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 3eo1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETVLTQSPGT LSLSPGERAT LScRASQSLG SSYLAWYQQK PGQAPRLLIY DATA SEQUENCE GASSRAPGIP DRFSGSGSGT DFTLTISRLE PEDFAVYYcQ QYADSPITFG DATA SEQUENCE QGTRLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.012 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 T N 3.150 117.692 114.554 -0.020 0.000 2.770 2 T HA 0.395 4.745 4.350 -0.000 0.000 0.297 2 T C -0.194 174.496 174.700 -0.017 0.000 0.997 2 T CA -0.416 61.670 62.100 -0.022 0.000 0.949 2 T CB 1.339 70.181 68.868 -0.042 0.000 0.941 2 T HN 0.120 nan 8.240 nan 0.000 0.457 3 V N 3.495 123.408 119.914 -0.002 0.000 2.407 3 V HA 0.644 4.764 4.120 -0.000 0.000 0.278 3 V C -0.367 175.735 176.094 0.013 0.000 1.037 3 V CA -0.899 61.406 62.300 0.009 0.000 0.900 3 V CB 0.551 32.386 31.823 0.019 0.000 0.983 3 V HN 0.716 nan 8.190 nan 0.000 0.459 4 L N 4.797 126.026 121.223 0.011 0.000 2.295 4 L HA 0.629 4.969 4.340 -0.000 0.000 0.285 4 L C 0.150 177.046 176.870 0.043 0.000 1.035 4 L CA -0.248 54.598 54.840 0.011 0.000 0.806 4 L CB 1.875 43.913 42.059 -0.035 0.000 1.214 4 L HN 0.751 nan 8.230 nan 0.000 0.426 5 T N 2.259 116.848 114.554 0.058 0.000 2.892 5 T HA 0.339 4.689 4.350 -0.000 0.000 0.311 5 T C -0.315 174.439 174.700 0.091 0.000 1.033 5 T CA -0.753 61.390 62.100 0.071 0.000 0.991 5 T CB 1.084 69.990 68.868 0.064 0.000 0.981 5 T HN 0.486 nan 8.240 nan 0.000 0.457 6 Q N 1.755 121.616 119.800 0.102 0.000 2.260 6 Q HA 0.742 5.082 4.340 -0.000 0.000 0.238 6 Q C -0.016 176.055 176.000 0.119 0.000 0.948 6 Q CA -0.972 54.913 55.803 0.138 0.000 0.895 6 Q CB 1.109 29.942 28.738 0.159 0.000 1.218 6 Q HN 0.724 nan 8.270 nan 0.000 0.470 7 S N -0.536 115.243 115.700 0.131 0.000 2.547 7 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 7 S C -2.916 171.739 174.600 0.091 0.000 1.150 7 S CA -1.338 56.919 58.200 0.095 0.000 0.850 7 S CB 1.887 65.134 63.200 0.079 0.000 1.118 7 S HN 0.453 nan 8.310 nan 0.000 0.461 8 P HA 0.306 nan 4.420 nan 0.000 0.276 8 P C 1.156 178.491 177.300 0.060 0.000 1.261 8 P CA -0.169 62.965 63.100 0.057 0.000 0.800 8 P CB 0.369 32.097 31.700 0.047 0.000 1.066 9 G N 0.647 109.477 108.800 0.049 0.000 2.440 9 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 9 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 9 G C 0.130 175.056 174.900 0.043 0.000 1.154 9 G CA 0.916 46.042 45.100 0.043 0.000 0.767 9 G HN 0.595 nan 8.290 nan 0.000 0.552 10 T N -0.348 114.233 114.554 0.045 0.000 2.916 10 T HA 0.507 4.857 4.350 -0.000 0.000 0.298 10 T C -1.608 173.133 174.700 0.069 0.000 1.031 10 T CA -0.445 61.689 62.100 0.056 0.000 0.993 10 T CB 2.485 71.378 68.868 0.041 0.000 1.045 10 T HN 0.083 nan 8.240 nan 0.000 0.454 11 L N 3.873 125.150 121.223 0.090 0.000 2.388 11 L HA 0.556 4.896 4.340 -0.000 0.000 0.267 11 L C -0.312 176.642 176.870 0.140 0.000 0.995 11 L CA -0.364 54.531 54.840 0.091 0.000 0.864 11 L CB 1.086 43.180 42.059 0.058 0.000 1.216 11 L HN 0.702 nan 8.230 nan 0.000 0.430 12 S N 5.745 121.541 115.700 0.159 0.000 2.422 12 S HA 0.858 5.328 4.470 -0.000 0.000 0.298 12 S C -0.374 174.351 174.600 0.207 0.000 1.118 12 S CA -0.671 57.665 58.200 0.227 0.000 1.083 12 S CB 0.763 64.119 63.200 0.261 0.000 0.971 12 S HN 0.528 nan 8.310 nan 0.000 0.478 13 L N 1.379 122.763 121.223 0.269 0.000 2.409 13 L HA 0.642 4.982 4.340 -0.000 0.000 0.255 13 L C 0.083 177.140 176.870 0.310 0.000 1.027 13 L CA -0.926 54.051 54.840 0.229 0.000 0.834 13 L CB 2.200 44.355 42.059 0.159 0.000 1.426 13 L HN 0.659 nan 8.230 nan 0.000 0.411 14 S N 0.554 116.370 115.700 0.192 0.000 2.586 14 S HA 0.493 4.963 4.470 -0.000 0.000 0.274 14 S C -2.490 172.257 174.600 0.245 0.000 1.281 14 S CA -1.225 57.060 58.200 0.142 0.000 1.035 14 S CB 1.142 64.373 63.200 0.052 0.000 0.962 14 S HN 0.257 nan 8.310 nan 0.000 0.512 15 P HA 0.190 nan 4.420 nan 0.000 0.260 15 P C 0.801 178.190 177.300 0.148 0.000 1.172 15 P CA 1.281 64.556 63.100 0.291 0.000 0.760 15 P CB 0.219 31.989 31.700 0.117 0.000 0.773 16 G N 2.212 111.085 108.800 0.121 0.000 2.339 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.209 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.209 16 G C 0.222 175.130 174.900 0.014 0.000 1.015 16 G CA -0.416 44.709 45.100 0.041 0.000 0.635 16 G HN 0.522 nan 8.290 nan 0.000 0.499 17 E N 0.478 120.699 120.200 0.035 0.000 2.435 17 E HA 0.359 4.709 4.350 -0.000 0.000 0.256 17 E C 0.376 176.956 176.600 -0.032 0.000 1.245 17 E CA -0.256 56.150 56.400 0.009 0.000 0.989 17 E CB 0.664 30.384 29.700 0.033 0.000 0.983 17 E HN 0.317 nan 8.360 nan 0.000 0.480 18 R N 0.247 120.722 120.500 -0.041 0.000 2.207 18 R HA 0.343 4.683 4.340 -0.000 0.000 0.334 18 R C -1.100 175.152 176.300 -0.079 0.000 1.013 18 R CA -0.237 55.821 56.100 -0.070 0.000 0.858 18 R CB 0.848 31.111 30.300 -0.062 0.000 1.094 18 R HN 0.492 nan 8.270 nan 0.000 0.457 19 A N 3.166 125.914 122.820 -0.119 0.000 2.301 19 A HA 0.382 4.702 4.320 -0.000 0.000 0.298 19 A C -0.575 176.917 177.584 -0.153 0.000 1.185 19 A CA -0.312 51.642 52.037 -0.138 0.000 0.830 19 A CB 0.957 19.834 19.000 -0.205 0.000 1.112 19 A HN 0.695 nan 8.150 nan 0.000 0.508 20 T N 4.166 118.645 114.554 -0.125 0.000 2.991 20 T HA 0.460 4.810 4.350 -0.000 0.000 0.347 20 T C -0.228 174.405 174.700 -0.111 0.000 1.122 20 T CA -0.190 61.833 62.100 -0.129 0.000 1.062 20 T CB -0.081 68.738 68.868 -0.081 0.000 1.043 20 T HN 0.477 nan 8.240 nan 0.000 0.491 21 L N 1.710 122.826 121.223 -0.179 0.000 2.399 21 L HA 0.762 5.102 4.340 -0.000 0.000 0.266 21 L C 0.648 177.533 176.870 0.026 0.000 1.114 21 L CA -0.682 54.110 54.840 -0.080 0.000 0.804 21 L CB 1.341 43.328 42.059 -0.121 0.000 1.146 21 L HN 0.504 nan 8.230 nan 0.000 0.451 22 S N 0.482 116.298 115.700 0.193 0.000 2.634 22 S HA 0.685 5.155 4.470 -0.000 0.000 0.296 22 S C -1.365 173.471 174.600 0.393 0.000 1.104 22 S CA -0.522 57.844 58.200 0.277 0.000 0.920 22 S CB 1.847 65.142 63.200 0.158 0.000 1.111 22 S HN 0.746 nan 8.310 nan 0.000 0.493 23 c N 3.572 122.400 118.600 0.381 0.000 2.716 23 c HA 0.706 5.276 4.570 -0.000 0.000 0.366 23 c C -1.014 173.229 174.090 0.255 0.000 1.073 23 c CA -0.534 55.950 56.329 0.258 0.000 1.260 23 c CB 0.604 43.192 42.510 0.130 0.000 1.755 23 c HN 1.046 nan 8.230 nan 0.000 0.475 24 R N 4.431 125.033 120.500 0.169 0.000 2.393 24 R HA 0.726 5.066 4.340 -0.000 0.000 0.315 24 R C -0.275 176.097 176.300 0.119 0.000 0.952 24 R CA -0.108 56.088 56.100 0.159 0.000 0.842 24 R CB 1.457 31.824 30.300 0.111 0.000 1.163 24 R HN 0.940 nan 8.270 nan 0.000 0.450 25 A N 2.464 125.371 122.820 0.146 0.000 2.331 25 A HA 0.217 4.537 4.320 -0.000 0.000 0.283 25 A C 1.131 178.755 177.584 0.066 0.000 1.142 25 A CA -0.194 51.898 52.037 0.091 0.000 0.812 25 A CB 0.987 20.056 19.000 0.114 0.000 1.074 25 A HN 0.992 nan 8.150 nan 0.000 0.497 26 S N 1.764 117.487 115.700 0.038 0.000 2.419 26 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 26 S C 0.669 175.284 174.600 0.025 0.000 1.016 26 S CA 1.331 59.548 58.200 0.028 0.000 0.974 26 S CB -0.247 62.962 63.200 0.016 0.000 0.786 26 S HN 0.773 nan 8.310 nan 0.000 0.492 27 Q N 0.395 120.210 119.800 0.025 0.000 2.458 27 Q HA 0.610 4.950 4.340 -0.000 0.000 0.282 27 Q C -0.832 175.194 176.000 0.044 0.000 1.106 27 Q CA -0.577 55.238 55.803 0.021 0.000 0.814 27 Q CB 1.938 30.676 28.738 -0.000 0.000 1.425 27 Q HN 0.208 nan 8.270 nan 0.000 0.437 28 S N 0.510 116.234 115.700 0.039 0.000 2.564 28 S HA 0.419 4.889 4.470 -0.000 0.000 0.278 28 S C -0.624 174.024 174.600 0.080 0.000 1.333 28 S CA -0.345 57.895 58.200 0.067 0.000 1.048 28 S CB 0.091 63.315 63.200 0.040 0.000 0.900 28 S HN 0.397 nan 8.310 nan 0.000 0.505 29 L N 3.367 124.694 121.223 0.174 0.000 2.319 29 L HA 0.616 4.956 4.340 -0.000 0.000 0.267 29 L C 1.330 178.347 176.870 0.245 0.000 1.011 29 L CA -1.162 53.787 54.840 0.181 0.000 0.818 29 L CB 1.295 43.490 42.059 0.226 0.000 1.316 29 L HN 0.811 nan 8.230 nan 0.000 0.432 30 G N -0.069 108.902 108.800 0.286 0.000 2.479 30 G HA2 0.099 4.059 3.960 -0.000 0.000 0.275 30 G HA3 0.099 4.059 3.960 -0.000 0.000 0.275 30 G C 0.658 175.695 174.900 0.227 0.000 1.421 30 G CA -0.213 45.052 45.100 0.275 0.000 1.059 30 G HN 0.613 nan 8.290 nan 0.000 0.535 31 S N -0.974 114.795 115.700 0.114 0.000 2.528 31 S HA 0.151 4.621 4.470 -0.000 0.000 0.219 31 S C 1.019 175.638 174.600 0.031 0.000 0.985 31 S CA 0.278 58.526 58.200 0.079 0.000 0.914 31 S CB 0.299 63.508 63.200 0.015 0.000 0.776 31 S HN 0.330 nan 8.310 nan 0.000 0.526 32 S N 0.694 116.316 115.700 -0.130 0.000 2.327 32 S HA 0.414 4.884 4.470 -0.000 0.000 0.203 32 S C -0.774 173.400 174.600 -0.709 0.000 1.326 32 S CA -0.504 57.504 58.200 -0.320 0.000 1.248 32 S CB 0.105 63.105 63.200 -0.333 0.000 1.199 32 S HN 0.484 nan 8.310 nan 0.000 0.422 33 Y N 0.260 120.351 120.300 -0.349 0.000 2.830 33 Y HA 0.369 4.919 4.550 0.000 0.000 0.255 33 Y C -0.005 175.278 175.900 -1.028 0.000 1.130 33 Y CA -0.437 57.086 58.100 -0.962 0.000 1.217 33 Y CB 0.746 38.815 38.460 -0.652 0.000 1.296 33 Y HN 0.337 nan 8.280 nan 0.000 0.571 34 L N 0.911 121.853 121.223 -0.468 0.000 2.304 34 L HA 0.978 5.318 4.340 -0.000 0.000 0.268 34 L C -0.686 176.109 176.870 -0.126 0.000 1.010 34 L CA -0.553 54.010 54.840 -0.463 0.000 0.813 34 L CB 1.742 43.225 42.059 -0.960 0.000 1.315 34 L HN 0.020 nan 8.230 nan 0.000 0.445 35 A N 1.603 124.283 122.820 -0.234 0.000 2.609 35 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 35 A C -2.521 174.777 177.584 -0.476 0.000 1.096 35 A CA -0.501 51.444 52.037 -0.154 0.000 0.684 35 A CB 1.135 20.101 19.000 -0.057 0.000 1.282 35 A HN 0.669 nan 8.150 nan 0.000 0.412 36 W N -0.110 121.087 121.300 -0.173 0.000 2.839 36 W HA 0.698 5.358 4.660 0.000 0.000 0.334 36 W C -1.268 175.142 176.519 -0.181 0.000 1.064 36 W CA -0.015 57.297 57.345 -0.055 0.000 1.236 36 W CB 1.607 31.069 29.460 0.003 0.000 1.405 36 W HN 0.624 nan 8.180 nan 0.000 0.478 37 Y N 1.250 121.775 120.300 0.375 0.000 2.536 37 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 37 Y C -0.013 176.007 175.900 0.200 0.000 1.000 37 Y CA -1.349 56.900 58.100 0.249 0.000 1.051 37 Y CB 2.324 40.914 38.460 0.216 0.000 1.259 37 Y HN 0.327 nan 8.280 nan 0.000 0.468 38 Q N 2.366 122.262 119.800 0.161 0.000 2.342 38 Q HA 0.438 4.778 4.340 -0.000 0.000 0.267 38 Q C -1.705 174.230 176.000 -0.108 0.000 1.038 38 Q CA -0.925 54.709 55.803 -0.282 0.000 0.832 38 Q CB 2.278 30.766 28.738 -0.417 0.000 1.323 38 Q HN 0.821 nan 8.270 nan 0.000 0.448 39 Q N 2.999 122.705 119.800 -0.156 0.000 2.309 39 Q HA 0.326 4.666 4.340 -0.000 0.000 0.270 39 Q C -1.273 174.694 176.000 -0.054 0.000 1.023 39 Q CA -0.770 55.020 55.803 -0.022 0.000 0.758 39 Q CB 1.411 30.230 28.738 0.134 0.000 1.247 39 Q HN 0.420 nan 8.270 nan 0.000 0.455 40 K N 3.793 124.176 120.400 -0.028 0.000 2.174 40 K HA 0.374 4.694 4.320 -0.000 0.000 0.275 40 K C -2.497 174.108 176.600 0.009 0.000 1.015 40 K CA -2.041 54.243 56.287 -0.004 0.000 0.933 40 K CB 0.831 33.338 32.500 0.012 0.000 1.025 40 K HN 0.478 nan 8.250 nan 0.000 0.463 41 P HA -0.103 nan 4.420 nan 0.000 0.257 41 P C 0.400 177.708 177.300 0.013 0.000 1.162 41 P CA 1.071 64.185 63.100 0.023 0.000 0.762 41 P CB 0.179 31.899 31.700 0.034 0.000 0.753 42 G N 1.823 110.626 108.800 0.006 0.000 2.198 42 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 42 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 42 G C -0.122 174.772 174.900 -0.009 0.000 1.025 42 G CA -0.226 44.873 45.100 -0.003 0.000 0.769 42 G HN 0.587 nan 8.290 nan 0.000 0.507 43 Q N -1.178 118.615 119.800 -0.012 0.000 2.456 43 Q HA 0.717 5.057 4.340 -0.000 0.000 0.283 43 Q C 0.217 176.197 176.000 -0.034 0.000 1.084 43 Q CA -0.469 55.324 55.803 -0.017 0.000 0.801 43 Q CB 2.078 30.814 28.738 -0.004 0.000 1.434 43 Q HN 0.791 nan 8.270 nan 0.000 0.419 44 A N 1.744 124.541 122.820 -0.039 0.000 2.406 44 A HA 0.465 4.785 4.320 -0.000 0.000 0.243 44 A C -2.251 175.301 177.584 -0.053 0.000 1.082 44 A CA -0.825 51.173 52.037 -0.064 0.000 0.786 44 A CB -0.485 18.482 19.000 -0.055 0.000 1.029 44 A HN 0.352 nan 8.150 nan 0.000 0.495 45 P HA 0.257 nan 4.420 nan 0.000 0.268 45 P C -0.457 176.881 177.300 0.064 0.000 1.205 45 P CA -0.016 63.054 63.100 -0.050 0.000 0.771 45 P CB 0.440 31.990 31.700 -0.249 0.000 0.858 46 R N 2.734 123.321 120.500 0.145 0.000 2.338 46 R HA 0.421 4.760 4.340 -0.000 0.000 0.317 46 R C -0.757 175.713 176.300 0.283 0.000 0.968 46 R CA -1.033 55.163 56.100 0.161 0.000 0.849 46 R CB 0.460 30.807 30.300 0.078 0.000 1.128 46 R HN 0.352 nan 8.270 nan 0.000 0.448 47 L N 5.522 126.905 121.223 0.266 0.000 2.410 47 L HA 0.152 4.491 4.340 -0.000 0.000 0.273 47 L C -0.262 176.622 176.870 0.023 0.000 1.152 47 L CA 0.629 55.529 54.840 0.100 0.000 0.855 47 L CB 0.774 42.873 42.059 0.067 0.000 1.129 47 L HN 0.845 nan 8.230 nan 0.000 0.463 48 L N 4.510 125.713 121.223 -0.034 0.000 2.519 48 L HA 0.360 4.700 4.340 -0.000 0.000 0.194 48 L C -0.263 176.659 176.870 0.086 0.000 1.072 48 L CA -0.031 54.811 54.840 0.002 0.000 0.845 48 L CB 0.313 42.330 42.059 -0.069 0.000 1.138 48 L HN 0.459 nan 8.230 nan 0.000 0.487 49 I N -0.612 120.035 120.570 0.128 0.000 2.582 49 I HA 0.287 4.456 4.170 -0.000 0.000 0.292 49 I C -1.011 175.254 176.117 0.246 0.000 1.066 49 I CA -0.610 60.808 61.300 0.197 0.000 1.053 49 I CB 2.030 40.161 38.000 0.218 0.000 1.241 49 I HN -0.028 nan 8.210 nan 0.000 0.421 50 Y N 3.294 123.633 120.300 0.065 0.000 2.598 50 Y HA 0.926 5.476 4.550 -0.000 0.000 0.340 50 Y C 0.835 176.799 175.900 0.108 0.000 1.038 50 Y CA -0.870 57.285 58.100 0.091 0.000 1.100 50 Y CB 0.507 39.006 38.460 0.065 0.000 1.281 50 Y HN 0.867 nan 8.280 nan 0.000 0.488 51 G N 0.796 109.713 108.800 0.195 0.000 2.620 51 G HA2 0.147 4.107 3.960 -0.000 0.000 0.315 51 G HA3 0.147 4.107 3.960 -0.000 0.000 0.315 51 G C -0.196 174.715 174.900 0.017 0.000 1.179 51 G CA 1.349 46.432 45.100 -0.028 0.000 0.971 51 G HN 2.138 nan 8.290 nan 0.000 0.544 52 A N -2.407 120.413 122.820 -0.001 0.000 2.565 52 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 52 A C 0.738 178.331 177.584 0.015 0.000 1.062 52 A CA 0.803 52.914 52.037 0.122 0.000 0.723 52 A CB 0.493 19.654 19.000 0.267 0.000 1.282 52 A HN 2.440 nan 8.150 nan 0.000 0.400 53 S N -0.489 115.224 115.700 0.022 0.000 3.261 53 S HA -0.165 4.305 4.470 -0.000 0.000 0.287 53 S C 0.434 174.973 174.600 -0.103 0.000 1.281 53 S CA 1.457 59.636 58.200 -0.034 0.000 1.053 53 S CB -1.875 61.309 63.200 -0.027 0.000 1.251 53 S HN 2.148 nan 8.310 nan 0.000 0.659 54 S N 1.041 116.616 115.700 -0.208 0.000 2.488 54 S HA 0.487 4.957 4.470 -0.000 0.000 0.310 54 S C 0.010 174.425 174.600 -0.308 0.000 1.093 54 S CA -0.670 57.288 58.200 -0.404 0.000 1.129 54 S CB 0.539 63.200 63.200 -0.898 0.000 0.989 54 S HN 0.444 nan 8.310 nan 0.000 0.479 55 R N 3.395 123.859 120.500 -0.060 0.000 2.484 55 R HA 0.351 4.691 4.340 -0.000 0.000 0.293 55 R C 0.481 176.931 176.300 0.250 0.000 1.023 55 R CA 0.064 56.220 56.100 