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 3h42_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLRL ScAASGFTFS SYSMNWVRQA PGKGLEWVSS DATA SEQUENCE ISSSSSYISY ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYFcARDY DATA SEQUENCE DFWSAYYDAF DVWGQGTMVT VSSASTKGPS VFPLAPSSKX XXGGTAALGc DATA SEQUENCE LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG DATA SEQUENCE TQTYIcNVNH KPSNTKVDKK VEPK 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 0.000 176.637 176.600 0.061 0.000 1.382 1 E CA 0.000 56.424 56.400 0.040 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 V N 1.103 121.048 119.914 0.052 0.000 2.585 2 V HA 0.203 4.320 4.120 -0.004 0.000 0.296 2 V C -0.036 176.087 176.094 0.049 0.000 1.035 2 V CA 0.680 63.018 62.300 0.063 0.000 1.084 2 V CB 0.582 32.349 31.823 -0.093 0.000 0.953 2 V HN 0.640 nan 8.190 nan 0.000 0.483 3 Q N 4.295 124.168 119.800 0.122 0.000 2.353 3 Q HA 0.676 5.013 4.340 -0.004 0.000 0.275 3 Q C -2.068 174.004 176.000 0.119 0.000 1.029 3 Q CA -0.697 55.159 55.803 0.088 0.000 0.848 3 Q CB 2.144 30.923 28.738 0.067 0.000 1.390 3 Q HN 0.703 nan 8.270 nan 0.000 0.401 4 L N 2.925 124.194 121.223 0.077 0.000 2.410 4 L HA 0.713 5.051 4.340 -0.004 0.000 0.270 4 L C -1.189 175.714 176.870 0.055 0.000 0.983 4 L CA -1.038 53.838 54.840 0.061 0.000 0.822 4 L CB 2.333 44.414 42.059 0.036 0.000 1.285 4 L HN 0.393 nan 8.230 nan 0.000 0.409 5 V N 2.818 122.751 119.914 0.032 0.000 2.419 5 V HA 0.278 4.396 4.120 -0.004 0.000 0.287 5 V C -0.228 175.898 176.094 0.053 0.000 1.017 5 V CA -0.735 61.593 62.300 0.046 0.000 0.844 5 V CB 1.559 33.400 31.823 0.029 0.000 1.011 5 V HN 0.738 nan 8.190 nan 0.000 0.429 6 E N 3.733 123.991 120.200 0.096 0.000 2.319 6 E HA 0.739 5.087 4.350 -0.004 0.000 0.268 6 E C -0.285 176.386 176.600 0.118 0.000 1.050 6 E CA -0.414 56.079 56.400 0.156 0.000 0.878 6 E CB 2.164 32.031 29.700 0.277 0.000 1.066 6 E HN 0.627 nan 8.360 nan 0.000 0.406 7 S N -0.934 114.837 115.700 0.119 0.000 2.656 7 S HA 0.705 5.173 4.470 -0.004 0.000 0.273 7 S C 0.547 175.162 174.600 0.025 0.000 1.168 7 S CA -0.322 57.912 58.200 0.056 0.000 0.817 7 S CB 1.345 64.569 63.200 0.039 0.000 1.146 7 S HN 1.172 nan 8.310 nan 0.000 0.475 8 G N -0.576 108.215 108.800 -0.015 0.000 2.184 8 G HA2 0.067 4.025 3.960 -0.004 0.000 0.206 8 G HA3 0.067 4.025 3.960 -0.004 0.000 0.206 8 G C 0.684 175.527 174.900 -0.096 0.000 0.995 8 G CA 0.098 45.166 45.100 -0.055 0.000 0.651 8 G HN 1.543 nan 8.290 nan 0.000 0.511 9 G N -0.187 108.562 108.800 -0.085 0.000 2.664 9 G HA2 0.687 4.645 3.960 -0.004 0.000 0.242 9 G HA3 0.687 4.645 3.960 -0.004 0.000 0.242 9 G C 0.601 175.449 174.900 -0.087 0.000 1.225 9 G CA 0.902 45.939 45.100 -0.105 0.000 0.849 9 G HN 1.656 nan 8.290 nan 0.000 0.581 10 G N -1.210 107.539 108.800 -0.086 0.000 2.340 10 G HA2 0.500 4.457 3.960 -0.004 0.000 0.299 10 G HA3 0.500 4.457 3.960 -0.004 0.000 0.299 10 G C -1.841 173.028 174.900 -0.050 0.000 1.291 10 G CA -0.670 44.390 45.100 -0.067 0.000 0.841 10 G HN 1.096 nan 8.290 nan 0.000 0.500 11 L N 0.479 121.684 121.223 -0.031 0.000 2.307 11 L HA 0.884 5.221 4.340 -0.004 0.000 0.282 11 L C -0.164 176.716 176.870 0.016 0.000 1.051 11 L CA -0.737 54.108 54.840 0.009 0.000 0.804 11 L CB 1.369 43.448 42.059 0.034 0.000 1.197 11 L HN 0.957 nan 8.230 nan 0.000 0.431 12 V N 4.882 124.816 119.914 0.033 0.000 3.114 12 V HA 0.554 4.672 4.120 -0.004 0.000 0.308 12 V C -0.845 175.277 176.094 0.046 0.000 1.168 12 V CA -0.896 61.416 62.300 0.020 0.000 1.015 12 V CB 2.524 34.336 31.823 -0.018 0.000 1.050 12 V HN 0.852 nan 8.190 nan 0.000 0.433 13 K N 3.741 124.162 120.400 0.034 0.000 2.087 13 K HA 0.498 4.816 4.320 -0.004 0.000 0.255 13 K C -2.618 173.999 176.600 0.029 0.000 0.988 13 K CA -1.651 54.658 56.287 0.037 0.000 0.915 13 K CB 0.967 33.482 32.500 0.026 0.000 1.043 13 K HN 0.463 nan 8.250 nan 0.000 0.457 14 P HA -0.098 nan 4.420 nan 0.000 0.264 14 P C 0.570 177.881 177.300 0.019 0.000 1.183 14 P CA 0.997 64.115 63.100 0.029 0.000 0.763 14 P CB 0.355 32.071 31.700 0.026 0.000 0.807 15 G N 1.436 110.249 108.800 0.020 0.000 2.195 15 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.246 15 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.246 15 G C 0.639 175.541 174.900 0.004 0.000 0.984 15 G CA -0.068 45.039 45.100 0.012 0.000 0.633 15 G HN 0.892 nan 8.290 nan 0.000 0.525 16 G N -0.541 108.259 108.800 0.001 0.000 2.525 16 G HA2 0.644 4.602 3.960 -0.004 0.000 0.287 16 G HA3 0.644 4.602 3.960 -0.004 0.000 0.287 16 G C -0.089 174.790 174.900 -0.034 0.000 1.350 16 G CA 0.648 45.738 45.100 -0.016 0.000 1.039 16 G HN 1.040 nan 8.290 nan 0.000 0.513 17 S N -1.379 114.286 115.700 -0.058 0.000 2.549 17 S HA 0.701 5.169 4.470 -0.004 0.000 0.280 17 S C -0.920 173.602 174.600 -0.130 0.000 1.109 17 S CA -0.422 57.720 58.200 -0.096 0.000 0.905 17 S CB 1.775 64.924 63.200 -0.085 0.000 1.081 17 S HN 0.471 nan 8.310 nan 0.000 0.477 18 L N 1.479 122.583 121.223 -0.199 0.000 2.424 18 L HA 0.625 4.962 4.340 -0.004 0.000 0.258 18 L C -0.758 175.950 176.870 -0.270 0.000 0.995 18 L CA -0.670 54.035 54.840 -0.224 0.000 0.821 18 L CB 2.502 44.398 42.059 -0.272 0.000 1.383 18 L HN 0.578 nan 8.230 nan 0.000 0.410 19 R N 2.741 123.108 120.500 -0.221 0.000 2.388 19 R HA 0.610 4.948 4.340 -0.004 0.000 0.314 19 R C -1.579 174.613 176.300 -0.181 0.000 0.959 19 R CA -0.502 55.475 56.100 -0.206 0.000 0.851 19 R CB 0.950 31.166 30.300 -0.140 0.000 1.168 19 R HN 0.527 nan 8.270 nan 0.000 0.472 20 L N 2.568 123.630 121.223 -0.268 0.000 2.375 20 L HA 0.494 4.832 4.340 -0.004 0.000 0.271 20 L C -0.017 176.898 176.870 0.076 0.000 1.107 20 L CA -0.597 54.120 54.840 -0.206 0.000 0.806 20 L CB 1.843 43.568 42.059 -0.557 0.000 1.146 20 L HN 0.635 nan 8.230 nan 0.000 0.447 21 S N 0.319 116.140 115.700 0.201 0.000 2.599 21 S HA 0.566 5.034 4.470 -0.004 0.000 0.294 21 S C -1.203 173.567 174.600 0.284 0.000 1.094 21 S CA -0.592 57.781 58.200 0.287 0.000 0.931 21 S CB 2.220 65.562 63.200 0.236 0.000 1.093 21 S HN 0.718 nan 8.310 nan 0.000 0.488 22 c N 2.406 121.076 118.600 0.116 0.000 2.505 22 c HA 0.806 5.374 4.570 -0.004 0.000 0.342 22 c C -0.328 173.682 174.090 -0.133 0.000 1.121 22 c CA -0.358 55.972 56.329 0.003 0.000 1.306 22 c CB -0.659 41.760 42.510 -0.152 0.000 1.897 22 c HN 0.985 nan 8.230 nan 0.000 0.446 23 A N 4.585 127.340 122.820 -0.108 0.000 2.276 23 A HA 0.855 5.172 4.320 -0.004 0.000 0.316 23 A C 0.140 177.615 177.584 -0.181 0.000 1.229 23 A CA 0.119 52.045 52.037 -0.184 0.000 0.851 23 A CB 0.814 19.745 19.000 -0.115 0.000 1.165 23 A HN 1.836 nan 8.150 nan 0.000 0.513 24 A N 2.149 124.767 122.820 -0.337 0.000 2.312 24 A HA 0.875 5.192 4.320 -0.004 0.000 0.328 24 A C 0.241 177.676 177.584 -0.249 0.000 1.158 24 A CA 0.138 52.039 52.037 -0.226 0.000 0.821 24 A CB 0.749 19.535 19.000 -0.357 0.000 1.170 24 A HN 2.121 nan 8.150 nan 0.000 0.490 25 S N -0.467 115.191 115.700 -0.071 0.000 2.565 25 S HA 0.692 5.159 4.470 -0.004 0.000 0.269 25 S C 0.326 174.976 174.600 0.084 0.000 1.153 25 S CA 0.168 58.321 58.200 -0.078 0.000 0.835 25 S CB 1.068 64.242 63.200 -0.043 0.000 1.122 25 S HN 2.642 nan 8.310 nan 0.000 0.462 26 G N 0.246 109.071 108.800 0.042 0.000 2.176 26 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.253 26 G HA3 -0.067 3.891 3.960 -0.004 0.000 0.253 26 G C -0.217 174.824 174.900 0.235 0.000 0.979 26 G CA 0.650 45.826 45.100 0.127 0.000 0.641 26 G HN 2.042 nan 8.290 nan 0.000 0.530 27 F N -2.201 117.737 119.950 -0.020 0.000 2.745 27 F HA 0.730 5.256 4.527 -0.002 0.000 0.316 27 F C -0.085 175.748 175.800 0.054 0.000 1.155 27 F CA -0.883 57.111 58.000 -0.010 