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 1te1_1_B DATA FIRST_RESID 0 DATA SEQUENCE QSITTSQTGT NNGYYYSFWT NGGGEVTYTN GDNGEYSVTW VDCGDFTSGK DATA SEQUENCE GWNPANAQTV TYSGEFNPSG NAYLAVYGWT TDPLVEYYIL ESYGTYNPSS DATA SEQUENCE GLTSLGQVTS DGGTYDIYST QRVNQPSIEG TSTFNQYWSV RTEKRVGGTV DATA SEQUENCE TTANHFAAWK ALGLEMGTYN YMIVSTEGYE SSGSSTITVS 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 175.970 176.000 -0.050 0.000 1.003 0 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 0 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 1 S N 2.799 118.464 115.700 -0.059 0.000 2.576 1 S HA 0.460 4.930 4.470 0.000 0.000 0.272 1 S C 0.371 174.949 174.600 -0.036 0.000 1.352 1 S CA -0.015 58.143 58.200 -0.070 0.000 1.021 1 S CB 0.100 63.252 63.200 -0.081 0.000 0.887 1 S HN 0.447 nan 8.310 nan 0.000 0.542 2 I N -1.910 118.641 120.570 -0.033 0.000 3.206 2 I HA 0.705 4.876 4.170 0.000 0.000 0.313 2 I C 0.349 176.452 176.117 -0.023 0.000 1.103 2 I CA -0.759 60.545 61.300 0.007 0.000 0.985 2 I CB 2.143 40.187 38.000 0.074 0.000 1.240 2 I HN 0.465 nan 8.210 nan 0.000 0.464 3 T N -0.196 114.405 114.554 0.078 0.000 3.191 3 T HA 0.191 4.541 4.350 0.000 0.000 0.285 3 T C 0.136 174.982 174.700 0.242 0.000 0.887 3 T CA 0.647 62.816 62.100 0.114 0.000 0.881 3 T CB 0.098 68.987 68.868 0.035 0.000 1.217 3 T HN 0.965 nan 8.240 nan 0.000 0.591 4 T N -0.236 114.465 114.554 0.244 0.000 2.926 4 T HA 0.704 5.054 4.350 0.000 0.000 0.289 4 T C -0.201 174.559 174.700 0.100 0.000 1.054 4 T CA -0.665 61.501 62.100 0.110 0.000 1.015 4 T CB 1.569 70.452 68.868 0.025 0.000 1.167 4 T HN -0.043 nan 8.240 nan 0.000 0.526 5 S N 1.805 117.409 115.700 -0.159 0.000 2.549 5 S HA 0.399 4.869 4.470 0.000 0.000 0.286 5 S C -0.023 174.569 174.600 -0.014 0.000 1.314 5 S CA -0.593 57.472 58.200 -0.224 0.000 1.062 5 S CB -0.266 62.823 63.200 -0.186 0.000 0.865 5 S HN 0.908 nan 8.310 nan 0.000 0.498 6 Q N 0.088 119.910 119.800 0.036 0.000 2.527 6 Q HA 0.621 4.962 4.340 0.000 0.000 0.280 6 Q C -1.231 174.729 176.000 -0.066 0.000 0.977 6 Q CA -1.153 54.664 55.803 0.023 0.000 0.837 6 Q CB 1.175 29.970 28.738 0.094 0.000 1.454 6 Q HN 0.584 nan 8.270 nan 0.000 0.387 7 T N -1.583 112.825 114.554 -0.244 0.000 2.926 7 T HA 0.985 5.336 4.350 0.000 0.000 0.289 7 T C 0.300 174.494 174.700 -0.843 0.000 1.054 7 T CA -0.113 61.596 62.100 -0.652 0.000 1.015 7 T CB 1.806 70.384 68.868 -0.483 0.000 1.167 7 T HN 1.317 nan 8.240 nan 0.000 0.526 8 G N -0.248 107.744 108.800 -1.348 0.000 2.336 8 G HA2 0.491 4.451 3.960 0.000 0.000 0.286 8 G HA3 0.491 4.451 3.960 0.000 0.000 0.286 8 G C -1.369 173.161 174.900 -0.615 0.000 1.269 8 G CA -0.614 43.990 45.100 -0.826 0.000 0.873 8 G HN 0.871 nan 8.290 nan 0.000 0.494 9 T N 1.175 115.683 114.554 -0.078 0.000 2.841 9 T HA 0.626 4.976 4.350 0.000 0.000 0.283 9 T C -0.708 174.164 174.700 0.286 0.000 1.000 9 T CA -0.662 61.513 62.100 0.125 0.000 0.977 9 T CB 1.333 70.256 68.868 0.092 0.000 0.979 9 T HN 0.606 nan 8.240 nan 0.000 0.446 10 N N 2.971 121.860 118.700 0.316 0.000 2.549 10 N HA 0.150 4.890 4.740 0.000 0.000 0.281 10 N C -0.833 174.808 175.510 0.218 0.000 1.084 10 N CA -0.366 52.821 53.050 0.230 0.000 0.862 10 N CB 0.567 39.146 38.487 0.154 0.000 1.333 10 N HN 0.802 nan 8.380 nan 0.000 0.523 11 N N 2.520 121.319 118.700 0.165 0.000 2.738 11 N HA -0.195 4.546 4.740 0.000 0.000 0.249 11 N C 0.607 176.227 175.510 0.184 0.000 1.047 11 N CA 0.825 53.978 53.050 0.172 0.000 0.707 11 N CB -1.165 37.436 38.487 0.190 0.000 0.937 11 N HN 0.923 nan 8.380 nan 0.000 0.545 12 G N -1.627 107.231 108.800 0.096 0.000 2.179 12 G HA2 -0.359 3.601 3.960 0.000 0.000 0.257 12 G HA3 -0.359 3.601 3.960 0.000 0.000 0.257 12 G C -0.424 174.349 174.900 -0.211 0.000 1.010 12 G CA 0.532 45.612 45.100 -0.033 0.000 0.736 12 G HN 0.566 nan 8.290 nan 0.000 0.513 13 Y N -1.236 119.084 120.300 0.033 0.000 2.409 13 Y HA 0.551 5.101 4.550 0.000 0.000 0.343 13 Y C 0.351 176.286 175.900 0.058 0.000 0.973 13 Y CA -1.470 56.609 58.100 -0.035 0.000 1.064 13 Y CB 1.302 39.716 38.460 -0.077 0.000 1.207 13 Y HN 0.240 nan 8.280 nan 0.000 0.452 14 Y N 4.941 125.272 120.300 0.052 0.000 2.425 14 Y HA 0.250 4.800 4.550 0.000 0.000 0.331 14 Y C -0.949 174.990 175.900 0.065 0.000 1.157 14 Y CA -0.616 57.490 58.100 0.010 0.000 1.372 14 Y CB 0.239 38.694 38.460 -0.008 0.000 1.253 14 Y HN 0.522 nan 8.280 nan 0.000 0.536 15 Y N 3.126 123.046 120.300 -0.635 0.000 2.425 15 Y HA 0.626 5.176 4.550 0.000 0.000 0.344 15 Y C -1.156 174.222 175.900 -0.869 0.000 0.969 15 Y CA -1.376 56.409 58.100 -0.524 0.000 1.052 15 Y CB 1.303 39.656 38.460 -0.178 0.000 1.215 15 Y HN 0.523 nan 8.280 nan 0.000 0.451 16 S N 5.638 121.048 115.700 -0.484 0.000 2.519 16 S HA 0.692 5.162 4.470 0.000 0.000 0.309 16 S C -1.879 172.628 174.600 -0.154 0.000 1.100 16 S CA -0.494 57.469 58.200 -0.395 0.000 1.059 16 S CB 0.595 63.561 63.200 -0.390 0.000 1.008 16 S HN 0.703 nan 8.310 nan 0.000 0.478 17 F N 6.104 125.869 119.950 -0.307 0.000 2.507 17 F HA 0.739 5.266 4.527 0.000 0.000 0.328 17 F C -1.395 174.401 175.800 -0.006 0.000 1.136 17 F CA -1.263 56.560 58.000 -0.295 0.000 0.930 17 F CB 1.013 39.592 39.000 -0.703 0.000 1.166 17 F HN 0.800 nan 8.300 nan 0.000 0.436 18 W N 7.112 128.000 121.300 -0.687 0.000 2.785 18 W HA 0.652 5.312 4.660 0.000 0.000 0.333 18 W C -1.689 174.427 176.519 -0.671 0.000 1.062 18 W CA -0.633 56.348 57.345 -0.607 0.000 1.233 18 W CB 1.963 31.291 29.460 -0.220 0.000 1.413 18 W HN 0.724 nan 8.180 nan 0.000 0.489 19 T N 3.703 117.346 114.554 -1.518 0.000 2.903 19 T HA 0.195 4.546 4.350 0.000 0.000 0.299 19 T C 0.364 174.253 174.700 -1.351 0.000 1.093 19 T CA -0.526 60.741 62.100 -1.388 0.000 1.002 19 T CB 0.994 69.454 68.868 -0.680 0.000 1.127 19 T HN 0.580 nan 8.240 nan 0.000 0.488 20 N N 1.625 119.701 118.700 -1.040 0.000 2.398 20 N HA 0.278 5.018 4.740 0.000 0.000 0.188 20 N C 1.368 176.719 175.510 -0.265 0.000 1.122 20 N CA 0.936 53.697 53.050 -0.482 0.000 0.866 20 N CB 0.186 38.549 38.487 -0.206 0.000 0.970 20 N HN 1.067 nan 8.380 nan 0.000 0.462 21 G N -1.784 106.851 108.800 -0.275 0.000 2.218 21 G HA2 -0.161 3.800 3.960 0.000 0.000 0.216 21 G HA3 -0.161 3.800 3.960 0.000 0.000 0.216 21 G C 0.375 175.215 174.900 -0.100 0.000 0.994 21 G CA -0.264 44.744 45.100 -0.154 0.000 0.637 21 G HN 0.723 nan 8.290 nan 0.000 0.505 22 G N 0.525 109.262 108.800 -0.105 0.000 2.340 22 G HA2 0.622 4.582 3.960 0.000 0.000 0.245 22 G HA3 0.622 4.582 3.960 0.000 0.000 0.245 22 G C 1.288 176.173 174.900 -0.025 0.000 1.294 22 G CA 1.622 46.686 45.100 -0.059 0.000 0.896 22 G HN 1.923 nan 8.290 nan 0.000 0.522 23 G N 1.428 110.223 