0.094 0.000 1.037 55 R CB 0.221 30.574 30.300 0.090 0.000 0.951 55 R HN 0.731 nan 8.270 nan 0.000 0.418 56 A N 6.681 129.686 122.820 0.308 0.000 2.425 56 A HA 0.288 4.608 4.320 -0.000 0.000 0.242 56 A C -2.056 175.627 177.584 0.165 0.000 1.077 56 A CA -1.305 50.902 52.037 0.284 0.000 0.781 56 A CB -0.021 19.073 19.000 0.157 0.000 1.020 56 A HN 0.592 nan 8.150 nan 0.000 0.494 57 P HA 0.092 nan 4.420 nan 0.000 0.268 57 P C 1.139 178.488 177.300 0.081 0.000 1.189 57 P CA 2.006 65.155 63.100 0.081 0.000 0.771 57 P CB 0.301 32.029 31.700 0.046 0.000 0.822 58 G N 1.444 110.289 108.800 0.075 0.000 2.200 58 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.268 58 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.268 58 G C 0.254 175.216 174.900 0.104 0.000 0.986 58 G CA -0.190 44.956 45.100 0.077 0.000 0.677 58 G HN 0.458 nan 8.290 nan 0.000 0.532 59 I N 1.342 121.988 120.570 0.128 0.000 2.395 59 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 59 I C -1.423 174.812 176.117 0.196 0.000 1.023 59 I CA -2.950 58.464 61.300 0.190 0.000 1.350 59 I CB 0.587 38.707 38.000 0.200 0.000 1.409 59 I HN -0.145 nan 8.210 nan 0.000 0.507 60 P HA -0.000 nan 4.420 nan 0.000 0.269 60 P C 0.563 177.890 177.300 0.044 0.000 1.211 60 P CA -0.004 63.151 63.100 0.091 0.000 0.781 60 P CB 0.825 32.528 31.700 0.004 0.000 0.877 61 D N 1.365 121.747 120.400 -0.030 0.000 2.144 61 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 61 D C 1.759 177.997 176.300 -0.104 0.000 0.978 61 D CA 1.106 55.082 54.000 -0.041 0.000 0.833 61 D CB -0.144 40.630 40.800 -0.044 0.000 0.961 61 D HN 0.514 nan 8.370 nan 0.000 0.470 62 R N 0.390 120.750 120.500 -0.233 0.000 2.303 62 R HA -0.083 4.257 4.340 -0.000 0.000 0.225 62 R C 0.453 176.537 176.300 -0.360 0.000 1.114 62 R CA 0.518 56.417 56.100 -0.334 0.000 1.007 62 R CB -0.766 29.258 30.300 -0.460 0.000 0.861 62 R HN 0.093 nan 8.270 nan 0.000 0.471 63 F N 2.472 122.385 119.950 -0.062 0.000 2.375 63 F HA 0.224 4.751 4.527 -0.000 0.000 0.362 63 F C 0.060 175.802 175.800 -0.098 0.000 1.129 63 F CA -0.869 57.078 58.000 -0.089 0.000 1.154 63 F CB 1.273 40.248 39.000 -0.042 0.000 1.205 63 F HN 0.031 nan 8.300 nan 0.000 0.513 64 S N 1.721 117.443 115.700 0.037 0.000 2.532 64 S HA 0.834 5.304 4.470 -0.000 0.000 0.299 64 S C -0.165 174.368 174.600 -0.112 0.000 1.105 64 S CA -0.938 57.242 58.200 -0.033 0.000 1.018 64 S CB 1.722 64.892 63.200 -0.051 0.000 1.021 64 S HN 0.683 nan 8.310 nan 0.000 0.483 65 G N 0.825 109.567 108.800 -0.097 0.000 2.552 65 G HA2 0.817 4.777 3.960 -0.000 0.000 0.324 65 G HA3 0.817 4.777 3.960 -0.000 0.000 0.324 65 G C -0.547 174.336 174.900 -0.029 0.000 1.217 65 G CA -0.526 44.499 45.100 -0.123 0.000 0.989 65 G HN 1.695 nan 8.290 nan 0.000 0.490 66 S N -2.160 113.568 115.700 0.046 0.000 2.633 66 S HA 0.799 5.269 4.470 -0.000 0.000 0.271 66 S C -0.302 174.354 174.600 0.094 0.000 1.112 66 S CA 0.472 58.700 58.200 0.047 0.000 0.828 66 S CB 1.223 64.413 63.200 -0.015 0.000 1.086 66 S HN 2.772 nan 8.310 nan 0.000 0.461 67 G N 0.166 108.956 108.800 -0.016 0.000 2.423 67 G HA2 0.496 4.456 3.960 -0.000 0.000 0.684 67 G HA3 0.496 4.456 3.960 -0.000 0.000 0.684 67 G C -0.502 174.168 174.900 -0.382 0.000 1.309 67 G CA 0.345 45.314 45.100 -0.219 0.000 0.950 67 G HN 2.572 nan 8.290 nan 0.000 0.587 68 S N -1.514 113.737 115.700 -0.748 0.000 2.636 68 S HA 0.944 5.414 4.470 -0.000 0.000 0.268 68 S C 1.281 175.505 174.600 -0.627 0.000 1.159 68 S CA 0.697 58.565 58.200 -0.554 0.000 0.815 68 S CB 1.153 64.235 63.200 -0.195 0.000 1.130 68 S HN 3.058 nan 8.310 nan 0.000 0.471 69 G N 1.466 110.141 108.800 -0.208 0.000 2.815 69 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.326 69 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.326 69 G C 1.016 175.930 174.900 0.024 0.000 1.191 69 G CA 2.189 47.244 45.100 -0.074 0.000 0.965 69 G HN 2.232 nan 8.290 nan 0.000 0.564 70 T N -2.832 111.690 114.554 -0.054 0.000 2.964 70 T HA 0.352 4.702 4.350 -0.000 0.000 0.249 70 T C 0.244 175.019 174.700 0.125 0.000 1.000 70 T CA 1.050 63.219 62.100 0.116 0.000 0.992 70 T CB 0.594 69.503 68.868 0.068 0.000 1.087 70 T HN 0.457 nan 8.240 nan 0.000 0.489 71 D N 1.528 121.851 120.400 -0.130 0.000 2.349 71 D HA 0.513 5.153 4.640 -0.000 0.000 0.232 71 D C -1.316 174.863 176.300 -0.203 0.000 1.071 71 D CA -0.256 53.723 54.000 -0.035 0.000 0.832 71 D CB 1.112 41.890 40.800 -0.036 0.000 1.086 71 D HN 0.238 nan 8.370 nan 0.000 0.504 72 F N 0.503 120.540 119.950 0.145 0.000 2.546 72 F HA 0.470 4.997 4.527 -0.000 0.000 0.320 72 F C 0.768 176.746 175.800 0.297 0.000 1.076 72 F CA -0.824 57.310 58.000 0.223 0.000 0.928 72 F CB 2.131 41.312 39.000 0.301 0.000 1.189 72 F HN 0.011 nan 8.300 nan 0.000 0.465 73 T N 0.478 115.238 114.554 0.343 0.000 2.916 73 T HA 0.669 5.019 4.350 -0.000 0.000 0.298 73 T C -1.496 173.029 174.700 -0.292 0.000 1.031 73 T CA -0.694 61.447 62.100 0.068 0.000 0.993 73 T CB 1.600 70.468 68.868 0.000 0.000 1.045 73 T HN 0.604 nan 8.240 nan 0.000 0.454 74 L N 3.378 124.125 121.223 -0.794 0.000 2.296 74 L HA 0.766 5.106 4.340 -0.000 0.000 0.286 74 L C -0.018 176.528 176.870 -0.539 0.000 1.023 74 L CA 0.022 54.246 54.840 -1.028 0.000 0.812 74 L CB 1.662 42.579 42.059 -1.903 0.000 1.223 74 L HN 1.069 nan 8.230 nan 0.000 0.421 75 T N 3.174 117.525 114.554 -0.339 0.000 2.840 75 T HA 0.582 4.932 4.350 -0.000 0.000 0.287 75 T C -0.306 174.307 174.700 -0.145 0.000 0.991 75 T CA -0.455 61.514 62.100 -0.218 0.000 0.964 75 T CB 0.587 69.361 68.868 -0.157 0.000 0.954 75 T HN 0.437 nan 8.240 nan 0.000 0.438 76 I N 4.232 124.714 120.570 -0.148 0.000 2.287 76 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 76 I C 1.769 177.783 176.117 -0.172 0.000 1.069 76 I CA -0.764 60.448 61.300 -0.147 0.000 1.237 76 I CB 1.105 39.032 38.000 -0.121 0.000 1.418 76 I HN 0.923 nan 8.210 nan 0.000 0.481 77 S N 5.946 121.542 115.700 -0.173 0.000 2.363 77 S HA -0.059 4.411 4.470 -0.000 0.000 0.218 77 S C 1.227 175.754 174.600 -0.123 0.000 1.035 77 S CA 0.761 58.881 58.200 -0.134 0.000 1.043 77 S CB -0.033 63.094 63.200 -0.122 0.000 0.986 77 S HN 0.557 nan 8.310 nan 0.000 0.423 78 R N 1.596 122.011 120.500 -0.142 0.000 2.278 78 R HA 0.423 4.763 4.340 -0.000 0.000 0.322 78 R C -1.103 175.125 176.300 -0.120 0.000 1.058 78 R CA -0.308 55.729 56.100 -0.105 0.000 0.991 78 R CB 0.468 30.714 30.300 -0.089 0.000 1.140 78 R HN 0.480 nan 8.270 nan 0.000 0.518 79 L N 3.713 124.881 121.223 -0.091 0.000 2.638 79 L HA -0.033 4.307 4.340 -0.000 0.000 0.273 79 L C 0.686 177.587 176.870 0.052 0.000 1.147 79 L CA 0.507 55.292 54.840 -0.093 0.000 0.941 79 L CB 0.071 42.057 42.059 -0.122 0.000 1.251 79 L HN 0.289 nan 8.230 nan 0.000 0.479 80 E N 5.467 125.688 120.200 0.035 0.000 2.312 80 E HA 0.201 4.550 4.350 -0.000 0.000 0.259 80 E C -1.592 175.210 176.600 0.336 0.000 1.122 80 E CA -1.616 54.861 56.400 0.129 0.000 0.922 80 E CB 0.686 30.420 29.700 0.056 0.000 1.109 80 E HN 0.195 nan 8.360 nan 0.000 0.442 81 P HA -0.117 nan 4.420 nan 0.000 0.217 81 P C 0.060 177.599 177.300 0.398 0.000 1.151 81 P CA 1.042 64.354 63.100 0.354 0.000 0.828 81 P CB 0.193 31.963 31.700 0.116 0.000 0.788 82 E N -0.625 119.728 120.200 0.255 0.000 2.301 82 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 82 E C -0.166 176.593 176.600 0.266 0.000 1.171 82 E CA 0.574 57.109 56.400 0.225 0.000 1.142 82 E CB -0.689 29.106 29.700 0.158 0.000 1.218 82 E HN 0.244 nan 8.360 nan 0.000 0.448 83 D N -0.131 120.451 120.400 