0.000 0.937 27 F CB 0.533 39.459 39.000 -0.122 0.000 1.361 27 F HN -0.025 nan 8.300 nan 0.000 0.472 28 T N 3.144 117.812 114.554 0.190 0.000 3.474 28 T HA 0.074 4.422 4.350 -0.004 0.000 0.270 28 T C 0.729 175.516 174.700 0.146 0.000 1.079 28 T CA 0.076 62.261 62.100 0.141 0.000 1.110 28 T CB -0.848 68.174 68.868 0.256 0.000 1.087 28 T HN 0.562 nan 8.240 nan 0.000 0.784 29 F N 2.744 122.452 119.950 -0.402 0.000 2.154 29 F HA -0.173 4.353 4.527 -0.002 0.000 0.301 29 F C 2.197 177.975 175.800 -0.036 0.000 1.087 29 F CA 1.351 59.122 58.000 -0.381 0.000 1.274 29 F CB -0.158 38.548 39.000 -0.490 0.000 1.009 29 F HN 0.385 nan 8.300 nan 0.000 0.485 30 S N -1.191 114.510 115.700 0.002 0.000 2.561 30 S HA -0.044 4.424 4.470 -0.004 0.000 0.225 30 S C 1.693 176.219 174.600 -0.124 0.000 0.977 30 S CA 0.902 59.055 58.200 -0.079 0.000 0.926 30 S CB -0.184 63.031 63.200 0.025 0.000 0.769 30 S HN 0.306 nan 8.310 nan 0.000 0.533 31 S N 0.196 115.854 115.700 -0.070 0.000 2.554 31 S HA 0.325 4.793 4.470 -0.004 0.000 0.226 31 S C -0.529 173.695 174.600 -0.627 0.000 0.980 31 S CA -0.299 57.742 58.200 -0.265 0.000 0.939 31 S CB 0.188 63.336 63.200 -0.087 0.000 0.832 31 S HN 0.410 nan 8.310 nan 0.000 0.486 32 Y N 1.577 121.632 120.300 -0.408 0.000 2.377 32 Y HA 0.468 5.016 4.550 -0.004 0.000 0.339 32 Y C 0.685 176.283 175.900 -0.503 0.000 1.011 32 Y CA -0.862 56.992 58.100 -0.410 0.000 1.093 32 Y CB 1.162 39.564 38.460 -0.096 0.000 1.201 32 Y HN -0.074 nan 8.280 nan 0.000 0.455 33 S N 3.996 119.478 115.700 -0.363 0.000 2.593 33 S HA 0.480 4.948 4.470 -0.004 0.000 0.269 33 S C -0.303 174.130 174.600 -0.279 0.000 1.334 33 S CA -0.469 57.533 58.200 -0.329 0.000 1.015 33 S CB 0.361 63.378 63.200 -0.304 0.000 0.912 33 S HN 0.421 nan 8.310 nan 0.000 0.541 34 M N 2.458 121.882 119.600 -0.294 0.000 2.644 34 M HA 0.501 4.979 4.480 -0.004 0.000 0.304 34 M C -0.727 175.351 176.300 -0.370 0.000 1.215 34 M CA -0.561 54.535 55.300 -0.339 0.000 0.871 34 M CB 1.793 34.228 32.600 -0.276 0.000 1.740 34 M HN 0.591 nan 8.290 nan 0.000 0.464 35 N N 0.374 118.753 118.700 -0.535 0.000 2.277 35 N HA 0.454 5.191 4.740 -0.004 0.000 0.286 35 N C -1.998 173.223 175.510 -0.483 0.000 1.140 35 N CA -0.430 52.361 53.050 -0.431 0.000 0.799 35 N CB 2.194 40.264 38.487 -0.695 0.000 1.596 35 N HN 0.566 nan 8.380 nan 0.000 0.473 36 W N 0.946 122.223 121.300 -0.037 0.000 2.478 36 W HA 0.582 5.239 4.660 -0.006 0.000 0.318 36 W C -0.333 176.237 176.519 0.084 0.000 1.062 36 W CA -0.587 56.786 57.345 0.047 0.000 1.210 36 W CB 1.446 30.973 29.460 0.110 0.000 1.325 36 W HN 0.012 nan 8.180 nan 0.000 0.496 37 V N 4.339 124.498 119.914 0.408 0.000 2.656 37 V HA 0.601 4.719 4.120 -0.004 0.000 0.307 37 V C -0.156 176.185 176.094 0.412 0.000 1.051 37 V CA -1.309 61.241 62.300 0.416 0.000 0.893 37 V CB 1.664 33.791 31.823 0.506 0.000 0.999 37 V HN 0.609 nan 8.190 nan 0.000 0.426 38 R N 3.162 123.771 120.500 0.182 0.000 2.892 38 R HA 0.846 5.184 4.340 -0.004 0.000 0.265 38 R C -1.074 175.274 176.300 0.079 0.000 1.025 38 R CA -0.913 55.130 56.100 -0.094 0.000 0.982 38 R CB 2.349 32.226 30.300 -0.705 0.000 1.185 38 R HN 0.657 nan 8.270 nan 0.000 0.484 39 Q N 1.657 121.486 119.800 0.049 0.000 2.309 39 Q HA 0.426 4.763 4.340 -0.004 0.000 0.254 39 Q C -1.509 174.532 176.000 0.069 0.000 0.938 39 Q CA -0.521 55.361 55.803 0.130 0.000 0.789 39 Q CB 2.168 31.081 28.738 0.291 0.000 1.313 39 Q HN 0.869 nan 8.270 nan 0.000 0.438 40 A N 4.781 127.635 122.820 0.058 0.000 2.445 40 A HA 0.482 4.799 4.320 -0.004 0.000 0.242 40 A C -2.307 175.324 177.584 0.079 0.000 1.075 40 A CA -1.008 51.069 52.037 0.066 0.000 0.777 40 A CB -0.147 18.893 19.000 0.067 0.000 1.013 40 A HN 0.564 nan 8.150 nan 0.000 0.493 41 P HA 0.208 nan 4.420 nan 0.000 0.261 41 P C 0.958 178.307 177.300 0.081 0.000 1.183 41 P CA 1.948 65.100 63.100 0.085 0.000 0.761 41 P CB 0.457 32.213 31.700 0.093 0.000 0.785 42 G N 1.445 110.291 108.800 0.076 0.000 2.155 42 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.257 42 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.257 42 G C 0.272 175.208 174.900 0.060 0.000 0.983 42 G CA 0.124 45.264 45.100 0.066 0.000 0.676 42 G HN 0.486 nan 8.290 nan 0.000 0.528 43 K N -0.327 120.113 120.400 0.066 0.000 2.246 43 K HA 0.740 5.058 4.320 -0.004 0.000 0.239 43 K C 0.836 177.474 176.600 0.064 0.000 1.089 43 K CA -0.088 56.235 56.287 0.061 0.000 0.892 43 K CB 0.562 33.099 32.500 0.063 0.000 1.334 43 K HN 0.364 nan 8.250 nan 0.000 0.507 44 G N 0.218 109.055 108.800 0.061 0.000 2.528 44 G HA2 0.456 4.414 3.960 -0.004 0.000 0.289 44 G HA3 0.456 4.414 3.960 -0.004 0.000 0.289 44 G C -0.235 174.719 174.900 0.091 0.000 1.192 44 G CA -0.729 44.408 45.100 0.062 0.000 0.921 44 G HN 0.291 nan 8.290 nan 0.000 0.512 45 L N 0.143 121.426 121.223 0.099 0.000 2.453 45 L HA 0.267 4.605 4.340 -0.004 0.000 0.272 45 L C 0.558 177.533 176.870 0.175 0.000 1.182 45 L CA 0.263 55.200 54.840 0.162 0.000 0.858 45 L CB 0.764 42.924 42.059 0.169 0.000 1.120 45 L HN 0.541 nan 8.230 nan 0.000 0.474 46 E N 2.916 123.239 120.200 0.206 0.000 2.244 46 E HA 0.110 4.457 4.350 -0.004 0.000 0.260 46 E C -1.377 175.388 176.600 0.275 0.000 0.884 46 E CA -0.836 55.685 56.400 0.202 0.000 0.777 46 E CB 1.167 30.939 29.700 0.120 0.000 1.197 46 E HN 0.473 nan 8.360 nan 0.000 0.416 47 W N 5.855 127.249 121.300 0.156 0.000 2.264 47 W HA 0.128 4.786 4.660 -0.004 0.000 0.331 47 W C -0.386 176.242 176.519 0.181 0.000 1.364 47 W CA 0.090 57.548 57.345 0.190 0.000 1.253 47 W CB 0.853 30.408 29.460 0.158 0.000 1.215 47 W HN 0.378 nan 8.180 nan 0.000 0.561 48 V N 3.875 123.451 119.914 -0.564 0.000 2.806 48 V HA 0.179 4.297 4.120 -0.004 0.000 0.239 48 V C 0.424 175.953 176.094 -0.942 0.000 1.113 48 V CA 1.055 63.045 62.300 -0.516 0.000 1.137 48 V CB 0.139 31.990 31.823 0.047 0.000 0.865 48 V HN 0.599 nan 8.190 nan 0.000 0.482 49 S N -1.411 113.782 115.700 -0.845 0.000 2.565 49 S HA 0.614 5.081 4.470 -0.004 0.000 0.274 49 S C -1.420 173.241 174.600 0.103 0.000 1.144 49 S CA -0.321 57.631 58.200 -0.413 0.000 0.849 49 S CB 2.054 65.214 63.200 -0.066 0.000 1.103 49 S HN 0.213 nan 8.310 nan 0.000 0.455 50 S N 1.950 117.777 115.700 0.212 0.000 2.549 50 S HA 0.765 5.233 4.470 -0.004 0.000 0.280 50 S C -1.410 173.217 174.600 0.044 0.000 1.109 50 S CA -0.601 57.719 58.200 0.199 0.000 0.905 50 S CB 1.576 64.967 63.200 0.319 0.000 1.081 50 S HN 0.728 nan 8.310 nan 0.000 0.477 51 I N 2.532 123.093 120.570 -0.015 0.000 2.607 51 I HA 0.451 4.618 4.170 -0.004 0.000 0.290 51 I C 0.051 176.112 176.117 -0.094 0.000 1.129 51 I CA -0.302 60.983 61.300 -0.024 0.000 1.042 51 I CB 1.780 39.780 38.000 0.001 0.000 1.242 51 I HN 0.793 nan 8.210 nan 0.000 0.421 52 S N 3.758 119.416 115.700 -0.070 0.000 2.634 52 S HA 0.175 4.642 4.470 -0.004 0.000 0.261 52 S C 1.342 175.783 174.600 -0.264 0.000 1.271 52 S CA 0.077 58.163 58.200 -0.190 0.000 0.985 52 S CB 1.426 64.578 63.200 -0.080 0.000 0.968 52 S HN 0.801 nan 8.310 nan 0.000 0.568 53 S N 0.632 116.075 115.700 -0.428 0.000 2.383 53 S HA -0.143 4.325 4.470 -0.004 0.000 0.229 53 S C 1.615 176.077 174.600 -0.230 0.000 1.030 53 S CA 1.161 59.122 58.200 -0.399 0.000 1.002 53 S CB -1.169 61.734 63.200 -0.496 0.000 0.829 53 S HN 1.203 nan 8.310 nan 0.000 0.467 54 S N -0.379 115.218 115.700 -0.172 0.000 2.572 54 S HA 0.417 4.885 4.470 -0.004 0.000 0.228 54 S C 0.594 175.199 174.600 0.010 0.000 0.963 54 S CA 0.192 58.385 58.200 -0.012 0.000 0.939 54 S CB -0.253 63.028 63.200 0.136 0.000 0.804 54 S HN 0.517 nan 8.310 nan 0.000 0.480 55 S N 0.606 116.294 115.700 -0.020 0.000 3.382 55 S HA -0.197 4.271 4.470 -0.004 0.000 