108.800 -0.007 0.000 2.601 23 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 23 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 23 G C 0.004 174.910 174.900 0.010 0.000 1.294 23 G CA 0.242 45.352 45.100 0.016 0.000 0.912 23 G HN 0.884 nan 8.290 nan 0.000 0.574 24 E N -0.467 119.747 120.200 0.024 0.000 2.141 24 E HA 0.503 4.853 4.350 0.000 0.000 0.259 24 E C -0.650 175.958 176.600 0.014 0.000 0.883 24 E CA -0.531 55.876 56.400 0.010 0.000 0.744 24 E CB 1.342 31.042 29.700 0.001 0.000 1.150 24 E HN 0.452 nan 8.360 nan 0.000 0.420 25 V N 3.501 123.403 119.914 -0.020 0.000 2.384 25 V HA 0.348 4.468 4.120 0.000 0.000 0.287 25 V C -0.055 175.971 176.094 -0.113 0.000 1.020 25 V CA -0.583 61.650 62.300 -0.111 0.000 0.850 25 V CB 1.803 33.467 31.823 -0.265 0.000 0.987 25 V HN 0.589 nan 8.190 nan 0.000 0.436 26 T N 5.117 119.582 114.554 -0.148 0.000 2.791 26 T HA 0.484 4.834 4.350 0.000 0.000 0.288 26 T C -0.989 173.568 174.700 -0.238 0.000 0.999 26 T CA -0.272 61.727 62.100 -0.168 0.000 0.952 26 T CB 0.779 69.588 68.868 -0.098 0.000 0.938 26 T HN 0.558 nan 8.240 nan 0.000 0.444 27 Y N 2.302 122.281 120.300 -0.536 0.000 2.387 27 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 27 Y C -0.297 175.417 175.900 -0.310 0.000 1.067 27 Y CA -0.334 57.443 58.100 -0.539 0.000 1.114 27 Y CB 1.591 39.389 38.460 -1.104 0.000 1.208 27 Y HN 0.577 nan 8.280 nan 0.000 0.458 28 T N 5.320 119.392 114.554 -0.805 0.000 2.971 28 T HA 0.289 4.639 4.350 0.000 0.000 0.304 28 T C -1.319 172.979 174.700 -0.670 0.000 1.038 28 T CA -0.957 60.822 62.100 -0.535 0.000 1.007 28 T CB 0.826 69.514 68.868 -0.300 0.000 1.055 28 T HN 0.652 nan 8.240 nan 0.000 0.451 29 N N 0.821 119.256 118.700 -0.441 0.000 2.479 29 N HA 0.594 5.334 4.740 0.000 0.000 0.285 29 N C 0.483 175.882 175.510 -0.186 0.000 1.075 29 N CA -0.558 52.310 53.050 -0.303 0.000 0.967 29 N CB 1.212 39.534 38.487 -0.275 0.000 1.137 29 N HN 0.708 nan 8.380 nan 0.000 0.472 30 G N 0.587 109.305 108.800 -0.137 0.000 2.702 30 G HA2 0.206 4.166 3.960 0.000 0.000 0.254 30 G HA3 0.206 4.166 3.960 0.000 0.000 0.254 30 G C -0.657 174.208 174.900 -0.058 0.000 1.380 30 G CA -0.432 44.611 45.100 -0.095 0.000 1.042 30 G HN 0.452 nan 8.290 nan 0.000 0.557 31 D N 0.111 120.488 120.400 -0.038 0.000 2.354 31 D HA 0.159 4.799 4.640 0.000 0.000 0.247 31 D C 0.315 176.611 176.300 -0.007 0.000 1.138 31 D CA -0.270 53.727 54.000 -0.006 0.000 0.958 31 D CB 0.491 41.292 40.800 0.003 0.000 1.144 31 D HN 0.394 nan 8.370 nan 0.000 0.458 32 N N 0.499 119.226 118.700 0.045 0.000 2.710 32 N HA -0.227 4.513 4.740 0.000 0.000 0.249 32 N C 0.871 176.330 175.510 -0.086 0.000 1.059 32 N CA 1.139 54.235 53.050 0.076 0.000 0.720 32 N CB -0.962 37.568 38.487 0.072 0.000 0.983 32 N HN 0.839 nan 8.380 nan 0.000 0.544 33 G N -0.785 107.827 108.800 -0.313 0.000 2.159 33 G HA2 -0.284 3.676 3.960 0.000 0.000 0.227 33 G HA3 -0.284 3.676 3.960 0.000 0.000 0.227 33 G C -0.262 174.465 174.900 -0.289 0.000 0.986 33 G CA 0.344 45.007 45.100 -0.728 0.000 0.651 33 G HN 0.548 nan 8.290 nan 0.000 0.523 34 E N 0.104 120.220 120.200 -0.139 0.000 2.313 34 E HA 0.616 4.966 4.350 0.000 0.000 0.272 34 E C -0.159 176.436 176.600 -0.009 0.000 1.038 34 E CA -0.669 55.684 56.400 -0.079 0.000 0.863 34 E CB 0.837 30.481 29.700 -0.093 0.000 1.060 34 E HN 0.643 nan 8.360 nan 0.000 0.402 35 Y N -0.912 119.305 120.300 -0.138 0.000 2.644 35 Y HA 0.622 5.172 4.550 0.000 0.000 0.338 35 Y C -1.365 174.412 175.900 -0.205 0.000 1.119 35 Y CA -1.033 56.914 58.100 -0.254 0.000 1.060 35 Y CB 1.232 39.556 38.460 -0.226 0.000 1.294 35 Y HN 0.317 nan 8.280 nan 0.000 0.472 36 S N 0.712 116.235 115.700 -0.295 0.000 2.572 36 S HA 0.780 5.250 4.470 0.000 0.000 0.274 36 S C -1.705 172.828 174.600 -0.112 0.000 1.150 36 S CA -0.716 57.351 58.200 -0.222 0.000 0.944 36 S CB 1.232 64.319 63.200 -0.189 0.000 1.071 36 S HN 1.148 nan 8.310 nan 0.000 0.479 37 V N 0.674 120.649 119.914 0.101 0.000 2.577 37 V HA 0.760 4.880 4.120 0.000 0.000 0.303 37 V C -0.344 175.946 176.094 0.327 0.000 1.042 37 V CA -0.560 61.867 62.300 0.212 0.000 0.872 37 V CB 1.422 33.496 31.823 0.418 0.000 0.998 37 V HN 0.947 nan 8.190 nan 0.000 0.423 38 T N 4.606 119.267 114.554 0.178 0.000 2.829 38 T HA 0.748 5.098 4.350 0.000 0.000 0.280 38 T C -0.906 173.907 174.700 0.188 0.000 0.999 38 T CA -0.335 61.838 62.100 0.121 0.000 0.983 38 T CB 1.375 70.222 68.868 -0.035 0.000 0.968 38 T HN 0.955 nan 8.240 nan 0.000 0.446 39 W N 1.041 122.300 121.300 -0.068 0.000 3.107 39 W HA 0.777 5.437 4.660 0.000 0.000 0.331 39 W C -2.275 174.233 176.519 -0.019 0.000 1.204 39 W CA -1.185 56.113 57.345 -0.078 0.000 1.184 39 W CB 0.924 30.337 29.460 -0.078 0.000 1.421 39 W HN 0.422 nan 8.180 nan 0.000 0.544 40 V N 3.461 123.455 119.914 0.132 0.000 2.532 40 V HA 0.210 4.330 4.120 0.000 0.000 0.294 40 V C -0.657 175.497 176.094 0.100 0.000 1.036 40 V CA -1.041 61.282 62.300 0.038 0.000 0.876 40 V CB 1.290 33.107 31.823 -0.009 0.000 1.012 40 V HN 0.761 nan 8.190 nan 0.000 0.432 41 D N 1.781 122.247 120.400 0.111 0.000 2.697 41 D HA -0.172 4.468 4.640 0.000 0.000 0.235 41 D C 0.689 177.060 176.300 0.118 0.000 1.167 41 D CA 1.168 55.229 54.000 0.103 0.000 0.656 41 D CB -0.738 40.090 40.800 0.046 0.000 1.025 41 D HN 0.941 nan 8.370 nan 0.000 0.419 42 C N -2.162 117.270 119.300 0.220 0.000 2.705 42 C HA 0.649 5.110 4.460 0.000 0.000 0.348 42 C C 2.140 177.156 174.990 0.044 0.000 1.386 42 C CA 0.181 59.304 59.018 0.174 0.000 2.361 42 C CB 0.843 28.788 27.740 0.342 0.000 2.486 42 C HN 0.409 nan 8.230 nan 0.000 0.728 43 G N -0.236 108.546 108.800 -0.029 0.000 2.726 43 G HA2 0.360 4.321 3.960 0.000 0.000 0.221 43 G HA3 0.360 4.321 3.960 0.000 0.000 0.221 43 G C -0.513 174.233 174.900 -0.256 0.000 1.327 43 G CA 0.956 45.960 45.100 -0.161 0.000 0.884 43 G HN 0.853 nan 8.290 nan 0.000 0.581 44 D N -1.100 119.216 120.400 -0.141 0.000 2.990 44 D HA 0.524 5.164 4.640 0.000 0.000 0.227 44 D C -1.502 174.766 176.300 -0.053 0.000 1.249 44 D CA -0.755 53.237 54.000 -0.014 0.000 0.891 44 D CB 1.826 42.762 40.800 0.226 0.000 1.647 44 D HN 0.170 nan 8.370 nan 0.000 0.530 45 F N 0.046 119.980 119.950 -0.025 0.000 2.631 45 F HA 0.770 5.297 4.527 0.000 0.000 0.308 45 F C -1.019 174.928 175.800 0.244 0.000 1.097 45 F CA -0.793 57.171 58.000 -0.061 0.000 0.952 45 F CB 1.508 40.439 39.000 -0.115 0.000 1.307 45 F HN 0.160 nan 8.300 nan 0.000 0.450 46 T N -0.328 114.517 114.554 0.486 0.000 2.924 46 T HA 0.879 5.229 4.350 0.000 0.000 0.291 46 T C -0.783 174.174 174.700 0.428 0.000 1.045 46 T CA -0.399 61.857 62.100 0.260 0.000 1.015 46 T CB 1.474 70.449 68.868 0.178 