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 1x9q_1_A DATA FIRST_RESID 14 DATA SEQUENCE SDVVMTQTPL SLPVSLGDQA SIScRSSQSL VHSNGNTYLR WYLQKPGQSP DATA SEQUENCE KVLIYKVSNR VSGVPDRFSG SGSGTDFTLK INRVEAEDLG VYFcSQSTHV DATA SEQUENCE PWTFGGGTKL EXXXXXXXXX XXXXXXXXXX XXXXXKDGGV KLDETGGGLV DATA SEQUENCE QPGGAMKLSc VTSGFTFGHY WMNWVRQSPE KGLEWVAQFR NKPYNYETYY DATA SEQUENCE SDSVKGRFTI SRDDSKSSVY LQMNNLRVED TGIYYcTGAS YGMEYLGQGT DATA SEQUENCE SVTVS 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.576 174.600 -0.040 0.000 1.055 14 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 14 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 15 D N 2.742 123.137 120.400 -0.008 0.000 2.493 15 D HA 0.229 4.869 4.640 -0.000 0.000 0.240 15 D C -0.097 176.193 176.300 -0.016 0.000 1.142 15 D CA 0.419 54.421 54.000 0.002 0.000 0.872 15 D CB 0.927 41.753 40.800 0.042 0.000 1.173 15 D HN 0.184 nan 8.370 nan 0.000 0.467 16 V N 3.275 123.170 119.914 -0.032 0.000 2.479 16 V HA 0.028 4.148 4.120 -0.000 0.000 0.281 16 V C 0.552 176.649 176.094 0.004 0.000 1.031 16 V CA -0.414 61.864 62.300 -0.037 0.000 1.038 16 V CB 1.076 32.874 31.823 -0.042 0.000 0.981 16 V HN 0.221 nan 8.190 nan 0.000 0.478 17 V N 7.061 126.982 119.914 0.011 0.000 2.432 17 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 17 V C 0.253 176.369 176.094 0.037 0.000 1.043 17 V CA -0.459 61.861 62.300 0.033 0.000 0.925 17 V CB 1.348 33.192 31.823 0.034 0.000 0.985 17 V HN 0.716 nan 8.190 nan 0.000 0.466 18 M N 4.061 123.690 119.600 0.049 0.000 2.149 18 M HA 0.409 4.889 4.480 -0.000 0.000 0.342 18 M C -0.224 176.121 176.300 0.074 0.000 1.068 18 M CA -0.141 55.188 55.300 0.047 0.000 0.991 18 M CB 1.174 33.785 32.600 0.019 0.000 1.596 18 M HN 0.523 nan 8.290 nan 0.000 0.439 19 T N 3.773 118.373 114.554 0.076 0.000 2.791 19 T HA 0.462 4.812 4.350 -0.000 0.000 0.288 19 T C -0.016 174.745 174.700 0.102 0.000 0.999 19 T CA -0.565 61.586 62.100 0.085 0.000 0.952 19 T CB 1.420 70.330 68.868 0.070 0.000 0.938 19 T HN 0.502 nan 8.240 nan 0.000 0.444 20 Q N 1.863 121.732 119.800 0.115 0.000 2.235 20 Q HA 0.666 5.006 4.340 -0.000 0.000 0.256 20 Q C -0.102 175.967 176.000 0.115 0.000 0.951 20 Q CA -0.839 55.049 55.803 0.142 0.000 0.890 20 Q CB 1.671 30.509 28.738 0.166 0.000 1.279 20 Q HN 0.770 nan 8.270 nan 0.000 0.444 21 T N -0.891 113.735 114.554 0.120 0.000 2.952 21 T HA 0.620 4.970 4.350 -0.000 0.000 0.305 21 T C -2.807 171.937 174.700 0.075 0.000 1.064 21 T CA -1.881 60.269 62.100 0.082 0.000 1.008 21 T CB 2.034 70.941 68.868 0.065 0.000 1.078 21 T HN 0.284 nan 8.240 nan 0.000 0.459 22 P HA 0.403 nan 4.420 nan 0.000 0.284 22 P C 0.778 178.107 177.300 0.048 0.000 1.292 22 P CA -0.922 62.204 63.100 0.042 0.000 0.800 22 P CB 1.614 33.330 31.700 0.025 0.000 1.188 23 L N -0.683 120.565 121.223 0.041 0.000 2.109 23 L HA -0.018 4.321 4.340 -0.000 0.000 0.207 23 L C 1.310 178.199 176.870 0.031 0.000 1.086 23 L CA 1.500 56.363 54.840 0.039 0.000 0.760 23 L CB -0.111 41.970 42.059 0.037 0.000 0.910 23 L HN 0.457 nan 8.230 nan 0.000 0.437 24 S N -0.705 115.012 115.700 0.028 0.000 2.538 24 S HA 0.471 4.941 4.470 -0.000 0.000 0.288 24 S C -1.112 173.500 174.600 0.020 0.000 1.108 24 S CA -0.695 57.520 58.200 0.026 0.000 0.971 24 S CB 1.775 64.989 63.200 0.023 0.000 1.041 24 S HN 0.021 nan 8.310 nan 0.000 0.483 25 L N 5.915 127.150 121.223 0.020 0.000 2.417 25 L HA 0.636 4.976 4.340 -0.000 0.000 0.259 25 L C -2.771 174.102 176.870 0.005 0.000 1.023 25 L CA -1.909 52.934 54.840 0.005 0.000 0.901 25 L CB 1.299 43.352 42.059 -0.011 0.000 1.227 25 L HN 0.427 nan 8.230 nan 0.000 0.454 26 P HA 0.408 nan 4.420 nan 0.000 0.276 26 P C -0.977 176.320 177.300 -0.006 0.000 1.235 26 P CA -0.112 62.991 63.100 0.004 0.000 0.772 26 P CB 1.317 33.020 31.700 0.004 0.000 0.871 27 V N -0.145 119.766 119.914 -0.005 0.000 3.181 27 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 27 V C -0.448 175.639 176.094 -0.010 0.000 1.214 27 V CA -0.873 61.418 62.300 -0.016 0.000 1.053 27 V CB 2.030 33.836 31.823 -0.029 0.000 1.069 27 V HN 0.332 nan 8.190 nan 0.000 0.441 28 S N 1.080 116.770 115.700 -0.017 0.000 2.509 28 S HA 0.753 5.223 4.470 -0.000 0.000 0.297 28 S C -0.511 174.079 174.600 -0.018 0.000 1.118 28 S CA -0.493 57.700 58.200 -0.013 0.000 1.074 28 S CB 1.047 64.239 63.200 -0.014 0.000 1.038 28 S HN 0.675 nan 8.310 nan 0.000 0.498 29 L N 3.293 124.509 121.223 -0.011 0.000 2.559 29 L HA 0.280 4.620 4.340 -0.000 0.000 0.274 29 L C 1.563 178.419 176.870 -0.022 0.000 1.205 29 L CA 1.661 56.493 54.840 -0.013 0.000 0.907 29 L CB -0.260 41.796 42.059 -0.004 0.000 1.153 29 L HN 1.032 nan 8.230 nan 0.000 0.490 30 G N 1.137 109.917 108.800 -0.034 0.000 2.238 30 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 30 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 30 G C 0.243 175.111 174.900 -0.052 0.000 0.996 30 G CA -0.146 44.930 45.100 -0.041 0.000 0.632 30 G HN 0.547 nan 8.290 nan 0.000 0.503 31 D N 0.642 121.009 120.400 -0.054 0.000 2.371 31 D HA 0.439 5.079 4.640 -0.000 0.000 0.242 31 D C 0.608 176.855 176.300 -0.088 0.000 1.218 31 D CA 0.130 54.093 54.000 -0.062 0.000 0.945 31 D CB 0.614 41.381 40.800 -0.054 0.000 1.137 31 D HN 0.484 nan 8.370 nan 0.000 0.464 32 Q N -0.437 119.308 119.800 -0.093 0.000 2.222 32 Q HA 0.579 4.919 4.340 -0.000 0.000 0.252 32 Q C -1.532 174.392 176.000 -0.127 0.000 0.926 32 Q CA -0.788 54.942 55.803 -0.122 0.000 0.899 32 Q CB 1.346 30.019 28.738 -0.109 0.000 1.250 32 Q HN 0.493 nan 8.270 nan 0.000 0.441 33 A N 2.005 124.722 122.820 -0.171 0.000 2.401 33 A HA 0.676 4.996 4.320 -0.000 0.000 0.310 33 A C -1.294 176.170 177.584 -0.201 0.000 1.075 33 A CA -0.543 51.389 52.037 -0.174 0.000 0.746 33 A CB 2.204 21.082 19.000 -0.203 0.000 1.277 33 A HN 0.547 nan 8.150 nan 0.000 0.425 34 S N 1.292 116.892 115.700 -0.166 0.000 2.614 34 S HA 0.717 5.187 4.470 -0.000 0.000 0.288 34 S C -1.113 173.405 174.600 -0.137 0.000 1.137 34 S CA -0.427 57.675 58.200 -0.162 0.000 0.992 34 S CB 0.291 63.427 63.200 -0.107 0.000 1.026 34 S HN 0.541 nan 8.310 nan 0.000 0.486 35 I N 3.222 123.688 120.570 -0.173 0.000 2.509 35 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 35 I C 0.014 176.175 176.117 0.074 0.000 1.020 35 I CA -0.629 60.629 61.300 -0.070 0.000 1.088 35 I CB 2.225 40.143 38.000 -0.138 0.000 1.267 35 I HN 0.585 nan 8.210 nan 0.000 0.430 36 S N 5.190 120.994 115.700 0.173 0.000 2.509 36 S HA 0.577 5.047 4.470 -0.000 0.000 0.297 36 S C -0.961 173.849 174.600 0.350 0.000 1.118 36 S CA -0.436 57.910 58.200 0.242 0.000 1.074 36 S CB 1.466 64.743 63.200 0.130 0.000 1.038 36 S HN 0.781 nan 8.310 nan 0.000 0.498 37 c N 6.023 124.855 118.600 0.385 0.000 2.446 37 c HA 0.694 5.264 4.570 -0.000 0.000 0.329 37 c C -0.707 173.535 174.090 0.252 0.000 1.166 37 c CA -0.555 55.929 56.329 0.258 0.000 1.341 37 c CB 0.046 42.594 42.510 0.063 0.000 1.970 37 c HN 1.066 nan 8.230 nan 0.000 0.452 38 R N 3.566 124.166 120.500 0.167 0.000 2.637 38 R HA 0.695 5.035 4.340 -0.000 0.000 0.291 38 R C -0.228 176.150 176.300 0.130 0.000 0.963 38 R CA -0.219 55.967 56.100 0.142 0.000 0.901 38 R CB 2.284 32.629 30.300 0.075 0.000 1.160 38 R HN 0.870 nan 8.270 nan 0.000 0.457 39 S N -0.368 115.422 115.700 0.149 0.000 2.638 39 S HA 0.155 4.625 4.470 -0.000 0.000 0.298 39 S C 0.905 175.541 174.600 0.059 0.000 1.111 39 S CA -0.729 57.534 58.200 0.105 0.000 1.027 39 S CB 1.841 65.129 63.200 0.147 0.000 1.064 39 S HN 0.662 nan 8.310 nan 0.000 0.525 40 S N 0.010 115.727 115.700 0.029 0.000 2.562 40 S HA 0.099 4.569 4.470 -0.000 0.000 0.221 40 S C 0.498 175.092 174.600 -0.012 0.000 0.975 40 S CA -0.084 58.120 58.200 0.006 0.000 0.918 40 S CB -0.793 62.405 63.200 -0.004 0.000 0.772 40 S HN 0.947 nan 8.310 nan 0.000 0.531 41 Q N -0.341 119.455 119.800 -0.008 0.000 2.534 41 Q HA 0.550 4.890 4.340 -0.000 0.000 0.290 41 Q C -1.038 174.994 176.000 0.054 0.000 0.991 41 Q CA -0.897 54.897 55.803 -0.015 0.000 0.783 41 Q CB 0.966 29.644 28.738 -0.100 0.000 1.470 41 Q HN -0.006 nan 8.270 nan 0.000 0.406 42 S N 0.277 116.020 115.700 0.071 0.000 2.552 42 S HA 0.103 4.573 4.470 -0.000 