0.293 55 S C 1.184 175.802 174.600 0.032 0.000 1.262 55 S CA 0.957 59.168 58.200 0.018 0.000 0.969 55 S CB -2.480 60.744 63.200 0.041 0.000 1.136 55 S HN 1.077 nan 8.310 nan 0.000 0.635 56 S N -1.316 114.399 115.700 0.025 0.000 2.528 56 S HA 0.212 4.680 4.470 -0.004 0.000 0.219 56 S C 0.151 174.642 174.600 -0.181 0.000 0.985 56 S CA -0.034 58.134 58.200 -0.053 0.000 0.914 56 S CB -0.094 63.081 63.200 -0.042 0.000 0.776 56 S HN 0.549 nan 8.310 nan 0.000 0.526 57 Y N 1.017 121.319 120.300 0.003 0.000 2.328 57 Y HA 0.706 5.253 4.550 -0.004 0.000 0.336 57 Y C -0.183 175.716 175.900 -0.003 0.000 0.960 57 Y CA -1.185 56.923 58.100 0.015 0.000 1.134 57 Y CB 1.078 39.544 38.460 0.010 0.000 1.166 57 Y HN 0.075 nan 8.280 nan 0.000 0.464 58 I N 3.349 124.008 120.570 0.149 0.000 2.569 58 I HA 0.559 4.727 4.170 -0.004 0.000 0.290 58 I C -0.869 175.259 176.117 0.019 0.000 1.088 58 I CA -0.516 60.809 61.300 0.042 0.000 1.047 58 I CB 2.249 40.270 38.000 0.034 0.000 1.237 58 I HN 0.676 nan 8.210 nan 0.000 0.421 59 S N 4.148 119.795 115.700 -0.089 0.000 2.607 59 S HA 0.766 5.234 4.470 -0.004 0.000 0.273 59 S C -1.587 172.878 174.600 -0.226 0.000 1.148 59 S CA -0.836 57.374 58.200 0.016 0.000 0.833 59 S CB 2.040 65.412 63.200 0.286 0.000 1.130 59 S HN 0.429 nan 8.310 nan 0.000 0.470 60 Y N 0.026 120.450 120.300 0.206 0.000 2.492 60 Y HA 0.725 5.272 4.550 -0.005 0.000 0.346 60 Y C 0.486 176.299 175.900 -0.147 0.000 0.997 60 Y CA -0.717 57.318 58.100 -0.108 0.000 1.025 60 Y CB 1.925 40.357 38.460 -0.047 0.000 1.263 60 Y HN 1.119 nan 8.280 nan 0.000 0.454 61 A N 1.589 124.180 122.820 -0.383 0.000 2.483 61 A HA 0.042 4.359 4.320 -0.004 0.000 0.238 61 A C 1.154 178.748 177.584 0.016 0.000 1.070 61 A CA 0.059 52.044 52.037 -0.087 0.000 0.770 61 A CB 0.129 19.013 19.000 -0.194 0.000 1.008 61 A HN 0.945 nan 8.150 nan 0.000 0.497 62 D N 1.180 121.624 120.400 0.073 0.000 2.158 62 D HA -0.163 4.474 4.640 -0.004 0.000 0.197 62 D C 2.214 178.487 176.300 -0.045 0.000 0.995 62 D CA 2.104 56.122 54.000 0.030 0.000 0.846 62 D CB -0.045 40.782 40.800 0.046 0.000 0.941 62 D HN 0.721 nan 8.370 nan 0.000 0.456 63 S N -0.097 115.562 115.700 -0.067 0.000 2.474 63 S HA -0.092 4.375 4.470 -0.004 0.000 0.235 63 S C 1.893 176.345 174.600 -0.246 0.000 0.997 63 S CA 0.983 59.113 58.200 -0.116 0.000 0.949 63 S CB -0.050 63.098 63.200 -0.086 0.000 0.766 63 S HN 0.234 nan 8.310 nan 0.000 0.517 64 V N -2.863 116.854 119.914 -0.328 0.000 3.432 64 V HA 0.472 4.590 4.120 -0.004 0.000 0.298 64 V C 0.244 176.084 176.094 -0.424 0.000 1.464 64 V CA -0.659 61.267 62.300 -0.623 0.000 1.046 64 V CB -0.652 30.575 31.823 -0.993 0.000 0.887 64 V HN 0.190 nan 8.190 nan 0.000 0.441 65 K N 1.805 122.056 120.400 -0.248 0.000 2.472 65 K HA 0.447 4.764 4.320 -0.004 0.000 0.280 65 K C 1.359 177.826 176.600 -0.223 0.000 1.028 65 K CA 1.514 57.665 56.287 -0.226 0.000 1.045 65 K CB 0.160 32.609 32.500 -0.085 0.000 0.902 65 K HN 0.838 nan 8.250 nan 0.000 0.478 66 G N 3.800 112.435 108.800 -0.275 0.000 2.225 66 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.254 66 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.254 66 G C 0.954 175.780 174.900 -0.123 0.000 0.988 66 G CA 0.518 45.516 45.100 -0.170 0.000 0.625 66 G HN 0.663 nan 8.290 nan 0.000 0.527 67 R N -0.960 119.467 120.500 -0.121 0.000 2.225 67 R HA 0.398 4.736 4.340 -0.004 0.000 0.194 67 R C 0.709 177.165 176.300 0.260 0.000 0.949 67 R CA 0.041 56.163 56.100 0.036 0.000 1.088 67 R CB 0.359 30.673 30.300 0.023 0.000 1.106 67 R HN 0.365 nan 8.270 nan 0.000 0.566 68 F N 1.024 120.860 119.950 -0.191 0.000 2.425 68 F HA 0.351 4.876 4.527 -0.003 0.000 0.331 68 F C 0.112 175.810 175.800 -0.170 0.000 1.085 68 F CA -0.797 57.117 58.000 -0.143 0.000 1.028 68 F CB 2.130 41.092 39.000 -0.063 0.000 1.177 68 F HN -0.224 nan 8.300 nan 0.000 0.487 69 T N 4.139 118.781 114.554 0.147 0.000 2.881 69 T HA 0.363 4.711 4.350 -0.004 0.000 0.291 69 T C -0.614 174.252 174.700 0.278 0.000 0.990 69 T CA -0.433 61.796 62.100 0.214 0.000 0.976 69 T CB 1.588 70.517 68.868 0.101 0.000 0.970 69 T HN 0.408 nan 8.240 nan 0.000 0.438 70 I N 3.406 124.231 120.570 0.425 0.000 2.566 70 I HA 0.715 4.883 4.170 -0.004 0.000 0.303 70 I C -0.028 176.251 176.117 0.271 0.000 0.983 70 I CA 0.150 61.642 61.300 0.319 0.000 1.235 70 I CB 0.901 39.062 38.000 0.269 0.000 1.386 70 I HN 0.846 nan 8.210 nan 0.000 0.494 71 S N 6.317 122.195 115.700 0.298 0.000 2.636 71 S HA 0.691 5.159 4.470 -0.004 0.000 0.268 71 S C -1.128 173.654 174.600 0.305 0.000 1.159 71 S CA -1.111 57.253 58.200 0.273 0.000 0.815 71 S CB 1.944 65.305 63.200 0.269 0.000 1.130 71 S HN 0.903 nan 8.310 nan 0.000 0.471 72 R N -0.087 120.567 120.500 0.257 0.000 2.739 72 R HA 0.752 5.089 4.340 -0.004 0.000 0.271 72 R C -2.288 174.157 176.300 0.240 0.000 1.010 72 R CA -0.767 55.446 56.100 0.189 0.000 0.897 72 R CB 1.544 31.924 30.300 0.133 0.000 1.236 72 R HN 0.593 nan 8.270 nan 0.000 0.466 73 D N 0.874 121.405 120.400 0.219 0.000 2.358 73 D HA 0.212 4.850 4.640 -0.004 0.000 0.253 73 D C -0.450 175.961 176.300 0.186 0.000 1.288 73 D CA -0.481 53.648 54.000 0.214 0.000 0.950 73 D CB 1.277 42.245 40.800 0.280 0.000 1.197 73 D HN 0.539 nan 8.370 nan 0.000 0.550 74 N N 1.918 120.746 118.700 0.214 0.000 2.244 74 N HA -0.099 4.638 4.740 -0.004 0.000 0.183 74 N C 1.676 177.263 175.510 0.128 0.000 1.016 74 N CA 1.108 54.320 53.050 0.270 0.000 0.866 74 N CB 0.014 38.606 38.487 0.175 0.000 0.980 74 N HN 0.535 nan 8.380 nan 0.000 0.430 75 A N 0.841 123.708 122.820 0.078 0.000 1.972 75 A HA -0.079 4.239 4.320 -0.004 0.000 0.219 75 A C 1.793 179.372 177.584 -0.008 0.000 1.169 75 A CA 1.260 53.318 52.037 0.034 0.000 0.635 75 A CB -0.134 18.889 19.000 0.038 0.000 0.810 75 A HN 0.226 nan 8.150 nan 0.000 0.446 76 K N -0.262 120.127 120.400 -0.017 0.000 2.372 76 K HA 0.108 4.425 4.320 -0.004 0.000 0.200 76 K C -0.411 176.054 176.600 -0.225 0.000 1.022 76 K CA -0.104 56.141 56.287 -0.070 0.000 1.125 76 K CB 0.139 32.642 32.500 0.006 0.000 0.855 76 K HN 0.428 nan 8.250 nan 0.000 0.524 77 N N 1.796 120.287 118.700 -0.347 0.000 2.714 77 N HA -0.148 4.590 4.740 -0.004 0.000 0.252 77 N C -1.166 173.678 175.510 -1.108 0.000 1.014 77 N CA 0.875 53.367 53.050 -0.930 0.000 0.735 77 N CB -0.893 37.181 38.487 -0.689 0.000 0.924 77 N HN 0.084 nan 8.380 nan 0.000 0.540 78 S N 0.227 115.470 115.700 -0.761 0.000 2.548 78 S HA 0.687 5.154 4.470 -0.004 0.000 0.286 78 S C -0.435 173.873 174.600 -0.487 0.000 1.098 78 S CA -0.801 57.042 58.200 -0.595 0.000 0.930 78 S CB 2.831 65.756 63.200 -0.458 0.000 1.070 78 S HN 0.322 nan 8.310 nan 0.000 0.480 79 L N 2.668 123.612 121.223 -0.465 0.000 2.346 79 L HA 0.729 5.067 4.340 -0.004 0.000 0.276 79 L C -1.972 174.726 176.870 -0.286 0.000 1.006 79 L CA -0.293 54.396 54.840 -0.252 0.000 0.817 79 L CB 0.855 42.864 42.059 -0.084 0.000 1.272 79 L HN 0.721 nan 8.230 nan 0.000 0.421 80 Y N 4.544 125.065 120.300 0.368 0.000 2.536 80 Y HA 0.709 5.256 4.550 -0.006 0.000 0.347 80 Y C -0.936 175.123 175.900 0.265 0.000 1.000 80 Y CA -0.985 57.291 58.100 0.292 0.000 1.051 80 Y CB 2.107 40.642 38.460 0.125 0.000 1.259 80 Y HN 0.524 nan 8.280 nan 0.000 0.468 81 L N 2.911 124.155 121.223 0.035 0.000 2.406 81 L HA 0.446 4.784 4.340 -0.004 0.000 0.270 81 L C -1.078 175.585 176.870 -0.345 0.000 0.982 81 L CA -0.705 53.925 54.840 -0.351 0.000 0.843 81 L CB 1.523 42.856 42.059 -1.209 0.000 1.225 81 L HN 0.643 nan 8.230 nan 0.000 0.412 82 Q N 4.996 124.674 119.800 -0.203 0.000 2.314 82 Q HA 0.534 4.872 4.340 -0.004 0.000 0.257 82 Q C -1.314 174.474 176.000 -0.353 0.000 0.975 82 Q CA 0.405 56.072 55.803 -0.227 0.000 