0.106 176.139 176.300 -0.092 0.000 1.187 400 M CA 0.024 55.289 55.300 -0.058 0.000 0.993 400 M CB 2.111 34.678 32.600 -0.055 0.000 1.666 400 M HN 0.630 nan 8.290 nan 0.000 0.461 401 S N 0.750 116.302 115.700 -0.247 0.000 2.542 401 S HA 0.739 5.207 4.470 -0.003 0.000 0.293 401 S C -1.712 172.608 174.600 -0.467 0.000 1.089 401 S CA -0.481 57.606 58.200 -0.190 0.000 0.961 401 S CB 0.911 64.062 63.200 -0.082 0.000 1.062 401 S HN 0.496 nan 8.310 nan 0.000 0.483 412 H N 0.147 119.242 119.070 0.042 0.000 2.629 412 H HA 0.883 5.437 4.556 -0.003 0.000 0.357 412 H C 0.939 176.344 175.328 0.128 0.000 1.121 412 H CA 0.255 56.353 56.048 0.083 0.000 1.406 412 H CB 1.194 31.112 29.762 0.260 0.000 1.456 412 H HN 1.453 nan 8.280 nan 0.000 0.579 413 T N -1.313 113.325 114.554 0.141 0.000 2.907 413 T HA 0.531 4.879 4.350 -0.003 0.000 0.290 413 T C 1.283 176.147 174.700 0.274 0.000 1.066 413 T CA -0.205 62.000 62.100 0.174 0.000 1.012 413 T CB 1.500 70.446 68.868 0.131 0.000 1.184 413 T HN 0.907 nan 8.240 nan 0.000 0.522 414 G N 0.044 109.000 108.800 0.259 0.000 3.042 414 G HA2 0.235 4.193 3.960 -0.003 0.000 0.212 414 G HA3 0.235 4.193 3.960 -0.003 0.000 0.212 414 G C 0.545 175.592 174.900 0.246 0.000 1.166 414 G CA -0.177 45.107 45.100 0.306 0.000 0.767 414 G HN 0.799 nan 8.290 nan 0.000 0.546 415 S N 0.754 116.597 115.700 0.238 0.000 2.549 415 S HA 0.202 4.670 4.470 -0.003 0.000 0.286 415 S C 0.947 175.689 174.600 0.235 0.000 1.314 415 S CA -0.566 57.742 58.200 0.179 0.000 1.062 415 S CB 0.370 63.661 63.200 0.152 0.000 0.865 415 S HN 0.624 nan 8.310 nan 0.000 0.498 416 Q N 2.953 122.829 119.800 0.126 0.000 2.474 416 Q HA 0.390 4.728 4.340 -0.003 0.000 0.256 416 Q C -0.385 175.769 176.000 0.257 0.000 1.048 416 Q CA -0.264 55.642 55.803 0.173 0.000 0.922 416 Q CB 0.155 28.970 28.738 0.127 0.000 1.288 416 Q HN 0.541 nan 8.270 nan 0.000 0.484 417 L N -2.412 119.004 121.223 0.323 0.000 2.502 417 L HA 0.599 4.937 4.340 -0.003 0.000 0.253 417 L C -0.604 176.329 176.870 0.105 0.000 1.070 417 L CA -1.370 53.599 54.840 0.214 0.000 0.871 417 L CB 1.496 43.697 42.059 0.236 0.000 1.487 417 L HN 0.731 nan 8.230 nan 0.000 0.408 418 R N 0.865 121.374 120.500 0.015 0.000 2.543 418 R HA 0.624 4.962 4.340 -0.003 0.000 0.277 418 R C -1.142 175.031 176.300 -0.212 0.000 1.074 418 R CA -0.189 55.873 56.100 -0.063 0.000 1.076 418 R CB 0.518 30.798 30.300 -0.034 0.000 0.993 418 R HN 0.862 nan 8.270 nan 0.000 0.459 419 I N 2.530 122.946 120.570 -0.257 0.000 2.582 419 I HA 0.580 4.748 4.170 -0.003 0.000 0.292 419 I C -1.596 174.417 176.117 -0.174 0.000 1.066 419 I CA -0.515 60.571 61.300 -0.357 0.000 1.053 419 I CB 2.066 39.698 38.000 -0.613 0.000 1.241 419 I HN 0.803 nan 8.210 nan 0.000 0.421 420 A N 5.593 128.334 122.820 -0.132 0.000 2.475 420 A HA 