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 1tye_1_E DATA FIRST_RESID 1 DATA SEQUENCE LNLDPVQLTF YAGPNGSQFG FSLDFHKDSH GRVAIVVGAP RTLGPSQEET DATA SEQUENCE GGVFLcPWRA EGGQcPSLLF DLRDETRNVG SQTLQTFKAR QGLGASVVSW DATA SEQUENCE SDVIVAcAPW QHWNVLEKTE EAEKTPVGSc FLAQPESGRR AEYSPcRGNT DATA SEQUENCE LSRIYVENDF SWDKRYcEAG FSSVVTQAGE LVLGAPGGYY FLGLLAQAPV DATA SEQUENCE ADIFSSYRPG ILLWHVSSQS LSFDSSNPEY FDGYWGYSVA VGEFDGDLNT DATA SEQUENCE TEYVVGAPTW SWTLGAVEIL DSYYQRLHRL RAEQMASYFG HSVAVTDVNG DATA SEQUENCE DGRHDLLVGA PLYMESRADR KLAEVGRVYL FLQPRGPHAL GAPSLLLTGT DATA SEQUENCE QLYGRFGSAI APLGDLDRDG YNDIAVAAPY GGPSGRGQVL VFLGQSEGLR DATA SEQUENCE SRPSQVLDSP FPTGSAFGFS LRGAVDIDDN GYPDLIVGAY GANQVAVYRA DATA SEQUENCE QP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.006 0.000 1.165 1 L CA 0.000 54.856 54.840 0.027 0.000 0.813 1 L CB 0.000 42.070 42.059 0.019 0.000 0.961 2 N N -0.800 117.890 118.700 -0.017 0.000 2.647 2 N HA 0.640 5.380 4.740 0.000 0.000 0.266 2 N C -1.403 174.095 175.510 -0.020 0.000 1.373 2 N CA -1.028 52.010 53.050 -0.021 0.000 0.807 2 N CB 1.500 39.970 38.487 -0.028 0.000 1.513 2 N HN 0.016 nan 8.380 nan 0.000 0.505 3 L N 0.122 121.340 121.223 -0.009 0.000 2.322 3 L HA 0.355 4.695 4.340 0.000 0.000 0.279 3 L C -0.305 176.597 176.870 0.054 0.000 1.036 3 L CA -0.989 53.868 54.840 0.029 0.000 0.807 3 L CB 1.167 43.248 42.059 0.037 0.000 1.226 3 L HN 0.652 nan 8.230 nan 0.000 0.433 4 D N 4.848 125.294 120.400 0.078 0.000 2.349 4 D HA 0.059 4.699 4.640 0.000 0.000 0.266 4 D C -1.604 174.793 176.300 0.162 0.000 1.293 4 D CA -1.477 52.570 54.000 0.078 0.000 0.926 4 D CB 1.230 42.059 40.800 0.049 0.000 1.090 4 D HN 0.291 nan 8.370 nan 0.000 0.502 5 P HA -0.006 nan 4.420 nan 0.000 0.255 5 P C 0.877 178.257 177.300 0.133 0.000 1.248 5 P CA 0.066 63.290 63.100 0.207 0.000 0.807 5 P CB 0.715 32.481 31.700 0.110 0.000 1.150 6 V N -0.541 119.418 119.914 0.076 0.000 2.627 6 V HA 0.090 4.210 4.120 0.000 0.000 0.239 6 V C 1.458 177.564 176.094 0.020 0.000 1.077 6 V CA 0.738 63.063 62.300 0.042 0.000 1.103 6 V CB -0.873 30.967 31.823 0.028 0.000 0.802 6 V HN 0.022 nan 8.190 nan 0.000 0.482 7 Q N 2.240 122.048 119.800 0.013 0.000 2.678 7 Q HA 0.420 4.760 4.340 0.000 0.000 0.222 7 Q C -0.923 175.043 176.000 -0.056 0.000 1.281 7 Q CA -0.071 55.729 55.803 -0.005 0.000 0.994 7 Q CB 0.273 29.020 28.738 0.015 0.000 1.452 7 Q HN 0.597 nan 8.270 nan 0.000 0.570 8 L N -0.745 120.382 121.223 -0.159 0.000 2.362 8 L HA 0.731 5.071 4.340 0.000 0.000 0.271 8 L C -0.470 176.084 176.870 -0.527 0.000 1.002 8 L CA -0.944 53.658 54.840 -0.396 0.000 0.818 8 L CB 1.996 43.641 42.059 -0.689 0.000 1.298 8 L HN 0.004 nan 8.230 nan 0.000 0.420 9 T N 2.015 116.297 114.554 -0.455 0.000 2.882 9 T HA 0.623 4.973 4.350 0.000 0.000 0.287 9 T C -0.708 173.612 174.700 -0.633 0.000 0.992 9 T CA 0.129 62.004 62.100 -0.376 0.000 1.076 9 T CB 0.769 69.632 68.868 -0.009 0.000 0.961 9 T HN 0.345 nan 8.240 nan 0.000 0.490 10 F N 1.626 121.479 119.950 -0.161 0.000 2.507 10 F HA 0.554 5.081 4.527 0.000 0.000 0.325 10 F C -0.570 175.122 175.800 -0.180 0.000 1.116 10 F CA -1.088 56.880 58.000 -0.052 0.000 0.930 10 F CB 1.372 40.398 39.000 0.044 0.000 1.146 10 F HN 0.464 nan 8.300 nan 0.000 0.447 11 Y N 1.338 121.854 120.300 0.360 0.000 2.446 11 Y HA 0.766 5.316 4.550 0.000 0.000 0.345 11 Y C -0.128 175.813 175.900 0.068 0.000 0.984 11 Y CA -1.277 56.957 58.100 0.223 0.000 1.058 11 Y CB 2.098 40.751 38.460 0.321 0.000 1.220 11 Y HN 0.684 nan 8.280 nan 0.000 0.455 12 A N 1.303 124.077 122.820 -0.077 0.000 2.414 12 A HA 0.878 5.198 4.320 0.000 0.000 0.306 12 A C -0.297 176.615 177.584 -1.120 0.000 1.054 12 A CA -0.215 51.527 52.037 -0.492 0.000 0.724 12 A CB 1.138 20.003 19.000 -0.226 0.000 1.267 12 A HN 0.877 nan 8.150 nan 0.000 0.418 13 G N 0.553 108.441 108.800 -1.520 0.000 2.735 13 G HA2 0.786 4.746 3.960 0.000 0.000 0.301 13 G HA3 0.786 4.746 3.960 0.000 0.000 0.301 13 G C -2.759 171.832 174.900 -0.516 0.000 1.279 13 G CA -1.746 42.525 45.100 -1.383 0.000 1.019 13 G HN 0.594 nan 8.290 nan 0.000 0.497 14 P HA 0.020 nan 4.420 nan 0.000 0.269 14 P C -0.415 176.863 177.300 -0.036 0.000 1.209 14 P CA -0.466 62.590 63.100 -0.073 0.000 0.776 14 P CB 0.734 32.464 31.700 0.050 0.000 0.876 15 N N 1.121 119.808 118.700 -0.022 0.000 2.411 15 N HA 0.029 4.769 4.740 0.000 0.000 0.261 15 N C 1.527 177.057 175.510 0.033 0.000 1.248 15 N CA 1.792 54.841 53.050 -0.001 0.000 0.885 15 N CB -0.189 38.296 38.487 -0.003 0.000 1.062 15 N HN 0.765 nan 8.380 nan 0.000 0.471 16 G N 1.771 110.601 108.800 0.049 0.000 2.179 16 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 16 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 16 G C 0.902 175.857 174.900 0.091 0.000 0.977 16 G CA 0.823 45.964 45.100 0.068 0.000 0.641 16 G HN 0.786 nan 8.290 nan 0.000 0.533 17 S N -0.248 115.519 115.700 0.111 0.000 2.561 17 S HA 0.184 4.654 4.470 0.000 0.000 0.225 17 S C 1.253 175.957 174.600 0.172 0.000 0.977 17 S CA 1.328 59.617 58.200 0.148 0.000 0.926 17 S CB -0.195 63.125 63.200 0.199 0.000 0.769 17 S HN 1.138 nan 8.310 nan 0.000 0.533 18 Q N -0.487 119.437 119.800 0.206 0.000 2.494 18 Q HA -0.195 4.145 4.340 0.000 0.000 0.272 18 Q C -0.485 175.704 176.000 0.315 0.000 1.145 18 Q CA 0.521 56.496 55.803 0.287 0.000 0.943 18 Q CB -2.454 26.381 28.738 0.163 0.000 1.338 18 Q HN 0.746 nan 8.270 nan 0.000 0.492 19 F N 0.688 120.704 119.950 0.109 0.000 2.590 19 F HA 0.275 4.802 4.527 0.000 0.000 0.389 19 F C 1.422 177.285 175.800 0.105 0.000 1.049 19 F CA 2.045 60.078 58.000 0.054 0.000 1.199 19 F CB 0.411 39.345 39.000 -0.109 0.000 1.058 19 F HN 0.277 nan 8.300 nan 0.000 0.556 20 G N 5.001 113.713 108.800 -0.146 0.000 2.211 20 G HA2 -0.344 3.616 3.960 0.000 0.000 0.201 20 G HA3 -0.344 3.616 3.960 0.000 0.000 0.201 20 G C 0.766 175.765 174.900 0.165 0.000 0.997 20 G CA 0.076 45.170 45.100 -0.011 0.000 0.652 20 G HN 0.713 nan 8.290 nan 0.000 0.500 21 F N 2.793 122.787 119.950 0.073 0.000 2.192 21 F HA 0.185 4.712 4.527 0.000 0.000 0.301 21 F C 1.562 177.426 175.800 0.107 0.000 1.079 21 F CA 2.413 60.468 58.000 0.092 0.000 1.303 21 F CB 0.153 39.093 39.000 -0.098 0.000 1.024 21 F HN 0.612 nan 8.300 nan 0.000 0.494 22 S N -0.702 115.132 115.700 0.223 0.000 2.607 22 S HA 0.751 5.221 4.470 0.000 0.000 0.273 22 S C -1.232 173.351 174.600 -0.029 0.000 1.148 22 S CA -0.409 57.844 58.200 0.088 0.000 0.833 22 S CB 2.392 65.661 63.200 0.115 0.000 1.130 22 S HN 0.308 nan 8.310 nan 0.000 0.470 23 L N -1.682 119.500 121.223 -0.069 0.000 2.940 23 L HA 0.989 5.329 4.340 0.000 0.000 0.270 23 L C -1.595 175.185 176.870 -0.149 0.000 1.030 23 L CA -0.537 54.224 54.840 -0.131 0.000 0.928 23 L CB 0.774 42.728 42.059 -0.175 0.000 1.506 23 L HN 0.875 nan 8.230 nan 0.000 0.405 24 D N -0.747 119.533 120.400 -0.200 0.000 2.728 24 D HA 0.543 5.183 4.640 0.000 0.000 0.249 24 D C -1.827 174.344 176.300 -0.215 0.000 1.225 24 D CA -0.273 53.615 54.000 -0.188 0.000 0.748 24 D CB 1.384 42.175 40.800 -0.014 0.000 1.326 24 D HN 0.403 nan 8.370 nan 0.000 0.426 25 F N 1.624 121.611 119.950 0.061 0.000 2.410 25 F HA 0.387 4.914 4.527 0.000 0.000 0.348 25 F C 0.550 176.414 175.800 0.107 0.000 1.106 25 F CA -0.182 57.856 58.000 0.063 0.000 1.163 25 F CB 0.924 39.937 39.000 0.021 0.000 1.129 25 F HN 0.235 nan 8.300 nan 0.000 0.516 26 H N 2.711 121.896 119.070 0.191 0.000 2.538 26 H HA 0.398 4.954 4.556 0.000 0.000 0.353 26 H C -1.160 174.224 175.328 0.094 0.000 1.109 26 H CA -1.059 55.056 56.048 0.112 0.000 1.192 26 H CB 1.406 31.215 29.762 0.078 0.000 1.555 26 H HN 0.580 nan 8.280 nan 0.000 0.518 27 K N 4.160 124.195 120.400 -0.609 0.000 2.339 27 K HA 0.216 4.536 4.320 0.000 0.000 0.264 27 K C -0.830 175.428 176.600 -0.570 0.000 0.986 27 K CA -0.868 55.167 56.287 -0.419 0.000 0.866 27 K CB 0.582 32.939 32.500 -0.239 0.000 1.103 27 K HN 0.823 nan 8.250 nan 0.000 0.441 28 D N 1.910 122.132 120.400 -0.297 0.000 2.433 28 D HA -0.028 4.612 4.640 0.000 0.000 0.255 28 D C 0.917 177.112 176.300 -0.176 0.000 1.226 28 D CA -0.358 53.542 54.000 -0.166 0.000 1.015 28 D CB 0.804 41.604 40.800 -0.001 0.000 1.091 28 D HN 0.373 nan 8.370 nan 0.000 0.527 29 S N -1.865 113.694 115.700 -0.235 0.000 2.461 29 S HA -0.142 4.328 4.470 0.000 0.000 0.228 29 S C 1.275 175.745 174.600 -0.216 0.000 1.005 29 S CA 0.227 58.273 58.200 -0.258 0.000 0.942 29 S CB -0.605 62.410 63.200 -0.309 0.000 0.776 29 S HN 0.497 nan 8.310 nan 0.000 0.514 30 H N 1.421 120.482 119.070 -0.014 0.000 2.556 30 H HA 0.272 4.828 4.556 0.000 0.000 0.268 30 H C 1.977 177.303 175.328 -0.003 0.000 0.996 30 H CA 0.457 56.503 56.048 -0.003 0.000 1.157 30 H CB -0.325 29.444 29.762 0.012 0.000 1.355 30 H HN 0.641 nan 8.280 nan 0.000 0.597 31 G N 0.830 109.659 108.800 0.048 0.000 2.420 31 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 31 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 31 G C 0.591 175.511 174.900 0.033 0.000 1.117 31 G CA -0.057 45.058 45.100 0.025 0.000 0.657 31 G HN 0.396 nan 8.290 nan 0.000 0.512 32 R N 0.444 120.993 120.500 0.082 0.000 2.697 32 R HA 0.403 4.743 4.340 0.000 0.000 0.265 32 R C 0.086 176.436 176.300 0.084 0.000 1.009 32 R CA 0.277 56.443 56.100 0.110 0.000 1.099 32 R CB 0.814 31.205 30.300 0.152 0.000 0.965 32 R HN 0.167 nan 8.270 nan 0.000 0.428 33 V N 1.912 121.896 119.914 0.117 0.000 2.532 33 V HA 0.623 4.743 4.120 0.000 0.000 0.295 33 V C 0.157 176.383 176.094 0.219 0.000 1.041 33 V CA -0.375 61.992 62.300 0.111 0.000 0.926 33 V CB 1.532 33.388 31.823 0.054 0.000 0.992 33 V HN 0.959 nan 8.190 nan 0.000 0.457 34 A N 4.931 127.889 122.820 0.231 0.000 2.435 34 A HA 0.905 5.225 4.320 0.000 0.000 0.296 34 A C -0.960 176.759 177.584 0.225 0.000 1.147 34 A CA -0.729 51.459 52.037 0.250 0.000 0.775 34 A CB 1.351 20.490 19.000 0.232 0.000 1.340 34 A HN 0.700 nan 8.150 nan 0.000 0.427 35 I N 1.428 122.066 120.570 0.113 0.000 2.354 35 I HA 0.289 4.459 4.170 0.000 0.000 0.286 35 I C -0.731 175.360 176.117 -0.044 0.000 1.007 35 I CA -0.735 60.555 61.300 -0.016 0.000 1.167 35 I CB 1.574 39.516 38.000 -0.098 0.000 1.320 35 I HN 0.266 nan 8.210 nan 0.000 0.458 36 V N 7.514 127.408 119.914 -0.034 0.000 2.455 36 V HA 0.227 4.347 4.120 0.000 0.000 0.273 36 V C 0.207 176.244 176.094 -0.095 0.000 1.045 36 V CA -0.388 61.894 62.300 -0.031 0.000 0.976 36 V CB 1.187 33.003 31.823 -0.012 0.000 0.993 36 V HN 0.408 nan 8.190 nan 0.000 0.475 37 V N 4.183 124.036 119.914 -0.101 0.000 2.487 37 V HA 0.695 4.815 4.120 0.000 0.000 0.298 37 V C 0.670 176.678 176.094 -0.143 0.000 1.028 37 V CA -0.417 61.727 62.300 -0.259 0.000 0.860 37 V CB 1.801 33.214 31.823 -0.684 0.000 0.991 37 V HN 0.942 nan 8.190 nan 0.000 0.427 38 G N 2.729 111.457 108.800 -0.120 0.000 2.420 38 G HA2 0.615 4.575 3.960 0.000 0.000 0.284 38 G HA3 0.615 4.575 3.960 0.000 0.000 0.284 38 G C -0.148 174.752 174.900 0.000 0.000 1.177 38 G CA -0.026 45.060 45.100 -0.024 0.000 0.841 38 G HN 1.240 nan 8.290 nan 0.000 0.527 39 A N 3.636 126.513 122.820 0.094 0.000 3.266 39 A HA 0.616 4.936 4.320 0.000 0.000 0.310 39 A C -1.313 176.314 177.584 0.072 0.000 1.066 39 A CA -0.908 51.226 52.037 0.162 0.000 0.839 39 A CB 1.272 20.521 19.000 0.416 0.000 1.192 39 A HN 0.447 nan 8.150 nan 0.000 0.496 40 P HA -0.191 nan 4.420 nan 0.000 0.223 40 P C 0.664 177.935 177.300 -0.048 0.000 1.140 40 P CA 1.132 64.149 63.100 -0.139 0.000 0.783 40 P CB 0.179 31.650 31.700 -0.383 0.000 0.759 41 R N -1.023 119.475 120.500 -0.004 0.000 2.577 41 R HA 0.181 4.521 4.340 0.000 0.000 0.344 41 R C 0.196 176.535 176.300 0.063 0.000 1.037 41 R CA -0.008 56.106 56.100 0.024 0.000 1.102 41 R CB 0.230 30.539 30.300 0.014 0.000 1.313 41 R HN 0.116 nan 8.270 nan 0.000 0.561 42 T N 2.187 116.797 114.554 0.094 0.000 2.928 42 T HA 0.113 4.463 4.350 0.000 0.000 0.305 42 T C 0.727 175.474 174.700 0.079 0.000 1.035 42 T CA 0.097 62.272 62.100 0.125 0.000 1.145 42 T CB 0.948 69.926 68.868 0.183 0.000 0.963 42 T HN 0.089 nan 8.240 nan 0.000 0.545 43 L N 2.792 124.061 121.223 0.077 0.000 2.455 43 L HA 0.393 4.733 4.340 0.000 0.000 0.272 43 L C 1.257 178.154 176.870 0.046 0.000 1.174 43 L CA -0.128 54.745 54.840 0.055 0.000 0.869 43 L CB 0.096 42.186 42.059 0.052 0.000 1.130 43 L HN 0.862 nan 8.230 nan 0.000 0.474 44 G N 3.378 112.200 108.800 0.037 0.000 3.175 44 G HA2 0.494 4.454 3.960 0.000 0.000 0.153 44 G HA3 0.494 4.454 3.960 0.000 0.000 0.153 44 G C -2.692 172.227 174.900 0.032 0.000 1.216 44 G CA -0.779 44.338 45.100 0.029 0.000 0.943 44 G HN 0.386 nan 8.290 nan 0.000 0.611 45 P HA 0.160 nan 4.420 nan 0.000 0.265 45 P C 0.128 177.451 177.300 0.037 0.000 1.193 45 P CA 1.075 64.196 63.100 0.036 0.000 0.765 45 P CB 1.015 32.740 31.700 0.042 0.000 0.823 46 S N 2.422 118.142 115.700 0.032 0.000 3.628 46 S HA -0.268 4.202 4.470 0.000 0.000 0.373 46 S C 0.642 175.260 174.600 0.030 0.000 0.968 46 S CA 0.662 58.880 58.200 0.030 0.000 1.215 46 S CB -2.299 60.920 63.200 0.032 0.000 0.912 46 S HN 0.609 nan 8.310 nan 0.000 0.495 47 Q N -2.106 117.712 119.800 0.030 0.000 2.405 47 Q HA -0.258 4.082 4.340 0.000 0.000 0.265 47 Q C 0.069 176.088 176.000 0.031 0.000 1.096 47 Q CA 2.186 58.007 55.803 0.030 0.000 0.982 47 Q CB -1.675 27.078 28.738 0.026 0.000 1.426 47 Q HN 1.115 nan 8.270 nan 0.000 0.527 48 E N 0.461 120.682 120.200 0.035 0.000 2.191 48 E HA 0.265 4.615 4.350 0.000 0.000 0.278 48 E C -0.664 175.961 176.600 0.041 0.000 0.972 48 E CA -0.453 55.969 56.400 0.036 0.000 0.804 48 E CB 0.868 30.593 29.700 0.040 0.000 1.110 48 E HN 0.095 nan 8.360 nan 0.000 0.394 49 E N 2.119 122.342 120.200 0.038 0.000 2.480 49 E HA -0.029 4.321 4.350 0.000 0.000 0.258 49 E C 0.291 176.921 176.600 0.050 0.000 0.984 49 E CA 0.756 57.181 56.400 0.041 0.000 0.930 49 E CB 0.663 30.383 29.700 0.033 0.000 0.936 49 E HN 0.691 nan 8.360 nan 0.000 0.466 50 T N -0.133 114.447 114.554 0.043 0.000 3.010 50 T HA 0.388 4.738 4.350 0.000 0.000 0.253 50 T C 0.734 175.435 174.700 0.002 0.000 0.939 50 T CA 0.046 62.169 62.100 0.038 0.000 0.910 50 T CB 0.784 69.669 68.868 0.028 0.000 1.226 50 T HN 0.762 nan 8.240 nan 0.000 0.508 51 G N -0.544 108.256 108.800 0.001 0.000 2.570 51 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 51 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 51 G C -0.299 174.577 174.900 -0.039 0.000 1.257 51 G CA -0.389 44.697 45.100 -0.024 0.000 0.846 51 G HN 1.361 nan 8.290 nan 0.000 0.627 52 G N -1.896 106.895 108.800 -0.015 0.000 2.649 52 G HA2 0.864 4.824 3.960 0.000 0.000 0.290 52 G HA3 0.864 4.824 3.960 0.000 0.000 0.290 52 G C -1.488 173.390 174.900 -0.036 0.000 1.426 52 G CA 0.265 45.328 45.100 -0.060 0.000 0.794 52 G HN 1.681 nan 8.290 nan 0.000 0.483 53 V N -0.155 119.659 119.914 -0.166 0.000 2.841 53 V HA 0.751 4.871 4.120 0.000 0.000 0.310 53 V C -1.321 174.611 176.094 -0.270 0.000 1.090 53 V CA -0.627 61.644 62.300 -0.049 0.000 0.930 53 V CB 1.748 33.617 31.823 0.076 0.000 1.014 53 V HN 0.616 nan 8.190 nan 0.000 0.425 54 F N 3.615 123.584 119.950 0.031 0.000 2.563 54 F HA 0.707 5.234 4.527 0.000 0.000 0.316 54 F C -0.484 175.324 175.800 0.013 0.000 1.076 54 F CA -0.852 57.191 58.000 0.072 0.000 0.921 54 F CB 2.011 41.155 39.000 0.240 0.000 1.209 54 F HN 0.249 nan 8.300 nan 0.000 0.462 55 L N 3.571 124.910 121.223 0.194 0.000 2.384 55 L HA 0.504 4.844 4.340 0.000 0.000 0.261 55 L C -1.062 175.868 176.870 0.101 0.000 1.024 55 L CA -0.639 54.260 54.840 0.099 0.000 0.899 55 L CB 0.180 42.266 42.059 0.046 0.000 1.243 55 L HN 0.669 nan 8.230 nan 0.000 0.449 56 c N 6.383 124.998 118.600 0.025 0.000 2.482 56 c HA 0.447 5.017 4.570 0.000 0.000 0.378 56 c C -1.888 172.209 174.090 0.011 0.000 1.284 56 c CA -0.936 55.333 56.329 -0.101 0.000 1.826 56 c CB -0.054 42.089 42.510 -0.611 0.000 2.473 56 c HN 