0.933 82 Q CB 0.882 29.556 28.738 -0.106 0.000 1.195 82 Q HN 0.657 nan 8.270 nan 0.000 0.426 83 M N 4.163 123.463 119.600 -0.501 0.000 2.101 83 M HA 0.456 4.934 4.480 -0.004 0.000 0.340 83 M C -0.745 175.400 176.300 -0.260 0.000 1.057 83 M CA -0.665 54.223 55.300 -0.687 0.000 0.984 83 M CB 1.275 33.225 32.600 -1.083 0.000 1.560 83 M HN 0.483 nan 8.290 nan 0.000 0.435 84 N N 0.463 119.136 118.700 -0.045 0.000 2.402 84 N HA 0.430 5.168 4.740 -0.004 0.000 0.294 84 N C -0.313 175.242 175.510 0.074 0.000 1.203 84 N CA -0.453 52.598 53.050 0.001 0.000 0.838 84 N CB 1.806 40.293 38.487 -0.000 0.000 1.306 84 N HN 0.656 nan 8.380 nan 0.000 0.510 85 S N -0.380 115.341 115.700 0.036 0.000 3.631 85 S HA -0.184 4.284 4.470 -0.004 0.000 0.366 85 S C 0.247 174.892 174.600 0.075 0.000 0.993 85 S CA 0.166 58.391 58.200 0.042 0.000 1.167 85 S CB -1.688 61.531 63.200 0.031 0.000 0.909 85 S HN 0.396 nan 8.310 nan 0.000 0.478 86 L N 0.695 121.964 121.223 0.076 0.000 2.483 86 L HA 0.217 4.554 4.340 -0.004 0.000 0.276 86 L C 1.100 178.018 176.870 0.080 0.000 1.213 86 L CA 0.583 55.486 54.840 0.106 0.000 0.843 86 L CB 0.296 42.388 42.059 0.054 0.000 1.107 86 L HN 0.352 nan 8.230 nan 0.000 0.487 87 R N 1.224 121.781 120.500 0.096 0.000 2.912 87 R HA 0.512 4.849 4.340 -0.004 0.000 0.262 87 R C 0.692 177.042 176.300 0.084 0.000 1.057 87 R CA -0.368 55.774 56.100 0.070 0.000 0.981 87 R CB 1.225 31.555 30.300 0.050 0.000 1.201 87 R HN 0.662 nan 8.270 nan 0.000 0.484 88 A N 1.040 123.903 122.820 0.071 0.000 1.917 88 A HA -0.214 4.103 4.320 -0.004 0.000 0.219 88 A C 1.420 179.060 177.584 0.094 0.000 1.182 88 A CA 1.805 53.892 52.037 0.083 0.000 0.633 88 A CB -0.469 18.570 19.000 0.066 0.000 0.819 88 A HN 0.794 nan 8.150 nan 0.000 0.448 89 E N 0.596 120.843 120.200 0.078 0.000 2.409 89 E HA -0.091 4.257 4.350 -0.004 0.000 0.198 89 E C 0.704 177.368 176.600 0.107 0.000 1.024 89 E CA 0.952 57.399 56.400 0.077 0.000 0.861 89 E CB -0.133 29.597 29.700 0.050 0.000 0.788 89 E HN 0.554 nan 8.360 nan 0.000 0.521 90 D N 0.171 120.659 120.400 0.147 0.000 2.349 90 D HA -0.017 4.620 4.640 -0.004 0.000 0.224 90 D C -0.110 176.359 176.300 0.282 0.000 1.029 90 D CA 0.406 54.555 54.000 0.249 0.000 0.879 90 D CB -0.009 40.986 40.800 0.325 0.000 0.906 90 D HN 0.025 nan 8.370 nan 0.000 0.528 91 T N 1.429 116.098 114.554 0.193 0.000 2.817 91 T HA 0.443 4.790 4.350 -0.004 0.000 0.295 91 T C 0.215 175.018 174.700 0.173 0.000 0.958 91 T CA 0.046 62.256 62.100 0.183 0.000 1.157 91 T CB 0.828 69.784 68.868 0.146 0.000 0.898 91 T HN 0.163 nan 8.240 nan 0.000 0.536 92 A N 3.097 126.041 122.820 0.207 0.000 2.522 92 A HA 0.546 4.864 4.320 -0.004 0.000 0.294 92 A C -0.983 176.670 177.584 0.116 0.000 1.001 92 A CA -0.848 51.246 52.037 0.096 0.000 0.642 92 A CB 0.627 19.582 19.000 -0.075 0.000 1.326 92 A HN 0.560 nan 8.150 nan 0.000 0.435 93 V N 1.093 121.002 119.914 -0.008 0.000 2.530 93 V HA 0.336 4.453 4.120 -0.004 0.000 0.282 93 V C -0.813 175.140 176.094 -0.235 0.000 1.048 93 V CA 0.371 62.607 62.300 -0.107 0.000 0.997 93 V CB 0.386 32.051 31.823 -0.263 0.000 0.987 93 V HN 0.651 nan 8.190 nan 0.000 0.477 94 Y N 4.484 124.667 120.300 -0.195 0.000 2.331 94 Y HA 0.571 5.119 4.550 -0.003 0.000 0.338 94 Y C -0.145 175.761 175.900 0.010 0.000 0.976 94 Y CA -0.446 57.664 58.100 0.016 0.000 1.137 94 Y CB 1.227 39.723 38.460 0.060 0.000 1.172 94 Y HN 0.500 nan 8.280 nan 0.000 0.478 95 F N 2.407 122.631 119.950 0.456 0.000 2.425 95 F HA 0.539 5.064 4.527 -0.004 0.000 0.331 95 F C 0.276 176.188 175.800 0.187 0.000 1.085 95 F CA -1.191 57.032 58.000 0.370 0.000 1.028 95 F CB 0.884 40.174 39.000 0.483 0.000 1.177 95 F HN 0.440 nan 8.300 nan 0.000 0.487 96 c N 1.052 119.669 118.600 0.028 0.000 2.365 96 c HA 0.991 5.559 4.570 -0.004 0.000 0.349 96 c C -0.126 173.727 174.090 -0.396 0.000 1.191 96 c CA -0.836 55.191 56.329 -0.503 0.000 2.114 96 c CB 0.291 42.276 42.510 -0.875 0.000 2.367 96 c HN 1.074 nan 8.230 nan 0.000 0.530 97 A N 2.334 124.763 122.820 -0.651 0.000 2.574 97 A HA 0.867 5.185 4.320 -0.004 0.000 0.297 97 A C -0.528 176.627 177.584 -0.715 0.000 1.062 97 A CA -0.866 50.693 52.037 -0.797 0.000 0.686 97 A CB 1.123 19.222 19.000 -1.501 0.000 1.285 97 A HN 1.124 nan 8.150 nan 0.000 0.403 98 R N 1.094 121.294 120.500 -0.500 0.000 2.643 98 R HA 0.779 5.117 4.340 -0.004 0.000 0.272 98 R C -1.426 174.751 176.300 -0.205 0.000 0.995 98 R CA -0.424 55.480 56.100 -0.326 0.000 1.032 98 R CB 1.408 31.528 30.300 -0.301 0.000 1.126 98 R HN 0.714 nan 8.270 nan 0.000 0.505 99 D N 1.564 121.934 120.400 -0.049 0.000 2.947 99 D HA 0.057 4.694 4.640 -0.004 0.000 0.224 99 D C -1.266 175.065 176.300 0.052 0.000 1.230 99 D CA -0.671 53.407 54.000 0.129 0.000 0.871 99 D CB 1.027 41.930 40.800 0.172 0.000 1.671 99 D HN 0.599 nan 8.370 nan 0.000 0.507 100 Y N 1.315 121.528 120.300 -0.146 0.000 2.702 100 Y HA 0.120 4.668 4.550 -0.004 0.000 0.336 100 Y C 0.258 175.704 175.900 -0.757 0.000 1.235 100 Y CA 0.499 58.107 58.100 -0.821 0.000 1.492 100 Y CB 0.723 38.609 38.460 -0.957 0.000 1.308 100 Y HN 0.324 nan 8.280 nan 0.000 0.589 101 D N 5.612 125.080 120.400 -1.553 0.000 2.393 101 D HA 0.052 4.690 4.640 -0.004 0.000 0.232 101 D C -0.529 175.125 176.300 -1.077 0.000 1.192 101 D CA 0.099 53.408 54.000 -1.152 0.000 0.882 101 D CB -0.292 39.784 40.800 -1.207 0.000 1.038 101 D HN 0.508 nan 8.370 nan 0.000 0.499 102 F N 2.004 121.760 119.950 -0.323 0.000 2.660 102 F HA 0.172 4.697 4.527 -0.003 0.000 0.302 102 F C 0.382 176.230 175.800 0.081 0.000 1.103 102 F CA -0.556 57.455 58.000 0.019 0.000 1.340 102 F CB -0.361 38.692 39.000 0.088 0.000 1.048 102 F HN 0.436 nan 8.300 nan 0.000 0.551 103 W N 0.525 121.774 121.300 -0.085 0.000 5.361 103 W HA -0.332 4.326 4.660 -0.005 0.000 0.385 103 W C 1.410 177.865 176.519 -0.107 0.000 1.458 103 W CA 0.528 57.847 57.345 -0.042 0.000 0.922 103 W CB -2.240 27.260 29.460 0.066 0.000 2.606 103 W HN 0.334 nan 8.180 nan 0.000 1.450 104 S N -3.733 111.809 115.700 -0.264 0.000 2.929 104 S HA -0.354 4.113 4.470 -0.004 0.000 0.271 104 S C 1.371 175.796 174.600 -0.291 0.000 1.295 104 S CA 1.455 59.407 58.200 -0.413 0.000 1.277 104 S CB -1.725 61.431 63.200 -0.072 0.000 1.557 104 S HN 1.677 nan 8.310 nan 0.000 0.666 105 A N 0.112 122.886 122.820 -0.077 0.000 2.015 105 A HA 0.448 4.766 4.320 -0.004 0.000 0.219 105 A C 0.714 178.255 177.584 -0.071 0.000 1.163 105 A CA 1.515 53.548 52.037 -0.007 0.000 0.646 105 A CB -0.169 18.901 19.000 0.116 0.000 0.806 105 A HN 1.670 nan 8.150 nan 0.000 0.448 106 Y N -2.537 117.531 120.300 -0.387 0.000 2.521 106 Y HA 0.493 5.040 4.550 -0.004 0.000 0.332 106 Y C -1.886 173.705 175.900 -0.516 0.000 1.121 106 Y CA -1.296 56.532 58.100 -0.454 0.000 1.037 106 Y CB 0.926 39.023 38.460 -0.605 0.000 1.330 106 Y HN 0.082 nan 8.280 nan 0.000 0.452 107 Y N 4.538 124.342 120.300 -0.827 0.000 2.491 107 Y HA 0.259 4.806 4.550 -0.004 0.000 0.334 107 Y C 0.057 175.487 175.900 -0.784 0.000 0.969 107 Y CA -0.632 57.124 58.100 -0.572 0.000 1.241 107 Y CB 0.768 38.997 38.460 -0.385 0.000 1.105 107 Y HN 0.606 nan 8.280 nan 0.000 0.503 108 D N 1.830 122.111 120.400 -0.199 0.000 2.411 108 D HA 0.511 5.149 4.640 -0.004 0.000 0.251 108 D C -0.105 176.261 176.300 0.110 0.000 1.201 108 D CA -0.312 53.719 54.000 0.052 0.000 0.996 108 D CB 1.230 42.345 40.800 0.524 0.000 1.101 108 D HN 0.567 nan 8.370 nan 0.000 0.504 109 A N 0.711 123.626 122.820 0.159 0.000 2.366 109 A HA 0.278 4.596 4.320 -0.004 0.000 0.249 109 A C 0.061 177.843 177.584 0.330 0.000 1.084 109 A CA -0.307 51.807 52.037 0.129 0.000 0.794 109 A CB -0.087 18.989 19.000 0.128 0.000 1.034 109 A HN 