0.000 1.103 46 T HN 1.563 nan 8.240 nan 0.000 0.496 47 S N -0.767 115.118 115.700 0.309 0.000 2.578 47 S HA 0.836 5.306 4.470 0.000 0.000 0.285 47 S C -0.340 174.233 174.600 -0.044 0.000 1.126 47 S CA -0.338 58.045 58.200 0.305 0.000 0.878 47 S CB 1.144 64.759 63.200 0.691 0.000 1.091 47 S HN 2.259 nan 8.310 nan 0.000 0.450 48 G N 1.491 110.049 108.800 -0.403 0.000 2.356 48 G HA2 0.398 4.358 3.960 0.000 0.000 0.300 48 G HA3 0.398 4.358 3.960 0.000 0.000 0.300 48 G C -2.221 172.457 174.900 -0.370 0.000 1.331 48 G CA -0.980 43.530 45.100 -0.983 0.000 0.905 48 G HN 0.758 nan 8.290 nan 0.000 0.587 49 K N -0.850 119.427 120.400 -0.205 0.000 2.295 49 K HA 0.852 5.172 4.320 0.000 0.000 0.239 49 K C 0.432 177.030 176.600 -0.004 0.000 0.991 49 K CA -0.065 56.211 56.287 -0.018 0.000 0.845 49 K CB 2.191 34.664 32.500 -0.044 0.000 1.197 49 K HN 1.335 nan 8.250 nan 0.000 0.441 50 G N 0.168 108.943 108.800 -0.041 0.000 2.586 50 G HA2 0.223 4.183 3.960 0.000 0.000 0.105 50 G HA3 0.223 4.183 3.960 0.000 0.000 0.105 50 G C -1.812 172.823 174.900 -0.442 0.000 1.129 50 G CA -0.715 44.199 45.100 -0.310 0.000 1.127 50 G HN 0.481 nan 8.290 nan 0.000 0.532 51 W N 0.718 122.189 121.300 0.286 0.000 2.915 51 W HA 0.463 5.123 4.660 0.000 0.000 0.337 51 W C 0.322 176.845 176.519 0.007 0.000 1.102 51 W CA -0.595 56.848 57.345 0.164 0.000 1.224 51 W CB 1.851 31.366 29.460 0.093 0.000 1.416 51 W HN 0.733 nan 8.180 nan 0.000 0.503 52 N N 2.152 120.894 118.700 0.071 0.000 2.174 52 N HA 0.006 4.746 4.740 0.000 0.000 0.191 52 N C -1.665 173.806 175.510 -0.064 0.000 1.059 52 N CA 0.215 53.073 53.050 -0.320 0.000 0.889 52 N CB -0.478 37.773 38.487 -0.393 0.000 1.069 52 N HN -0.005 nan 8.380 nan 0.000 0.461 53 P HA 0.109 nan 4.420 nan 0.000 0.259 53 P C -1.658 175.694 177.300 0.087 0.000 1.635 53 P CA 0.284 63.411 63.100 0.044 0.000 1.199 53 P CB 0.134 31.856 31.700 0.035 0.000 1.850 54 A N 3.603 126.484 122.820 0.103 0.000 2.289 54 A HA 0.350 4.670 4.320 0.000 0.000 0.298 54 A C 0.573 178.127 177.584 -0.050 0.000 1.208 54 A CA -0.463 51.613 52.037 0.064 0.000 0.845 54 A CB 0.081 19.161 19.000 0.134 0.000 1.125 54 A HN 0.253 nan 8.150 nan 0.000 0.517 55 N N 0.841 119.463 118.700 -0.129 0.000 2.262 55 N HA 0.385 5.125 4.740 0.000 0.000 0.260 55 N C 0.535 175.832 175.510 -0.356 0.000 1.305 55 N CA 0.737 53.705 53.050 -0.137 0.000 0.913 55 N CB 0.216 38.630 38.487 -0.121 0.000 1.116 55 N HN 0.741 nan 8.380 nan 0.000 0.512 56 A N 0.701 123.389 122.820 -0.220 0.000 2.990 56 A HA 0.145 4.465 4.320 0.000 0.000 0.282 56 A C -0.134 177.317 177.584 -0.222 0.000 1.688 56 A CA -0.107 51.842 52.037 -0.146 0.000 1.391 56 A CB -0.913 18.145 19.000 0.097 0.000 1.112 56 A HN 0.523 nan 8.150 nan 0.000 0.588 57 Q N 0.496 120.088 119.800 -0.347 0.000 2.352 57 Q HA 0.255 4.595 4.340 0.000 0.000 0.260 57 Q C 0.076 175.908 176.000 -0.280 0.000 0.976 57 Q CA 0.687 56.205 55.803 -0.474 0.000 0.881 57 Q CB 0.668 28.742 28.738 -1.107 0.000 1.235 57 Q HN 0.538 nan 8.270 nan 0.000 0.419 58 T N 2.450 116.888 114.554 -0.194 0.000 2.782 58 T HA 0.253 4.603 4.350 0.000 0.000 0.298 58 T C -0.513 174.213 174.700 0.043 0.000 0.944 58 T CA -0.443 61.616 62.100 -0.069 0.000 1.001 58 T CB -0.010 68.831 68.868 -0.046 0.000 0.932 58 T HN 0.246 nan 8.240 nan 0.000 0.524 59 V N 4.632 124.619 119.914 0.122 0.000 2.455 59 V HA 0.231 4.352 4.120 0.000 0.000 0.273 59 V C 0.787 177.074 176.094 0.321 0.000 1.045 59 V CA -0.392 62.094 62.300 0.310 0.000 0.976 59 V CB 0.928 32.957 31.823 0.344 0.000 0.993 59 V HN 0.794 nan 8.190 nan 0.000 0.475 60 T N 6.336 121.097 114.554 0.345 0.000 2.874 60 T HA 0.501 4.851 4.350 0.000 0.000 0.321 60 T C -0.597 174.282 174.700 0.299 0.000 1.075 60 T CA -0.204 62.054 62.100 0.263 0.000 0.966 60 T CB -0.103 68.883 68.868 0.196 0.000 1.001 60 T HN 0.663 nan 8.240 nan 0.000 0.476 61 Y N 1.191 121.578 120.300 0.145 0.000 2.621 61 Y HA 0.862 5.412 4.550 0.000 0.000 0.334 61 Y C -0.222 175.734 175.900 0.092 0.000 1.074 61 Y CA -1.167 57.006 58.100 0.122 0.000 1.149 61 Y CB 1.600 40.147 38.460 0.145 0.000 1.302 61 Y HN 0.533 nan 8.280 nan 0.000 0.501 62 S N 0.345 116.072 115.700 0.045 0.000 2.565 62 S HA 0.871 5.341 4.470 0.000 0.000 0.274 62 S C -0.576 174.069 174.600 0.076 0.000 1.144 62 S CA -0.215 57.950 58.200 -0.059 0.000 0.849 62 S CB 1.100 64.269 63.200 -0.053 0.000 1.103 62 S HN 2.242 nan 8.310 nan 0.000 0.455 63 G N 0.964 109.800 108.800 0.061 0.000 2.332 63 G HA2 0.366 4.326 3.960 0.000 0.000 0.265 63 G HA3 0.366 4.326 3.960 0.000 0.000 0.265 63 G C -2.297 172.666 174.900 0.105 0.000 1.329 63 G CA -0.720 44.422 45.100 0.069 0.000 0.949 63 G HN 0.896 nan 8.290 nan 0.000 0.476 64 E N -0.686 119.578 120.200 0.107 0.000 2.199 64 E HA 0.579 4.929 4.350 0.000 0.000 0.269 64 E C -1.734 175.010 176.600 0.240 0.000 0.899 64 E CA -0.718 55.766 56.400 0.140 0.000 0.772 64 E CB 2.912 32.652 29.700 0.066 0.000 1.155 64 E HN 0.455 nan 8.360 nan 0.000 0.408 65 F N 3.292 123.311 119.950 0.116 0.000 2.646 65 F HA 0.361 4.888 4.527 0.000 0.000 0.364 65 F C -1.181 174.713 175.800 0.157 0.000 1.137 65 F CA -0.750 57.357 58.000 0.178 0.000 1.085 65 F CB 0.785 39.912 39.000 0.212 0.000 1.331 65 F HN 0.223 nan 8.300 nan 0.000 0.472 66 N N 7.432 125.971 118.700 -0.268 0.000 2.904 66 N HA 0.274 5.014 4.740 0.000 0.000 0.257 66 N C -2.977 172.305 175.510 -0.379 0.000 1.363 66 N CA -1.312 51.573 53.050 -0.274 0.000 0.856 66 N CB 1.013 39.405 38.487 -0.157 0.000 1.166 66 N HN 0.341 nan 8.380 nan 0.000 0.499 67 P HA 0.198 nan 4.420 nan 0.000 0.279 67 P C -0.467 176.751 177.300 -0.135 0.000 1.239 67 P CA -0.285 62.695 63.100 -0.200 0.000 0.789 67 P CB 1.099 32.754 31.700 -0.076 0.000 0.933 68 S N 1.548 117.174 115.700 -0.124 0.000 2.457 68 S HA 0.644 5.114 4.470 0.000 0.000 0.216 68 S C 0.509 175.118 174.600 0.016 0.000 1.392 68 S CA -0.021 58.136 58.200 -0.070 0.000 1.102 68 S CB 0.127 63.252 63.200 -0.125 0.000 1.114 68 S HN 0.969 nan 8.310 nan 0.000 0.484 69 G N 2.574 111.417 108.800 0.071 0.000 2.265 69 G HA2 -0.105 3.855 3.960 0.000 0.000 0.246 69 G HA3 -0.105 3.855 3.960 0.000 0.000 0.246 69 G C -1.217 173.789 174.900 0.177 0.000 1.299 69 G CA -1.061 44.113 45.100 0.123 0.000 1.117 69 G HN 0.538 nan 8.290 nan 0.000 0.485 70 N N 0.899 119.714 118.700 0.191 0.000 2.434 70 N HA 0.594 5.334 4.740 0.000 0.000 0.272 70 N C -0.128 175.432 175.510 0.083 0.000 1.040 70 N CA 0.356 53.517 53.050 0.184 0.000 0.956 70 N CB 0.979 39.561 38.487 0.159 0.000 1.108 70 N HN 1.368 nan 8.380 nan 0.000 0.481 71 A N 3.534 126.362 122.820 0.012 0.000 2.601 71 A HA 0.516 4.836 4.320 0.000 0.000 0.291 71 A C -2.139 175.464 