0.583 nan 8.230 nan 0.000 0.562 57 P HA 0.044 nan 4.420 nan 0.000 0.281 57 P C -0.424 177.078 177.300 0.337 0.000 1.249 57 P CA -0.498 62.725 63.100 0.205 0.000 0.810 57 P CB 0.789 32.585 31.700 0.159 0.000 1.008 58 W N 5.944 127.356 121.300 0.186 0.000 2.446 58 W HA 0.142 4.802 4.660 0.000 0.000 0.316 58 W C -0.421 176.217 176.519 0.198 0.000 1.376 58 W CA -0.396 57.090 57.345 0.235 0.000 1.300 58 W CB 0.434 30.001 29.460 0.178 0.000 1.351 58 W HN 0.433 nan 8.180 nan 0.000 0.530 59 R N 4.845 124.924 120.500 -0.701 0.000 2.510 59 R HA 0.520 4.860 4.340 0.000 0.000 0.287 59 R C 0.132 175.763 176.300 -1.116 0.000 1.084 59 R CA -0.239 55.377 56.100 -0.807 0.000 0.934 59 R CB 0.914 31.055 30.300 -0.265 0.000 1.201 59 R HN 0.375 nan 8.270 nan 0.000 0.431 60 A N 2.859 125.003 122.820 -1.126 0.000 2.042 60 A HA -0.236 4.084 4.320 0.000 0.000 0.222 60 A C 1.530 178.900 177.584 -0.358 0.000 1.167 60 A CA 1.810 53.442 52.037 -0.675 0.000 0.649 60 A CB -0.443 18.385 19.000 -0.287 0.000 0.809 60 A HN 0.895 nan 8.150 nan 0.000 0.457 61 E N -0.301 119.713 120.200 -0.310 0.000 2.479 61 E HA 0.294 4.644 4.350 0.000 0.000 0.193 61 E C 1.195 177.673 176.600 -0.202 0.000 1.049 61 E CA 0.812 57.100 56.400 -0.186 0.000 0.870 61 E CB -1.079 28.547 29.700 -0.123 0.000 0.944 61 E HN 0.817 nan 8.360 nan 0.000 0.492 62 G N 1.372 109.955 108.800 -0.361 0.000 2.622 62 G HA2 -0.199 3.761 3.960 0.000 0.000 0.307 62 G HA3 -0.199 3.761 3.960 0.000 0.000 0.307 62 G C 0.760 175.547 174.900 -0.188 0.000 1.226 62 G CA 1.223 45.981 45.100 -0.571 0.000 0.997 62 G HN 1.332 nan 8.290 nan 0.000 0.551 63 G N -1.583 107.173 108.800 -0.074 0.000 2.512 63 G HA2 0.231 4.191 3.960 0.000 0.000 0.210 63 G HA3 0.231 4.191 3.960 0.000 0.000 0.210 63 G C 0.005 174.998 174.900 0.156 0.000 1.295 63 G CA 1.007 46.138 45.100 0.052 0.000 0.934 63 G HN 1.532 nan 8.290 nan 0.000 0.554 64 Q N -0.608 119.247 119.800 0.091 0.000 2.354 64 Q HA 0.517 4.857 4.340 0.000 0.000 0.244 64 Q C -0.173 175.910 176.000 0.137 0.000 0.969 64 Q CA -0.065 55.770 55.803 0.053 0.000 0.885 64 Q CB 0.682 29.430 28.738 0.017 0.000 1.241 64 Q HN 0.766 nan 8.270 nan 0.000 0.461 65 c N 3.546 122.224 118.600 0.129 0.000 2.529 65 c HA 0.632 5.202 4.570 0.000 0.000 0.329 65 c C -2.236 172.037 174.090 0.305 0.000 1.194 65 c CA -1.494 54.964 56.329 0.215 0.000 1.779 65 c CB 1.018 43.673 42.510 0.243 0.000 2.322 65 c HN 0.756 nan 8.230 nan 0.000 0.500 66 P HA 0.319 nan 4.420 nan 0.000 0.274 66 P C -0.551 176.850 177.300 0.167 0.000 1.237 66 P CA 0.021 63.225 63.100 0.174 0.000 0.793 66 P CB 0.549 32.308 31.700 0.099 0.000 0.977 67 S N 0.843 116.544 115.700 0.002 0.000 2.646 67 S HA 0.454 4.924 4.470 0.000 0.000 0.276 67 S C -0.376 174.101 174.600 -0.205 0.000 1.222 67 S CA -0.357 57.693 58.200 -0.250 0.000 1.014 67 S CB 0.314 63.309 63.200 -0.342 0.000 0.991 67 S HN 0.332 nan 8.310 nan 0.000 0.533 68 L N 3.090 124.145 121.223 -0.279 0.000 2.384 68 L HA 0.464 4.804 4.340 0.000 0.000 0.261 68 L C -0.929 175.658 176.870 -0.473 0.000 1.024 68 L CA -0.158 54.495 54.840 -0.311 0.000 0.899 68 L CB -0.108 41.814 42.059 -0.229 0.000 1.243 68 L HN 0.562 nan 8.230 nan 0.000 0.449 69 L N 3.766 124.734 121.223 -0.426 0.000 2.461 69 L HA 0.266 4.606 4.340 0.000 0.000 0.272 69 L C -0.640 175.867 176.870 -0.606 0.000 1.197 69 L CA 0.497 55.112 54.840 -0.375 0.000 0.836 69 L CB 0.329 42.262 42.059 -0.210 0.000 1.105 69 L HN 0.413 nan 8.230 nan 0.000 0.477 70 F N -0.468 119.408 119.950 -0.123 0.000 2.599 70 F HA 0.227 4.754 4.527 0.000 0.000 0.311 70 F C 0.190 175.968 175.800 -0.037 0.000 1.076 70 F CA -1.067 56.883 58.000 -0.084 0.000 0.937 70 F CB 1.234 40.079 39.000 -0.258 0.000 1.282 70 F HN 0.345 nan 8.300 nan 0.000 0.460 71 D N 1.836 122.403 120.400 0.278 0.000 2.412 71 D HA 0.092 4.732 4.640 0.000 0.000 0.257 71 D C 0.192 176.607 176.300 0.191 0.000 1.217 71 D CA 0.406 54.525 54.000 0.198 0.000 0.897 71 D CB 0.894 41.822 40.800 0.213 0.000 1.132 71 D HN 0.309 nan 8.370 nan 0.000 0.493 72 L N 4.194 125.481 121.223 0.108 0.000 2.700 72 L HA 0.196 4.536 4.340 0.000 0.000 0.234 72 L C 0.980 177.905 176.870 0.091 0.000 1.156 72 L CA 0.101 54.991 54.840 0.083 0.000 0.946 72 L CB -0.284 41.796 42.059 0.036 0.000 1.216 72 L HN 0.200 nan 8.230 nan 0.000 0.493 73 R N -0.094 120.463 120.500 0.096 0.000 2.441 73 R HA 0.226 4.566 4.340 0.000 0.000 0.284 73 R C -0.484 175.859 176.300 0.072 0.000 1.070 73 R CA -0.743 55.402 56.100 0.074 0.000 1.047 73 R CB 0.687 31.023 30.300 0.060 0.000 1.016 73 R HN -0.014 nan 8.270 nan 0.000 0.477 74 D N 1.973 122.400 120.400 0.044 0.000 2.341 74 D HA 0.089 4.729 4.640 0.000 0.000 0.245 74 D C -0.177 176.101 176.300 -0.038 0.000 1.106 74 D CA 0.279 54.274 54.000 -0.010 0.000 0.905 74 D CB 0.835 41.615 40.800 -0.034 0.000 1.202 74 D HN 0.317 nan 8.370 nan 0.000 0.426 75 E N 0.006 120.161 120.200 -0.074 0.000 2.244 75 E HA 0.679 5.029 4.350 0.000 0.000 0.266 75 E C -0.771 175.766 176.600 -0.105 0.000 0.914 75 E CA -0.877 55.494 56.400 -0.048 0.000 0.794 75 E CB 1.856 31.568 29.700 0.020 0.000 1.210 75 E HN 0.239 nan 8.360 nan 0.000 0.414 76 T N 1.634 116.149 114.554 -0.065 0.000 2.993 76 T HA 0.562 4.912 4.350 0.000 0.000 0.312 76 T C -0.873 173.803 174.700 -0.039 0.000 1.115 76 T CA -1.081 60.972 62.100 -0.079 0.000 1.027 76 T CB 1.173 69.998 68.868 -0.072 0.000 1.116 76 T HN 0.177 nan 8.240 nan 0.000 0.464 77 R N 2.195 122.673 120.500 -0.038 0.000 2.626 77 R HA 0.471 4.811 4.340 0.000 0.000 0.274 77 R C -1.186 175.101 176.300 -0.022 0.000 1.031 77 R CA -0.805 55.285 56.100 -0.015 0.000 0.898 77 R CB 1.733 32.040 30.300 0.013 0.000 1.222 77 R HN 0.617 nan 8.270 nan 0.000 0.455 78 N N 1.330 120.021 118.700 -0.015 0.000 2.424 78 N HA 0.326 5.066 4.740 0.000 0.000 0.271 78 N C -0.835 174.672 175.510 -0.005 0.000 0.985 78 N CA -0.332 52.709 53.050 -0.015 0.000 0.921 78 N CB 2.558 41.036 38.487 -0.015 0.000 1.149 78 N HN 0.121 nan 8.380 nan 0.000 0.492 79 V N 1.846 121.759 119.914 -0.001 0.000 2.320 79 V HA 0.447 4.567 4.120 0.000 0.000 0.268 79 V C 0.953 177.049 176.094 0.005 0.000 1.021 79 V CA -0.218 62.087 62.300 0.009 0.000 0.813 79 V CB 0.296 32.135 31.823 0.027 0.000 1.054 79 V HN 1.035 nan 8.190 nan 0.000 0.444 80 G N 4.604 113.404 108.800 0.000 0.000 2.779 80 G HA2 -0.292 3.668 3.960 0.000 0.000 0.284 80 G HA3 -0.292 3.668 3.960 0.000 0.000 0.284 80 G C 0.923 175.820 174.900 -0.005 0.000 1.326 80 G CA 0.505 45.604 45.100 -0.002 0.000 0.983 80 G HN 0.715 nan 8.290 nan 0.000 0.555 81 S N 1.515 117.211 115.700 -0.006 0.000 2.540 81 S HA 0.335 4.805 4.470 0.000 0.000 0.218 81 S C 0.710 175.302 174.600 -0.013 0.000 0.977 81 S CA 0.592 58.787 58.200 -0.009 0.000 0.918 81 S CB 0.529 63.724 63.200 -0.008 0.000 0.806 81 S HN 0.615 nan 8.310 nan 0.000 0.496 82 Q N 1.079 120.871 119.800 -0.014 0.000 2.266 82 Q HA 0.475 4.815 4.340 0.000 0.000 0.261 82 Q C -0.992 174.985 176.000 -0.038 0.000 0.985 82 Q CA -0.281 55.507 55.803 -0.025 0.000 0.873 82 Q CB 1.564 30.290 28.738 -0.019 0.000 1.306 82 Q HN -0.015 nan 8.270 nan 0.000 0.447 83 T N 2.357 116.873 114.554 -0.063 0.000 2.809 83 T HA 0.364 4.714 4.350 0.000 0.000 0.296 83 T C -0.870 173.734 174.700 -0.161 0.000 1.015 83 T CA -0.588 61.462 62.100 -0.082 0.000 0.954 83 T CB 0.351 69.181 68.868 -0.065 0.000 0.950 83 T HN 0.159 nan 8.240 nan 0.000 0.450 84 L N 4.728 125.847 121.223 -0.174 0.000 2.292 84 L HA 0.478 4.818 4.340 0.000 0.000 0.284 84 L C 0.297 176.952 176.870 -0.358 0.000 1.065 84 L CA 0.011 54.650 54.840 -0.335 0.000 0.806 84 L CB 0.959 42.955 42.059 -0.104 0.000 1.175 84 L HN 0.660 nan 8.230 nan 0.000 0.431 85 Q N 1.059 120.490 119.800 -0.614 0.000 2.315 85 Q HA 0.717 5.057 4.340 0.000 0.000 0.273 85 Q C -0.963 174.787 176.000 -0.418 0.000 1.053 85 Q CA -0.929 54.590 55.803 -0.474 0.000 0.817 85 Q CB 2.026 30.501 28.738 -0.439 0.000 1.326 85 Q HN 0.572 nan 8.270 nan 0.000 0.423 86 T N -0.858 113.482 114.554 -0.357 0.000 2.829 86 T HA 0.753 5.103 4.350 0.000 0.000 0.280 86 T C -0.930 173.489 174.700 -0.469 0.000 0.999 86 T CA -0.564 61.474 62.100 -0.103 0.000 0.983 86 T CB 0.553 69.502 68.868 0.135 0.000 0.968 86 T HN 0.425 nan 8.240 nan 0.000 0.446 87 F N 1.636 121.711 119.950 0.208 0.000 2.445 87 F HA 0.483 5.010 4.527 0.000 0.000 0.348 87 F C 1.171 177.085 175.800 0.189 0.000 1.125 87 F CA -1.052 57.048 58.000 0.166 0.000 0.983 87 F CB 2.065 41.148 39.000 0.139 0.000 1.198 87 F HN 0.569 nan 8.300 nan 0.000 0.436 88 K N 1.755 122.319 120.400 0.272 0.000 2.444 88 K HA 0.324 4.644 4.320 0.000 0.000 0.193 88 K C 0.649 177.367 176.600 0.197 0.000 1.024 88 K CA -0.109 56.314 56.287 0.227 0.000 1.077 88 K CB 0.372 32.980 32.500 0.179 0.000 0.833 88 K HN 0.596 nan 8.250 nan 0.000 0.517 89 A N 1.629 124.573 122.820 0.206 0.000 2.450 89 A HA 0.167 4.487 4.320 0.000 0.000 0.255 89 A C 0.079 177.756 177.584 0.155 0.000 1.096 89 A CA -0.058 52.066 52.037 0.146 0.000 0.778 89 A CB -0.041 19.027 19.000 0.114 0.000 1.031 89 A HN 0.500 nan 8.150 nan 0.000 0.494 90 R N 0.656 121.231 120.500 0.125 0.000 3.770 90 R HA -0.229 4.111 4.340 0.000 0.000 0.305 90 R C 1.206 177.660 176.300 0.257 0.000 1.184 90 R CA 1.127 57.309 56.100 0.136 0.000 0.823 90 R CB -1.698 28.652 30.300 0.085 0.000 1.285 90 R HN 0.963 nan 8.270 nan 0.000 0.499 91 Q N 0.548 120.488 119.800 0.234 0.000 2.170 91 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 91 Q C 1.275 177.396 176.000 0.201 0.000 0.976 91 Q CA 1.697 57.642 55.803 0.237 0.000 0.858 91 Q CB 0.049 28.875 28.738 0.146 0.000 0.907 91 Q HN 0.620 nan 8.270 nan 0.000 0.433 92 G N 1.177 110.083 108.800 0.177 0.000 2.182 92 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 92 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 92 G C -0.325 174.470 174.900 -0.175 0.000 1.042 92 G CA 0.261 45.407 45.100 0.077 0.000 0.775 92 G HN 0.387 nan 8.290 nan 0.000 0.501 93 L N 0.137 121.267 121.223 -0.154 0.000 2.534 93 L HA 0.511 4.851 4.340 0.000 0.000 0.271 93 L C 1.463 178.203 176.870 -0.216 0.000 1.178 93 L CA 1.908 56.596 54.840 -0.253 0.000 0.907 93 L CB 0.488 42.324 42.059 -0.372 0.000 1.164 93 L HN 1.626 nan 8.230 nan 0.000 0.482 94 G N 2.955 111.620 108.800 -0.225 0.000 2.179 94 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 94 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 94 G C 0.763 175.566 174.900 -0.162 0.000 0.990 94 G CA 0.174 45.184 45.100 -0.149 0.000 0.646 94 G HN 1.307 nan 8.290 nan 0.000 0.517 95 A N -0.405 122.240 122.820 -0.291 0.000 2.239 95 A HA 0.641 4.961 4.320 0.000 0.000 0.209 95 A C 1.146 178.642 177.584 -0.146 0.000 1.171 95 A CA 1.922 53.720 52.037 -0.398 0.000 0.768 95 A CB -0.120 18.474 19.000 -0.678 0.000 0.790 95 A HN 1.944 nan 8.150 nan 0.000 0.478 96 S N -1.056 114.568 115.700 -0.126 0.000 2.581 96 S HA 0.437 4.907 4.470 0.000 0.000 0.306 96 S C -1.095 173.458 174.600 -0.080 0.000 1.080 96 S CA 0.040 58.186 58.200 -0.091 0.000 0.925 96 S CB 0.556 63.660 63.200 -0.160 0.000 1.128 96 S HN 1.442 nan 8.310 nan 0.000 0.451 97 V N 1.958 121.846 119.914 -0.045 0.000 3.007 97 V HA 1.050 5.170 4.120 0.000 0.000 0.311 97 V C -0.955 175.137 176.094 -0.004 0.000 1.120 97 V CA -0.529 61.754 62.300 -0.029 0.000 0.980 97 V CB 1.498 33.306 31.823 -0.026 0.000 1.033 97 V HN 1.466 nan 8.190 nan 0.000 0.429 98 V N 2.185 122.116 119.914 0.028 0.000 2.924 98 V HA 0.758 4.878 4.120 0.000 0.000 0.300 98 V C -0.692 175.479 176.094 0.128 0.000 1.227 98 V CA 0.607 62.948 62.300 0.068 0.000 0.954 98 V CB 2.202 34.060 31.823 0.059 0.000 1.055 98 V HN 1.640 nan 8.190 nan 0.000 0.429 99 S N 5.979 121.785 115.700 0.177 0.000 2.509 99 S HA 0.819 5.289 4.470 0.000 0.000 0.297 99 S C -1.515 173.277 174.600 0.320 0.000 1.118 99 S CA -0.387 57.971 58.200 0.263 0.000 1.074 99 S CB 1.286 64.692 63.200 0.342 0.000 1.038 99 S HN 1.129 nan 8.310 nan 0.000 0.498 100 W N 4.406 125.789 121.300 0.137 0.000 3.097 100 W HA 0.411 5.071 4.660 0.000 0.000 0.335 100 W C 0.954 177.525 176.519 0.086 0.000 1.114 100 W CA -0.037 57.361 57.345 0.088 0.000 1.231 100 W CB 1.110 30.609 29.460 0.065 0.000 1.388 100 W HN 0.868 nan 8.180 nan 0.000 0.485 101 S N 2.171 117.394 115.700 -0.795 0.000 2.380 101 S HA -0.414 4.056 4.470 0.000 0.000 0.290 101 S C 1.424 175.835 174.600 -0.315 0.000 1.080 101 S CA 2.341 60.161 58.200 -0.634 0.000 1.468 101 S CB -0.910 61.628 63.200 -1.102 0.000 1.303 101 S HN 0.700 nan 8.310 nan 0.000 0.457 102 D N 1.344 121.562 120.400 -0.304 0.000 2.194 102 D HA 0.115 4.755 4.640 0.000 0.000 0.204 102 D C 0.848 177.208 176.300 0.101 0.000 0.964 102 D CA 0.888 54.833 54.000 -0.093 0.000 0.846 102 D CB 0.047 40.749 40.800 -0.164 0.000 0.962 102 D HN 0.448 nan 8.370 nan 0.000 0.490 103 V N 0.288 120.285 119.914 0.138 0.000 2.713 103 V HA 0.469 4.589 4.120 0.000 0.000 0.307 103 V C -0.357 175.874 176.094 0.228 0.000 1.052 103 V CA -0.784 61.651 62.300 0.225 0.000 0.967 103 V CB 2.036 34.060 31.823 0.334 0.000 1.019 103 V HN -0.099 nan 8.190 nan 0.000 0.459 104 I N 4.772 125.429 120.570 0.146 0.000 2.441 104 I HA 0.530 4.700 4.170 0.000 0.000 0.295 104 I C -0.920 175.293 176.117 0.160 0.000 0.994 104 I CA -0.873 60.480 61.300 0.088 0.000 1.144 104 I CB 2.132 40.105 38.000 -0.045 0.000 1.314 104 I HN 0.427 nan 8.210 nan 0.000 0.445 105 V N 5.589 125.572 119.914 0.116 0.000 2.409 105 V HA 0.641 4.761 4.120 0.000 0.000 0.290 105 V C -0.040 176.056 176.094 0.004 0.000 1.017 105 V CA -0.496 61.845 62.300 0.068 0.000 0.841 105 V CB 1.398 33.257 31.823 0.060 0.000 1.003 105 V HN 0.805 nan 8.190 nan 0.000 0.426 106 A N 4.149 126.932 122.820 -0.061 0.000 2.342 106 A HA 0.828 5.148 4.320 0.000 0.000 0.323 106 A C -0.390 177.106 177.584 -0.147 0.000 1.125 106 A CA -0.355 51.601 52.037 -0.136 0.000 0.785 106 A CB 1.171 20.037 19.000 -0.223 0.000 1.221 106 A HN 0.822 nan 8.150 nan 0.000 0.463 107 c N 0.718 119.230 118.600 -0.147 0.000 2.595 107 c HA 0.921 5.491 4.570 0.000 0.000 0.338 107 c C 0.609 174.578 174.090 -0.202 0.000 1.219 107 c CA -0.112 56.137 56.329 -0.133 0.000 1.811 107 c CB 1.536 43.950 42.510 -0.159 0.000 2.313 107 c HN 1.135 nan 8.230 nan 0.000 0.499 108 A N 1.539 124.255 122.820 -0.172 0.000 2.815 108 A HA 0.600 4.920 4.320 0.000 0.000 0.318 108 A C -2.223 175.158 177.584 -0.339 0.000 1.186 108 A CA -0.796 51.099 52.037 -0.236 0.000 0.754 108 A CB 0.323 19.304 19.000 -0.031 0.000 1.151 108 A HN 0.612 nan 8.150 nan 0.000 0.452 109 P HA -0.102 nan 4.420 nan 0.000 0.221 109 P C 0.426 177.331 177.300 -0.659 0.000 1.145 109 P CA 1.082 63.745 63.100 -0.727 0.000 0.795 109 P CB 0.151 31.216 31.700 -1.057 0.000 0.775 110 W N -0.123 121.163 121.300 -0.024 0.000 3.015 110 W HA 0.357 5.017 4.660 0.000 0.000 0.429 110 W C 0.325 176.858 176.519 0.024 0.000 0.976 110 W CA -0.536 56.798 57.345 -0.018 0.000 2.086 110 W CB -1.136 28.352 29.460 0.047 0.000 1.125 110 W HN 0.090 nan 8.180 nan 0.000 0.721 111 Q N 1.120 120.966 119.800 0.077 0.000 2.313 111 Q HA 0.062 4.402 4.340 0.000 0.000 0.266 111 Q C -0.677 175.402 176.000 0.131 0.000 0.989 111 Q CA 0.399 56.302 55.803 0.167 0.000 0.890 111 Q CB 0.713 29.512 28.738 0.102 0.000 1.200 111 Q HN 0.146 nan 8.270 nan 0.000 0.396 112 H N 2.495 121.736 119.070 0.285 0.000 2.496 112 H HA 0.434 4.990 4.556 0.000 0.000 0.342 112 H C -1.137 174.513 175.328 0.537 0.000 1.170 112 H CA -0.203 56.059 56.048 0.358 0.000 1.274 112 H CB 0.992 30.935 29.762 0.303 0.000 1.538 112 H HN 0.620 nan 8.280 nan 0.000 0.542 113 W N 2.471 123.976 121.300 0.342 0.000 3.127 113 W HA 0.407 5.067 4.660 0.000 0.000 0.330 113 W C -1.795 174.881 176.519 0.261 0.000 1.187 113 W CA -0.448 57.042 57.345 0.241 0.000 1.198 113 W CB 2.298 31.791 29.460 0.055 0.000 1.408 113 W HN 0.550 nan 8.180 nan 0.000 0.529 114 N N 1.950 120.358 118.700 -0.487 0.000 