0.563 nan 8.150 nan 0.000 0.491 110 F N 1.372 121.363 119.950 0.069 0.000 2.494 110 F HA 0.064 4.589 4.527 -0.003 0.000 0.351 110 F C 0.843 176.714 175.800 0.119 0.000 1.205 110 F CA -0.615 57.367 58.000 -0.030 0.000 1.125 110 F CB 0.625 39.471 39.000 -0.257 0.000 1.268 110 F HN 0.841 nan 8.300 nan 0.000 0.593 111 D N 1.360 121.908 120.400 0.247 0.000 2.346 111 D HA 0.015 4.653 4.640 -0.004 0.000 0.206 111 D C 0.245 176.653 176.300 0.180 0.000 1.001 111 D CA 0.544 54.673 54.000 0.215 0.000 0.871 111 D CB 0.330 41.225 40.800 0.159 0.000 0.943 111 D HN 0.150 nan 8.370 nan 0.000 0.518 112 V N 0.562 120.532 119.914 0.093 0.000 2.686 112 V HA 0.407 4.524 4.120 -0.004 0.000 0.306 112 V C -1.336 174.807 176.094 0.082 0.000 1.065 112 V CA -0.962 61.384 62.300 0.078 0.000 0.894 112 V CB 1.914 33.637 31.823 -0.167 0.000 1.004 112 V HN 0.015 nan 8.190 nan 0.000 0.424 113 W N 1.787 123.058 121.300 -0.048 0.000 2.719 113 W HA 0.792 5.450 4.660 -0.004 0.000 0.352 113 W C 0.685 177.219 176.519 0.025 0.000 1.085 113 W CA -0.487 56.849 57.345 -0.015 0.000 1.187 113 W CB 1.569 31.008 29.460 -0.035 0.000 1.417 113 W HN 0.772 nan 8.180 nan 0.000 0.557 114 G N 0.393 109.381 108.800 0.312 0.000 2.535 114 G HA2 0.211 4.169 3.960 -0.004 0.000 0.282 114 G HA3 0.211 4.169 3.960 -0.004 0.000 0.282 114 G C 0.191 175.330 174.900 0.400 0.000 1.350 114 G CA -0.264 44.998 45.100 0.269 0.000 1.039 114 G HN 0.392 nan 8.290 nan 0.000 0.509 115 Q N -0.580 119.401 119.800 0.302 0.000 2.408 115 Q HA 0.240 4.578 4.340 -0.004 0.000 0.205 115 Q C 1.139 177.317 176.000 0.297 0.000 0.919 115 Q CA 0.743 56.736 55.803 0.315 0.000 0.932 115 Q CB 0.456 29.298 28.738 0.175 0.000 1.058 115 Q HN 1.152 nan 8.270 nan 0.000 0.517 116 G N 0.586 109.498 108.800 0.187 0.000 2.690 116 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.686 116 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.686 116 G C -0.769 174.095 174.900 -0.061 0.000 1.277 116 G CA -0.144 44.854 45.100 -0.170 0.000 0.799 116 G HN 0.101 nan 8.290 nan 0.000 0.613 117 T N 0.430 114.956 114.554 -0.046 0.000 2.893 117 T HA 0.628 4.975 4.350 -0.004 0.000 0.293 117 T C 0.044 174.743 174.700 -0.001 0.000 1.027 117 T CA -0.157 61.942 62.100 -0.002 0.000 0.988 117 T CB 1.351 70.240 68.868 0.035 0.000 1.043 117 T HN 1.243 nan 8.240 nan 0.000 0.461 118 M N 5.031 124.623 119.600 -0.013 0.000 2.249 118 M HA 0.673 5.151 4.480 -0.004 0.000 0.351 118 M C -1.549 174.755 176.300 0.006 0.000 1.180 118 M CA -0.296 55.008 55.300 0.007 0.000 1.127 118 M CB 0.893 33.483 32.600 -0.018 0.000 1.546 118 M HN 0.359 nan 8.290 nan 0.000 0.461 119 V N 4.400 124.350 119.914 0.061 0.000 2.525 119 V HA 0.547 4.664 4.120 -0.004 0.000 0.299 119 V C -0.721 175.412 176.094 0.065 0.000 1.034 119 V CA -0.594 61.714 62.300 0.014 0.000 0.863 119 V CB 2.088 33.868 31.823 -0.071 0.000 0.999 119 V HN 0.924 nan 8.190 nan 0.000 0.423 120 T N 4.383 118.957 114.554 0.032 0.000 2.807 120 T HA 0.594 4.942 4.350 -0.004 0.000 0.279 120 T C -0.501 174.253 174.700 0.090 0.000 0.993 120 T CA -0.446 61.697 62.100 0.071 0.000 0.970 120 T CB 1.745 70.632 68.868 0.032 0.000 0.950 120 T HN 0.304 nan 8.240 nan 0.000 0.441 121 V N 3.061 123.048 119.914 0.122 0.000 2.350 121 V HA 0.717 4.834 4.120 -0.004 0.000 0.285 121 V C -0.103 176.076 176.094 0.142 0.000 1.014 121 V CA -0.448 61.919 62.300 0.111 0.000 0.831 121 V CB 1.261 33.141 31.823 0.095 0.000 1.000 121 V HN 0.914 nan 8.190 nan 0.000 0.433 122 S N 2.448 118.240 115.700 0.154 0.000 2.536 122 S HA 0.380 4.847 4.470 -0.004 0.000 0.271 122 S C 0.953 175.598 174.600 0.076 0.000 1.134 122 S CA 0.104 58.392 58.200 0.147 0.000 0.897 122 S CB 2.178 65.559 63.200 0.303 0.000 1.094 122 S HN 0.878 nan 8.310 nan 0.000 0.473 123 S N 2.306 118.015 115.700 0.015 0.000 2.515 123 S HA 0.264 4.731 4.470 -0.004 0.000 0.231 123 S C 0.788 175.366 174.600 -0.037 0.000 0.987 123 S CA 0.302 58.497 58.200 -0.008 0.000 0.936 123 S CB -0.307 62.879 63.200 -0.023 0.000 0.766 123 S HN 1.016 nan 8.310 nan 0.000 0.528 124 A N 1.559 124.322 122.820 -0.095 0.000 2.309 124 A HA 0.684 5.002 4.320 -0.004 0.000 0.298 124 A C 0.402 177.979 177.584 -0.011 0.000 1.165 124 A CA -0.571 51.361 52.037 -0.175 0.000 0.821 124 A CB 0.623 19.299 19.000 -0.540 0.000 1.102 124 A HN 0.302 nan 8.150 nan 0.000 0.500 125 S N 0.309 116.027 115.700 0.029 0.000 2.632 125 S HA 0.371 4.839 4.470 -0.004 0.000 0.267 125 S C 0.738 175.486 174.600 0.247 0.000 1.276 125 S CA -0.195 58.080 58.200 0.125 0.000 0.998 125 S CB 0.939 64.185 63.200 0.077 0.000 0.953 125 S HN 0.878 nan 8.310 nan 0.000 0.547 126 T N 1.357 116.074 114.554 0.272 0.000 2.930 126 T HA 0.230 4.578 4.350 -0.004 0.000 0.306 126 T C -0.431 174.438 174.700 0.282 0.000 1.045 126 T CA 0.025 62.330 62.100 0.342 0.000 1.134 126 T CB -0.052 68.942 68.868 0.212 0.000 0.961 126 T HN 0.534 nan 8.240 nan 0.000 0.545 127 K N 3.111 123.724 120.400 0.354 0.000 2.541 127 K HA 0.548 4.866 4.320 -0.004 0.000 0.250 127 K C 0.206 176.951 176.600 0.242 0.000 0.950 127 K CA -0.817 55.617 56.287 0.245 0.000 0.805 127 K CB 1.246 33.858 32.500 0.186 0.000 1.166 127 K HN 0.788 nan 8.250 nan 0.000 0.430 128 G N 3.672 112.582 108.800 0.183 0.000 2.606 128 G HA2 0.273 4.231 3.960 -0.004 0.000 0.252 128 G HA3 0.273 4.231 3.960 -0.004 0.000 0.252 128 G C -2.404 172.505 174.900 0.014 0.000 1.206 128 G CA -0.920 44.244 45.100 0.107 0.000 0.861 128 G HN 0.453 nan 8.290 nan 0.000 0.561 129 P HA 0.253 nan 4.420 nan 0.000 0.282 129 P C -0.467 176.811 177.300 -0.036 0.000 1.249 129 P CA -0.417 62.681 63.100 -0.004 0.000 0.806 129 P CB 1.530 33.181 31.700 -0.080 0.000 0.984 130 S N 0.738 116.427 115.700 -0.018 0.000 2.513 130 S HA 0.335 4.803 4.470 -0.004 0.000 0.276 130 S C 0.077 174.502 174.600 -0.293 0.000 1.254 130 S CA -0.509 57.587 58.200 -0.174 0.000 1.053 130 S CB 0.413 63.567 63.200 -0.077 0.000 0.958 130 S HN 0.199 nan 8.310 nan 0.000 0.491 131 V N 4.665 124.284 119.914 -0.492 0.000 2.417 131 V HA 0.540 4.657 4.120 -0.004 0.000 0.291 131 V C -0.944 174.784 176.094 -0.611 0.000 1.024 131 V CA -0.568 61.504 62.300 -0.379 0.000 0.861 131 V CB 0.603 32.289 31.823 -0.227 0.000 0.985 131 V HN 0.740 nan 8.190 nan 0.000 0.436 132 F N 5.667 125.625 119.950 0.014 0.000 2.532 132 F HA 0.631 5.156 4.527 -0.003 0.000 0.321 132 F C -2.219 173.602 175.800 0.035 0.000 1.089 132 F CA -2.762 55.251 58.000 0.022 0.000 0.926 132 F CB 2.193 41.207 39.000 0.022 0.000 1.168 132 F HN 0.283 nan 8.300 nan 0.000 0.459 133 P HA 0.212 nan 4.420 nan 0.000 0.276 133 P C -0.950 176.448 177.300 0.163 0.000 1.230 133 P CA -0.094 63.108 63.100 0.170 0.000 0.776 133 P CB 1.161 32.946 31.700 0.141 0.000 0.888 134 L N 2.587 123.903 121.223 0.155 0.000 2.321 134 L HA 0.456 4.793 4.340 -0.004 0.000 0.272 134 L C 0.874 177.795 176.870 0.084 0.000 1.050 134 L CA -0.861 54.042 54.840 0.104 0.000 0.893 134 L CB 0.786 42.900 42.059 0.091 0.000 1.272 134 L HN 0.364 nan 8.230 nan 0.000 0.435 135 A N 5.487 128.348 122.820 0.069 0.000 2.425 135 A HA 0.525 4.843 4.320 -0.004 0.000 0.249 135 A C -2.088 175.513 177.584 0.028 0.000 1.084 135 A CA -1.000 51.072 52.037 0.059 0.000 0.781 135 A CB -0.288 18.745 19.000 0.056 0.000 1.019 135 A HN 0.411 nan 8.150 nan 0.000 0.490 136 P HA 0.066 nan 4.420 nan 0.000 0.268 136 P C 0.185 177.485 177.300 0.001 0.000 1.205 136 P CA 0.041 63.135 63.100 -0.010 0.000 0.771 136 P CB 0.748 32.434 31.700 -0.023 0.000 0.858 137 S N 1.772 117.468 115.700 -0.007 0.000 2.584 137 S HA 0.078 4.546 4.470 -0.004 0.000 0.270 137 S C 0.509 175.110 174.600 0.002 0.000 1.346 137 S CA -0.344 57.854 58.200 -0.002 0.000 1.018 137 S CB -0.285 