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 1oh4_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARYVLAEEVD FSSPEEVKNW WNSGTWQAEF GSPDIEWNGE VGNGALQLNV DATA SEQUENCE KLPGKSDWEE VRVARKFERL SECEILEYDI YIPNVEGLKG RLRPYAVLNP DATA SEQUENCE GWVKIGLDMN NANVESAEII TFGGKEYRRF HVRIEFDRTA GVKELHIGVV DATA SEQUENCE GDHLRYDGPI FIDNVRLYKR TGGM 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.382 177.584 -0.337 0.000 1.274 3 A CA 0.000 51.881 52.037 -0.261 0.000 0.836 3 A CB 0.000 18.820 19.000 -0.301 0.000 0.831 4 R N 0.680 120.931 120.500 -0.415 0.000 2.664 4 R HA 0.736 5.071 4.340 -0.008 0.000 0.286 4 R C -1.556 174.466 176.300 -0.463 0.000 0.967 4 R CA -0.456 55.473 56.100 -0.284 0.000 0.933 4 R CB 1.646 31.873 30.300 -0.122 0.000 1.146 4 R HN 0.684 nan 8.270 nan 0.000 0.468 5 Y N 0.250 120.548 120.300 -0.004 0.000 2.499 5 Y HA 0.483 5.029 4.550 -0.007 0.000 0.347 5 Y C -0.087 175.900 175.900 0.145 0.000 0.987 5 Y CA -1.048 57.082 58.100 0.050 0.000 1.044 5 Y CB 2.150 40.609 38.460 -0.002 0.000 1.245 5 Y HN 0.282 nan 8.280 nan 0.000 0.461 6 V N 0.409 120.532 119.914 0.349 0.000 2.864 6 V HA 0.599 4.714 4.120 -0.008 0.000 0.314 6 V C -0.881 175.348 176.094 0.225 0.000 1.073 6 V CA -1.290 61.176 62.300 0.277 0.000 0.956 6 V CB 1.868 33.765 31.823 0.123 0.000 1.023 6 V HN 0.628 nan 8.190 nan 0.000 0.435 7 L N 3.648 124.876 121.223 0.009 0.000 2.477 7 L HA 0.567 4.903 4.340 -0.008 0.000 0.272 7 L C 1.094 177.862 176.870 -0.170 0.000 1.157 7 L CA 1.334 55.953 54.840 -0.367 0.000 0.889 7 L CB 0.731 42.594 42.059 -0.325 0.000 1.158 7 L HN 0.995 nan 8.230 nan 0.000 0.473 8 A N 4.542 127.252 122.820 -0.183 0.000 1.973 8 A HA 0.260 4.575 4.320 -0.008 0.000 0.210 8 A C 0.465 178.006 177.584 -0.072 0.000 1.200 8 A CA 0.387 52.376 52.037 -0.080 0.000 0.707 8 A CB 0.090 19.063 19.000 -0.045 0.000 0.862 8 A HN 0.686 nan 8.150 nan 0.000 0.461 9 E N -0.720 119.405 120.200 -0.125 0.000 2.343 9 E HA 0.493 4.838 4.350 -0.008 0.000 0.278 9 E C -1.547 175.005 176.600 -0.081 0.000 0.910 9 E CA -0.417 55.954 56.400 -0.049 0.000 0.757 9 E CB 2.143 31.830 29.700 -0.022 0.000 1.218 9 E HN 0.402 nan 8.360 nan 0.000 0.435 10 E N 1.439 121.644 120.200 0.007 0.000 2.321 10 E HA 0.422 4.768 4.350 -0.008 0.000 0.278 10 E C -1.822 174.810 176.600 0.053 0.000 0.902 10 E CA -0.647 55.761 56.400 0.013 0.000 0.758 10 E CB 2.077 31.764 29.700 -0.020 0.000 1.213 10 E HN 0.177 nan 8.360 nan 0.000 0.426 11 V N 4.454 124.392 119.914 0.040 0.000 2.407 11 V HA 0.253 4.369 