2.708 114 N HA 0.603 5.343 4.740 0.000 0.000 0.257 114 N C -2.313 172.728 175.510 -0.781 0.000 1.373 114 N CA -0.418 52.376 53.050 -0.426 0.000 0.843 114 N CB 2.485 40.983 38.487 0.018 0.000 1.503 114 N HN 0.142 nan 8.380 nan 0.000 0.504 115 V N 2.126 121.794 119.914 -0.409 0.000 2.567 115 V HA 0.469 4.589 4.120 0.000 0.000 0.298 115 V C -0.548 175.466 176.094 -0.133 0.000 1.047 115 V CA -0.630 61.482 62.300 -0.314 0.000 0.880 115 V CB 1.532 33.237 31.823 -0.196 0.000 1.009 115 V HN 0.486 nan 8.190 nan 0.000 0.429 116 L N 4.057 125.214 121.223 -0.110 0.000 2.309 116 L HA 0.690 5.030 4.340 0.000 0.000 0.282 116 L C -0.001 176.845 176.870 -0.039 0.000 1.036 116 L CA -0.273 54.535 54.840 -0.052 0.000 0.806 116 L CB 1.678 43.714 42.059 -0.038 0.000 1.220 116 L HN 0.684 nan 8.230 nan 0.000 0.429 117 E N 4.618 124.805 120.200 -0.021 0.000 2.621 117 E HA 0.269 4.619 4.350 0.000 0.000 0.263 117 E C -0.791 175.803 176.600 -0.009 0.000 1.033 117 E CA -0.304 56.087 56.400 -0.016 0.000 0.778 117 E CB 0.773 30.465 29.700 -0.013 0.000 1.426 117 E HN 0.582 nan 8.360 nan 0.000 0.394 118 K N -0.489 119.906 120.400 -0.009 0.000 1.909 118 K HA -0.269 4.051 4.320 0.000 0.000 0.242 118 K C 1.127 177.726 176.600 -0.002 0.000 1.617 118 K CA 1.793 58.077 56.287 -0.005 0.000 0.522 118 K CB -1.456 31.041 32.500 -0.004 0.000 0.770 118 K HN 0.631 nan 8.250 nan 0.000 0.792 119 T N 0.020 114.575 114.554 0.001 0.000 3.051 119 T HA -0.022 4.328 4.350 0.000 0.000 0.269 119 T C 0.530 175.235 174.700 0.008 0.000 1.127 119 T CA 1.224 63.327 62.100 0.004 0.000 1.107 119 T CB -0.197 68.674 68.868 0.005 0.000 0.898 119 T HN 0.351 nan 8.240 nan 0.000 0.517 120 E N 1.099 121.303 120.200 0.007 0.000 2.254 120 E HA 0.564 4.914 4.350 0.000 0.000 0.261 120 E C -0.140 176.467 176.600 0.013 0.000 1.051 120 E CA -0.883 55.525 56.400 0.013 0.000 0.902 120 E CB 1.027 30.733 29.700 0.011 0.000 1.168 120 E HN 0.733 nan 8.360 nan 0.000 0.423 121 E N -0.862 119.354 120.200 0.026 0.000 2.445 121 E HA 0.541 4.891 4.350 0.000 0.000 0.279 121 E C -0.386 176.250 176.600 0.060 0.000 1.018 121 E CA -0.783 55.632 56.400 0.025 0.000 0.816 121 E CB 1.019 30.732 29.700 0.022 0.000 1.356 121 E HN 0.381 nan 8.360 nan 0.000 0.462 122 A N 0.782 123.638 122.820 0.060 0.000 1.872 122 A HA 0.087 4.407 4.320 0.000 0.000 0.214 122 A C 0.542 178.225 177.584 0.164 0.000 1.187 122 A CA 1.771 53.889 52.037 0.135 0.000 0.614 122 A CB -0.468 18.611 19.000 0.132 0.000 0.826 122 A HN 0.681 nan 8.150 nan 0.000 0.442 123 E N -3.339 116.920 120.200 0.098 0.000 5.791 123 E HA 0.002 4.352 4.350 0.000 0.000 0.540 123 E C -1.435 175.229 176.600 0.107 0.000 1.275 123 E CA -0.347 56.121 56.400 0.112 0.000 2.925 123 E CB -0.064 29.733 29.700 0.161 0.000 0.825 123 E HN 0.278 nan 8.360 nan 0.000 0.274 124 K N 2.298 122.763 120.400 0.109 0.000 2.266 124 K HA 0.372 4.692 4.320 0.000 0.000 0.274 124 K C -0.775 175.993 176.600 0.280 0.000 1.090 124 K CA 0.188 56.565 56.287 0.149 0.000 0.925 124 K CB 0.597 33.085 32.500 -0.021 0.000 1.225 124 K HN 0.492 nan 8.250 nan 0.000 0.458 125 T N 0.674 115.412 114.554 0.306 0.000 2.907 125 T HA 0.509 4.859 4.350 0.000 0.000 0.290 125 T C -2.839 171.843 174.700 -0.029 0.000 1.066 125 T CA -2.437 59.806 62.100 0.237 0.000 1.012 125 T CB 1.856 70.773 68.868 0.082 0.000 1.184 125 T HN 0.205 nan 8.240 nan 0.000 0.522 126 P HA 0.258 nan 4.420 nan 0.000 0.241 126 P C 1.201 178.366 177.300 -0.224 0.000 1.780 126 P CA -0.607 62.236 63.100 -0.429 0.000 1.111 126 P CB 0.119 31.677 31.700 -0.237 0.000 1.852 127 V N 0.267 120.055 119.914 -0.209 0.000 3.041 127 V HA 0.245 4.365 4.120 0.000 0.000 0.260 127 V C 0.949 176.867 176.094 -0.293 0.000 1.105 127 V CA 0.872 63.004 62.300 -0.279 0.000 1.125 127 V CB -1.684 29.923 31.823 -0.361 0.000 0.730 127 V HN 0.606 nan 8.190 nan 0.000 0.479 128 G N -0.337 108.318 108.800 -0.242 0.000 2.819 128 G HA2 0.069 4.029 3.960 0.000 0.000 0.682 128 G HA3 0.069 4.029 3.960 0.000 0.000 0.682 128 G C -0.378 174.356 174.900 -0.277 0.000 1.481 128 G CA 0.044 44.994 45.100 -0.249 0.000 0.904 128 G HN 1.529 nan 8.290 nan 0.000 0.563 129 S N -1.391 114.164 115.700 -0.242 0.000 2.543 129 S HA 0.629 5.099 4.470 0.000 0.000 0.274 129 S C -0.644 173.824 174.600 -0.219 0.000 1.149 129 S CA 0.101 58.125 58.200 -0.294 0.000 0.866 129 S CB 1.332 64.341 63.200 -0.319 0.000 1.111 129 S HN 1.489 nan 8.310 nan 0.000 0.457 130 c N 3.744 122.186 118.600 -0.264 0.000 2.379 130 c HA 0.702 5.272 4.570 0.000 0.000 0.323 130 c C -0.978 172.963 174.090 -0.249 0.000 1.262 130 c CA -0.694 55.553 56.329 -0.137 0.000 1.581 130 c CB -0.236 42.231 42.510 -0.071 0.000 2.221 130 c HN 0.744 nan 8.230 nan 0.000 0.497 131 F N 3.976 123.710 119.950 -0.361 0.000 2.408 131 F HA 0.593 5.120 4.527 0.000 0.000 0.344 131 F C 0.320 175.929 175.800 -0.318 0.000 1.112 131 F CA -0.691 57.035 58.000 -0.457 0.000 1.096 131 F CB 0.605 39.012 39.000 -0.990 0.000 1.129 131 F HN 0.143 nan 8.300 nan 0.000 0.486 132 L N 2.999 124.184 121.223 -0.062 0.000 2.331 132 L HA 0.862 5.202 4.340 0.000 0.000 0.275 132 L C -0.222 176.815 176.870 0.278 0.000 1.022 132 L CA -0.838 54.014 54.840 0.021 0.000 0.812 132 L CB 1.430 43.276 42.059 -0.354 0.000 1.257 132 L HN 0.743 nan 8.230 nan 0.000 0.435 133 A N 2.585 125.652 122.820 0.411 0.000 2.520 133 A HA 0.549 4.869 4.320 0.000 0.000 0.298 133 A C -0.874 176.879 177.584 0.282 0.000 1.051 133 A CA -0.491 51.758 52.037 0.353 0.000 0.690 133 A CB 1.926 21.061 19.000 0.225 0.000 1.281 133 A HN 0.720 nan 8.150 nan 0.000 0.402 134 Q N 3.031 122.949 119.800 0.198 0.000 2.700 134 Q HA 0.359 4.699 4.340 0.000 0.000 0.249 134 Q C -2.145 173.871 176.000 0.026 0.000 1.033 134 Q CA -1.891 53.954 55.803 0.069 0.000 0.804 134 Q CB 0.945 29.654 28.738 -0.050 0.000 1.164 134 Q HN 0.442 nan 8.270 nan 0.000 0.500 135 P HA -0.238 nan 4.420 nan 0.000 0.219 135 P C -0.301 177.000 177.300 0.001 0.000 1.153 135 P CA 1.533 64.625 63.100 -0.014 0.000 0.865 135 P CB 0.250 31.939 31.700 -0.019 0.000 0.788 136 E N -1.567 118.635 120.200 0.004 0.000 2.311 136 E HA 0.111 4.461 4.350 0.000 0.000 0.198 136 E C 0.766 177.356 176.600 -0.017 0.000 1.115 136 E CA 0.245 56.640 56.400 -0.009 0.000 1.140 136 E CB -0.132 29.542 29.700 -0.044 0.000 1.204 136 E HN 0.296 nan 8.360 nan 0.000 0.446 137 S N -2.671 113.023 115.700 -0.010 0.000 2.583 137 S HA 0.166 4.636 4.470 0.000 0.000 0.264 137 S C 1.364 175.967 174.600 0.006 0.000 1.008 137 S CA 0.122 58.316 58.200 -0.009 0.000 1.435 137 S CB 0.406 63.590 63.200 -0.026 0.000 1.236 137 S HN 0.290 nan 8.310 nan 0.000 0.669 138 G N 2.372 111.176 108.800 0.006 0.000 2.168 138 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 138 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 138 G C 0.021 174.946 174.900 0.041 0.000 0.997 138 G CA 0.271 45.375 45.100 0.007 0.000 0.708 138 G HN 0.623 nan 8.290 nan 0.000 0.520 139 R N -0.113 120.433 120.500 0.077 0.000 2.490 139 R HA 0.535 4.875 4.340 0.000 0.000 0.280 139 R C 0.344 176.792 176.300 0.246 0.000 1.077 139 R CA -0.160 56.039 56.100 0.166 0.000 1.065 139 R CB 0.611 31.020 30.300 0.181 0.000 1.003 139 R HN 0.156 nan 8.270 nan 0.000 0.470 140 R N 0.313 120.949 120.500 0.227 0.000 2.807 140 R HA 0.749 5.089 4.340 0.000 0.000 0.276 140 R C -0.906 175.329 176.300 -0.108 0.000 0.979 140 R CA -0.913 55.272 56.100 0.141 0.000 0.928 140 R CB 2.296 32.671 30.300 0.126 0.000 1.191 140 R HN 0.782 nan 8.270 nan 0.000 0.471 141 A N 0.926 123.456 122.820 -0.484 0.000 2.599 141 A HA 0.694 5.014 4.320 0.000 0.000 0.290 141 A C -1.478 175.509 177.584 -0.995 0.000 1.101 141 A CA -0.684 50.664 52.037 -1.148 0.000 0.674 141 A CB 1.979 20.186 19.000 -1.321 0.000 1.277 141 A HN 0.619 nan 8.150 nan 0.000 0.419 142 E N -0.883 118.668 120.200 -1.083 0.000 2.393 142 E HA 0.552 4.902 4.350 0.000 0.000 0.273 142 E C -2.236 174.415 176.600 0.084 0.000 0.918 142 E CA -0.542 55.583 56.400 -0.459 0.000 0.773 142 E CB 2.719 32.185 29.700 -0.390 0.000 1.275 142 E HN 0.561 nan 8.360 nan 0.000 0.451 143 Y N 0.585 120.772 120.300 -0.188 0.000 2.361 143 Y HA 0.406 4.956 4.550 0.000 0.000 0.328 143 Y C -1.242 174.446 175.900 -0.353 0.000 1.044 143 Y CA -0.679 57.294 58.100 -0.212 0.000 1.085 143 Y CB 2.057 40.394 38.460 -0.206 0.000 1.194 143 Y HN 0.398 nan 8.280 nan 0.000 0.438 144 S N 8.387 123.538 115.700 -0.915 0.000 2.440 144 S HA 0.277 4.747 4.470 0.000 0.000 0.142 144 S C -2.201 171.794 174.600 -1.009 0.000 1.578 144 S CA -0.937 56.752 58.200 -0.851 0.000 1.260 144 S CB 0.573 63.382 63.200 -0.651 0.000 1.407 144 S HN 0.622 nan 8.310 nan 0.000 0.392 145 P HA 0.028 nan 4.420 nan 0.000 0.228 145 P C 0.876 177.822 177.300 -0.590 0.000 1.151 145 P CA 0.683 63.260 63.100 -0.871 0.000 0.770 145 P CB -0.162 31.039 31.700 -0.832 0.000 0.786 146 c N -0.549 117.699 118.600 -0.586 0.000 2.799 146 c HA 0.219 4.789 4.570 0.000 0.000 0.267 146 c C 1.343 175.134 174.090 -0.499 0.000 1.257 146 c CA -0.542 55.501 56.329 -0.477 0.000 1.702 146 c CB -1.004 41.243 42.510 -0.439 0.000 1.934 146 c HN 0.192 nan 8.230 nan 0.000 0.594 147 R N 1.467 121.554 120.500 -0.689 0.000 2.623 147 R HA 0.436 4.776 4.340 0.000 0.000 0.271 147 R C 0.398 176.444 176.300 -0.425 0.000 1.043 147 R CA 0.587 56.120 56.100 -0.945 0.000 1.083 147 R CB 0.260 29.654 30.300 -1.510 0.000 0.974 147 R HN 0.486 nan 8.270 nan 0.000 0.436 148 G N 0.469 109.247 108.800 -0.037 0.000 2.866 148 G HA2 0.252 4.212 3.960 0.000 0.000 0.289 148 G HA3 0.252 4.212 3.960 0.000 0.000 0.289 148 G C -0.449 174.683 174.900 0.386 0.000 1.396 148 G CA -0.683 44.509 45.100 0.155 0.000 0.848 148 G HN 0.649 nan 8.290 nan 0.000 0.515 149 N N -1.438 117.396 118.700 0.222 0.000 2.307 149 N HA 0.149 4.889 4.740 0.000 0.000 0.248 149 N C -0.199 175.362 175.510 0.085 0.000 1.322 149 N CA -0.274 52.879 53.050 0.172 0.000 0.861 149 N CB 0.726 39.294 38.487 0.134 0.000 1.303 149 N HN 0.281 nan 8.380 nan 0.000 0.498 150 T N 1.667 116.271 114.554 0.083 0.000 2.869 150 T HA 0.354 4.704 4.350 0.000 0.000 0.295 150 T C 0.385 175.080 174.700 -0.009 0.000 0.987 150 T CA -0.323 61.743 62.100 -0.056 0.000 1.109 150 T CB 0.797 69.502 68.868 -0.271 0.000 0.932 150 T HN 0.128 nan 8.240 nan 0.000 0.518 151 L N 2.204 123.391 121.223 -0.061 0.000 2.418 151 L HA 0.235 4.575 4.340 0.000 0.000 0.265 151 L C 2.045 178.932 176.870 0.028 0.000 1.143 151 L CA -0.379 54.465 54.840 0.006 0.000 0.809 151 L CB 0.722 42.774 42.059 -0.012 0.000 1.124 151 L HN 0.705 nan 8.230 nan 0.000 0.456 152 S N 1.747 117.529 115.700 0.138 0.000 2.380 152 S HA -0.297 4.173 4.470 0.000 0.000 0.229 152 S C 2.075 176.745 174.600 0.118 0.000 1.050 152 S CA 2.267 60.597 58.200 0.217 0.000 1.100 152 S CB -0.248 63.053 63.200 0.168 0.000 0.984 152 S HN 0.729 nan 8.310 nan 0.000 0.434 153 R N 0.249 120.769 120.500 0.034 0.000 2.133 153 R HA -0.138 4.202 4.340 0.000 0.000 0.247 153 R C 2.119 178.371 176.300 -0.081 0.000 1.151 153 R CA 2.001 58.091 56.100 -0.018 0.000 0.971 153 R CB -0.452 29.837 30.300 -0.019 0.000 0.866 153 R HN 0.462 nan 8.270 nan 0.000 0.447 154 I N 0.373 120.860 120.570 -0.137 0.000 2.226 154 I HA -0.272 3.898 4.170 0.000 0.000 0.245 154 I C 1.972 177.938 176.117 -0.253 0.000 1.100 154 I CA 1.480 62.648 61.300 -0.220 0.000 1.374 154 I CB -1.395 36.416 38.000 -0.316 0.000 1.057 154 I HN 0.183 nan 8.210 nan 0.000 0.413 155 Y N 0.744 120.951 120.300 -0.156 0.000 2.224 155 Y HA -0.135 4.415 4.550 0.000 0.000 0.289 155 Y C 2.687 178.164 175.900 -0.706 0.000 1.146 155 Y CA 0.890 58.802 58.100 -0.314 0.000 1.182 155 Y CB -1.178 37.159 38.460 -0.205 0.000 0.983 155 Y HN -0.086 nan 8.280 nan 0.000 0.524 156 V N 0.096 119.741 119.914 -0.447 0.000 2.343 156 V HA -0.266 3.854 4.120 0.000 0.000 0.247 156 V C 1.903 177.828 176.094 -0.283 0.000 1.051 156 V CA 2.127 64.132 62.300 -0.491 0.000 1.036 156 V CB -0.562 31.151 31.823 -0.183 0.000 0.654 156 V HN 0.419 nan 8.190 nan 0.000 0.451 157 E N 0.141 120.230 120.200 -0.185 0.000 2.152 157 E HA -0.128 4.222 4.350 0.000 0.000 0.192 157 E C 1.925 178.453 176.600 -0.119 0.000 0.983 157 E CA 0.993 57.321 56.400 -0.120 0.000 0.818 157 E CB -0.248 29.398 29.700 -0.090 0.000 0.758 157 E HN 0.672 nan 8.360 nan 0.000 0.467 158 N N 0.883 119.497 118.700 -0.144 0.000 2.459 158 N HA -0.128 4.612 4.740 0.000 0.000 0.181 158 N C -0.191 175.248 175.510 -0.117 0.000 1.046 158 N CA 0.510 53.490 53.050 -0.117 0.000 0.904 158 N CB 0.156 38.595 38.487 -0.081 0.000 0.964 158 N HN 0.025 nan 8.380 nan 0.000 0.444 159 D N -0.740 119.573 120.400 -0.146 0.000 2.873 159 D HA -0.208 4.432 4.640 0.000 0.000 0.228 159 D C -0.939 175.428 176.300 0.113 0.000 1.122 159 D CA 0.247 54.225 54.000 -0.037 0.000 0.758 159 D CB -1.752 39.035 40.800 -0.022 0.000 1.094 159 D HN 0.287 nan 8.370 nan 0.000 0.434 160 F N -1.806 118.160 119.950 0.028 0.000 3.040 160 F HA -0.259 4.268 4.527 0.000 0.000 0.298 160 F C 0.612 176.443 175.800 0.052 0.000 0.948 160 F CA 0.856 58.911 58.000 0.091 0.000 1.022 160 F CB -2.060 36.918 39.000 -0.036 0.000 1.023 160 F HN 0.044 nan 8.300 nan 0.000 0.742 161 S N 0.123 115.886 115.700 0.105 0.000 2.537 161 S HA 0.298 4.768 4.470 0.000 0.000 0.275 161 S C 0.022 174.706 174.600 0.139 0.000 1.272 161 S CA -0.309 57.800 58.200 -0.152 0.000 1.050 161 S CB 0.738 63.627 63.200 -0.518 0.000 0.961 161 S HN 0.472 nan 8.310 nan 0.000 0.496 162 W N 1.469 122.852 121.300 0.138 0.000 5.361 162 W HA -0.158 4.502 4.660 0.000 0.000 0.385 162 W C -0.266 176.454 176.519 0.336 0.000 1.458 162 W CA 0.114 57.598 57.345 0.232 0.000 0.922 162 W CB -1.857 27.697 29.460 0.157 0.000 2.606 162 W HN 0.692 nan 8.180 nan 0.000 1.450 163 D N 1.188 121.866 120.400 0.463 0.000 2.453 163 D HA 0.171 4.811 4.640 0.000 0.000 0.223 163 D C 1.020 177.295 176.300 -0.041 0.000 1.183 163 D CA 0.177 54.251 54.000 0.122 0.000 0.933 163 D CB 0.375 41.271 40.800 0.160 0.000 1.038 163 D HN 0.210 nan 8.370 nan 0.000 0.513 164 K N 2.443 122.757 120.400 -0.143 0.000 2.410 164 K HA 0.139 4.459 4.320 0.000 0.000 0.200 164 K C 1.568 177.880 176.600 -0.480 0.000 1.023 164 K CA -0.249 55.846 56.287 -0.321 0.000 1.149 164 K CB 0.765 33.103 32.500 -0.270 0.000 0.859 164 K HN 0.138 nan 8.250 nan 0.000 0.514 165 R N 0.193 120.257 120.500 -0.726 0.000 2.105 165 R HA -0.147 4.193 4.340 0.000 0.000 0.239 165 R C 0.578 176.320 176.300 -0.931 0.000 1.135 165 R CA 1.596 57.154 56.100 -0.904 0.000 0.967 165 R CB -0.094 29.503 30.300 -1.171 0.000 0.861 165 R HN 0.325 nan 8.270 nan 0.000 0.442 166 Y N -2.834 117.259 120.300 -0.345 0.000 2.734 166 Y HA 0.259 4.809 4.550 0.000 0.000 0.278 166 Y C 1.348 177.027 175.900 -0.369 0.000 1.108 166 Y CA -1.209 56.674 58.100 -0.361 0.000 1.211 166 Y CB -0.711 37.431 38.460 -0.530 0.000 1.182 166 Y HN -0.063 nan 8.280 nan 0.000 0.547 167 c N 0.864 119.274 118.600 -0.317 0.000 2.376 167 c HA -0.277 4.293 4.570 0.000 0.000 0.275 167 c C 1.454 175.410 174.090 -0.224 0.000 1.200 167 c CA 2.079 58.233 56.329 -0.293 0.000 1.756 167 c CB -0.679 41.629 42.510 -0.335 0.000 2.050 167 c HN 0.792 nan 8.230 nan 0.000 0.460 168 E N -1.071 119.006 120.200 -0.204 0.000 2.442 168 E HA -0.205 4.145 4.350 0.000 0.000 0.256 168 E C 0.069 176.559 176.600 -0.185 0.000 1.095 168 E CA 0.080 56.379 56.400 -0.168 0.000 0.747 168 E CB -1.466 28.193 29.700 -0.068 0.000 1.310 168 E HN 0.767 nan 8.360 nan 0.000 0.396 169 A N 0.109 122.787 122.820 -0.236 0.000 2.546 169 A HA 0.395 4.715 4.320 0.000 0.000 0.243 169 A C 1.601 179.060 177.584 -0.207 0.000 1.063 169 A CA 1.215 53.113 52.037 -0.232 0.000 0.757 169 A CB 0.143 18.952 19.000 -0.318 0.000 0.991 169 A HN 1.065 nan 8.150 nan 0.000 0.503 170 G N 1.264 109.976 108.800 -0.147 0.000 2.176 170 G HA2 -0.281 3.679 3.960 0.000 0.000 0.232 170 G HA3 -0.281 3.679 3.960 0.000 0.000 