0.998 5.316 4.320 -0.003 0.000 0.301 420 A C -1.343 176.222 177.584 -0.032 0.000 1.059 420 A CA -0.192 51.810 52.037 -0.058 0.000 0.710 420 A CB 1.793 20.769 19.000 -0.040 0.000 1.288 420 A HN 1.119 nan 8.150 nan 0.000 0.408 421 A N 0.243 123.072 122.820 0.014 0.000 2.594 421 A HA 0.839 5.157 4.320 -0.003 0.000 0.291 421 A C -1.722 175.932 177.584 0.117 0.000 1.105 421 A CA -0.444 51.619 52.037 0.043 0.000 0.694 421 A CB 1.309 20.317 19.000 0.014 0.000 1.291 421 A HN 2.042 nan 8.150 nan 0.000 0.410 422 Y N -0.018 120.277 120.300 -0.008 0.000 2.441 422 Y HA 0.586 5.134 4.550 -0.003 0.000 0.334 422 Y C 0.077 175.977 175.900 -0.000 0.000 1.061 422 Y CA 0.471 58.570 58.100 -0.002 0.000 1.032 422 Y CB 1.470 39.930 38.460 -0.001 0.000 1.266 422 Y HN 2.389 nan 8.280 nan 0.000 0.441 423 G N 4.805 113.081 108.800 -0.874 0.000 2.422 423 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.607 423 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.607 423 G C -3.233 171.488 174.900 -0.298 0.000 1.270 423 G CA -0.790 43.899 45.100 -0.685 0.000 0.992 423 G HN 0.565 nan 8.290 nan 0.000 0.499 424 P HA 0.159 nan 4.420 nan 0.000 0.268 424 P C 0.389 177.738 177.300 0.082 0.000 1.205 424 P CA 1.053 64.124 63.100 -0.049 0.000 0.771 424 P CB 0.111 31.823 31.700 0.020 0.000 0.858 425 H N 0.563 119.589 119.070 -0.074 0.000 3.395 425 H HA -0.218 4.336 4.556 -0.003 0.000 0.222 425 H C 1.277 176.582 175.328 -0.038 0.000 1.099 425 H CA 0.962 56.983 56.048 -0.045 0.000 1.182 425 H CB -1.719 28.024 29.762 -0.033 0.000 1.188 425 H HN 0.618 nan 8.280 nan 0.000 0.317 426 A N 0.837 123.663 122.820 0.009 0.000 2.125 426 A HA 0.155 4.473 4.320 -0.003 0.000 0.219 426 A C 2.502 180.089 177.584 0.005 0.000 1.156 426 A CA 1.523 53.560 52.037 0.001 0.000 0.671 426 A CB -0.457 18.521 19.000 -0.036 0.000 0.794 426 A HN 0.554 nan 8.150 nan 0.000 0.459 427 A N 0.564 123.377 122.820 -0.011 0.000 2.076 427 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 427 A C 1.602 179.198 177.584 0.020 0.000 1.160 427 A CA 1.433 53.467 52.037 -0.005 0.000 0.653 427 A CB -0.528 18.456 19.000 -0.027 0.000 0.801 427 A HN 0.575 nan 8.150 nan 0.000 0.455 428 N N 0.082 118.807 118.700 0.041 0.000 2.521 428 N HA -0.045 4.693 4.740 -0.003 0.000 0.188 428 N C 1.273 176.825 175.510 0.070 0.000 1.146 428 N CA 1.320 54.408 53.050 0.065 0.000 0.893 428 N CB 0.351 38.896 38.487 0.097 0.000 0.975 428 N HN 0.595 nan 8.380 nan 0.000 0.451 429 V N -3.207 116.736 119.914 0.049 0.000 3.643 429 V HA 0.251 4.369 4.120 -0.003 0.000 0.280 429 V C 0.702 176.814 176.094 0.030 0.000 1.351 429 V CA -0.144 62.179 62.300 0.039 0.000 1.073 429 V CB -0.035 31.789 31.823 0.003 0.000 0.863 429 V HN -0.234 nan 8.190 nan 0.000 0.436 430 V N 2.771 122.704 119.914 0.032 0.000 2.583 430 V HA 