177.584 0.031 0.000 1.075 71 A CA -0.608 51.348 52.037 -0.135 0.000 0.671 71 A CB 0.898 20.047 19.000 0.249 0.000 1.277 71 A HN 0.691 nan 8.150 nan 0.000 0.417 72 Y N -0.228 120.333 120.300 0.436 0.000 2.512 72 Y HA 0.712 5.263 4.550 0.000 0.000 0.348 72 Y C -0.286 175.622 175.900 0.013 0.000 0.990 72 Y CA -1.041 57.235 58.100 0.294 0.000 1.033 72 Y CB 2.295 40.930 38.460 0.292 0.000 1.259 72 Y HN 0.545 nan 8.280 nan 0.000 0.461 73 L N 3.124 124.285 121.223 -0.102 0.000 2.462 73 L HA 0.759 5.099 4.340 0.000 0.000 0.255 73 L C -1.252 175.578 176.870 -0.068 0.000 1.076 73 L CA -0.094 54.532 54.840 -0.356 0.000 0.920 73 L CB 0.317 41.736 42.059 -1.066 0.000 1.214 73 L HN 0.878 nan 8.230 nan 0.000 0.472 74 A N 3.472 126.327 122.820 0.058 0.000 2.384 74 A HA 0.728 5.048 4.320 0.000 0.000 0.312 74 A C -0.754 176.856 177.584 0.045 0.000 1.113 74 A CA -0.489 51.618 52.037 0.117 0.000 0.779 74 A CB 1.935 21.115 19.000 0.301 0.000 1.307 74 A HN 0.254 nan 8.150 nan 0.000 0.436 75 V N 2.081 122.024 119.914 0.047 0.000 2.397 75 V HA 0.204 4.324 4.120 0.000 0.000 0.262 75 V C -0.549 175.608 176.094 0.105 0.000 1.047 75 V CA 0.348 62.696 62.300 0.079 0.000 1.003 75 V CB -0.703 31.163 31.823 0.071 0.000 1.037 75 V HN 0.703 nan 8.190 nan 0.000 0.480 76 Y N 4.210 124.428 120.300 -0.136 0.000 2.409 76 Y HA 0.843 5.393 4.550 0.000 0.000 0.343 76 Y C 0.222 175.787 175.900 -0.558 0.000 0.973 76 Y CA -0.282 57.547 58.100 -0.451 0.000 1.064 76 Y CB 2.088 40.277 38.460 -0.451 0.000 1.207 76 Y HN 0.719 nan 8.280 nan 0.000 0.452 77 G N 2.817 110.540 108.800 -1.794 0.000 2.559 77 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 77 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 77 G C -2.583 171.151 174.900 -1.942 0.000 1.424 77 G CA -0.947 43.072 45.100 -1.803 0.000 0.786 77 G HN 0.582 nan 8.290 nan 0.000 0.485 78 W N -0.076 120.526 121.300 -1.163 0.000 2.950 78 W HA 0.686 5.346 4.660 0.000 0.000 0.340 78 W C 0.471 176.848 176.519 -0.238 0.000 1.139 78 W CA -0.354 56.586 57.345 -0.675 0.000 1.188 78 W CB 2.388 31.410 29.460 -0.729 0.000 1.426 78 W HN 0.773 nan 8.180 nan 0.000 0.531 79 T N -1.680 112.931 114.554 0.096 0.000 2.938 79 T HA 0.915 5.265 4.350 0.000 0.000 0.285 79 T C -0.390 174.307 174.700 -0.005 0.000 1.028 79 T CA -0.716 61.407 62.100 0.038 0.000 1.005 79 T CB 1.580 70.432 68.868 -0.026 0.000 1.157 79 T HN 0.424 nan 8.240 nan 0.000 0.550 80 T N -1.500 113.026 114.554 -0.047 0.000 2.952 80 T HA 0.570 4.920 4.350 0.000 0.000 0.305 80 T C -1.585 173.078 174.700 -0.063 0.000 1.064 80 T CA -0.835 61.230 62.100 -0.059 0.000 1.008 80 T CB 0.768 69.593 68.868 -0.071 0.000 1.078 80 T HN 0.830 nan 8.240 nan 0.000 0.459 81 D N 1.335 121.705 120.400 -0.049 0.000 3.357 81 D HA -0.081 4.559 4.640 0.000 0.000 0.238 81 D C -2.334 173.938 176.300 -0.046 0.000 1.126 81 D CA 0.285 54.259 54.000 -0.043 0.000 0.984 81 D CB -0.801 39.970 40.800 -0.048 0.000 0.925 81 D HN 0.574 nan 8.370 nan 0.000 0.414 82 P HA 0.276 nan 4.420 nan 0.000 0.278 82 P C -0.214 177.077 177.300 -0.016 0.000 1.258 82 P CA -0.959 62.135 63.100 -0.011 0.000 0.811 82 P CB 0.866 32.573 31.700 0.011 0.000 1.063 83 L N 1.863 123.086 121.223 -0.000 0.000 2.410 83 L HA 0.232 4.572 4.340 0.000 0.000 0.273 83 L C -0.606 176.254 176.870 -0.018 0.000 1.144 83 L CA 0.312 55.145 54.840 -0.011 0.000 0.863 83 L CB 0.015 42.060 42.059 -0.023 0.000 1.140 83 L HN 0.095 nan 8.230 nan 0.000 0.463 84 V N 4.556 124.420 119.914 -0.083 0.000 2.971 84 V HA 0.473 4.593 4.120 0.000 0.000 0.309 84 V C -0.718 175.050 176.094 -0.543 0.000 1.130 84 V CA -0.897 61.246 62.300 -0.262 0.000 0.964 84 V CB 1.982 33.633 31.823 -0.286 0.000 1.029 84 V HN 0.743 nan 8.190 nan 0.000 0.427 85 E N 2.521 122.209 120.200 -0.853 0.000 2.185 85 E HA 0.530 4.880 4.350 0.000 0.000 0.261 85 E C -1.871 174.197 176.600 -0.888 0.000 0.879 85 E CA -0.578 54.942 56.400 -1.466 0.000 0.756 85 E CB 1.481 30.131 29.700 -1.749 0.000 1.152 85 E HN 0.718 nan 8.360 nan 0.000 0.416 86 Y N 2.030 121.821 120.300 -0.847 0.000 2.409 86 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 86 Y C -1.544 174.100 175.900 -0.426 0.000 1.033 86 Y CA -1.167 56.632 58.100 -0.501 0.000 1.094 86 Y CB 0.836 39.236 38.460 -0.100 0.000 1.210 86 Y HN 0.289 nan 8.280 nan 0.000 0.456 87 Y N 3.644 123.760 120.300 -0.307 0.000 2.350 87 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 87 Y C -0.643 175.348 175.900 0.150 0.000 0.961 87 Y CA -0.976 57.011 58.100 -0.188 0.000 1.100 87 Y CB 1.820 39.843 38.460 -0.728 0.000 1.179 87 Y HN 0.599 nan 8.280 nan 0.000 0.454 88 I N 5.432 126.190 120.570 0.313 0.000 2.377 88 I HA 0.136 4.306 4.170 0.000 0.000 0.282 88 I C -0.836 175.432 176.117 0.252 0.000 1.091 88 I CA -0.494 60.918 61.300 0.188 0.000 1.207 88 I CB 0.502 38.390 38.000 -0.187 0.000 1.429 88 I HN 0.376 nan 8.210 nan 0.000 0.491 89 L N 6.290 127.754 121.223 0.401 0.000 2.433 89 L HA 0.126 4.466 4.340 0.000 0.000 0.275 89 L C 1.356 178.447 176.870 0.369 0.000 1.128 89 L CA 0.902 55.980 54.840 0.396 0.000 0.875 89 L CB 0.157 42.474 42.059 0.429 0.000 1.171 89 L HN 0.467 nan 8.230 nan 0.000 0.463 90 E N 1.868 122.233 120.200 0.275 0.000 2.102 90 E HA 0.079 4.429 4.350 0.000 0.000 0.190 90 E C 0.240 176.970 176.600 0.215 0.000 0.971 90 E CA 0.478 57.038 56.400 0.266 0.000 0.821 90 E CB 0.414 30.267 29.700 0.255 0.000 0.777 90 E HN 0.598 nan 8.360 nan 0.000 0.460 91 S N -1.223 114.577 115.700 0.166 0.000 2.607 91 S HA 0.553 5.023 4.470 0.000 0.000 0.273 91 S C -1.762 173.027 174.600 0.315 0.000 1.148 91 S CA -0.814 57.485 58.200 0.165 0.000 0.833 91 S CB 0.963 64.232 63.200 0.115 0.000 1.130 91 S HN 0.172 nan 8.310 nan 0.000 0.470 92 Y N -1.005 119.481 120.300 0.311 0.000 2.705 92 Y HA 0.828 5.378 4.550 0.000 0.000 0.332 92 Y C 0.418 176.572 175.900 0.423 0.000 1.221 92 Y CA -0.661 57.700 58.100 0.436 0.000 1.059 92 Y CB 0.316 38.981 38.460 0.342 0.000 1.298 92 Y HN 0.740 nan 8.280 nan 0.000 0.459 93 G N 0.053 109.177 108.800 0.539 0.000 3.372 93 G HA2 0.279 4.239 3.960 0.000 0.000 0.178 93 G HA3 0.279 4.239 3.960 0.000 0.000 0.178 93 G C 0.499 175.586 174.900 0.312 0.000 1.817 93 G CA 0.000 45.287 45.100 0.311 0.000 0.996 93 G HN 1.070 nan 8.290 nan 0.000 0.559 94 T N -2.759 111.972 114.554 0.295 0.000 3.272 94 T HA 0.331 4.681 4.350 0.000 0.000 0.250 94 T C -0.320 174.601 174.700 0.367 0.000 1.082 94 T CA 0.036 62.293 62.100 0.262 0.000 0.968 94 T CB -0.582 68.393 68.868 0.180 0.000 1.015 94 T HN 0.551 nan 8.240 nan 0.000 0.563 95 Y N 0.450 120.928 120.300 0.297 0.000 2.333 95 Y HA 0.393 4.943 4.550 0.000 0.000 0.319 95 Y C -1.370 174.525 175.900 -0.009 0.000 