0.232 170 G C 0.713 175.522 174.900 -0.151 0.000 0.986 170 G CA 0.660 45.673 45.100 -0.146 0.000 0.643 170 G HN 1.244 nan 8.290 nan 0.000 0.522 171 F N 2.583 122.358 119.950 -0.292 0.000 2.154 171 F HA 0.118 4.645 4.527 0.000 0.000 0.301 171 F C 1.591 177.252 175.800 -0.231 0.000 1.087 171 F CA 2.437 60.250 58.000 -0.312 0.000 1.274 171 F CB 0.101 38.939 39.000 -0.270 0.000 1.009 171 F HN 0.653 nan 8.300 nan 0.000 0.485 172 S N -0.929 114.776 115.700 0.008 0.000 2.564 172 S HA 0.708 5.178 4.470 0.000 0.000 0.274 172 S C -0.659 173.908 174.600 -0.056 0.000 1.124 172 S CA -0.112 58.059 58.200 -0.049 0.000 0.869 172 S CB 1.901 65.111 63.200 0.016 0.000 1.105 172 S HN 0.436 nan 8.310 nan 0.000 0.472 173 S N 0.052 115.716 115.700 -0.060 0.000 2.570 173 S HA 0.883 5.353 4.470 0.000 0.000 0.270 173 S C -1.372 173.207 174.600 -0.034 0.000 1.149 173 S CA -0.753 57.417 58.200 -0.051 0.000 0.837 173 S CB 1.230 64.400 63.200 -0.050 0.000 1.124 173 S HN 1.413 nan 8.310 nan 0.000 0.465 174 V N 0.479 120.376 119.914 -0.030 0.000 3.147 174 V HA 0.636 4.756 4.120 0.000 0.000 0.299 174 V C -1.188 174.891 176.094 -0.025 0.000 1.302 174 V CA -0.726 61.568 62.300 -0.010 0.000 1.015 174 V CB 2.022 33.843 31.823 -0.003 0.000 1.086 174 V HN 0.978 nan 8.190 nan 0.000 0.437 175 V N 1.594 121.499 119.914 -0.015 0.000 2.604 175 V HA 0.666 4.786 4.120 0.000 0.000 0.305 175 V C 0.401 176.446 176.094 -0.081 0.000 1.043 175 V CA -0.408 61.831 62.300 -0.102 0.000 0.888 175 V CB 2.228 33.976 31.823 -0.125 0.000 0.995 175 V HN 1.097 nan 8.190 nan 0.000 0.429 176 T N 0.805 115.271 114.554 -0.146 0.000 2.788 176 T HA 0.208 4.558 4.350 0.000 0.000 0.280 176 T C 0.845 175.504 174.700 -0.068 0.000 0.984 176 T CA -0.453 61.599 62.100 -0.079 0.000 0.972 176 T CB 0.977 69.794 68.868 -0.085 0.000 1.039 176 T HN 0.481 nan 8.240 nan 0.000 0.530 177 Q N 0.226 120.049 119.800 0.039 0.000 2.170 177 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 177 Q C 2.471 178.589 176.000 0.197 0.000 0.976 177 Q CA 1.830 57.732 55.803 0.165 0.000 0.858 177 Q CB -1.071 27.735 28.738 0.114 0.000 0.907 177 Q HN 0.916 nan 8.270 nan 0.000 0.433 178 A N -0.406 122.430 122.820 0.026 0.000 2.209 178 A HA 0.252 4.572 4.320 0.000 0.000 0.212 178 A C 1.315 178.796 177.584 -0.171 0.000 1.158 178 A CA 1.087 53.127 52.037 0.006 0.000 0.742 178 A CB -0.251 18.723 19.000 -0.044 0.000 0.790 178 A HN 0.421 nan 8.150 nan 0.000 0.472 179 G N -0.482 107.959 108.800 -0.598 0.000 2.164 179 G HA2 -0.169 3.791 3.960 0.000 0.000 0.212 179 G HA3 -0.169 3.791 3.960 0.000 0.000 0.212 179 G C -0.425 173.926 174.900 -0.914 0.000 1.031 179 G CA 0.094 44.206 45.100 -1.648 0.000 0.730 179 G HN 0.595 nan 8.290 nan 0.000 0.501 180 E N -0.423 119.458 120.200 -0.532 0.000 2.174 180 E HA 0.536 4.886 4.350 0.000 0.000 0.282 180 E C 0.074 176.509 176.600 -0.274 0.000 0.992 180 E CA -0.906 55.303 56.400 -0.318 0.000 0.803 180 E CB 1.891 31.488 29.700 -0.171 0.000 1.090 180 E HN 0.245 nan 8.360 nan 0.000 0.396 181 L N 4.497 125.567 121.223 -0.255 0.000 2.281 181 L HA 0.248 4.588 4.340 0.000 0.000 0.285 181 L C -1.178 175.616 176.870 -0.126 0.000 1.074 181 L CA -0.313 54.414 54.840 -0.187 0.000 0.817 181 L CB 0.956 42.892 42.059 -0.204 0.000 1.168 181 L HN 0.292 nan 8.230 nan 0.000 0.434 182 V N 6.759 126.620 119.914 -0.089 0.000 2.409 182 V HA 0.431 4.551 4.120 0.000 0.000 0.291 182 V C -0.394 175.652 176.094 -0.080 0.000 1.020 182 V CA -0.615 61.628 62.300 -0.095 0.000 0.848 182 V CB 1.426 33.180 31.823 -0.115 0.000 0.990 182 V HN 0.501 nan 8.190 nan 0.000 0.430 183 L N 4.164 125.345 121.223 -0.070 0.000 2.329 183 L HA 0.774 5.114 4.340 0.000 0.000 0.279 183 L C 0.694 177.510 176.870 -0.090 0.000 1.014 183 L CA 0.048 54.848 54.840 -0.067 0.000 0.814 183 L CB 1.651 43.682 42.059 -0.046 0.000 1.257 183 L HN 0.710 nan 8.230 nan 0.000 0.424 184 G N 2.129 110.885 108.800 -0.074 0.000 2.338 184 G HA2 0.593 4.553 3.960 0.000 0.000 0.298 184 G HA3 0.593 4.553 3.960 0.000 0.000 0.298 184 G C -0.765 174.103 174.900 -0.054 0.000 1.140 184 G CA -0.203 44.859 45.100 -0.063 0.000 0.860 184 G HN 0.789 nan 8.290 nan 0.000 0.470 185 A N 5.101 127.880 122.820 -0.068 0.000 2.893 185 A HA 0.649 4.969 4.320 0.000 0.000 0.333 185 A C -1.137 176.385 177.584 -0.102 0.000 1.152 185 A CA -1.219 50.742 52.037 -0.127 0.000 0.782 185 A CB 1.406 20.290 19.000 -0.193 0.000 1.108 185 A HN 0.466 nan 8.150 nan 0.000 0.469 186 P HA -0.179 nan 4.420 nan 0.000 0.218 186 P C 1.394 178.694 177.300 -0.001 0.000 1.146 186 P CA 2.038 65.091 63.100 -0.078 0.000 0.813 186 P CB 0.159 31.594 31.700 -0.442 0.000 0.778 187 G N -0.270 108.447 108.800 -0.137 0.000 2.712 187 G HA2 0.096 4.056 3.960 0.000 0.000 0.212 187 G HA3 0.096 4.056 3.960 0.000 0.000 0.212 187 G C 0.949 175.695 174.900 -0.256 0.000 1.142 187 G CA 0.252 45.246 45.100 -0.176 0.000 0.789 187 G HN 0.462 nan 8.290 nan 0.000 0.535 188 G N -0.532 108.143 108.800 -0.209 0.000 2.464 188 G HA2 0.169 4.129 3.960 0.000 0.000 0.231 188 G HA3 0.169 4.129 3.960 0.000 0.000 0.231 188 G C 0.052 174.836 174.900 -0.193 0.000 1.267 188 G CA -0.189 44.705 45.100 -0.343 0.000 0.863 188 G HN 0.447 nan 8.290 nan 0.000 0.559 189 Y N -0.561 119.709 120.300 -0.049 0.000 2.981 189 Y HA -0.229 4.321 4.550 0.000 0.000 0.204 189 Y C 0.775 176.723 175.900 0.080 0.000 1.265 189 Y CA 0.930 59.042 58.100 0.020 0.000 0.941 189 Y CB -2.739 35.729 38.460 0.012 0.000 1.254 189 Y HN 0.878 nan 8.280 nan 0.000 0.469 190 Y N -0.968 119.347 120.300 0.026 0.000 3.057 190 Y HA -0.228 4.322 4.550 0.000 0.000 0.192 190 Y C 0.714 176.589 175.900 -0.042 0.000 1.448 190 Y CA 0.869 58.909 58.100 -0.100 0.000 1.065 190 Y CB -1.795 36.634 38.460 -0.052 0.000 1.369 190 Y HN 0.472 nan 8.280 nan 0.000 0.460 191 F N -3.171 116.855 119.950 0.126 0.000 2.840 191 F HA -0.388 4.139 4.527 0.000 0.000 0.310 191 F C 1.152 177.113 175.800 0.268 0.000 0.688 191 F CA 0.755 58.876 58.000 0.202 0.000 1.286 191 F CB -1.966 37.151 39.000 0.194 0.000 1.612 191 F HN 0.258 nan 8.300 nan 0.000 0.335 192 L N 0.052 121.468 121.223 0.322 0.000 2.179 192 L HA 0.441 4.781 4.340 0.000 0.000 0.208 192 L C 1.589 178.681 176.870 0.370 0.000 1.096 192 L CA 1.793 56.835 54.840 0.337 0.000 0.779 192 L CB -0.646 41.584 42.059 0.285 0.000 0.922 192 L HN 0.533 nan 8.230 nan 0.000 0.443 193 G N -0.454 108.512 108.800 0.275 0.000 2.719 193 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 193 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 193 G C -1.170 173.877 174.900 0.245 0.000 1.201 193 G CA -0.353 44.913 45.100 0.278 0.000 0.768 193 G HN 0.422 nan 8.290 nan 0.000 0.629 194 L N -0.986 120.340 121.223 0.173 0.000 2.502 194 L HA 1.027 5.367 4.340 0.000 0.000 0.253 194 L C -0.946 176.040 176.870 0.194 0.000 1.070 194 L CA -1.558 53.360 54.840 0.130 0.000 0.871 194 L CB 1.582 43.442 42.059 -0.333 0.000 1.487 194 L HN 0.883 nan 8.230 nan 0.000 0.408 195 L N 1.194 122.493 121.223 0.125 0.000 2.385 195 L HA 0.940 5.280 4.340 0.000 0.000 0.273 195 L C -0.527 176.243 176.870 -0.168 0.000 0.990 195 L CA -0.254 54.569 54.840 -0.028 0.000 0.821 195 L CB 1.698 43.766 42.059 0.014 0.000 1.279 195 L HN 1.029 nan 8.230 nan 0.000 0.412 196 A N 3.542 126.291 122.820 -0.118 0.000 2.343 196 A HA 0.817 5.137 4.320 0.000 0.000 0.316 196 A C -1.107 176.481 177.584 0.006 0.000 1.104 196 A CA -0.499 51.498 52.037 -0.068 0.000 0.768 196 A CB 1.486 20.427 19.000 -0.098 0.000 1.213 196 A HN 0.641 nan 8.150 nan 0.000 0.456 197 Q N 1.241 121.066 119.800 0.042 0.000 2.389 197 Q HA 0.859 5.199 4.340 0.000 0.000 0.277 197 Q C -1.039 174.930 176.000 -0.051 0.000 1.082 197 Q CA -0.069 55.728 55.803 -0.010 0.000 0.810 197 Q CB 2.051 30.779 28.738 -0.017 0.000 1.374 197 Q HN 1.880 nan 8.270 nan 0.000 0.422 198 A N 2.465 125.174 122.820 -0.186 0.000 2.594 198 A HA 0.727 5.047 4.320 0.000 0.000 0.296 198 A C -2.940 174.473 177.584 -0.286 0.000 1.061 198 A CA -1.451 50.427 52.037 -0.266 0.000 0.689 198 A CB 1.348 20.060 19.000 -0.481 0.000 1.280 198 A HN 0.647 nan 8.150 nan 0.000 0.406 199 P HA 0.232 nan 4.420 nan 0.000 0.271 199 P C 1.077 178.264 177.300 -0.189 0.000 1.220 199 P CA -0.110 62.869 63.100 -0.201 0.000 0.768 199 P CB 0.908 32.533 31.700 -0.125 0.000 0.848 200 V N 3.553 123.344 119.914 -0.206 0.000 2.392 200 V HA -0.314 3.806 4.120 0.000 0.000 0.249 200 V C 2.287 178.486 176.094 0.174 0.000 1.059 200 V CA 2.760 65.042 62.300 -0.030 0.000 1.051 200 V CB -1.436 30.376 31.823 -0.018 0.000 0.658 200 V HN 0.664 nan 8.190 nan 0.000 0.455 201 A N -0.087 122.791 122.820 0.098 0.000 1.933 201 A HA -0.227 4.093 4.320 0.000 0.000 0.218 201 A C 1.923 179.588 177.584 0.135 0.000 1.175 201 A CA 1.993 54.113 52.037 0.139 0.000 0.628 201 A CB -0.536 18.514 19.000 0.084 0.000 0.814 201 A HN 0.557 nan 8.150 nan 0.000 0.444 202 D N -0.255 120.177 120.400 0.054 0.000 2.224 202 D HA -0.011 4.629 4.640 0.000 0.000 0.205 202 D C 1.730 178.065 176.300 0.059 0.000 0.965 202 D CA 0.599 54.623 54.000 0.040 0.000 0.852 202 D CB -0.249 40.541 40.800 -0.017 0.000 0.947 202 D HN 0.519 nan 8.370 nan 0.000 0.494 203 I N -0.225 120.354 120.570 0.015 0.000 2.252 203 I HA -0.229 3.941 4.170 0.000 0.000 0.245 203 I C 1.890 178.042 176.117 0.058 0.000 1.102 203 I CA 0.761 62.052 61.300 -0.014 0.000 1.385 203 I CB -0.091 37.778 38.000 -0.219 0.000 1.064 203 I HN -0.109 nan 8.210 nan 0.000 0.414 204 F N 1.075 121.052 119.950 0.046 0.000 2.113 204 F HA -0.251 4.276 4.527 0.000 0.000 0.297 204 F C 3.008 178.861 175.800 0.089 0.000 1.103 204 F CA 1.927 59.967 58.000 0.067 0.000 1.248 204 F CB -0.620 38.412 39.000 0.052 0.000 0.999 204 F HN 0.109 nan 8.300 nan 0.000 0.475 205 S N -0.864 114.991 115.700 0.258 0.000 2.402 205 S HA -0.169 4.301 4.470 0.000 0.000 0.229 205 S C 1.983 176.644 174.600 0.103 0.000 1.021 205 S CA 1.157 59.449 58.200 0.154 0.000 0.974 205 S CB -0.982 62.283 63.200 0.108 0.000 0.800 205 S HN 0.378 nan 8.310 nan 0.000 0.484 206 S N -0.529 115.242 115.700 0.118 0.000 2.528 206 S HA 0.142 4.612 4.470 0.000 0.000 0.219 206 S C 0.375 174.938 174.600 -0.062 0.000 0.985 206 S CA -0.612 57.639 58.200 0.085 0.000 0.914 206 S CB -0.793 62.520 63.200 0.189 0.000 0.776 206 S HN 0.591 nan 8.310 nan 0.000 0.526 207 Y N 3.673 123.856 120.300 -0.195 0.000 2.442 207 Y HA 0.489 5.039 4.550 0.000 0.000 0.330 207 Y C 0.047 175.700 175.900 -0.411 0.000 1.129 207 Y CA -0.646 57.162 58.100 -0.487 0.000 1.365 207 Y CB 0.451 38.712 38.460 -0.332 0.000 1.233 207 Y HN 0.041 nan 8.280 nan 0.000 0.529 208 R N 7.405 127.133 120.500 -1.288 0.000 2.451 208 R HA 0.330 4.670 4.340 0.000 0.000 0.307 208 R C -2.928 172.663 176.300 -1.181 0.000 0.965 208 R CA -2.323 53.228 56.100 -0.916 0.000 0.865 208 R CB 1.260 31.230 30.300 -0.552 0.000 1.174 208 R HN 0.559 nan 8.270 nan 0.000 0.455 209 P HA 0.088 nan 4.420 nan 0.000 0.265 209 P C 0.887 177.985 177.300 -0.337 0.000 1.193 209 P CA 0.840 63.626 63.100 -0.523 0.000 0.765 209 P CB 0.699 32.293 31.700 -0.177 0.000 0.823 210 G N 2.739 111.404 108.800 -0.224 0.000 2.345 210 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 210 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 210 G C 0.114 174.943 174.900 -0.117 0.000 1.058 210 G CA -0.457 44.565 45.100 -0.130 0.000 0.632 210 G HN 0.488 nan 8.290 nan 0.000 0.508 211 I N 2.063 122.503 120.570 -0.216 0.000 2.416 211 I HA 0.280 4.450 4.170 0.000 0.000 0.288 211 I C 1.322 177.434 176.117 -0.009 0.000 1.051 211 I CA -0.267 60.959 61.300 -0.122 0.000 1.375 211 I CB 1.182 39.053 38.000 -0.215 0.000 1.407 211 I HN -0.011 nan 8.210 nan 0.000 0.516 212 L N 6.710 128.040 121.223 0.178 0.000 2.408 212 L HA 0.199 4.539 4.340 0.000 0.000 0.215 212 L C 0.374 177.499 176.870 0.425 0.000 1.081 212 L CA 0.723 55.765 54.840 0.336 0.000 0.840 212 L CB -0.486 41.823 42.059 0.417 0.000 1.002 212 L HN 0.439 nan 8.230 nan 0.000 0.468 213 L N 0.485 121.947 121.223 0.398 0.000 2.342 213 L HA 0.495 4.835 4.340 0.000 0.000 0.276 213 L C -1.066 176.025 176.870 0.369 0.000 0.997 213 L CA -0.334 54.672 54.840 0.276 0.000 0.838 213 L CB 1.081 43.291 42.059 0.250 0.000 1.224 213 L HN 0.215 nan 8.230 nan 0.000 0.416 214 W N 3.579 124.864 121.300 -0.026 0.000 3.042 214 W HA 0.544 5.204 4.660 0.000 0.000 0.342 214 W C -1.659 174.898 176.519 0.064 0.000 1.240 214 W CA -0.867 56.487 57.345 0.016 0.000 1.166 214 W CB 0.687 30.148 29.460 0.002 0.000 1.469 214 W HN 0.585 nan 8.180 nan 0.000 0.579 215 H N 1.663 120.755 119.070 0.036 0.000 2.646 215 H HA 0.457 5.013 4.556 0.000 0.000 0.328 215 H C -1.181 174.174 175.328 0.045 0.000 0.998 215 H CA -0.714 55.285 56.048 -0.081 0.000 1.225 215 H CB 1.894 31.633 29.762 -0.039 0.000 1.457 215 H HN 0.413 nan 8.280 nan 0.000 0.505 216 V N 5.861 125.586 119.914 -0.315 0.000 2.439 216 V HA -0.100 4.020 4.120 0.000 0.000 0.271 216 V C 1.689 177.512 176.094 -0.451 0.000 1.040 216 V CA 0.613 62.801 62.300 -0.186 0.000 1.002 216 V CB 0.771 32.559 31.823 -0.060 0.000 1.000 216 V HN 0.950 nan 8.190 nan 0.000 0.477 217 S N 4.232 119.774 115.700 -0.263 0.000 2.372 217 S HA -0.230 4.240 4.470 0.000 0.000 0.227 217 S C 1.696 176.205 174.600 -0.151 0.000 1.044 217 S CA 1.729 59.808 58.200 -0.201 0.000 1.050 217 S CB -0.576 62.594 63.200 -0.049 0.000 0.901 217 S HN 0.978 nan 8.310 nan 0.000 0.447 218 S N 0.779 116.415 115.700 -0.107 0.000 2.671 218 S HA 0.194 4.664 4.470 0.000 0.000 0.220 218 S C 0.529 175.090 174.600 -0.065 0.000 0.951 218 S CA -0.495 57.668 58.200 -0.062 0.000 0.932 218 S CB -0.492 62.680 63.200 -0.048 0.000 0.777 218 S HN 0.659 nan 8.310 nan 0.000 0.508 219 Q N 1.461 121.197 119.800 -0.106 0.000 2.474 219 Q HA 0.315 4.655 4.340 0.000 0.000 0.256 219 Q C -0.745 175.268 176.000 0.021 0.000 1.048 219 Q CA 0.144 55.916 55.803 -0.051 0.000 0.922 219 Q CB 0.498 29.195 28.738 -0.069 0.000 1.288 219 Q HN 0.356 nan 8.270 nan 0.000 0.484 220 S N 2.458 118.195 115.700 0.062 0.000 2.668 220 S HA 0.528 4.998 4.470 0.000 0.000 0.277 220 S C -1.791 172.867 174.600 0.097 0.000 1.170 220 S CA -0.688 57.590 58.200 0.130 0.000 0.994 220 S CB 0.711 64.037 63.200 0.210 0.000 1.051 220 S HN 0.466 nan 8.310 nan 0.000 0.484 221 L N 3.790 124.978 121.223 -0.059 0.000 2.342 221 L HA 0.637 4.977 4.340 0.000 0.000 0.271 221 L C 0.823 177.243 176.870 -0.750 0.000 1.008 221 L CA -0.224 54.431 54.840 -0.307 0.000 0.818 221 L CB 1.994 43.920 42.059 -0.221 0.000 1.296 221 L HN 0.812 nan 8.230 nan 0.000 0.427 222 S N 0.707 115.800 115.700 -1.012 0.000 2.633 222 S HA 0.556 5.026 4.470 0.000 0.000 0.257 222 S C -0.097 174.067 174.600 -0.726 0.000 1.265 222 S CA -0.376 57.115 58.200 -1.182 0.000 0.980 222 S CB 0.268 63.011 63.200 -0.760 0.000 1.017 222 S HN 0.196 nan 8.310 nan 0.000 0.577 223 F N -0.168 119.679 119.950 -0.171 0.000 2.509 223 F HA 0.539 5.066 4.527 0.000 0.000 0.334 223 F C 0.868 176.481 175.800 -0.312 0.000 1.060 223 F CA -1.002 56.909 58.000 -0.148 0.000 0.997 223 F CB 0.614 39.531 39.000 -0.140 0.000 1.271 223 F HN 0.516 nan 8.300 nan 0.000 0.488 224 D N -0.312 119.869 120.400 -0.365 0.000 2.388 224 D HA 0.458 5.098 4.640 0.000 0.000 0.254 224 D C -1.082 175.039 176.300 -0.297 0.000 1.111 224 D CA 0.007 53.650 54.000 -0.596 0.000 0.993 224 D CB 1.854 42.138 40.800 -0.861 0.000 1.118 224 D HN 0.401 nan 8.370 nan 0.000 0.502 225 S N -0.395 115.163 115.700 -0.235 0.000 2.541 225 S HA 0.338 4.808 4.470 0.000 0.000 0.271 225 S C 0.284 174.886 174.600 0.004 0.000 1.133 225 S CA -0.537 57.562 58.200 -0.169 0.000 0.876 225 S CB 1.497 64.497 63.200 -0.334 0.000 1.105 225 S HN 0.261 nan 8.310 nan 0.000 0.470 226 S N 2.153 117.868 115.700 0.025 0.000 2.458 226 S HA 0.123 4.593 4.470 0.000 0.000 0.223 226 S C 0.763 175.503 174.600 0.234 0.000 1.019 226 S CA -0.019 58.262 58.200 0.135 0.000 0.937 