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 1bbs_1_A DATA FIRST_RESID -1 DATA SEQUENCE TXTSSVILTN YMDTQYYGEI GIGTPPQTFK VVFDTGSSNV WVPSSKcLYT DATA SEQUENCE AcVYHKLFDA SDSSSYKHNG TELTLRYSTG TVSGFLSQDI ITVGGITVTX DATA SEQUENCE QMFGEVTEMP ALPFMLAEFD GVVGMGFIEQ AIGRVTPIFD NIISQGVLKE DATA SEQUENCE DVFSFYYNRD SELGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRXLFDYVVK DATA SEQUENCE cNEGPTLPDI SFHLGGKEYT LTSADYVFQE KKLcTLAIHA MDIPPPTGPT DATA SEQUENCE WALGATFIRK FYTEFDRRNN RIGFALAR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.727 174.700 0.045 0.000 1.109 -1 T CA 0.000 62.119 62.100 0.032 0.000 1.349 -1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 S N 2.098 117.829 115.700 0.051 0.000 2.521 2 S HA 0.842 5.312 4.470 0.000 0.000 0.295 2 S C -0.445 174.160 174.600 0.010 0.000 1.098 2 S CA -0.830 57.386 58.200 0.028 0.000 0.999 2 S CB 1.724 64.936 63.200 0.019 0.000 1.034 2 S HN 0.874 nan 8.310 nan 0.000 0.483 3 S N 1.232 116.931 115.700 -0.002 0.000 2.536 3 S HA 0.799 5.269 4.470 0.000 0.000 0.298 3 S C -0.871 173.692 174.600 -0.061 0.000 1.083 3 S CA -0.726 57.453 58.200 -0.034 0.000 0.995 3 S CB 1.231 64.435 63.200 0.007 0.000 1.058 3 S HN 0.401 nan 8.310 nan 0.000 0.488 4 V N 3.500 123.331 119.914 -0.139 0.000 2.384 4 V HA 0.428 4.548 4.120 0.000 0.000 0.287 4 V C -0.063 175.961 176.094 -0.118 0.000 1.020 4 V CA -0.795 61.416 62.300 -0.148 0.000 0.850 4 V CB 1.048 32.677 31.823 -0.323 0.000 0.987 4 V HN 0.884 nan 8.190 nan 0.000 0.436 5 I N 5.714 126.264 120.570 -0.032 0.000 2.441 5 I HA 0.314 4.484 4.170 0.000 0.000 0.287 5 I C -0.099 176.029 176.117 0.017 0.000 1.049 5 I CA -0.051 61.252 61.300 0.004 0.000 1.381 5 I CB 1.026 39.045 38.000 0.032 0.000 1.409 5 I HN 0.411 nan 8.210 nan 0.000 0.523 6 L N 5.294 126.531 121.223 0.024 0.000 2.358 6 L HA 0.521 4.861 4.340 0.000 0.000 0.268 6 L C 0.068 176.905 176.870 -0.055 0.000 1.032 6 L CA -0.659 54.192 54.840 0.018 0.000 0.805 6 L CB 1.634 43.746 42.059 0.088 0.000 1.253 6 L HN 0.480 nan 8.230 nan 0.000 0.452 7 T N 0.738 115.152 114.554 -0.232 0.000 2.794 7 T HA 0.230 4.580 4.350 0.000 0.000 0.280 7 T C -0.460 173.917 174.700 -0.539 0.000 0.987 7 T CA -0.472 61.398 62.100 -0.383 0.000 0.993 7 T CB 1.028 69.583 68.868 -0.522 0.000 0.939 7 T HN 0.547 nan 8.240 nan 0.000 0.449 8 N N 1.895 120.351 118.700 -0.407 0.000 2.444 8 N HA 0.333 5.073 4.740 0.000 0.000 0.262 8 N C -1.528 173.777 175.510 -0.341 0.000 0.974 8 N CA -0.593 52.094 53.050 -0.606 0.000 0.933 8 N CB 0.684 38.856 38.487 -0.524 0.000 1.137 8 N HN 0.599 nan 8.380 nan 0.000 0.498 9 Y N 6.831 126.873 120.300 -0.430 0.000 2.587 9 Y HA 0.206 4.756 4.550 0.000 0.000 0.328 9 Y C 0.196 175.983 175.900 -0.189 0.000 0.980 9 Y CA -0.760 57.234 58.100 -0.175 0.000 1.272 9 Y CB 0.188 38.675 38.460 0.046 0.000 1.094 9 Y HN 0.666 nan 8.280 nan 0.000 0.503 10 M N 2.732 121.970 119.600 -0.604 0.000 2.302 10 M HA -0.318 4.162 4.480 0.000 0.000 0.200 10 M C -0.384 175.703 176.300 -0.355 0.000 0.366 10 M CA 1.348 56.328 55.300 -0.534 0.000 0.440 10 M CB -2.122 30.072 32.600 -0.677 0.000 1.475 10 M HN 0.632 nan 8.290 nan 0.000 0.905 11 D N -0.879 119.334 120.400 -0.312 0.000 2.955 11 D HA -0.181 4.459 4.640 0.000 0.000 0.226 11 D C 1.080 177.361 176.300 -0.032 0.000 1.178 11 D CA 2.150 56.070 54.000 -0.133 0.000 0.808 11 D CB -1.146 39.733 40.800 0.132 0.000 1.099 11 D HN 0.988 nan 8.370 nan 0.000 0.421 12 T N -4.915 109.557 114.554 -0.137 0.000 3.041 12 T HA 0.236 4.586 4.350 0.000 0.000 0.276 12 T C 0.459 175.161 174.700 0.005 0.000 0.948 12 T CA -0.289 61.773 62.100 -0.064 0.000 0.885 12 T CB 0.794 69.611 68.868 -0.084 0.000 1.175 12 T HN 0.101 nan 8.240 nan 0.000 0.529 13 Q N 0.470 120.267 119.800 -0.005 0.000 2.269 13 Q HA 0.447 4.787 4.340 0.000 0.000 0.263 13 Q C -2.100 173.801 176.000 -0.165 0.000 0.983 13 Q CA -0.617 55.260 55.803 0.122 0.000 0.777 13 Q CB 2.154 31.169 28.738 0.462 0.000 1.273 13 Q HN 0.429 nan 8.270 nan 0.000 0.440 14 Y N 2.598 122.783 120.300 -0.191 0.000 2.388 14 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 14 Y C -0.890 174.901 175.900 -0.182 0.000 0.963 14 Y CA -0.911 56.975 58.100 -0.356 0.000 1.240 14 Y CB 0.810 38.890 38.460 -0.634 0.000 1.118 14 Y HN 0.450 nan 8.280 nan 0.000 0.484 15 Y N 0.145 120.486 120.300 0.069 0.000 2.477 15 Y HA 0.971 5.521 4.550 0.000 0.000 0.347 15 Y C 0.020 176.015 175.900 0.158 0.000 0.981 15 Y CA -1.816 56.324 58.100 0.065 0.000 1.033 15 Y CB 1.191 39.656 38.460 0.008 0.000 1.245 15 Y HN 0.573 nan 8.280 nan 0.000 0.455 16 G N 0.680 109.741 108.800 0.435 0.000 2.971 16 G HA2 0.601 4.561 3.960 0.000 0.000 0.235 16 G HA3 0.601 4.561 3.960 0.000 0.000 0.235 16 G C -1.552 173.557 174.900 0.349 0.000 1.351 16 G CA -1.071 44.267 45.100 0.397 0.000 1.039 16 G HN 0.683 nan 8.290 nan 0.000 0.563 17 E N -0.847 119.518 120.200 0.276 0.000 2.256 17 E HA 0.509 4.859 4.350 0.000 0.000 0.268 17 E C -0.657 176.050 176.600 0.179 0.000 0.877 17 E CA -0.566 55.950 56.400 0.193 0.000 0.757 17 E CB 2.098 31.879 29.700 0.135 0.000 1.183 17 E HN 0.552 nan 8.360 nan 0.000 0.418 18 I N -0.599 120.056 120.570 0.143 0.000 2.846 18 I HA 0.872 5.042 4.170 0.000 0.000 0.307 18 I C -0.111 176.069 176.117 0.104 0.000 1.053 18 I CA -1.033 60.336 61.300 0.116 0.000 1.050 18 I CB 2.246 40.289 38.000 0.072 0.000 1.239 18 I HN 0.502 nan 8.210 nan 0.000 0.439 19 G N 4.511 113.358 108.800 0.078 0.000 2.461 19 G HA2 0.718 4.678 3.960 0.000 0.000 0.323 19 G HA3 0.718 4.678 3.960 0.000 0.000 0.323 19 G C -0.917 174.037 174.900 0.089 0.000 1.229 19 G CA -0.752 44.399 45.100 0.086 0.000 0.941 19 G HN 0.613 nan 8.290 nan 0.000 0.477 20 I N 1.823 122.498 120.570 0.176 0.000 2.406 20 I HA 0.726 4.896 4.170 0.000 0.000 0.290 20 I C 0.734 177.038 176.117 0.313 0.000 0.999 20 I CA -0.402 60.996 61.300 0.164 0.000 1.124 20 I CB 1.425 39.467 38.000 0.070 0.000 1.289 20 I HN 0.973 nan 8.210 nan 0.000 0.441 21 G N 4.386 113.341 108.800 0.259 0.000 2.549 21 G HA2 -0.077 3.883 3.960 0.000 0.000 0.404 21 G HA3 -0.077 3.883 3.960 0.000 0.000 0.404 21 G C -0.642 174.349 174.900 0.151 0.000 1.292 21 G CA -0.845 44.419 45.100 0.273 0.000 0.935 21 G HN 0.638 nan 8.290 nan 0.000 0.512 22 T N 2.792 117.423 114.554 0.127 0.000 3.355 22 T HA 0.601 4.951 4.350 0.000 0.000 0.324 22 T C -2.754 171.977 174.700 0.051 0.000 0.932 22 T CA -0.253 61.895 62.100 0.079 0.000 1.032 22 T CB 2.446 71.367 68.868 0.088 0.000 1.027 22 T HN 0.613 nan 8.240 nan 0.000 0.456 23 P HA 0.263 nan 4.420 nan 0.000 0.270 23 P C -2.649 174.666 177.300 0.023 0.000 1.223 23 P CA -1.522 61.589 63.100 0.018 0.000 0.785 23 P CB -0.458 31.240 31.700 -0.004 0.000 0.923 24 P HA 0.051 nan 4.420 nan 0.000 0.268 24 P C -0.653 176.647 177.300 -0.001 0.000 1.204 24 P CA 0.398 63.523 63.100 0.042 0.000 0.768 24 P CB 0.489 32.208 31.700 0.031 0.000 0.842 25 Q N 1.200 121.014 119.800 0.024 0.000 2.372 25 Q HA 0.253 4.593 4.340 0.000 0.000 0.259 25 Q C -0.163 175.709 176.000 -0.214 0.000 0.993 25 Q CA -0.353 55.387 55.803 -0.105 0.000 0.854 25 Q CB 1.088 29.807 28.738 -0.031 0.000 1.231 25 Q HN 0.355 nan 8.270 nan 0.000 0.462 26 T N 3.179 117.529 114.554 -0.339 0.000 2.870 26 T HA 0.333 4.683 4.350 0.000 0.000 0.300 26 T C -0.806 173.536 174.700 -0.596 0.000 0.989 26 T CA 0.485 62.409 62.100 -0.294 0.000 1.139 26 T CB 0.082 68.853 68.868 -0.161 0.000 0.920 26 T HN 0.224 nan 8.240 nan 0.000 0.537 27 F N 1.734 121.683 119.950 -0.002 0.000 2.578 27 F HA 0.432 4.959 4.527 -0.000 0.000 0.311 27 F C 0.355 176.143 175.800 -0.020 0.000 1.094 27 F CA -1.157 56.831 58.000 -0.020 0.000 0.923 27 F CB 1.873 40.841 39.000 -0.053 0.000 1.230 27 F HN 0.243 nan 8.300 nan 0.000 0.450 28 K N 2.668 123.171 120.400 0.172 0.000 2.258 28 K HA 0.656 4.976 4.320 0.000 0.000 0.284 28 K C -0.887 175.753 176.600 0.066 0.000 1.051 28 K CA -0.449 55.906 56.287 0.114 0.000 0.923 28 K CB 1.164 33.653 32.500 -0.018 0.000 1.046 28 K HN 0.492 nan 8.250 nan 0.000 0.474 29 V N -0.348 119.576 119.914 0.016 0.000 3.160 29 V HA 0.571 4.691 4.120 0.000 0.000 0.310 29 V C -0.764 175.141 176.094 -0.315 0.000 1.181 29 V CA -1.084 61.076 62.300 -0.234 0.000 1.047 29 V CB 1.953 33.488 31.823 -0.480 0.000 1.068 29 V HN 0.295 nan 8.190 nan 0.000 0.441 30 V N 1.756 121.340 119.914 -0.549 0.000 2.394 30 V HA 0.491 4.611 4.120 0.000 0.000 0.282 30 V C -0.719 175.128 176.094 -0.412 0.000 1.031 30 V CA -0.071 61.953 62.300 -0.460 0.000 0.881 30 V CB 1.033 32.391 31.823 -0.775 0.000 0.982 30 V HN 0.710 nan 8.190 nan 0.000 0.451 31 F N 2.683 122.620 119.950 -0.021 0.000 2.335 31 F HA 0.315 4.842 4.527 -0.000 0.000 0.365 31 F C 0.584 176.399 175.800 0.024 0.000 1.122 31 F CA -0.599 57.413 58.000 0.021 0.000 1.151 31 F CB 0.667 39.733 39.000 0.110 0.000 1.282 31 F HN 0.438 nan 8.300 nan 0.000 0.513 32 D N 2.329 122.736 120.400 0.011 0.000 2.402 32 D HA 0.049 4.689 4.640 0.000 0.000 0.235 32 D C 1.158 177.411 176.300 -0.078 0.000 1.226 32 D CA 0.005 53.970 54.000 -0.059 0.000 0.918 32 D CB 0.678 41.438 40.800 -0.067 0.000 1.043 32 D HN 0.552 nan 8.370 nan 0.000 0.506 33 T N -0.176 114.263 114.554 -0.191 0.000 3.194 33 T HA 0.141 4.491 4.350 0.000 0.000 0.251 33 T C 1.572 176.319 174.700 0.079 0.000 1.132 33 T CA 0.045 62.039 62.100 -0.177 0.000 1.028 33 T CB 0.368 68.878 68.868 -0.596 0.000 0.976 33 T HN 0.279 nan 8.240 nan 0.000 0.535 34 G N 1.080 109.928 108.800 0.080 0.000 2.796 34 G HA2 0.322 4.282 3.960 0.000 0.000 0.210 34 G HA3 0.322 4.282 3.960 0.000 0.000 0.210 34 G C 0.684 175.697 174.900 0.189 0.000 1.146 34 G CA 0.279 45.469 45.100 0.151 0.000 0.779 34 G HN 0.704 nan 8.290 nan 0.000 0.535 35 S N -1.452 114.359 115.700 0.185 0.000 2.823 35 S HA 0.715 5.185 4.470 0.000 0.000 0.316 35 S C 0.299 174.996 174.600 0.161 0.000 1.116 35 S CA 0.201 58.532 58.200 0.219 0.000 0.911 35 S CB 1.979 65.405 63.200 0.377 0.000 1.276 35 S HN -0.050 nan 8.310 nan 0.000 0.565 36 S N -0.190 115.600 115.700 0.150 0.000 2.800 36 S HA 0.344 4.814 4.470 0.000 0.000 0.266 36 S C -0.468 174.193 174.600 0.101 0.000 1.029 36 S CA -0.443 57.822 58.200 0.109 0.000 1.302 36 S CB -0.262 63.000 63.200 0.104 0.000 1.212 36 S HN 0.695 nan 8.310 nan 0.000 0.683 37 N N 0.891 119.672 118.700 0.134 0.000 2.482 37 N HA 0.593 5.333 4.740 0.000 0.000 0.279 37 N C -1.000 174.598 175.510 0.147 0.000 1.182 37 N CA -0.370 52.760 53.050 0.132 0.000 0.969 37 N CB 1.110 39.680 38.487 0.139 0.000 1.201 37 N HN -0.093 nan 8.380 nan 0.000 0.523 38 V N 1.989 121.978 119.914 0.125 0.000 2.448 38 V HA 0.565 4.685 4.120 0.000 0.000 0.295 38 V C -0.835 175.345 176.094 0.144 0.000 1.025 38 V CA -0.608 61.721 62.300 0.049 0.000 0.859 38 V CB 0.543 32.372 31.823 0.010 0.000 0.988 38 V HN 0.657 nan 8.190 nan 0.000 0.431 39 W N 5.401 126.656 121.300 -0.075 0.000 3.083 39 W HA 0.899 5.559 4.660 0.000 0.000 0.333 39 W C -1.707 174.690 176.519 -0.204 0.000 1.217 39 W CA -1.168 56.116 57.345 -0.103 0.000 1.170 39 W CB 1.467 30.862 29.460 -0.108 0.000 1.437 39 W HN 0.528 nan 8.180 nan 0.000 0.557 40 V N -1.769 118.170 119.914 0.042 0.000 3.087 40 V HA 0.651 4.771 4.120 0.000 0.000 0.306 40 V C -2.763 173.331 176.094 -0.001 0.000 1.187 40 V CA -2.691 