1.200 95 Y CA -1.498 56.692 58.100 0.151 0.000 1.084 95 Y CB 0.716 39.224 38.460 0.080 0.000 1.268 95 Y HN -0.038 nan 8.280 nan 0.000 0.422 96 N N 8.225 126.463 118.700 -0.770 0.000 2.438 96 N HA 0.129 4.870 4.740 0.000 0.000 0.267 96 N C -1.852 172.662 175.510 -1.660 0.000 1.222 96 N CA -1.347 50.931 53.050 -1.288 0.000 0.930 96 N CB 1.552 39.555 38.487 -0.808 0.000 1.083 96 N HN 0.536 nan 8.380 nan 0.000 0.476 97 P HA -0.070 nan 4.420 nan 0.000 0.222 97 P C 0.331 176.823 177.300 -1.347 0.000 1.147 97 P CA 0.738 63.016 63.100 -1.370 0.000 0.790 97 P CB 0.309 31.020 31.700 -1.649 0.000 0.780 98 S N -0.061 114.803 115.700 -1.393 0.000 3.729 98 S HA 0.241 4.712 4.470 0.000 0.000 0.235 98 S C 1.407 175.529 174.600 -0.798 0.000 1.367 98 S CA -0.221 57.260 58.200 -1.198 0.000 0.907 98 S CB -0.760 61.416 63.200 -1.707 0.000 1.471 98 S HN 0.134 nan 8.310 nan 0.000 0.476 99 S N 3.459 118.810 115.700 -0.581 0.000 2.341 99 S HA 0.221 4.692 4.470 0.000 0.000 0.216 99 S C 1.264 175.741 174.600 -0.206 0.000 1.034 99 S CA 0.676 58.676 58.200 -0.334 0.000 0.964 99 S CB -0.361 62.789 63.200 -0.083 0.000 0.882 99 S HN 0.698 nan 8.310 nan 0.000 0.469 100 G N 1.431 110.130 108.800 -0.167 0.000 4.959 100 G HA2 0.575 4.535 3.960 0.000 0.000 0.297 100 G HA3 0.575 4.535 3.960 0.000 0.000 0.297 100 G C -0.668 174.175 174.900 -0.095 0.000 1.351 100 G CA -0.483 44.557 45.100 -0.100 0.000 1.016 100 G HN 0.408 nan 8.290 nan 0.000 0.592 101 L N 0.549 121.693 121.223 -0.130 0.000 2.334 101 L HA 0.420 4.760 4.340 0.000 0.000 0.275 101 L C 0.478 177.372 176.870 0.041 0.000 1.036 101 L CA -0.815 53.991 54.840 -0.056 0.000 0.807 101 L CB 1.859 43.852 42.059 -0.109 0.000 1.231 101 L HN 0.021 nan 8.230 nan 0.000 0.438 102 T N 1.260 115.852 114.554 0.063 0.000 2.792 102 T HA -0.044 4.306 4.350 0.000 0.000 0.286 102 T C 0.445 175.217 174.700 0.119 0.000 0.970 102 T CA 0.147 62.286 62.100 0.066 0.000 1.187 102 T CB 0.276 69.167 68.868 0.038 0.000 0.915 102 T HN 0.553 nan 8.240 nan 0.000 0.529 103 S N 3.987 119.752 115.700 0.108 0.000 2.525 103 S HA 0.330 4.800 4.470 0.000 0.000 0.285 103 S C -0.231 174.330 174.600 -0.066 0.000 1.283 103 S CA -0.398 57.872 58.200 0.116 0.000 1.072 103 S CB -0.310 62.942 63.200 0.087 0.000 0.867 103 S HN 0.506 nan 8.310 nan 0.000 0.492 104 L N 3.720 124.747 121.223 -0.327 0.000 2.376 104 L HA 0.907 5.247 4.340 0.000 0.000 0.258 104 L C 0.389 177.025 176.870 -0.391 0.000 1.013 104 L CA -0.715 53.938 54.840 -0.312 0.000 0.822 104 L CB 2.501 44.407 42.059 -0.255 0.000 1.388 104 L HN 0.855 nan 8.230 nan 0.000 0.413 105 G N 0.364 109.052 108.800 -0.187 0.000 2.349 105 G HA2 0.505 4.466 3.960 0.000 0.000 0.294 105 G HA3 0.505 4.466 3.960 0.000 0.000 0.294 105 G C -2.311 172.571 174.900 -0.029 0.000 1.380 105 G CA -0.520 44.520 45.100 -0.100 0.000 0.811 105 G HN 0.426 nan 8.290 nan 0.000 0.519 106 Q N -1.638 118.169 119.800 0.012 0.000 2.857 106 Q HA 0.804 5.144 4.340 0.000 0.000 0.319 106 Q C -1.508 174.539 176.000 0.078 0.000 0.963 106 Q CA -1.096 54.740 55.803 0.056 0.000 0.770 106 Q CB 2.602 31.377 28.738 0.061 0.000 1.492 106 Q HN 0.670 nan 8.270 nan 0.000 0.493 107 V N 0.334 120.327 119.914 0.131 0.000 2.851 107 V HA 0.385 4.505 4.120 0.000 0.000 0.307 107 V C -0.707 175.478 176.094 0.151 0.000 1.129 107 V CA -0.663 61.693 62.300 0.094 0.000 0.932 107 V CB 2.024 33.871 31.823 0.040 0.000 1.024 107 V HN 0.857 nan 8.190 nan 0.000 0.426 108 T N 2.376 116.973 114.554 0.072 0.000 2.882 108 T HA 0.691 5.041 4.350 0.000 0.000 0.287 108 T C -0.458 174.271 174.700 0.048 0.000 0.992 108 T CA -0.013 62.143 62.100 0.093 0.000 1.076 108 T CB 1.089 69.982 68.868 0.041 0.000 0.961 108 T HN 0.837 nan 8.240 nan 0.000 0.490 109 S N 2.830 118.614 115.700 0.141 0.000 2.570 109 S HA 0.359 4.829 4.470 0.000 0.000 0.286 109 S C -1.062 173.641 174.600 0.172 0.000 1.143 109 S CA -0.508 57.730 58.200 0.063 0.000 0.921 109 S CB 0.701 63.802 63.200 -0.164 0.000 1.108 109 S HN 0.936 nan 8.310 nan 0.000 0.456 110 D N 1.769 122.217 120.400 0.081 0.000 2.882 110 D HA -0.072 4.568 4.640 0.000 0.000 0.229 110 D C 0.358 176.714 176.300 0.093 0.000 1.167 110 D CA 2.200 56.255 54.000 0.092 0.000 0.759 110 D CB -1.474 39.409 40.800 0.138 0.000 1.088 110 D HN 1.454 nan 8.370 nan 0.000 0.425 111 G N -1.430 107.414 108.800 0.074 0.000 2.850 111 G HA2 0.432 4.392 3.960 0.000 0.000 0.686 111 G HA3 0.432 4.392 3.960 0.000 0.000 0.686 111 G C 0.477 175.409 174.900 0.053 0.000 1.164 111 G CA 0.061 45.192 45.100 0.052 0.000 0.826 111 G HN 1.560 nan 8.290 nan 0.000 0.586 112 G N 0.321 109.131 108.800 0.017 0.000 2.728 112 G HA2 0.447 4.407 3.960 0.000 0.000 0.686 112 G HA3 0.447 4.407 3.960 0.000 0.000 0.686 112 G C 0.048 174.908 174.900 -0.066 0.000 1.337 112 G CA 0.440 45.515 45.100 -0.042 0.000 0.861 112 G HN 2.194 nan 8.290 nan 0.000 0.597 113 T N 1.139 115.622 114.554 -0.118 0.000 2.950 113 T HA 0.796 5.146 4.350 0.000 0.000 0.288 113 T C -0.260 174.332 174.700 -0.179 0.000 1.035 113 T CA -0.248 61.839 62.100 -0.022 0.000 1.028 113 T CB 1.741 70.629 68.868 0.034 0.000 1.109 113 T HN 0.583 nan 8.240 nan 0.000 0.514 114 Y N -0.494 119.889 120.300 0.138 0.000 3.123 114 Y HA 0.693 5.243 4.550 0.000 0.000 0.305 114 Y C -0.437 175.556 175.900 0.155 0.000 1.560 114 Y CA -1.020 57.190 58.100 0.183 0.000 1.048 114 Y CB 1.298 39.914 38.460 0.259 0.000 1.380 114 Y HN 0.554 nan 8.280 nan 0.000 0.618 115 D N -0.430 120.205 120.400 0.392 0.000 2.803 115 D HA 0.473 5.113 4.640 0.000 0.000 0.218 115 D C -1.720 174.688 176.300 0.181 0.000 1.245 115 D CA -0.284 53.833 54.000 0.196 0.000 0.821 115 D CB 1.765 42.705 40.800 0.232 0.000 1.626 115 D HN 0.212 nan 8.370 nan 0.000 0.487 116 I N 2.573 123.084 120.570 -0.099 0.000 2.404 116 I HA 0.455 4.625 4.170 0.000 0.000 0.293 116 I C -0.686 175.189 176.117 -0.403 0.000 0.992 116 I CA -0.548 60.739 61.300 -0.023 0.000 1.149 116 I CB 0.436 38.484 38.000 0.080 0.000 1.315 116 I HN 0.393 nan 8.210 nan 0.000 0.446 117 Y N 2.635 123.003 120.300 0.113 0.000 2.638 117 Y HA 0.663 5.213 4.550 0.000 0.000 0.339 117 Y C 0.270 176.233 175.900 0.106 0.000 1.084 117 Y CA -1.000 57.150 58.100 0.082 0.000 1.068 117 Y CB 1.927 40.413 38.460 0.045 0.000 1.294 117 Y HN 0.525 nan 8.280 nan 0.000 0.480 118 S N 0.009 115.880 115.700 0.284 0.000 2.537 118 S HA 0.738 5.208 4.470 0.000 0.000 0.270 118 S C -1.487 173.227 174.600 0.190 0.000 1.142 118 S CA -0.340 58.016 58.200 0.259 0.000 0.870 118 S CB 1.744 65.037 63.200 0.154 0.000 1.112 118 S HN 0.820 nan 8.310 nan 0.000 0.466 119 T N 2.472 117.114 114.554 0.147 0.000 3.047 119 T HA 0.359 4.709 4.350 0.000 0.000 0.340 119 T C -1.853 172.827 174.700 -0.033 0.000 1.421 119 T CA -0.396 61.738 62.100 0.057 0.000 1.090 119 T CB 1.761 70.667 68.868 0.064 0.000 1.292 119 T HN 0.677 nan 8.240 nan 0.000 0.480 120 Q N 2.849 122.609 119.800 -0.067 0.000 2.267 120 Q HA 0.461 4.801 4.340 0.000 0.000 0.255 120 Q C -0.470 175.392 176.000 -0.231 0.000 0.923 120 Q CA -0.879 54.835 55.803 -0.148 0.000 0.925 120 Q CB 0.570 29.251 28.738 -0.094 0.000 1.195 120 Q HN 0.408 nan 8.270 nan 0.000 0.417 121 R N 2.366 122.592 120.500 -0.457 0.000 2.294 121 R HA 0.335 4.675 4.340 0.000 0.000 0.319 121 R C -0.611 175.450 176.300 -0.397 0.000 0.984 121 R CA -0.587 55.203 56.100 -0.516 0.000 0.861 121 R CB 0.800 30.503 30.300 -0.996 0.000 1.104 121 R HN 0.462 nan 8.270 nan 0.000 0.451 122 V N 1.560 121.360 119.914 -0.189 0.000 2.409 122 V HA 0.384 4.504 4.120 0.000 0.000 0.291 122 V C -0.090 175.985 176.094 -0.032 0.000 1.020 122 V CA -0.778 61.466 62.300 -0.094 0.000 0.848 122 V CB 1.374 33.162 31.823 -0.059 0.000 0.990 122 V HN 0.809 nan 8.190 nan 0.000 0.430 123 N N 3.520 122.226 118.700 0.010 0.000 2.714 123 N HA -0.149 4.591 4.740 0.000 0.000 0.253 123 N C -0.286 175.267 175.510 0.071 0.000 1.024 123 N CA 1.103 54.182 53.050 0.048 0.000 0.726 123 N CB -0.600 37.907 38.487 0.034 0.000 0.908 123 N HN 0.906 nan 8.380 nan 0.000 0.542 124 Q N -0.255 119.615 119.800 0.116 0.000 2.297 124 Q HA 0.569 4.909 4.340 0.000 0.000 0.268 124 Q C -2.143 174.005 176.000 0.247 0.000 1.045 124 Q CA -1.510 54.396 55.803 0.173 0.000 0.861 124 Q CB 1.296 30.124 28.738 0.151 0.000 1.344 124 Q HN 0.153 nan 8.270 nan 0.000 0.452 125 P HA 0.128 nan 4.420 nan 0.000 0.274 125 P C -0.628 176.736 177.300 0.106 0.000 1.231 125 P CA 0.066 63.239 63.100 0.122 0.000 0.790 125 P CB 1.101 32.865 31.700 0.106 0.000 0.951 126 S N 0.718 116.344 115.700 -0.123 0.000 2.727 126 S HA 0.302 4.772 4.470 0.000 0.000 0.278 126 S C 1.216 175.407 174.600 -0.682 0.000 1.186 126 S CA -0.629 57.282 58.200 -0.482 0.000 0.836 126 S CB 0.013 62.873 63.200 -0.566 0.000 1.186 126 S HN 0.398 nan 8.310 nan 0.000 0.499 127 I N -1.350 118.516 120.570 -1.172 0.000 2.567 127 I HA 0.082 4.252 4.170 0.000 0.000 0.257 127 I C 1.446 177.282 176.117 -0.469 0.000 1.184 127 I CA 1.320 62.137 61.300 -0.805 0.000 1.451 127 I CB -0.484 36.933 38.000 -0.972 0.000 1.089 127 I HN 0.653 nan 8.210 nan 0.000 0.441 128 E N 1.507 121.452 120.200 -0.426 0.000 2.481 128 E HA 0.360 4.711 4.350 0.000 0.000 0.198 128 E C 0.975 177.479 176.600 -0.161 0.000 1.027 128 E CA 0.380 56.633 56.400 -0.244 0.000 0.900 128 E CB 0.689 30.265 29.700 -0.207 0.000 0.993 128 E HN 0.692 nan 8.360 nan 0.000 0.482 129 G N 1.179 109.882 108.800 -0.162 0.000 2.447 129 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 129 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 129 G C -0.248 174.637 174.900 -0.025 0.000 1.261 129 G CA -0.660 44.394 45.100 -0.077 0.000 1.000 129 G HN 0.031 nan 8.290 nan 0.000 0.515 130 T N 1.724 116.288 114.554 0.016 0.000 2.793 130 T HA 0.533 4.883 4.350 0.000 0.000 0.289 130 T C 0.282 175.030 174.700 0.081 0.000 0.956 130 T CA 1.150 63.287 62.100 0.061 0.000 1.177 130 T CB 0.307 69.205 68.868 0.050 0.000 0.897 130 T HN 1.016 nan 8.240 nan 0.000 0.533 131 S N 1.946 117.744 115.700 0.165 0.000 2.651 131 S HA 0.635 5.105 4.470 0.000 0.000 0.279 131 S C -0.438 174.339 174.600 0.294 0.000 1.148 131 S CA -0.985 57.346 58.200 0.218 0.000 0.837 131 S CB 2.132 65.463 63.200 0.219 0.000 1.138 131 S HN 0.575 nan 8.310 nan 0.000 0.478 132 T N 2.840 117.535 114.554 0.235 0.000 2.833 132 T HA 0.697 5.047 4.350 0.000 0.000 0.297 132 T C -1.082 173.725 174.700 0.178 0.000 1.015 132 T CA -0.385 61.779 62.100 0.107 0.000 0.963 132 T CB -0.317 68.572 68.868 0.035 0.000 0.955 132 T HN 0.475 nan 8.240 nan 0.000 0.449 133 F N 0.511 120.456 119.950 -0.007 0.000 2.662 133 F HA 0.679 5.206 4.527 0.000 0.000 0.312 133 F C -0.739 175.005 175.800 -0.094 0.000 1.113 133 F CA -1.687 56.286 58.000 -0.045 0.000 0.951 133 F CB 0.898 39.882 39.000 -0.026 0.000 1.344 133 F HN 0.264 nan 8.300 nan 0.000 0.462 134 N N 0.700 119.378 118.700 -0.036 0.000 2.509 134 N HA 0.363 5.103 4.740 0.000 0.000 0.287 134 N C -1.491 173.839 175.510 -0.301 0.000 1.121 134 N CA -0.979 51.958 53.050 -0.189 0.000 0.977 134 N CB 1.188 39.605 38.487 -0.118 0.000 1.167 134 N HN 0.750 nan 8.380 nan 0.000 0.476 135 Q N 2.214 121.837 119.800 -0.294 0.000 2.341 135 Q HA 0.264 4.604 4.340 0.000 0.000 0.268 135 Q C -1.427 174.382 176.000 -0.319 0.000 1.013 135 Q CA -0.644 54.942 55.803 -0.362 0.000 0.798 135 Q CB 0.681 29.301 28.738 -0.197 0.000 1.253 135 Q HN 0.626 nan 8.270 nan 0.000 0.457 136 Y N 2.199 122.245 120.300 -0.422 0.000 2.392 136 Y HA 0.506 5.056 4.550 0.000 0.000 0.323 136 Y C -0.425 175.108 175.900 -0.611 0.000 1.291 136 Y CA -1.005 56.789 58.100 -0.508 0.000 1.345 136 Y CB 1.114 39.029 38.460 -0.909 0.000 1.320 136 Y HN 0.596 nan 8.280 nan 0.000 0.518 137 W N -0.735 120.537 121.300 -0.046 0.000 3.107 137 W HA 0.496 5.156 4.660 0.000 0.000 0.331 137 W C -0.886 175.809 176.519 0.293 0.000 1.204 137 W CA -0.665 56.754 57.345 0.124 0.000 1.184 137 W CB 2.021 31.548 29.460 0.112 0.000 1.421 137 W HN 0.111 nan 8.180 nan 0.000 0.544 138 S N 1.802 117.900 115.700 0.662 0.000 2.279 138 S HA 0.430 4.901 4.470 0.000 0.000 0.176 138 S C -0.872 174.077 174.600 0.581 0.000 1.554 138 S CA -0.449 58.110 58.200 0.598 0.000 1.242 138 S CB -0.029 63.414 63.200 0.405 0.000 1.163 138 S HN 0.213 nan 8.310 nan 0.000 0.449 139 V N 3.156 123.402 119.914 0.553 0.000 2.732 139 V HA 0.446 4.566 4.120 0.000 0.000 0.297 139 V C 0.693 177.020 176.094 0.388 0.000 1.060 139 V CA -0.497 62.049 62.300 0.409 0.000 1.038 139 V CB 1.056 33.014 31.823 0.226 0.000 1.003 139 V HN 0.557 nan 8.190 nan 0.000 0.481 140 R N 1.098 121.769 120.500 0.285 0.000 2.346 140 R HA 0.319 4.659 4.340 0.000 0.000 0.311 140 R C 1.031 177.408 176.300 0.129 0.000 0.983 140 R CA -0.219 55.938 56.100 0.095 0.000 0.880 140 R CB 1.390 31.680 30.300 -0.016 0.000 1.100 140 R HN 0.859 nan 8.270 nan 0.000 0.453 141 T N 1.540 116.137 114.554 0.071 0.000 3.085 141 T HA -0.032 4.318 4.350 0.000 0.000 0.263 141 T C -0.056 174.676 174.700 0.053 0.000 1.127 141 T CA 0.972 63.120 62.100 0.081 0.000 1.103 141 T CB 0.066 68.970 68.868 0.060 0.000 0.921 141 T HN 0.532 nan 8.240 nan 0.000 0.510 142 E N 1.007 121.217 120.200 0.017 0.000 2.234 142 E HA 0.338 4.688 4.350 0.000 0.000 0.266 142 E C -1.090 175.512 176.600 0.005 0.000 0.877 142 E CA -0.720 55.682 56.400 0.004 0.000 0.758 142 E CB 1.140 30.832 29.700 -0.013 0.000 1.170 142 E HN 0.198 nan 8.360 nan 0.000 0.415 143 K N 