226 S CB -0.445 62.781 63.200 0.042 0.000 0.788 226 S HN 0.795 nan 8.310 nan 0.000 0.511 227 N N 2.461 121.220 118.700 0.099 0.000 2.386 227 N HA -0.023 4.717 4.740 0.000 0.000 0.273 227 N C -2.206 173.085 175.510 -0.366 0.000 1.331 227 N CA -1.087 51.956 53.050 -0.012 0.000 0.891 227 N CB 0.902 39.469 38.487 0.134 0.000 1.139 227 N HN 0.008 nan 8.380 nan 0.000 0.487 228 P HA -0.170 nan 4.420 nan 0.000 0.219 228 P C 0.340 176.816 177.300 -1.374 0.000 1.146 228 P CA 1.126 63.139 63.100 -1.811 0.000 0.808 228 P CB 0.186 31.382 31.700 -0.839 0.000 0.779 229 E N -1.671 118.012 120.200 -0.862 0.000 2.160 229 E HA -0.213 4.137 4.350 0.000 0.000 0.195 229 E C 1.273 177.117 176.600 -1.261 0.000 0.991 229 E CA 1.142 56.853 56.400 -1.147 0.000 0.810 229 E CB -0.491 28.611 29.700 -0.997 0.000 0.742 229 E HN 0.457 nan 8.360 nan 0.000 0.466 230 Y N -0.656 119.309 120.300 -0.558 0.000 2.523 230 Y HA 0.011 4.561 4.550 0.000 0.000 0.279 230 Y C 0.483 176.410 175.900 0.045 0.000 1.139 230 Y CA -0.224 57.818 58.100 -0.097 0.000 1.296 230 Y CB 0.229 38.774 38.460 0.142 0.000 1.045 230 Y HN -0.122 nan 8.280 nan 0.000 0.538 231 F N 2.155 121.975 119.950 -0.217 0.000 2.578 231 F HA 0.006 4.533 4.527 0.000 0.000 0.381 231 F C 0.992 176.644 175.800 -0.248 0.000 1.069 231 F CA -0.364 57.527 58.000 -0.181 0.000 1.231 231 F CB -0.289 38.568 39.000 -0.238 0.000 1.086 231 F HN 0.279 nan 8.300 nan 0.000 0.564 232 D N 0.944 121.398 120.400 0.089 0.000 3.079 232 D HA -0.184 4.456 4.640 0.000 0.000 0.214 232 D C 1.639 177.669 176.300 -0.450 0.000 1.145 232 D CA 1.010 54.919 54.000 -0.153 0.000 0.958 232 D CB -1.249 39.416 40.800 -0.224 0.000 1.117 232 D HN 0.795 nan 8.370 nan 0.000 0.416 233 G N -0.047 108.684 108.800 -0.115 0.000 2.470 233 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 233 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 233 G C 0.599 175.571 174.900 0.121 0.000 1.121 233 G CA 0.768 45.868 45.100 -0.000 0.000 0.766 233 G HN 0.377 nan 8.290 nan 0.000 0.553 234 Y N -2.743 117.719 120.300 0.270 0.000 3.589 234 Y HA -0.153 4.397 4.550 0.000 0.000 0.218 234 Y C 0.554 176.632 175.900 0.297 0.000 1.234 234 Y CA -0.410 57.840 58.100 0.250 0.000 1.576 234 Y CB -2.489 36.106 38.460 0.226 0.000 1.487 234 Y HN 0.492 nan 8.280 nan 0.000 0.616 235 W N 1.833 123.300 121.300 0.278 0.000 2.774 235 W HA 0.413 5.073 4.660 0.000 0.000 0.353 235 W C 1.084 177.681 176.519 0.131 0.000 1.373 235 W CA 1.599 59.065 57.345 0.202 0.000 1.432 235 W CB 0.033 29.648 29.460 0.259 0.000 1.545 235 W HN 0.570 nan 8.180 nan 0.000 0.531 236 G N 3.957 112.779 108.800 0.038 0.000 2.234 236 G HA2 -0.355 3.605 3.960 0.000 0.000 0.153 236 G HA3 -0.355 3.605 3.960 0.000 0.000 0.153 236 G C 0.336 175.271 174.900 0.058 0.000 1.013 236 G CA -0.033 45.038 45.100 -0.048 0.000 0.712 236 G HN 0.576 nan 8.290 nan 0.000 0.491 237 Y N 2.388 122.691 120.300 0.005 0.000 2.333 237 Y HA 0.243 4.793 4.550 0.000 0.000 0.290 237 Y C 1.477 177.482 175.900 0.175 0.000 1.144 237 Y CA 2.185 60.362 58.100 0.127 0.000 1.228 237 Y CB 0.305 38.863 38.460 0.163 0.000 0.985 237 Y HN 0.672 nan 8.280 nan 0.000 0.542 238 S N -0.625 115.190 115.700 0.191 0.000 2.537 238 S HA 0.663 5.133 4.470 0.000 0.000 0.270 238 S C -1.118 173.447 174.600 -0.059 0.000 1.142 238 S CA -0.242 57.992 58.200 0.057 0.000 0.870 238 S CB 1.606 64.837 63.200 0.051 0.000 1.112 238 S HN 0.523 nan 8.310 nan 0.000 0.466 239 V N -1.552 118.319 119.914 -0.071 0.000 3.188 239 V HA 1.079 5.199 4.120 0.000 0.000 0.305 239 V C -0.480 175.579 176.094 -0.058 0.000 1.232 239 V CA -0.306 61.933 62.300 -0.102 0.000 1.043 239 V CB 0.962 32.709 31.823 -0.127 0.000 1.068 239 V HN 2.214 nan 8.190 nan 0.000 0.439 240 A N 1.459 124.255 122.820 -0.040 0.000 2.599 240 A HA 1.002 5.322 4.320 0.000 0.000 0.290 240 A C -0.785 176.822 177.584 0.039 0.000 1.101 240 A CA -0.114 51.922 52.037 -0.002 0.000 0.674 240 A CB 1.603 20.601 19.000 -0.003 0.000 1.277 240 A HN 2.539 nan 8.150 nan 0.000 0.419 241 V N -2.154 117.784 119.914 0.040 0.000 3.001 241 V HA 1.074 5.194 4.120 0.000 0.000 0.314 241 V C 0.114 176.197 176.094 -0.019 0.000 1.099 241 V CA 0.094 62.424 62.300 0.049 0.000 0.989 241 V CB 1.294 33.147 31.823 0.050 0.000 1.040 241 V HN 2.419 nan 8.190 nan 0.000 0.434 242 G N 0.941 109.733 108.800 -0.012 0.000 2.488 242 G HA2 0.548 4.508 3.960 0.000 0.000 0.301 242 G HA3 0.548 4.508 3.960 0.000 0.000 0.301 242 G C -1.941 172.883 174.900 -0.126 0.000 1.339 242 G CA -0.485 44.462 45.100 -0.255 0.000 0.803 242 G HN 1.028 nan 8.290 nan 0.000 0.482 243 E N -0.446 119.592 120.200 -0.269 0.000 2.113 243 E HA 0.696 5.046 4.350 0.000 0.000 0.273 243 E C -1.044 175.373 176.600 -0.305 0.000 0.924 243 E CA -0.715 55.636 56.400 -0.082 0.000 0.764 243 E CB 0.781 30.512 29.700 0.052 0.000 1.104 243 E HN 0.253 nan 8.360 nan 0.000 0.406 244 F N 2.344 122.314 119.950 0.035 0.000 2.880 244 F HA 0.191 4.718 4.527 0.000 0.000 0.328 244 F C 0.457 176.294 175.800 0.061 0.000 1.146 244 F CA -0.312 57.727 58.000 0.065 0.000 1.135 244 F CB 0.981 40.024 39.000 0.070 0.000 1.151 244 F HN 0.456 nan 8.300 nan 0.000 0.523 245 D N -1.046 119.445 120.400 0.153 0.000 2.563 245 D HA 0.181 4.821 4.640 0.000 0.000 0.237 245 D C 1.176 177.511 176.300 0.058 0.000 1.282 245 D CA 0.152 54.215 54.000 0.104 0.000 0.816 245 D CB 0.033 40.870 40.800 0.062 0.000 1.066 245 D HN 0.136 nan 8.370 nan 0.000 0.501 246 G N 1.281 110.104 108.800 0.038 0.000 2.372 246 G HA2 -0.202 3.758 3.960 0.000 0.000 0.297 246 G HA3 -0.202 3.758 3.960 0.000 0.000 0.297 246 G C -0.584 174.320 174.900 0.007 0.000 1.005 246 G CA 0.515 45.622 45.100 0.012 0.000 1.173 246 G HN 0.574 nan 8.290 nan 0.000 0.511 247 D N -0.339 120.060 120.400 -0.001 0.000 2.333 247 D HA 0.161 4.801 4.640 0.000 0.000 0.225 247 D C 1.414 177.702 176.300 -0.020 0.000 1.345 247 D CA -0.693 53.302 54.000 -0.008 0.000 0.971 247 D CB 0.173 40.970 40.800 -0.006 0.000 1.451 247 D HN 0.052 nan 8.370 nan 0.000 0.561 248 L N 2.394 123.606 121.223 -0.019 0.000 2.265 248 L HA -0.067 4.273 4.340 0.000 0.000 0.215 248 L C 1.485 178.337 176.870 -0.030 0.000 1.117 248 L CA 0.842 55.669 54.840 -0.022 0.000 0.782 248 L CB -0.282 41.766 42.059 -0.017 0.000 0.914 248 L HN 0.302 nan 8.230 nan 0.000 0.441 249 N N -0.758 117.924 118.700 -0.029 0.000 2.512 249 N HA -0.072 4.668 4.740 0.000 0.000 0.183 249 N C 0.514 175.987 175.510 -0.061 0.000 1.073 249 N CA 0.862 53.891 53.050 -0.035 0.000 0.911 249 N CB 0.140 38.614 38.487 -0.023 0.000 0.964 249 N HN 0.362 nan 8.380 nan 0.000 0.447 250 T N -2.764 111.745 114.554 -0.075 0.000 2.876 250 T HA 0.445 4.795 4.350 0.000 0.000 0.289 250 T C -0.362 174.251 174.700 -0.146 0.000 1.014 250 T CA -0.875 61.149 62.100 -0.127 0.000 0.986 250 T CB 2.127 70.918 68.868 -0.128 0.000 1.021 250 T HN -0.268 nan 8.240 nan 0.000 0.458 251 T N 3.293 117.710 114.554 -0.228 0.000 2.925 251 T HA 0.608 4.958 4.350 0.000 0.000 0.285 251 T C -0.653 173.799 174.700 -0.414 0.000 1.021 251 T CA -0.899 61.041 62.100 -0.266 0.000 1.042 251 T CB 1.231 69.933 68.868 -0.277 0.000 1.037 251 T HN 0.771 nan 8.240 nan 0.000 0.481 252 E N 1.556 121.572 120.200 -0.306 0.000 2.238 252 E HA 0.372 4.722 4.350 0.000 0.000 0.267 252 E C -1.382 175.054 176.600 -0.273 0.000 0.887 252 E CA -0.889 55.325 56.400 -0.310 0.000 0.769 252 E CB 1.199 30.885 29.700 -0.024 0.000 1.187 252 E HN 0.517 nan 8.360 nan 0.000 0.416 253 Y N -0.081 120.191 120.300 -0.047 0.000 2.334 253 Y HA 0.385 4.935 4.550 0.000 0.000 0.328 253 Y C 0.283 176.105 175.900 -0.128 0.000 1.130 253 Y CA -1.091 56.970 58.100 -0.065 0.000 1.163 253 Y CB 1.573 40.018 38.460 -0.025 0.000 1.207 253 Y HN 0.165 nan 8.280 nan 0.000 0.471 254 V N 4.515 124.436 119.914 0.012 0.000 2.350 254 V HA 0.447 4.567 4.120 0.000 0.000 0.285 254 V C -0.684 175.298 176.094 -0.187 0.000 1.014 254 V CA -0.790 61.427 62.300 -0.138 0.000 0.831 254 V CB 1.186 32.925 31.823 -0.140 0.000 1.000 254 V HN 0.550 nan 8.190 nan 0.000 0.433 255 V N 3.526 123.257 119.914 -0.305 0.000 2.495 255 V HA 0.751 4.871 4.120 0.000 0.000 0.298 255 V C 0.686 176.522 176.094 -0.430 0.000 1.031 255 V CA -0.513 61.489 62.300 -0.497 0.000 0.871 255 V CB 1.977 33.153 31.823 -1.078 0.000 0.988 255 V HN 0.863 nan 8.190 nan 0.000 0.432 256 G N 2.562 111.177 108.800 -0.309 0.000 2.322 256 G HA2 0.590 4.550 3.960 0.000 0.000 0.309 256 G HA3 0.590 4.550 3.960 0.000 0.000 0.309 256 G C -0.097 174.731 174.900 -0.120 0.000 1.121 256 G CA -0.158 44.825 45.100 -0.196 0.000 0.886 256 G HN 1.135 nan 8.290 nan 0.000 0.447 257 A N 5.273 128.055 122.820 -0.064 0.000 3.047 257 A HA 0.614 4.934 4.320 0.000 0.000 0.337 257 A C -0.875 176.733 177.584 0.041 0.000 1.143 257 A CA -1.268 50.826 52.037 0.095 0.000 0.905 257 A CB 0.959 20.099 19.000 0.233 0.000 1.088 257 A HN 0.492 nan 8.150 nan 0.000 0.488 258 P HA -0.189 nan 4.420 nan 0.000 0.219 258 P C 0.876 177.918 177.300 -0.431 0.000 1.144 258 P CA 2.125 64.985 63.100 -0.400 0.000 0.806 258 P CB -0.056 31.084 31.700 -0.934 0.000 0.771 259 T N -7.718 106.689 114.554 -0.245 0.000 3.231 259 T HA 0.153 4.503 4.350 0.000 0.000 0.292 259 T C -0.010 174.637 174.700 -0.089 0.000 1.001 259 T CA -0.838 61.136 62.100 -0.210 0.000 0.920 259 T CB -0.913 67.752 68.868 -0.338 0.000 1.140 259 T HN -0.023 nan 8.240 nan 0.000 0.525 260 W N 2.307 123.499 121.300 -0.179 0.000 2.160 260 W HA 0.373 5.033 4.660 0.000 0.000 0.352 260 W C 0.913 177.313 176.519 -0.197 0.000 1.288 260 W CA 1.245 58.471 57.345 -0.199 0.000 1.279 260 W CB 0.306 29.672 29.460 -0.156 0.000 1.181 260 W HN 0.314 nan 8.180 nan 0.000 0.593 261 S N 5.376 120.470 115.700 -1.010 0.000 3.405 261 S HA -0.248 4.222 4.470 0.000 0.000 0.373 261 S C -0.215 174.316 174.600 -0.116 0.000 0.939 261 S CA 0.950 58.652 58.200 -0.830 0.000 1.295 261 S CB -1.530 61.136 63.200 -0.889 0.000 0.919 261 S HN 0.825 nan 8.310 nan 0.000 0.535 262 W N -0.116 121.008 121.300 -0.293 0.000 6.010 262 W HA -0.311 4.349 4.660 0.000 0.000 0.428 262 W C 1.205 177.660 176.519 -0.107 0.000 1.718 262 W CA 1.372 58.614 57.345 -0.172 0.000 1.002 262 W CB -3.054 26.310 29.460 -0.160 0.000 2.937 262 W HN 1.566 nan 8.180 nan 0.000 1.351 263 T N -3.742 110.821 114.554 0.015 0.000 6.478 263 T HA -0.369 3.981 4.350 0.000 0.000 0.314 263 T C 1.020 175.765 174.700 0.075 0.000 1.477 263 T CA 1.247 63.369 62.100 0.036 0.000 2.503 263 T CB -1.451 67.464 68.868 0.078 0.000 2.322 263 T HN 0.503 nan 8.240 nan 0.000 1.095 264 L N 1.413 122.692 121.223 0.093 0.000 2.217 264 L HA 0.315 4.655 4.340 0.000 0.000 0.211 264 L C 1.502 178.447 176.870 0.125 0.000 1.107 264 L CA 2.309 57.216 54.840 0.111 0.000 0.783 264 L CB -1.620 40.515 42.059 0.128 0.000 0.919 264 L HN 1.270 nan 8.230 nan 0.000 0.442 265 G N -0.144 108.760 108.800 0.174 0.000 2.731 265 G HA2 0.106 4.066 3.960 0.000 0.000 0.686 265 G HA3 0.106 4.066 3.960 0.000 0.000 0.686 265 G C -0.582 174.467 174.900 0.248 0.000 1.395 265 G CA -0.143 45.080 45.100 0.205 0.000 0.870 265 G HN 1.066 nan 8.290 nan 0.000 0.591 266 A N -0.400 122.563 122.820 0.239 0.000 2.597 266 A HA 0.920 5.240 4.320 0.000 0.000 0.292 266 A C -0.879 176.715 177.584 0.017 0.000 1.057 266 A CA 0.182 52.240 52.037 0.034 0.000 0.674 266 A CB 1.744 20.384 19.000 -0.601 0.000 1.278 266 A HN 2.190 nan 8.150 nan 0.000 0.416 267 V N 1.191 121.091 119.914 -0.022 0.000 2.709 267 V HA 0.577 4.697 4.120 0.000 0.000 0.308 267 V C -0.541 175.432 176.094 -0.202 0.000 1.062 267 V CA -0.403 61.800 62.300 -0.161 0.000 0.901 267 V CB 1.894 33.580 31.823 -0.227 0.000 1.003 267 V HN 0.955 nan 8.190 nan 0.000 0.425 268 E N 4.321 124.404 120.200 -0.196 0.000 2.312 268 E HA 0.606 4.956 4.350 0.000 0.000 0.267 268 E C -1.495 175.021 176.600 -0.140 0.000 0.894 268 E CA -0.942 55.386 56.400 -0.119 0.000 0.773 268 E CB 2.821 32.555 29.700 0.057 0.000 1.241 268 E HN 0.334 nan 8.360 nan 0.000 0.432 269 I N 2.942 123.431 120.570 -0.134 0.000 2.362 269 I HA 0.326 4.496 4.170 0.000 0.000 0.289 269 I C -0.708 175.360 176.117 -0.081 0.000 0.994 269 I CA -0.644 60.536 61.300 -0.199 0.000 1.158 269 I CB 0.657 38.462 38.000 -0.325 0.000 1.315 269 I HN 0.331 nan 8.210 nan 0.000 0.451 270 L N 5.005 126.244 121.223 0.026 0.000 2.319 270 L HA 0.483 4.823 4.340 0.000 0.000 0.267 270 L C 0.021 176.905 176.870 0.024 0.000 1.011 270 L CA -0.650 54.265 54.840 0.126 0.000 0.818 270 L CB 1.875 44.161 42.059 0.379 0.000 1.316 270 L HN 0.545 nan 8.230 nan 0.000 0.432 271 D N -0.706 119.698 120.400 0.007 0.000 2.478 271 D HA 0.130 4.770 4.640 0.000 0.000 0.269 271 D C 1.064 177.217 176.300 -0.246 0.000 1.232 271 D CA -0.057 53.866 54.000 -0.128 0.000 1.059 271 D CB 0.467 41.230 40.800 -0.062 0.000 1.104 271 D HN 0.486 nan 8.370 nan 0.000 0.566 272 S N -1.293 114.139 115.700 -0.447 0.000 2.400 272 S HA -0.246 4.224 4.470 0.000 0.000 0.232 272 S C 1.325 175.626 174.600 -0.498 0.000 1.025 272 S CA 0.764 58.626 58.200 -0.564 0.000 0.993 272 S CB -0.881 61.916 63.200 -0.673 0.000 0.808 272 S HN 0.530 nan 8.310 nan 0.000 0.478 273 Y N 0.700 120.945 120.300 -0.092 0.000 2.470 273 Y HA 0.350 4.900 4.550 0.000 0.000 0.302 273 Y C -0.135 175.920 175.900 0.259 0.000 1.194 273 Y CA -1.644 56.489 58.100 0.054 0.000 1.271 273 Y CB -1.561 36.959 38.460 0.101 0.000 1.092 273 Y HN 0.179 nan 8.280 nan 0.000 0.513 274 Y N -1.462 119.083 120.300 0.408 0.000 3.825 274 Y HA -0.291 4.259 4.550 0.000 0.000 0.221 274 Y C 0.075 176.191 175.900 0.360 0.000 1.195 274 Y CA -0.134 58.221 58.100 0.424 0.000 1.699 274 Y CB -2.237 36.486 38.460 0.439 0.000 1.531 274 Y HN 0.176 nan 8.280 nan 0.000 0.640 275 Q N 0.750 120.758 119.800 0.348 0.000 2.274 275 Q HA 0.339 4.679 4.340 0.000 0.000 0.256 275 Q C 0.522 176.619 176.000 0.161 0.000 0.927 275 Q CA -0.550 55.387 55.803 0.224 0.000 0.939 275 Q CB 0.975 29.814 28.738 0.167 0.000 1.201 275 Q HN 0.343 nan 8.270 nan 0.000 0.426 276 R N 2.066 122.651 120.500 0.142 0.000 2.486 276 R HA -0.070 4.270 4.340 0.000 0.000 0.303 276 R C 0.747 177.036 176.300 -0.018 0.000 0.958 276 R CA -0.002 56.152 56.100 0.090 0.000 1.077 276 R CB 0.402 30.763 30.300 0.102 0.000 0.921 276 R HN 0.392 nan 8.270 nan 0.000 0.406 277 L N 2.862 124.004 121.223 -0.135 0.000 2.388 277 L HA 0.163 4.503 4.340 0.000 0.000 0.209 277 L C 0.177 176.613 176.870 -0.724 0.000 1.061 277 L CA 1.284 55.890 54.840 -0.390 0.000 0.834 277 L CB -0.010 41.786 42.059 -0.437 0.000 1.029 277 L HN 0.579 nan 8.230 nan 0.000 0.473 278 H N -1.226 117.828 119.070 -0.027 0.000 3.037 278 H HA 0.510 5.066 4.556 0.000 0.000 0.355 278 H C -0.985 174.284 175.328 -0.098 0.000 1.263 278 H CA -0.788 55.222 56.048 -0.063 0.000 1.129 278 H CB 1.737 31.429 29.762 -0.116 0.000 1.861 278 H HN -0.154 nan 8.280 nan 0.000 0.546 279 R N 2.281 122.790 120.500 0.015 0.000 2.518 279 R HA 0.289 4.629 4.340 0.000 0.000 0.296 279 R C -1.580 174.631 176.300 -0.149 0.000 1.080 279 R CA -0.739 55.294 56.100 -0.112 0.000 0.922 279 R CB 0.758 30.968 30.300 -0.151 0.000 1.184 279 R HN 0.242 nan 8.270 nan 0.000 0.445 280 L N 5.564 126.662 121.223 -0.207 0.000 2.257 280 L HA 0.474 4.814 4.340 0.000 0.000 0.290 280 L C 0.575 177.326 176.870 -0.199 0.000 1.044 280 L CA -0.247 54.461 54.840 -0.220 0.000 0.810 280 L CB 0.779 42.587 42.059 -0.417 0.000 1.193 280 L HN 0.562 nan 8.230 nan 0.000 0.425 281 R N 1.541 121.898 120.500 -0.238 0.000 2.560 281 R HA 0.726 5.066 4.340 0.000 0.000 0.270 281 R C 0.206 176.075 176.300 -0.718 0.000 1.074 281 R CA -0.586 55.332 56.100 -0.303 0.000 1.140 281 R CB 0.834 31.079 30.300 -0.092 0.000 1.073 281 R HN 0.703 nan 8.270 nan 0.000 0.527 282 A N 0.870 123.196 122.820 -0.823 0.000 2.240 282 A HA 0.134 4.454 4.320 0.000 0.000 0.292 282 A C 0.758 178.109 177.584 -0.388 0.000 1.121 282 A CA -0.465 50.902 52.037 -1.117 0.000 