0.000 0.289 42 S C 0.598 175.330 174.600 0.219 0.000 1.304 42 S CA -0.230 58.045 58.200 0.124 0.000 1.063 42 S CB -0.010 63.242 63.200 0.086 0.000 0.848 42 S HN 0.560 nan 8.310 nan 0.000 0.499 43 L N 4.831 126.179 121.223 0.208 0.000 2.628 43 L HA 0.224 4.564 4.340 -0.000 0.000 0.229 43 L C -0.117 176.792 176.870 0.066 0.000 1.137 43 L CA -0.231 54.694 54.840 0.141 0.000 0.909 43 L CB 0.186 42.286 42.059 0.069 0.000 1.137 43 L HN 0.415 nan 8.230 nan 0.000 0.470 44 V N 0.895 120.859 119.914 0.084 0.000 2.479 44 V HA 0.007 4.127 4.120 -0.000 0.000 0.281 44 V C 0.506 176.623 176.094 0.037 0.000 1.031 44 V CA -0.190 62.135 62.300 0.042 0.000 1.038 44 V CB 0.211 32.056 31.823 0.038 0.000 0.981 44 V HN 0.194 nan 8.190 nan 0.000 0.478 45 H N 3.956 122.991 119.070 -0.059 0.000 2.505 45 H HA 0.151 4.707 4.556 -0.000 0.000 0.351 45 H C 1.475 176.798 175.328 -0.008 0.000 1.151 45 H CA 0.341 56.373 56.048 -0.027 0.000 1.339 45 H CB 1.866 31.660 29.762 0.053 0.000 1.483 45 H HN 0.745 nan 8.280 nan 0.000 0.558 46 S N 2.697 118.421 115.700 0.039 0.000 2.419 46 S HA -0.243 4.227 4.470 -0.000 0.000 0.235 46 S C 1.266 176.015 174.600 0.249 0.000 1.019 46 S CA 1.282 59.557 58.200 0.125 0.000 0.982 46 S CB -0.286 62.935 63.200 0.035 0.000 0.789 46 S HN 0.795 nan 8.310 nan 0.000 0.490 47 N N 1.395 120.379 118.700 0.473 0.000 2.461 47 N HA 0.233 4.973 4.740 -0.000 0.000 0.188 47 N C 1.256 176.795 175.510 0.049 0.000 1.134 47 N CA 0.806 53.954 53.050 0.164 0.000 0.878 47 N CB -0.507 37.992 38.487 0.020 0.000 0.972 47 N HN 0.628 nan 8.380 nan 0.000 0.456 48 G N -0.911 107.920 108.800 0.052 0.000 2.234 48 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 48 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 48 G C -0.206 174.631 174.900 -0.104 0.000 0.997 48 G CA -0.067 45.022 45.100 -0.019 0.000 0.623 48 G HN 0.474 nan 8.290 nan 0.000 0.514 49 N N 0.836 119.407 118.700 -0.216 0.000 2.513 49 N HA 0.536 5.276 4.740 -0.000 0.000 0.274 49 N C -0.464 174.760 175.510 -0.477 0.000 1.189 49 N CA 0.469 53.237 53.050 -0.470 0.000 0.975 49 N CB 1.116 39.041 38.487 -0.936 0.000 1.157 49 N HN 0.128 nan 8.380 nan 0.000 0.465 50 T N 2.096 116.367 114.554 -0.472 0.000 2.809 50 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 50 T C -0.561 173.874 174.700 -0.442 0.000 1.015 50 T CA -0.318 61.591 62.100 -0.317 0.000 0.954 50 T CB -0.156 68.644 68.868 -0.114 0.000 0.950 50 T HN 0.216 nan 8.240 nan 0.000 0.450 51 Y N 4.066 124.202 120.300 -0.273 0.000 2.714 51 Y HA 0.419 4.969 4.550 -0.000 0.000 0.333 51 Y C 0.118 175.736 175.900 -0.471 0.000 1.220 51 Y CA -0.983 56.890 58.100 -0.379 0.000 1.513 51 Y CB 0.265 38.454 38.460 -0.452 0.000 1.435 51 Y HN 0.304 nan 8.280 nan 0.000 0.489 52 L N 4.477 125.473 121.223 -0.379 0.000 2.381 52 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 52 L C -0.969 175.647 176.870 -0.424 0.000 0.988 52 L CA -0.622 53.891 54.840 -0.546 0.000 0.824 52 L CB 1.555 43.070 42.059 -0.907 0.000 1.263 52 L HN 0.539 nan 8.230 nan 0.000 0.410 53 R N 3.460 123.700 120.500 -0.433 0.000 2.778 53 R HA 0.503 4.843 4.340 -0.000 0.000 0.277 53 R C -1.693 174.380 176.300 -0.378 0.000 0.977 53 R CA -0.473 55.420 56.100 -0.345 0.000 0.950 53 R CB 2.124 32.175 30.300 -0.416 0.000 1.165 53 R HN 0.553 nan 8.270 nan 0.000 0.474 54 W N 1.656 122.873 121.300 -0.138 0.000 2.632 54 W HA 0.401 5.061 4.660 -0.000 0.000 0.328 54 W C -0.853 175.641 176.519 -0.041 0.000 1.044 54 W CA -0.345 57.031 57.345 0.052 0.000 1.225 54 W CB 1.141 30.660 29.460 0.098 0.000 1.396 54 W HN 0.402 nan 8.180 nan 0.000 0.499 55 Y N 2.666 123.219 120.300 0.422 0.000 2.524 55 Y HA 0.649 5.198 4.550 -0.000 0.000 0.344 55 Y C -0.521 175.509 175.900 0.216 0.000 1.012 55 Y CA -1.498 56.763 58.100 0.269 0.000 1.068 55 Y CB 1.453 40.063 38.460 0.249 0.000 1.249 55 Y HN 0.156 nan 8.280 nan 0.000 0.468 56 L N 2.529 123.853 121.223 0.168 0.000 2.341 56 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 56 L C -0.966 175.888 176.870 -0.027 0.000 1.005 56 L CA -0.670 54.063 54.840 -0.178 0.000 0.818 56 L CB 1.836 43.681 42.059 -0.356 0.000 1.259 56 L HN 0.747 nan 8.230 nan 0.000 0.418 57 Q N 4.298 124.085 119.800 -0.022 0.000 2.357 57 Q HA 0.398 4.738 4.340 -0.000 0.000 0.266 57 Q C -1.020 174.976 176.000 -0.008 0.000 1.021 57 Q CA -0.638 55.192 55.803 0.046 0.000 0.784 57 Q CB 1.083 29.932 28.738 0.186 0.000 1.243 57 Q HN 0.657 nan 8.270 nan 0.000 0.465 58 K N 3.996 124.394 120.400 -0.004 0.000 2.295 58 K HA 0.275 4.595 4.320 -0.000 0.000 0.270 58 K C -2.351 174.269 176.600 0.033 0.000 1.011 58 K CA -1.689 54.602 56.287 0.006 0.000 0.953 58 K CB 0.336 32.845 32.500 0.014 0.000 0.956 58 K HN 0.437 nan 8.250 nan 0.000 0.477 59 P HA -0.031 nan 4.420 nan 0.000 0.266 59 P C 0.520 177.850 177.300 0.050 0.000 1.215 59 P CA 0.645 63.772 63.100 0.045 0.000 0.763 59 P CB 0.481 32.205 31.700 0.040 0.000 0.806 60 G N 2.084 110.919 108.800 0.060 0.000 2.176 60 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 60 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 60 G C 0.104 175.046 174.900 0.071 0.000 0.979 60 G CA -0.116 45.021 45.100 0.062 0.000 0.641 60 G HN 0.573 nan 8.290 nan 0.000 0.530 61 Q N -0.256 119.588 119.800 0.073 0.000 2.576 61 Q HA 0.723 5.063 4.340 -0.000 0.000 0.249 61 Q C -0.213 175.844 176.000 0.096 0.000 1.041 61 Q CA -0.570 55.281 55.803 0.079 0.000 0.928 61 Q CB 1.424 30.197 28.738 0.058 0.000 1.302 61 Q HN 0.214 nan 8.270 nan 0.000 0.504 62 S N 1.352 117.108 115.700 0.093 0.000 2.654 62 S HA 0.455 4.925 4.470 -0.000 0.000 0.283 62 S C -2.410 172.162 174.600 -0.048 0.000 1.180 62 S CA -1.159 57.075 58.200 0.057 0.000 1.021 62 S CB 0.803 64.091 63.200 0.148 0.000 1.018 62 S HN 0.316 nan 8.310 nan 0.000 0.532 63 P HA 0.286 nan 4.420 nan 0.000 0.271 63 P C -0.918 176.394 177.300 0.021 0.000 1.216 63 P CA -0.240 62.803 63.100 -0.095 0.000 0.776 63 P CB 0.376 31.884 31.700 -0.320 0.000 0.881 64 K N 1.178 121.655 120.400 0.129 0.000 2.422 64 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 64 K C -0.990 175.669 176.600 0.097 0.000 0.933 64 K CA -1.129 55.218 56.287 0.100 0.000 0.798 64 K CB 2.170 34.690 32.500 0.033 0.000 1.238 64 K HN 0.085 nan 8.250 nan 0.000 0.428 65 V N 4.391 124.279 119.914 -0.044 0.000 2.555 65 V HA 0.066 4.185 4.120 -0.000 0.000 0.286 65 V C 1.197 177.208 176.094 -0.138 0.000 1.044 65 V CA 0.094 62.243 62.300 -0.252 0.000 1.026 65 V CB 0.520 32.125 31.823 -0.363 0.000 0.981 65 V HN 0.724 nan 8.190 nan 0.000 0.480 66 L N 4.653 125.816 121.223 -0.100 0.000 2.467 66 L HA 0.378 4.718 4.340 -0.000 0.000 0.213 66 L C 0.098 176.955 176.870 -0.021 0.000 1.053 66 L CA 0.658 55.443 54.840 -0.092 0.000 0.847 66 L CB 0.348 42.328 42.059 -0.132 0.000 1.075 66 L HN 0.423 nan 8.230 nan 0.000 0.479 67 I N -0.288 120.309 120.570 0.046 0.000 2.619 67 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 67 I C -1.077 175.079 176.117 0.066 0.000 1.100 67 I CA -0.624 60.719 61.300 0.072 0.000 1.043 67 I CB 1.901 40.002 38.000 0.168 0.000 1.239 67 I HN 0.005 nan 8.210 nan 0.000 0.420 68 Y N 2.019 122.252 120.300 -0.112 0.000 2.576 68 Y HA 0.562 5.112 4.550 -0.000 0.000 0.346 68 Y C 0.171 175.979 175.900 -0.153 0.000 1.018 68 Y CA -1.458 56.535 58.100 -0.178 0.000 1.050 68 Y CB 1.251 39.578 38.460 -0.221 0.000 1.280 68 Y HN 0.543 nan 8.280 nan 0.000 0.474 69 K N 2.337 122.651 120.400 -0.143 0.000 3.311 69 K HA -0.244 4.076 4.320 -0.000 0.000 0.270 69 K C 0.255 176.708 176.600 -0.246 0.000 0.927 69 K CA 0.905 57.044 56.287 -0.248 0.000 0.706 69 K CB -1.395 30.955 32.500 -0.249 0.000 1.418 69 K HN 0.891 nan 8.250 nan 0.000 0.459 70 V N -3.212 116.586 119.914 -0.192 0.000 0.449 70 V HA -0.460 3.660 4.120 -0.000 0.000 0.092 70 V C 1.237 177.341 176.094 0.018 0.000 2.531 70 V CA 2.645 64.907 62.300 -0.063 0.000 3.708 70 V CB -1.396 30.432 31.823 0.008 0.000 0.981 70 V HN 0.842 nan 8.190 nan 0.000 1.031 71 S N -1.813 113.828 115.700 -0.098 0.000 2.817 71 S HA 0.259 4.729 4.470 -0.000 0.000 0.262 71 S C 0.092 174.580 174.600 -0.186 0.000 1.051 71 S CA 0.018 58.165 58.200 -0.089 0.000 1.185 71 S CB 0.176 