3.153 123.553 120.400 0.000 0.000 2.270 143 K HA 0.282 4.602 4.320 0.000 0.000 0.276 143 K C 0.045 176.670 176.600 0.042 0.000 1.023 143 K CA -0.257 56.039 56.287 0.015 0.000 0.955 143 K CB 0.880 33.353 32.500 -0.045 0.000 0.975 143 K HN 0.434 nan 8.250 nan 0.000 0.471 144 R N 0.434 120.985 120.500 0.086 0.000 2.668 144 R HA 0.374 4.715 4.340 0.000 0.000 0.272 144 R C -1.814 174.589 176.300 0.172 0.000 1.019 144 R CA -0.732 55.429 56.100 0.102 0.000 0.894 144 R CB 1.352 31.699 30.300 0.077 0.000 1.228 144 R HN 0.352 nan 8.270 nan 0.000 0.460 145 V N 2.135 122.140 119.914 0.152 0.000 2.320 145 V HA 0.648 4.768 4.120 0.000 0.000 0.268 145 V C -0.016 176.113 176.094 0.058 0.000 1.021 145 V CA 0.272 62.703 62.300 0.218 0.000 0.813 145 V CB 0.618 32.587 31.823 0.244 0.000 1.054 145 V HN 1.131 nan 8.190 nan 0.000 0.444 146 G N 2.094 110.769 108.800 -0.209 0.000 2.453 146 G HA2 0.553 4.513 3.960 0.000 0.000 0.665 146 G HA3 0.553 4.513 3.960 0.000 0.000 0.665 146 G C -0.265 174.328 174.900 -0.511 0.000 1.411 146 G CA 0.047 44.751 45.100 -0.660 0.000 0.889 146 G HN 1.642 nan 8.290 nan 0.000 0.651 147 G N -0.871 107.588 108.800 -0.568 0.000 2.291 147 G HA2 0.635 4.595 3.960 0.000 0.000 0.249 147 G HA3 0.635 4.595 3.960 0.000 0.000 0.249 147 G C -0.528 174.322 174.900 -0.083 0.000 1.340 147 G CA 0.666 45.644 45.100 -0.204 0.000 1.017 147 G HN 1.785 nan 8.290 nan 0.000 0.470 148 T N 0.061 114.661 114.554 0.076 0.000 2.841 148 T HA 0.629 4.979 4.350 0.000 0.000 0.283 148 T C -0.707 174.130 174.700 0.229 0.000 1.000 148 T CA -0.377 61.816 62.100 0.153 0.000 0.977 148 T CB 1.978 70.904 68.868 0.098 0.000 0.979 148 T HN 1.124 nan 8.240 nan 0.000 0.446 149 V N 3.087 123.149 119.914 0.247 0.000 2.398 149 V HA 0.302 4.422 4.120 0.000 0.000 0.282 149 V C 0.154 176.303 176.094 0.092 0.000 1.014 149 V CA -0.892 61.536 62.300 0.214 0.000 0.838 149 V CB 1.322 33.276 31.823 0.219 0.000 1.018 149 V HN 1.009 nan 8.190 nan 0.000 0.432 150 T N 2.865 117.428 114.554 0.015 0.000 2.855 150 T HA 0.084 4.434 4.350 0.000 0.000 0.290 150 T C 1.566 176.137 174.700 -0.216 0.000 0.941 150 T CA 0.408 62.452 62.100 -0.092 0.000 1.030 150 T CB 0.541 69.345 68.868 -0.107 0.000 0.935 150 T HN 0.939 nan 8.240 nan 0.000 0.564 151 T N 0.559 114.941 114.554 -0.286 0.000 2.977 151 T HA -0.108 4.242 4.350 0.000 0.000 0.271 151 T C 2.293 176.422 174.700 -0.952 0.000 1.105 151 T CA 0.709 62.416 62.100 -0.655 0.000 1.116 151 T CB -0.220 68.216 68.868 -0.720 0.000 0.878 151 T HN 0.543 nan 8.240 nan 0.000 0.509 152 A N 2.558 125.083 122.820 -0.493 0.000 1.940 152 A HA -0.129 4.191 4.320 0.000 0.000 0.219 152 A C 2.219 179.594 177.584 -0.348 0.000 1.176 152 A CA 1.804 53.658 52.037 -0.304 0.000 0.631 152 A CB -0.963 17.941 19.000 -0.161 0.000 0.814 152 A HN 0.672 nan 8.150 nan 0.000 0.446 153 N N -1.227 117.204 118.700 -0.448 0.000 2.270 153 N HA -0.082 4.658 4.740 0.000 0.000 0.181 153 N C 1.652 176.757 175.510 -0.675 0.000 1.016 153 N CA 1.063 53.817 53.050 -0.492 0.000 0.870 153 N CB -0.210 37.973 38.487 -0.506 0.000 0.979 153 N HN 0.580 nan 8.380 nan 0.000 0.431 154 H N -0.082 118.552 119.070 -0.727 0.000 2.363 154 H HA 0.001 4.557 4.556 0.000 0.000 0.301 154 H C 1.749 176.282 175.328 -1.327 0.000 1.074 154 H CA 0.943 56.342 56.048 -1.081 0.000 1.354 154 H CB -0.412 28.648 29.762 -1.169 0.000 1.397 154 H HN 0.309 nan 8.280 nan 0.000 0.516 155 F N 1.043 120.511 119.950 -0.803 0.000 2.102 155 F HA -0.160 4.367 4.527 0.000 0.000 0.298 155 F C 2.872 178.502 175.800 -0.285 0.000 1.105 155 F CA 0.426 58.127 58.000 -0.498 0.000 1.239 155 F CB -0.135 38.725 39.000 -0.232 0.000 0.991 155 F HN 0.139 nan 8.300 nan 0.000 0.474 156 A N -0.069 122.702 122.820 -0.082 0.000 2.066 156 A HA 0.071 4.391 4.320 0.000 0.000 0.218 156 A C 2.195 179.723 177.584 -0.092 0.000 1.157 156 A CA 1.268 53.267 52.037 -0.063 0.000 0.670 156 A CB -0.786 18.166 19.000 -0.081 0.000 0.804 156 A HN 0.327 nan 8.150 nan 0.000 0.453 157 A N -1.278 121.426 122.820 -0.194 0.000 1.975 157 A HA 0.035 4.355 4.320 0.000 0.000 0.215 157 A C 1.896 179.486 177.584 0.009 0.000 1.170 157 A CA 0.927 52.882 52.037 -0.135 0.000 0.656 157 A CB -0.582 18.290 19.000 -0.214 0.000 0.821 157 A HN 0.686 nan 8.150 nan 0.000 0.449 158 W N 0.793 122.069 121.300 -0.040 0.000 2.381 158 W HA 0.014 4.674 4.660 0.000 0.000 0.301 158 W C 1.846 178.292 176.519 -0.121 0.000 1.205 158 W CA 1.030 58.308 57.345 -0.111 0.000 1.285 158 W CB -0.671 28.705 29.460 -0.140 0.000 1.133 158 W HN 0.237 nan 8.180 nan 0.000 0.521 159 K N 0.201 120.693 120.400 0.153 0.000 2.283 159 K HA -0.004 4.316 4.320 0.000 0.000 0.202 159 K C 2.041 178.657 176.600 0.027 0.000 1.048 159 K CA 1.108 57.434 56.287 0.066 0.000 0.948 159 K CB -0.542 31.989 32.500 0.052 0.000 0.742 159 K HN 0.051 nan 8.250 nan 0.000 0.458 160 A N 1.186 124.018 122.820 0.020 0.000 1.930 160 A HA -0.084 4.236 4.320 0.000 0.000 0.217 160 A C 1.455 179.041 177.584 0.003 0.000 1.175 160 A CA 0.834 52.872 52.037 0.002 0.000 0.627 160 A CB -0.183 18.811 19.000 -0.010 0.000 0.815 160 A HN 0.134 nan 8.150 nan 0.000 0.443 161 L N -1.978 119.252 121.223 0.012 0.000 2.770 161 L HA 0.563 4.903 4.340 0.000 0.000 0.229 161 L C 1.302 178.161 176.870 -0.019 0.000 1.173 161 L CA 0.648 55.486 54.840 -0.004 0.000 0.871 161 L CB 0.212 42.268 42.059 -0.005 0.000 1.682 161 L HN 0.117 nan 8.230 nan 0.000 0.523 162 G N 1.178 109.956 108.800 -0.036 0.000 3.541 162 G HA2 0.447 4.407 3.960 0.000 0.000 0.253 162 G HA3 0.447 4.407 3.960 0.000 0.000 0.253 162 G C -0.801 174.063 174.900 -0.061 0.000 1.017 162 G CA -0.071 45.008 45.100 -0.035 0.000 1.832 162 G HN 0.260 nan 8.290 nan 0.000 0.649 163 L N 0.667 121.840 121.223 -0.084 0.000 2.568 163 L HA 0.319 4.659 4.340 0.000 0.000 0.262 163 L C -0.124 176.742 176.870 -0.007 0.000 0.980 163 L CA -0.660 54.090 54.840 -0.150 0.000 0.882 163 L CB 1.897 43.572 42.059 -0.639 0.000 1.198 163 L HN 0.210 nan 8.230 nan 0.000 0.425 164 E N 1.790 122.042 120.200 0.086 0.000 2.409 164 E HA 0.257 4.607 4.350 0.000 0.000 0.257 164 E C 0.093 176.784 176.600 0.152 0.000 1.150 164 E CA -0.048 56.405 56.400 0.088 0.000 0.942 164 E CB 1.253 30.986 29.700 0.055 0.000 0.979 164 E HN 0.482 nan 8.360 nan 0.000 0.447 165 M N -0.173 119.460 119.600 0.054 0.000 3.003 165 M HA 0.379 4.860 4.480 0.000 0.000 0.148 165 M C 0.649 176.904 176.300 -0.075 0.000 1.643 165 M CA 0.702 56.003 55.300 0.001 0.000 1.598 165 M CB -0.271 32.269 32.600 -0.101 0.000 0.778 165 M HN 0.721 nan 8.290 nan 0.000 0.556 166 G N -0.059 108.640 108.800 -0.169 0.000 2.334 166 G HA2 -0.035 3.925 3.960 0.000 0.000 0.315 166 G HA3 -0.035 3.925 