0.810 4.928 4.120 -0.003 0.000 0.287 430 V C 1.076 177.194 176.094 0.040 0.000 1.051 430 V CA 0.786 63.103 62.300 0.029 0.000 1.010 430 V CB -0.077 31.759 31.823 0.023 0.000 0.988 430 V HN 1.038 nan 8.190 nan 0.000 0.478 431 G N 3.634 112.459 108.800 0.041 0.000 2.627 431 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.214 431 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.214 431 G C -1.027 173.914 174.900 0.068 0.000 1.331 431 G CA -0.258 44.871 45.100 0.049 0.000 0.891 431 G HN 1.099 nan 8.290 nan 0.000 0.539 432 L N 1.633 122.901 121.223 0.075 0.000 2.281 432 L HA 0.734 5.072 4.340 -0.003 0.000 0.285 432 L C 1.198 178.140 176.870 0.120 0.000 1.074 432 L CA 1.035 55.935 54.840 0.100 0.000 0.817 432 L CB 0.825 42.935 42.059 0.086 0.000 1.168 432 L HN 1.437 nan 8.230 nan 0.000 0.434 433 T N 0.538 115.195 114.554 0.172 0.000 2.718 433 T HA 0.647 4.995 4.350 -0.003 0.000 0.267 433 T C -0.863 173.960 174.700 0.204 0.000 0.957 433 T CA -0.739 61.470 62.100 0.183 0.000 1.025 433 T CB 1.409 70.402 68.868 0.208 0.000 1.355 433 T HN 0.582 nan 8.240 nan 0.000 0.572 434 D N -1.641 118.859 120.400 0.167 0.000 2.527 434 D HA 0.310 4.948 4.640 -0.003 0.000 0.233 434 D C 0.974 177.273 176.300 -0.001 0.000 1.063 434 D CA -0.650 53.383 54.000 0.056 0.000 0.880 434 D CB 2.193 43.018 40.800 0.042 0.000 1.457 434 D HN 0.629 nan 8.370 nan 0.000 0.475 435 Q N 0.153 119.780 119.800 -0.289 0.000 2.181 435 Q HA -0.161 4.177 4.340 -0.003 0.000 0.205 435 Q C 1.516 177.555 176.000 0.064 0.000 0.980 435 Q CA 2.149 57.773 55.803 -0.298 0.000 0.862 435 Q CB 0.020 28.513 28.738 -0.409 0.000 0.905 435 Q HN 0.737 nan 8.270 nan 0.000 0.429 436 T N -2.062 112.519 114.554 0.044 0.000 2.915 436 T HA -0.125 4.223 4.350 -0.003 0.000 0.269 436 T C 1.230 176.134 174.700 0.339 0.000 1.071 436 T CA 1.202 63.396 62.100 0.157 0.000 1.132 436 T CB -0.219 68.699 68.868 0.084 0.000 0.878 436 T HN 0.243 nan 8.240 nan 0.000 0.479 437 D N 1.021 121.584 120.400 0.272 0.000 2.218 437 D HA -0.043 4.595 4.640 -0.003 0.000 0.204 437 D C 1.937 178.434 176.300 0.329 0.000 0.976 437 D CA 0.643 54.828 54.000 0.308 0.000 0.853 437 D CB -0.150 40.777 40.800 0.211 0.000 0.939 437 D HN 0.283 nan 8.370 nan 0.000 0.481 438 L N 0.429 121.846 121.223 0.323 0.000 2.083 438 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 438 L C 2.035 179.058 176.870 0.256 0.000 1.083 438 L CA 1.253 56.267 54.840 0.289 0.000 0.752 438 L CB -0.734 41.531 42.059 0.343 0.000 0.899 438 L HN -0.061 nan 8.230 nan 0.000 0.433 439 F N -1.158 118.875 119.950 0.138 0.000 2.134 439 F HA -0.268 4.257 4.527 -0.003 0.000 0.299 439 F C 1.967 177.681 175.800 -0.142 0.000 1.097 439 F CA 1.665 59.642 58.000 -0.038 0.000 1.264 439 F CB -0.420 38.469 39.000 -0.185 0.000 1.001 439 F HN 0.129 nan 