59.435 62.300 -0.289 0.000 0.999 40 V CB 1.794 33.114 31.823 -0.838 0.000 1.049 40 V HN 0.379 nan 8.190 nan 0.000 0.431 41 P HA 0.327 nan 4.420 nan 0.000 0.272 41 P C -0.465 176.871 177.300 0.060 0.000 1.240 41 P CA 0.221 63.357 63.100 0.060 0.000 0.791 41 P CB 1.112 32.872 31.700 0.100 0.000 0.978 42 S N -0.659 115.075 115.700 0.057 0.000 2.568 42 S HA 0.307 4.777 4.470 0.000 0.000 0.293 42 S C 1.249 175.930 174.600 0.135 0.000 1.089 42 S CA -0.175 58.101 58.200 0.126 0.000 0.945 42 S CB 0.875 64.098 63.200 0.039 0.000 1.077 42 S HN 0.322 nan 8.310 nan 0.000 0.485 43 S N 2.950 118.745 115.700 0.158 0.000 2.402 43 S HA -0.162 4.308 4.470 0.000 0.000 0.233 43 S C 1.210 175.879 174.600 0.114 0.000 1.030 43 S CA 1.290 59.560 58.200 0.117 0.000 1.003 43 S CB -0.705 62.548 63.200 0.087 0.000 0.813 43 S HN 0.837 nan 8.310 nan 0.000 0.477 44 K N 0.481 120.970 120.400 0.148 0.000 2.589 44 K HA 0.190 4.510 4.320 0.000 0.000 0.192 44 K C 0.945 177.622 176.600 0.129 0.000 1.029 44 K CA -0.057 56.318 56.287 0.148 0.000 1.031 44 K CB -0.493 32.136 32.500 0.215 0.000 0.821 44 K HN 0.467 nan 8.250 nan 0.000 0.502 45 c N -0.324 118.341 118.600 0.108 0.000 2.574 45 c HA 0.174 4.744 4.570 0.000 0.000 0.335 45 c C 1.894 176.069 174.090 0.141 0.000 1.493 45 c CA -0.405 55.977 56.329 0.089 0.000 2.217 45 c CB -0.428 42.106 42.510 0.039 0.000 2.056 45 c HN 0.740 nan 8.230 nan 0.000 0.607 46 L N -0.848 120.407 121.223 0.053 0.000 5.419 46 L HA -0.270 4.070 4.340 0.000 0.000 0.453 46 L C -0.186 176.642 176.870 -0.068 0.000 0.980 46 L CA 1.467 56.282 54.840 -0.040 0.000 0.996 46 L CB -1.287 40.695 42.059 -0.129 0.000 1.447 46 L HN 0.770 nan 8.230 nan 0.000 0.730 47 Y N 1.036 121.371 120.300 0.058 0.000 2.640 47 Y HA 0.027 4.577 4.550 -0.000 0.000 0.355 47 Y C 1.851 177.815 175.900 0.106 0.000 1.088 47 Y CA 0.706 58.847 58.100 0.068 0.000 1.443 47 Y CB 0.523 39.016 38.460 0.054 0.000 1.224 47 Y HN -0.015 nan 8.280 nan 0.000 0.516 48 T N 1.348 116.040 114.554 0.230 0.000 2.869 48 T HA -0.269 4.081 4.350 0.000 0.000 0.270 48 T C 2.090 177.001 174.700 0.352 0.000 1.082 48 T CA 1.365 63.621 62.100 0.261 0.000 1.123 48 T CB -0.009 68.969 68.868 0.184 0.000 0.856 48 T HN 0.760 nan 8.240 nan 0.000 0.499 49 A N 0.486 123.492 122.820 0.309 0.000 1.930 49 A HA -0.099 4.221 4.320 0.000 0.000 0.217 49 A C 2.559 180.382 177.584 0.398 0.000 1.175 49 A CA 1.188 53.429 52.037 0.340 0.000 0.627 49 A CB -1.115 18.019 19.000 0.223 0.000 0.815 49 A HN 0.636 nan 8.150 nan 0.000 0.443 50 c N -0.960 117.807 118.600 0.278 0.000 2.472 50 c HA 0.063 4.633 4.570 0.000 0.000 0.278 50 c C 2.413 176.621 174.090 0.196 0.000 1.447 50 c CA 0.845 57.304 56.329 0.217 0.000 1.773 50 c CB -1.074 41.533 42.510 0.161 0.000 1.793 50 c HN 0.464 nan 8.230 nan 0.000 0.544 51 V N -1.783 118.257 119.914 0.211 0.000 3.174 51 V HA -0.026 4.094 4.120 0.000 0.000 0.254 51 V C 1.410 177.447 176.094 -0.095 0.000 1.120 51 V CA 1.267 63.602 62.300 0.059 0.000 1.114 51 V CB -0.664 31.193 31.823 0.057 0.000 0.756 51 V HN 0.508 nan 8.190 nan 0.000 0.467 52 Y N -1.131 119.197 120.300 0.047 0.000 2.449 52 Y HA 0.322 4.872 4.550 0.000 0.000 0.254 52 Y C 1.029 176.693 175.900 -0.392 0.000 1.140 52 Y CA -0.308 57.715 58.100 -0.129 0.000 1.272 52 Y CB 0.156 38.538 38.460 -0.130 0.000 1.114 52 Y HN 0.366 nan 8.280 nan 0.000 0.525 53 H N -1.070 118.063 119.070 0.106 0.000 2.771 53 H HA 0.351 4.907 4.556 0.000 0.000 0.367 53 H C -0.527 174.853 175.328 0.087 0.000 1.172 53 H CA -1.461 54.630 56.048 0.072 0.000 1.186 53 H CB 1.100 30.905 29.762 0.071 0.000 1.790 53 H HN -0.223 nan 8.280 nan 0.000 0.556 54 K N 1.630 122.178 120.400 0.248 0.000 2.322 54 K HA 0.304 4.624 4.320 0.000 0.000 0.283 54 K C -1.160 175.729 176.600 0.481 0.000 1.042 54 K CA -0.199 56.233 56.287 0.241 0.000 0.958 54 K CB 0.238 32.778 32.500 0.068 0.000 0.984 54 K HN 0.413 nan 8.250 nan 0.000 0.473 55 L N 4.402 125.834 121.223 0.348 0.000 2.331 55 L HA 0.461 4.801 4.340 0.000 0.000 0.275 55 L C -0.275 176.891 176.870 0.493 0.000 1.022 55 L CA -1.192 53.867 54.840 0.365 0.000 0.812 55 L CB 0.947 43.125 42.059 0.199 0.000 1.257 55 L HN 0.582 nan 8.230 nan 0.000 0.435 56 F N 1.692 121.832 119.950 0.316 0.000 2.424 56 F HA 0.242 4.769 4.527 -0.000 0.000 0.356 56 F C 0.071 175.975 175.800 0.173 0.000 1.110 56 F CA -0.245 57.950 58.000 0.325 0.000 1.161 56 F CB 0.615 39.701 39.000 0.143 0.000 1.115 56 F HN 0.376 nan 8.300 nan 0.000 0.507 57 D N 4.885 124.924 120.400 -0.601 0.000 2.373 57 D HA 0.348 4.988 4.640 0.000 0.000 0.227 57 D C 0.510 176.439 176.300 -0.619 0.000 1.091 57 D CA 0.017 53.779 54.000 -0.397 0.000 0.840 57 D CB 1.821 42.462 40.800 -0.264 0.000 1.060 57 D HN 0.697 nan 8.370 nan 0.000 0.502 58 A N 2.395 125.063 122.820 -0.253 0.000 2.169 58 A HA -0.039 4.281 4.320 0.000 0.000 0.212 58 A C 1.758 179.143 177.584 -0.331 0.000 1.153 58 A CA 0.595 52.423 52.037 -0.348 0.000 0.756 58 A CB -0.026 18.283 19.000 -1.152 0.000 0.813 58 A HN 0.490 nan 8.150 nan 0.000 0.471 59 S N -0.069 115.500 115.700 -0.218 0.000 2.522 59 S HA -0.020 4.450 4.470 0.000 0.000 0.227 59 S C 0.498 175.045 174.600 -0.090 0.000 0.986 59 S CA 0.781 58.912 58.200 -0.115 0.000 0.929 59 S CB -0.043 63.113 63.200 -0.072 0.000 0.769 59 S HN 0.465 nan 8.310 nan 0.000 0.529 60 D N 1.270 121.586 120.400 -0.139 0.000 2.402 60 D HA 0.251 4.891 4.640 0.000 0.000 0.216 60 D C -0.163 176.088 176.300 -0.083 0.000 1.128 60 D CA 0.169 54.102 54.000 -0.110 0.000 0.833 60 D CB 0.666 41.381 40.800 -0.142 0.000 0.971 60 D HN 0.311 nan 8.370 nan 0.000 0.503 61 S N -0.268 115.404 115.700 -0.048 0.000 2.561 61 S HA 0.297 4.767 4.470 0.000 0.000 0.303 61 S C 0.896 175.586 174.600 0.150 0.000 1.110 61 S CA -0.577 57.666 58.200 0.071 0.000 1.034 61 S CB 1.192 64.496 63.200 0.174 0.000 1.010 61 S HN -0.005 nan 8.310 nan 0.000 0.482 62 S N 2.837 118.617 115.700 0.133 0.000 2.575 62 S HA 0.068 4.538 4.470 0.000 0.000 0.215 62 S C 0.962 175.665 174.600 0.171 0.000 0.966 62 S CA 0.288 58.572 58.200 0.139 0.000 0.911 62 S CB -0.150 63.104 63.200 0.090 0.000 0.780 62 S HN 0.654 nan 8.310 nan 0.000 0.514 63 S N -0.110 115.716 115.700 0.210 0.000 2.540 63 S HA 0.221 4.691 4.470 0.000 0.000 0.218 63 S C 0.088 174.822 174.600 0.224 0.000 0.977 63 S CA -0.670 57.640 58.200 0.182 0.000 0.918 63 S CB -0.666 62.628 63.200 0.156 0.000 0.806 63 S HN 0.626 nan 8.310 nan 0.000 0.496 64 Y N 4.421 124.830 120.300 0.183 0.000 2.650 64 Y HA 0.244 4.794 4.550 0.000 0.000 0.331 64 Y C -0.144 175.854 175.900 0.164 0.000 1.165 64 Y CA -0.103 58.129 58.100 0.220 0.000 1.473 64 Y CB 0.257 38.900 38.460 0.305 0.000 1.224 64 Y HN -0.033 nan 8.280 nan 0.000 0.533 65 K N 6.309 126.310 120.400 -0.666 0.000 2.324 65 K HA 0.173 4.493 4.320 0.000 0.000 0.253 65 K C -0.473 175.645 176.600 -0.803 0.000 0.932 65 K CA -0.979 54.989 56.287 -0.532 0.000 0.799 65 K CB 1.537 33.917 32.500 -0.200 0.000 1.154 65 K HN 0.767 nan 8.250 nan 0.000 0.425 66 H N 2.573 121.327 119.070 -0.526 0.000 2.935 66 H HA 0.002 4.558 4.556 0.000 0.000 0.376 66 H C -0.465 174.767 175.328 -0.160 0.000 1.307 66 H CA 1.469 57.394 56.048 -0.205 0.000 1.442 66 H CB 0.782 30.539 29.762 -0.009 0.000 1.427 66 H HN 0.611 nan 8.280 nan 0.000 0.615 67 N N 0.174 118.696 118.700 -0.297 0.000 4.937 67 N HA -0.006 4.734 4.740 0.000 0.000 0.165 67 N C 0.030 175.416 175.510 -0.206 0.000 1.017 67 N CA 0.355 53.326 53.050 -0.132 0.000 1.167 67 N CB 0.615 39.024 38.487 -0.129 0.000 1.558 67 N HN 0.765 nan 8.380 nan 0.000 0.908 68 G N 0.490 109.257 108.800 -0.054 0.000 2.510 68 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 68 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 68 G C -0.080 174.821 174.900 0.003 0.000 1.151 68 G CA 0.555 45.614 45.100 -0.068 0.000 0.817 68 G HN 0.630 nan 8.290 nan 0.000 0.534 69 T N 2.171 116.728 114.554 0.005 0.000 2.216 69 T HA -0.113 4.237 4.350 0.000 0.000 0.176 69 T C 0.172 174.888 174.700 0.027 0.000 1.068 69 T CA 0.619 62.723 62.100 0.005 0.000 1.433 69 T CB 0.058 68.918 68.868 -0.013 0.000 0.984 69 T HN 0.445 nan 8.240 nan 0.000 0.431 70 E N 1.758 121.969 120.200 0.017 0.000 2.390 70 E HA 0.428 4.778 4.350 0.000 0.000 0.261 70 E C 0.016 176.603 176.600 -0.023 0.000 1.076 70 E CA -0.338 56.073 56.400 0.020 0.000 0.905 70 E CB 0.615 30.318 29.700 0.004 0.000 0.984 70 E HN 0.482 nan 8.360 nan 0.000 0.427 71 L N 1.619 122.812 121.223 -0.050 0.000 2.431 71 L HA 0.337 4.677 4.340 0.000 0.000 0.266 71 L C -0.865 175.923 176.870 -0.137 0.000 0.978 71 L CA -0.407 54.374 54.840 -0.099 0.000 0.822 71 L CB 2.511 44.491 42.059 -0.133 0.000 1.310 71 L HN 0.489 nan 8.230 nan 0.000 0.409 72 T N 4.287 118.754 114.554 -0.144 0.000 3.064 72 T HA 0.452 4.802 4.350 0.000 0.000 0.367 72 T C -0.339 174.227 174.700 -0.225 0.000 1.202 72 T CA -0.337 61.658 62.100 -0.175 0.000 1.133 72 T CB 0.289 69.082 68.868 -0.126 0.000 1.074 72 T HN 0.235 nan 8.240 nan 0.000 0.519 73 L N 2.797 123.823 121.223 -0.328 0.000 2.319 73 L HA 0.634 4.974 4.340 0.000 0.000 0.280 73 L C 1.099 177.642 176.870 -0.546 0.000 1.099 73 L CA -0.561 54.008 54.840 -0.450 0.000 0.828 73 L CB 0.252 41.985 42.059 -0.542 0.000 1.150 73 L HN 0.537 nan 8.230 nan 0.000 0.442 74 R N 3.690 123.921 120.500 -0.447 0.000 2.346 74 R HA 0.410 4.750 4.340 0.000 0.000 0.309 74 R C -0.929 175.196 176.300 -0.291 0.000 1.119 74 R CA -0.563 55.350 56.100 -0.311 0.000 1.112 74 R CB -0.428 29.783 30.300 -0.147 0.000 1.132 74 R HN 0.421 nan 8.270 nan 0.000 0.538 75 Y N 0.079 120.420 120.300 0.068 0.000 2.258 75 Y HA 0.145 4.695 4.550 0.000 0.000 0.345 75 Y C 2.116 178.049 175.900 0.055 0.000 1.303 75 Y CA 0.421 58.574 58.100 0.088 0.000 1.537 75 Y CB 1.206 39.755 38.460 0.148 0.000 1.383 75 Y HN 0.575 nan 8.280 nan 0.000 0.606 76 S N -2.210 113.629 115.700 0.232 0.000 2.496 76 S HA -0.087 4.383 4.470 0.000 0.000 0.224 76 S C 1.282 175.932 174.600 0.084 0.000 0.996 76 S CA 0.941 59.213 58.200 0.120 0.000 0.927 76 S CB -0.789 62.470 63.200 0.098 0.000 0.774 76 S HN 0.820 nan 8.310 nan 0.000 0.524 77 T N -2.299 112.318 114.554 0.104 0.000 3.034 77 T HA 0.539 4.889 4.350 0.000 0.000 0.248 77 T C 0.867 175.562 174.700 -0.009 0.000 1.040 77 T CA 0.348 62.457 62.100 0.015 0.000 1.107 77 T CB 0.180 69.034 68.868 -0.022 0.000 0.932 77 T HN 0.544 nan 8.240 nan 0.000 0.474 78 G N -0.215 108.650 108.800 0.107 0.000 2.708 78 G HA2 0.582 4.542 3.960 0.000 0.000 0.289 78 G HA3 0.582 4.542 3.960 0.000 0.000 0.289 78 G C -1.622 173.448 174.900 0.285 0.000 1.416 78 G CA -0.620 44.533 45.100 0.090 0.000 0.829 78 G HN 0.137 nan 8.290 nan 0.000 0.480 79 T N -0.430 114.282 114.554 0.262 0.000 2.900 79 T HA 0.719 5.069 4.350 0.000 0.000 0.295 79 T C -0.555 174.186 174.700 0.068 0.000 1.044 79 T CA -0.337 61.833 62.100 0.116 0.000 0.995 79 T CB 1.673 70.549 68.868 0.013 0.000 1.072 79 T HN 1.487 nan 8.240 nan 0.000 0.473 80 V N -0.712 119.089 119.914 -0.188 0.000 3.049 80 V HA 0.993 5.113 4.120 0.000 0.000 0.309 80 V C -0.808 175.036 176.094 -0.417 0.000 1.148 80 V CA -0.613 61.424 62.300 -0.437 0.000 0.990 80 V CB 2.093 33.359 31.823 -0.927 0.000 1.039 80 V HN 0.818 nan 8.190 nan 0.000 0.430 81 S N 0.578 116.037 