63.338 63.200 -0.064 0.000 1.152 71 S HN 0.655 nan 8.310 nan 0.000 0.653 72 N N 2.924 121.393 118.700 -0.385 0.000 2.408 72 N HA 0.204 4.944 4.740 -0.000 0.000 0.257 72 N C -0.608 174.663 175.510 -0.399 0.000 1.064 72 N CA -0.129 52.597 53.050 -0.539 0.000 0.952 72 N CB 1.195 39.009 38.487 -1.122 0.000 1.093 72 N HN 0.369 nan 8.380 nan 0.000 0.490 73 R N 2.060 122.465 120.500 -0.159 0.000 2.347 73 R HA 0.163 4.503 4.340 -0.000 0.000 0.304 73 R C -0.365 175.972 176.300 0.061 0.000 1.072 73 R CA -0.473 55.607 56.100 -0.033 0.000 0.980 73 R CB 0.532 30.827 30.300 -0.008 0.000 0.986 73 R HN 0.246 nan 8.270 nan 0.000 0.448 74 V N 4.220 124.196 119.914 0.104 0.000 2.493 74 V HA -0.091 4.029 4.120 -0.000 0.000 0.292 74 V C 0.810 176.938 176.094 0.056 0.000 1.016 74 V CA 0.509 62.875 62.300 0.110 0.000 1.097 74 V CB 1.113 32.949 31.823 0.021 0.000 0.947 74 V HN 0.825 nan 8.190 nan 0.000 0.479 75 S N 4.229 119.970 115.700 0.068 0.000 2.558 75 S HA 0.344 4.814 4.470 -0.000 0.000 0.293 75 S C 1.318 175.939 174.600 0.035 0.000 1.292 75 S CA 0.872 59.102 58.200 0.049 0.000 1.063 75 S CB 0.059 63.291 63.200 0.053 0.000 0.831 75 S HN 1.633 nan 8.310 nan 0.000 0.499 76 G N 3.039 111.857 108.800 0.030 0.000 2.313 76 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 76 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 76 G C 0.076 174.985 174.900 0.016 0.000 1.023 76 G CA -0.102 45.013 45.100 0.025 0.000 0.626 76 G HN 0.990 nan 8.290 nan 0.000 0.503 77 V N 3.947 123.858 119.914 -0.006 0.000 2.572 77 V HA 0.398 4.517 4.120 -0.000 0.000 0.291 77 V C -1.194 174.933 176.094 0.056 0.000 1.039 77 V CA -0.812 61.462 62.300 -0.043 0.000 1.055 77 V CB 1.025 32.769 31.823 -0.132 0.000 0.969 77 V HN 0.247 nan 8.190 nan 0.000 0.482 78 P HA 0.098 nan 4.420 nan 0.000 0.268 78 P C 0.245 177.672 177.300 0.211 0.000 1.208 78 P CA -0.194 63.020 63.100 0.190 0.000 0.777 78 P CB 0.513 32.362 31.700 0.248 0.000 0.875 79 D N 0.942 121.409 120.400 0.112 0.000 2.350 79 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 79 D C 1.609 177.936 176.300 0.045 0.000 0.968 79 D CA 0.808 54.851 54.000 0.071 0.000 0.894 79 D CB -0.171 40.647 40.800 0.031 0.000 0.909 79 D HN 0.371 nan 8.370 nan 0.000 0.520 80 R N -0.381 120.137 120.500 0.030 0.000 2.193 80 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 80 R C 0.304 176.459 176.300 -0.240 0.000 1.110 80 R CA 0.415 56.440 56.100 -0.125 0.000 0.988 80 R CB -0.115 30.059 30.300 -0.210 0.000 0.871 80 R HN 0.144 nan 8.270 nan 0.000 0.458 81 F N 0.670 120.586 119.950 -0.058 0.000 2.404 81 F HA 0.183 4.710 4.527 -0.000 0.000 0.345 81 F C 0.497 176.237 175.800 -0.101 0.000 1.110 81 F CA -0.488 57.458 58.000 -0.090 0.000 1.130 81 F CB 1.571 40.538 39.000 -0.055 0.000 1.129 81 F HN -0.148 nan 8.300 nan 0.000 0.500 82 S N 1.565 117.268 115.700 0.005 0.000 2.548 82 S HA 0.827 5.297 4.470 -0.000 0.000 0.276 82 S C -0.689 173.855 174.600 -0.092 0.000 1.129 82 S CA -0.872 57.308 58.200 -0.035 0.000 0.931 82 S CB 1.510 64.678 63.200 -0.053 0.000 1.068 82 S HN 0.915 nan 8.310 nan 0.000 0.480 83 G N 1.051 109.822 108.800 -0.050 0.000 2.388 83 G HA2 0.714 4.674 3.960 -0.000 0.000 0.330 83 G HA3 0.714 4.674 3.960 -0.000 0.000 0.330 83 G C -0.422 174.512 174.900 0.057 0.000 1.142 83 G CA -0.448 44.650 45.100 -0.003 0.000 0.908 83 G HN 1.526 nan 8.290 nan 0.000 0.473 84 S N -0.169 115.607 115.700 0.126 0.000 2.705 84 S HA 0.965 5.435 4.470 -0.000 0.000 0.280 84 S C -0.006 174.719 174.600 0.209 0.000 1.174 84 S CA 0.012 58.280 58.200 0.114 0.000 0.823 84 S CB 1.654 64.875 63.200 0.036 0.000 1.162 84 S HN 2.561 nan 8.310 nan 0.000 0.487 85 G N -0.117 108.748 108.800 0.108 0.000 2.408 85 G HA2 0.459 4.418 3.960 -0.000 0.000 0.682 85 G HA3 0.459 4.418 3.960 -0.000 0.000 0.682 85 G C -0.614 174.263 174.900 -0.039 0.000 1.303 85 G CA 0.082 45.173 45.100 -0.016 0.000 0.966 85 G HN 2.391 nan 8.290 nan 0.000 0.560 86 S N -1.431 114.057 115.700 -0.354 0.000 2.552 86 S HA 0.894 5.364 4.470 -0.000 0.000 0.272 86 S C 1.097 175.488 174.600 -0.348 0.000 1.150 86 S CA 0.726 58.824 58.200 -0.170 0.000 0.849 86 S CB 1.318 64.473 63.200 -0.075 0.000 1.113 86 S HN 3.071 nan 8.310 nan 0.000 0.458 87 G N 1.951 110.725 108.800 -0.043 0.000 3.729 87 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.327 87 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.327 87 G C 0.882 175.799 174.900 0.029 0.000 1.293 87 G CA 1.614 46.709 45.100 -0.007 0.000 1.011 87 G HN 2.308 nan 8.290 nan 0.000 0.673 88 T N -2.155 112.299 114.554 -0.167 0.000 3.043 88 T HA 0.493 4.843 4.350 -0.000 0.000 0.272 88 T C -0.022 174.516 174.700 -0.269 0.000 0.990 88 T CA 1.140 63.203 62.100 -0.062 0.000 0.897 88 T CB 0.834 69.691 68.868 -0.018 0.000 1.111 88 T HN 0.709 nan 8.240 nan 0.000 0.529 89 D N 0.308 120.247 120.400 -0.769 0.000 2.549 89 D HA 0.568 5.208 4.640 -0.000 0.000 0.251 89 D C -1.352 174.401 176.300 -0.912 0.000 1.153 89 D CA -0.591 53.070 54.000 -0.565 0.000 0.861 89 D CB 0.889 41.512 40.800 -0.296 0.000 1.207 89 D HN 0.179 nan 8.370 nan 0.000 0.543 90 F N 1.249 121.256 119.950 0.095 0.000 2.588 90 F HA 0.649 5.176 4.527 -0.000 0.000 0.314 90 F C 0.167 176.137 175.800 0.284 0.000 1.069 90 F CA -0.729 57.377 58.000 0.178 0.000 0.931 90 F CB 2.785 41.890 39.000 0.174 0.000 1.260 90 F HN 0.030 nan 8.300 nan 0.000 0.465 91 T N 2.687 117.515 114.554 0.456 0.000 2.952 91 T HA 0.504 4.854 4.350 -0.000 0.000 0.305 91 T C -1.755 172.927 174.700 -0.029 0.000 1.064 91 T CA -0.479 61.755 62.100 0.223 0.000 1.008 91 T CB 1.906 70.812 68.868 0.063 0.000 1.078 91 T HN 0.438 nan 8.240 nan 0.000 0.459 92 L N 3.191 124.114 121.223 -0.499 0.000 2.296 92 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 92 L C -0.652 175.926 176.870 -0.486 0.000 1.023 92 L CA -0.196 54.136 54.840 -0.846 0.000 0.812 92 L CB 0.755 41.785 42.059 -1.713 0.000 1.223 92 L HN 0.479 nan 8.230 nan 0.000 0.421 93 K N 6.191 126.384 120.400 -0.345 0.000 2.221 93 K HA 0.631 4.951 4.320 -0.000 0.000 0.258 93 K C -1.273 175.129 176.600 -0.331 0.000 0.944 93 K CA -0.496 55.623 56.287 -0.280 0.000 0.823 93 K CB 1.961 34.347 32.500 -0.190 0.000 1.113 93 K HN 0.545 nan 8.250 nan 0.000 0.431 94 I N 2.533 122.874 120.570 -0.382 0.000 2.439 94 I HA 0.218 4.388 4.170 -0.000 0.000 0.283 94 I C -0.535 175.354 176.117 -0.380 0.000 1.023 94 I CA -0.675 60.302 61.300 -0.538 0.000 1.100 94 I CB 1.635 39.266 38.000 -0.615 0.000 1.238 94 I HN 0.525 nan 8.210 nan 0.000 0.445 95 N N 5.578 124.070 118.700 -0.347 0.000 2.518 95 N HA 0.331 5.071 4.740 -0.000 0.000 0.283 95 N C 0.055 175.441 175.510 -0.207 0.000 1.119 95 N CA -0.781 52.134 53.050 -0.224 0.000 0.983 95 N CB 0.767 39.154 38.487 -0.166 0.000 1.139 95 N HN 0.468 nan 8.380 nan 0.000 0.465 96 R N 1.118 121.533 120.500 -0.142 0.000 3.127 96 R HA -0.184 4.156 4.340 -0.000 0.000 0.247 96 R C -1.078 175.156 176.300 -0.110 0.000 0.896 96 R CA -0.295 55.742 56.100 -0.105 0.000 0.624 96 R CB -1.258 28.994 30.300 -0.080 0.000 1.154 96 R HN 0.340 nan 8.270 nan 0.000 0.474 97 V N 2.794 122.638 119.914 -0.116 0.000 2.644 97 V HA -0.106 4.014 4.120 -0.000 0.000 0.305 97 V C 1.061 177.133 176.094 -0.037 0.000 1.053 97 V CA 1.083 63.327 62.300 -0.094 0.000 1.186 97 V CB 0.737 32.514 31.823 -0.076 0.000 0.895 97 V HN 0.446 nan 8.190 nan 0.000 0.490 98 E N 3.549 123.746 120.200 -0.005 0.000 2.299 98 E HA 0.657 5.007 4.350 -0.000 0.000 0.260 98 E C 0.989 177.619 176.600 0.050 0.000 0.944 98 E CA -0.412 56.003 56.400 0.024 0.000 0.815 98 E CB 1.442 31.165 29.700 0.037 0.000 1.252 98 E HN 0.505 nan 8.360 nan 0.000 0.418 99 A N 0.847 123.695 122.820 0.046 0.000 1.940 99 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 99 A C 1.959 179.586 177.584 0.071 0.000 1.176 99 A CA 1.964 54.032 52.037 0.052 0.000 0.631 99 A CB -0.548 18.476 19.000 0.040 0.000 0.814 99 A HN 0.638 nan 8.150 nan 0.000 0.446 100 E N 0.399 120.647 120.200 0.080 0.000 2.409 100 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 100 E C 0.696 177.378 176.600 0.136 0.000 1.024 100 E CA 1.036 57.492 56.400 0.093 0.000 0.861 100 E CB -0.170 29.584 29.700 0.090 