3.960 0.000 0.000 0.315 166 G C -1.067 173.647 174.900 -0.310 0.000 1.284 166 G CA -0.862 44.130 45.100 -0.180 0.000 0.985 166 G HN 0.323 nan 8.290 nan 0.000 0.504 167 T N 1.259 115.674 114.554 -0.232 0.000 2.814 167 T HA 0.441 4.792 4.350 0.000 0.000 0.297 167 T C 0.123 174.714 174.700 -0.182 0.000 0.956 167 T CA 0.364 62.311 62.100 -0.254 0.000 1.123 167 T CB 0.230 69.016 68.868 -0.137 0.000 0.902 167 T HN 0.377 nan 8.240 nan 0.000 0.528 168 Y N 2.962 123.214 120.300 -0.081 0.000 2.511 168 Y HA 0.050 4.600 4.550 0.000 0.000 0.332 168 Y C 1.776 177.647 175.900 -0.048 0.000 1.177 168 Y CA -0.335 57.727 58.100 -0.064 0.000 1.422 168 Y CB 0.484 38.914 38.460 -0.050 0.000 1.271 168 Y HN 0.662 nan 8.280 nan 0.000 0.550 169 N N 2.034 120.804 118.700 0.117 0.000 2.612 169 N HA -0.046 4.694 4.740 0.000 0.000 0.224 169 N C -1.093 174.441 175.510 0.040 0.000 1.051 169 N CA 0.482 53.549 53.050 0.028 0.000 0.889 169 N CB 0.783 39.252 38.487 -0.030 0.000 1.449 169 N HN 0.642 nan 8.380 nan 0.000 0.442 170 Y N -0.329 119.936 120.300 -0.058 0.000 2.565 170 Y HA 0.598 5.148 4.550 0.000 0.000 0.330 170 Y C -1.716 174.183 175.900 -0.002 0.000 1.150 170 Y CA -1.159 56.870 58.100 -0.120 0.000 1.055 170 Y CB 0.732 38.986 38.460 -0.343 0.000 1.337 170 Y HN -0.123 nan 8.280 nan 0.000 0.457 171 M N 6.573 126.370 119.600 0.328 0.000 2.149 171 M HA 0.633 5.113 4.480 0.000 0.000 0.273 171 M C -1.948 174.633 176.300 0.470 0.000 0.972 171 M CA -0.620 54.850 55.300 0.284 0.000 0.984 171 M CB 1.315 34.096 32.600 0.303 0.000 1.699 171 M HN 0.834 nan 8.290 nan 0.000 0.462 172 I N 1.277 122.099 120.570 0.419 0.000 3.067 172 I HA 0.705 4.875 4.170 0.000 0.000 0.312 172 I C -0.997 175.276 176.117 0.260 0.000 1.073 172 I CA -1.115 60.392 61.300 0.345 0.000 1.016 172 I CB 2.090 40.288 38.000 0.330 0.000 1.227 172 I HN 0.293 nan 8.210 nan 0.000 0.456 173 V N 2.680 122.709 119.914 0.192 0.000 2.339 173 V HA 0.194 4.315 4.120 0.000 0.000 0.261 173 V C 0.480 176.680 176.094 0.176 0.000 1.058 173 V CA -0.108 62.269 62.300 0.129 0.000 0.897 173 V CB 0.262 32.128 31.823 0.072 0.000 1.052 173 V HN 0.752 nan 8.190 nan 0.000 0.480 174 S N 4.265 120.051 115.700 0.144 0.000 2.489 174 S HA 0.339 4.809 4.470 0.000 0.000 0.277 174 S C 0.306 174.999 174.600 0.154 0.000 1.230 174 S CA -0.396 57.876 58.200 0.119 0.000 1.053 174 S CB 0.484 63.648 63.200 -0.060 0.000 0.955 174 S HN 0.761 nan 8.310 nan 0.000 0.488 175 T N 4.971 119.706 114.554 0.302 0.000 2.743 175 T HA 0.340 4.690 4.350 0.000 0.000 0.293 175 T C -0.306 174.393 174.700 -0.001 0.000 0.945 175 T CA -0.421 61.857 62.100 0.298 0.000 1.030 175 T CB 0.706 69.910 68.868 0.560 0.000 0.912 175 T HN 0.741 nan 8.240 nan 0.000 0.483 176 E N 2.384 122.463 120.200 -0.201 0.000 2.241 176 E HA 0.557 4.907 4.350 0.000 0.000 0.263 176 E C -0.383 175.721 176.600 -0.827 0.000 0.882 176 E CA -0.838 55.206 56.400 -0.593 0.000 0.769 176 E CB 1.028 30.671 29.700 -0.096 0.000 1.185 176 E HN 0.712 nan 8.360 nan 0.000 0.415 177 G N 3.046 110.889 108.800 -1.596 0.000 2.371 177 G HA2 0.364 4.324 3.960 0.000 0.000 0.326 177 G HA3 0.364 4.324 3.960 0.000 0.000 0.326 177 G C -1.764 172.945 174.900 -0.319 0.000 1.127 177 G CA -0.441 44.143 45.100 -0.860 0.000 0.885 177 G HN 0.510 nan 8.290 nan 0.000 0.477 178 Y N 0.792 120.976 120.300 -0.193 0.000 2.402 178 Y HA 0.340 4.890 4.550 0.000 0.000 0.325 178 Y C 0.459 176.379 175.900 0.034 0.000 1.009 178 Y CA -0.502 57.571 58.100 -0.046 0.000 1.278 178 Y CB 0.919 39.355 38.460 -0.038 0.000 1.105 178 Y HN 0.879 nan 8.280 nan 0.000 0.476 179 E N 2.518 122.652 120.200 -0.109 0.000 2.252 179 E HA -0.215 4.136 4.350 0.000 0.000 0.218 179 E C -0.649 176.033 176.600 0.135 0.000 1.253 179 E CA 1.125 57.520 56.400 -0.007 0.000 0.705 179 E CB -0.999 28.684 29.700 -0.029 0.000 1.172 179 E HN 0.603 nan 8.360 nan 0.000 0.369 180 S N -2.129 113.716 115.700 0.242 0.000 2.705 180 S HA 0.802 5.272 4.470 0.000 0.000 0.280 180 S C -0.273 174.572 174.600 0.409 0.000 1.174 180 S CA -0.763 57.623 58.200 0.311 0.000 0.823 180 S CB 2.449 65.874 63.200 0.375 0.000 1.162 180 S HN 0.047 nan 8.310 nan 0.000 0.487 181 S N -1.162 114.625 115.700 0.145 0.000 2.751 181 S HA 1.054 5.524 4.470 0.000 0.000 0.310 181 S C 0.253 174.302 174.600 -0.918 0.000 1.128 181 S CA -0.197 57.815 58.200 -0.314 0.000 0.931 181 S CB 1.172 64.240 63.200 -0.219 0.000 1.177 181 S HN 1.839 nan 8.310 nan 0.000 0.530 182 G N 0.108 108.008 108.800 -1.500 0.000 2.339 182 G HA2 0.421 4.381 3.960 0.000 0.000 0.275 182 G HA3 0.421 4.381 3.960 0.000 0.000 0.275 182 G C -1.325 172.578 174.900 -1.662 0.000 1.323 182 G CA -0.040 44.107 45.100 -1.588 0.000 0.927 182 G HN 0.937 nan 8.290 nan 0.000 0.486 183 S N -1.576 113.443 115.700 -1.136 0.000 2.547 183 S HA 0.817 5.287 4.470 0.000 0.000 0.270 183 S C -1.275 173.372 174.600 0.078 0.000 1.150 183 S CA 0.565 58.566 58.200 -0.332 0.000 0.850 183 S CB 1.595 64.655 63.200 -0.234 0.000 1.118 183 S HN 2.027 nan 8.310 nan 0.000 0.461 184 S N 1.719 117.587 115.700 0.280 0.000 2.584 184 S HA 0.634 5.104 4.470 0.000 0.000 0.280 184 S C -1.762 172.886 174.600 0.080 0.000 1.162 184 S CA -0.344 58.032 58.200 0.294 0.000 0.951 184 S CB 1.491 65.044 63.200 0.589 0.000 1.108 184 S HN 0.658 nan 8.310 nan 0.000 0.464 185 T N 5.829 120.377 114.554 -0.009 0.000 2.963 185 T HA 0.470 4.820 4.350 0.000 0.000 0.328 185 T C -0.732 173.866 174.700 -0.172 0.000 1.048 185 T CA -0.460 61.542 62.100 -0.164 0.000 1.033 185 T CB 0.221 69.029 68.868 -0.100 0.000 1.010 185 T HN 0.512 nan 8.240 nan 0.000 0.469 186 I N 2.648 122.973 120.570 -0.409 0.000 2.562 186 I HA 0.503 4.674 4.170 0.000 0.000 0.301 186 I C 0.200 176.224 176.117 -0.155 0.000 1.003 186 I CA -0.656 60.527 61.300 -0.194 0.000 1.127 186 I CB 2.032 39.963 38.000 -0.116 0.000 1.304 186 I HN 0.454 nan 8.210 nan 0.000 0.446 187 T N 4.941 119.513 114.554 0.030 0.000 2.930 187 T HA 0.389 4.739 4.350 0.000 0.000 0.313 187 T C -0.143 174.610 174.700 0.087 0.000 1.019 187 T CA -0.457 61.654 62.100 0.019 0.000 1.004 187 T CB 1.496 70.358 68.868 -0.010 0.000 0.987 187 T HN 0.459 nan 8.240 nan 0.000 0.456 188 V N 1.555 121.490 119.914 0.035 0.000 2.997 188 V HA 0.970 5.090 4.120 0.000 0.000 0.311 188 V C 0.115 176.220 176.094 0.019 0.000 1.066 188 V CA -0.330 62.016 62.300 0.078 0.000 1.039 188 V CB 1.764 33.606 31.823 0.031 0.000 1.081 188 V HN 0.798 nan 8.190 nan 0.000 0.467 189 S N 0.000 115.839 115.700 0.232 0.000 2.498 189 S HA 0.000 4.470 4.470 0.000 0.000 0.327 189 S CA 0.000 58.403 58.200 0.338 0.000 1.107 189 S CB 0.000 63.340 63.200 0.233 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517