62.911 63.200 -0.008 0.000 0.899 137 S HN 0.367 nan 8.310 nan 0.000 0.542 138 S N 3.334 119.037 115.700 0.004 0.000 4.183 138 S HA 0.302 4.769 4.470 -0.004 0.000 0.195 138 S C -0.359 174.244 174.600 0.005 0.000 1.421 138 S CA -0.356 57.849 58.200 0.007 0.000 0.920 138 S CB -0.466 62.739 63.200 0.008 0.000 1.525 138 S HN 0.490 nan 8.310 nan 0.000 0.447 144 G N 0.660 109.459 108.800 -0.002 0.000 3.198 144 G HA2 0.734 4.691 3.960 -0.004 0.000 0.203 144 G HA3 0.734 4.691 3.960 -0.004 0.000 0.203 144 G C 0.577 175.472 174.900 -0.008 0.000 1.950 144 G CA 0.642 45.740 45.100 -0.004 0.000 0.798 144 G HN 1.301 nan 8.290 nan 0.000 0.720 145 T N -2.049 112.496 114.554 -0.015 0.000 2.945 145 T HA 0.741 5.089 4.350 -0.004 0.000 0.286 145 T C -0.397 174.282 174.700 -0.036 0.000 1.025 145 T CA -0.015 62.068 62.100 -0.028 0.000 1.039 145 T CB 1.912 70.760 68.868 -0.034 0.000 1.068 145 T HN 1.047 nan 8.240 nan 0.000 0.497 146 A N 0.776 123.561 122.820 -0.058 0.000 2.413 146 A HA 0.910 5.228 4.320 -0.004 0.000 0.307 146 A C -0.289 177.230 177.584 -0.108 0.000 1.087 146 A CA -0.955 51.042 52.037 -0.067 0.000 0.750 146 A CB 1.302 20.267 19.000 -0.058 0.000 1.296 146 A HN 1.475 nan 8.150 nan 0.000 0.423 147 A N 0.902 123.667 122.820 -0.092 0.000 2.304 147 A HA 0.753 5.070 4.320 -0.004 0.000 0.323 147 A C -0.572 176.939 177.584 -0.121 0.000 1.195 147 A CA -0.371 51.598 52.037 -0.113 0.000 0.826 147 A CB 0.171 19.133 19.000 -0.063 0.000 1.184 147 A HN 1.943 nan 8.150 nan 0.000 0.496 148 L N 0.102 121.214 121.223 -0.185 0.000 2.415 148 L HA 1.086 5.424 4.340 -0.004 0.000 0.256 148 L C 0.011 176.812 176.870 -0.115 0.000 1.010 148 L CA -0.086 54.677 54.840 -0.128 0.000 0.826 148 L CB 1.596 43.561 42.059 -0.157 0.000 1.405 148 L HN 1.106 nan 8.230 nan 0.000 0.410 149 G N -1.121 107.735 108.800 0.093 0.000 2.570 149 G HA2 0.622 4.580 3.960 -0.004 0.000 0.310 149 G HA3 0.622 4.580 3.960 -0.004 0.000 0.310 149 G C -1.567 173.597 174.900 0.441 0.000 1.266 149 G CA -0.106 45.192 45.100 0.330 0.000 0.825 149 G HN 1.502 nan 8.290 nan 0.000 0.483 150 c N -1.181 117.657 118.600 0.395 0.000 2.888 150 c HA 0.836 5.403 4.570 -0.004 0.000 0.308 150 c C -0.856 173.330 174.090 0.160 0.000 1.213 150 c CA -1.084 55.372 56.329 0.211 0.000 1.461 150 c CB 0.615 43.167 42.510 0.071 0.000 1.934 150 c HN 1.082 nan 8.230 nan 0.000 0.474 151 L N 3.529 124.849 121.223 0.162 0.000 2.272 151 L HA 0.769 5.107 4.340 -0.004 0.000 0.289 151 L C -0.552 176.424 176.870 0.175 0.000 1.032 151 L CA -0.147 54.796 54.840 0.172 0.000 0.810 151 L CB 1.400 43.580 42.059 0.201 0.000 1.205 151 L HN 0.722 nan 8.230 nan 0.000 0.422 152 V N 5.850 125.858 119.914 0.155 0.000 2.293 152 V HA 0.432 4.550 4.120 -0.004 0.000 0.275 152 V C 0.090 176.333 176.094 0.249 0.000 1.021 152 V CA -0.642 61.741 62.300 0.139 0.000 0.815 152 V CB 0.753 32.619 31.823 0.072 0.000 1.025 152 V HN 0.706 nan 8.190 nan 0.000 0.448 153 K N 2.795 123.335 120.400 0.233 0.000 2.164 153 K HA 0.430 4.748 4.320 -0.004 0.000 0.258 153 K C -0.473 176.247 176.600 0.200 0.000 0.951 153 K CA -0.646 55.779 56.287 0.229 0.000 0.844 153 K CB 1.036 33.705 32.500 0.281 0.000 1.099 153 K HN 0.644 nan 8.250 nan 0.000 0.435 154 D N 1.768 122.234 120.400 0.110 0.000 2.746 154 D HA -0.204 4.434 4.640 -0.004 0.000 0.241 154 D C -0.932 175.429 176.300 0.101 0.000 1.140 154 D CA 1.125 55.158 54.000 0.055 0.000 0.707 154 D CB -1.393 39.450 40.800 0.072 0.000 1.034 154 D HN 0.463 nan 8.370 nan 0.000 0.423 155 Y N -1.425 118.916 120.300 0.069 0.000 2.602 155 Y HA 0.814 5.362 4.550 -0.004 0.000 0.330 155 Y C -0.653 175.416 175.900 0.282 0.000 1.114 155 Y CA -1.726 56.374 58.100 0.000 0.000 1.182 155 Y CB 1.471 39.710 38.460 -0.368 0.000 1.305 155 Y HN -0.029 nan 8.280 nan 0.000 0.502 156 F N 2.283 122.418 119.950 0.310 0.000 2.669 156 F HA 0.570 5.095 4.527 -0.004 0.000 0.315 156 F C -3.074 172.987 175.800 0.436 0.000 1.109 156 F CA -1.949 56.276 58.000 0.376 0.000 1.028 156 F CB 2.059 41.190 39.000 0.217 0.000 1.287 156 F HN 0.457 nan 8.300 nan 0.000 0.452 157 P HA 0.225 nan 4.420 nan 0.000 0.306 157 P C -0.907 176.343 177.300 -0.083 0.000 1.309 157 P CA -0.175 62.471 63.100 -0.756 0.000 0.759 157 P CB 0.928 32.034 31.700 -0.989 0.000 1.314 158 E N 0.111 120.112 120.200 -0.331 0.000 2.408 158 E HA 0.180 4.528 4.350 -0.004 0.000 0.259 158 E C -1.732 174.802 176.600 -0.110 0.000 1.110 158 E CA -0.808 55.475 56.400 -0.195 0.000 0.929 158 E CB -0.446 29.017 29.700 -0.394 0.000 0.971 158 E HN 0.444 nan 8.360 nan 0.000 0.438 159 P HA 0.268 nan 4.420 nan 0.000 0.287 159 P C -0.851 176.432 177.300 -0.030 0.000 1.292 159 P CA -0.622 62.455 63.100 -0.039 0.000 0.879 159 P CB 1.343 33.013 31.700 -0.050 0.000 1.214 160 V N -2.264 117.568 119.914 -0.137 0.000 2.715 160 V HA 0.847 4.964 4.120 -0.004 0.000 0.310 160 V C -0.153 175.875 176.094 -0.110 0.000 1.054 160 V CA -0.568 61.617 62.300 -0.190 0.000 0.928 160 V CB 1.216 32.745 31.823 -0.490 0.000 1.007 160 V HN 0.803 nan 8.190 nan 0.000 0.437 161 T N 1.007 115.508 114.554 -0.088 0.000 2.888 161 T HA 0.819 5.166 4.350 -0.004 0.000 0.284 161 T C -0.616 174.042 174.700 -0.070 0.000 1.017 161 T CA -0.690 61.377 62.100 -0.054 0.000 1.022 161 T CB 1.575 70.419 68.868 -0.040 0.000 1.013 161 T HN 1.010 nan 8.240 nan 0.000 0.465 162 V N 2.814 122.704 119.914 -0.040 0.000 2.588 162 V HA 0.747 4.865 4.120 -0.004 0.000 0.304 162 V C 0.089 176.155 176.094 -0.048 0.000 1.042 162 V CA -0.757 61.493 62.300 -0.084 0.000 0.877 162 V CB 1.654 33.447 31.823 -0.051 0.000 0.996 162 V HN 1.294 nan 8.190 nan 0.000 0.425 163 S N 2.778 118.397 115.700 -0.134 0.000 2.671 163 S HA 0.840 5.308 4.470 -0.004 0.000 0.299 163 S C -1.699 172.795 174.600 -0.177 0.000 1.116 163 S CA -0.768 57.414 58.200 -0.028 0.000 0.912 163 S CB 1.977 65.178 63.200 0.001 0.000 1.130 163 S HN 0.526 nan 8.310 nan 0.000 0.501 164 W N 0.652 121.982 121.300 0.050 0.000 2.702 164 W HA 0.524 5.182 4.660 -0.004 0.000 0.331 164 W C -0.199 176.361 176.519 0.068 0.000 1.049 164 W CA -0.330 57.058 57.345 0.071 0.000 1.230 164 W CB 0.946 30.464 29.460 0.097 0.000 1.408 164 W HN 0.822 nan 8.180 nan 0.000 0.492 165 N N 1.839 120.700 118.700 0.268 0.000 2.708 165 N HA -0.247 4.491 4.740 -0.004 0.000 0.251 165 N C 0.144 175.711 175.510 0.096 0.000 1.017 165 N CA 1.765 54.909 53.050 0.156 0.000 0.742 165 N CB -1.598 36.989 38.487 0.166 0.000 0.943 165 N HN 0.537 nan 8.380 nan 0.000 0.539 166 S N -3.083 112.653 115.700 0.059 0.000 3.635 166 S HA -0.130 4.337 4.470 -0.004 0.000 0.328 166 S C 1.343 175.971 174.600 0.048 0.000 1.135 166 S CA 1.681 59.900 58.200 0.031 0.000 0.942 166 S CB -1.556 61.655 63.200 0.018 0.000 0.930 166 S HN 1.603 nan 8.310 nan 0.000 0.512 167 G N -0.371 108.478 108.800 0.081 0.000 2.195 167 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.246 167 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.246 167 G C 0.886 175.837 174.900 0.084 0.000 0.984 167 G CA 0.890 46.038 45.100 0.081 0.000 0.633 167 G HN 1.726 nan 8.290 nan 0.000 0.525 168 A N -0.880 121.991 122.820 0.086 0.000 2.067 168 A HA 0.536 4.854 4.320 -0.004 0.000 0.219 168 A C 1.169 178.809 177.584 0.094 0.000 1.158 168 A CA 1.736 53.817 52.037 0.074 0.000 0.661 168 A CB 0.043 19.079 19.000 0.061 0.000 0.801 168 A HN 1.335 nan 8.150 nan 0.000 0.452 169 L N 0.598 121.905 121.223 0.142 0.000 2.316 169 L HA 0.501 4.839 4.340 -0.004 0.000 0.280 169 L C 0.784 177.740 176.870 0.143 0.000 1.006 169 L CA 0.814 55.744 54.840 0.149 0.000 0.836 169 L CB 1.490 43.681 42.059 0.220 0.000 1.221 169 L HN 0.257 nan 8.230 nan 0.000 0.418 170 T N -0.951 113.654 114.554 0.085 0.000 