0.000 0.788 100 E HN 0.576 nan 8.360 nan 0.000 0.521 101 D N -0.533 119.975 120.400 0.180 0.000 2.347 101 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 101 D C 0.199 176.660 176.300 0.268 0.000 0.985 101 D CA 0.144 54.325 54.000 0.301 0.000 0.879 101 D CB 0.084 41.065 40.800 0.301 0.000 0.919 101 D HN 0.243 nan 8.370 nan 0.000 0.526 102 L N 0.491 121.810 121.223 0.159 0.000 2.416 102 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 102 L C 1.251 178.168 176.870 0.078 0.000 1.161 102 L CA 0.167 55.087 54.840 0.132 0.000 0.845 102 L CB 0.844 42.954 42.059 0.086 0.000 1.119 102 L HN 0.075 nan 8.230 nan 0.000 0.464 103 G N 1.999 110.842 108.800 0.070 0.000 2.350 103 G HA2 0.193 4.153 3.960 -0.000 0.000 0.276 103 G HA3 0.193 4.153 3.960 -0.000 0.000 0.276 103 G C -1.776 173.099 174.900 -0.042 0.000 1.313 103 G CA -0.805 44.285 45.100 -0.017 0.000 0.903 103 G HN 0.314 nan 8.290 nan 0.000 0.490 104 V N 0.823 120.657 119.914 -0.134 0.000 2.398 104 V HA 0.581 4.701 4.120 -0.000 0.000 0.286 104 V C -0.931 174.956 176.094 -0.345 0.000 1.026 104 V CA -0.562 61.619 62.300 -0.198 0.000 0.868 104 V CB 0.987 32.653 31.823 -0.262 0.000 0.982 104 V HN 0.553 nan 8.190 nan 0.000 0.443 105 Y N 4.406 124.619 120.300 -0.145 0.000 2.320 105 Y HA 0.650 5.199 4.550 -0.000 0.000 0.334 105 Y C -0.235 175.632 175.900 -0.055 0.000 1.055 105 Y CA -0.405 57.730 58.100 0.058 0.000 1.143 105 Y CB 1.305 39.872 38.460 0.179 0.000 1.193 105 Y HN 0.499 nan 8.280 nan 0.000 0.477 106 F N 2.014 122.245 119.950 0.468 0.000 2.532 106 F HA 0.578 5.105 4.527 -0.000 0.000 0.321 106 F C -0.088 175.918 175.800 0.344 0.000 1.089 106 F CA -1.187 57.027 58.000 0.356 0.000 0.926 106 F CB 1.233 40.362 39.000 0.216 0.000 1.168 106 F HN 0.537 nan 8.300 nan 0.000 0.459 107 c N 0.362 119.071 118.600 0.182 0.000 2.358 107 c HA 0.922 5.492 4.570 -0.000 0.000 0.354 107 c C -0.080 173.960 174.090 -0.084 0.000 1.183 107 c CA -0.774 55.347 56.329 -0.347 0.000 2.150 107 c CB 1.047 42.930 42.510 -1.045 0.000 2.361 107 c HN 0.860 nan 8.230 nan 0.000 0.535 108 S N 0.873 116.424 115.700 -0.247 0.000 2.541 108 S HA 0.688 5.158 4.470 -0.000 0.000 0.271 108 S C -1.333 172.987 174.600 -0.467 0.000 1.133 108 S CA -0.374 57.593 58.200 -0.389 0.000 0.876 108 S CB 1.716 64.565 63.200 -0.585 0.000 1.105 108 S HN 1.109 nan 8.310 nan 0.000 0.470 109 Q N 1.428 120.945 119.800 -0.471 0.000 2.309 109 Q HA 0.743 5.083 4.340 -0.000 0.000 0.264 109 Q C -0.321 175.288 176.000 -0.652 0.000 1.008 109 Q CA -0.539 54.990 55.803 -0.457 0.000 0.853 109 Q CB 1.615 30.190 28.738 -0.271 0.000 1.314 109 Q HN 0.502 nan 8.270 nan 0.000 0.448 110 S N 0.243 115.454 115.700 -0.814 0.000 2.941 110 S HA 0.168 4.638 4.470 -0.000 0.000 0.251 110 S C 0.306 174.369 174.600 -0.895 0.000 1.029 110 S CA -0.203 57.087 58.200 -1.516 0.000 1.062 110 S CB 0.190 61.967 63.200 -2.371 0.000 0.977 110 S HN 0.613 nan 8.310 nan 0.000 0.552 111 T N 2.047 116.328 114.554 -0.455 0.000 2.896 111 T HA 0.090 4.440 4.350 -0.000 0.000 0.263 111 T C 0.209 174.630 174.700 -0.465 0.000 1.050 111 T CA 0.917 62.818 62.100 -0.331 0.000 1.140 111 T CB -0.153 68.498 68.868 -0.360 0.000 0.877 111 T HN 0.586 nan 8.240 nan 0.000 0.457 112 H N 0.033 119.044 119.070 -0.097 0.000 2.572 112 H HA 0.519 5.075 4.556 -0.000 0.000 0.359 112 H C -0.863 174.430 175.328 -0.058 0.000 1.134 112 H CA -0.673 55.331 56.048 -0.074 0.000 1.187 112 H CB 1.623 31.339 29.762 -0.077 0.000 1.597 112 H HN -0.064 nan 8.280 nan 0.000 0.524 113 V N 5.165 125.056 119.914 -0.038 0.000 2.465 113 V HA 0.166 4.286 4.120 -0.000 0.000 0.279 113 V C -1.619 174.394 176.094 -0.135 0.000 1.045 113 V CA -1.329 60.812 62.300 -0.264 0.000 0.938 113 V CB 1.263 32.777 31.823 -0.516 0.000 0.986 113 V HN 0.653 nan 8.190 nan 0.000 0.467 114 P HA 0.143 nan 4.420 nan 0.000 0.275 114 P C -0.820 176.309 177.300 -0.285 0.000 1.227 114 P CA -0.580 62.303 63.100 -0.361 0.000 0.781 114 P CB 0.578 32.349 31.700 0.118 0.000 0.906 115 W N 2.152 122.835 121.300 -1.029 0.000 2.193 115 W HA 0.252 4.912 4.660 -0.000 0.000 0.338 115 W C 0.926 177.260 176.519 -0.308 0.000 1.310 115 W CA 0.262 57.200 57.345 -0.678 0.000 1.243 115 W CB -0.398 28.537 29.460 -0.876 0.000 1.165 115 W HN 0.361 nan 8.180 nan 0.000 0.566 116 T N 0.037 114.519 114.554 -0.121 0.000 2.896 116 T HA 0.788 5.138 4.350 -0.000 0.000 0.297 116 T C -1.179 173.370 174.700 -0.251 0.000 1.108 116 T CA -0.909 61.169 62.100 -0.036 0.000 1.004 116 T CB 1.743 70.634 68.868 0.039 0.000 1.159 116 T HN 0.043 nan 8.240 nan 0.000 0.499 117 F N 0.026 119.998 119.950 0.036 0.000 2.546 117 F HA 0.703 5.230 4.527 0.000 0.000 0.320 117 F C 1.128 176.965 175.800 0.061 0.000 1.076 117 F CA -0.645 57.363 58.000 0.013 0.000 0.928 117 F CB 1.990 40.959 39.000 -0.051 0.000 1.189 117 F HN 1.039 nan 8.300 nan 0.000 0.465 118 G N 0.172 109.141 108.800 0.281 0.000 2.634 118 G HA2 0.375 4.335 3.960 -0.000 0.000 0.255 118 G HA3 0.375 4.335 3.960 -0.000 0.000 0.255 118 G C 0.926 176.041 174.900 0.358 0.000 1.205 118 G CA -0.202 45.046 45.100 0.247 0.000 0.884 118 G HN 0.946 nan 8.290 nan 0.000 0.549 119 G N -1.339 107.615 108.800 0.256 0.000 2.813 119 G HA2 0.487 4.446 3.960 -0.000 0.000 0.209 119 G HA3 0.487 4.446 3.960 -0.000 0.000 0.209 119 G C 0.946 175.977 174.900 0.219 0.000 1.150 119 G CA 0.895 46.146 45.100 0.253 0.000 0.785 119 G HN 1.952 nan 8.290 nan 0.000 0.535 120 G N -1.632 107.224 108.800 0.094 0.000 2.712 120 G HA2 0.138 4.098 3.960 -0.000 0.000 0.686 120 G HA3 0.138 4.098 3.960 -0.000 0.000 0.686 120 G C -0.604 174.228 174.900 -0.114 0.000 1.181 120 G CA -0.388 44.516 45.100 -0.326 0.000 0.762 120 G HN 0.563 nan 8.290 nan 0.000 0.641 121 T N 1.953 116.454 114.554 -0.088 0.000 2.840 121 T HA 0.505 4.855 4.350 -0.000 0.000 0.287 121 T C 0.217 174.945 174.700 0.045 0.000 0.991 121 T CA -0.586 61.532 62.100 0.030 0.000 0.964 121 T CB 1.558 70.493 68.868 0.111 0.000 0.954 121 T HN 0.682 nan 8.240 nan 0.000 0.438 122 K N 3.663 124.081 120.400 0.031 0.000 2.284 122 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 122 K C -0.651 176.001 176.600 0.087 0.000 1.081 122 K CA -0.732 55.585 56.287 0.050 0.000 0.910 122 K CB 0.351 32.866 32.500 0.025 0.000 1.088 122 K HN 0.336 nan 8.250 nan 0.000 0.478 123 L N 5.781 127.098 121.223 0.156 0.000 2.281 123 L HA 0.242 4.582 4.340 -0.000 0.000 0.285 123 L C -0.544 176.386 176.870 0.101 0.000 1.074 123 L CA 0.610 55.532 54.840 0.136 0.000 0.817 123 L CB 0.452 42.657 42.059 0.243 0.000 1.168 123 L HN 0.798 nan 8.230 nan 0.000 0.434 150 D N 1.191 121.626 120.400 0.059 0.000 2.723 150 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 150 D C 1.074 177.407 176.300 0.055 0.000 1.138 150 D CA 3.005 57.059 54.000 0.089 0.000 0.676 150 D CB -1.327 39.550 40.800 0.128 0.000 1.069 150 D HN 2.329 nan 8.370 nan 0.000 0.430 151 G N -1.027 107.799 108.800 0.043 0.000 2.187 151 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.261 151 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.261 151 G C 1.176 176.079 174.900 0.005 0.000 1.000 151 G CA 1.087 46.202 45.100 0.027 0.000 0.718 151 G HN 1.648 nan 8.290 nan 0.000 0.519 152 G N -2.635 106.166 108.800 0.003 0.000 2.143 152 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.249 152 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.249 152 G C 0.506 175.392 174.900 -0.023 0.000 0.981 152 G CA 0.492 45.587 45.100 -0.007 0.000 0.665 152 G HN 1.629 nan 8.290 nan 0.000 0.528 153 V N 0.630 120.517 119.914 -0.045 0.000 2.655 153 V HA 0.407 4.527 4.120 -0.000 0.000 0.300 153 V C 0.670 176.761 176.094 -0.004 0.000 1.044 153 V CA 0.663 62.925 62.300 -0.063 0.000 1.095 153 V CB 1.188 32.815 31.823 -0.326 0.000 0.952 153 V HN 0.402 nan 8.190 nan 0.000 0.485 154 K N 5.226 125.646 120.400 0.034 0.000 2.468 154 K HA 0.740 5.059 4.320 -0.000 0.000 0.252 154 K C -1.840 174.812 176.600 0.087 0.000 0.932 154 K CA -0.768 55.545 56.287 0.043 0.000 0.794 154 K CB 2.249 34.751 32.500 0.004 0.000 1.241 154 K HN 0.326 nan 8.250 nan 0.000 0.428 155 L N 2.152 123.431 121.223 0.093 0.000 2.438 155 L HA 0.404 4.744 4.340 -0.000 0.000 