0.304 0.000 2.489 83 D HA 0.099 4.739 4.640 -0.000 0.000 0.231 83 D C -0.516 175.874 176.300 0.150 0.000 1.114 83 D CA -0.101 54.046 54.000 0.245 0.000 0.842 83 D CB 0.093 40.936 40.800 0.072 0.000 1.133 83 D HN 0.115 nan 8.370 nan 0.000 0.506 84 F N 1.694 121.766 119.950 0.204 0.000 2.464 84 F HA 0.543 5.070 4.527 -0.000 0.000 0.353 84 F C 0.880 176.763 175.800 0.139 0.000 1.191 84 F CA -0.319 57.792 58.000 0.184 0.000 1.147 84 F CB 0.431 39.502 39.000 0.118 0.000 1.294 84 F HN -0.151 nan 8.300 nan 0.000 0.583 85 A N 1.454 124.417 122.820 0.238 0.000 3.963 85 A HA 0.810 5.130 4.320 -0.000 0.000 0.283 85 A C -1.390 176.164 177.584 -0.050 0.000 1.085 85 A CA -0.687 51.381 52.037 0.052 0.000 0.591 85 A CB 0.486 19.441 19.000 -0.075 0.000 1.632 85 A HN 0.121 nan 8.150 nan 0.000 0.761 86 V N 0.277 120.058 119.914 -0.222 0.000 2.472 86 V HA 0.560 4.680 4.120 -0.000 0.000 0.290 86 V C -1.333 174.435 176.094 -0.544 0.000 1.037 86 V CA -0.156 61.975 62.300 -0.282 0.000 0.908 86 V CB 0.627 32.305 31.823 -0.242 0.000 0.985 86 V HN 0.604 nan 8.190 nan 0.000 0.454 87 Y N 3.483 123.646 120.300 -0.229 0.000 2.331 87 Y HA 0.652 5.202 4.550 -0.000 0.000 0.334 87 Y C -0.567 175.257 175.900 -0.127 0.000 0.960 87 Y CA -0.599 57.471 58.100 -0.050 0.000 1.130 87 Y CB 1.620 40.150 38.460 0.117 0.000 1.164 87 Y HN 0.559 nan 8.280 nan 0.000 0.458 88 Y N 1.714 122.210 120.300 0.328 0.000 2.468 88 Y HA 0.576 5.126 4.550 -0.000 0.000 0.342 88 Y C 0.133 176.104 175.900 0.117 0.000 1.021 88 Y CA -1.439 56.797 58.100 0.226 0.000 1.079 88 Y CB 1.325 39.896 38.460 0.184 0.000 1.226 88 Y HN 0.667 nan 8.280 nan 0.000 0.460 89 c N 1.506 120.100 118.600 -0.009 0.000 2.358 89 c HA 0.728 5.298 4.570 -0.000 0.000 0.342 89 c C -0.510 173.488 174.090 -0.154 0.000 1.234 89 c CA -0.776 55.240 56.329 -0.521 0.000 1.969 89 c CB 0.832 42.736 42.510 -1.010 0.000 2.346 89 c HN 0.901 nan 8.230 nan 0.000 0.525 90 Q N 1.987 121.670 119.800 -0.194 0.000 2.365 90 Q HA 0.592 4.932 4.340 -0.000 0.000 0.269 90 Q C -1.133 174.745 176.000 -0.205 0.000 1.061 90 Q CA -0.132 55.533 55.803 -0.230 0.000 0.816 90 Q CB 2.040 30.705 28.738 -0.121 0.000 1.325 90 Q HN 0.944 nan 8.270 nan 0.000 0.446 91 Q N 1.683 121.354 119.800 -0.216 0.000 2.345 91 Q HA 0.390 4.730 4.340 -0.000 0.000 0.268 91 Q C -1.344 174.664 176.000 0.014 0.000 1.054 91 Q CA -0.521 55.184 55.803 -0.164 0.000 0.835 91 Q CB 1.037 29.643 28.738 -0.218 0.000 1.339 91 Q HN 0.694 nan 8.270 nan 0.000 0.447 92 Y N -0.538 119.701 120.300 -0.101 0.000 2.712 92 Y HA 0.749 5.299 4.550 -0.000 0.000 0.250 92 Y C 0.690 176.507 175.900 -0.138 0.000 1.101 92 Y CA -0.491 57.562 58.100 -0.078 0.000 1.118 92 Y CB -0.227 38.230 38.460 -0.004 0.000 1.203 92 Y HN 0.687 nan 8.280 nan 0.000 0.587 93 A N 0.019 122.656 122.820 -0.306 0.000 2.021 93 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 93 A C 0.537 177.911 177.584 -0.350 0.000 1.163 93 A CA 1.366 53.044 52.037 -0.597 0.000 0.676 93 A CB 0.096 18.803 19.000 -0.488 0.000 0.818 93 A HN 0.500 nan 8.150 nan 0.000 0.453 94 D N -0.415 119.870 120.400 -0.191 0.000 2.855 94 D HA 0.233 4.873 4.640 -0.000 0.000 0.241 94 D C -1.030 175.222 176.300 -0.080 0.000 1.277 94 D CA -0.226 53.698 54.000 -0.127 0.000 0.918 94 D CB 1.671 42.405 40.800 -0.109 0.000 1.462 94 D HN 0.008 nan 8.370 nan 0.000 0.559 95 S N 3.836 119.501 115.700 -0.060 0.000 2.558 95 S HA 0.237 4.707 4.470 -0.000 0.000 0.288 95 S C -2.090 172.487 174.600 -0.039 0.000 1.318 95 S CA -0.602 57.574 58.200 -0.041 0.000 1.056 95 S CB 0.603 63.785 63.200 -0.030 0.000 0.853 95 S HN 0.414 nan 8.310 nan 0.000 0.505 96 P HA 0.335 nan 4.420 nan 0.000 0.281 96 P C -0.228 177.040 177.300 -0.053 0.000 1.264 96 P CA -0.724 62.356 63.100 -0.033 0.000 0.824 96 P CB 0.533 32.221 31.700 -0.021 0.000 1.092 97 I N 0.947 121.477 120.570 -0.065 0.000 2.813 97 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 97 I C 0.871 176.881 176.117 -0.178 0.000 1.196 97 I CA 1.209 62.429 61.300 -0.133 0.000 1.421 97 I CB 0.377 38.277 38.000 -0.167 0.000 1.365 97 I HN 0.491 nan 8.210 nan 0.000 0.591 98 T N 2.719 117.109 114.554 -0.275 0.000 2.993 98 T HA 0.564 4.914 4.350 -0.000 0.000 0.312 98 T C -0.675 173.850 174.700 -0.291 0.000 1.115 98 T CA -0.778 61.208 62.100 -0.190 0.000 1.027 98 T CB 1.049 69.877 68.868 -0.067 0.000 1.116 98 T HN 0.178 nan 8.240 nan 0.000 0.464 99 F N 1.054 120.980 119.950 -0.040 0.000 2.403 99 F HA 0.794 5.321 4.527 -0.000 0.000 0.326 99 F C 1.413 177.217 175.800 0.006 0.000 1.099 99 F CA -0.434 57.548 58.000 -0.030 0.000 1.036 99 F CB 0.819 39.767 39.000 -0.088 0.000 1.336 99 F HN 0.969 nan 8.300 nan 0.000 0.497 100 G N -0.492 108.483 108.800 0.291 0.000 2.488 100 G HA2 0.351 4.311 3.960 -0.000 0.000 0.318 100 G HA3 0.351 4.311 3.960 -0.000 0.000 0.318 100 G C 0.011 175.074 174.900 0.272 0.000 1.188 100 G CA -0.525 44.697 45.100 0.203 0.000 0.944 100 G HN 0.562 nan 8.290 nan 0.000 0.495 101 Q N 0.001 119.912 119.800 0.185 0.000 2.515 101 Q HA 0.224 4.564 4.340 -0.000 0.000 0.212 101 Q C 0.853 176.969 176.000 0.193 0.000 0.970 101 Q CA 0.807 56.716 55.803 0.177 0.000 0.941 101 Q CB -0.729 28.073 28.738 0.106 0.000 0.998 101 Q HN 1.798 nan 8.270 nan 0.000 0.518 102 G N -0.131 108.774 108.800 0.174 0.000 2.746 102 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.685 102 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.685 102 G C -0.928 173.921 174.900 -0.084 0.000 1.350 102 G CA -0.294 44.700 45.100 -0.175 0.000 0.837 102 G HN 0.331 nan 8.290 nan 0.000 0.564 103 T N 0.223 114.698 114.554 -0.130 0.000 3.032 103 T HA 0.560 4.910 4.350 -0.000 0.000 0.312 103 T C -0.005 174.713 174.700 0.029 0.000 1.078 103 T CA -0.651 61.460 62.100 0.019 0.000 1.028 103 T CB 1.720 70.660 68.868 0.121 0.000 1.091 103 T HN 0.782 nan 8.240 nan 0.000 0.457 104 R N 3.248 123.778 120.500 0.050 0.000 2.198 104 R HA 0.534 4.874 4.340 -0.000 0.000 0.339 104 R C -1.091 175.295 176.300 0.143 0.000 1.020 104 R CA -0.723 55.425 56.100 0.081 0.000 0.864 104 R CB 0.208 30.544 30.300 0.059 0.000 1.105 104 R HN 0.424 nan 8.270 nan 0.000 0.463 105 L N 5.421 126.767 121.223 0.205 0.000 2.264 105 L HA 0.342 4.681 4.340 -0.000 0.000 0.287 105 L C -0.621 176.452 176.870 0.339 0.000 1.039 105 L CA 0.000 54.974 54.840 0.222 0.000 0.829 105 L CB 0.967 43.130 42.059 0.174 0.000 1.211 105 L HN 0.679 nan 8.230 nan 0.000 0.427 106 E N 5.556 125.985 120.200 0.381 0.000 2.359 106 E HA 0.292 4.642 4.350 -0.000 0.000 0.266 106 E C -0.885 175.975 176.600 0.433 0.000 0.920 106 E CA -0.843 55.821 56.400 0.441 0.000 0.788 106 E CB 1.637 31.545 29.700 0.347 0.000 1.279 106 E HN 0.403 nan 8.360 nan 0.000 0.438 107 I N 2.284 122.913 120.570 0.098 0.000 2.668 107 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 107 I C 0.901 176.995 176.117 -0.038 0.000 1.168 107 I CA 0.508 61.676 61.300 -0.219 0.000 1.424 107 I CB -0.122 37.599 38.000 -0.463 0.000 1.377 107 I HN 0.423 nan 8.210 nan 0.000 0.560 108 K N 8.433 128.817 120.400 -0.027 0.000 2.234 108 K HA 0.452 4.772 4.320 -0.000 0.000 0.277 108 K C -0.447 175.989 176.600 -0.275 0.000 1.038 108 K CA -0.483 55.775 56.287 -0.049 0.000 0.888 108 K CB 1.082 33.634 32.500 0.087 0.000 1.091 108 K HN 0.717 nan 8.250 nan 0.000 0.467 109 R N 0.219 120.350 120.500 -0.614 0.000 2.817 109 R HA 0.293 4.633 4.340 -0.000 0.000 0.268 109 R C -0.796 175.236 176.300 -0.447 0.000 1.027 109 R CA -0.876 54.930 56.100 -0.490 0.000 0.928 109 R CB 0.065 30.064 30.300 -0.501 0.000 1.228 