3.010 170 T HA 0.176 4.524 4.350 -0.004 0.000 0.252 170 T C 0.771 175.489 174.700 0.029 0.000 0.963 170 T CA 0.387 62.530 62.100 0.071 0.000 0.952 170 T CB -0.104 68.799 68.868 0.058 0.000 1.182 170 T HN 0.458 nan 8.240 nan 0.000 0.495 171 S N 0.829 116.538 115.700 0.014 0.000 2.510 171 S HA 0.466 4.934 4.470 -0.004 0.000 0.279 171 S C 1.552 176.130 174.600 -0.037 0.000 1.284 171 S CA 0.710 58.905 58.200 -0.009 0.000 1.059 171 S CB -0.313 62.885 63.200 -0.003 0.000 0.901 171 S HN 1.397 nan 8.310 nan 0.000 0.491 172 G N 3.001 111.772 108.800 -0.047 0.000 2.176 172 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.253 172 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.253 172 G C 0.058 174.907 174.900 -0.085 0.000 0.979 172 G CA 0.084 45.142 45.100 -0.070 0.000 0.641 172 G HN 0.949 nan 8.290 nan 0.000 0.530 173 V N 1.104 120.981 119.914 -0.062 0.000 2.461 173 V HA 0.497 4.615 4.120 -0.004 0.000 0.275 173 V C 0.334 176.481 176.094 0.087 0.000 1.047 173 V CA -0.105 62.178 62.300 -0.029 0.000 0.955 173 V CB 1.391 33.242 31.823 0.047 0.000 0.988 173 V HN 0.429 nan 8.190 nan 0.000 0.471 174 H N 2.825 121.905 119.070 0.016 0.000 2.906 174 H HA 0.396 4.950 4.556 -0.004 0.000 0.324 174 H C -0.679 174.722 175.328 0.121 0.000 0.973 174 H CA -0.573 55.471 56.048 -0.006 0.000 1.321 174 H CB 1.128 30.843 29.762 -0.080 0.000 1.535 174 H HN 0.651 nan 8.280 nan 0.000 0.518 175 T N 6.079 120.822 114.554 0.315 0.000 2.733 175 T HA 0.173 4.521 4.350 -0.004 0.000 0.294 175 T C -0.324 174.468 174.700 0.153 0.000 0.956 175 T CA -0.328 61.931 62.100 0.265 0.000 0.987 175 T CB -0.055 68.948 68.868 0.224 0.000 0.920 175 T HN 0.250 nan 8.240 nan 0.000 0.470 176 F N 3.992 123.930 119.950 -0.021 0.000 2.382 176 F HA 0.393 4.917 4.527 -0.004 0.000 0.331 176 F C -1.665 174.166 175.800 0.051 0.000 1.121 176 F CA -2.364 55.605 58.000 -0.053 0.000 1.183 176 F CB 0.104 39.031 39.000 -0.121 0.000 1.207 176 F HN 0.346 nan 8.300 nan 0.000 0.555 177 P HA 0.167 nan 4.420 nan 0.000 0.268 177 P C -0.914 176.510 177.300 0.206 0.000 1.205 177 P CA -0.253 62.953 63.100 0.178 0.000 0.771 177 P CB 0.439 32.224 31.700 0.142 0.000 0.858 178 A N 3.021 125.964 122.820 0.205 0.000 2.425 178 A HA 0.269 4.586 4.320 -0.004 0.000 0.242 178 A C 0.076 177.789 177.584 0.215 0.000 1.077 178 A CA -0.254 51.925 52.037 0.238 0.000 0.781 178 A CB 0.127 19.307 19.000 0.299 0.000 1.020 178 A HN 0.455 nan 8.150 nan 0.000 0.494 179 V N 2.830 122.847 119.914 0.172 0.000 2.539 179 V HA 0.508 4.625 4.120 -0.004 0.000 0.292 179 V C -0.451 175.693 176.094 0.083 0.000 1.045 179 V CA -0.702 61.666 62.300 0.113 0.000 0.945 179 V CB 1.336 33.193 31.823 0.056 0.000 0.993 179 V HN 0.875 nan 8.190 nan 0.000 0.464 180 L N 6.696 127.924 121.223 0.008 0.000 2.264 180 L HA 0.491 4.829 4.340 -0.004 0.000 0.289 180 L C 0.101 176.865 176.870 -0.176 0.000 1.044 180 L CA 0.365 55.074 54.840 -0.218 0.000 0.807 180 L CB 1.251 43.186 42.059 -0.206 0.000 1.192 180 L HN 0.780 nan 8.230 nan 0.000 0.425 181 Q N 2.748 122.415 119.800 -0.222 0.000 2.260 181 Q HA 0.265 4.603 4.340 -0.004 0.000 0.242 181 Q C 1.215 177.134 176.000 -0.135 0.000 0.932 181 Q CA -0.221 55.498 55.803 -0.140 0.000 0.891 181 Q CB 1.117 29.781 28.738 -0.124 0.000 1.222 181 Q HN 0.798 nan 8.270 nan 0.000 0.453 182 S N 0.830 116.475 115.700 -0.091 0.000 2.407 182 S HA -0.232 4.235 4.470 -0.004 0.000 0.235 182 S C 1.857 176.400 174.600 -0.095 0.000 1.036 182 S CA 1.824 59.977 58.200 -0.079 0.000 1.013 182 S CB -0.323 62.843 63.200 -0.057 0.000 0.820 182 S HN 0.814 nan 8.310 nan 0.000 0.476 183 S N 0.547 116.184 115.700 -0.104 0.000 2.507 183 S HA 0.196 4.664 4.470 -0.004 0.000 0.235 183 S C 1.654 176.159 174.600 -0.159 0.000 0.988 183 S CA 0.986 59.118 58.200 -0.113 0.000 0.944 183 S CB -0.507 62.635 63.200 -0.098 0.000 0.762 183 S HN 0.936 nan 8.310 nan 0.000 0.526 184 G N 0.363 109.049 108.800 -0.190 0.000 2.176 184 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.253 184 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.253 184 G C -0.057 174.664 174.900 -0.298 0.000 0.979 184 G CA 0.304 45.255 45.100 -0.248 0.000 0.641 184 G HN 0.543 nan 8.290 nan 0.000 0.530 185 L N -0.484 120.587 121.223 -0.252 0.000 2.387 185 L HA 0.719 5.057 4.340 -0.004 0.000 0.266 185 L C 0.415 177.070 176.870 -0.357 0.000 1.059 185 L CA -1.400 53.328 54.840 -0.186 0.000 0.801 185 L CB 0.840 42.842 42.059 -0.096 0.000 1.223 185 L HN 0.081 nan 8.230 nan 0.000 0.456 186 Y N -0.473 119.615 120.300 -0.353 0.000 2.457 186 Y HA 0.475 5.022 4.550 -0.004 0.000 0.333 186 Y C 0.149 175.692 175.900 -0.595 0.000 1.119 186 Y CA -0.412 57.353 58.100 -0.558 0.000 1.143 186 Y CB 2.111 40.021 38.460 -0.917 0.000 1.230 186 Y HN 0.423 nan 8.280 nan 0.000 0.469 187 S N 2.637 118.296 115.700 -0.067 0.000 2.549 187 S HA 0.779 5.247 4.470 -0.004 0.000 0.280 187 S C -1.495 173.240 174.600 0.225 0.000 1.109 187 S CA -0.768 57.503 58.200 0.118 0.000 0.905 187 S CB 1.622 64.873 63.200 0.086 0.000 1.081 187 S HN 0.528 nan 8.310 nan 0.000 0.477 188 L N -0.669 120.736 121.223 0.304 0.000 2.322 188 L HA 0.991 5.329 4.340 -0.004 0.000 0.252 188 L C -0.601 176.371 176.870 0.170 0.000 1.055 188 L CA -0.578 54.400 54.840 0.230 0.000 0.849 188 L CB 1.384 43.604 42.059 0.267 0.000 1.446 188 L HN 0.470 nan 8.230 nan 0.000 0.416 189 S N -0.271 115.516 115.700 0.145 0.000 2.536 189 S HA 0.771 5.238 4.470 -0.004 0.000 0.287 189 S C -1.017 173.715 174.600 0.219 0.000 1.101 189 S CA -0.606 57.665 58.200 0.118 0.000 0.950 189 S CB 1.663 64.847 63.200 -0.026 0.000 1.056 189 S HN 0.831 nan 8.310 nan 0.000 0.481 190 S N 1.933 117.790 115.700 0.262 0.000 2.519 190 S HA 0.762 5.229 4.470 -0.004 0.000 0.309 190 S C -1.032 173.821 174.600 0.422 0.000 1.100 190 S CA -0.444 57.991 58.200 0.391 0.000 1.059 190 S CB 0.594 64.060 63.200 0.444 0.000 1.008 190 S HN 0.469 nan 8.310 nan 0.000 0.478 191 V N 4.479 124.581 119.914 0.313 0.000 2.769 191 V HA 0.744 4.862 4.120 -0.004 0.000 0.312 191 V C -0.468 175.566 176.094 -0.099 0.000 1.061 191 V CA -0.721 61.644 62.300 0.108 0.000 0.931 191 V CB 1.931 33.815 31.823 0.103 0.000 1.010 191 V HN 0.687 nan 8.190 nan 0.000 0.433 192 V N 2.975 122.644 119.914 -0.407 0.000 2.656 192 V HA 0.628 4.745 4.120 -0.004 0.000 0.307 192 V C -0.162 175.714 176.094 -0.363 0.000 1.051 192 V CA 0.020 62.022 62.300 -0.497 0.000 0.893 192 V CB 2.596 33.833 31.823 -0.975 0.000 0.999 192 V HN 0.983 nan 8.190 nan 0.000 0.426 193 T N 6.458 120.872 114.554 -0.233 0.000 2.744 193 T HA 0.630 4.977 4.350 -0.004 0.000 0.291 193 T C -0.360 174.227 174.700 -0.190 0.000 0.957 193 T CA -0.084 61.911 62.100 -0.175 0.000 1.002 193 T CB 1.020 69.836 68.868 -0.086 0.000 0.919 193 T HN 1.106 nan 8.240 nan 0.000 0.468 194 V N 1.910 121.702 119.914 -0.204 0.000 3.102 194 V HA 0.782 4.899 4.120 -0.004 0.000 0.312 194 V C -3.099 172.950 176.094 -0.075 0.000 1.135 194 V CA -3.443 58.761 62.300 -0.160 0.000 1.022 194 V CB 1.779 33.417 31.823 -0.309 0.000 1.056 194 V HN 0.435 nan 8.190 nan 0.000 0.436 195 P HA 0.186 nan 4.420 nan 0.000 0.267 195 P C 0.926 178.236 177.300 0.017 0.000 1.209 195 P CA 0.453 63.559 63.100 0.008 0.000 0.763 195 P CB 0.920 32.639 31.700 0.031 0.000 0.816 196 S N 1.427 117.129 115.700 0.004 0.000 2.474 196 S HA -0.146 4.322 4.470 -0.004 0.000 0.235 196 S C 1.708 176.326 174.600 0.030 0.000 0.997 196 S CA 1.198 59.405 58.200 0.011 0.000 0.949 196 S CB -1.025 62.176 63.200 0.002 0.000 0.766 196 S HN 0.501 nan 8.310 nan 0.000 0.517 197 S N 2.186 117.905 115.700 0.031 0.000 2.461 197 S HA -0.061 4.407 4.470 -0.004 0.000 0.228 197 S C 1.940 176.568 174.600 0.047 0.000 