0.270 155 L C -1.157 175.751 176.870 0.063 0.000 0.972 155 L CA -0.463 54.431 54.840 0.091 0.000 0.831 155 L CB 1.949 44.079 42.059 0.118 0.000 1.273 155 L HN 0.515 nan 8.230 nan 0.000 0.405 156 D N 2.697 123.121 120.400 0.040 0.000 2.505 156 D HA 0.340 4.980 4.640 -0.000 0.000 0.250 156 D C -0.696 175.644 176.300 0.066 0.000 1.164 156 D CA -0.508 53.522 54.000 0.050 0.000 0.870 156 D CB 2.207 43.027 40.800 0.033 0.000 1.160 156 D HN 0.455 nan 8.370 nan 0.000 0.549 157 E N 0.882 121.144 120.200 0.104 0.000 2.249 157 E HA 0.451 4.801 4.350 -0.000 0.000 0.280 157 E C 0.184 176.866 176.600 0.137 0.000 1.016 157 E CA -0.440 56.067 56.400 0.179 0.000 0.830 157 E CB 1.360 31.214 29.700 0.256 0.000 1.081 157 E HN 0.344 nan 8.360 nan 0.000 0.395 158 T N -1.200 113.437 114.554 0.138 0.000 2.901 158 T HA 0.703 5.052 4.350 -0.000 0.000 0.293 158 T C 0.760 175.484 174.700 0.041 0.000 1.084 158 T CA -0.407 61.737 62.100 0.073 0.000 1.008 158 T CB 1.830 70.732 68.868 0.057 0.000 1.170 158 T HN 0.656 nan 8.240 nan 0.000 0.509 159 G N -0.237 108.559 108.800 -0.007 0.000 2.231 159 G HA2 0.067 4.026 3.960 -0.000 0.000 0.206 159 G HA3 0.067 4.026 3.960 -0.000 0.000 0.206 159 G C 0.570 175.408 174.900 -0.103 0.000 0.996 159 G CA 0.050 45.115 45.100 -0.059 0.000 0.645 159 G HN 1.334 nan 8.290 nan 0.000 0.498 160 G N -0.082 108.666 108.800 -0.087 0.000 2.636 160 G HA2 0.700 4.660 3.960 -0.000 0.000 0.246 160 G HA3 0.700 4.660 3.960 -0.000 0.000 0.246 160 G C 0.628 175.479 174.900 -0.081 0.000 1.216 160 G CA 1.061 46.097 45.100 -0.107 0.000 0.854 160 G HN 1.694 nan 8.290 nan 0.000 0.572 161 G N -0.990 107.759 108.800 -0.084 0.000 2.336 161 G HA2 0.479 4.439 3.960 -0.000 0.000 0.286 161 G HA3 0.479 4.439 3.960 -0.000 0.000 0.286 161 G C -1.849 173.015 174.900 -0.059 0.000 1.269 161 G CA -0.467 44.596 45.100 -0.060 0.000 0.873 161 G HN 1.229 nan 8.290 nan 0.000 0.494 162 L N 0.950 122.145 121.223 -0.046 0.000 2.307 162 L HA 0.854 5.194 4.340 -0.000 0.000 0.284 162 L C 0.162 177.006 176.870 -0.043 0.000 1.023 162 L CA -0.728 54.089 54.840 -0.037 0.000 0.810 162 L CB 1.471 43.516 42.059 -0.024 0.000 1.231 162 L HN 1.358 nan 8.230 nan 0.000 0.423 163 V N 1.796 121.684 119.914 -0.043 0.000 3.130 163 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 163 V C -0.769 175.308 176.094 -0.028 0.000 1.158 163 V CA -0.829 61.446 62.300 -0.042 0.000 1.029 163 V CB 1.866 33.654 31.823 -0.059 0.000 1.057 163 V HN 0.780 nan 8.190 nan 0.000 0.436 164 Q N 1.553 121.339 119.800 -0.024 0.000 2.205 164 Q HA 0.626 4.966 4.340 -0.000 0.000 0.249 164 Q C -2.666 173.326 176.000 -0.013 0.000 0.948 164 Q CA -1.779 54.014 55.803 -0.015 0.000 0.895 164 Q CB 0.868 29.598 28.738 -0.014 0.000 1.249 164 Q HN 0.643 nan 8.270 nan 0.000 0.458 165 P HA 0.076 nan 4.420 nan 0.000 0.266 165 P C 0.372 177.668 177.300 -0.006 0.000 1.195 165 P CA 1.108 64.207 63.100 -0.002 0.000 0.768 165 P CB 0.537 32.238 31.700 0.002 0.000 0.838 166 G N 1.323 110.121 108.800 -0.003 0.000 2.258 166 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.233 166 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.233 166 G C 0.685 175.575 174.900 -0.016 0.000 1.006 166 G CA -0.128 44.967 45.100 -0.007 0.000 0.620 166 G HN 0.896 nan 8.290 nan 0.000 0.511 167 G N 0.243 109.029 108.800 -0.023 0.000 2.684 167 G HA2 0.670 4.629 3.960 -0.000 0.000 0.255 167 G HA3 0.670 4.629 3.960 -0.000 0.000 0.255 167 G C 0.214 175.082 174.900 -0.053 0.000 1.219 167 G CA 0.790 45.866 45.100 -0.039 0.000 0.901 167 G HN 1.667 nan 8.290 nan 0.000 0.548 168 A N -0.225 122.549 122.820 -0.076 0.000 2.423 168 A HA 0.851 5.171 4.320 -0.000 0.000 0.304 168 A C -0.513 176.984 177.584 -0.145 0.000 1.104 168 A CA -0.704 51.267 52.037 -0.111 0.000 0.757 168 A CB 1.932 20.873 19.000 -0.098 0.000 1.313 168 A HN 1.010 nan 8.150 nan 0.000 0.423 169 M N 1.068 120.543 119.600 -0.209 0.000 2.365 169 M HA 0.437 4.917 4.480 -0.000 0.000 0.288 169 M C -1.731 174.395 176.300 -0.290 0.000 1.152 169 M CA -0.362 54.798 55.300 -0.234 0.000 0.948 169 M CB 1.892 34.330 32.600 -0.270 0.000 1.729 169 M HN 0.720 nan 8.290 nan 0.000 0.487 170 K N 5.129 125.390 120.400 -0.232 0.000 2.307 170 K HA 0.655 4.975 4.320 -0.000 0.000 0.263 170 K C -1.839 174.630 176.600 -0.217 0.000 0.973 170 K CA -0.561 55.590 56.287 -0.227 0.000 0.846 170 K CB 1.175 33.590 32.500 -0.142 0.000 1.100 170 K HN 0.764 nan 8.250 nan 0.000 0.438 171 L N 2.558 123.590 121.223 -0.319 0.000 2.325 171 L HA 0.431 4.771 4.340 -0.000 0.000 0.279 171 L C -0.240 176.633 176.870 0.004 0.000 1.054 171 L CA -0.785 53.887 54.840 -0.281 0.000 0.804 171 L CB 1.904 43.533 42.059 -0.717 0.000 1.200 171 L HN 0.642 nan 8.230 nan 0.000 0.436 172 S N 0.769 116.582 115.700 0.189 0.000 2.536 172 S HA 0.521 4.991 4.470 -0.000 0.000 0.298 172 S C -1.133 173.632 174.600 0.275 0.000 1.083 172 S CA -0.585 57.785 58.200 0.282 0.000 0.995 172 S CB 2.121 65.490 63.200 0.281 0.000 1.058 172 S HN 0.711 nan 8.310 nan 0.000 0.488 173 c N 3.397 122.041 118.600 0.074 0.000 2.442 173 c HA 0.709 5.279 4.570 -0.000 0.000 0.335 173 c C -0.983 173.025 174.090 -0.135 0.000 1.134 173 c CA -0.242 56.084 56.329 -0.005 0.000 1.344 173 c CB -0.809 41.618 42.510 -0.137 0.000 1.956 173 c HN 0.676 nan 8.230 nan 0.000 0.438 174 V N 6.301 126.164 119.914 -0.085 0.000 2.427 174 V HA 0.752 4.872 4.120 -0.000 0.000 0.286 174 V C 0.692 176.726 176.094 -0.100 0.000 1.034 174 V CA 0.045 62.270 62.300 -0.125 0.000 0.893 174 V CB 1.937 33.708 31.823 -0.087 0.000 0.982 174 V HN 0.977 nan 8.190 nan 0.000 0.452 175 T N 1.087 115.541 114.554 -0.166 0.000 2.916 175 T HA 0.904 5.254 4.350 -0.000 0.000 0.292 175 T C -0.409 174.100 174.700 -0.318 0.000 1.064 175 T CA -0.336 61.668 62.100 -0.160 0.000 1.011 175 T CB 2.113 70.944 68.868 -0.062 0.000 1.152 175 T HN 1.037 nan 8.240 nan 0.000 0.510 176 S N -1.101 114.397 115.700 -0.337 0.000 2.587 176 S HA 0.709 5.178 4.470 -0.000 0.000 0.269 176 S C 0.666 175.079 174.600 -0.312 0.000 1.154 176 S CA -0.081 57.906 58.200 -0.354 0.000 0.824 176 S CB 0.941 64.024 63.200 -0.195 0.000 1.118 176 S HN 2.502 nan 8.310 nan 0.000 0.462 177 G N 0.060 108.708 108.800 -0.253 0.000 2.175 177 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.244 177 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.244 177 G C -0.217 174.657 174.900 -0.044 0.000 0.982 177 G CA 0.431 45.463 45.100 -0.115 0.000 0.641 177 G HN 1.938 nan 8.290 nan 0.000 0.527 178 F N -1.107 118.720 119.950 -0.206 0.000 2.599 178 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 178 F C 0.022 175.746 175.800 -0.126 0.000 1.076 178 F CA -1.060 56.795 58.000 -0.241 0.000 0.937 178 F CB 0.910 39.562 39.000 -0.580 0.000 1.282 178 F HN -0.065 nan 8.300 nan 0.000 0.460 179 T N 3.513 118.189 114.554 0.204 0.000 3.182 179 T HA 0.052 4.402 4.350 -0.000 0.000 0.274 179 T C 0.832 175.751 174.700 0.365 0.000 0.997 179 T CA 0.090 62.349 62.100 0.264 0.000 1.082 179 T CB -0.724 68.396 68.868 0.420 0.000 1.005 179 T HN 0.644 nan 8.240 nan 0.000 0.688 180 F N 2.858 122.791 119.950 -0.029 0.000 2.147 180 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 180 F C 2.268 178.221 175.800 0.256 0.000 1.084 180 F CA 1.823 59.854 58.000 0.051 0.000 1.268 180 F CB -0.202 38.710 39.000 -0.147 0.000 1.009 180 F HN 0.590 nan 8.300 nan 0.000 0.486 181 G N -1.839 107.133 108.800 0.288 0.000 2.535 181 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 181 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 181 G C 1.113 176.023 174.900 0.016 0.000 1.122 181 G CA 0.680 45.850 45.100 0.116 0.000 0.769 181 G HN 0.497 nan 8.290 nan 0.000 0.549 182 H N -1.523 117.774 119.070 0.377 0.000 2.520 182 H HA 0.277 4.833 4.556 -0.000 0.000 0.284 182 H C -0.554 174.905 175.328 0.218 0.000 1.037 182 H CA -0.263 55.979 56.048 0.323 0.000 1.168 182 H CB 0.412 30.385 29.762 0.352 0.000 1.497 182 H HN 0.259 nan 8.280 nan 0.000 0.547 183 Y N -0.606 119.785 120.300 0.152 0.000 2.485 183 Y HA 0.213 4.763 4.550 -0.000 0.000 0.345 183 Y C -0.479 175.526 175.900 0.176 0.000 0.998 183 Y CA -1.266 56.879 58.100 0.075 0.000 1.059 183 Y CB 