115.700 -0.402 0.000 2.564 81 S HA 1.026 5.496 4.470 0.000 0.000 0.274 81 S C -0.080 174.360 174.600 -0.268 0.000 1.124 81 S CA 0.357 58.389 58.200 -0.281 0.000 0.869 81 S CB 1.663 64.757 63.200 -0.176 0.000 1.105 81 S HN 2.154 nan 8.310 nan 0.000 0.472 82 G N 1.506 110.194 108.800 -0.185 0.000 2.393 82 G HA2 0.535 4.495 3.960 0.000 0.000 0.264 82 G HA3 0.535 4.495 3.960 0.000 0.000 0.264 82 G C -1.986 172.907 174.900 -0.011 0.000 1.221 82 G CA -0.239 44.780 45.100 -0.134 0.000 0.912 82 G HN 1.032 nan 8.290 nan 0.000 0.483 83 F N -0.959 118.897 119.950 -0.157 0.000 2.613 83 F HA 0.821 5.349 4.527 0.000 0.000 0.314 83 F C -0.360 175.310 175.800 -0.217 0.000 1.075 83 F CA -1.637 56.266 58.000 -0.163 0.000 0.945 83 F CB 1.159 40.071 39.000 -0.147 0.000 1.310 83 F HN 0.465 nan 8.300 nan 0.000 0.467 84 L N 1.933 123.114 121.223 -0.070 0.000 2.461 84 L HA 0.411 4.751 4.340 0.000 0.000 0.272 84 L C 0.070 176.761 176.870 -0.297 0.000 1.197 84 L CA 0.327 55.037 54.840 -0.217 0.000 0.836 84 L CB 1.371 43.350 42.059 -0.134 0.000 1.105 84 L HN 0.895 nan 8.230 nan 0.000 0.477 85 S N 1.416 116.779 115.700 -0.562 0.000 2.579 85 S HA 0.447 4.917 4.470 0.000 0.000 0.272 85 S C -1.239 172.995 174.600 -0.611 0.000 1.141 85 S CA -0.557 57.255 58.200 -0.647 0.000 0.843 85 S CB 2.532 65.148 63.200 -0.974 0.000 1.122 85 S HN 0.608 nan 8.310 nan 0.000 0.468 86 Q N 1.319 120.869 119.800 -0.416 0.000 2.356 86 Q HA 0.648 4.988 4.340 0.000 0.000 0.270 86 Q C -1.892 174.147 176.000 0.066 0.000 1.058 86 Q CA -0.458 55.264 55.803 -0.134 0.000 0.802 86 Q CB 1.571 30.229 28.738 -0.133 0.000 1.303 86 Q HN 0.656 nan 8.270 nan 0.000 0.444 87 D N 1.530 122.085 120.400 0.259 0.000 2.792 87 D HA 0.288 4.928 4.640 0.000 0.000 0.335 87 D C -1.405 174.991 176.300 0.160 0.000 1.353 87 D CA -0.490 53.671 54.000 0.268 0.000 0.839 87 D CB 1.201 42.268 40.800 0.444 0.000 1.396 87 D HN 0.652 nan 8.370 nan 0.000 0.479 88 I N 0.033 120.681 120.570 0.131 0.000 2.321 88 I HA 0.545 4.715 4.170 0.000 0.000 0.291 88 I C -0.373 175.765 176.117 0.036 0.000 0.998 88 I CA -0.567 60.776 61.300 0.072 0.000 1.227 88 I CB 0.894 38.936 38.000 0.070 0.000 1.368 88 I HN 0.186 nan 8.210 nan 0.000 0.466 89 I N 5.215 125.783 120.570 -0.003 0.000 2.488 89 I HA 0.326 4.496 4.170 0.000 0.000 0.299 89 I C 0.195 176.316 176.117 0.007 0.000 0.984 89 I CA -0.249 61.031 61.300 -0.033 0.000 1.250 89 I CB 1.963 39.913 38.000 -0.082 0.000 1.389 89 I HN 0.627 nan 8.210 nan 0.000 0.488 90 T N 5.184 119.750 114.554 0.021 0.000 2.791 90 T HA 0.411 4.761 4.350 0.000 0.000 0.288 90 T C -0.529 174.198 174.700 0.045 0.000 0.999 90 T CA -0.368 61.751 62.100 0.032 0.000 0.952 90 T CB 1.014 69.903 68.868 0.035 0.000 0.938 90 T HN 0.186 nan 8.240 nan 0.000 0.444 91 V N 3.086 123.027 119.914 0.045 0.000 2.284 91 V HA 0.569 4.689 4.120 0.000 0.000 0.274 91 V C 0.943 177.057 176.094 0.032 0.000 1.023 91 V CA -0.794 61.545 62.300 0.066 0.000 0.808 91 V CB 0.757 32.631 31.823 0.085 0.000 1.035 91 V HN 1.164 nan 8.190 nan 0.000 0.445 92 G N 3.774 112.593 108.800 0.032 0.000 2.352 92 G HA2 0.129 4.089 3.960 0.000 0.000 0.283 92 G HA3 0.129 4.089 3.960 0.000 0.000 0.283 92 G C 1.163 176.070 174.900 0.011 0.000 0.946 92 G CA 0.813 45.919 45.100 0.010 0.000 1.317 92 G HN 2.014 nan 8.290 nan 0.000 0.478 93 G N 0.429 109.240 108.800 0.018 0.000 4.365 93 G HA2 -0.274 3.686 3.960 0.000 0.000 0.214 93 G HA3 -0.274 3.686 3.960 0.000 0.000 0.214 93 G C 0.854 175.764 174.900 0.016 0.000 1.450 93 G CA 0.234 45.344 45.100 0.016 0.000 0.937 93 G HN 1.560 nan 8.290 nan 0.000 0.625 94 I N 2.474 123.052 120.570 0.013 0.000 2.932 94 I HA 0.303 4.473 4.170 0.000 0.000 0.295 94 I C 0.398 176.522 176.117 0.013 0.000 1.227 94 I CA 0.928 62.234 61.300 0.009 0.000 1.429 94 I CB 0.437 38.439 38.000 0.003 0.000 1.339 94 I HN 0.249 nan 8.210 nan 0.000 0.589 95 T N 5.656 120.217 114.554 0.010 0.000 2.809 95 T HA 0.511 4.861 4.350 0.000 0.000 0.284 95 T C -0.599 174.106 174.700 0.009 0.000 0.992 95 T CA -0.432 61.676 62.100 0.014 0.000 0.957 95 T CB 1.787 70.666 68.868 0.018 0.000 0.942 95 T HN 0.339 nan 8.240 nan 0.000 0.439 96 V N 3.023 122.944 119.914 0.010 0.000 2.789 96 V HA 0.578 4.698 4.120 0.000 0.000 0.311 96 V C 0.274 176.378 176.094 0.016 0.000 1.073 96 V CA -0.365 61.938 62.300 0.006 0.000 0.921 96 V CB 2.563 34.385 31.823 -0.002 0.000 1.009 96 V HN 0.954 nan 8.190 nan 0.000 0.426 100 M N 4.689 124.362 119.600 0.121 0.000 2.080 100 M HA 0.473 4.953 4.480 0.000 0.000 0.350 100 M C -0.807 175.566 176.300 0.123 0.000 1.173 100 M CA -0.394 54.944 55.300 0.064 0.000 1.052 100 M CB 0.065 32.655 32.600 -0.017 0.000 1.577 100 M HN 0.607 nan 8.290 nan 0.000 0.455 101 F N 0.923 120.791 119.950 -0.136 0.000 2.790 101 F HA 1.006 5.533 4.527 0.000 0.000 0.386 101 F C 0.142 175.840 175.800 -0.171 0.000 1.206 101 F CA -1.615 56.298 58.000 -0.145 0.000 1.109 101 F CB 0.266 39.149 39.000 -0.195 0.000 1.469 101 F HN 0.400 nan 8.300 nan 0.000 0.513 102 G N -0.226 108.528 108.800 -0.075 0.000 2.461 102 G HA2 0.482 4.442 3.960 0.000 0.000 0.323 102 G HA3 0.482 4.442 3.960 0.000 0.000 0.323 102 G C -1.724 172.963 174.900 -0.355 0.000 1.229 102 G CA -0.691 44.229 45.100 -0.299 0.000 0.941 102 G HN 0.627 nan 8.290 nan 0.000 0.477 103 E N 1.401 121.156 120.200 -0.741 0.000 2.044 103 E HA 0.260 4.610 4.350 0.000 0.000 0.282 103 E C -0.054 176.218 176.600 -0.546 0.000 1.031 103 E CA -0.316 55.688 56.400 -0.660 0.000 0.824 103 E CB 1.602 30.658 29.700 -1.073 0.000 1.076 103 E HN 0.189 nan 8.360 nan 0.000 0.395 104 V N 3.354 123.095 119.914 -0.289 0.000 2.715 104 V HA 0.003 4.123 4.120 0.000 0.000 0.299 104 V C 1.285 177.226 176.094 -0.254 0.000 1.054 104 V CA 0.770 62.865 62.300 -0.341 0.000 1.077 104 V CB 1.339 32.855 31.823 -0.512 0.000 0.972 104 V HN 0.881 nan 8.190 nan 0.000 0.484 105 T N 0.301 114.708 114.554 -0.245 0.000 2.975 105 T HA 0.326 4.676 4.350 0.000 0.000 0.261 105 T C 0.253 174.741 174.700 -0.354 0.000 0.984 105 T CA -0.218 61.791 62.100 -0.151 0.000 0.911 105 T CB 0.212 69.092 68.868 0.019 0.000 1.127 105 T HN 0.586 nan 8.240 nan 0.000 0.514 106 E N 1.133 121.040 120.200 -0.487 0.000 2.220 106 E HA 0.548 4.898 4.350 0.000 0.000 0.256 106 E C -1.387 174.766 176.600 -0.745 0.000 0.881 106 E CA -0.284 55.618 56.400 -0.829 0.000 0.766 106 E CB 1.797 31.241 29.700 -0.426 0.000 1.187 106 E HN 0.264 nan 8.360 nan 0.000 0.419 107 M N 4.024 123.083 119.600 -0.903 0.000 2.067 107 M HA 0.344 4.824 4.480 0.000 0.000 0.286 107 M C -2.678 173.642 176.300 0.033 0.000 0.922 107 M CA -1.977 53.089 55.300 -0.389 0.000 0.937 107 M CB 2.070 34.467 32.600 -0.339 0.000 1.550 107 M HN 0.105 nan 8.290 nan 0.000 0.433 108 P HA 0.143 nan 4.420 nan 0.000 0.271 108 P C 0.169 177.633 177.300 0.275 0.000 1.216 108 P CA 0.153 63.427 63.100 0.291 0.000 0.771 108 P CB 0.939 32.769 31.700 0.217 0.000 0.864 109 A N 4.545 127.484 122.820 0.198 0.000 1.940 109 A HA -0.106 4.214 4.320 0.000 0.000 0.219 109 A C 0.902 178.506 177.584 0.034 0.000 1.176 109 A CA 1.281 53.391 52.037 0.122 0.000 0.631 109 A CB -0.928 18.118 19.000 0.077 0.000 0.814 109 A HN 0.522 nan 8.150 nan 0.000 0.446 110 L N 0.428 121.651 121.223 -0.001 0.000 2.257 110 L HA 0.277 4.617 4.340 0.000 0.000 0.290 110 L C -1.539 175.211 176.870 -0.199 0.000 1.044 110 L CA -1.479 53.309 54.840 -0.086 0.000 0.810 110 L CB 1.577 43.599 42.059 -0.061 0.000 1.193 110 L HN 0.176 nan 8.230 nan 0.000 0.425 111 P HA 0.057 nan 4.420 nan 0.000 0.259 111 P C 1.407 178.490 177.300 -0.363 0.000 1.233 111 P CA 0.128 63.010 63.100 -0.363 0.000 0.827 111 P CB 0.280 31.717 31.700 -0.439 0.000 1.154 112 F N 0.072 119.993 119.950 -0.048 0.000 2.204 112 F HA -0.204 4.323 4.527 0.000 0.000 0.301 112 F C 2.321 178.059 175.800 -0.103 0.000 1.058 112 F CA 1.198 59.126 58.000 -0.120 0.000 1.313 112 F CB -1.383 37.544 39.000 -0.120 0.000 1.051 112 F HN -0.093 nan 8.300 nan 0.000 0.505 113 M N -0.872 118.763 119.600 0.059 0.000 2.492 113 M HA -0.011 4.469 4.480 0.000 0.000 0.262 113 M C 1.811 178.084 176.300 -0.045 0.000 1.090 113 M CA 1.096 56.406 55.300 0.018 0.000 1.110 113 M CB -0.636 31.936 32.600 -0.047 0.000 1.407 113 M HN 0.252 nan 8.290 nan 0.000 0.470 114 L N -0.735 120.451 121.223 -0.061 0.000 2.529 114 L HA 0.212 4.552 4.340 0.000 0.000 0.223 114 L C 1.014 177.826 176.870 -0.096 0.000 1.113 114 L CA -0.422 54.382 54.840 -0.060 0.000 0.861 114 L CB -0.236 41.799 42.059 -0.040 0.000 1.012 114 L HN 0.021 nan 8.230 nan 0.000 0.461 115 A N 0.205 122.921 122.820 -0.173 0.000 2.362 115 A HA 0.213 4.533 4.320 0.000 0.000 0.276 115 A C 0.923 178.294 177.584 -0.355 0.000 1.153 115 A CA -0.358 51.406 52.037 -0.455 0.000 0.813 115 A CB 0.370 18.789 19.000 -0.969 0.000 1.081 115 A HN 0.104 nan 8.150 nan 0.000 0.507 116 E N 1.631 121.596 120.200 -0.391 0.000 2.371 116 E HA 0.019 4.369 4.350 0.000 0.000 0.194 116 E C 0.125 176.424 176.600 -0.503 0.000 1.012 116 E CA 0.498 56.647 56.400 -0.418 0.000 0.860 116 E CB -0.190 29.241 29.700 -0.448 0.000 0.811 116 E HN 0.744 nan 8.360 nan 0.000 0.502 117 F N -0.373 119.324 119.950 -0.421 0.000 2.410 117 F HA 0.433 4.960 4.527 -0.000 0.000 0.324 117 F C 1.059 176.804 175.800 -0.092 0.000 1.093 117 F CA -0.983 56.759 58.000 -0.430 0.000 1.028 117 F CB 0.463 39.242 39.000 -0.368 0.000 1.309 117 F HN -0.372 nan 8.300 nan 0.000 0.499 118 D N -0.739 119.709 120.400 0.079 0.000 2.394 118 D HA 0.268 4.908 4.640 0.000 0.000 0.226 118 D C 0.894 177.013 176.300 -0.301 0.000 0.990 118 D CA 0.934 54.941 54.000 0.012 0.000 0.902 118 D CB 0.770 41.706 40.800 0.227 0.000 1.038 118 D HN 0.735 nan 8.370 nan 0.000 0.499 119 G N -0.253 108.314 108.800 -0.389 0.000 2.976 119 G HA2 0.560 4.520 3.960 0.000 0.000 0.276 119 G HA3 0.560 4.520 3.960 0.000 0.000 0.276 119 G C -1.459 172.874 174.900 -0.946 0.000 1.207 119 G CA -0.245 44.168 45.100 -1.145 0.000 0.803 119 G HN -0.032 nan 8.290 nan 0.000 0.572 120 V N -0.766 118.414 119.914 -1.223 0.000 3.048 120 V HA 0.591 4.711 4.120 0.000 0.000 0.303 120 V C -0.965 174.785 176.094 -0.573 0.000 1.214 120 V CA -0.623 61.214 62.300 -0.772 0.000 0.984 120 V CB 2.052 33.511 31.823 -0.606 0.000 1.054 120 V HN 0.634 nan 8.190 nan 0.000 0.430 121 V N 1.955 121.576 119.914 -0.488 0.000 2.376 121 V HA 0.643 4.763 4.120 0.000 0.000 0.287 121 V C 0.696 176.703 176.094 -0.145 0.000 1.015 121 V CA -0.385 61.721 62.300 -0.324 0.000 0.834 121 V CB 1.569 33.122 31.823 -0.450 0.000 1.001 121 V HN 1.039 nan 8.190 nan 0.000 0.428 122 G N 4.985 113.766 108.800 -0.032 0.000 2.378 122 G HA2 0.423 4.383 3.960 0.000 0.000 0.255 122 G HA3 0.423 4.383 3.960 0.000 0.000 0.255 122 G C 0.384 175.289 174.900 0.008 0.000 1.270 122 G CA -0.393 44.723 45.100 0.026 0.000 0.876 122 G HN 0.603 nan 8.290 nan 0.000 0.521 123 M N 3.139 122.727 119.600 -0.021 0.000 2.673 123 M HA 0.214 4.694 4.480 0.000 0.000 0.334 123 M C 1.034 177.374 176.300 0.066 0.000 1.211 123 M CA -0.398 54.846 55.300 -0.093 0.000 0.962 123 M CB 0.540 32.939 32.600 -0.336 0.000 1.343 123 M HN 0.513 nan 8.290 nan 0.000 0.511 124 G N 0.303 109.152 108.800 0.082 0.000 2.557 124 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 124 