109 R HN 0.519 nan 8.270 nan 0.000 0.469 110 T N -0.603 113.815 114.554 -0.228 0.000 2.933 110 T HA 0.207 4.557 4.350 -0.000 0.000 0.306 110 T C 0.976 175.639 174.700 -0.061 0.000 1.045 110 T CA -0.339 61.699 62.100 -0.103 0.000 1.143 110 T CB 0.193 69.023 68.868 -0.062 0.000 1.003 110 T HN 0.837 nan 8.240 nan 0.000 0.540 111 V N 0.679 120.637 119.914 0.074 0.000 3.032 111 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 111 V C 0.346 176.510 176.094 0.118 0.000 1.097 111 V CA -0.377 62.042 62.300 0.199 0.000 1.191 111 V CB -0.705 31.244 31.823 0.210 0.000 0.964 111 V HN 1.478 nan 8.190 nan 0.000 0.494 112 A N 3.157 126.069 122.820 0.152 0.000 2.539 112 A HA 0.936 5.256 4.320 -0.000 0.000 0.296 112 A C -0.156 177.447 177.584 0.032 0.000 1.073 112 A CA -0.492 51.593 52.037 0.080 0.000 0.700 112 A CB 1.547 20.596 19.000 0.083 0.000 1.296 112 A HN 2.287 nan 8.150 nan 0.000 0.405 113 A N 2.259 125.070 122.820 -0.015 0.000 2.331 113 A HA 0.757 5.077 4.320 -0.000 0.000 0.283 113 A C -2.491 175.060 177.584 -0.055 0.000 1.142 113 A CA -1.572 50.409 52.037 -0.094 0.000 0.812 113 A CB -0.030 18.919 19.000 -0.085 0.000 1.074 113 A HN 0.539 nan 8.150 nan 0.000 0.497 114 P HA 0.163 nan 4.420 nan 0.000 0.286 114 P C -0.534 176.659 177.300 -0.178 0.000 1.321 114 P CA -0.092 62.933 63.100 -0.126 0.000 0.790 114 P CB 0.878 32.316 31.700 -0.437 0.000 0.897 115 S N 3.050 118.678 115.700 -0.120 0.000 3.024 115 S HA 0.128 4.598 4.470 -0.000 0.000 0.316 115 S C 1.048 175.292 174.600 -0.593 0.000 1.197 115 S CA -0.581 57.438 58.200 -0.300 0.000 1.097 115 S CB -0.941 62.209 63.200 -0.082 0.000 1.471 115 S HN 0.387 nan 8.310 nan 0.000 0.543 116 V N 1.149 120.712 119.914 -0.584 0.000 2.872 116 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 116 V C -0.432 175.171 176.094 -0.819 0.000 1.072 116 V CA -0.098 61.895 62.300 -0.513 0.000 1.148 116 V CB -0.349 31.270 31.823 -0.340 0.000 0.954 116 V HN 0.492 nan 8.190 nan 0.000 0.490 117 F N 3.659 123.616 119.950 0.013 0.000 2.915 117 F HA 0.525 5.052 4.527 -0.000 0.000 0.350 117 F C -0.195 175.677 175.800 0.120 0.000 1.248 117 F CA -0.957 57.081 58.000 0.064 0.000 1.084 117 F CB 1.106 40.234 39.000 0.213 0.000 1.391 117 F HN 0.361 nan 8.300 nan 0.000 0.548 118 I N 3.030 123.659 120.570 0.098 0.000 2.720 118 I HA 0.242 4.411 4.170 -0.000 0.000 0.287 118 I C -0.536 175.550 176.117 -0.053 0.000 1.090 118 I CA -0.075 61.194 61.300 -0.053 0.000 1.384 118 I CB 0.846 38.640 38.000 -0.343 0.000 1.420 118 I HN 0.337 nan 8.210 nan 0.000 0.575 119 F N 5.632 125.441 119.950 -0.235 0.000 2.547 119 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 119 F C -2.181 173.521 175.800 -0.163 0.000 1.121 119 F CA -1.907 56.003 58.000 -0.150 0.000 0.911 119 F CB 2.133 41.112 39.000 -0.036 0.000 1.179 119 F HN 0.226 nan 8.300 nan 0.000 0.443 120 P HA 0.311 nan 4.420 nan 0.000 0.296 120 P C -2.775 174.649 177.300 0.207 0.000 1.301 120 P CA -1.901 61.340 63.100 0.235 0.000 0.862 120 P CB 1.242 33.137 31.700 0.325 0.000 1.046 121 P HA -0.020 nan 4.420 nan 0.000 0.265 121 P C 0.358 177.724 177.300 0.110 0.000 1.187 121 P CA 0.346 63.494 63.100 0.079 0.000 0.766 121 P CB 0.441 32.111 31.700 -0.050 0.000 0.820 122 S N 1.166 116.914 115.700 0.081 0.000 2.584 122 S HA 0.014 4.484 4.470 -0.000 0.000 0.270 122 S C 1.197 175.841 174.600 0.074 0.000 1.346 122 S CA -0.441 57.806 58.200 0.078 0.000 1.018 122 S CB -0.002 63.234 63.200 0.060 0.000 0.899 122 S HN 0.354 nan 8.310 nan 0.000 0.542 123 D N 1.715 122.157 120.400 0.071 0.000 2.178 123 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 123 D C 1.453 177.784 176.300 0.051 0.000 0.974 123 D CA 0.987 55.026 54.000 0.066 0.000 0.841 123 D CB -0.110 40.724 40.800 0.057 0.000 0.953 123 D HN 0.781 nan 8.370 nan 0.000 0.478 124 E N 0.325 120.550 120.200 0.042 0.000 2.478 124 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 124 E C 1.795 178.411 176.600 0.026 0.000 1.046 124 E CA 0.346 56.765 56.400 0.031 0.000 0.870 124 E CB 0.252 29.968 29.700 0.026 0.000 0.818 124 E HN 0.256 nan 8.360 nan 0.000 0.527 125 Q N -0.475 119.342 119.800 0.029 0.000 2.431 125 Q HA 0.070 4.410 4.340 -0.000 0.000 0.244 125 Q C 1.927 177.940 176.000 0.023 0.000 0.880 125 Q CA -0.124 55.689 55.803 0.017 0.000 0.954 125 Q CB 0.359 29.099 28.738 0.004 0.000 1.105 125 Q HN 0.288 nan 8.270 nan 0.000 0.558 126 L N 0.808 122.059 121.223 0.046 0.000 2.217 126 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 126 L C 2.128 179.042 176.870 0.073 0.000 1.107 126 L CA 0.862 55.747 54.840 0.076 0.000 0.783 126 L CB -0.061 42.076 42.059 0.131 0.000 0.919 126 L HN 0.053 nan 8.230 nan 0.000 0.442 127 K N -0.577 119.857 120.400 0.056 0.000 2.525 127 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 127 K C 0.362 176.984 176.600 0.037 0.000 1.029 127 K CA 0.018 56.333 56.287 0.047 0.000 1.029 127 K CB 0.276 32.799 32.500 0.039 0.000 0.814 127 K HN 0.162 nan 8.250 nan 0.000 0.503 128 S N -2.525 113.195 115.700 0.034 0.000 2.801 128 S HA 0.370 4.840 4.470 -0.000 0.000 0.312 128 S C 1.054 175.670 174.600 0.026 0.000 1.112 128 S CA -0.604 57.611 58.200 0.024 0.000 0.943 128 S CB 1.333 64.541 63.200 0.014 0.000 1.269 128 S HN 0.276 nan 8.310 nan 0.000 0.558 129 G N 1.127 109.937 108.800 0.016 0.000 2.484 129 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 129 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 129 G C 0.761 175.665 174.900 0.007 0.000 1.219 129 G CA 1.347 46.456 45.100 0.016 0.000 0.791 129 G HN 0.815 nan 8.290 nan 0.000 0.550 130 T N -1.608 112.939 114.554 -0.013 0.000 2.748 130 T HA 0.517 4.867 4.350 -0.000 0.000 0.304 130 T C -0.213 174.446 174.700 -0.068 0.000 1.041 130 T CA 0.139 62.215 62.100 -0.041 0.000 1.033 130 T CB 1.625 70.464 68.868 -0.048 0.000 0.995 130 T HN 1.065 nan 8.240 nan 0.000 0.536 131 A N 1.736 124.478 122.820 -0.130 0.000 2.611 131 A HA 0.575 4.895 4.320 -0.000 0.000 0.282 131 A C 0.069 177.509 177.584 -0.240 0.000 1.114 131 A CA -0.796 51.106 52.037 -0.224 0.000 0.800 131 A CB 0.690 19.432 19.000 -0.430 0.000 1.325 131 A HN 1.214 nan 8.150 nan 0.000 0.411 132 S N 1.482 117.083 115.700 -0.165 0.000 2.404 132 S HA 0.540 5.010 4.470 -0.000 0.000 0.309 132 S C -0.168 174.361 174.600 -0.118 0.000 1.076 132 S CA -0.537 57.574 58.200 -0.148 0.000 1.095 132 S CB 0.732 63.874 63.200 -0.095 0.000 0.972 132 S HN 0.834 nan 8.310 nan 0.000 0.484 133 V N 4.585 124.399 119.914 -0.168 0.000 2.348 133 V HA 0.316 4.436 4.120 -0.000 0.000 0.270 133 V C 0.186 176.347 176.094 0.112 0.000 1.037 133 V CA -0.744 61.540 62.300 -0.026 0.000 0.872 133 V CB 0.709 32.486 31.823 -0.078 0.000 1.002 133 V HN 0.797 nan 8.190 nan 0.000 0.464 134 V N 4.045 124.077 119.914 0.197 0.000 2.567 134 V HA 0.459 4.578 4.120 -0.000 0.000 0.289 134 V C 0.102 176.376 176.094 0.300 0.000 1.049 134 V CA -0.394 62.011 62.300 0.176 0.000 0.969 134 V CB 1.664 33.415 31.823 -0.119 0.000 0.995 134 V HN 1.016 nan 8.190 nan 0.000 0.471 135 c N 6.443 125.191 118.600 0.247 0.000 2.516 135 c HA 0.727 5.297 4.570 -0.000 0.000 0.338 135 c C -0.694 173.434 174.090 0.064 0.000 1.132 135 c CA -0.485 55.905 56.329 0.102 0.000 1.310 135 c CB 0.399 42.805 42.510 -0.173 0.000 1.898 135 c HN 0.863 nan 8.230 nan 0.000 0.452 136 L N 4.957 126.237 121.223 0.095 0.000 2.376 136 L HA 0.821 5.161 4.340 -0.000 0.000 0.267 136 L C -0.690 176.200 176.870 0.034 0.000 1.035 136 L CA -0.501 54.400 54.840 0.101 0.000 0.800 136 L CB 1.571 43.767 42.059 0.229 0.000 