1.076 39.575 38.460 0.066 0.000 1.234 183 Y HN -0.008 nan 8.280 nan 0.000 0.461 184 W N 4.261 125.577 121.300 0.026 0.000 2.351 184 W HA 0.487 5.147 4.660 -0.000 0.000 0.311 184 W C -0.747 175.796 176.519 0.039 0.000 1.168 184 W CA -1.619 55.738 57.345 0.019 0.000 1.200 184 W CB 0.681 30.120 29.460 -0.034 0.000 1.221 184 W HN 0.206 nan 8.180 nan 0.000 0.519 185 M N 4.000 123.741 119.600 0.235 0.000 2.363 185 M HA 0.372 4.851 4.480 -0.000 0.000 0.343 185 M C -0.031 176.336 176.300 0.111 0.000 1.165 185 M CA -0.457 54.923 55.300 0.134 0.000 1.046 185 M CB 0.956 33.605 32.600 0.083 0.000 1.648 185 M HN 0.371 nan 8.290 nan 0.000 0.452 186 N N 0.958 119.674 118.700 0.027 0.000 2.455 186 N HA 0.499 5.239 4.740 -0.000 0.000 0.278 186 N C -1.838 173.582 175.510 -0.149 0.000 1.291 186 N CA -0.427 52.646 53.050 0.038 0.000 0.780 186 N CB 2.151 40.752 38.487 0.190 0.000 1.520 186 N HN 0.557 nan 8.380 nan 0.000 0.486 187 W N 0.587 121.903 121.300 0.027 0.000 2.587 187 W HA 0.607 5.267 4.660 -0.000 0.000 0.324 187 W C -0.457 176.067 176.519 0.008 0.000 1.040 187 W CA -0.537 56.849 57.345 0.069 0.000 1.222 187 W CB 1.511 31.029 29.460 0.097 0.000 1.381 187 W HN -0.016 nan 8.180 nan 0.000 0.483 188 V N 4.201 124.314 119.914 0.331 0.000 2.735 188 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 188 V C -0.209 175.947 176.094 0.103 0.000 1.061 188 V CA -1.264 61.175 62.300 0.232 0.000 0.913 188 V CB 1.957 33.970 31.823 0.316 0.000 1.005 188 V HN 0.601 nan 8.190 nan 0.000 0.428 189 R N 3.128 123.551 120.500 -0.128 0.000 2.888 189 R HA 0.844 5.184 4.340 -0.000 0.000 0.266 189 R C -1.151 175.007 176.300 -0.236 0.000 1.020 189 R CA -0.936 54.929 56.100 -0.392 0.000 0.963 189 R CB 2.383 32.100 30.300 -0.972 0.000 1.197 189 R HN 0.632 nan 8.270 nan 0.000 0.481 190 Q N 1.276 120.952 119.800 -0.207 0.000 2.305 190 Q HA 0.413 4.753 4.340 -0.000 0.000 0.271 190 Q C -1.726 174.224 176.000 -0.082 0.000 1.046 190 Q CA -0.597 55.134 55.803 -0.120 0.000 0.798 190 Q CB 2.323 31.060 28.738 -0.002 0.000 1.286 190 Q HN 0.891 nan 8.270 nan 0.000 0.435 191 S N 2.003 117.671 115.700 -0.054 0.000 2.564 191 S HA 0.552 5.022 4.470 -0.000 0.000 0.274 191 S C -2.470 172.138 174.600 0.014 0.000 1.124 191 S CA -1.227 56.967 58.200 -0.011 0.000 0.869 191 S CB 1.786 64.982 63.200 -0.006 0.000 1.105 191 S HN 0.505 nan 8.310 nan 0.000 0.472 192 P HA -0.051 nan 4.420 nan 0.000 0.216 192 P C 0.825 178.151 177.300 0.043 0.000 1.150 192 P CA 1.275 64.401 63.100 0.044 0.000 0.837 192 P CB 0.060 31.785 31.700 0.042 0.000 0.786 193 E N -0.703 119.517 120.200 0.034 0.000 2.152 193 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 193 E C 1.609 178.230 176.600 0.036 0.000 0.983 193 E CA 0.998 57.419 56.400 0.034 0.000 0.818 193 E CB -0.205 29.512 29.700 0.029 0.000 0.758 193 E HN 0.161 nan 8.360 nan 0.000 0.467 194 K N -0.802 119.614 120.400 0.028 0.000 2.402 194 K HA 0.259 4.579 4.320 -0.000 0.000 0.203 194 K C 0.812 177.427 176.600 0.025 0.000 1.077 194 K CA 0.630 56.934 56.287 0.029 0.000 1.051 194 K CB 1.400 33.910 32.500 0.018 0.000 0.907 194 K HN 0.194 nan 8.250 nan 0.000 0.554 195 G N 1.972 110.780 108.800 0.014 0.000 2.553 195 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 195 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 195 G C -0.492 174.306 174.900 -0.170 0.000 1.277 195 G CA -0.511 44.581 45.100 -0.013 0.000 0.910 195 G HN 0.131 nan 8.290 nan 0.000 0.576 196 L N 1.184 122.171 121.223 -0.394 0.000 2.331 196 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 196 L C 0.588 177.217 176.870 -0.402 0.000 1.106 196 L CA 0.001 54.403 54.840 -0.731 0.000 0.824 196 L CB 1.306 42.329 42.059 -1.727 0.000 1.142 196 L HN 0.711 nan 8.230 nan 0.000 0.443 197 E N 3.248 123.326 120.200 -0.204 0.000 2.260 197 E HA 0.119 4.469 4.350 -0.000 0.000 0.266 197 E C -1.575 175.180 176.600 0.259 0.000 0.887 197 E CA -0.791 55.679 56.400 0.116 0.000 0.777 197 E CB 1.282 31.011 29.700 0.049 0.000 1.205 197 E HN 0.496 nan 8.360 nan 0.000 0.414 198 W N 5.990 127.483 121.300 0.322 0.000 2.216 198 W HA 0.235 4.895 4.660 0.000 0.000 0.326 198 W C 0.256 176.886 176.519 0.184 0.000 1.319 198 W CA 0.102 57.626 57.345 0.298 0.000 1.213 198 W CB 0.998 30.655 29.460 0.329 0.000 1.171 198 W HN 0.364 nan 8.180 nan 0.000 0.557 199 V N 2.216 121.740 119.914 -0.648 0.000 3.473 199 V HA 0.664 4.784 4.120 -0.000 0.000 0.253 199 V C 0.390 175.906 176.094 -0.963 0.000 1.340 199 V CA 0.322 62.260 62.300 -0.604 0.000 1.103 199 V CB -0.696 31.069 31.823 -0.095 0.000 0.881 199 V HN 0.931 nan 8.190 nan 0.000 0.451 200 A N -0.064 122.057 122.820 -1.166 0.000 2.605 200 A HA 0.794 5.114 4.320 -0.000 0.000 0.294 200 A C -1.333 176.022 177.584 -0.382 0.000 1.062 200 A CA -0.389 51.207 52.037 -0.736 0.000 0.682 200 A CB 1.952 20.855 19.000 -0.162 0.000 1.278 200 A HN 0.394 nan 8.150 nan 0.000 0.410 201 Q N 0.318 120.025 119.800 -0.154 0.000 2.345 201 Q HA 0.706 5.046 4.340 -0.000 0.000 0.275 201 Q C -2.311 173.680 176.000 -0.014 0.000 1.063 201 Q CA -0.525 55.304 55.803 0.043 0.000 0.819 201 Q CB 1.960 30.772 28.738 0.122 0.000 1.356 201 Q HN 0.808 nan 8.270 nan 0.000 0.418 202 F N 3.597 123.512 119.950 -0.059 0.000 2.577 202 F HA 0.523 5.050 4.527 -0.000 0.000 0.344 202 F C -0.342 175.420 175.800 -0.064 0.000 1.145 202 F CA -0.687 57.288 58.000 -0.043 0.000 0.996 202 F CB 1.111 40.145 39.000 0.057 0.000 1.248 202 F HN 0.513 nan 8.300 nan 0.000 0.447 203 R N 2.685 123.181 120.500 -0.008 0.000 2.652 203 R HA 0.246 4.586 4.340 -0.000 0.000 0.271 203 R C -0.031 176.422 176.300 0.254 0.000 1.129 203 R CA -0.656 55.288 56.100 -0.261 0.000 1.200 203 R CB 0.374 30.223 30.300 -0.753 0.000 1.146 203 R HN 0.655 nan 8.270 nan 0.000 0.581 204 N N 0.198 119.043 118.700 0.241 0.000 2.448 204 N HA 0.028 4.767 4.740 -0.000 0.000 0.274 204 N C 0.412 175.791 175.510 -0.218 0.000 1.239 204 N CA -0.512 52.661 53.050 0.205 0.000 0.982 204 N CB 0.496 39.153 38.487 0.284 0.000 1.199 204 N HN 0.447 nan 8.380 nan 0.000 0.576 205 K N -0.368 119.709 120.400 -0.539 0.000 2.032 205 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 205 K C -0.924 175.487 176.600 -0.315 0.000 1.048 205 K CA 1.444 57.261 56.287 -0.783 0.000 0.927 205 K CB -1.083 31.151 32.500 -0.442 0.000 0.712 205 K HN 0.395 nan 8.250 nan 0.000 0.441 206 P HA -0.149 nan 4.420 nan 0.000 0.219 206 P C -0.020 177.103 177.300 -0.295 0.000 1.146 206 P CA 1.290 64.292 63.100 -0.164 0.000 0.808 206 P CB 0.033 31.680 31.700 -0.089 0.000 0.779 207 Y N -1.309 118.992 120.300 0.002 0.000 2.756 207 Y HA 0.219 4.769 4.550 -0.000 0.000 0.300 207 Y C 0.328 176.186 175.900 -0.070 0.000 1.113 207 Y CA -0.413 57.697 58.100 0.015 0.000 1.291 207 Y CB -1.241 37.279 38.460 0.101 0.000 1.175 207 Y HN -0.092 nan 8.280 nan 0.000 0.534 208 N N -1.371 117.305 118.700 -0.040 0.000 2.741 208 N HA -0.323 4.417 4.740 -0.000 0.000 0.250 208 N C -0.483 175.063 175.510 0.060 0.000 1.115 208 N CA 0.981 54.017 53.050 -0.022 0.000 0.724 208 N CB -2.141 36.353 38.487 0.011 0.000 1.090 208 N HN 0.614 nan 8.380 nan 0.000 0.558 209 Y N -1.746 118.598 120.300 0.074 0.000 3.617 209 Y HA -0.330 4.220 4.550 0.000 0.000 0.215 209 Y C 0.371 176.122 175.900 -0.249 0.000 1.178 209 Y CA 0.533 58.690 58.100 0.094 0.000 1.517 209 Y CB -1.592 37.017 38.460 0.247 0.000 1.457 209 Y HN 0.353 nan 8.280 nan 0.000 0.615 210 E N 0.607 120.714 120.200 -0.156 0.000 2.383 210 E HA 0.220 4.570 4.350 -0.000 0.000 0.264 210 E C 0.610 176.834 176.600 -0.626 0.000 1.050 210 E CA 0.409 56.586 56.400 -0.371 0.000 0.896 210 E CB 0.713 30.256 29.700 -0.262 0.000 0.982 210 E HN 0.282 nan 8.360 nan 0.000 0.424 211 T N -0.065 114.021 114.554 -0.779 0.000 2.888 211 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 211 T C -0.918 173.250 174.700 -0.886 0.000 1.017 211 T CA -0.744 60.897 62.100 -0.765 0.000 1.022 211 T CB 0.606 69.082 68.868 -0.654 0.000 1.013 211 T HN 0.314 nan 8.240 nan 0.000 0.465 212 Y N 0.027 120.072 120.300 -0.424 0.000 2.524 212 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 212 Y C -1.034 174.628 175.900 -0.397 0.000 1.005 212 Y CA -1.182 