8.300 nan 0.000 0.479 440 Y N -0.016 120.330 120.300 0.077 0.000 2.337 440 Y HA -0.111 4.437 4.550 -0.003 0.000 0.293 440 Y C 2.644 178.493 175.900 -0.084 0.000 1.123 440 Y CA 1.642 59.718 58.100 -0.039 0.000 1.201 440 Y CB -1.060 37.467 38.460 0.111 0.000 1.011 440 Y HN -0.021 nan 8.280 nan 0.000 0.545 441 T N 0.118 114.740 114.554 0.114 0.000 2.708 441 T HA -0.202 4.146 4.350 -0.003 0.000 0.266 441 T C 1.954 176.617 174.700 -0.063 0.000 1.037 441 T CA 1.667 63.802 62.100 0.057 0.000 1.146 441 T CB -0.290 68.639 68.868 0.103 0.000 0.865 441 T HN 0.269 nan 8.240 nan 0.000 0.435 442 M N 0.558 120.101 119.600 -0.095 0.000 2.132 442 M HA -0.053 4.425 4.480 -0.003 0.000 0.263 442 M C 2.447 178.596 176.300 -0.251 0.000 1.065 442 M CA 1.477 56.699 55.300 -0.131 0.000 1.122 442 M CB -0.365 32.195 32.600 -0.067 0.000 1.365 442 M HN 0.112 nan 8.290 nan 0.000 0.411 443 K N 0.757 120.905 120.400 -0.419 0.000 2.032 443 K HA -0.151 4.168 4.320 -0.003 0.000 0.209 443 K C 1.963 178.400 176.600 -0.271 0.000 1.048 443 K CA 1.673 57.688 56.287 -0.455 0.000 0.927 443 K CB -0.115 31.927 32.500 -0.764 0.000 0.712 443 K HN 0.277 nan 8.250 nan 0.000 0.441 444 A N 0.718 123.414 122.820 -0.207 0.000 1.969 444 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 444 A C 2.235 179.621 177.584 -0.331 0.000 1.169 444 A CA 1.630 53.568 52.037 -0.164 0.000 0.635 444 A CB -0.603 18.364 19.000 -0.056 0.000 0.810 444 A HN 0.486 nan 8.150 nan 0.000 0.445 445 A N -0.703 121.833 122.820 -0.473 0.000 1.877 445 A HA -0.002 4.316 4.320 -0.003 0.000 0.216 445 A C 1.853 179.220 177.584 -0.361 0.000 1.186 445 A CA 1.609 53.205 52.037 -0.735 0.000 0.620 445 A CB -0.457 18.279 19.000 -0.441 0.000 0.822 445 A HN 0.420 nan 8.150 nan 0.000 0.443 446 L N -0.589 120.496 121.223 -0.230 0.000 2.610 446 L HA 0.204 4.542 4.340 -0.003 0.000 0.232 446 L C 1.618 178.419 176.870 -0.115 0.000 1.149 446 L CA 1.036 55.792 54.840 -0.140 0.000 0.872 446 L CB -0.968 41.022 42.059 -0.115 0.000 0.992 446 L HN 0.684 nan 8.230 nan 0.000 0.447 447 G N -0.030 108.693 108.800 -0.128 0.000 2.249 447 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.273 447 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.273 447 G C 0.049 174.909 174.900 -0.066 0.000 1.036 447 G CA 0.118 45.170 45.100 -0.080 0.000 0.824 447 G HN 0.160 nan 8.290 nan 0.000 0.504 448 L N 0.514 121.680 121.223 -0.095 0.000 2.342 448 L HA 0.465 4.803 4.340 -0.003 0.000 0.285 448 L C 0.844 177.679 176.870 -0.059 0.000 1.095 448 L CA 0.464 55.252 54.840 -0.086 0.000 0.843 448 L CB 0.698 42.672 42.059 -0.141 0.000 1.201 448 L HN 0.258 nan 8.230 nan 0.000 0.445 449 K N 0.000 120.383 120.400 -0.029 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 449 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543