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 124 G C -0.667 174.158 174.900 -0.125 0.000 1.237 124 G CA -0.504 44.633 45.100 0.062 0.000 0.978 124 G HN 0.153 nan 8.290 nan 0.000 0.498 125 F N -1.044 118.914 119.950 0.014 0.000 2.403 125 F HA 0.247 4.774 4.527 -0.000 0.000 0.320 125 F C 1.568 177.382 175.800 0.022 0.000 1.176 125 F CA -0.332 57.660 58.000 -0.014 0.000 1.206 125 F CB 1.147 40.070 39.000 -0.128 0.000 1.235 125 F HN 0.241 nan 8.300 nan 0.000 0.565 126 I N 0.873 121.571 120.570 0.214 0.000 3.551 126 I HA -0.072 4.098 4.170 0.000 0.000 0.307 126 I C 0.729 176.909 176.117 0.105 0.000 1.215 126 I CA 0.905 62.280 61.300 0.126 0.000 1.195 126 I CB -0.582 37.479 38.000 0.102 0.000 0.998 126 I HN 0.646 nan 8.210 nan 0.000 0.510 127 E N -0.698 119.576 120.200 0.124 0.000 2.465 127 E HA 0.032 4.382 4.350 0.000 0.000 0.209 127 E C 1.445 178.080 176.600 0.057 0.000 0.951 127 E CA 0.072 56.510 56.400 0.063 0.000 0.997 127 E CB 0.353 30.067 29.700 0.024 0.000 1.025 127 E HN 0.497 nan 8.360 nan 0.000 0.500 128 Q N 0.369 120.223 119.800 0.090 0.000 2.360 128 Q HA 0.259 4.599 4.340 0.000 0.000 0.202 128 Q C -0.059 175.982 176.000 0.068 0.000 0.915 128 Q CA -0.236 55.614 55.803 0.078 0.000 0.943 128 Q CB 0.734 29.540 28.738 0.113 0.000 1.064 128 Q HN 0.070 nan 8.270 nan 0.000 0.511 129 A N 1.472 124.334 122.820 0.071 0.000 2.500 129 A HA 0.073 4.393 4.320 0.000 0.000 0.285 129 A C -0.038 177.564 177.584 0.031 0.000 1.183 129 A CA 0.102 52.174 52.037 0.058 0.000 0.851 129 A CB -0.491 18.547 19.000 0.062 0.000 1.091 129 A HN 0.328 nan 8.150 nan 0.000 0.521 130 I N 2.317 122.897 120.570 0.018 0.000 2.533 130 I HA 0.254 4.424 4.170 0.000 0.000 0.284 130 I C 1.442 177.553 176.117 -0.010 0.000 1.109 130 I CA 1.329 62.624 61.300 -0.009 0.000 1.412 130 I CB 0.632 38.609 38.000 -0.038 0.000 1.396 130 I HN 0.987 nan 8.210 nan 0.000 0.543 131 G N 4.262 113.054 108.800 -0.012 0.000 2.149 131 G HA2 -0.320 3.640 3.960 0.000 0.000 0.235 131 G HA3 -0.320 3.640 3.960 0.000 0.000 0.235 131 G C 0.932 175.829 174.900 -0.004 0.000 1.018 131 G CA 0.595 45.687 45.100 -0.013 0.000 0.728 131 G HN 1.198 nan 8.290 nan 0.000 0.508 132 R N -2.738 117.765 120.500 0.006 0.000 3.913 132 R HA -0.003 4.337 4.340 0.000 0.000 0.308 132 R C 2.006 178.315 176.300 0.015 0.000 1.225 132 R CA 2.592 58.700 56.100 0.013 0.000 0.869 132 R CB -2.723 27.582 30.300 0.009 0.000 1.266 132 R HN 2.425 nan 8.270 nan 0.000 0.534 133 V N 0.447 120.369 119.914 0.013 0.000 2.470 133 V HA 0.548 4.668 4.120 0.000 0.000 0.276 133 V C 0.702 176.813 176.094 0.029 0.000 1.040 133 V CA 0.278 62.586 62.300 0.013 0.000 1.008 133 V CB 0.843 32.667 31.823 0.002 0.000 0.990 133 V HN 0.744 nan 8.190 nan 0.000 0.477 134 T N 9.697 124.269 114.554 0.029 0.000 2.765 134 T HA 0.093 4.443 4.350 0.000 0.000 0.275 134 T C -2.153 172.575 174.700 0.046 0.000 1.007 134 T CA -0.012 62.111 62.100 0.039 0.000 1.175 134 T CB -0.160 68.725 68.868 0.029 0.000 0.993 134 T HN 0.824 nan 8.240 nan 0.000 0.510 135 P HA 0.140 nan 4.420 nan 0.000 0.268 135 P C 1.112 178.453 177.300 0.069 0.000 1.208 135 P CA -0.378 62.764 63.100 0.070 0.000 0.777 135 P CB 0.675 32.426 31.700 0.086 0.000 0.875 136 I N 0.935 121.546 120.570 0.069 0.000 2.394 136 I HA -0.232 3.938 4.170 0.000 0.000 0.251 136 I C 1.898 178.063 176.117 0.080 0.000 1.136 136 I CA 1.121 62.456 61.300 0.059 0.000 1.425 136 I CB -0.187 37.844 38.000 0.051 0.000 1.079 136 I HN 0.151 nan 8.210 nan 0.000 0.425 137 F N 2.033 121.956 119.950 -0.044 0.000 2.146 137 F HA -0.242 4.285 4.527 0.000 0.000 0.298 137 F C 1.859 177.670 175.800 0.019 0.000 1.096 137 F CA 1.986 59.963 58.000 -0.038 0.000 1.275 137 F CB -0.453 38.514 39.000 -0.054 0.000 1.008 137 F HN 0.158 nan 8.300 nan 0.000 0.480 138 D N -0.275 120.160 120.400 0.058 0.000 2.149 138 D HA -0.222 4.418 4.640 0.000 0.000 0.198 138 D C 1.806 178.059 176.300 -0.079 0.000 0.990 138 D CA 1.841 55.838 54.000 -0.004 0.000 0.839 138 D CB -0.540 40.297 40.800 0.062 0.000 0.948 138 D HN 0.452 nan 8.370 nan 0.000 0.460 139 N N -0.047 118.616 118.700 -0.061 0.000 2.142 139 N HA -0.045 4.695 4.740 0.000 0.000 0.186 139 N C 1.782 177.223 175.510 -0.115 0.000 1.023 139 N CA 0.541 53.553 53.050 -0.062 0.000 0.852 139 N CB -0.007 38.464 38.487 -0.026 0.000 0.998 139 N HN 0.146 nan 8.380 nan 0.000 0.424 140 I N 0.852 121.311 120.570 -0.185 0.000 2.286 140 I HA -0.222 3.948 4.170 0.000 0.000 0.248 140 I C 1.756 177.716 176.117 -0.263 0.000 1.115 140 I CA 0.598 61.767 61.300 -0.218 0.000 1.392 140 I CB -0.241 37.601 38.000 -0.263 0.000 1.065 140 I HN 0.142 nan 8.210 nan 0.000 0.418 141 I N 0.738 121.077 120.570 -0.384 0.000 2.076 141 I HA -0.283 3.887 4.170 0.000 0.000 0.237 141 I C 2.747 178.786 176.117 -0.130 0.000 1.059 141 I CA 1.452 62.585 61.300 -0.278 0.000 1.317 141 I CB -1.300 36.548 38.000 -0.254 0.000 1.037 141 I HN 0.112 nan 8.210 nan 0.000 0.398 142 S N -0.092 115.550 115.700 -0.097 0.000 2.407 142 S HA -0.286 4.184 4.470 0.000 0.000 0.235 142 S C 1.910 176.483 174.600 -0.045 0.000 1.036 142 S CA 1.370 59.539 58.200 -0.051 0.000 1.013 142 S CB -0.287 62.891 63.200 -0.037 0.000 0.820 142 S HN 0.483 nan 8.310 nan 0.000 0.476 143 Q N -0.429 119.335 119.800 -0.060 0.000 2.224 143 Q HA 0.039 4.379 4.340 0.000 0.000 0.203 143 Q C 1.055 177.035 176.000 -0.033 0.000 0.970 143 Q CA 0.599 56.377 55.803 -0.042 0.000 0.865 143 Q CB -0.148 28.562 28.738 -0.047 0.000 0.922 143 Q HN 0.642 nan 8.270 nan 0.000 0.445 144 G N 0.398 109.173 108.800 -0.042 0.000 2.417 144 G HA2 -0.193 3.767 3.960 0.000 0.000 0.291 144 G HA3 -0.193 3.767 3.960 0.000 0.000 0.291 144 G C 0.306 175.194 174.900 -0.019 0.000 1.094 144 G CA 0.315 45.400 45.100 -0.026 0.000 1.146 144 G HN 0.445 nan 8.290 nan 0.000 0.519 145 V N -2.742 117.157 119.914 -0.026 0.000 3.305 145 V HA 0.507 4.627 4.120 0.000 0.000 0.247 145 V C 1.577 177.672 176.094 0.001 0.000 1.426 145 V CA 0.480 62.774 62.300 -0.011 0.000 1.162 145 V CB -0.361 31.453 31.823 -0.014 0.000 0.961 145 V HN 0.444 nan 8.190 nan 0.000 0.449 146 L N 1.347 122.569 121.223 -0.003 0.000 2.473 146 L HA 0.236 4.576 4.340 0.000 0.000 0.265 146 L C 1.603 178.497 176.870 0.041 0.000 1.243 146 L CA 0.673 55.531 54.840 0.030 0.000 0.822 146 L CB 0.087 42.171 42.059 0.043 0.000 1.101 146 L HN 0.237 nan 8.230 nan 0.000 0.507 147 K N -0.236 120.200 120.400 0.060 0.000 2.361 147 K HA 0.204 4.524 4.320 0.000 0.000 0.194 147 K C -0.177 176.461 176.600 0.064 0.000 1.032 147 K CA 0.435 56.755 56.287 0.055 0.000 1.048 147 K CB 0.544 33.078 32.500 0.058 0.000 0.842 147 K HN 0.581 nan 8.250 nan 0.000 0.526 148 E N -0.051 120.202 120.200 0.088 0.000 2.378 148 E HA -0.003 4.347 4.350 0.000 0.000 0.283 148 E C -1.838 174.860 176.600 0.163 0.000 0.979 148 E CA -0.498 55.961 56.400 0.099 0.000 0.795 148 E CB 1.484 31.239 29.700 0.091 0.000 1.221 148 E HN -0.005 nan 8.360 nan 0.000 0.428 149 D N 2.892 123.389 120.400 0.161 0.000 2.885 149 D HA 0.141 4.781 4.640 0.000 0.000 0.234 149 D C -0.602 175.909 176.300 0.352 0.000 1.129 149 D CA 0.190 54.353 54.000 0.272 0.000 0.991 149 D CB -0.296 40.623 40.800 0.198 0.000 1.137 149 D HN 0.253 nan 8.370 nan 0.000 0.459 150 V N -1.321 118.808 119.914 0.359 0.000 3.181 150 V HA 0.904 5.024 4.120 0.000 0.000 0.307 150 V C -1.292 174.927 176.094 0.209 0.000 1.310 150 V CA -1.149 61.229 62.300 0.129 0.000 1.067 150 V CB 2.091 33.910 31.823 -0.007 0.000 1.081 150 V HN 0.066 nan 8.190 nan 0.000 0.453 151 F N -1.132 118.783 119.950 -0.059 0.000 2.690 151 F HA 0.913 5.440 4.527 -0.000 0.000 0.311 151 F C -0.828 174.978 175.800 0.010 0.000 1.111 151 F CA -0.461 57.486 58.000 -0.088 0.000 1.003 151 F CB 0.855 39.692 39.000 -0.271 0.000 1.283 151 F HN 0.678 nan 8.300 nan 0.000 0.442 152 S N 1.402 117.184 115.700 0.136 0.000 2.634 152 S HA 0.829 5.300 4.470 0.000 0.000 0.296 152 S C -1.653 172.884 174.600 -0.105 0.000 1.104 152 S CA -0.735 57.494 58.200 0.048 0.000 0.920 152 S CB 2.095 65.285 63.200 -0.018 0.000 1.111 152 S HN 0.512 nan 8.310 nan 0.000 0.493 153 F N 1.312 121.046 119.950 -0.361 0.000 2.532 153 F HA 0.573 5.100 4.527 -0.000 0.000 0.321 153 F C -0.770 174.687 175.800 -0.571 0.000 1.089 153 F CA -0.753 57.005 58.000 -0.403 0.000 0.926 153 F CB 1.590 40.327 39.000 -0.437 0.000 1.168 153 F HN 0.647 nan 8.300 nan 0.000 0.459 154 Y N 3.934 124.026 120.300 -0.346 0.000 2.346 154 Y HA 0.553 5.103 4.550 -0.000 0.000 0.332 154 Y C -2.163 173.763 175.900 0.043 0.000 0.985 154 Y CA -1.366 56.644 58.100 -0.152 0.000 1.112 154 Y CB 0.678 39.140 38.460 0.003 0.000 1.170 154 Y HN 0.436 nan 8.280 nan 0.000 0.447 155 Y N 4.934 124.806 120.300 -0.713 0.000 2.352 155 Y HA 0.386 4.936 4.550 -0.000 0.000 0.339 155 Y C 0.174 175.645 175.900 -0.714 0.000 0.992 155 Y CA -1.517 56.156 58.100 -0.712 0.000 1.100 155 Y CB 1.650 39.657 38.460 -0.756 0.000 1.192 155 Y HN 0.733 nan 8.280 nan 0.000 0.458 156 N N 1.592 120.152 118.700 -0.233 0.000 2.478 156 N HA 0.446 5.186 4.740 0.000 0.000 0.275 156 N C -0.872 174.676 175.510 0.063 0.000 1.221 156 N CA -0.829 52.126 53.050 -0.158 0.000 0.979 156 N CB 1.036 39.496 38.487 -0.046 0.000 1.202 156 N HN 0.527 nan 8.380 nan 0.000 0.564 157 R N 1.752 122.289 120.500 0.061 0.000 2.666 157 R HA 0.181 4.521 4.340 0.000 0.000 0.275 157 R C -0.293 176.031 176.300 0.039 0.000 1.266 157 R CA -0.590 55.552 56.100 0.070 0.000 1.401 157 R CB 0.139 30.480 30.300 0.070 0.000 1.145 157 R HN 0.617 nan 8.270 nan 0.000 0.581 158 D N 0.811 121.210 120.400 -0.002 0.000 3.453 158 D HA -0.270 4.370 4.640 0.000 0.000 0.208 158 D C -0.222 176.072 176.300 -0.010 0.000 1.661 158 D CA 1.134 55.110 54.000 -0.041 0.000 0.951 158 D CB 0.112 40.871 40.800 -0.067 0.000 0.663 158 D HN 0.418 nan 8.370 nan 0.000 0.732 159 S N -2.323 113.366 115.700 -0.019 0.000 2.627 159 S HA 0.565 5.035 4.470 0.000 0.000 0.268 159 S C -0.616 173.976 174.600 -0.013 0.000 1.130 159 S CA 1.074 59.272 58.200 -0.003 0.000 0.819 159 S CB 1.481 64.684 63.200 0.005 0.000 1.100 159 S HN 0.936 nan 8.310 nan 0.000 0.465 160 E N -0.519 119.679 120.200 -0.003 0.000 4.548 160 E HA -0.030 4.320 4.350 0.000 0.000 0.387 160 E C -0.137 176.463 176.600 0.000 0.000 0.577 160 E CA 0.468 56.865 56.400 -0.005 0.000 1.577 160 E CB -2.364 27.325 29.700 -0.017 0.000 1.940 160 E HN 1.511 nan 8.360 nan 0.000 0.291 161 L N -0.849 120.437 121.223 0.104 0.000 2.543 161 L HA 0.604 4.944 4.340 0.000 0.000 0.285 161 L C 1.691 178.623 176.870 0.103 0.000 1.236 161 L CA 0.798 55.701 54.840 0.104 0.000 0.871 161 L CB 0.748 42.890 42.059 0.139 0.000 1.121 161 L HN 0.319 nan 8.230 nan 0.000 0.501 162 G N 2.706 111.537 108.800 0.051 0.000 2.433 162 G HA2 0.337 4.298 3.960 0.000 0.000 0.216 162 G HA3 0.337 4.298 3.960 0.000 0.000 0.216 162 G C 0.594 175.533 174.900 0.066 0.000 1.186 162 G CA 0.546 45.652 45.100 0.011 0.000 0.779 162 G HN 1.296 nan 8.290 nan 0.000 0.543 163 G N -2.096 106.765 108.800 0.102 0.000 2.349 163 G HA2 0.526 4.486 3.960 0.000 0.000 0.294 163 G HA3 0.526 4.486 3.960 0.000 0.000 0.294 163 G C -1.882 173.111 174.900 0.156 0.000 1.380 163 G CA 0.168 45.334 45.100 0.110 0.000 0.811 163 G HN 0.736 nan 8.290 nan 0.000 0.519 164 Q N -0.625 