0.851 282 A CB 0.398 18.955 19.000 -0.738 0.000 1.167 282 A HN 0.978 nan 8.150 nan 0.000 0.503 283 E N -1.329 118.772 120.200 -0.165 0.000 2.372 283 E HA 0.112 4.462 4.350 0.000 0.000 0.201 283 E C 0.434 177.122 176.600 0.146 0.000 0.938 283 E CA 0.045 56.480 56.400 0.059 0.000 0.944 283 E CB 0.247 30.058 29.700 0.187 0.000 0.937 283 E HN 0.584 nan 8.360 nan 0.000 0.495 284 Q N 1.212 121.137 119.800 0.208 0.000 2.292 284 Q HA 0.341 4.681 4.340 0.000 0.000 0.270 284 Q C -1.012 175.075 176.000 0.145 0.000 1.024 284 Q CA -0.574 55.333 55.803 0.172 0.000 0.768 284 Q CB 1.825 30.663 28.738 0.167 0.000 1.250 284 Q HN 0.105 nan 8.270 nan 0.000 0.447 285 M N 2.494 122.153 119.600 0.098 0.000 2.248 285 M HA 0.008 4.488 4.480 0.000 0.000 0.343 285 M C 0.980 177.354 176.300 0.122 0.000 1.243 285 M CA 1.603 56.963 55.300 0.101 0.000 1.025 285 M CB 0.396 33.041 32.600 0.075 0.000 1.759 285 M HN 1.009 nan 8.290 nan 0.000 0.452 286 A N 0.984 123.894 122.820 0.151 0.000 3.396 286 A HA -0.208 4.112 4.320 0.000 0.000 0.267 286 A C 1.520 179.264 177.584 0.266 0.000 1.139 286 A CA 1.382 53.540 52.037 0.201 0.000 1.115 286 A CB -2.518 16.572 19.000 0.150 0.000 1.133 286 A HN 1.036 nan 8.150 nan 0.000 0.920 287 S N -2.253 113.608 115.700 0.268 0.000 2.561 287 S HA 0.140 4.610 4.470 0.000 0.000 0.225 287 S C 0.696 175.555 174.600 0.431 0.000 0.977 287 S CA 1.153 59.560 58.200 0.345 0.000 0.926 287 S CB -0.503 62.956 63.200 0.432 0.000 0.769 287 S HN 1.676 nan 8.310 nan 0.000 0.533 288 Y N -0.036 120.391 120.300 0.212 0.000 3.389 288 Y HA -0.227 4.323 4.550 0.000 0.000 0.213 288 Y C -0.025 176.012 175.900 0.228 0.000 1.272 288 Y CA 0.077 58.285 58.100 0.179 0.000 1.444 288 Y CB -2.457 36.076 38.460 0.123 0.000 1.445 288 Y HN 0.591 nan 8.280 nan 0.000 0.583 289 F N 1.257 121.267 119.950 0.101 0.000 2.533 289 F HA 0.410 4.937 4.527 0.000 0.000 0.378 289 F C 1.194 176.986 175.800 -0.014 0.000 1.070 289 F CA 1.408 59.446 58.000 0.063 0.000 1.172 289 F CB 0.424 39.420 39.000 -0.006 0.000 1.085 289 F HN 0.372 nan 8.300 nan 0.000 0.552 290 G N 4.414 113.002 108.800 -0.354 0.000 2.175 290 G HA2 -0.296 3.664 3.960 0.000 0.000 0.182 290 G HA3 -0.296 3.664 3.960 0.000 0.000 0.182 290 G C 1.174 176.043 174.900 -0.051 0.000 1.003 290 G CA 0.157 45.086 45.100 -0.286 0.000 0.666 290 G HN 0.832 nan 8.290 nan 0.000 0.506 291 H N 0.840 119.890 119.070 -0.034 0.000 2.457 291 H HA 0.226 4.782 4.556 0.000 0.000 0.294 291 H C 0.512 175.916 175.328 0.126 0.000 1.064 291 H CA 2.050 58.176 56.048 0.129 0.000 1.330 291 H CB 0.298 30.224 29.762 0.273 0.000 1.395 291 H HN 0.371 nan 8.280 nan 0.000 0.541 292 S N -0.063 115.745 115.700 0.181 0.000 2.570 292 S HA 0.558 5.028 4.470 0.000 0.000 0.286 292 S C -0.899 173.680 174.600 -0.034 0.000 1.099 292 S CA -0.288 57.955 58.200 0.072 0.000 0.913 292 S CB 2.814 66.075 63.200 0.101 0.000 1.085 292 S HN 0.285 nan 8.310 nan 0.000 0.480 293 V N -1.566 118.321 119.914 -0.045 0.000 2.969 293 V HA 1.040 5.160 4.120 0.000 0.000 0.304 293 V C -0.881 175.198 176.094 -0.023 0.000 1.192 293 V CA -0.923 61.341 62.300 -0.061 0.000 0.962 293 V CB 1.076 32.841 31.823 -0.098 0.000 1.045 293 V HN 1.261 nan 8.190 nan 0.000 0.428 294 A N 2.617 125.442 122.820 0.007 0.000 2.515 294 A HA 0.947 5.267 4.320 0.000 0.000 0.298 294 A C -1.281 176.353 177.584 0.083 0.000 1.059 294 A CA -0.729 51.330 52.037 0.036 0.000 0.698 294 A CB 2.298 21.318 19.000 0.034 0.000 1.289 294 A HN 1.654 nan 8.150 nan 0.000 0.404 295 V N 1.278 121.245 119.914 0.089 0.000 2.444 295 V HA 0.841 4.961 4.120 0.000 0.000 0.294 295 V C -0.135 176.049 176.094 0.149 0.000 1.022 295 V CA -0.063 62.316 62.300 0.131 0.000 0.850 295 V CB 1.417 33.272 31.823 0.054 0.000 0.992 295 V HN 1.157 nan 8.190 nan 0.000 0.426 296 T N 2.303 116.987 114.554 0.216 0.000 3.087 296 T HA 0.239 4.589 4.350 0.000 0.000 0.351 296 T C -1.835 172.959 174.700 0.156 0.000 1.520 296 T CA -0.564 61.660 62.100 0.207 0.000 1.111 296 T CB 1.635 70.580 68.868 0.128 0.000 1.353 296 T HN 0.728 nan 8.240 nan 0.000 0.481 297 D N 3.237 123.680 120.400 0.073 0.000 2.374 297 D HA 0.239 4.879 4.640 0.000 0.000 0.240 297 D C 1.597 177.928 176.300 0.052 0.000 1.229 297 D CA -0.225 53.776 54.000 0.001 0.000 0.895 297 D CB 0.677 41.404 40.800 -0.122 0.000 1.046 297 D HN 0.425 nan 8.370 nan 0.000 0.498 298 V N 1.681 121.639 119.914 0.074 0.000 3.541 298 V HA 0.098 4.218 4.120 0.000 0.000 0.267 298 V C 0.845 177.004 176.094 0.109 0.000 1.213 298 V CA 0.554 62.908 62.300 0.090 0.000 1.149 298 V CB -0.643 31.221 31.823 0.068 0.000 0.822 298 V HN 0.525 nan 8.190 nan 0.000 0.462 299 N N 0.363 119.130 118.700 0.112 0.000 2.351 299 N HA 0.254 4.994 4.740 0.000 0.000 0.254 299 N C 1.286 176.978 175.510 0.303 0.000 1.241 299 N CA -0.017 53.114 53.050 0.135 0.000 0.883 299 N CB 0.197 38.696 38.487 0.021 0.000 1.202 299 N HN 0.579 nan 8.380 nan 0.000 0.512 300 G N 1.795 110.763 108.800 0.280 0.000 2.280 300 G HA2 -0.393 3.567 3.960 0.000 0.000 0.282 300 G HA3 -0.393 3.567 3.960 0.000 0.000 0.282 300 G C 0.558 175.487 174.900 0.049 0.000 1.000 300 G CA 1.018 46.187 45.100 0.115 0.000 0.751 300 G HN 0.666 nan 8.290 nan 0.000 0.515 301 D N -0.490 119.935 120.400 0.042 0.000 2.363 301 D HA 0.275 4.915 4.640 0.000 0.000 0.220 301 D C 1.781 178.055 176.300 -0.044 0.000 0.994 301 D CA 0.766 54.767 54.000 0.003 0.000 0.890 301 D CB -0.762 40.041 40.800 0.004 0.000 0.906 301 D HN 1.530 nan 8.370 nan 0.000 0.530 302 G N 0.316 109.070 108.800 -0.076 0.000 2.137 302 G HA2 -0.288 3.672 3.960 0.000 0.000 0.237 302 G HA3 -0.288 3.672 3.960 0.000 0.000 0.237 302 G C -0.019 174.777 174.900 -0.172 0.000 1.002 302 G CA -0.102 44.924 45.100 -0.122 0.000 0.702 302 G HN 0.473 nan 8.290 nan 0.000 0.515 303 R N -0.123 120.272 120.500 -0.176 0.000 2.538 303 R HA 0.324 4.664 4.340 0.000 0.000 0.292 303 R C -0.333 175.833 176.300 -0.224 0.000 1.008 303 R CA -1.031 54.947 56.100 -0.203 0.000 0.896 303 R CB 1.109 31.343 30.300 -0.110 0.000 1.187 303 R HN 0.347 nan 8.270 nan 0.000 0.440 304 H N 1.930 120.840 119.070 -0.267 0.000 3.064 304 H HA -0.002 4.554 4.556 0.000 0.000 0.329 304 H C -0.383 174.848 175.328 -0.162 0.000 1.020 304 H CA 0.951 56.815 56.048 -0.305 0.000 1.402 304 H CB 0.610 29.984 29.762 -0.648 0.000 1.379 304 H HN 0.447 nan 8.280 nan 0.000 0.594 305 D N 2.617 123.108 120.400 0.152 0.000 2.350 305 D HA 0.155 4.795 4.640 0.000 0.000 0.245 305 D C -0.013 176.472 176.300 0.308 0.000 1.036 305 D CA -0.750 53.382 54.000 0.220 0.000 0.848 305 D CB 2.687 43.572 40.800 0.141 0.000 1.307 305 D HN 0.194 nan 8.370 nan 0.000 0.469 306 L N 1.818 123.264 121.223 0.371 0.000 2.325 306 L HA 0.485 4.825 4.340 0.000 0.000 0.279 306 L C -1.398 175.643 176.870 0.284 0.000 1.054 306 L CA -0.282 54.751 54.840 0.320 0.000 0.804 306 L CB 0.945 43.149 42.059 0.242 0.000 1.200 306 L HN 0.292 nan 8.230 nan 0.000 0.436 307 L N 5.288 126.624 121.223 0.188 0.000 2.385 307 L HA 0.689 5.029 4.340 0.000 0.000 0.273 307 L C -1.080 175.843 176.870 0.089 0.000 0.990 307 L CA -0.538 54.392 54.840 0.149 0.000 0.821 307 L CB 2.180 44.285 42.059 0.077 0.000 1.279 307 L HN 0.363 nan 8.230 nan 0.000 0.412 308 V N 1.602 121.586 119.914 0.117 0.000 2.735 308 V HA 0.776 4.896 4.120 0.000 0.000 0.310 308 V C 0.229 176.328 176.094 0.009 0.000 1.061 308 V CA -0.612 61.650 62.300 -0.063 0.000 0.913 308 V CB 1.928 33.548 31.823 -0.339 0.000 1.005 308 V HN 0.799 nan 8.190 nan 0.000 0.428 309 G N 1.916 110.678 108.800 -0.063 0.000 2.416 309 G HA2 0.674 4.634 3.960 0.000 0.000 0.329 309 G HA3 0.674 4.634 3.960 0.000 0.000 0.329 309 G C -0.457 174.503 174.900 0.099 0.000 1.173 309 G CA -0.267 44.855 45.100 0.036 0.000 0.929 309 G HN 1.193 nan 8.290 nan 0.000 0.475 310 A N 3.794 126.759 122.820 0.242 0.000 3.317 310 A HA 0.631 4.951 4.320 0.000 0.000 0.307 310 A C -1.194 176.574 177.584 0.306 0.000 1.003 310 A CA -1.058 51.190 52.037 0.353 0.000 0.882 310 A CB 1.157 20.520 19.000 0.604 0.000 1.136 310 A HN 0.444 nan 8.150 nan 0.000 0.488 311 P HA -0.172 nan 4.420 nan 0.000 0.219 311 P C 0.602 178.018 177.300 0.192 0.000 1.144 311 P CA 1.084 64.250 63.100 0.111 0.000 0.806 311 P CB 0.306 31.934 31.700 -0.121 0.000 0.771 312 L N -2.755 118.609 121.223 0.234 0.000 2.769 312 L HA 0.256 4.596 4.340 0.000 0.000 0.240 312 L C 0.675 177.704 176.870 0.265 0.000 1.163 312 L CA -1.227 53.747 54.840 0.224 0.000 0.962 312 L CB -1.469 40.699 42.059 0.182 0.000 1.258 312 L HN -0.094 nan 8.230 nan 0.000 0.513 313 Y N 1.218 121.647 120.300 0.215 0.000 2.717 313 Y HA 0.088 4.638 4.550 0.000 0.000 0.330 313 Y C 0.415 176.410 175.900 0.159 0.000 1.217 313 Y CA 0.344 58.567 58.100 0.205 0.000 1.506 313 Y CB 0.309 38.909 38.460 0.232 0.000 1.268 313 Y HN 0.043 nan 8.280 nan 0.000 0.561 314 M N 6.784 126.068 119.600 -0.527 0.000 2.113 314 M HA 0.174 4.654 4.480 0.000 0.000 0.352 314 M C -0.241 175.701 176.300 -0.596 0.000 1.170 314 M CA -0.181 54.902 55.300 -0.362 0.000 1.053 314 M CB 1.021 33.501 32.600 -0.200 0.000 1.601 314 M HN 0.694 nan 8.290 nan 0.000 0.459 315 E N 1.698 121.809 120.200 -0.148 0.000 2.343 315 E HA 0.197 4.547 4.350 0.000 0.000 0.269 315 E C -0.747 175.856 176.600 0.004 0.000 1.047 315 E CA -0.278 56.155 56.400 0.054 0.000 0.874 315 E CB 1.081 30.874 29.700 0.155 0.000 1.033 315 E HN 0.517 nan 8.360 nan 0.000 0.409 316 S N 3.122 118.850 115.700 0.047 0.000 2.701 316 S HA 0.186 4.656 4.470 0.000 0.000 0.317 316 S C -0.176 174.437 174.600 0.021 0.000 1.149 316 S CA -0.405 57.809 58.200 0.024 0.000 1.052 316 S CB 0.026 63.249 63.200 0.038 0.000 1.257 316 S HN 0.343 nan 8.310 nan 0.000 0.532 317 R N 1.951 122.455 120.500 0.008 0.000 2.577 317 R HA 0.591 4.931 4.340 0.000 0.000 0.269 317 R C 0.457 176.758 176.300 0.002 0.000 1.084 317 R CA -0.309 55.793 56.100 0.003 0.000 1.163 317 R CB 0.249 30.546 30.300 -0.005 0.000 1.100 317 R HN 0.605 nan 8.270 nan 0.000 0.547 318 A N 1.078 123.899 122.820 0.000 0.000 2.445 318 A HA 0.233 4.553 4.320 0.000 0.000 0.242 318 A C -0.066 177.518 177.584 -0.001 0.000 1.075 318 A CA 0.751 52.788 52.037 0.000 0.000 0.777 318 A CB -0.203 18.796 19.000 -0.001 0.000 1.013 318 A HN 0.851 nan 8.150 nan 0.000 0.493 319 D N -0.493 119.907 120.400 -0.000 0.000 3.062 319 D HA -0.135 4.505 4.640 0.000 0.000 0.216 319 D C 0.409 176.709 176.300 -0.000 0.000 1.097 319 D CA 0.918 54.917 54.000 -0.001 0.000 0.858 319 D CB -0.748 40.051 40.800 -0.002 0.000 1.092 319 D HN 0.729 nan 8.370 nan 0.000 0.438 320 R N -2.170 118.330 120.500 0.001 0.000 3.875 320 R HA -0.229 4.111 4.340 0.000 0.000 0.321 320 R C 0.154 176.453 176.300 -0.001 0.000 1.196 320 R CA 1.846 57.946 56.100 0.000 0.000 0.868 320 R CB -2.320 27.980 30.300 0.001 0.000 1.333 320 R HN 0.754 nan 8.270 nan 0.000 0.522 321 K N -0.240 120.159 120.400 -0.002 0.000 2.238 321 K HA 0.748 5.068 4.320 0.000 0.000 0.239 321 K C -0.170 176.425 176.600 -0.008 0.000 0.987 321 K CA -0.952 55.332 56.287 -0.004 0.000 0.857 321 K CB 1.649 34.146 32.500 -0.004 0.000 1.154 321 K HN -0.009 nan 8.250 nan 0.000 0.439 322 L N 0.525 121.741 121.223 -0.011 0.000 2.341 322 L HA 0.753 5.093 4.340 0.000 0.000 0.267 322 L C -1.003 175.859 176.870 -0.014 0.000 1.009 322 L CA -1.191 53.635 54.840 -0.024 0.000 0.819 322 L CB 2.307 44.343 42.059 -0.039 0.000 1.323 322 L HN 0.960 nan 8.230 nan 0.000 0.425 323 A N 1.264 124.073 122.820 -0.018 0.000 2.402 323 A HA 0.385 4.705 4.320 0.000 0.000 0.291 323 A C -0.833 176.769 177.584 0.031 0.000 1.051 323 A CA -0.499 51.536 52.037 -0.003 0.000 0.716 323 A CB 1.351 20.337 19.000 -0.024 0.000 1.223 323 A HN 0.729 nan 8.150 nan 0.000 0.425 324 E N 1.895 122.152 120.200 0.095 0.000 2.265 324 E HA 0.314 4.664 4.350 0.000 0.000 0.272 324 E C 0.424 177.136 176.600 0.188 0.000 1.067 324 E CA 0.406 56.908 56.400 0.171 0.000 0.900 324 E CB 0.501 30.376 29.700 0.292 0.000 1.017 324 E HN 0.885 nan 8.360 nan 0.000 0.431 325 V N 1.064 121.100 119.914 0.203 0.000 3.309 325 V HA 0.420 4.540 4.120 0.000 0.000 0.268 325 V C 0.565 176.833 176.094 0.289 0.000 1.631 325 V CA 0.278 62.700 62.300 0.202 0.000 1.018 325 V CB -0.131 31.760 31.823 0.113 0.000 0.841 325 V HN 0.853 nan 8.190 nan 0.000 0.418 326 G N 1.183 110.194 108.800 0.351 0.000 2.722 326 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 326 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 326 G C -0.642 174.522 174.900 0.441 0.000 1.282 326 G CA 0.018 45.366 45.100 0.414 0.000 0.817 326 G HN 1.027 nan 8.290 nan 0.000 0.605 327 R N -0.345 120.365 120.500 0.350 0.000 2.808 327 R HA 0.803 5.143 4.340 0.000 0.000 0.272 327 R C -1.210 175.147 176.300 0.095 0.000 0.995 327 R CA -0.880 55.292 56.100 0.120 0.000 0.917 327 R CB 2.185 32.218 30.300 -0.444 0.000 1.217 327 R HN 0.835 nan 8.270 nan 0.000 0.471 328 V N 2.770 122.669 119.914 -0.025 0.000 2.680 328 V HA 0.529 4.649 4.120 0.000 0.000 0.309 328 V C -1.432 174.532 176.094 -0.217 0.000 1.052 328 V CA -0.599 61.678 62.300 -0.038 0.000 0.908 328 V CB 1.843 33.617 31.823 -0.082 0.000 1.001 328 V HN 0.644 nan 8.190 nan 0.000 0.431 329 Y N 3.937 124.231 120.300 -0.009 0.000 2.429 329 Y HA 0.734 5.284 4.550 0.000 0.000 0.342 329 Y C -0.325 175.510 175.900 -0.108 0.000 1.004 329 Y CA -1.081 56.981 58.100 -0.064 0.000 1.075 329 Y CB 1.805 40.332 38.460 0.113 0.000 1.214 329 Y HN 0.473 nan 8.280 nan 0.000 0.455 330 L N 3.637 124.773 121.223 -0.145 0.000 2.333 330 L HA 0.652 4.992 4.340 0.000 0.000 0.280 330 L C -1.931 174.772 176.870 -0.279 0.000 1.004 330 L CA -0.764 54.015 54.840 -0.102 0.000 0.820 330 L CB 0.381 42.384 42.059 -0.093 0.000 1.247 330 L HN 0.437 nan 8.230 nan 0.000 0.416 331 F N 5.658 125.665 119.950 0.094 0.000 2.449 331 F HA 0.519 5.046 4.527 0.000 0.000 0.342 331 F C -0.401 175.456 175.800 0.095 0.000 1.127 331 F CA -0.549 57.505 58.000 0.090 0.000 0.975 331 F CB 1.488 40.540 39.000 0.086 0.000 1.146 331 F HN 0.205 nan 8.300 nan 0.000 0.444 332 L N 3.621 124.964 121.223 0.200 0.000 2.275 332 L HA 0.386 4.726 4.340 0.000 0.000 0.288 332 L C 0.066 177.023 176.870 0.145 0.000 1.046 332 L CA -0.663 54.262 54.840 0.142 0.000 0.805 332 L CB 1.450 43.550 42.059 0.068 0.000 1.193 332 L HN 0.611 nan 8.230 nan 0.000 0.426 333 Q N 4.550 124.438 119.800 0.146 0.000 2.304 333 Q HA 0.259 4.599 4.340 0.000 0.000 0.260 333 Q C -2.198 173.823 176.000 0.034 0.000 0.965 333 Q CA -1.496 54.379 55.803 0.121 0.000 0.898 333 Q CB 1.403 30.217 28.738 0.126 0.000 1.196 333 Q HN 0.306 nan 8.270 nan 0.000 0.402 334 P HA 0.067 nan 4.420 nan 0.000 0.291 334 P C -0.247 176.989 177.300 -0.106 0.000 1.287 334 P CA 0.014 63.060 63.100 -0.089 0.000 0.767 334 P CB 0.605 32.180 31.700 -0.208 0.000 1.290 335 R N -1.491 118.914 120.500 -0.158 0.000 2.412 335 R HA 0.291 4.631 4.340 0.000 0.000 0.212 335 R C 1.139 177.359 176.300 -0.134 0.000 0.878 335 R CA 0.302 56.336 56.100 -0.110 0.000 1.022 335 R CB -0.303 29.960 30.300 -0.062 0.000 1.265 335 R HN 0.551 nan 8.270 nan 0.000 0.620 336 G N 0.307 108.948 108.800 -0.266 0.000 2.570 336 G HA2 0.107 4.067 3.960 0.000 0.000 0.276 336 G HA3 0.107 4.067 3.960 0.000 0.000 0.276 336 G C -1.679 173.144 174.900 -0.128 0.000 1.346 336 G CA -0.831 44.161 45.100 -0.180 0.000 1.034 336 G HN -0.029 nan 8.290 nan 0.000 0.512 337 P HA 0.018 nan 4.420 nan 0.000 0.236 337 P C 0.258 177.695 177.300 0.228 0.000 1.172 337 P CA 0.896 64.098 63.100 0.170 0.000 0.759 337 P CB -0.145 31.668 31.700 0.187 0.000 0.843 338 H N -1.413 117.693 119.070 0.060 0.000 3.330 338 H HA 0.769 5.325 4.556 0.000 0.000 0.229 338 H C 0.077 175.453 175.328 0.080 0.000 1.635 338 H CA -1.183 54.907 56.048 0.071 0.000 1.676 338 H CB 0.013 29.807 29.762 0.052 0.000 1.440 338 H HN -0.186 nan 8.280 nan 0.000 0.967 339 A N -0.061 122.861 122.820 0.170 0.000 2.437 339 A HA 0.496 