1.290 136 L HN 0.730 nan 8.230 nan 0.000 0.462 137 L N 2.743 124.007 121.223 0.068 0.000 2.487 137 L HA 0.225 4.565 4.340 -0.000 0.000 0.261 137 L C 0.429 177.443 176.870 0.239 0.000 1.223 137 L CA -0.280 54.543 54.840 -0.028 0.000 0.883 137 L CB 0.984 42.874 42.059 -0.281 0.000 1.065 137 L HN 0.692 nan 8.230 nan 0.000 0.488 138 N N 2.144 120.975 118.700 0.219 0.000 2.023 138 N HA -0.188 4.552 4.740 -0.000 0.000 0.200 138 N C -0.047 175.643 175.510 0.300 0.000 1.048 138 N CA 2.027 55.238 53.050 0.268 0.000 0.872 138 N CB 0.091 38.737 38.487 0.264 0.000 1.070 138 N HN 0.655 nan 8.380 nan 0.000 0.441 139 N N -1.362 117.536 118.700 0.329 0.000 2.519 139 N HA 0.339 5.079 4.740 -0.000 0.000 0.291 139 N C -1.629 174.106 175.510 0.376 0.000 1.107 139 N CA -0.642 52.570 53.050 0.270 0.000 0.904 139 N CB 1.460 40.019 38.487 0.120 0.000 1.500 139 N HN 0.272 nan 8.380 nan 0.000 0.510 140 F N 0.192 120.209 119.950 0.112 0.000 2.950 140 F HA 0.729 5.256 4.527 -0.000 0.000 0.327 140 F C -1.615 174.380 175.800 0.324 0.000 1.197 140 F CA -1.051 57.027 58.000 0.131 0.000 0.954 140 F CB 1.518 40.554 39.000 0.060 0.000 1.442 140 F HN 0.312 nan 8.300 nan 0.000 0.509 141 Y N -0.177 120.334 120.300 0.352 0.000 2.583 141 Y HA 0.409 4.959 4.550 -0.000 0.000 0.330 141 Y C -3.053 173.082 175.900 0.392 0.000 1.185 141 Y CA -1.932 56.333 58.100 0.275 0.000 1.107 141 Y CB 2.424 40.959 38.460 0.124 0.000 1.344 141 Y HN 0.349 nan 8.280 nan 0.000 0.463 142 P HA 0.227 nan 4.420 nan 0.000 0.214 142 P C -0.510 176.574 177.300 -0.361 0.000 1.807 142 P CA 0.222 62.648 63.100 -1.122 0.000 0.921 142 P CB -0.131 30.921 31.700 -1.080 0.000 1.835 143 R N -0.529 119.946 120.500 -0.042 0.000 3.989 143 R HA -0.270 4.070 4.340 -0.000 0.000 0.335 143 R C -0.117 176.230 176.300 0.078 0.000 1.223 143 R CA 1.146 57.251 56.100 0.008 0.000 0.962 143 R CB -2.571 27.406 30.300 -0.539 0.000 1.393 143 R HN 0.142 nan 8.270 nan 0.000 0.554 144 E N 1.114 121.282 120.200 -0.053 0.000 2.594 144 E HA 0.417 4.767 4.350 -0.000 0.000 0.300 144 E C -0.339 176.139 176.600 -0.204 0.000 1.568 144 E CA 0.565 56.874 56.400 -0.152 0.000 1.811 144 E CB 0.256 29.827 29.700 -0.215 0.000 1.458 144 E HN 0.510 nan 8.360 nan 0.000 0.470 145 A N 2.224 125.019 122.820 -0.041 0.000 2.337 145 A HA 0.609 4.929 4.320 -0.000 0.000 0.329 145 A C -0.658 176.906 177.584 -0.034 0.000 1.146 145 A CA -0.905 51.093 52.037 -0.065 0.000 0.800 145 A CB 0.765 19.761 19.000 -0.007 0.000 1.220 145 A HN 0.298 nan 8.150 nan 0.000 0.472 146 K N 1.504 121.876 120.400 -0.046 0.000 2.244 146 K HA 0.693 5.013 4.320 -0.000 0.000 0.260 146 K C -1.259 175.328 176.600 -0.022 0.000 0.951 146 K CA -0.685 55.589 56.287 -0.022 0.000 0.826 146 K CB 2.126 34.613 32.500 -0.021 0.000 1.108 146 K HN 0.264 nan 8.250 nan 0.000 0.433 147 V N 2.378 122.293 119.914 0.002 0.000 2.680 147 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 147 V C -0.684 175.448 176.094 0.062 0.000 1.052 147 V CA -0.799 61.500 62.300 -0.001 0.000 0.908 147 V CB 1.728 33.550 31.823 -0.000 0.000 1.001 147 V HN 0.757 nan 8.190 nan 0.000 0.431 148 Q N 2.317 122.144 119.800 0.046 0.000 2.280 148 Q HA 0.298 4.638 4.340 -0.000 0.000 0.259 148 Q C -1.672 174.413 176.000 0.141 0.000 0.964 148 Q CA -0.548 55.339 55.803 0.139 0.000 0.844 148 Q CB 2.448 31.239 28.738 0.089 0.000 1.334 148 Q HN 0.728 nan 8.270 nan 0.000 0.423 149 W N 2.049 123.363 121.300 0.023 0.000 2.030 149 W HA 0.308 4.968 4.660 -0.000 0.000 0.360 149 W C 0.313 176.872 176.519 0.067 0.000 1.370 149 W CA -0.119 57.254 57.345 0.047 0.000 1.433 149 W CB 0.492 29.972 29.460 0.033 0.000 1.204 149 W HN 0.244 nan 8.180 nan 0.000 0.649 150 K N 1.318 121.939 120.400 0.370 0.000 2.616 150 K HA 0.323 4.643 4.320 -0.000 0.000 0.241 150 K C -1.289 175.507 176.600 0.326 0.000 0.961 150 K CA -0.864 55.578 56.287 0.258 0.000 0.942 150 K CB 1.992 34.593 32.500 0.170 0.000 1.153 150 K HN 0.247 nan 8.250 nan 0.000 0.452 151 V N 4.523 124.577 119.914 0.233 0.000 2.326 151 V HA 0.055 4.175 4.120 -0.000 0.000 0.249 151 V C 0.008 176.081 176.094 -0.035 0.000 1.114 151 V CA 0.425 62.824 62.300 0.165 0.000 1.028 151 V CB -0.614 31.200 31.823 -0.016 0.000 1.170 151 V HN 0.882 nan 8.190 nan 0.000 0.494 152 D N 5.240 125.622 120.400 -0.029 0.000 2.746 152 D HA -0.229 4.411 4.640 -0.000 0.000 0.241 152 D C 0.347 176.673 176.300 0.043 0.000 1.140 152 D CA 1.316 55.314 54.000 -0.004 0.000 0.707 152 D CB -1.164 39.706 40.800 0.118 0.000 1.034 152 D HN 1.069 nan 8.370 nan 0.000 0.423 153 N N -1.411 117.322 118.700 0.056 0.000 2.568 153 N HA -0.108 4.632 4.740 -0.000 0.000 0.277 153 N C -0.564 174.980 175.510 0.056 0.000 1.200 153 N CA 0.662 53.746 53.050 0.057 0.000 0.702 153 N CB -0.653 37.858 38.487 0.040 0.000 0.889 153 N HN 0.505 nan 8.380 nan 0.000 0.546 154 A N 0.986 123.846 122.820 0.067 0.000 2.565 154 A HA 0.581 4.901 4.320 -0.000 0.000 0.298 154 A C -0.503 177.125 177.584 0.073 0.000 1.062 154 A CA -0.747 51.325 52.037 0.058 0.000 0.723 154 A CB 0.918 19.942 19.000 0.041 0.000 1.282 154 A HN 0.173 nan 8.150 nan 0.000 0.400 155 L N 1.658 122.919 121.223 0.062 0.000 2.476 155 L HA 0.253 4.593 4.340 -0.000 0.000 0.264 155 L C 0.836 177.748 176.870 0.070 0.000 1.224 155 L CA 0.369 55.252 54.840 0.070 0.000 0.821 155 L CB 0.248 42.338 42.059 0.052 0.000 1.101 155 L HN 0.660 nan 8.230 nan 0.000 0.488 156 Q N 0.287 120.136 119.800 0.082 0.000 2.221 156 Q HA 0.405 4.745 4.340 -0.000 0.000 0.242 156 Q C -0.525 175.493 176.000 0.030 0.000 0.940 156 Q CA -0.294 55.545 55.803 0.059 0.000 0.896 156 Q CB 1.712 30.496 28.738 0.076 0.000 1.226 156 Q HN 0.553 nan 8.270 nan 0.000 0.463 157 S N -0.264 115.440 115.700 0.007 0.000 2.640 157 S HA 0.469 4.938 4.470 -0.000 0.000 0.320 157 S C 0.419 175.009 174.600 -0.017 0.000 1.097 157 S CA 0.073 58.273 58.200 0.000 0.000 1.092 157 S CB 0.302 63.504 63.200 0.003 0.000 0.988 157 S HN 0.826 nan 8.310 nan 0.000 0.470 158 G N 4.632 113.424 108.800 -0.014 0.000 2.447 158 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.293 158 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.293 158 G C 0.091 174.962 174.900 -0.048 0.000 0.894 158 G CA 0.980 46.066 45.100 -0.024 0.000 1.066 158 G HN 0.844 nan 8.290 nan 0.000 0.503 159 N N -0.825 117.831 118.700 -0.073 0.000 2.703 159 N HA 0.383 5.123 4.740 -0.000 0.000 0.283 159 N C -0.690 174.709 175.510 -0.186 0.000 1.851 159 N CA -0.319 52.655 53.050 -0.127 0.000 0.826 159 N CB 0.459 38.857 38.487 -0.148 0.000 1.239 159 N HN 0.060 nan 8.380 nan 0.000 0.495 160 S N 1.248 116.874 115.700 -0.124 0.000 2.423 160 S HA 0.179 4.649 4.470 -0.000 0.000 0.213 160 S C -0.926 173.645 174.600 -0.048 0.000 1.131 160 S CA -0.627 57.506 58.200 -0.112 0.000 1.155 160 S CB 1.319 64.501 63.200 -0.029 0.000 1.202 160 S HN 0.355 nan 8.310 nan 0.000 0.441 161 Q N 2.637 122.400 119.800 -0.062 0.000 2.360 161 Q HA 0.303 4.643 4.340 -0.000 0.000 0.254 161 Q C -0.387 175.614 176.000 0.002 0.000 0.975 161 Q CA -0.221 55.565 55.803 -0.029 0.000 0.912 161 Q CB 0.941 29.652 28.738 -0.044 0.000 1.212 161 Q HN 0.701 nan 8.270 nan 0.000 0.452 162 E N 0.867 121.083 120.200 0.026 0.000 2.279 162 E HA 0.376 4.726 4.350 -0.000 0.000 0.252 162 E C -0.899 175.727 176.600 0.043 0.000 0.894 162 E CA -0.671 55.760 56.400 0.052 0.000 0.785 162 E CB 1.212 30.964 29.700 0.087 0.000 1.237 162 E HN 0.455 nan 8.360 nan 0.000 0.418 163 S N 1.783 117.506 115.700 0.038 0.000 2.693 163 S HA 0.695 5.165 4.470 -0.000 0.000 0.276 163 S