119.266 119.800 0.152 0.000 2.503 164 Q HA 0.468 4.808 4.340 0.000 0.000 0.268 164 Q C -1.963 173.958 176.000 -0.132 0.000 0.982 164 Q CA -0.831 54.989 55.803 0.029 0.000 0.907 164 Q CB 1.766 30.558 28.738 0.090 0.000 1.467 164 Q HN 0.626 nan 8.270 nan 0.000 0.394 165 I N 3.109 123.486 120.570 -0.322 0.000 2.377 165 I HA 0.450 4.620 4.170 0.000 0.000 0.293 165 I C -0.523 175.420 176.117 -0.290 0.000 0.987 165 I CA -1.146 59.810 61.300 -0.574 0.000 1.185 165 I CB 1.871 39.329 38.000 -0.904 0.000 1.341 165 I HN 0.422 nan 8.210 nan 0.000 0.455 166 V N 7.341 127.161 119.914 -0.157 0.000 2.376 166 V HA 0.341 4.461 4.120 0.000 0.000 0.287 166 V C 0.063 176.193 176.094 0.061 0.000 1.015 166 V CA -0.588 61.709 62.300 -0.005 0.000 0.834 166 V CB 1.566 33.456 31.823 0.112 0.000 1.001 166 V HN 0.486 nan 8.190 nan 0.000 0.428 167 L N 4.812 126.074 121.223 0.066 0.000 2.313 167 L HA 0.634 4.974 4.340 0.000 0.000 0.282 167 L C 1.288 178.294 176.870 0.226 0.000 1.092 167 L CA 0.607 55.574 54.840 0.212 0.000 0.831 167 L CB 0.631 42.803 42.059 0.188 0.000 1.159 167 L HN 0.957 nan 8.230 nan 0.000 0.442 168 G N 1.870 110.847 108.800 0.295 0.000 2.184 168 G HA2 0.053 4.013 3.960 0.000 0.000 0.206 168 G HA3 0.053 4.013 3.960 0.000 0.000 0.206 168 G C 0.208 175.205 174.900 0.162 0.000 0.995 168 G CA -0.227 45.001 45.100 0.214 0.000 0.651 168 G HN 1.244 nan 8.290 nan 0.000 0.511 169 G N -1.592 107.306 108.800 0.165 0.000 2.367 169 G HA2 0.638 4.598 3.960 0.000 0.000 0.272 169 G HA3 0.638 4.598 3.960 0.000 0.000 0.272 169 G C -0.788 174.232 174.900 0.200 0.000 1.271 169 G CA 0.672 45.862 45.100 0.150 0.000 0.893 169 G HN 1.282 nan 8.290 nan 0.000 0.485 170 S N -0.425 115.429 115.700 0.256 0.000 2.634 170 S HA 0.680 5.150 4.470 0.000 0.000 0.296 170 S C -1.716 173.095 174.600 0.352 0.000 1.104 170 S CA -0.542 57.907 58.200 0.415 0.000 0.920 170 S CB 2.084 65.603 63.200 0.530 0.000 1.111 170 S HN 0.727 nan 8.310 nan 0.000 0.493 171 D N 1.212 121.835 120.400 0.373 0.000 2.441 171 D HA 0.406 5.046 4.640 0.000 0.000 0.231 171 D C -2.101 174.139 176.300 -0.100 0.000 1.073 171 D CA -2.298 51.790 54.000 0.146 0.000 0.850 171 D CB 1.455 42.366 40.800 0.185 0.000 1.062 171 D HN -0.002 nan 8.370 nan 0.000 0.524 172 P HA -0.035 nan 4.420 nan 0.000 0.242 172 P C 0.805 177.709 177.300 -0.661 0.000 1.198 172 P CA 0.630 63.266 63.100 -0.772 0.000 0.756 172 P CB 0.303 31.713 31.700 -0.483 0.000 0.911 173 Q N -1.769 117.731 119.800 -0.500 0.000 2.398 173 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 173 Q C 0.721 176.271 176.000 -0.751 0.000 0.932 173 Q CA 0.917 56.369 55.803 -0.586 0.000 0.916 173 Q CB -0.173 28.197 28.738 -0.615 0.000 1.024 173 Q HN 0.600 nan 8.270 nan 0.000 0.504 174 H N -0.676 118.137 119.070 -0.427 0.000 2.487 174 H HA 0.136 4.692 4.556 -0.000 0.000 0.290 174 H C -0.852 174.304 175.328 -0.287 0.000 1.081 174 H CA -0.369 55.407 56.048 -0.455 0.000 1.116 174 H CB 0.226 29.592 29.762 -0.660 0.000 1.560 174 H HN 0.127 nan 8.280 nan 0.000 0.548 175 Y N -1.051 119.018 120.300 -0.384 0.000 2.609 175 Y HA 0.453 5.003 4.550 0.000 0.000 0.336 175 Y C -1.599 174.132 175.900 -0.281 0.000 1.129 175 Y CA -1.610 56.274 58.100 -0.360 0.000 1.040 175 Y CB 1.254 39.331 38.460 -0.638 0.000 1.310 175 Y HN 0.096 nan 8.280 nan 0.000 0.460 176 E N 1.996 122.203 120.200 0.013 0.000 2.340 176 E HA 0.681 5.031 4.350 0.000 0.000 0.273 176 E C 0.022 176.622 176.600 0.000 0.000 0.891 176 E CA -0.823 55.533 56.400 -0.073 0.000 0.757 176 E CB 2.235 31.883 29.700 -0.086 0.000 1.231 176 E HN 1.702 nan 8.360 nan 0.000 0.439 177 G N 2.279 111.061 108.800 -0.031 0.000 2.527 177 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 177 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 177 G C -0.969 173.911 174.900 -0.034 0.000 1.291 177 G CA -0.207 44.885 45.100 -0.013 0.000 0.904 177 G HN 0.750 nan 8.290 nan 0.000 0.577 178 N N -0.531 118.114 118.700 -0.092 0.000 2.405 178 N HA 0.628 5.368 4.740 0.000 0.000 0.299 178 N C -0.487 174.745 175.510 -0.463 0.000 1.075 178 N CA -0.663 52.255 53.050 -0.219 0.000 0.884 178 N CB 1.220 39.558 38.487 -0.248 0.000 1.194 178 N HN 0.343 nan 8.380 nan 0.000 0.491 179 F N 1.098 120.810 119.950 -0.397 0.000 2.444 179 F HA 0.173 4.700 4.527 0.000 0.000 0.331 179 F C 0.364 175.662 175.800 -0.837 0.000 1.167 179 F CA 0.370 58.032 58.000 -0.562 0.000 1.262 179 F CB 0.471 39.129 39.000 -0.570 0.000 1.196 179 F HN 0.442 nan 8.300 nan 0.000 0.583 180 H N 1.462 120.435 119.070 -0.161 0.000 3.013 180 H HA 0.291 4.847 4.556 -0.000 0.000 0.326 180 H C -1.296 173.836 175.328 -0.325 0.000 0.973 180 H CA -0.712 55.254 56.048 -0.138 0.000 1.369 180 H CB 0.762 30.578 29.762 0.091 0.000 1.598 180 H HN 0.377 nan 8.280 nan 0.000 0.518 181 Y N 2.538 122.920 120.300 0.138 0.000 2.304 181 Y HA 0.336 4.886 4.550 0.000 0.000 0.327 181 Y C 0.341 176.258 175.900 0.029 0.000 1.209 181 Y CA -0.394 57.700 58.100 -0.009 0.000 1.299 181 Y CB 0.719 39.144 38.460 -0.057 0.000 1.249 181 Y HN 0.410 nan 8.280 nan 0.000 0.519 182 I N 2.857 123.498 120.570 0.120 0.000 2.478 182 I HA 0.249 4.419 4.170 0.000 0.000 0.287 182 I C -1.092 175.070 176.117 0.075 0.000 1.042 182 I CA -0.875 60.484 61.300 0.098 0.000 1.067 182 I CB 1.477 39.528 38.000 0.086 0.000 1.233 182 I HN 0.632 nan 8.210 nan 0.000 0.431 183 N N 6.046 124.788 118.700 0.070 0.000 2.508 183 N HA 0.349 5.089 4.740 0.000 0.000 0.264 183 N C -0.578 174.958 175.510 0.043 0.000 1.216 183 N CA -0.452 52.627 53.050 0.047 0.000 0.943 183 N CB 0.652 39.155 38.487 0.026 0.000 1.113 183 N HN 0.441 nan 8.380 nan 0.000 0.447 184 L N 2.511 123.755 121.223 0.035 0.000 2.499 184 L HA 0.034 4.374 4.340 0.000 0.000 0.273 184 L C 1.538 178.399 176.870 -0.015 0.000 1.195 184 L CA -0.134 54.717 54.840 0.018 0.000 0.882 184 L CB 0.271 42.297 42.059 -0.055 0.000 1.133 184 L HN 0.620 nan 8.230 nan 0.000 0.483 185 I N 0.845 121.413 120.570 -0.004 0.000 2.133 185 I HA -0.145 4.025 4.170 0.000 0.000 0.238 185 I C 1.148 177.234 176.117 -0.051 0.000 1.074 185 I CA 1.201 62.493 61.300 -0.014 0.000 1.342 185 I CB -0.442 37.560 38.000 0.004 0.000 1.053 185 I HN 0.532 nan 8.210 nan 0.000 0.404 186 K N 0.762 121.118 120.400 -0.073 0.000 2.185 186 K HA 0.377 4.697 4.320 0.000 0.000 0.240 186 K C -0.661 175.804 176.600 -0.226 0.000 0.983 186 K CA -0.419 55.797 56.287 -0.119 0.000 0.873 186 K CB 1.754 34.196 32.500 -0.096 0.000 1.118 186 K HN -0.068 nan 8.250 nan 0.000 0.441 187 T N 0.488 114.870 114.554 -0.287 0.000 2.895 187 T HA 0.539 4.889 4.350 0.000 0.000 0.283 187 T C 0.246 174.575 174.700 -0.618 0.000 1.014 187 T CA 0.300 62.084 62.100 -0.527 0.000 1.037 187 T CB 1.322 69.926 68.868 -0.439 0.000 1.006 187 T HN 0.810 nan 8.240 nan 0.000 0.468 188 G N 1.007 109.078 108.800 -1.215 0.000 2.168 188 G HA2 -0.102 3.858 3.960 0.000 0.000 0.197 188 G HA3 -0.102 3.858 3.960 0.000 0.000 0.197 188 G C -0.241 174.445 174.900 -0.357 0.000 0.997 188 G CA -0.096 44.531 45.100 -0.789 0.000 0.658 188 G HN 0.987 nan 8.290 nan 0.000 0.513 189 V N -1.942 117.672 119.914 -0.500 0.000 2.789 189 V HA 0.451 4.571 4.120 0.000 0.000 0.300 189 V C -0.272 175.850 176.094 0.047 0.000 1.184 189 V CA -1.182 61.103 62.300 -0.025 0.000 0.930 189 V CB 1.188 33.017 31.823 0.011 0.000 1.041 189 V HN 0.321 nan 8.190 nan 0.000 0.430 190 W N 3.059 124.572 121.300 0.355 0.000 1.564 190 W HA 0.469 5.129 4.660 0.000 0.000 0.480 190 W C 0.582 177.197 176.519 0.160 0.000 0.699 190 W CA 0.242 57.766 57.345 0.297 0.000 1.985 190 W CB 0.237 29.874 29.460 0.295 0.000 1.738 190 W HN 0.611 nan 8.180 nan 0.000 0.218 191 Q N 2.515 122.474 119.800 0.265 0.000 2.375 191 Q HA 0.661 5.001 4.340 0.000 0.000 0.271 191 Q C -0.427 175.645 176.000 0.121 0.000 1.074 191 Q CA -0.871 55.032 55.803 0.168 0.000 0.808 191 Q CB 2.129 30.933 28.738 0.110 0.000 1.327 191 Q HN 0.443 nan 8.270 nan 0.000 0.441 192 I N -1.756 118.877 120.570 0.105 0.000 3.074 192 I HA 0.513 4.683 4.170 0.000 0.000 0.310 192 I C -0.917 175.242 176.117 0.069 0.000 1.153 192 I CA -1.149 60.200 61.300 0.082 0.000 0.993 192 I CB 2.254 40.308 38.000 0.090 0.000 1.237 192 I HN 0.450 nan 8.210 nan 0.000 0.443 193 Q N 2.754 122.592 119.800 0.063 0.000 2.259 193 Q HA 0.490 4.830 4.340 0.000 0.000 0.246 193 Q C -1.201 174.834 176.000 0.058 0.000 0.920 193 Q CA -0.529 55.309 55.803 0.059 0.000 0.895 193 Q CB 2.041 30.809 28.738 0.051 0.000 1.220 193 Q HN 0.619 nan 8.270 nan 0.000 0.439 194 M N 2.512 122.141 119.600 0.047 0.000 2.181 194 M HA 0.258 4.738 4.480 0.000 0.000 0.323 194 M C -0.591 175.734 176.300 0.042 0.000 1.004 194 M CA -0.337 54.981 55.300 0.032 0.000 0.941 194 M CB 1.104 33.676 32.600 -0.046 0.000 1.579 194 M HN 0.311 nan 8.290 nan 0.000 0.427 195 K N 2.553 122.993 120.400 0.066 0.000 3.101 195 K HA 0.514 4.834 4.320 0.000 0.000 0.229 195 K C 0.070 176.694 176.600 0.040 0.000 1.232 195 K CA -0.377 55.930 56.287 0.033 0.000 1.210 195 K CB 0.266 32.768 32.500 0.003 0.000 1.284 195 K HN 0.922 nan 8.250 nan 0.000 0.448 196 G N -0.260 108.589 108.800 0.082 0.000 2.587 196 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 196 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 196 G C -1.201 173.774 174.900 0.125 0.000 1.236 196 G CA -1.213 43.939 45.100 0.086 0.000 0.820 196 G HN 0.028 nan 8.290 nan 0.000 0.645 197 V N 0.884 120.745 119.914 -0.089 0.000 2.417 197 V HA 0.703 4.823 4.120 0.000 0.000 0.291 197 V C 0.450 176.414 176.094 -0.218 0.000 1.024 197 V CA -0.501 61.587 62.300 -0.354 0.000 0.861 197 V CB 1.833 33.334 31.823 -0.538 0.000 0.985 197 V HN 0.954 nan 8.190 nan 0.000 0.436 198 S N 3.606 119.129 115.700 -0.295 0.000 2.438 198 S HA 0.455 4.925 4.470 0.000 0.000 0.316 198 S C -0.225 174.261 174.600 -0.191 0.000 1.084 198 S CA -0.484 57.631 58.200 -0.141 0.000 1.107 198 S CB 1.434 64.606 63.200 -0.047 0.000 0.981 198 S HN 0.480 nan 8.310 nan 0.000 0.466 199 V N 4.261 124.101 119.914 -0.123 0.000 2.339 199 V HA 0.536 4.656 4.120 0.000 0.000 0.261 199 V C 1.356 177.414 176.094 -0.061 0.000 1.058 199 V CA 0.354 62.591 62.300 -0.105 0.000 0.897 199 V CB -0.524 31.253 31.823 -0.078 0.000 1.052 199 V HN 1.176 nan 8.190 nan 0.000 0.480 200 G N 5.526 114.293 108.800 -0.055 0.000 2.846 200 G HA2 -0.340 3.620 3.960 0.000 0.000 0.317 200 G HA3 -0.340 3.620 3.960 0.000 0.000 0.317 200 G C 0.972 175.858 174.900 -0.022 0.000 1.210 200 G CA 0.752 45.836 45.100 -0.026 0.000 0.972 200 G HN 0.731 nan 8.290 nan 0.000 0.567 201 S N -0.088 115.602 115.700 -0.015 0.000 2.666 201 S HA 0.554 5.024 4.470 0.000 0.000 0.239 201 S C 0.289 174.884 174.600 -0.008 0.000 1.031 201 S CA 0.992 59.187 58.200 -0.009 0.000 1.015 201 S CB 0.511 63.707 63.200 -0.007 0.000 0.981 201 S HN 1.066 nan 8.310 nan 0.000 0.547 202 S N 1.758 117.451 115.700 -0.012 0.000 2.530 202 S HA 0.287 4.757 4.470 0.000 0.000 0.322 202 S C 0.290 174.884 174.600 -0.010 0.000 1.085 202 S CA -0.379 57.815 58.200 -0.010 0.000 1.096 202 S CB 1.162 64.356 63.200 -0.010 0.000 0.988 202 S HN 0.180 nan 8.310 nan 0.000 0.466 203 T N 5.663 120.218 114.554 0.001 0.000 4.210 203 T HA 0.075 4.425 4.350 0.000 0.000 0.229 203 T C 1.308 176.011 174.700 0.004 0.000 0.813 203 