4.816 4.320 0.000 0.000 0.288 339 A C -0.811 176.696 177.584 -0.129 0.000 1.201 339 A CA -0.796 51.221 52.037 -0.034 0.000 0.795 339 A CB 0.734 19.690 19.000 -0.072 0.000 1.359 339 A HN 0.321 nan 8.150 nan 0.000 0.435 340 L N 0.652 121.659 121.223 -0.360 0.000 2.506 340 L HA 0.383 4.723 4.340 0.000 0.000 0.281 340 L C 1.235 178.061 176.870 -0.074 0.000 1.228 340 L CA 1.861 56.605 54.840 -0.159 0.000 0.850 340 L CB 0.101 42.038 42.059 -0.204 0.000 1.110 340 L HN 0.978 nan 8.230 nan 0.000 0.496 341 G N 0.551 109.405 108.800 0.090 0.000 3.364 341 G HA2 0.692 4.652 3.960 0.000 0.000 0.191 341 G HA3 0.692 4.652 3.960 0.000 0.000 0.191 341 G C -0.760 174.274 174.900 0.224 0.000 1.352 341 G CA 0.198 45.365 45.100 0.112 0.000 0.758 341 G HN 0.852 nan 8.290 nan 0.000 0.730 342 A N 0.758 123.684 122.820 0.177 0.000 2.271 342 A HA 0.742 5.062 4.320 0.000 0.000 0.288 342 A C -2.174 175.445 177.584 0.059 0.000 1.094 342 A CA -1.061 51.083 52.037 0.177 0.000 0.828 342 A CB 0.082 19.136 19.000 0.091 0.000 1.091 342 A HN 0.402 nan 8.150 nan 0.000 0.493 343 P HA 0.100 nan 4.420 nan 0.000 0.268 343 P C 0.133 177.289 177.300 -0.241 0.000 1.204 343 P CA 0.199 62.994 63.100 -0.509 0.000 0.768 343 P CB 1.057 32.538 31.700 -0.366 0.000 0.842 344 S N 1.505 117.061 115.700 -0.241 0.000 2.501 344 S HA 0.119 4.589 4.470 0.000 0.000 0.220 344 S C 0.674 175.203 174.600 -0.119 0.000 0.997 344 S CA 0.256 58.383 58.200 -0.122 0.000 0.919 344 S CB -0.374 62.779 63.200 -0.078 0.000 0.778 344 S HN 0.530 nan 8.310 nan 0.000 0.523 345 L N 0.075 121.201 121.223 -0.162 0.000 2.612 345 L HA 0.545 4.885 4.340 0.000 0.000 0.256 345 L C -2.487 174.264 176.870 -0.198 0.000 0.949 345 L CA -0.615 54.137 54.840 -0.146 0.000 0.867 345 L CB 1.296 43.283 42.059 -0.120 0.000 1.417 345 L HN -0.117 nan 8.230 nan 0.000 0.414 346 L N 4.761 125.860 121.223 -0.206 0.000 2.388 346 L HA 0.551 4.891 4.340 0.000 0.000 0.267 346 L C -0.911 175.802 176.870 -0.261 0.000 0.995 346 L CA 0.007 54.666 54.840 -0.302 0.000 0.864 346 L CB 1.407 43.274 42.059 -0.320 0.000 1.216 346 L HN 0.503 nan 8.230 nan 0.000 0.430 347 L N 2.381 123.452 121.223 -0.253 0.000 2.281 347 L HA 0.602 4.942 4.340 0.000 0.000 0.285 347 L C 0.580 177.365 176.870 -0.141 0.000 1.074 347 L CA -0.101 54.623 54.840 -0.193 0.000 0.817 347 L CB 1.294 43.188 42.059 -0.275 0.000 1.168 347 L HN 0.579 nan 8.230 nan 0.000 0.434 348 T N 1.576 115.968 114.554 -0.269 0.000 2.876 348 T HA 0.598 4.948 4.350 0.000 0.000 0.289 348 T C 0.343 174.685 174.700 -0.596 0.000 1.014 348 T CA -0.400 61.505 62.100 -0.326 0.000 0.986 348 T CB 1.619 70.374 68.868 -0.188 0.000 1.021 348 T HN 0.685 nan 8.240 nan 0.000 0.458 349 G N 1.552 109.965 108.800 -0.646 0.000 2.720 349 G HA2 0.361 4.321 3.960 0.000 0.000 0.237 349 G HA3 0.361 4.321 3.960 0.000 0.000 0.237 349 G C 1.035 175.794 174.900 -0.236 0.000 1.239 349 G CA 0.341 45.109 45.100 -0.554 0.000 0.847 349 G HN 1.162 nan 8.290 nan 0.000 0.593 350 T N -2.676 111.787 114.554 -0.153 0.000 2.987 350 T HA 0.193 4.543 4.350 0.000 0.000 0.248 350 T C 0.865 175.552 174.700 -0.021 0.000 0.997 350 T CA 0.142 62.199 62.100 -0.073 0.000 1.013 350 T CB 0.161 68.990 68.868 -0.066 0.000 1.077 350 T HN 0.479 nan 8.240 nan 0.000 0.483 351 Q N 1.586 121.396 119.800 0.016 0.000 2.243 351 Q HA 0.568 4.908 4.340 0.000 0.000 0.252 351 Q C -0.679 175.345 176.000 0.039 0.000 0.909 351 Q CA -0.895 54.929 55.803 0.035 0.000 0.922 351 Q CB 1.149 29.936 28.738 0.080 0.000 1.215 351 Q HN 0.446 nan 8.270 nan 0.000 0.427 352 L N 5.348 126.547 121.223 -0.040 0.000 2.499 352 L HA 0.070 4.410 4.340 0.000 0.000 0.273 352 L C -0.784 176.062 176.870 -0.039 0.000 1.195 352 L CA 0.725 55.470 54.840 -0.159 0.000 0.882 352 L CB -0.187 41.627 42.059 -0.408 0.000 1.133 352 L HN 0.809 nan 8.230 nan 0.000 0.483 353 Y N 1.878 122.230 120.300 0.087 0.000 4.409 353 Y HA -0.212 4.338 4.550 0.000 0.000 0.228 353 Y C 1.608 177.601 175.900 0.156 0.000 1.108 353 Y CA 0.771 58.923 58.100 0.087 0.000 1.955 353 Y CB -2.294 36.189 38.460 0.040 0.000 1.615 353 Y HN 0.717 nan 8.280 nan 0.000 0.665 354 G N -0.380 108.615 108.800 0.325 0.000 2.650 354 G HA2 0.000 3.960 3.960 0.000 0.000 0.214 354 G HA3 0.000 3.960 3.960 0.000 0.000 0.214 354 G C 0.953 176.072 174.900 0.363 0.000 1.136 354 G CA 0.306 45.610 45.100 0.340 0.000 0.789 354 G HN 0.434 nan 8.290 nan 0.000 0.536 355 R N -1.447 119.249 120.500 0.325 0.000 3.416 355 R HA -0.204 4.136 4.340 0.000 0.000 0.263 355 R C -0.182 176.265 176.300 0.244 0.000 1.053 355 R CA 0.076 56.336 56.100 0.266 0.000 0.705 355 R CB -2.208 28.264 30.300 0.286 0.000 1.124 355 R HN 0.394 nan 8.270 nan 0.000 0.444 356 F N 0.614 120.648 119.950 0.139 0.000 2.578 356 F HA 0.283 4.810 4.527 0.000 0.000 0.376 356 F C 1.542 177.390 175.800 0.079 0.000 1.085 356 F CA 1.588 59.655 58.000 0.111 0.000 1.260 356 F CB 0.786 39.852 39.000 0.110 0.000 1.095 356 F HN 0.337 nan 8.300 nan 0.000 0.573 357 G N 2.942 111.377 108.800 -0.608 0.000 2.141 357 G HA2 -0.308 3.652 3.960 0.000 0.000 0.231 357 G HA3 -0.308 3.652 3.960 0.000 0.000 0.231 357 G C 0.860 175.649 174.900 -0.184 0.000 0.984 357 G CA 0.497 45.340 45.100 -0.429 0.000 0.660 357 G HN 1.287 nan 8.290 nan 0.000 0.525 358 S N -1.082 114.518 115.700 -0.167 0.000 2.603 358 S HA 0.682 5.152 4.470 0.000 0.000 0.220 358 S C 0.886 175.453 174.600 -0.055 0.000 0.967 358 S CA 1.203 59.300 58.200 -0.170 0.000 0.920 358 S CB 0.497 63.595 63.200 -0.169 0.000 0.773 358 S HN 2.097 nan 8.310 nan 0.000 0.529 359 A N 0.658 123.409 122.820 -0.117 0.000 2.513 359 A HA 0.720 5.040 4.320 0.000 0.000 0.296 359 A C -1.222 176.291 177.584 -0.118 0.000 1.052 359 A CA -0.759 51.203 52.037 -0.125 0.000 0.714 359 A CB 0.868 19.764 19.000 -0.172 0.000 1.279 359 A HN 0.390 nan 8.150 nan 0.000 0.397 360 I N 2.096 122.617 120.570 -0.081 0.000 2.517 360 I HA 0.520 4.690 4.170 0.000 0.000 0.280 360 I C 0.271 176.375 176.117 -0.021 0.000 1.061 360 I CA -0.353 60.912 61.300 -0.059 0.000 1.091 360 I CB 1.914 39.880 38.000 -0.056 0.000 1.205 360 I HN 0.771 nan 8.210 nan 0.000 0.459 361 A N 8.342 131.160 122.820 -0.004 0.000 2.260 361 A HA 0.759 5.079 4.320 0.000 0.000 0.314 361 A C -2.575 175.041 177.584 0.053 0.000 1.257 361 A CA -1.550 50.502 52.037 0.025 0.000 0.871 361 A CB 0.323 19.340 19.000 0.029 0.000 1.166 361 A HN 0.342 nan 8.150 nan 0.000 0.522 362 P HA 0.296 nan 4.420 nan 0.000 0.286 362 P C -0.391 176.955 177.300 0.077 0.000 1.321 362 P CA 0.086 63.230 63.100 0.074 0.000 0.790 362 P CB 0.586 32.333 31.700 0.079 0.000 0.897 363 L N 2.390 123.657 121.223 0.074 0.000 2.479 363 L HA 0.419 4.759 4.340 0.000 0.000 0.248 363 L C 1.963 178.863 176.870 0.051 0.000 1.205 363 L CA -0.405 54.474 54.840 0.065 0.000 0.817 363 L CB -0.246 41.852 42.059 0.065 0.000 1.162 363 L HN 0.344 nan 8.230 nan 0.000 0.486 364 G N -0.673 108.144 108.800 0.028 0.000 3.197 364 G HA2 -0.056 3.904 3.960 0.000 0.000 0.167 364 G HA3 -0.056 3.904 3.960 0.000 0.000 0.167 364 G C -0.526 174.388 174.900 0.024 0.000 1.914 364 G CA 0.150 45.258 45.100 0.012 0.000 0.956 364 G HN 0.628 nan 8.290 nan 0.000 0.480 365 D N 0.179 120.582 120.400 0.006 0.000 2.514 365 D HA 0.260 4.900 4.640 0.000 0.000 0.267 365 D C 1.707 178.034 176.300 0.044 0.000 1.165 365 D CA -0.367 53.644 54.000 0.019 0.000 0.958 365 D CB 0.364 41.152 40.800 -0.020 0.000 0.992 365 D HN 0.139 nan 8.370 nan 0.000 0.506 366 L N 1.551 122.819 121.223 0.074 0.000 2.064 366 L HA -0.244 4.096 4.340 0.000 0.000 0.216 366 L C 1.258 178.231 176.870 0.171 0.000 1.077 366 L CA 1.878 56.786 54.840 0.113 0.000 0.766 366 L CB 0.224 42.331 42.059 0.081 0.000 0.890 366 L HN 0.368 nan 8.230 nan 0.000 0.435 367 D N -2.207 118.272 120.400 0.131 0.000 2.369 367 D HA -0.047 4.593 4.640 0.000 0.000 0.211 367 D C 0.794 177.178 176.300 0.140 0.000 1.077 367 D CA -0.204 53.883 54.000 0.144 0.000 0.842 367 D CB 0.112 40.969 40.800 0.095 0.000 0.947 367 D HN 0.162 nan 8.370 nan 0.000 0.509 368 R N 0.319 120.866 120.500 0.078 0.000 3.989 368 R HA -0.155 4.185 4.340 0.000 0.000 0.377 368 R C 0.301 176.597 176.300 -0.007 0.000 1.158 368 R CA 1.292 57.391 56.100 -0.001 0.000 1.035 368 R CB -2.507 27.787 30.300 -0.010 0.000 1.557 368 R HN 0.523 nan 8.270 nan 0.000 0.551 369 D N -0.056 120.358 120.400 0.022 0.000 2.348 369 D HA 0.015 4.655 4.640 0.000 0.000 0.216 369 D C 1.344 177.585 176.300 -0.099 0.000 0.970 369 D CA 1.454 55.462 54.000 0.013 0.000 0.889 369 D CB -0.089 40.770 40.800 0.097 0.000 0.912 369 D HN 0.535 nan 8.370 nan 0.000 0.524 370 G N -1.158 107.558 108.800 -0.140 0.000 2.179 370 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 370 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 370 G C -0.449 174.204 174.900 -0.412 0.000 0.990 370 G CA -0.045 44.873 45.100 -0.303 0.000 0.646 370 G HN 0.310 nan 8.290 nan 0.000 0.517 371 Y N 1.268 121.566 120.300 -0.003 0.000 2.331 371 Y HA 0.521 5.071 4.550 0.000 0.000 0.334 371 Y C 0.487 176.393 175.900 0.010 0.000 0.960 371 Y CA -1.342 56.759 58.100 0.002 0.000 1.130 371 Y CB 1.010 39.476 38.460 0.010 0.000 1.164 371 Y HN 0.179 nan 8.280 nan 0.000 0.458 372 N N 3.533 122.325 118.700 0.153 0.000 2.458 372 N HA 0.055 4.795 4.740 0.000 0.000 0.258 372 N C -0.939 174.640 175.510 0.115 0.000 1.219 372 N CA 0.244 53.354 53.050 0.101 0.000 0.902 372 N CB 0.628 39.157 38.487 0.070 0.000 1.076 372 N HN 0.531 nan 8.380 nan 0.000 0.455 373 D N 1.218 121.678 120.400 0.099 0.000 2.442 373 D HA 0.561 5.201 4.640 0.000 0.000 0.254 373 D C 0.202 176.565 176.300 0.104 0.000 1.069 373 D CA -0.410 53.654 54.000 0.107 0.000 1.017 373 D CB 1.763 42.622 40.800 0.097 0.000 1.172 373 D HN 0.408 nan 8.370 nan 0.000 0.561 374 I N -3.747 116.900 120.570 0.129 0.000 3.191 374 I HA 0.792 4.962 4.170 0.000 0.000 0.313 374 I C -1.758 174.452 176.117 0.155 0.000 1.193 374 I CA -1.120 60.254 61.300 0.124 0.000 0.968 374 I CB 2.355 40.421 38.000 0.110 0.000 1.262 374 I HN 0.409 nan 8.210 nan 0.000 0.456 375 A N 2.612 125.504 122.820 0.120 0.000 2.414 375 A HA 0.843 5.163 4.320 0.000 0.000 0.306 375 A C -1.357 176.281 177.584 0.089 0.000 1.054 375 A CA -0.622 51.484 52.037 0.116 0.000 0.724 375 A CB 1.914 20.942 19.000 0.048 0.000 1.267 375 A HN 0.577 nan 8.150 nan 0.000 0.418 376 V N 1.230 121.217 119.914 0.120 0.000 2.588 376 V HA 0.709 4.829 4.120 0.000 0.000 0.304 376 V C 0.433 176.493 176.094 -0.058 0.000 1.042 376 V CA -0.342 61.942 62.300 -0.027 0.000 0.877 376 V CB 1.588 33.346 31.823 -0.109 0.000 0.996 376 V HN 1.339 nan 8.190 nan 0.000 0.425 377 A N 3.432 126.167 122.820 -0.140 0.000 2.304 377 A HA 0.919 5.239 4.320 0.000 0.000 0.301 377 A C 0.215 177.766 177.584 -0.054 0.000 1.132 377 A CA -0.036 51.951 52.037 -0.083 0.000 0.819 377 A CB 1.265 20.201 19.000 -0.107 0.000 1.094 377 A HN 1.682 nan 8.150 nan 0.000 0.492 378 A N 3.130 126.005 122.820 0.092 0.000 3.156 378 A HA 0.631 4.951 4.320 0.000 0.000 0.311 378 A C -2.245 175.444 177.584 0.175 0.000 1.129 378 A CA -0.948 51.210 52.037 0.202 0.000 0.809 378 A CB 0.471 19.692 19.000 0.369 0.000 1.257 378 A HN 0.430 nan 8.150 nan 0.000 0.491 379 P HA -0.161 nan 4.420 nan 0.000 0.219 379 P C 0.040 177.089 177.300 -0.418 0.000 1.144 379 P CA 1.810 64.826 63.100 -0.140 0.000 0.806 379 P CB -0.072 31.529 31.700 -0.165 0.000 0.771 380 Y N -2.780 117.641 120.300 0.203 0.000 2.738 380 Y HA 0.416 4.966 4.550 0.000 0.000 0.249 380 Y C 1.544 177.550 175.900 0.177 0.000 1.153 380 Y CA -0.614 57.593 58.100 0.179 0.000 1.165 380 Y CB 0.052 38.611 38.460 0.166 0.000 1.235 380 Y HN -0.175 nan 8.280 nan 0.000 0.559 381 G N -0.110 108.849 108.800 0.264 0.000 2.509 381 G HA2 0.506 4.466 3.960 0.000 0.000 0.269 381 G HA3 0.506 4.466 3.960 0.000 0.000 0.269 381 G C 0.363 175.362 174.900 0.165 0.000 1.416 381 G CA 0.054 45.288 45.100 0.223 0.000 1.052 381 G HN 0.564 nan 8.290 nan 0.000 0.542 382 G N -1.546 107.332 108.800 0.130 0.000 2.755 382 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 382 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 382 G C -1.488 173.453 174.900 0.069 0.000 1.427 382 G CA 0.006 45.158 45.100 0.087 0.000 0.873 382 G HN 0.529 nan 8.290 nan 0.000 0.580 383 P HA -0.134 nan 4.420 nan 0.000 0.215 383 P C 2.163 179.487 177.300 0.039 0.000 1.157 383 P CA 2.618 65.737 63.100 0.032 0.000 0.874 383 P CB -0.054 31.657 31.700 0.018 0.000 0.790 384 S N -2.268 113.456 115.700 0.041 0.000 2.522 384 S HA 0.170 4.641 4.470 0.000 0.000 0.227 384 S C 1.714 176.360 174.600 0.077 0.000 0.986 384 S CA 0.585 58.812 58.200 0.046 0.000 0.929 384 S CB -1.275 61.944 63.200 0.030 0.000 0.769 384 S HN 0.320 nan 8.310 nan 0.000 0.529 385 G N 1.820 110.680 108.800 0.101 0.000 2.143 385 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 385 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 385 G C 0.719 175.731 174.900 0.186 0.000 0.991 385 G CA 0.336 45.533 45.100 0.161 0.000 0.689 385 G HN 0.543 nan 8.290 nan 0.000 0.522 386 R N 0.309 120.880 120.500 0.119 0.000 2.310 386 R HA 0.417 4.757 4.340 0.000 0.000 0.202 386 R C 1.406 177.752 176.300 0.077 0.000 0.933 386 R CA 0.680 56.834 56.100 0.089 0.000 1.054 386 R CB 0.110 30.430 30.300 0.034 0.000 0.985 386 R HN 1.504 nan 8.270 nan 0.000 0.489 387 G N 1.653 110.525 108.800 0.120 0.000 2.692 387 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 387 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 387 G C -1.055 174.017 174.900 0.286 0.000 1.243 387 G CA -0.620 44.598 45.100 0.196 0.000 0.782 387 G HN 0.286 nan 8.290 nan 0.000 0.625 388 Q N -1.607 118.416 119.800 0.372 0.000 2.527 388 Q HA 0.711 5.051 4.340 0.000 0.000 0.280 388 Q C -1.346 174.848 176.000 0.323 0.000 0.977 388 Q CA -1.299 54.741 55.803 0.395 0.000 0.837 388 Q CB 2.097 30.960 28.738 0.209 0.000 1.454 388 Q HN 1.119 nan 8.270 nan 0.000 0.387 389 V N 1.941 122.027 119.914 0.286 0.000 2.459 389 V HA 0.485 4.605 4.120 0.000 0.000 0.295 389 V C -0.921 175.222 176.094 0.080 0.000 1.029 389 V CA -0.733 61.636 62.300 0.114 0.000 0.874 389 V CB 1.327 33.143 31.823 -0.012 0.000 0.985 389 V HN 0.614 nan 8.190 nan 0.000 0.438 390 L N 5.377 126.670 121.223 0.117 0.000 2.296 390 L HA 0.545 4.885 4.340 0.000 0.000 0.286 390 L C -0.079 176.756 176.870 -0.059 0.000 1.023 390 L CA -0.138 54.715 54.840 0.022 0.000 0.812 390 L CB 1.790 43.961 42.059 0.187 0.000 1.223 390 L HN 0.389 nan 8.230 nan 0.000 0.421 391 V N 3.902 123.682 119.914 -0.223 0.000 2.465 391 V HA 0.392 4.512 4.120 0.000 0.000 0.279 391 V C -0.467 175.417 176.094 -0.349 0.000 1.045 391 V CA -0.253 61.958 62.300 -0.148 0.000 0.938 391 V CB 0.866 32.627 31.823 -0.103 0.000 0.986 391 V HN 0.400 nan 8.190 nan 0.000 0.467 392 F N 4.602 124.573 119.950 0.034 0.000 2.477 392 F HA 0.549 5.076 4.527 0.000 0.000 0.335 392 F C 0.115 175.933 175.800 0.030 0.000 1.130 392 F CA -0.572 57.449 58.000 0.035 0.000 0.948 392 F CB 1.439 40.466 39.000 0.045 0.000 1.154 392 F HN 0.215 nan 8.300 nan 0.000 0.439 393 L N 2.811 124.126 121.223 0.153 0.000 2.395 393 L HA 0.508 4.848 4.340 0.000 0.000 0.269 393 L C 0.920 177.851 176.870 0.103 0.000 1.133 393 L CA -0.676 54.231 54.840 0.111 0.000 0.812 393 L CB 0.637 42.739 42.059 0.071 0.000 1.125 393 L HN 0.736 nan 8.230 nan 0.000 0.452 394 G N 1.465 110.325 108.800 0.100 0.000 2.467 394 G HA2 0.400 4.360 3.960 0.000 0.000 0.257 394 G HA3 0.400 4.360 3.960 0.000 0.000 0.257 394 G C -0.802 174.065 174.900 -0.055 0.000 1.227 394 G CA -0.185 44.954 45.100 0.064 0.000 0.835 394 G HN 0.678 nan 8.290 nan 0.000 0.556 395 Q N 0.025 119.664 119.800 -0.267 0.000 2.553 395 Q HA 0.404 4.744 4.340 0.000 0.000 0.293 395 Q C 0.971 176.463 176.000 -0.847 0.000 1.038 395 Q CA -0.445 55.028 55.803 -0.549 0.000 0.777 395 Q CB 1.321 29.913 28.738 -0.242 0.000 1.487 395 Q HN 0.454 