56.804 58.100 -0.190 0.000 1.025 212 Y CB 2.180 40.642 38.460 0.004 0.000 1.275 212 Y HN 0.708 nan 8.280 nan 0.000 0.460 213 Y N -0.357 120.107 120.300 0.273 0.000 2.553 213 Y HA 0.477 5.027 4.550 -0.000 0.000 0.347 213 Y C -0.068 175.903 175.900 0.118 0.000 1.019 213 Y CA -1.405 56.704 58.100 0.015 0.000 1.032 213 Y CB 2.136 40.586 38.460 -0.017 0.000 1.284 213 Y HN 0.561 nan 8.280 nan 0.000 0.466 214 S N -0.209 115.536 115.700 0.075 0.000 2.592 214 S HA 0.091 4.560 4.470 -0.000 0.000 0.271 214 S C 0.282 174.955 174.600 0.122 0.000 1.326 214 S CA -0.566 57.760 58.200 0.209 0.000 1.024 214 S CB 0.913 64.181 63.200 0.113 0.000 0.921 214 S HN 0.672 nan 8.310 nan 0.000 0.527 215 D N 1.572 122.046 120.400 0.123 0.000 2.218 215 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 215 D C 2.146 178.436 176.300 -0.016 0.000 0.976 215 D CA 1.683 55.717 54.000 0.056 0.000 0.853 215 D CB -0.531 40.306 40.800 0.061 0.000 0.939 215 D HN 0.751 nan 8.370 nan 0.000 0.481 216 S N -0.200 115.482 115.700 -0.031 0.000 2.474 216 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 216 S C 1.838 176.299 174.600 -0.232 0.000 0.997 216 S CA 1.064 59.206 58.200 -0.096 0.000 0.949 216 S CB -0.177 62.982 63.200 -0.067 0.000 0.766 216 S HN 0.248 nan 8.310 nan 0.000 0.517 217 V N -3.254 116.482 119.914 -0.296 0.000 3.432 217 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 217 V C 0.165 176.039 176.094 -0.367 0.000 1.464 217 V CA -0.601 61.352 62.300 -0.578 0.000 1.046 217 V CB -0.407 30.804 31.823 -1.019 0.000 0.887 217 V HN 0.142 nan 8.190 nan 0.000 0.441 218 K N 2.267 122.543 120.400 -0.207 0.000 2.484 218 K HA 0.448 4.768 4.320 -0.000 0.000 0.280 218 K C 1.349 177.830 176.600 -0.199 0.000 1.013 218 K CA 1.438 57.605 56.287 -0.201 0.000 1.029 218 K CB 0.126 32.577 32.500 -0.081 0.000 0.902 218 K HN 1.039 nan 8.250 nan 0.000 0.481 219 G N 3.827 112.483 108.800 -0.239 0.000 2.205 219 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.261 219 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.261 219 G C 0.955 175.788 174.900 -0.112 0.000 0.980 219 G CA 0.628 45.633 45.100 -0.157 0.000 0.632 219 G HN 0.635 nan 8.290 nan 0.000 0.533 220 R N -1.548 118.890 120.500 -0.102 0.000 2.276 220 R HA 0.367 4.707 4.340 -0.000 0.000 0.195 220 R C 0.143 176.596 176.300 0.254 0.000 0.908 220 R CA 0.180 56.305 56.100 0.043 0.000 1.083 220 R CB 0.390 30.706 30.300 0.027 0.000 1.182 220 R HN 0.243 nan 8.270 nan 0.000 0.608 221 F N 1.104 120.949 119.950 -0.175 0.000 2.422 221 F HA 0.421 4.948 4.527 -0.000 0.000 0.333 221 F C 0.165 175.866 175.800 -0.166 0.000 1.095 221 F CA -0.980 56.943 58.000 -0.129 0.000 1.038 221 F CB 1.941 40.915 39.000 -0.045 0.000 1.156 221 F HN -0.287 nan 8.300 nan 0.000 0.483 222 T N 4.346 118.984 114.554 0.139 0.000 2.881 222 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 222 T C -0.582 174.299 174.700 0.302 0.000 0.990 222 T CA -0.405 61.818 62.100 0.206 0.000 0.976 222 T CB 1.499 70.420 68.868 0.087 0.000 0.970 222 T HN 0.496 nan 8.240 nan 0.000 0.438 223 I N 3.753 124.618 120.570 0.491 0.000 2.385 223 I HA 0.597 4.767 4.170 -0.000 0.000 0.294 223 I C 0.027 176.458 176.117 0.524 0.000 0.988 223 I CA -0.072 61.489 61.300 0.433 0.000 1.265 223 I CB 0.728 38.965 38.000 0.395 0.000 1.388 223 I HN 0.752 nan 8.210 nan 0.000 0.480 224 S N 7.373 123.328 115.700 0.424 0.000 2.599 224 S HA 0.698 5.168 4.470 -0.000 0.000 0.294 224 S C -0.689 173.924 174.600 0.022 0.000 1.094 224 S CA -0.930 57.439 58.200 0.283 0.000 0.931 224 S CB 2.197 65.527 63.200 0.218 0.000 1.093 224 S HN 0.812 nan 8.310 nan 0.000 0.488 225 R N 0.386 120.632 120.500 -0.424 0.000 2.673 225 R HA 0.508 4.848 4.340 -0.000 0.000 0.281 225 R C -2.350 173.826 176.300 -0.207 0.000 0.991 225 R CA -0.363 55.459 56.100 -0.463 0.000 0.896 225 R CB 1.725 31.259 30.300 -1.277 0.000 1.201 225 R HN 0.761 nan 8.270 nan 0.000 0.457 226 D N 2.752 123.138 120.400 -0.025 0.000 2.358 226 D HA 0.156 4.796 4.640 -0.000 0.000 0.253 226 D C -0.327 175.918 176.300 -0.091 0.000 1.288 226 D CA -0.359 53.624 54.000 -0.029 0.000 0.950 226 D CB 1.575 42.412 40.800 0.062 0.000 1.197 226 D HN 0.504 nan 8.370 nan 0.000 0.550 227 D N 0.731 121.143 120.400 0.020 0.000 2.123 227 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 227 D C 2.042 178.279 176.300 -0.106 0.000 0.992 227 D CA 1.454 55.502 54.000 0.081 0.000 0.833 227 D CB 0.024 40.965 40.800 0.235 0.000 0.954 227 D HN 0.494 nan 8.370 nan 0.000 0.455 228 S N -0.028 115.630 115.700 -0.072 0.000 2.419 228 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 228 S C 1.525 176.036 174.600 -0.149 0.000 1.019 228 S CA 0.968 59.118 58.200 -0.082 0.000 0.982 228 S CB -0.142 63.029 63.200 -0.048 0.000 0.789 228 S HN 0.194 nan 8.310 nan 0.000 0.490 229 K N 1.161 121.435 120.400 -0.209 0.000 2.358 229 K HA 0.190 4.510 4.320 -0.000 0.000 0.200 229 K C 0.552 176.885 176.600 -0.446 0.000 1.030 229 K CA 0.567 56.712 56.287 -0.238 0.000 1.097 229 K CB 0.558 32.983 32.500 -0.126 0.000 0.862 229 K HN 0.584 nan 8.250 nan 0.000 0.534 230 S N 0.082 115.308 115.700 -0.790 0.000 3.614 230 S HA -0.178 4.291 4.470 -0.000 0.000 0.360 230 S C -0.319 173.554 174.600 -1.211 0.000 1.023 230 S CA 0.557 57.813 58.200 -1.573 0.000 1.114 230 S CB -2.239 60.419 63.200 -0.902 0.000 0.907 230 S HN 0.156 nan 8.310 nan 0.000 0.470 231 S N -0.216 114.984 115.700 -0.832 0.000 2.568 231 S HA 0.879 5.349 4.470 -0.000 0.000 0.293 231 S C -0.477 173.923 174.600 -0.334 0.000 1.089 231 S CA -0.174 57.744 58.200 -0.469 0.000 0.945 231 S CB 2.076 65.008 63.200 -0.447 0.000 1.077 231 S HN 1.184 nan 8.310 nan 0.000 0.485 232 V N 2.405 122.077 119.914 -0.404 0.000 2.962 232 V HA 0.772 4.892 4.120 -0.000 0.000 0.313 232 V C -2.205 173.699 176.094 -0.316 0.000 1.099 232 V CA -0.488 61.688 62.300 -0.206 0.000 0.971 232 V CB 1.734 33.600 31.823 0.072 0.000 1.028 232 V HN 0.914 nan 8.190 nan 0.000 0.430 233 Y N 4.578 125.097 120.300 0.365 0.000 2.581 233 Y HA 0.772 5.322 4.550 -0.000 0.000 0.345 233 Y C -0.733 175.269 175.900 0.170 0.000 1.036 233 Y CA -0.978 57.289 58.100 0.279 0.000 1.042 233 Y CB 2.135 40.647 38.460 0.087 0.000 1.289 233 Y HN 0.552 nan 8.280 nan 0.000 0.471 234 L N 2.532 123.699 121.223 -0.093 0.000 2.415 234 L HA 0.483 4.822 4.340 -0.000 0.000 0.268 234 L C -1.097 175.538 176.870 -0.393 0.000 0.984 234 L CA -0.624 53.959 54.840 -0.428 0.000 0.853 234 L CB 1.466 42.781 42.059 -1.239 0.000 1.215 234 L HN 0.660 nan 8.230 nan 0.000 0.419 235 Q N 5.013 124.673 119.800 -0.232 0.000 2.314 235 Q HA 0.527 4.866 4.340 -0.000 0.000 0.257 235 Q C -1.321 174.448 176.000 -0.385 0.000 0.975 235 Q CA 0.395 56.048 55.803 -0.249 0.000 0.933 235 Q CB 0.946 29.611 28.738 -0.122 0.000 1.195 235 Q HN 0.649 nan 8.270 nan 0.000 0.426 236 M N 4.301 123.578 119.600 -0.537 0.000 2.072 236 M HA 0.438 4.918 4.480 -0.000 0.000 0.331 236 M C -0.779 175.359 176.300 -0.272 0.000 1.004 236 M CA -0.692 54.161 55.300 -0.746 0.000 0.952 236 M CB 1.223 33.122 32.600 -1.168 0.000 1.511 236 M HN 0.505 nan 8.290 nan 0.000 0.422 237 N N 1.735 120.411 118.700 -0.040 0.000 2.459 237 N HA 0.286 5.026 4.740 -0.000 0.000 0.288 237 N C -0.064 175.486 175.510 0.066 0.000 1.186 237 N CA -0.449 52.600 53.050 -0.002 0.000 0.917 237 N CB 0.852 39.337 38.487 -0.003 0.000 1.219 237 N HN 0.615 nan 8.380 nan 0.000 0.525 238 N N 0.224 118.937 118.700 0.022 0.000 2.686 238 N HA -0.198 4.542 4.740 -0.000 0.000 0.261 238 N C -1.089 174.453 175.510 0.055 0.000 1.001 238 N CA 0.293 53.358 53.050 0.026 0.000 0.764 238 N CB -1.155 37.342 38.487 0.017 0.000 0.898 238 N HN 0.497 nan 8.380 nan 0.000 0.544 239 L N 0.652 121.906 121.223 0.051 0.000 2.456 239 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 239 L C 1.313 178.212 176.870 0.049 0.000 1.189 239 L CA 0.273 55.159 54.840 0.076 0.000 0.846 239 L CB 0.438 42.513 42.059 0.027 0.000 1.111 239 L HN 0.200 nan 8.230 nan 0.000 0.475 240 R N 1.840 122.376 120.500 0.061 0.000 2.832 240 R HA 0.333 4.673 4.340 -0.000 0.000 0.271 240 R C 0.815 177.142 176.300 0.044 0.000 0.996 240 R CA -1.008 55.115 56.100 0.038 0.000 0.977 240 