T CA -0.080 62.031 62.100 0.017 0.000 0.888 203 T CB -1.545 67.336 68.868 0.021 0.000 1.327 203 T HN 0.718 nan 8.240 nan 0.000 0.739 204 L N 0.494 121.714 121.223 -0.005 0.000 2.721 204 L HA 0.446 4.786 4.340 0.000 0.000 0.241 204 L C -0.137 176.745 176.870 0.022 0.000 1.168 204 L CA 0.906 55.747 54.840 0.003 0.000 0.866 204 L CB -0.317 41.740 42.059 -0.004 0.000 0.996 204 L HN 0.368 nan 8.230 nan 0.000 0.451 205 L N -0.290 120.945 121.223 0.020 0.000 2.562 205 L HA 0.309 4.649 4.340 0.000 0.000 0.266 205 L C -0.636 176.269 176.870 0.058 0.000 0.949 205 L CA -0.736 54.145 54.840 0.069 0.000 0.879 205 L CB 1.846 43.982 42.059 0.129 0.000 1.278 205 L HN 0.144 nan 8.230 nan 0.000 0.404 206 c N 2.188 120.842 118.600 0.091 0.000 4.915 206 c HA -0.104 4.466 4.570 0.000 0.000 0.264 206 c C 0.411 174.532 174.090 0.052 0.000 1.024 206 c CA -0.409 55.968 56.329 0.079 0.000 2.371 206 c CB -1.539 41.000 42.510 0.049 0.000 1.912 206 c HN 0.928 nan 8.230 nan 0.000 0.631 207 E N 1.418 121.647 120.200 0.049 0.000 2.292 207 E HA 0.370 4.720 4.350 0.000 0.000 0.265 207 E C 0.624 177.243 176.600 0.031 0.000 1.093 207 E CA 0.817 57.234 56.400 0.028 0.000 0.922 207 E CB 0.241 29.957 29.700 0.026 0.000 1.001 207 E HN 0.442 nan 8.360 nan 0.000 0.444 208 D N 1.727 122.139 120.400 0.019 0.000 2.010 208 D HA -0.098 4.542 4.640 0.000 0.000 0.171 208 D C 0.316 176.632 176.300 0.025 0.000 1.074 208 D CA 1.524 55.536 54.000 0.019 0.000 1.063 208 D CB -1.227 39.588 40.800 0.026 0.000 1.181 208 D HN 0.794 nan 8.370 nan 0.000 0.551 209 G N -0.509 108.314 108.800 0.037 0.000 2.640 209 G HA2 0.362 4.322 3.960 0.000 0.000 0.686 209 G HA3 0.362 4.322 3.960 0.000 0.000 0.686 209 G C 0.056 174.999 174.900 0.073 0.000 1.229 209 G CA -0.061 45.066 45.100 0.045 0.000 0.796 209 G HN 1.090 nan 8.290 nan 0.000 0.654 210 c N 0.207 118.859 118.600 0.087 0.000 3.308 210 c HA 0.947 5.517 4.570 0.000 0.000 0.360 210 c C 0.186 174.348 174.090 0.121 0.000 1.695 210 c CA -1.359 55.051 56.329 0.135 0.000 1.366 210 c CB 0.868 43.520 42.510 0.236 0.000 2.121 210 c HN 0.994 nan 8.230 nan 0.000 0.442 211 L N 1.258 122.581 121.223 0.166 0.000 2.334 211 L HA 0.775 5.115 4.340 0.000 0.000 0.272 211 L C 0.132 177.108 176.870 0.176 0.000 1.020 211 L CA -0.442 54.482 54.840 0.140 0.000 0.812 211 L CB 1.594 43.728 42.059 0.125 0.000 1.264 211 L HN 1.030 nan 8.230 nan 0.000 0.439 212 A N 2.832 125.723 122.820 0.118 0.000 2.414 212 A HA 0.581 4.901 4.320 0.000 0.000 0.286 212 A C -1.259 176.377 177.584 0.087 0.000 1.073 212 A CA -0.352 51.741 52.037 0.093 0.000 0.727 212 A CB 1.131 20.115 19.000 -0.027 0.000 1.215 212 A HN 0.651 nan 8.150 nan 0.000 0.430 213 L N 3.596 124.882 121.223 0.106 0.000 2.260 213 L HA 0.426 4.766 4.340 0.000 0.000 0.289 213 L C -0.620 176.303 176.870 0.089 0.000 1.057 213 L CA -0.585 54.331 54.840 0.126 0.000 0.811 213 L CB 1.292 43.431 42.059 0.133 0.000 1.184 213 L HN 0.482 nan 8.230 nan 0.000 0.429 214 V N 4.118 124.108 119.914 0.127 0.000 2.338 214 V HA 0.091 4.211 4.120 0.000 0.000 0.255 214 V C 0.015 176.161 176.094 0.086 0.000 1.082 214 V CA -0.293 62.053 62.300 0.076 0.000 0.951 214 V CB 0.543 32.440 31.823 0.122 0.000 1.102 214 V HN 0.578 nan 8.190 nan 0.000 0.489 215 D N 3.844 124.262 120.400 0.030 0.000 2.411 215 D HA 0.136 4.776 4.640 0.000 0.000 0.225 215 D C 1.463 177.722 176.300 -0.068 0.000 1.156 215 D CA -0.071 53.928 54.000 -0.001 0.000 0.874 215 D CB 1.651 42.477 40.800 0.042 0.000 1.034 215 D HN 0.647 nan 8.370 nan 0.000 0.502 216 T N -0.258 114.160 114.554 -0.227 0.000 3.163 216 T HA 0.062 4.412 4.350 0.000 0.000 0.260 216 T C 1.388 176.067 174.700 -0.035 0.000 1.156 216 T CA 0.115 62.046 62.100 -0.281 0.000 1.072 216 T CB 0.218 68.530 68.868 -0.926 0.000 0.937 216 T HN 0.280 nan 8.240 nan 0.000 0.528 217 G N 0.263 109.035 108.800 -0.046 0.000 3.605 217 G HA2 0.597 4.557 3.960 0.000 0.000 0.277 217 G HA3 0.597 4.557 3.960 0.000 0.000 0.277 217 G C 0.135 175.028 174.900 -0.013 0.000 1.093 217 G CA -0.116 44.966 45.100 -0.031 0.000 0.821 217 G HN 0.742 nan 8.290 nan 0.000 0.532 218 A N 0.143 122.975 122.820 0.019 0.000 2.318 218 A HA 0.644 4.964 4.320 0.000 0.000 0.317 218 A C 1.060 178.653 177.584 0.016 0.000 1.159 218 A CA -0.196 51.858 52.037 0.029 0.000 0.799 218 A CB 1.301 20.339 19.000 0.064 0.000 1.194 218 A HN 0.230 nan 8.150 nan 0.000 0.479 219 S N 0.954 116.593 115.700 -0.102 0.000 2.470 219 S HA 0.148 4.619 4.470 0.000 0.000 0.225 219 S C 0.106 174.561 174.600 -0.242 0.000 1.006 219 S CA 0.793 58.845 58.200 -0.247 0.000 0.934 219 S CB -0.256 62.633 63.200 -0.517 0.000 0.778 219 S HN 0.673 nan 8.310 nan 0.000 0.517 220 Y N 0.039 120.444 120.300 0.175 0.000 2.662 220 Y HA 0.586 5.136 4.550 0.000 0.000 0.335 220 Y C 0.025 176.033 175.900 0.180 0.000 1.066 220 Y CA -2.254 55.970 58.100 0.207 0.000 1.116 220 Y CB 0.514 39.127 38.460 0.255 0.000 1.308 220 Y HN -0.068 nan 8.280 nan 0.000 0.502 221 I N 1.743 122.552 120.570 0.398 0.000 2.441 221 I HA 0.339 4.509 4.170 0.000 0.000 0.287 221 I C -0.022 176.276 176.117 0.301 0.000 1.049 221 I CA 0.098 61.570 61.300 0.287 0.000 1.381 221 I CB 0.799 38.972 38.000 0.289 0.000 1.409 221 I HN 0.618 nan 8.210 nan 0.000 0.523 222 S N 4.683 120.530 115.700 0.246 0.000 2.595 222 S HA 0.936 5.406 4.470 0.000 0.000 0.281 222 S C -0.633 173.913 174.600 -0.090 0.000 1.117 222 S CA -0.429 57.852 58.200 0.134 0.000 0.873 222 S CB 2.289 65.586 63.200 0.160 0.000 1.108 222 S HN 0.822 nan 8.310 nan 0.000 0.477 223 G N 0.723 109.294 108.800 -0.382 0.000 2.721 223 G HA2 0.608 4.568 3.960 0.000 0.000 0.296 223 G HA3 0.608 4.568 3.960 0.000 0.000 0.296 223 G C -0.390 174.209 174.900 -0.501 0.000 1.383 223 G CA -0.197 44.370 45.100 -0.887 0.000 0.788 223 G HN 1.645 nan 8.290 nan 0.000 0.500 224 S N -0.834 114.568 115.700 -0.497 0.000 2.558 224 S HA 0.123 4.593 4.470 0.000 0.000 0.287 224 S C 1.449 175.950 174.600 -0.166 0.000 1.321 224 S CA 1.103 59.164 58.200 -0.232 0.000 1.048 224 S CB 0.859 63.959 63.200 -0.167 0.000 0.844 224 S HN 0.608 nan 8.310 nan 0.000 0.512 225 T N 3.486 118.003 114.554 -0.062 0.000 2.684 225 T HA -0.131 4.219 4.350 0.000 0.000 0.267 225 T C 2.127 176.815 174.700 -0.020 0.000 1.036 225 T CA 2.081 64.177 62.100 -0.006 0.000 1.148 225 T CB -0.754 68.132 68.868 0.031 0.000 0.863 225 T HN 0.805 nan 8.240 nan 0.000 0.436 226 S N 1.190 116.874 115.700 -0.026 0.000 2.348 226 S HA -0.116 4.354 4.470 0.000 0.000 0.221 226 S C 2.382 176.964 174.600 -0.030 0.000 1.033 226 S CA 1.191 59.382 58.200 -0.015 0.000 1.010 226 S CB -0.737 62.461 63.200 -0.004 0.000 0.891 226 S HN 0.383 nan 8.310 nan 0.000 0.442 227 S N 1.322 116.987 115.700 -0.058 0.000 2.365 227 S HA -0.092 4.378 4.470 0.000 0.000 0.221 227 S C 1.860 176.426 174.600 -0.057 0.000 1.037 227 S CA 1.236 59.416 58.200 -0.034 0.000 1.060 227 S CB -0.529 62.597 63.200 -0.123 0.000 0.974 227 S HN 0.307 nan 8.310 nan 0.000 0.427 228 I N 1.451 121.918 120.570 -0.172 0.000 2.248 228 I HA -0.161 4.009 4.170 0.000 0.000 0.248 228 I C 2.417 178.421 176.117 -0.189 0.000 1.107 228 I CA 1.433 62.614 61.300 -0.198 0.000 1.373 228 I CB -1.420 36.443 38.000 -0.228 0.000 1.055 228 I HN 0.418 nan 8.210 nan 0.000 0.418 229 E N 0.883 121.026 120.200 -0.096 0.000 2.051 229 E HA -0.216 4.134 4.350 0.000 0.000 0.192 229 E C 2.217 178.785 176.600 -0.053 0.000 0.991 229 E CA 1.382 57.754 56.400 -0.046 0.000 0.799 229 E CB 0.105 29.812 29.700 0.013 0.000 0.748 229 E HN 0.395 nan 8.360 nan 0.000 0.449 230 K N 0.171 120.552 120.400 -0.032 0.000 2.057 230 K HA -0.179 4.141 4.320 0.000 0.000 0.207 230 K C 2.205 178.780 176.600 -0.041 0.000 1.049 230 K CA 0.913 57.189 56.287 -0.019 0.000 0.931 230 K CB -0.307 32.196 32.500 0.005 0.000 0.714 230 K HN 0.115 nan 8.250 nan 0.000 0.440 231 L N 1.543 122.735 121.223 -0.052 0.000 1.971 231 L HA -0.226 4.114 4.340 0.000 0.000 0.215 231 L C 2.169 178.961 176.870 -0.130 0.000 1.072 231 L CA 1.895 56.691 54.840 -0.073 0.000 0.758 231 L CB -0.598 41.434 42.059 -0.044 0.000 0.889 231 L HN 0.165 nan 8.230 nan 0.000 0.433 232 M N -0.688 118.779 119.600 -0.222 0.000 2.080 232 M HA -0.243 4.237 4.480 0.000 0.000 0.260 232 M C 2.236 178.479 176.300 -0.094 0.000 1.068 232 M CA 1.717 56.872 55.300 -0.243 0.000 1.109 232 M CB -1.490 30.814 32.600 -0.493 0.000 1.342 232 M HN 0.443 nan 8.290 nan 0.000 0.405 233 E N -0.026 120.139 120.200 -0.057 0.000 2.136 233 E HA -0.241 4.109 4.350 0.000 0.000 0.202 233 E C 1.878 178.469 176.600 -0.015 0.000 1.019 233 E CA 1.857 58.247 56.400 -0.017 0.000 0.819 233 E CB 0.055 29.747 29.700 -0.013 0.000 0.739 233 E HN 0.511 nan 8.360 nan 0.000 0.458 234 A N 0.207 123.011 122.820 -0.028 0.000 1.898 234 A HA -0.051 4.269 4.320 0.000 0.000 0.214 234 A C 2.101 179.676 177.584 -0.014 0.000 1.183 234 A CA 0.863 52.887 52.037 -0.022 0.000 0.622 234 A CB -0.330 18.651 19.000 -0.032 0.000 0.824 234 A HN 0.264 nan 8.150 nan 0.000 0.444 235 L N -1.097 120.113 121.223 -0.021 0.000 2.313 235 L HA 0.209 4.549 4.340 0.000 0.000 0.214 235 L C 1.306 178.189 176.870 0.022 0.000 1.119 235 L CA 0.485 55.332 54.840 0.012 0.000 0.809 235 L CB -0.749 41.322 42.059 0.020 0.000 0.933 235 L HN 0.545 nan 8.230 nan 0.000 0.449 236 G N 1.115 109.922 108.800 0.011 0.000 2.689 236 G HA2 0.003 3.963 3.960 0.000 0.000 0.273 236 G HA3 0.003 3.963 3.960 0.000 0.000 0.273 236 G C -0.221 174.703 174.900 0.040 0.000 1.062 236 G CA -0.063 45.051 45.100 0.022 0.000 1.279 236 G HN 0.519 nan 8.290 nan 0.000 0.547 237 A N 0.432 123.284 122.820 0.055 0.000 2.355 237 A HA 1.108 5.428 4.320 0.000 0.000 0.324 237 A C 0.209 177.890 177.584 0.162 0.000 1.117 237 A CA 0.462 52.564 52.037 0.109 0.000 0.785 237 A CB 1.394 20.466 19.000 0.121 0.000 1.254 237 A HN 2.016 nan 8.150 nan 0.000 0.453 238 K N 0.627 121.105 120.400 0.129 0.000 2.138 238 K HA 0.765 5.085 4.320 0.000 0.000 0.263 238 K C 0.027 176.618 176.600 -0.015 0.000 0.965 238 K CA -0.085 56.241 56.287 0.064 0.000 0.868 238 K CB 0.570 33.081 32.500 0.019 0.000 1.083 238 K HN 1.600 nan 8.250 nan 0.000 0.443 239 K N 0.533 120.839 120.400 -0.158 0.000 2.218 239 K HA 0.754 5.074 4.320 0.000 0.000 0.276 239 K C 0.551 176.968 176.600 -0.305 0.000 1.022 239 K CA 0.219 56.225 56.287 -0.469 0.000 0.946 239 K CB 0.506 32.692 32.500 -0.524 0.000 1.000 239 K HN 1.369 nan 8.250 nan 0.000 0.468 243 F N 1.447 121.399 119.950 0.004 0.000 2.593 243 F HA 0.618 5.145 4.527 0.000 0.000 0.336 243 F C -0.712 175.190 175.800 0.171 0.000 1.491 243 F CA -0.507 57.528 58.000 0.058 0.000 1.114 243 F CB 0.876 39.939 39.000 0.106 0.000 1.468 243 F HN 0.088 nan 8.300 nan 0.000 0.579 244 D N -0.704 119.702 120.400 0.008 0.000 2.622 244 D HA 0.423 5.063 4.640 0.000 0.000 0.255 244 D C -1.626 174.472 176.300 -0.338 0.000 1.246 244 D CA -0.377 53.550 54.000 -0.122 0.000 0.795 244 D CB 1.891 42.741 40.800 0.083 0.000 1.369 244 D HN -0.067 nan 8.370 nan 0.000 0.425 245 Y N -0.075 120.083 120.300 -0.236 0.000 2.524 245 Y HA 0.654 5.204 4.550 -0.000 0.000 0.344 245 Y C -0.117 175.744 175.900 -0.065 0.000 1.012 245 Y CA -0.504 57.508 58.100 -0.146 0.000 1.068 245 Y CB 1.974 40.331 38.460 -0.173 0.000 1.249 245 Y HN 0.254 nan 8.280 