C 0.049 174.682 174.600 0.055 0.000 1.192 163 S CA -0.634 57.586 58.200 0.034 0.000 0.994 163 S CB 1.516 64.729 63.200 0.022 0.000 1.012 163 S HN 0.370 nan 8.310 nan 0.000 0.550 164 V N 0.657 120.601 119.914 0.049 0.000 2.841 164 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 164 V C 0.538 176.674 176.094 0.069 0.000 1.090 164 V CA -0.773 61.569 62.300 0.070 0.000 0.930 164 V CB 1.856 33.701 31.823 0.037 0.000 1.014 164 V HN 1.119 nan 8.190 nan 0.000 0.425 165 T N 1.857 116.471 114.554 0.099 0.000 2.732 165 T HA 0.285 4.635 4.350 -0.000 0.000 0.287 165 T C -0.081 174.715 174.700 0.160 0.000 0.993 165 T CA -0.324 61.836 62.100 0.100 0.000 0.966 165 T CB 0.720 69.641 68.868 0.087 0.000 1.047 165 T HN 0.687 nan 8.240 nan 0.000 0.527 166 E N 1.431 121.711 120.200 0.134 0.000 2.283 166 E HA 0.176 4.526 4.350 -0.000 0.000 0.271 166 E C -0.267 176.392 176.600 0.100 0.000 1.031 166 E CA -0.410 56.094 56.400 0.173 0.000 0.868 166 E CB 0.992 30.750 29.700 0.097 0.000 1.094 166 E HN 0.623 nan 8.360 nan 0.000 0.401 167 Q N 2.319 122.130 119.800 0.019 0.000 2.362 167 Q HA -0.122 4.218 4.340 -0.000 0.000 0.305 167 Q C 0.078 175.941 176.000 -0.229 0.000 1.120 167 Q CA 0.332 55.848 55.803 -0.477 0.000 1.011 167 Q CB 0.295 28.695 28.738 -0.563 0.000 1.048 167 Q HN 0.326 nan 8.270 nan 0.000 0.386 168 D N 1.819 122.092 120.400 -0.212 0.000 2.406 168 D HA -0.070 4.570 4.640 -0.000 0.000 0.234 168 D C -0.004 176.222 176.300 -0.123 0.000 1.196 168 D CA 0.403 54.330 54.000 -0.122 0.000 0.881 168 D CB 1.008 41.748 40.800 -0.099 0.000 1.205 168 D HN 0.631 nan 8.370 nan 0.000 0.453 169 S N 1.856 117.508 115.700 -0.080 0.000 2.441 169 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 169 S C 1.681 176.236 174.600 -0.075 0.000 1.043 169 S CA 0.068 58.224 58.200 -0.074 0.000 0.948 169 S CB 0.404 63.579 63.200 -0.042 0.000 0.810 169 S HN 0.443 nan 8.310 nan 0.000 0.504 170 K N 1.413 121.776 120.400 -0.062 0.000 2.044 170 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 170 K C 0.012 176.569 176.600 -0.072 0.000 1.049 170 K CA 1.296 57.550 56.287 -0.055 0.000 0.945 170 K CB -0.143 32.334 32.500 -0.038 0.000 0.724 170 K HN 0.592 nan 8.250 nan 0.000 0.440 171 D N -1.918 118.434 120.400 -0.081 0.000 2.299 171 D HA 0.165 4.805 4.640 -0.000 0.000 0.243 171 D C -0.914 175.300 176.300 -0.144 0.000 0.982 171 D CA -0.679 53.263 54.000 -0.098 0.000 0.924 171 D CB 1.878 42.634 40.800 -0.073 0.000 1.238 171 D HN -0.306 nan 8.370 nan 0.000 0.484 172 S N 0.269 115.857 115.700 -0.187 0.000 2.514 172 S HA 0.407 4.877 4.470 -0.000 0.000 0.179 172 S C -0.432 173.974 174.600 -0.323 0.000 1.409 172 S CA -0.639 57.402 58.200 -0.265 0.000 1.138 172 S CB -0.483 62.545 63.200 -0.286 0.000 1.217 172 S HN 0.628 nan 8.310 nan 0.000 0.493 173 T N -1.249 113.113 114.554 -0.321 0.000 2.742 173 T HA 0.762 5.112 4.350 -0.000 0.000 0.282 173 T C -1.095 173.297 174.700 -0.513 0.000 1.025 173 T CA -0.662 61.238 62.100 -0.333 0.000 1.020 173 T CB 0.851 69.645 68.868 -0.122 0.000 1.317 173 T HN 0.149 nan 8.240 nan 0.000 0.538 174 Y N -0.414 119.698 120.300 -0.314 0.000 2.562 174 Y HA 0.697 5.247 4.550 0.000 0.000 0.343 174 Y C 0.171 175.827 175.900 -0.406 0.000 1.025 174 Y CA -0.911 56.952 58.100 -0.395 0.000 1.082 174 Y CB 2.561 40.700 38.460 -0.534 0.000 1.264 174 Y HN 0.760 nan 8.280 nan 0.000 0.478 175 S N 2.343 118.093 115.700 0.083 0.000 2.532 175 S HA 0.616 5.086 4.470 -0.000 0.000 0.299 175 S C -1.253 173.534 174.600 0.312 0.000 1.105 175 S CA -0.716 57.650 58.200 0.276 0.000 1.018 175 S CB 1.468 64.775 63.200 0.179 0.000 1.021 175 S HN 0.591 nan 8.310 nan 0.000 0.483 176 L N 1.974 123.463 121.223 0.444 0.000 2.313 176 L HA 0.811 5.151 4.340 -0.000 0.000 0.268 176 L C -0.178 176.788 176.870 0.160 0.000 1.010 176 L CA -0.246 54.767 54.840 0.288 0.000 0.814 176 L CB 2.036 44.302 42.059 0.344 0.000 1.304 176 L HN 0.676 nan 8.230 nan 0.000 0.441 177 S N 1.592 117.360 115.700 0.112 0.000 2.204 177 S HA 0.231 4.700 4.470 -0.000 0.000 0.147 177 S C -0.641 174.014 174.600 0.091 0.000 1.711 177 S CA -0.459 57.784 58.200 0.071 0.000 1.274 177 S CB 0.418 63.638 63.200 0.033 0.000 1.257 177 S HN 0.631 nan 8.310 nan 0.000 0.404 178 S N 2.746 118.530 115.700 0.140 0.000 2.488 178 S HA 0.493 4.963 4.470 -0.000 0.000 0.278 178 S C -0.153 174.652 174.600 0.342 0.000 1.259 178 S CA 0.198 58.543 58.200 0.241 0.000 1.061 178 S CB 0.173 63.556 63.200 0.304 0.000 0.910 178 S HN 0.675 nan 8.310 nan 0.000 0.491 179 T N 6.177 120.828 114.554 0.162 0.000 2.840 179 T HA 0.342 4.692 4.350 -0.000 0.000 0.287 179 T C -0.755 173.721 174.700 -0.374 0.000 0.991 179 T CA -0.487 61.601 62.100 -0.021 0.000 0.964 179 T CB 1.146 69.978 68.868 -0.059 0.000 0.954 179 T HN 0.520 nan 8.240 nan 0.000 0.438 180 L N 4.446 125.117 121.223 -0.921 0.000 2.352 180 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 180 L C 0.140 176.634 176.870 -0.627 0.000 1.109 180 L CA 0.055 54.230 54.840 -1.108 0.000 0.952 180 L CB -0.002 40.839 42.059 -2.030 0.000 1.314 180 L HN 0.590 nan 8.230 nan 0.000 0.427 181 T N 5.925 120.246 114.554 -0.388 0.000 2.992 181 T HA 0.327 4.677 4.350 -0.000 0.000 0.299 181 T C -0.396 174.169 174.700 -0.224 0.000 1.027 181 T CA -0.066 61.875 62.100 -0.265 0.000 1.001 181 T CB -0.049 68.712 68.868 -0.178 0.000 1.005 181 T HN 0.246 nan 8.240 nan 0.000 0.599 182 L N 2.677 123.757 121.223 -0.237 0.000 2.410 182 L HA 0.555 4.895 4.340 -0.000 0.000 0.270 182 L C 0.449 177.241 176.870 -0.131 0.000 0.983 182 L CA -0.436 54.310 54.840 -0.157 0.000 0.822 182 L CB 2.047 44.023 42.059 -0.139 0.000 1.285 182 L HN 0.556 nan 8.230 nan 0.000 0.409 183 S N 2.899 118.563 115.700 -0.061 0.000 2.617 183 S HA 0.129 4.599 4.470 -0.000 0.000 0.255 183 S C 1.307 175.936 174.600 0.049 0.000 1.318 183 S CA -0.157 58.027 58.200 -0.026 0.000 0.978 183 S CB 0.587 63.786 63.200 -0.001 0.000 0.961 183 S HN 0.645 nan 8.310 nan 0.000 0.582 184 K N 0.875 121.329 120.400 0.090 0.000 2.360 184 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 184 K C 2.027 178.744 176.600 0.194 0.000 1.046 184 K CA 1.051 57.460 56.287 0.204 0.000 0.940 184 K CB -0.890 31.702 32.500 0.153 0.000 0.748 184 K HN 0.572 nan 8.250 nan 0.000 0.465 185 A N 2.236 125.133 122.820 0.129 0.000 1.837 185 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 185 A C 1.445 179.119 177.584 0.150 0.000 1.210 185 A CA 2.150 54.253 52.037 0.111 0.000 0.632 185 A CB -0.657 18.389 19.000 0.076 0.000 0.843 185 A HN 0.228 nan 8.150 nan 0.000 0.448 186 D N -2.785 117.724 120.400 0.181 0.000 2.340 186 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 186 D C 1.172 177.699 176.300 0.378 0.000 1.039 186 D CA 0.121 54.272 54.000 0.252 0.000 0.866 186 D CB 0.052 40.972 40.800 0.199 0.000 0.913 186 D HN 0.517 nan 8.370 nan 0.000 0.523 187 Y N 1.516 121.928 120.300 0.186 0.000 2.201 187 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 187 Y C 1.167 177.178 175.900 0.184 0.000 1.119 187 Y CA 1.137 59.381 58.100 0.241 0.000 1.127 187 Y CB 0.129 38.684 38.460 0.159 0.000 1.019 187 Y HN -0.081 nan 8.280 nan 0.000 0.514 188 E N 0.291 120.539 120.200 0.080 0.000 2.365 188 E HA -0.026 4.324 4.350 -0.000 0.000 0.188 188 E C 1.385 177.963 176.600 -0.036 0.000 1.102 188 E CA 0.042 56.400 56.400 -0.070 0.000 0.927 188 E CB 0.170 29.862 29.700 -0.013 0.000 1.073 188 E HN 0.399 nan 8.360 nan 0.000 0.467 189 K N -0.184 120.231 120.400 0.026 0.000 2.306 189 K HA 0.053 4.373 4.320 -0.000 0.000 0.200 189 