nan 8.270 nan 0.000 0.426 396 S N 0.445 115.616 115.700 -0.882 0.000 2.399 396 S HA -0.125 4.345 4.470 0.000 0.000 0.231 396 S C 0.751 175.216 174.600 -0.226 0.000 1.022 396 S CA 2.015 59.904 58.200 -0.517 0.000 0.983 396 S CB -0.047 63.024 63.200 -0.215 0.000 0.803 396 S HN 0.612 nan 8.310 nan 0.000 0.480 397 E N -0.460 119.627 120.200 -0.189 0.000 2.479 397 E HA 0.312 4.662 4.350 0.000 0.000 0.193 397 E C 1.204 177.753 176.600 -0.086 0.000 1.049 397 E CA 0.270 56.609 56.400 -0.102 0.000 0.870 397 E CB 0.497 30.151 29.700 -0.077 0.000 0.944 397 E HN 0.590 nan 8.360 nan 0.000 0.492 398 G N 0.929 109.662 108.800 -0.112 0.000 1.674 398 G HA2 -0.107 3.853 3.960 0.000 0.000 0.192 398 G HA3 -0.107 3.853 3.960 0.000 0.000 0.192 398 G C -0.790 174.075 174.900 -0.058 0.000 1.551 398 G CA -0.722 44.338 45.100 -0.066 0.000 1.320 398 G HN 0.070 nan 8.290 nan 0.000 0.432 399 L N 1.055 122.255 121.223 -0.039 0.000 2.424 399 L HA 0.668 5.008 4.340 0.000 0.000 0.258 399 L C -0.266 176.618 176.870 0.024 0.000 0.995 399 L CA -1.355 53.488 54.840 0.004 0.000 0.821 399 L CB 2.213 44.277 42.059 0.008 0.000 1.383 399 L HN 0.382 nan 8.230 nan 0.000 0.410 400 R N 0.816 121.368 120.500 0.086 0.000 2.491 400 R HA 0.190 4.530 4.340 0.000 0.000 0.283 400 R C 0.670 177.069 176.300 0.166 0.000 1.072 400 R CA -0.253 55.905 56.100 0.096 0.000 1.048 400 R CB 0.519 30.876 30.300 0.096 0.000 0.983 400 R HN 0.592 nan 8.270 nan 0.000 0.450 401 S N 1.804 117.565 115.700 0.101 0.000 2.515 401 S HA -0.003 4.467 4.470 0.000 0.000 0.231 401 S C 0.608 175.334 174.600 0.209 0.000 0.987 401 S CA 0.835 59.098 58.200 0.104 0.000 0.936 401 S CB 0.097 63.317 63.200 0.033 0.000 0.766 401 S HN 0.254 nan 8.310 nan 0.000 0.528 402 R N 1.927 122.539 120.500 0.186 0.000 2.514 402 R HA 0.373 4.713 4.340 0.000 0.000 0.301 402 R C -3.015 173.284 176.300 -0.003 0.000 0.962 402 R CA -2.491 53.680 56.100 0.118 0.000 0.882 402 R CB 0.568 30.888 30.300 0.033 0.000 1.143 402 R HN 0.064 nan 8.270 nan 0.000 0.452 403 P HA -0.003 nan 4.420 nan 0.000 0.271 403 P C 0.606 177.719 177.300 -0.312 0.000 1.226 403 P CA 0.072 62.769 63.100 -0.672 0.000 0.765 403 P CB 0.844 32.116 31.700 -0.714 0.000 0.835 404 S N 1.948 117.490 115.700 -0.262 0.000 2.515 404 S HA -0.079 4.391 4.470 0.000 0.000 0.231 404 S C 0.686 175.211 174.600 -0.125 0.000 0.987 404 S CA 0.389 58.510 58.200 -0.133 0.000 0.936 404 S CB -0.247 62.907 63.200 -0.077 0.000 0.766 404 S HN 0.701 nan 8.310 nan 0.000 0.528 405 Q N -1.009 118.687 119.800 -0.173 0.000 2.647 405 Q HA 0.553 4.893 4.340 0.000 0.000 0.283 405 Q C -2.502 173.410 176.000 -0.146 0.000 0.943 405 Q CA -0.721 55.005 55.803 -0.129 0.000 0.813 405 Q CB 1.957 30.635 28.738 -0.099 0.000 1.477 405 Q HN 0.125 nan 8.270 nan 0.000 0.393 406 V N 3.112 122.969 119.914 -0.095 0.000 2.482 406 V HA 0.403 4.523 4.120 0.000 0.000 0.295 406 V C -1.209 174.861 176.094 -0.041 0.000 1.026 406 V CA -0.622 61.641 62.300 -0.061 0.000 0.856 406 V CB 1.587 33.388 31.823 -0.037 0.000 1.001 406 V HN 0.633 nan 8.190 nan 0.000 0.424 407 L N 5.110 126.313 121.223 -0.032 0.000 2.261 407 L HA 0.455 4.795 4.340 0.000 0.000 0.289 407 L C 0.349 177.267 176.870 0.080 0.000 1.059 407 L CA 0.277 55.099 54.840 -0.030 0.000 0.816 407 L CB 0.598 42.543 42.059 -0.190 0.000 1.191 407 L HN 0.533 nan 8.230 nan 0.000 0.431 408 D N 1.385 121.785 120.400 -0.001 0.000 2.256 408 D HA 0.048 4.688 4.640 0.000 0.000 0.250 408 D C 0.109 176.192 176.300 -0.361 0.000 1.093 408 D CA -0.093 53.855 54.000 -0.086 0.000 0.882 408 D CB 1.725 42.486 40.800 -0.066 0.000 1.185 408 D HN 0.407 nan 8.370 nan 0.000 0.437 409 S N 2.434 117.728 115.700 -0.677 0.000 2.544 409 S HA 0.046 4.516 4.470 0.000 0.000 0.290 409 S C -1.440 172.767 174.600 -0.655 0.000 1.276 409 S CA -0.973 56.454 58.200 -1.288 0.000 1.075 409 S CB 0.602 63.298 63.200 -0.840 0.000 0.849 409 S HN 0.309 nan 8.310 nan 0.000 0.494 410 P HA 0.214 nan 4.420 nan 0.000 0.257 410 P C -0.495 176.439 177.300 -0.609 0.000 1.281 410 P CA 0.008 62.778 63.100 -0.550 0.000 0.826 410 P CB -0.023 31.399 31.700 -0.464 0.000 1.237 411 F N 0.687 120.557 119.950 -0.133 0.000 2.509 411 F HA 0.539 5.066 4.527 0.000 0.000 0.334 411 F C -1.662 174.098 175.800 -0.068 0.000 1.060 411 F CA -2.811 55.143 58.000 -0.077 0.000 0.997 411 F CB -0.872 38.130 39.000 0.003 0.000 1.271 411 F HN -0.304 nan 8.300 nan 0.000 0.488 412 P HA 0.121 nan 4.420 nan 0.000 0.285 412 P C -0.683 176.669 177.300 0.086 0.000 1.282 412 P CA -0.236 62.915 63.100 0.085 0.000 0.778 412 P CB 0.180 31.919 31.700 0.066 0.000 1.222 413 T N -0.325 114.273 114.554 0.073 0.000 2.907 413 T HA 0.395 4.745 4.350 0.000 0.000 0.298 413 T C 1.183 175.946 174.700 0.105 0.000 1.017 413 T CA 0.782 62.940 62.100 0.096 0.000 1.118 413 T CB 0.053 68.976 68.868 0.092 0.000 0.948 413 T HN 0.810 nan 8.240 nan 0.000 0.531 414 G N 1.762 110.660 108.800 0.164 0.000 2.184 414 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 414 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 414 G C 1.188 176.096 174.900 0.014 0.000 0.975 414 G CA 0.806 46.014 45.100 0.180 0.000 0.642 414 G HN 1.053 nan 8.290 nan 0.000 0.536 415 S N -0.161 115.527 115.700 -0.020 0.000 2.507 415 S HA 0.363 4.833 4.470 0.000 0.000 0.235 415 S C 2.092 176.541 174.600 -0.253 0.000 0.988 415 S CA 1.580 59.720 58.200 -0.099 0.000 0.944 415 S CB -0.284 62.949 63.200 0.055 0.000 0.762 415 S HN 2.364 nan 8.310 nan 0.000 0.526 416 A N -0.143 122.475 122.820 -0.337 0.000 2.826 416 A HA -0.237 4.083 4.320 0.000 0.000 0.274 416 A C 0.261 177.735 177.584 -0.182 0.000 1.443 416 A CA 0.772 52.506 52.037 -0.504 0.000 0.833 416 A CB -3.009 15.523 19.000 -0.780 0.000 1.023 416 A HN 1.158 nan 8.150 nan 0.000 0.600 417 F N 0.257 120.119 119.950 -0.148 0.000 2.512 417 F HA 0.298 4.825 4.527 0.000 0.000 0.406 417 F C 1.467 177.304 175.800 0.062 0.000 0.990 417 F CA 1.767 59.805 58.000 0.063 0.000 1.137 417 F CB -0.191 38.928 39.000 0.199 0.000 0.960 417 F HN 1.531 nan 8.300 nan 0.000 0.533 418 G N 5.115 113.658 108.800 -0.430 0.000 2.232 418 G HA2 -0.391 3.569 3.960 0.000 0.000 0.226 418 G HA3 -0.391 3.569 3.960 0.000 0.000 0.226 418 G C 0.852 175.689 174.900 -0.105 0.000 0.996 418 G CA 0.173 45.058 45.100 -0.359 0.000 0.626 418 G HN 0.776 nan 8.290 nan 0.000 0.509 419 F N 2.305 122.172 119.950 -0.138 0.000 2.184 419 F HA 0.160 4.687 4.527 0.000 0.000 0.301 419 F C 1.536 177.278 175.800 -0.097 0.000 1.076 419 F CA 2.283 60.243 58.000 -0.066 0.000 1.295 419 F CB 0.101 39.109 39.000 0.013 0.000 1.026 419 F HN 0.334 nan 8.300 nan 0.000 0.494 420 S N 0.518 116.225 115.700 0.010 0.000 2.473 420 S HA 0.655 5.125 4.470 0.000 0.000 0.307 420 S C -1.059 173.489 174.600 -0.086 0.000 1.094 420 S CA -0.728 57.434 58.200 -0.063 0.000 1.070 420 S CB 0.840 64.055 63.200 0.025 0.000 1.019 420 S HN 0.149 nan 8.310 nan 0.000 0.480 421 L N 3.468 124.633 121.223 -0.096 0.000 2.455 421 L HA 0.711 5.051 4.340 0.000 0.000 0.264 421 L C -0.688 176.157 176.870 -0.043 0.000 0.968 421 L CA -0.816 53.982 54.840 -0.070 0.000 0.827 421 L CB 2.460 44.476 42.059 -0.071 0.000 1.317 421 L HN 0.649 nan 8.230 nan 0.000 0.407 422 R N 0.912 121.404 120.500 -0.013 0.000 2.604 422 R HA 0.821 5.161 4.340 0.000 0.000 0.270 422 R C -0.898 175.548 176.300 0.244 0.000 1.052 422 R CA -0.128 55.998 56.100 0.044 0.000 0.902 422 R CB 2.274 32.493 30.300 -0.133 0.000 1.233 422 R HN 0.756 nan 8.270 nan 0.000 0.455 423 G N 0.299 109.314 108.800 0.358 0.000 2.753 423 G HA2 0.537 4.497 3.960 0.000 0.000 0.303 423 G HA3 0.537 4.497 3.960 0.000 0.000 0.303 423 G C -0.654 174.361 174.900 0.192 0.000 1.242 423 G CA -0.007 45.302 45.100 0.349 0.000 0.810 423 G HN 1.339 nan 8.290 nan 0.000 0.515 424 A N -2.348 120.493 122.820 0.034 0.000 2.952 424 A HA 0.049 4.369 4.320 0.000 0.000 0.252 424 A C 0.134 177.621 177.584 -0.163 0.000 1.323 424 A CA 1.217 53.234 52.037 -0.033 0.000 0.957 424 A CB -1.975 17.040 19.000 0.025 0.000 1.130 424 A HN 1.805 nan 8.150 nan 0.000 0.799 425 V N 0.234 119.917 119.914 -0.386 0.000 2.841 425 V HA 0.466 4.586 4.120 0.000 0.000 0.310 425 V C -0.491 175.273 176.094 -0.550 0.000 1.090 425 V CA -0.559 61.396 62.300 -0.576 0.000 0.930 425 V CB 1.981 33.203 31.823 -1.002 0.000 1.014 425 V HN 0.394 nan 8.190 nan 0.000 0.425 426 D N 2.838 123.022 120.400 -0.361 0.000 2.470 426 D HA 0.163 4.803 4.640 0.000 0.000 0.226 426 D C 0.792 176.908 176.300 -0.307 0.000 1.196 426 D CA 0.059 53.901 54.000 -0.263 0.000 0.979 426 D CB 1.033 41.738 40.800 -0.158 0.000 1.059 426 D HN 0.481 nan 8.370 nan 0.000 0.515 427 I N 2.729 123.051 120.570 -0.413 0.000 2.202 427 I HA -0.221 3.949 4.170 0.000 0.000 0.242 427 I C 1.676 177.438 176.117 -0.591 0.000 1.091 427 I CA 1.566 62.557 61.300 -0.514 0.000 1.368 427 I CB 0.196 37.791 38.000 -0.674 0.000 1.058 427 I HN 0.300 nan 8.210 nan 0.000 0.410 428 D N -1.484 118.635 120.400 -0.468 0.000 2.346 428 D HA -0.069 4.571 4.640 0.000 0.000 0.206 428 D C 0.424 176.753 176.300 0.047 0.000 1.001 428 D CA 0.548 54.511 54.000 -0.060 0.000 0.871 428 D CB -0.466 40.404 40.800 0.117 0.000 0.943 428 D HN 0.335 nan 8.370 nan 0.000 0.518 429 D N 1.103 121.482 120.400 -0.036 0.000 2.990 429 D HA -0.164 4.476 4.640 0.000 0.000 0.245 429 D C -0.394 175.927 176.300 0.035 0.000 1.120 429 D CA 0.647 54.642 54.000 -0.008 0.000 0.838 429 D CB -1.637 39.164 40.800 0.003 0.000 1.000 429 D HN 0.473 nan 8.370 nan 0.000 0.420 430 N N 0.816 119.551 118.700 0.058 0.000 2.234 430 N HA 0.330 5.070 4.740 0.000 0.000 0.227 430 N C 1.471 177.082 175.510 0.169 0.000 1.151 430 N CA 0.453 53.571 53.050 0.113 0.000 0.865 430 N CB 0.455 39.017 38.487 0.126 0.000 1.066 430 N HN 0.588 nan 8.380 nan 0.000 0.515 431 G N -0.395 108.435 108.800 0.051 0.000 2.179 431 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 431 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 431 G C -0.792 173.950 174.900 -0.264 0.000 0.977 431 G CA 0.261 45.308 45.100 -0.088 0.000 0.641 431 G HN 0.434 nan 8.290 nan 0.000 0.533 432 Y N 0.121 120.389 120.300 -0.053 0.000 2.391 432 Y HA 0.542 5.092 4.550 0.000 0.000 0.341 432 Y C -2.232 173.619 175.900 -0.082 0.000 0.965 432 Y CA -2.483 55.585 58.100 -0.054 0.000 1.067 432 Y CB 2.143 40.582 38.460 -0.034 0.000 1.199 432 Y HN -0.073 nan 8.280 nan 0.000 0.450 433 P HA 0.039 nan 4.420 nan 0.000 0.267 433 P C -0.822 176.469 177.300 -0.015 0.000 1.200 433 P CA 0.326 63.403 63.100 -0.039 0.000 0.772 433 P CB 0.861 32.547 31.700 -0.024 0.000 0.855 434 D N 1.089 121.439 120.400 -0.084 0.000 2.553 434 D HA 0.560 5.200 4.640 0.000 0.000 0.249 434 D C -0.891 175.465 176.300 0.094 0.000 1.062 434 D CA -0.216 53.774 54.000 -0.016 0.000 1.085 434 D CB 1.717 42.461 40.800 -0.093 0.000 1.350 434 D HN 0.124 nan 8.370 nan 0.000 0.575 435 L N 0.982 122.317 121.223 0.186 0.000 2.438 435 L HA 0.462 4.802 4.340 0.000 0.000 0.270 435 L C -1.159 175.895 176.870 0.308 0.000 0.972 435 L CA -0.603 54.392 54.840 0.259 0.000 0.831 435 L CB 1.537 43.702 42.059 0.176 0.000 1.273 435 L HN 0.376 nan 8.230 nan 0.000 0.405 436 I N 3.172 123.898 120.570 0.259 0.000 2.441 436 I HA 0.811 4.981 4.170 0.000 0.000 0.295 436 I C -1.188 174.993 176.117 0.107 0.000 0.994 436 I CA -0.891 60.501 61.300 0.154 0.000 1.144 436 I CB 1.909 39.886 38.000 -0.039 0.000 1.314 436 I HN 0.303 nan 8.210 nan 0.000 0.445 437 V N 4.566 124.574 119.914 0.157 0.000 2.588 437 V HA 0.697 4.817 4.120 0.000 0.000 0.304 437 V C 0.554 176.705 176.094 0.095 0.000 1.042 437 V CA -0.450 61.885 62.300 0.057 0.000 0.877 437 V CB 1.615 33.441 31.823 0.004 0.000 0.996 437 V HN 0.986 nan 8.190 nan 0.000 0.425 438 G N 2.556 111.367 108.800 0.019 0.000 2.356 438 G HA2 0.621 4.581 3.960 0.000 0.000 0.322 438 G HA3 0.621 4.581 3.960 0.000 0.000 0.322 438 G C -0.204 174.739 174.900 0.071 0.000 1.125 438 G CA -0.215 44.930 45.100 0.075 0.000 0.885 438 G HN 1.151 nan 8.290 nan 0.000 0.467 439 A N 2.692 125.544 122.820 0.054 0.000 2.938 439 A HA 0.443 4.763 4.320 0.000 0.000 0.344 439 A C 0.615 178.137 177.584 -0.104 0.000 1.142 439 A CA -0.718 51.282 52.037 -0.063 0.000 0.841 439 A CB -0.167 18.672 19.000 -0.270 0.000 1.083 439 A HN 1.090 nan 8.150 nan 0.000 0.479 440 Y N 0.133 120.431 120.300 -0.003 0.000 2.315 440 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 440 Y C 1.588 177.501 175.900 0.023 0.000 1.154 440 Y CA 1.559 59.684 58.100 0.041 0.000 1.229 440 Y CB -0.700 37.807 38.460 0.079 0.000 0.980 440 Y HN 0.346 nan 8.280 nan 0.000 0.540 441 G N 0.221 108.705 108.800 -0.527 0.000 2.422 441 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 441 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 441 G C 1.545 176.375 174.900 -0.116 0.000 1.140 441 G CA 0.630 45.542 45.100 -0.314 0.000 0.775 441 G HN 0.678 nan 8.290 nan 0.000 0.545 442 A N -0.088 122.631 122.820 -0.169 0.000 2.348 442 A HA 0.360 4.680 4.320 0.000 0.000 0.224 442 A C 0.944 178.454 177.584 -0.124 0.000 1.227 442 A CA 0.531 52.471 52.037 -0.162 0.000 0.885 442 A CB -0.367 18.451 19.000 -0.303 0.000 0.933 442 A HN 0.407 nan 8.150 nan 0.000 0.506 443 N N -0.905 117.781 118.700 -0.024 0.000 2.747 443 N HA -0.195 4.545 4.740 0.000 0.000 0.249 443 N C -0.311 175.245 175.510 0.077 0.000 1.107 443 N CA 1.122 54.223 53.050 0.086 0.000 0.707 443 N CB -1.210 37.282 38.487 0.008 0.000 1.054 443 N HN 0.765 nan 8.380 nan 0.000 0.555 444 Q N -0.496 119.313 119.800 0.014 0.000 2.484 444 Q HA 0.792 5.132 4.340 0.000 0.000 0.285 444 Q C -1.023 175.100 176.000 0.205 0.000 1.097 444 Q CA -0.985 54.861 55.803 0.072 0.000 0.802 444 Q CB 2.926 31.570 28.738 -0.156 0.000 1.444 444 Q HN 0.004 nan 8.270 nan 0.000 0.429 445 V N 0.459 120.643 119.914 0.451 0.000 2.656 445 V HA 0.807 4.928 4.120 0.000 0.000 0.307 445 V C -1.140 175.283 176.094 0.549 0.000 1.051 445 V CA -0.763 61.805 62.300 0.446 0.000 0.893 445 V CB 1.758 33.830 31.823 0.415 0.000 0.999 445 V HN 0.826 nan 8.190 nan 0.000 0.426 446 A N 4.026 127.134 122.820 0.480 0.000 2.330 446 A HA 0.851 5.171 4.320 0.000 0.000 0.313 446 A C -0.788 176.788 177.584 -0.013 0.000 1.124 446 A CA -0.531 51.622 52.037 0.192 0.000 0.774 446 A CB 1.406 20.589 19.000 0.305 0.000 1.198 446 A HN 0.683 nan 8.150 nan 0.000 0.465 447 V N 2.430 122.237 119.914 -0.179 0.000 2.481 447 V HA 0.389 4.509 4.120 0.000 0.000 0.286 447 V C -0.958 174.934 176.094 -0.337 0.000 1.042 447 V CA -0.251 61.999 62.300 -0.084 0.000 0.928 447 V CB 0.743 32.615 31.823 0.081 0.000 0.986 447 V HN 0.746 nan 8.190 nan 0.000 0.462 448 Y N 3.299 123.612 120.300 0.021 0.000 2.350 448 Y HA 0.617 5.167 4.550 0.000 0.000 0.338 448 Y C 0.414 176.307 175.900 -0.012 0.000 0.961 448 Y CA -0.612 57.493 58.100 0.007 0.000 1.100 448 Y CB 1.702 40.183 38.460 0.035 0.000 1.179 448 Y HN 0.485 nan 8.280 nan 0.000 0.454 449 R N 1.015 121.579 120.500 0.107 0.000 2.540 449 R HA 0.687 5.027 4.340 0.000 0.000 0.287 449 R C 0.547 176.871 176.300 0.039 0.000 0.980 449 R CA -0.155 55.969 56.100 0.040 0.000 0.966 449 R CB 1.625 31.936 30.300 0.018 0.000 1.106 449 R HN 0.901 nan 8.270 nan 0.000 0.480 450 A N 2.110 124.936 122.820 0.010 0.000 1.824 450 A HA -0.064 4.256 4.320 0.000 0.000 0.215 450 A C 0.295 177.797 177.584 -0.138 0.000 1.244 450 A CA 1.093 53.108 52.037 -0.038 0.000 0.604 450 A CB 0.095 19.105 19.000 0.016 0.000 0.900 450 A HN 0.530 nan 8.150 nan 0.000 0.455 451 Q N 0.416 120.094 119.800 -0.204 0.000 2.788 451 Q HA 0.365 4.705 4.340 0.000 0.000 0.285 451 Q C -2.530 173.417 176.000 -0.088 0.000 1.063 451 Q CA -1.682 53.982 55.803 -0.232 0.000 0.958 451 Q CB 0.387 28.840 28.738 -0.476 0.000 1.211 451 Q HN 0.397 nan 8.270 nan 0.000 0.478 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.109 63.100 0.016 0.000 0.800 452 P CB 0.000 31.718 31.700 0.031 0.000 0.726