nan 0.000 0.468 246 V N -0.474 119.529 119.914 0.149 0.000 3.202 246 V HA 0.946 5.066 4.120 0.000 0.000 0.306 246 V C -1.658 174.493 176.094 0.094 0.000 1.283 246 V CA -1.035 61.327 62.300 0.102 0.000 1.065 246 V CB 1.712 33.571 31.823 0.061 0.000 1.079 246 V HN 0.486 nan 8.190 nan 0.000 0.448 247 V N -0.872 119.088 119.914 0.077 0.000 3.120 247 V HA 0.759 4.879 4.120 0.000 0.000 0.303 247 V C 0.189 176.312 176.094 0.048 0.000 1.238 247 V CA -0.355 61.981 62.300 0.061 0.000 1.008 247 V CB 2.120 33.982 31.823 0.065 0.000 1.064 247 V HN 1.413 nan 8.190 nan 0.000 0.434 248 K N -0.055 120.367 120.400 0.036 0.000 2.378 248 K HA 0.217 4.537 4.320 0.000 0.000 0.288 248 K C 1.040 177.656 176.600 0.026 0.000 1.057 248 K CA 0.437 56.741 56.287 0.029 0.000 0.971 248 K CB -0.690 31.823 32.500 0.022 0.000 0.975 248 K HN 0.958 nan 8.250 nan 0.000 0.475 249 c N 1.971 120.588 118.600 0.028 0.000 2.397 249 c HA -0.275 4.295 4.570 0.000 0.000 0.279 249 c C 3.066 177.165 174.090 0.015 0.000 1.206 249 c CA 1.527 57.871 56.329 0.025 0.000 1.818 249 c CB -1.847 40.681 42.510 0.030 0.000 2.087 249 c HN 1.008 nan 8.230 nan 0.000 0.488 250 N N 1.895 120.603 118.700 0.014 0.000 2.018 250 N HA -0.261 4.479 4.740 0.000 0.000 0.196 250 N C 1.607 177.121 175.510 0.006 0.000 1.043 250 N CA 2.044 55.100 53.050 0.009 0.000 0.856 250 N CB -0.973 37.520 38.487 0.010 0.000 1.042 250 N HN 0.887 nan 8.380 nan 0.000 0.423 251 E N -1.015 119.191 120.200 0.009 0.000 2.435 251 E HA 0.216 4.566 4.350 0.000 0.000 0.195 251 E C 2.146 178.747 176.600 0.002 0.000 1.029 251 E CA 0.293 56.698 56.400 0.007 0.000 0.865 251 E CB -0.259 29.449 29.700 0.013 0.000 0.833 251 E HN 0.477 nan 8.360 nan 0.000 0.510 252 G N 3.182 111.982 108.800 -0.000 0.000 2.631 252 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 252 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 252 G C -0.416 174.454 174.900 -0.050 0.000 1.214 252 G CA 1.066 46.154 45.100 -0.020 0.000 0.785 252 G HN 0.358 nan 8.290 nan 0.000 0.596 253 P HA 0.010 nan 4.420 nan 0.000 0.240 253 P C 0.688 177.966 177.300 -0.036 0.000 1.186 253 P CA 1.287 64.356 63.100 -0.052 0.000 0.755 253 P CB -0.165 31.517 31.700 -0.032 0.000 0.870 254 T N -2.163 112.377 114.554 -0.022 0.000 2.971 254 T HA 0.173 4.523 4.350 0.000 0.000 0.252 254 T C 0.975 175.678 174.700 0.006 0.000 1.022 254 T CA -0.349 61.747 62.100 -0.007 0.000 0.980 254 T CB -0.036 68.832 68.868 0.001 0.000 1.044 254 T HN 0.017 nan 8.240 nan 0.000 0.501 255 L N 3.058 124.287 121.223 0.011 0.000 2.503 255 L HA 0.159 4.499 4.340 0.000 0.000 0.287 255 L C -1.644 175.270 176.870 0.073 0.000 1.252 255 L CA -1.192 53.684 54.840 0.059 0.000 0.835 255 L CB -0.174 41.952 42.059 0.112 0.000 1.099 255 L HN 0.098 nan 8.230 nan 0.000 0.516 256 P HA 0.178 nan 4.420 nan 0.000 0.280 256 P C -1.295 176.079 177.300 0.124 0.000 1.272 256 P CA -0.674 62.469 63.100 0.072 0.000 0.819 256 P CB 0.745 32.469 31.700 0.039 0.000 1.122 257 D N 0.387 120.836 120.400 0.081 0.000 2.382 257 D HA 0.250 4.890 4.640 0.000 0.000 0.245 257 D C 0.200 176.513 176.300 0.022 0.000 1.120 257 D CA 0.374 54.432 54.000 0.097 0.000 0.890 257 D CB 0.345 41.171 40.800 0.044 0.000 1.201 257 D HN 0.229 nan 8.370 nan 0.000 0.433 258 I N 1.250 121.822 120.570 0.004 0.000 2.377 258 I HA 0.174 4.344 4.170 0.000 0.000 0.293 258 I C 0.319 176.267 176.117 -0.282 0.000 0.987 258 I CA -0.420 60.742 61.300 -0.230 0.000 1.185 258 I CB 1.573 39.337 38.000 -0.393 0.000 1.341 258 I HN 0.050 nan 8.210 nan 0.000 0.455 259 S N 5.622 121.052 115.700 -0.450 0.000 2.500 259 S HA 0.655 5.125 4.470 0.000 0.000 0.301 259 S C -0.918 173.238 174.600 -0.740 0.000 1.092 259 S CA -0.432 57.510 58.200 -0.431 0.000 1.030 259 S CB 0.754 63.733 63.200 -0.369 0.000 1.031 259 S HN 0.289 nan 8.310 nan 0.000 0.483 260 F N 2.883 122.658 119.950 -0.292 0.000 2.402 260 F HA 0.348 4.875 4.527 0.000 0.000 0.355 260 F C 0.211 175.847 175.800 -0.274 0.000 1.123 260 F CA -0.726 57.102 58.000 -0.287 0.000 1.021 260 F CB 0.999 39.942 39.000 -0.094 0.000 1.160 260 F HN 0.575 nan 8.300 nan 0.000 0.451 261 H N 4.553 123.668 119.070 0.075 0.000 2.911 261 H HA 0.490 5.046 4.556 0.000 0.000 0.273 261 H C -0.755 174.638 175.328 0.109 0.000 1.157 261 H CA -0.160 55.917 56.048 0.048 0.000 1.402 261 H CB 0.255 30.005 29.762 -0.019 0.000 1.463 261 H HN 0.429 nan 8.280 nan 0.000 0.475 262 L N 1.602 123.012 121.223 0.312 0.000 2.362 262 L HA 0.445 4.785 4.340 0.000 0.000 0.275 262 L C 1.064 178.124 176.870 0.317 0.000 0.998 262 L CA -0.904 54.129 54.840 0.322 0.000 0.820 262 L CB 2.000 44.269 42.059 0.350 0.000 1.270 262 L HN 0.863 nan 8.230 nan 0.000 0.415 263 G N 1.602 110.524 108.800 0.203 0.000 2.296 263 G HA2 -0.068 3.892 3.960 0.000 0.000 0.282 263 G HA3 -0.068 3.892 3.960 0.000 0.000 0.282 263 G C 0.967 175.920 174.900 0.088 0.000 1.014 263 G CA 0.824 46.013 45.100 0.148 0.000 0.812 263 G HN 1.498 nan 8.290 nan 0.000 0.508 264 G N -1.294 107.545 108.800 0.066 0.000 2.345 264 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 264 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 264 G C 0.507 175.387 174.900 -0.033 0.000 1.058 264 G CA 1.070 46.174 45.100 0.007 0.000 0.632 264 G HN 1.069 nan 8.290 nan 0.000 0.508 265 K N 1.750 122.105 120.400 -0.074 0.000 2.090 265 K HA 0.553 4.873 4.320 0.000 0.000 0.250 265 K C -0.040 176.360 176.600 -0.332 0.000 1.004 265 K CA -0.056 56.077 56.287 -0.257 0.000 0.919 265 K CB 0.408 32.656 32.500 -0.419 0.000 1.045 265 K HN 0.527 nan 8.250 nan 0.000 0.471 266 E N 1.787 121.727 120.200 -0.433 0.000 2.218 266 E HA 0.175 4.525 4.350 0.000 0.000 0.263 266 E C -1.420 174.850 176.600 -0.551 0.000 0.879 266 E CA -0.782 55.393 56.400 -0.374 0.000 0.762 266 E CB 0.772 30.379 29.700 -0.156 0.000 1.166 266 E HN 0.335 nan 8.360 nan 0.000 0.415 267 Y N 2.082 122.303 120.300 -0.132 0.000 2.539 267 Y HA 0.197 4.747 4.550 0.000 0.000 0.352 267 Y C 0.335 176.299 175.900 0.106 0.000 1.004 267 Y CA -0.354 57.612 58.100 -0.223 0.000 1.278 267 Y CB 0.863 38.983 38.460 -0.568 0.000 1.136 267 Y HN 0.426 nan 8.280 nan 0.000 0.528 268 T N 5.039 119.743 114.554 0.250 0.000 2.909 268 T HA 0.541 4.891 4.350 0.000 0.000 0.286 268 T C -0.244 174.633 174.700 0.295 0.000 1.002 268 T CA -0.682 61.541 62.100 0.206 0.000 1.074 268 T CB 0.703 69.627 68.868 0.094 0.000 0.984 268 T HN 0.381 nan 8.240 nan 0.000 0.495 269 L N 2.461 123.836 121.223 0.253 0.000 2.349 269 L HA 0.376 4.716 4.340 0.000 0.000 0.278 269 L C 0.612 177.638 176.870 0.259 0.000 0.996 269 L CA -0.747 54.250 54.840 0.262 0.000 0.825 269 L CB 1.976 44.275 42.059 0.402 0.000 1.243 269 L HN 0.656 nan 8.230 nan 0.000 0.412 270 T N 0.252 114.897 114.554 0.151 0.000 2.754 270 T HA -0.007 4.343 4.350 0.000 0.000 0.286 270 T C 1.236 175.912 174.700 -0.041 0.000 0.997 270 T CA -0.009 62.137 62.100 0.076 0.000 0.982 270 T CB 1.232 70.096 68.868 -0.007 0.000 1.027 270 T HN 0.796 nan 8.240 nan 0.000 0.529 271 S N -0.116 115.458 115.700 -0.209 0.000 2.607 271 S HA 0.077 4.547 4.470 0.000 0.000 0.224 271 S C 1.832 176.066 174.600 -0.610 0.000 0.969 271 S CA 0.411 58.163 58.200 -0.747 0.000 0.927 271 S CB -0.324 62.668 63.200 -0.347 0.000 0.772 271 S HN 0.676 nan 8.310 nan 0.000 0.533 272 A N 1.678 124.310 122.820 -0.312 0.000 1.984 272 A HA 0.124 4.444 4.320 0.000 0.000 0.214 272 A C 1.872 179.355 177.584 -0.168 0.000 1.173 272 A CA 0.824 52.745 52.037 -0.194 0.000 0.673 272 A CB -0.266 18.674 19.000 -0.100 0.000 0.830 272 A HN 0.500 nan 8.150 nan 0.000 0.453 273 D N -1.144 119.172 120.400 -0.140 0.000 2.277 273 D HA -0.065 4.575 4.640 0.000 0.000 0.208 273 D C 1.109 177.413 176.300 0.006 0.000 0.962 273 D CA 1.485 55.462 54.000 -0.038 0.000 0.865 273 D CB -0.031 40.787 40.800 0.029 0.000 0.939 273 D HN 0.807 nan 8.370 nan 0.000 0.510 274 Y N -1.668 118.595 120.300 -0.063 0.000 2.527 274 Y HA 0.438 4.989 4.550 0.000 0.000 0.247 274 Y C 0.043 175.812 175.900 -0.219 0.000 1.138 274 Y CA -0.558 57.475 58.100 -0.112 0.000 1.228 274 Y CB 0.189 38.648 38.460 -0.002 0.000 1.252 274 Y HN -0.365 nan 8.280 nan 0.000 0.531 275 V N 2.128 121.784 119.914 -0.429 0.000 2.513 275 V HA 0.257 4.377 4.120 0.000 0.000 0.299 275 V C -0.925 175.068 176.094 -0.168 0.000 1.035 275 V CA -0.733 61.406 62.300 -0.268 0.000 0.889 275 V CB 1.199 32.853 31.823 -0.282 0.000 0.988 275 V HN 0.067 nan 8.190 nan 0.000 0.440 276 F N 3.185 123.160 119.950 0.043 0.000 2.464 276 F HA 0.321 4.848 4.527 -0.000 0.000 0.353 276 F C 0.865 176.674 175.800 0.015 0.000 1.191 276 F CA -0.453 57.572 58.000 0.042 0.000 1.147 276 F CB 0.600 39.645 39.000 0.074 0.000 1.294 276 F HN 0.481 nan 8.300 nan 0.000 0.583 277 Q N 2.723 122.630 119.800 0.177 0.000 3.026 277 Q HA 0.240 4.580 4.340 0.000 0.000 0.258 277 Q C 1.208 177.255 176.000 0.080 0.000 1.388 277 Q CA 0.397 56.255 55.803 0.091 0.000 1.000 277 Q CB 0.226 28.987 28.738 0.038 0.000 1.634 277 Q HN 0.816 nan 8.270 nan 0.000 0.571 278 E N 0.573 120.820 120.200 0.078 0.000 2.045 278 E HA -0.138 4.212 4.350 0.000 0.000 0.190 278 E C 1.458 178.074 176.600 0.027 0.000 0.968 278 E CA 1.330 57.753 56.400 0.039 0.000 0.813 278 E CB -0.629 29.084 29.700 0.023 0.000 0.780 278 E HN 0.513 nan 8.360 nan 0.000 0.455 279 K N -0.619 119.787 120.400 0.011 0.000 3.540 279 K HA -0.306 4.014 4.320 0.000 0.000 0.273 279 K C 0.774 177.382 176.600 0.012 0.000 0.960 279 K CA 2.254 58.547 56.287 0.010 0.000 1.034 279 K CB -2.174 30.332 32.500 0.009 0.000 1.603 279 K HN 0.667 nan 8.250 nan 0.000 0.447 280 K N 0.145 120.554 120.400 0.015 0.000 2.156 280 K HA 0.694 5.014 4.320 0.000 0.000 0.250 280 K C -0.444 176.171 176.600 0.025 0.000 0.955 280 K CA -1.006 55.292 56.287 0.019 0.000 0.855 280 K CB 1.290 33.801 32.500 0.019 0.000 1.101 280 K HN 0.056 nan 8.250 nan 0.000 0.434 281 L N 1.578 122.819 121.223 0.029 0.000 2.329 281 L HA 0.369 4.709 4.340 0.000 0.000 0.279 281 L C -0.768 176.135 176.870 0.055 0.000 1.014 281 L CA -0.406 54.458 54.840 0.039 0.000 0.814 281 L CB 1.675 43.754 42.059 0.034 0.000 1.257 281 L HN 0.662 nan 8.230 nan 0.000 0.424 282 c N 1.040 119.682 118.600 0.070 0.000 2.355 282 c HA 0.605 5.175 4.570 0.000 0.000 0.332 282 c C 0.501 174.673 174.090 0.137 0.000 1.255 282 c CA -0.576 55.817 56.329 0.106 0.000 1.792 282 c CB 1.304 43.875 42.510 0.102 0.000 2.300 282 c HN 0.782 nan 8.230 nan 0.000 0.515 283 T N 4.618 119.294 114.554 0.204 0.000 2.869 283 T HA 0.384 4.734 4.350 0.000 0.000 0.295 283 T C 0.093 174.958 174.700 0.275 0.000 0.987 283 T CA -0.054 62.193 62.100 0.244 0.000 1.109 283 T CB 0.339 69.393 68.868 0.310 0.000 0.932 283 T HN 0.372 nan 8.240 nan 0.000 0.518 284 L N 1.679 122.984 121.223 0.137 0.000 2.439 284 L HA 0.564 4.904 4.340 0.000 0.000 0.259 284 L C 1.000 177.823 176.870 -0.079 0.000 1.129 284 L CA -0.884 53.976 54.840 0.033 0.000 0.803 284 L CB 0.547 42.652 42.059 0.077 0.000 1.161 284 L HN 0.699 nan 8.230 nan 0.000 0.462 285 A N 3.245 125.970 122.820 -0.159 0.000 3.003 285 A HA 0.536 4.856 4.320 0.000 0.000 0.301 285 A C -0.027 177.645 177.584 0.147 0.000 1.280 285 A CA -0.148 51.865 52.037 -0.041 0.000 0.973 285 A CB -0.596 18.354 19.000 -0.084 0.000 1.110 285 A HN 0.510 