1.005 197 S CA 0.817 59.037 58.200 0.033 0.000 0.942 197 S CB -0.781 62.434 63.200 0.024 0.000 0.776 197 S HN 0.751 nan 8.310 nan 0.000 0.514 198 S N 1.486 117.228 115.700 0.071 0.000 2.461 198 S HA 0.226 4.694 4.470 -0.004 0.000 0.228 198 S C 0.712 175.389 174.600 0.129 0.000 1.005 198 S CA -0.382 57.876 58.200 0.097 0.000 0.942 198 S CB -0.927 62.362 63.200 0.148 0.000 0.776 198 S HN 0.527 nan 8.310 nan 0.000 0.514 199 L N 2.237 123.544 121.223 0.140 0.000 2.559 199 L HA 0.320 4.658 4.340 -0.004 0.000 0.274 199 L C 1.646 178.572 176.870 0.093 0.000 1.205 199 L CA 0.838 55.768 54.840 0.151 0.000 0.907 199 L CB -0.189 41.928 42.059 0.097 0.000 1.153 199 L HN 0.575 nan 8.230 nan 0.000 0.490 200 G N 1.731 110.584 108.800 0.088 0.000 2.195 200 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.246 200 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.246 200 G C 0.708 175.623 174.900 0.025 0.000 0.984 200 G CA 0.663 45.793 45.100 0.050 0.000 0.633 200 G HN 0.739 nan 8.290 nan 0.000 0.525 201 T N -3.202 111.361 114.554 0.015 0.000 3.075 201 T HA 0.440 4.787 4.350 -0.004 0.000 0.251 201 T C 0.854 175.523 174.700 -0.053 0.000 0.979 201 T CA 1.220 63.314 62.100 -0.011 0.000 1.033 201 T CB 0.339 69.205 68.868 -0.004 0.000 1.104 201 T HN 0.540 nan 8.240 nan 0.000 0.473 202 Q N 3.642 123.389 119.800 -0.089 0.000 2.267 202 Q HA 0.461 4.798 4.340 -0.004 0.000 0.255 202 Q C -0.319 175.449 176.000 -0.387 0.000 0.923 202 Q CA -0.147 55.506 55.803 -0.251 0.000 0.925 202 Q CB 1.040 29.587 28.738 -0.319 0.000 1.195 202 Q HN 0.557 nan 8.270 nan 0.000 0.417 203 T N 1.606 115.942 114.554 -0.363 0.000 2.837 203 T HA 0.529 4.876 4.350 -0.004 0.000 0.285 203 T C -0.739 173.718 174.700 -0.404 0.000 0.984 203 T CA -0.465 61.478 62.100 -0.262 0.000 1.049 203 T CB 0.417 69.229 68.868 -0.093 0.000 0.947 203 T HN 0.472 nan 8.240 nan 0.000 0.472 204 Y N 1.833 122.210 120.300 0.127 0.000 2.328 204 Y HA 0.627 5.174 4.550 -0.004 0.000 0.336 204 Y C 0.059 176.126 175.900 0.279 0.000 0.960 204 Y CA -1.239 56.998 58.100 0.228 0.000 1.134 204 Y CB 1.526 40.115 38.460 0.216 0.000 1.166 204 Y HN 0.561 nan 8.280 nan 0.000 0.464 205 I N 4.084 124.901 120.570 0.411 0.000 2.447 205 I HA 0.315 4.483 4.170 -0.004 0.000 0.287 205 I C -0.660 175.422 176.117 -0.058 0.000 1.023 205 I CA -0.882 60.515 61.300 0.161 0.000 1.083 205 I CB 1.352 39.389 38.000 0.062 0.000 1.245 205 I HN 0.677 nan 8.210 nan 0.000 0.434 206 c N 3.935 122.243 118.600 -0.485 0.000 2.330 206 c HA 0.569 5.136 4.570 -0.004 0.000 0.344 206 c C -0.193 173.570 174.090 -0.545 0.000 1.273 206 c CA -0.608 55.051 56.329 -1.117 0.000 1.879 206 c CB -0.361 41.127 42.510 -1.702 0.000 2.376 206 c HN 0.825 nan 8.230 nan 0.000 0.534 207 N N 2.853 121.273 118.700 -0.466 0.000 2.511 207 N HA 0.519 5.256 4.740 -0.004 0.000 0.249 207 N C -1.015 174.357 175.510 -0.231 0.000 0.971 207 N CA -0.453 52.444 53.050 -0.255 0.000 0.938 207 N CB 1.745 40.136 38.487 -0.160 0.000 1.131 207 N HN 0.637 nan 8.380 nan 0.000 0.505 208 V N 2.230 122.027 119.914 -0.196 0.000 2.394 208 V HA 0.358 4.476 4.120 -0.004 0.000 0.282 208 V C -0.181 175.843 176.094 -0.117 0.000 1.031 208 V CA -0.692 61.508 62.300 -0.166 0.000 0.881 208 V CB 1.097 32.818 31.823 -0.170 0.000 0.982 208 V HN 0.661 nan 8.190 nan 0.000 0.451 209 N N 3.021 121.661 118.700 -0.100 0.000 2.399 209 N HA 0.280 5.017 4.740 -0.004 0.000 0.280 209 N C -1.010 174.477 175.510 -0.039 0.000 1.008 209 N CA -0.416 52.595 53.050 -0.066 0.000 0.894 209 N CB 1.158 39.606 38.487 -0.064 0.000 1.273 209 N HN 0.845 nan 8.380 nan 0.000 0.486 210 H N 3.978 122.962 119.070 -0.142 0.000 2.736 210 H HA 0.230 4.784 4.556 -0.003 0.000 0.271 210 H C 0.261 175.534 175.328 -0.093 0.000 1.184 210 H CA -0.268 55.688 56.048 -0.154 0.000 1.378 210 H CB 0.817 30.476 29.762 -0.172 0.000 1.428 210 H HN 0.548 nan 8.280 nan 0.000 0.500 211 K N 2.777 123.014 120.400 -0.272 0.000 2.097 211 K HA -0.046 4.272 4.320 -0.004 0.000 0.205 211 K C -1.032 175.386 176.600 -0.304 0.000 1.050 211 K CA 0.893 57.043 56.287 -0.228 0.000 0.938 211 K CB -0.538 31.868 32.500 -0.156 0.000 0.718 211 K HN 0.456 nan 8.250 nan 0.000 0.442 212 P HA -0.179 nan 4.420 nan 0.000 0.217 212 P C 1.108 178.264 177.300 -0.239 0.000 1.148 212 P CA 1.592 64.469 63.100 -0.371 0.000 0.828 212 P CB 0.047 31.481 31.700 -0.443 0.000 0.783 213 S N -3.260 112.279 115.700 -0.269 0.000 2.539 213 S HA 0.149 4.617 4.470 -0.004 0.000 0.221 213 S C 0.464 175.062 174.600 -0.002 0.000 0.987 213 S CA -0.219 57.979 58.200 -0.002 0.000 0.929 213 S CB -1.123 62.214 63.200 0.228 0.000 0.832 213 S HN 0.044 nan 8.310 nan 0.000 0.492 214 N N 0.833 119.496 118.700 -0.061 0.000 2.740 214 N HA -0.124 4.614 4.740 -0.004 0.000 0.248 214 N C -1.162 174.344 175.510 -0.007 0.000 1.062 214 N CA 1.101 54.129 53.050 -0.037 0.000 0.704 214 N CB -1.700 36.771 38.487 -0.027 0.000 0.968 214 N HN 0.453 nan 8.380 nan 0.000 0.547 215 T N 0.514 115.078 114.554 0.017 0.000 2.779 215 T HA 0.403 4.751 4.350 -0.004 0.000 0.280 215 T C 0.083 174.783 174.700 -0.001 0.000 0.987 215 T CA -0.586 61.529 62.100 0.025 0.000 0.966 215 T CB 1.768 70.677 68.868 0.068 0.000 0.933 215 T HN 0.026 nan 8.240 nan 0.000 0.442 216 K N 2.142 122.528 120.400 -0.023 0.000 2.221 216 K HA 0.739 5.057 4.320 -0.004 0.000 0.258 216 K C -1.126 175.441 176.600 -0.056 0.000 0.944 216 K CA -0.858 55.402 56.287 -0.044 0.000 0.823 216 K CB 2.182 34.655 32.500 -0.045 0.000 1.113 216 K HN 0.290 nan 8.250 nan 0.000 0.431 217 V N 2.402 122.268 119.914 -0.080 0.000 2.588 217 V HA 0.255 4.373 4.120 -0.004 0.000 0.304 217 V C -1.075 174.952 176.094 -0.112 0.000 1.042 217 V CA -0.989 61.255 62.300 -0.094 0.000 0.877 217 V CB 2.023 33.777 31.823 -0.114 0.000 0.996 217 V HN 0.702 nan 8.190 nan 0.000 0.425 218 D N 3.283 123.625 120.400 -0.098 0.000 2.308 218 D HA 0.605 5.243 4.640 -0.004 0.000 0.242 218 D C -0.468 175.776 176.300 -0.093 0.000 1.059 218 D CA -0.477 53.461 54.000 -0.103 0.000 0.830 218 D CB 2.180 42.937 40.800 -0.073 0.000 1.161 218 D HN 0.455 nan 8.370 nan 0.000 0.494 219 K N 1.494 121.828 120.400 -0.110 0.000 2.507 219 K HA 0.276 4.594 4.320 -0.004 0.000 0.252 219 K C -0.860 175.728 176.600 -0.020 0.000 0.943 219 K CA -0.752 55.493 56.287 -0.069 0.000 0.808 219 K CB 1.306 33.755 32.500 -0.085 0.000 1.142 219 K HN 0.119 nan 8.250 nan 0.000 0.426 220 K N 3.307 123.722 120.400 0.025 0.000 2.276 220 K HA 0.328 4.645 4.320 -0.004 0.000 0.283 220 K C -1.027 175.648 176.600 0.126 0.000 1.044 220 K CA -0.609 55.728 56.287 0.083 0.000 0.944 220 K CB 0.835 33.373 32.500 0.063 0.000 1.012 220 K HN 0.389 nan 8.250 nan 0.000 0.472 221 V N 4.800 124.842 119.914 0.213 0.000 2.357 221 V HA 0.276 4.393 4.120 -0.004 0.000 0.284 221 V C -0.497 175.721 176.094 0.207 0.000 1.018 221 V CA -0.652 61.782 62.300 0.223 0.000 0.841 221 V CB 1.185 33.200 31.823 0.320 0.000 0.991 221 V HN 0.848 nan 8.190 nan 0.000 0.437 222 E N 5.073 125.360 120.200 0.145 0.000 2.277 222 E HA 0.521 4.869 4.350 -0.004 0.000 0.266 222 E C -2.639 174.019 176.600 0.096 0.000 0.901 222 E CA -2.090 54.383 56.400 0.122 0.000 0.782 222 E CB 2.091 31.845 29.700 0.091 0.000 1.228 222 E HN 0.440 nan 8.360 nan 0.000 0.424 223 P HA 0.001 nan 4.420 nan 0.000 0.269 223 P C -0.701 176.629 177.300 0.049 0.000 1.215 223 P CA 0.076 63.212 63.100 0.060 0.000 0.780 223 P CB 0.545 32.279 31.700 0.057 0.000 0.898 224 K N 0.000 120.423 120.400 0.039 0.000 2.780 224 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 224 K CA 0.000 56.307 56.287 0.033 0.000 0.838 224 K CB 0.000 32.515 32.500 0.025 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543