K C 0.354 176.848 176.600 -0.176 0.000 1.083 189 K CA 0.381 56.646 56.287 -0.036 0.000 0.959 189 K CB 0.452 32.986 32.500 0.057 0.000 0.994 189 K HN 0.069 nan 8.250 nan 0.000 0.492 190 H N -1.051 117.957 119.070 -0.104 0.000 2.748 190 H HA 0.324 4.879 4.556 -0.000 0.000 0.315 190 H C 0.268 175.391 175.328 -0.341 0.000 1.429 190 H CA -0.424 55.505 56.048 -0.200 0.000 1.444 190 H CB 1.646 31.279 29.762 -0.215 0.000 1.827 190 H HN -0.126 nan 8.280 nan 0.000 0.754 191 K N -0.400 119.840 120.400 -0.267 0.000 2.603 191 K HA 0.243 4.563 4.320 -0.000 0.000 0.205 191 K C -0.744 175.578 176.600 -0.463 0.000 1.500 191 K CA 0.223 56.294 56.287 -0.361 0.000 1.059 191 K CB 1.095 33.463 32.500 -0.221 0.000 1.416 191 K HN 0.232 nan 8.250 nan 0.000 0.562 192 V N 2.674 122.363 119.914 -0.374 0.000 2.488 192 V HA 0.223 4.343 4.120 -0.000 0.000 0.277 192 V C -0.805 175.113 176.094 -0.293 0.000 1.046 192 V CA 0.135 62.284 62.300 -0.253 0.000 0.986 192 V CB 0.319 32.085 31.823 -0.094 0.000 0.989 192 V HN 0.137 nan 8.190 nan 0.000 0.475 193 Y N 2.594 122.911 120.300 0.029 0.000 2.361 193 Y HA 0.685 5.235 4.550 -0.000 0.000 0.328 193 Y C 0.115 176.199 175.900 0.305 0.000 1.044 193 Y CA -0.788 57.428 58.100 0.195 0.000 1.085 193 Y CB 2.214 40.809 38.460 0.226 0.000 1.194 193 Y HN 0.741 nan 8.280 nan 0.000 0.438 194 A N 1.334 124.409 122.820 0.424 0.000 2.515 194 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 194 A C -1.494 176.039 177.584 -0.084 0.000 1.094 194 A CA -0.632 51.514 52.037 0.182 0.000 0.718 194 A CB 1.566 20.631 19.000 0.107 0.000 1.307 194 A HN 0.818 nan 8.150 nan 0.000 0.408 195 c N 1.774 120.190 118.600 -0.307 0.000 3.075 195 c HA 0.415 4.984 4.570 -0.000 0.000 0.262 195 c C 0.197 174.060 174.090 -0.378 0.000 1.371 195 c CA -0.531 55.397 56.329 -0.667 0.000 1.594 195 c CB -1.773 40.220 42.510 -0.862 0.000 1.849 195 c HN 0.834 nan 8.230 nan 0.000 0.475 196 E N 1.210 121.271 120.200 -0.233 0.000 2.442 196 E HA 0.117 4.467 4.350 -0.000 0.000 0.262 196 E C -0.798 175.710 176.600 -0.152 0.000 1.004 196 E CA 0.648 56.965 56.400 -0.138 0.000 0.928 196 E CB 1.297 30.959 29.700 -0.063 0.000 0.937 196 E HN 0.556 nan 8.360 nan 0.000 0.446 197 V N 4.818 124.659 119.914 -0.122 0.000 2.637 197 V HA 0.131 4.251 4.120 -0.000 0.000 0.274 197 V C -0.537 175.517 176.094 -0.066 0.000 1.004 197 V CA -0.344 61.888 62.300 -0.114 0.000 0.894 197 V CB 1.665 33.385 31.823 -0.170 0.000 1.046 197 V HN 0.710 nan 8.190 nan 0.000 0.467 198 T N 5.918 120.448 114.554 -0.039 0.000 2.761 198 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 198 T C -0.590 174.119 174.700 0.015 0.000 0.934 198 T CA 0.100 62.193 62.100 -0.010 0.000 1.091 198 T CB -0.003 68.856 68.868 -0.015 0.000 0.896 198 T HN 0.857 nan 8.240 nan 0.000 0.515 199 H N 3.826 122.861 119.070 -0.058 0.000 2.797 199 H HA 0.350 4.906 4.556 -0.000 0.000 0.372 199 H C -0.515 174.807 175.328 -0.010 0.000 1.168 199 H CA -0.724 55.300 56.048 -0.040 0.000 1.163 199 H CB 2.005 31.726 29.762 -0.068 0.000 1.778 199 H HN 0.563 nan 8.280 nan 0.000 0.551 200 Q N 1.759 121.531 119.800 -0.048 0.000 2.388 200 Q HA 0.242 4.582 4.340 -0.000 0.000 0.246 200 Q C -0.024 176.157 176.000 0.301 0.000 1.246 200 Q CA 0.597 56.459 55.803 0.098 0.000 0.895 200 Q CB -0.563 28.160 28.738 -0.025 0.000 1.510 200 Q HN 0.817 nan 8.270 nan 0.000 0.503 201 G N 2.994 111.901 108.800 0.178 0.000 5.253 201 G HA2 0.328 4.288 3.960 -0.000 0.000 0.238 201 G HA3 0.328 4.288 3.960 -0.000 0.000 0.238 201 G C -0.930 174.008 174.900 0.064 0.000 0.867 201 G CA -0.488 44.684 45.100 0.119 0.000 0.717 201 G HN 0.520 nan 8.290 nan 0.000 0.405 202 L N 0.857 122.113 121.223 0.056 0.000 3.523 202 L HA -0.221 4.119 4.340 -0.000 0.000 0.668 202 L C 1.409 178.294 176.870 0.025 0.000 1.211 202 L CA 0.923 55.784 54.840 0.035 0.000 1.096 202 L CB -2.400 39.676 42.059 0.030 0.000 1.617 202 L HN 1.489 nan 8.230 nan 0.000 0.873 203 S N -1.667 114.047 115.700 0.023 0.000 3.486 203 S HA -0.244 4.226 4.470 -0.000 0.000 0.371 203 S C 0.488 175.094 174.600 0.010 0.000 1.001 203 S CA 1.126 59.335 58.200 0.014 0.000 1.164 203 S CB -1.320 61.886 63.200 0.010 0.000 0.911 203 S HN 1.439 nan 8.310 nan 0.000 0.472 204 S N 2.288 117.996 115.700 0.013 0.000 2.080 204 S HA 0.494 4.964 4.470 -0.000 0.000 0.162 204 S C -2.034 172.562 174.600 -0.006 0.000 1.618 204 S CA -0.990 57.210 58.200 0.001 0.000 1.200 204 S CB 0.419 63.618 63.200 -0.001 0.000 1.135 204 S HN 0.558 nan 8.310 nan 0.000 0.455 205 P HA 0.228 nan 4.420 nan 0.000 0.280 205 P C 0.150 177.427 177.300 -0.038 0.000 1.300 205 P CA -0.299 62.788 63.100 -0.021 0.000 0.785 205 P CB 0.945 32.636 31.700 -0.016 0.000 0.874 206 V N 1.580 121.458 119.914 -0.059 0.000 2.785 206 V HA 0.671 4.791 4.120 -0.000 0.000 0.300 206 V C 0.059 176.100 176.094 -0.087 0.000 1.062 206 V CA -0.131 62.124 62.300 -0.074 0.000 1.029 206 V CB 1.110 32.874 31.823 -0.099 0.000 1.024 206 V HN 0.546 nan 8.190 nan 0.000 0.477 207 T N 3.568 118.075 114.554 -0.079 0.000 3.223 207 T HA 0.298 4.648 4.350 -0.000 0.000 0.334 207 T C -0.652 174.009 174.700 -0.065 0.000 0.940 207 T CA -0.690 61.360 62.100 -0.083 0.000 1.272 207 T CB 0.424 69.260 68.868 -0.053 0.000 0.982 207 T HN 0.733 nan 8.240 nan 0.000 0.512 208 K N 2.817 123.162 120.400 -0.092 0.000 2.349 208 K HA 0.496 4.816 4.320 -0.000 0.000 0.288 208 K C 0.730 177.325 176.600 -0.010 0.000 1.058 208 K CA -0.178 56.074 56.287 -0.058 0.000 0.953 208 K CB 0.992 33.435 32.500 -0.096 0.000 0.997 208 K HN 0.702 nan 8.250 nan 0.000 0.477 209 S N 1.978 117.729 115.700 0.084 0.000 2.801 209 S HA 0.853 5.323 4.470 -0.000 0.000 0.312 209 S C -0.542 174.305 174.600 0.412 0.000 1.112 209 S CA -0.762 57.585 58.200 0.245 0.000 0.943 209 S CB 1.077 64.392 63.200 0.192 0.000 1.269 209 S HN 0.471 nan 8.310 nan 0.000 0.558 210 F N -1.328 118.680 119.950 0.097 0.000 2.690 210 F HA 0.667 5.193 4.527 -0.000 0.000 0.311 210 F C -1.627 174.243 175.800 0.116 0.000 1.111 210 F CA -1.461 56.598 58.000 0.098 0.000 1.003 210 F CB -0.255 38.810 39.000 0.108 0.000 1.283 210 F HN 0.535 nan 8.300 nan 0.000 0.442 211 N N 1.052 119.730 118.700 -0.038 0.000 2.434 211 N HA 0.499 5.239 4.740 -0.000 0.000 0.266 211 N C -0.775 174.624 175.510 -0.186 0.000 1.223 211 N CA -0.871 52.085 53.050 -0.158 0.000 0.972 211 N CB 0.712 39.165 38.487 -0.057 0.000 1.207 211 N HN 0.564 nan 8.380 nan 0.000 0.525 212 R N 0.477 120.867 120.500 -0.184 0.000 2.893 212 R HA 0.383 4.723 4.340 -0.000 0.000 0.243 212 R C 0.103 176.405 176.300 0.003 0.000 1.481 212 R CA -0.391 55.653 56.100 -0.094 0.000 1.250 212 R CB -0.373 29.835 30.300 -0.154 0.000 1.213 212 R HN 0.536 nan 8.270 nan 0.000 0.609 213 G N 1.019 109.864 108.800 0.076 0.000 2.730 213 G HA2 0.393 4.353 3.960 -0.000 0.000 0.289 213 G HA3 0.393 4.353 3.960 -0.000 0.000 0.289 213 G C -0.808 174.152 174.900 0.100 0.000 1.341 213 G CA -0.691 44.452 45.100 0.072 0.000 0.932 213 G HN 0.468 nan 8.290 nan 0.000 0.481 214 E N -1.748 118.494 120.200 0.070 0.000 2.586 214 E HA 0.612 4.962 4.350 -0.000 0.000 0.232 214 E C -0.401 176.226 176.600 0.046 0.000 0.854 214 E CA -0.794 55.645 56.400 0.065 0.000 0.938 214 E CB 1.180 30.913 29.700 0.055 0.000 1.518 214 E HN 0.531 nan 8.360 nan 0.000 0.400 215 C N 0.000 119.320 119.300 0.034 0.000 2.653 215 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 215 C CA 0.000 59.031 59.018 0.022 0.000 1.963 215 C CB 0.000 27.748 27.740 0.013 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568