nan 8.150 nan 0.000 0.590 286 I N 0.168 120.759 120.570 0.035 0.000 2.500 286 I HA 0.337 4.507 4.170 0.000 0.000 0.286 286 I C -0.964 175.171 176.117 0.030 0.000 1.063 286 I CA -0.556 60.809 61.300 0.107 0.000 1.062 286 I CB 1.722 39.746 38.000 0.041 0.000 1.223 286 I HN 0.252 nan 8.210 nan 0.000 0.435 287 H N 3.372 122.481 119.070 0.065 0.000 2.670 287 H HA 0.719 5.275 4.556 0.000 0.000 0.361 287 H C -0.230 175.153 175.328 0.091 0.000 1.169 287 H CA -0.395 55.720 56.048 0.111 0.000 1.198 287 H CB 2.144 32.004 29.762 0.163 0.000 1.700 287 H HN 0.690 nan 8.280 nan 0.000 0.542 288 A N 2.675 125.625 122.820 0.217 0.000 2.260 288 A HA 0.569 4.889 4.320 0.000 0.000 0.308 288 A C -0.690 176.989 177.584 0.159 0.000 1.254 288 A CA -0.370 51.740 52.037 0.121 0.000 0.874 288 A CB -0.221 18.875 19.000 0.159 0.000 1.153 288 A HN 0.641 nan 8.150 nan 0.000 0.527 289 M N 3.013 122.657 119.600 0.074 0.000 2.238 289 M HA 0.287 4.767 4.480 0.000 0.000 0.278 289 M C -1.997 174.319 176.300 0.025 0.000 1.040 289 M CA -0.143 55.207 55.300 0.083 0.000 0.969 289 M CB 1.934 34.598 32.600 0.106 0.000 1.694 289 M HN 0.577 nan 8.290 nan 0.000 0.472 290 D N 5.957 126.377 120.400 0.034 0.000 2.365 290 D HA 0.346 4.986 4.640 0.000 0.000 0.237 290 D C -0.518 175.798 176.300 0.027 0.000 1.190 290 D CA 0.260 54.270 54.000 0.017 0.000 0.867 290 D CB 0.925 41.739 40.800 0.022 0.000 1.050 290 D HN 0.598 nan 8.370 nan 0.000 0.491 291 I N 5.341 125.924 120.570 0.022 0.000 2.291 291 I HA 0.157 4.327 4.170 0.000 0.000 0.290 291 I C -2.039 174.098 176.117 0.033 0.000 1.050 291 I CA -1.840 59.481 61.300 0.035 0.000 1.245 291 I CB 1.018 39.044 38.000 0.042 0.000 1.405 291 I HN 0.001 nan 8.210 nan 0.000 0.478 292 P HA 0.298 nan 4.420 nan 0.000 0.274 292 P C -2.536 174.781 177.300 0.029 0.000 1.231 292 P CA -1.579 61.537 63.100 0.027 0.000 0.790 292 P CB -0.174 31.539 31.700 0.023 0.000 0.951 293 P HA 0.057 nan 4.420 nan 0.000 0.272 293 P C -1.752 175.561 177.300 0.022 0.000 1.248 293 P CA -0.732 62.384 63.100 0.025 0.000 0.799 293 P CB -1.134 30.578 31.700 0.020 0.000 0.997 294 P HA -0.061 nan 4.420 nan 0.000 0.225 294 P C 1.340 178.656 177.300 0.028 0.000 1.156 294 P CA 1.338 64.449 63.100 0.019 0.000 0.787 294 P CB -0.409 31.299 31.700 0.013 0.000 0.802 295 T N -0.680 113.895 114.554 0.035 0.000 2.622 295 T HA -0.054 4.296 4.350 0.000 0.000 0.266 295 T C 1.293 176.026 174.700 0.055 0.000 1.047 295 T CA 1.778 63.907 62.100 0.049 0.000 1.159 295 T CB -0.945 67.959 68.868 0.061 0.000 0.863 295 T HN 0.183 nan 8.240 nan 0.000 0.422 296 G N 1.273 110.103 108.800 0.051 0.000 2.525 296 G HA2 0.469 4.429 3.960 0.000 0.000 0.287 296 G HA3 0.469 4.429 3.960 0.000 0.000 0.287 296 G C -2.720 172.207 174.900 0.045 0.000 1.350 296 G CA -1.178 43.953 45.100 0.052 0.000 1.039 296 G HN 0.146 nan 8.290 nan 0.000 0.513 297 P HA 0.340 nan 4.420 nan 0.000 0.271 297 P C -0.508 176.833 177.300 0.067 0.000 1.216 297 P CA 0.382 63.506 63.100 0.040 0.000 0.776 297 P CB 1.357 33.077 31.700 0.032 0.000 0.881 298 T N 1.395 115.987 114.554 0.064 0.000 2.894 298 T HA 0.318 4.668 4.350 0.000 0.000 0.309 298 T C -1.300 173.466 174.700 0.110 0.000 1.208 298 T CA -0.417 61.758 62.100 0.125 0.000 1.016 298 T CB 0.641 69.581 68.868 0.121 0.000 1.192 298 T HN 0.197 nan 8.240 nan 0.000 0.491 299 W N 1.466 122.792 121.300 0.042 0.000 2.303 299 W HA 0.637 5.297 4.660 -0.000 0.000 0.334 299 W C 0.110 176.632 176.519 0.004 0.000 1.197 299 W CA -0.318 57.049 57.345 0.036 0.000 1.262 299 W CB 0.803 30.283 29.460 0.034 0.000 1.153 299 W HN 0.761 nan 8.180 nan 0.000 0.596 300 A N 4.110 127.069 122.820 0.231 0.000 2.310 300 A HA 0.639 4.959 4.320 0.000 0.000 0.304 300 A C -1.290 176.325 177.584 0.051 0.000 1.231 300 A CA -0.746 51.365 52.037 0.123 0.000 0.799 300 A CB 0.054 19.120 19.000 0.111 0.000 1.162 300 A HN 0.617 nan 8.150 nan 0.000 0.486 301 L N 3.662 124.830 121.223 -0.092 0.000 2.295 301 L HA 0.546 4.886 4.340 0.000 0.000 0.288 301 L C 1.030 177.856 176.870 -0.074 0.000 1.079 301 L CA -0.104 54.583 54.840 -0.255 0.000 0.830 301 L CB 0.757 42.329 42.059 -0.812 0.000 1.200 301 L HN 0.789 nan 8.230 nan 0.000 0.438 302 G N 1.161 109.987 108.800 0.044 0.000 3.039 302 G HA2 0.513 4.473 3.960 0.000 0.000 0.159 302 G HA3 0.513 4.473 3.960 0.000 0.000 0.159 302 G C 0.971 175.971 174.900 0.166 0.000 1.284 302 G CA 0.119 45.276 45.100 0.096 0.000 0.996 302 G HN 0.571 nan 8.290 nan 0.000 0.592 303 A N -0.637 122.299 122.820 0.194 0.000 1.906 303 A HA -0.222 4.098 4.320 0.000 0.000 0.222 303 A C 2.426 180.161 177.584 0.252 0.000 1.282 303 A CA 3.573 55.758 52.037 0.247 0.000 0.675 303 A CB -1.683 17.488 19.000 0.284 0.000 0.838 303 A HN 0.627 nan 8.150 nan 0.000 0.469 304 T N -1.610 113.098 114.554 0.256 0.000 2.699 304 T HA -0.176 4.174 4.350 0.000 0.000 0.268 304 T C 1.612 176.430 174.700 0.197 0.000 1.036 304 T CA 1.769 64.012 62.100 0.238 0.000 1.147 304 T CB -0.362 68.669 68.868 0.272 0.000 0.862 304 T HN 0.481 nan 8.240 nan 0.000 0.446 305 F N 1.055 121.028 119.950 0.038 0.000 2.147 305 F HA 0.218 4.745 4.527 0.000 0.000 0.291 305 F C 1.926 177.719 175.800 -0.012 0.000 1.093 305 F CA 0.596 58.589 58.000 -0.012 0.000 1.263 305 F CB -0.217 38.702 39.000 -0.135 0.000 1.036 305 F HN -0.005 nan 8.300 nan 0.000 0.481 306 I N 0.309 121.006 120.570 0.212 0.000 2.657 306 I HA -0.262 3.908 4.170 0.000 0.000 0.261 306 I C 2.211 178.297 176.117 -0.052 0.000 1.212 306 I CA 0.957 62.279 61.300 0.036 0.000 1.453 306 I CB -0.476 37.429 38.000 -0.158 0.000 1.092 306 I HN 0.137 nan 8.210 nan 0.000 0.452 307 R N 0.667 121.157 120.500 -0.016 0.000 2.115 307 R HA -0.134 4.206 4.340 0.000 0.000 0.226 307 R C 2.232 178.454 176.300 -0.129 0.000 1.100 307 R CA 1.045 57.127 56.100 -0.031 0.000 0.980 307 R CB -0.074 30.248 30.300 0.037 0.000 0.875 307 R HN 0.275 nan 8.270 nan 0.000 0.445 308 K N -0.484 119.709 120.400 -0.345 0.000 2.242 308 K HA 0.046 4.366 4.320 0.000 0.000 0.200 308 K C -0.524 175.569 176.600 -0.844 0.000 1.050 308 K CA 0.559 56.435 56.287 -0.685 0.000 0.981 308 K CB 0.464 32.301 32.500 -1.105 0.000 0.795 308 K HN -0.118 nan 8.250 nan 0.000 0.477 309 F N 0.741 120.583 119.950 -0.180 0.000 2.434 309 F HA 0.230 4.757 4.527 0.000 0.000 0.355 309 F C -0.535 175.329 175.800 0.106 0.000 1.115 309 F CA -1.468 56.484 58.000 -0.081 0.000 1.010 309 F CB 0.400 39.198 39.000 -0.337 0.000 1.234 309 F HN -0.106 nan 8.300 nan 0.000 0.439 310 Y N 2.507 122.936 120.300 0.214 0.000 2.811 310 Y HA 0.153 4.703 4.550 -0.000 0.000 0.334 310 Y C 0.324 176.369 175.900 0.243 0.000 1.247 310 Y CA 0.721 58.953 58.100 0.220 0.000 1.526 310 Y CB 0.391 38.950 38.460 0.165 0.000 1.284 310 Y HN 0.583 nan 8.280 nan 0.000 0.586 311 T N 7.168 121.659 114.554 -0.105 0.000 2.824 311 T HA 0.235 4.585 4.350 0.000 0.000 0.282 311 T C -1.102 173.353 174.700 -0.409 0.000 0.993 311 T CA -0.855 61.138 62.100 -0.178 0.000 0.967 311 T CB 1.092 69.812 68.868 -0.246 0.000 0.960 311 T HN 0.621 nan 8.240 nan 0.000 0.441 312 E N 2.378 122.217 120.200 -0.602 0.000 2.158 312 E HA 0.393 4.743 4.350 0.000 0.000 0.271 312 E C -1.246 174.800 176.600 -0.924 0.000 0.911 312 E CA -0.705 55.310 56.400 -0.641 0.000 0.767 312 E CB 0.729 29.923 29.700 -0.843 0.000 1.120 312 E HN 0.448 nan 8.360 nan 0.000 0.405 313 F N 3.288 122.740 119.950 -0.830 0.000 2.309 313 F HA 0.164 4.691 4.527 0.000 0.000 0.366 313 F C 0.484 175.889 175.800 -0.658 0.000 1.104 313 F CA -0.730 56.608 58.000 -1.105 0.000 1.179 313 F CB 0.590 38.358 39.000 -2.054 0.000 1.437 313 F HN 0.312 nan 8.300 nan 0.000 0.528 314 D N 2.830 123.123 120.400 -0.179 0.000 2.382 314 D HA 0.069 4.709 4.640 0.000 0.000 0.259 314 D C 1.057 177.491 176.300 0.224 0.000 1.224 314 D CA 0.378 54.357 54.000 -0.035 0.000 0.894 314 D CB 0.723 41.449 40.800 -0.124 0.000 1.127 314 D HN 0.512 nan 8.370 nan 0.000 0.487 315 R N 2.849 123.478 120.500 0.216 0.000 2.365 315 R HA 0.115 4.455 4.340 0.000 0.000 0.223 315 R C 1.821 178.246 176.300 0.208 0.000 0.899 315 R CA -0.184 56.110 56.100 0.323 0.000 1.059 315 R CB 0.591 31.147 30.300 0.427 0.000 1.086 315 R HN 0.339 nan 8.270 nan 0.000 0.522 316 R N 0.469 121.043 120.500 0.122 0.000 2.090 316 R HA 0.076 4.416 4.340 0.000 0.000 0.219 316 R C 0.905 177.225 176.300 0.033 0.000 1.100 316 R CA 0.890 57.034 56.100 0.073 0.000 0.991 316 R CB 0.221 30.544 30.300 0.038 0.000 0.893 316 R HN 0.174 nan 8.270 nan 0.000 0.443 317 N N 0.936 119.635 118.700 -0.002 0.000 2.280 317 N HA -0.016 4.724 4.740 0.000 0.000 0.192 317 N C -0.440 175.063 175.510 -0.012 0.000 1.109 317 N CA 0.006 53.033 53.050 -0.038 0.000 0.855 317 N CB 0.240 38.656 38.487 -0.118 0.000 0.974 317 N HN 0.245 nan 8.380 nan 0.000 0.482 318 N N 1.322 120.050 118.700 0.047 0.000 2.725 318 N HA -0.175 4.565 4.740 0.000 0.000 0.251 318 N C -0.778 174.781 175.510 0.082 0.000 1.031 318 N CA 0.771 53.857 53.050 0.059 0.000 0.720 318 N CB -0.410 38.054 38.487 -0.039 0.000 0.930 318 N HN 0.544 nan 8.380 nan 0.000 0.543 319 R N -0.838 119.737 120.500 0.125 0.000 2.869 319 R HA 0.766 5.106 4.340 0.000 0.000 0.263 319 R C -0.510 175.854 176.300 0.107 0.000 1.066 319 R CA -0.820 55.344 56.100 0.105 0.000 0.960 319 R CB 1.016 31.333 30.300 0.029 0.000 1.221 319 R HN 0.001 nan 8.270 nan 0.000 0.474 320 I N 0.455 121.006 120.570 -0.032 0.000 2.404 320 I HA 0.586 4.756 4.170 0.000 0.000 0.293 320 I C -0.155 175.644 176.117 -0.531 0.000 0.992 320 I CA -0.952 60.097 61.300 -0.419 0.000 1.149 320 I CB 2.228 39.880 38.000 -0.580 0.000 1.315 320 I HN 0.861 nan 8.210 nan 0.000 0.446 321 G N 5.364 113.710 108.800 -0.756 0.000 2.590 321 G HA2 0.713 4.673 3.960 0.000 0.000 0.310 321 G HA3 0.713 4.673 3.960 0.000 0.000 0.310 321 G C -1.354 173.132 174.900 -0.689 0.000 1.347 321 G CA -0.236 44.298 45.100 -0.943 0.000 0.963 321 G HN 0.261 nan 8.290 nan 0.000 0.494 322 F N 0.755 120.658 119.950 -0.078 0.000 2.507 322 F HA 0.839 5.366 4.527 0.000 0.000 0.327 322 F C 0.538 176.395 175.800 0.095 0.000 1.068 322 F CA -0.810 57.197 58.000 0.011 0.000 0.965 322 F CB 2.608 41.374 39.000 -0.389 0.000 1.192 322 F HN 0.704 nan 8.300 nan 0.000 0.476 323 A N 2.163 125.118 122.820 0.224 0.000 2.604 323 A HA 0.546 4.866 4.320 0.000 0.000 0.295 323 A C -1.341 176.368 177.584 0.209 0.000 1.067 323 A CA -0.801 51.215 52.037 -0.034 0.000 0.683 323 A CB 1.196 19.714 19.000 -0.804 0.000 1.281 323 A HN 0.735 nan 8.150 nan 0.000 0.407 324 L N 1.487 122.850 121.223 0.233 0.000 2.615 324 L HA 0.192 4.532 4.340 0.000 0.000 0.284 324 L C 1.028 177.995 176.870 0.162 0.000 1.237 324 L CA 0.361 55.325 54.840 0.206 0.000 0.905 324 L CB 0.673 42.808 42.059 0.127 0.000 1.149 324 L HN 0.976 nan 8.230 nan 0.000 0.499 325 A N 6.775 129.676 122.820 0.136 0.000 2.257 325 A HA 0.677 4.997 4.320 0.000 0.000 0.289 325 A C 0.079 177.770 177.584 0.178 0.000 1.095 325 A CA -0.466 51.724 52.037 0.255 0.000 0.836 325 A CB 0.940 20.146 19.000 0.342 0.000 1.111 325 A HN 0.821 nan 8.150 nan 0.000 0.497 326 R N 0.000 120.627 120.500 0.212 0.000 2.786 326 R HA 0.000 4.340 4.340 0.000 0.000 0.208 326 R CA 0.000 56.175 56.100 0.125 0.000 0.921 326 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535