R CB 1.466 31.782 30.300 0.025 0.000 1.168 240 R HN 0.306 nan 8.270 nan 0.000 0.482 241 V N 1.616 121.549 119.914 0.030 0.000 2.317 241 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 241 V C 1.395 177.515 176.094 0.043 0.000 1.065 241 V CA 2.076 64.395 62.300 0.032 0.000 1.049 241 V CB -0.531 31.305 31.823 0.022 0.000 0.651 241 V HN 0.730 nan 8.190 nan 0.000 0.450 242 E N -0.117 120.107 120.200 0.040 0.000 2.472 242 E HA -0.142 4.208 4.350 -0.000 0.000 0.200 242 E C 1.507 178.147 176.600 0.067 0.000 1.046 242 E CA 0.805 57.230 56.400 0.041 0.000 0.871 242 E CB -0.309 29.405 29.700 0.024 0.000 0.806 242 E HN 0.599 nan 8.360 nan 0.000 0.533 243 D N 0.294 120.757 120.400 0.104 0.000 2.355 243 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 243 D C 0.015 176.462 176.300 0.245 0.000 1.004 243 D CA 0.408 54.531 54.000 0.205 0.000 0.880 243 D CB -0.011 40.951 40.800 0.271 0.000 0.911 243 D HN 0.050 nan 8.370 nan 0.000 0.528 244 T N 0.769 115.410 114.554 0.145 0.000 2.934 244 T HA 0.421 4.771 4.350 -0.000 0.000 0.306 244 T C 0.620 175.406 174.700 0.145 0.000 1.042 244 T CA 0.371 62.550 62.100 0.132 0.000 1.145 244 T CB 1.112 70.023 68.868 0.071 0.000 0.982 244 T HN 0.264 nan 8.240 nan 0.000 0.544 245 G N 1.967 110.877 108.800 0.183 0.000 2.320 245 G HA2 0.374 4.334 3.960 -0.000 0.000 0.297 245 G HA3 0.374 4.334 3.960 -0.000 0.000 0.297 245 G C -1.542 173.428 174.900 0.116 0.000 1.344 245 G CA -1.108 44.042 45.100 0.084 0.000 0.851 245 G HN 0.708 nan 8.290 nan 0.000 0.567 246 I N 0.628 121.166 120.570 -0.054 0.000 2.342 246 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 246 I C -0.820 175.083 176.117 -0.358 0.000 1.010 246 I CA -0.538 60.660 61.300 -0.170 0.000 1.308 246 I CB 0.949 38.781 38.000 -0.281 0.000 1.400 246 I HN 0.331 nan 8.210 nan 0.000 0.488 247 Y N 6.097 126.197 120.300 -0.335 0.000 2.331 247 Y HA 0.433 4.983 4.550 -0.000 0.000 0.338 247 Y C -0.590 175.244 175.900 -0.109 0.000 0.976 247 Y CA -0.555 57.470 58.100 -0.124 0.000 1.137 247 Y CB 0.820 39.295 38.460 0.024 0.000 1.172 247 Y HN 0.325 nan 8.280 nan 0.000 0.478 248 Y N 1.899 122.394 120.300 0.325 0.000 2.377 248 Y HA 0.495 5.045 4.550 -0.000 0.000 0.339 248 Y C 0.301 176.222 175.900 0.035 0.000 1.011 248 Y CA -1.520 56.686 58.100 0.177 0.000 1.093 248 Y CB 1.066 39.566 38.460 0.068 0.000 1.201 248 Y HN 0.679 nan 8.280 nan 0.000 0.455 249 c N 1.047 119.556 118.600 -0.151 0.000 2.365 249 c HA 0.915 5.485 4.570 -0.000 0.000 0.351 249 c C 0.312 174.298 174.090 -0.173 0.000 1.240 249 c CA -0.396 55.546 56.329 -0.645 0.000 2.062 249 c CB 0.153 41.962 42.510 -1.168 0.000 2.387 249 c HN 0.980 nan 8.230 nan 0.000 0.537 250 T N 0.694 115.176 114.554 -0.120 0.000 2.906 250 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 250 T C -0.300 174.453 174.700 0.089 0.000 1.061 250 T CA 0.029 62.168 62.100 0.065 0.000 1.000 250 T CB 1.530 70.513 68.868 0.192 0.000 1.103 250 T HN 1.674 nan 8.240 nan 0.000 0.486 251 G N 0.580 109.453 108.800 0.122 0.000 2.557 251 G HA2 0.716 4.676 3.960 -0.000 0.000 0.310 251 G HA3 0.716 4.676 3.960 -0.000 0.000 0.310 251 G C -0.703 174.342 174.900 0.242 0.000 1.328 251 G CA -0.692 44.506 45.100 0.164 0.000 0.945 251 G HN 1.120 nan 8.290 nan 0.000 0.494 252 A N 1.599 124.551 122.820 0.220 0.000 2.342 252 A HA 0.897 5.217 4.320 -0.000 0.000 0.323 252 A C -0.258 177.083 177.584 -0.405 0.000 1.125 252 A CA -0.778 51.247 52.037 -0.019 0.000 0.785 252 A CB 2.077 21.182 19.000 0.175 0.000 1.221 252 A HN 1.324 nan 8.150 nan 0.000 0.463 253 S N 0.672 115.995 115.700 -0.628 0.000 2.592 253 S HA 0.493 4.963 4.470 -0.000 0.000 0.275 253 S C -1.110 173.234 174.600 -0.427 0.000 1.169 253 S CA -0.344 57.372 58.200 -0.805 0.000 0.958 253 S CB 0.082 62.400 63.200 -1.470 0.000 1.095 253 S HN 1.224 nan 8.310 nan 0.000 0.471 254 Y N 2.386 122.424 120.300 -0.436 0.000 3.305 254 Y HA -0.278 4.271 4.550 -0.000 0.000 0.212 254 Y C 1.555 177.373 175.900 -0.136 0.000 1.248 254 Y CA 1.620 59.576 58.100 -0.240 0.000 1.359 254 Y CB -1.539 36.806 38.460 -0.192 0.000 1.407 254 Y HN 1.534 nan 8.280 nan 0.000 0.572 255 G N -1.901 106.855 108.800 -0.075 0.000 2.234 255 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 255 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 255 G C 0.251 175.067 174.900 -0.139 0.000 0.987 255 G CA 0.258 45.387 45.100 0.048 0.000 0.625 255 G HN 0.494 nan 8.290 nan 0.000 0.532 256 M N 1.150 120.517 119.600 -0.388 0.000 2.291 256 M HA 0.767 5.247 4.480 -0.000 0.000 0.324 256 M C -0.060 175.934 176.300 -0.510 0.000 1.148 256 M CA -0.770 54.102 55.300 -0.713 0.000 1.104 256 M CB 1.178 33.223 32.600 -0.926 0.000 1.483 256 M HN 0.263 nan 8.290 nan 0.000 0.467 257 E N 1.869 121.729 120.200 -0.566 0.000 2.343 257 E HA 0.378 4.728 4.350 -0.000 0.000 0.278 257 E C -2.115 174.176 176.600 -0.514 0.000 0.910 257 E CA -0.541 55.647 56.400 -0.354 0.000 0.757 257 E CB 1.375 31.003 29.700 -0.120 0.000 1.218 257 E HN 0.711 nan 8.360 nan 0.000 0.435 258 Y N 2.111 122.360 120.300 -0.084 0.000 2.468 258 Y HA 0.565 5.115 4.550 -0.000 0.000 0.342 258 Y C -0.473 175.419 175.900 -0.013 0.000 1.021 258 Y CA -0.849 57.204 58.100 -0.078 0.000 1.079 258 Y CB 1.439 39.794 38.460 -0.175 0.000 1.226 258 Y HN 0.346 nan 8.280 nan 0.000 0.460 259 L N 1.284 122.608 121.223 0.168 0.000 2.388 259 L HA 0.767 5.107 4.340 -0.000 0.000 0.264 259 L C 0.522 177.473 176.870 0.134 0.000 0.998 259 L CA -0.533 54.383 54.840 0.127 0.000 0.817 259 L CB 1.972 44.069 42.059 0.064 0.000 1.338 259 L HN 0.791 nan 8.230 nan 0.000 0.414 260 G N -0.232 108.657 108.800 0.150 0.000 2.588 260 G HA2 0.316 4.276 3.960 -0.000 0.000 0.278 260 G HA3 0.316 4.276 3.960 -0.000 0.000 0.278 260 G C 0.259 175.301 174.900 0.237 0.000 1.307 260 G CA -0.117 45.081 45.100 0.164 0.000 1.016 260 G HN 0.666 nan 8.290 nan 0.000 0.503 261 Q N -0.966 118.962 119.800 0.213 0.000 2.432 261 Q HA 0.359 4.699 4.340 -0.000 0.000 0.205 261 Q C 0.972 177.154 176.000 0.303 0.000 0.945 261 Q CA 1.101 57.045 55.803 0.235 0.000 0.924 261 Q CB -0.207 28.618 28.738 0.146 0.000 1.016 261 Q HN 1.557 nan 8.270 nan 0.000 0.503 262 G N -0.778 108.172 108.800 0.250 0.000 2.690 262 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 262 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 262 G C -0.801 174.110 174.900 0.019 0.000 1.277 262 G CA -0.315 44.785 45.100 0.000 0.000 0.799 262 G HN 0.279 nan 8.290 nan 0.000 0.613 263 T N 0.035 114.593 114.554 0.006 0.000 2.886 263 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 263 T C 0.289 174.993 174.700 0.008 0.000 1.012 263 T CA 0.366 62.483 62.100 0.028 0.000 0.982 263 T CB 1.141 70.046 68.868 0.062 0.000 1.018 263 T HN 1.189 nan 8.240 nan 0.000 0.451 264 S N 2.714 118.413 115.700 -0.002 0.000 2.513 264 S HA 0.555 5.025 4.470 -0.000 0.000 0.276 264 S C -0.377 174.215 174.600 -0.014 0.000 1.254 264 S CA -0.637 57.568 58.200 0.008 0.000 1.053 264 S CB 1.042 64.246 63.200 0.007 0.000 0.958 264 S HN 0.599 nan 8.310 nan 0.000 0.491 265 V N 3.717 123.639 119.914 0.014 0.000 2.444 265 V HA 0.473 4.593 4.120 -0.000 0.000 0.294 265 V C -0.117 175.981 176.094 0.007 0.000 1.022 265 V CA -0.537 61.726 62.300 -0.062 0.000 0.850 265 V CB 1.904 33.586 31.823 -0.235 0.000 0.992 265 V HN 0.902 nan 8.190 nan 0.000 0.426 266 T N 4.400 118.944 114.554 -0.017 0.000 2.812 266 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 266 T C -0.523 174.173 174.700 -0.007 0.000 0.990 266 T CA -0.400 61.702 62.100 0.004 0.000 0.960 266 T CB 1.637 70.507 68.868 0.002 0.000 0.948 266 T HN 0.319 nan 8.240 nan 0.000 0.438 267 V N 3.042 122.963 119.914 0.011 0.000 2.350 267 V HA 0.714 4.834 4.120 -0.000 0.000 0.285 267 V C 0.119 176.219 176.094 0.010 0.000 1.014 267 V CA -0.461 61.842 62.300 0.006 0.000 0.831 267 V CB 1.323 33.158 31.823 0.020 0.000 1.000 267 V HN 0.905 nan 8.190 nan 0.000 0.433 268 S N 0.000 115.702 115.700 0.003 0.000 2.498 268 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 268 S CA 0.000 58.203 58.200 0.004 0.000 1.107 268 S CB 0.000 63.201 63.200 0.002 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517