4.120 -0.008 0.000 0.291 11 V C -0.512 175.438 176.094 -0.241 0.000 1.018 11 V CA -0.579 61.638 62.300 -0.137 0.000 0.842 11 V CB 1.552 33.283 31.823 -0.152 0.000 0.996 11 V HN 0.765 nan 8.190 nan 0.000 0.426 12 D N 3.625 123.925 120.400 -0.167 0.000 2.398 12 D HA 0.197 4.832 4.640 -0.008 0.000 0.210 12 D C 0.406 176.808 176.300 0.171 0.000 1.094 12 D CA 0.061 54.078 54.000 0.029 0.000 0.839 12 D CB 0.280 41.128 40.800 0.080 0.000 0.963 12 D HN 0.519 nan 8.370 nan 0.000 0.506 13 F N 0.554 120.596 119.950 0.154 0.000 3.039 13 F HA -0.265 4.258 4.527 -0.006 0.000 0.287 13 F C 1.669 177.686 175.800 0.362 0.000 0.956 13 F CA 0.060 58.197 58.000 0.228 0.000 0.971 13 F CB -2.676 36.432 39.000 0.180 0.000 0.943 13 F HN -0.150 nan 8.300 nan 0.000 0.766 14 S N -1.004 114.879 115.700 0.305 0.000 2.383 14 S HA -0.103 4.363 4.470 -0.008 0.000 0.229 14 S C 1.103 175.836 174.600 0.221 0.000 1.030 14 S CA 1.288 59.642 58.200 0.257 0.000 1.002 14 S CB -0.008 63.256 63.200 0.107 0.000 0.829 14 S HN 0.789 nan 8.310 nan 0.000 0.467 15 S N -1.157 114.497 115.700 -0.078 0.000 2.638 15 S HA 0.493 4.958 4.470 -0.008 0.000 0.274 15 S C -2.958 170.974 174.600 -1.114 0.000 1.157 15 S CA -1.331 56.408 58.200 -0.769 0.000 0.826 15 S CB 1.375 64.308 63.200 -0.445 0.000 1.139 15 S HN -0.188 nan 8.310 nan 0.000 0.474 16 P HA -0.029 nan 4.420 nan 0.000 0.221 16 P C 1.124 178.269 177.300 -0.259 0.000 1.145 16 P CA 0.942 63.654 63.100 -0.647 0.000 0.795 16 P CB 0.070 31.525 31.700 -0.407 0.000 0.775 17 E N -0.216 119.838 120.200 -0.242 0.000 2.204 17 E HA -0.221 4.125 4.350 -0.008 0.000 0.195 17 E C 1.867 178.456 176.600 -0.018 0.000 0.990 17 E CA 1.031 57.370 56.400 -0.101 0.000 0.821 17 E CB -0.269 29.372 29.700 -0.098 0.000 0.750 17 E HN 0.334 nan 8.360 nan 0.000 0.477 18 E N 0.764 120.971 120.200 0.013 0.000 2.204 18 E HA -0.097 4.248 4.350 -0.008 0.000 0.194 18 E C 1.926 178.706 176.600 0.300 0.000 0.989 18 E CA 0.560 57.039 56.400 0.131 0.000 0.824 18 E CB -0.130 29.652 29.700 0.136 0.000 0.756 18 E HN -0.002 nan 8.360 nan 0.000 0.477 19 V N 2.171 122.254 119.914 0.282 0.000 2.594 19 V HA -0.260 3.855 4.120 -0.008 0.000 0.253 19 V C 2.277 178.560 176.094 0.316 0.000 1.069 19 V CA 2.111 64.626 62.300 0.357 0.000 1.082 19 V CB -0.842 31.136 31.823 0.258 0.000 0.680 19 V HN 0.471 nan 8.190 nan 0.000 0.469 20 K N 0.469 120.981 120.400 0.186 0.000 2.360 20 K HA -0.172 4.143 4.320 -0.008 0.000 0.201 20 K C 1.334 178.017 176.600 0.140 0.000 1.046 20 K CA 1.646 58.013 56.287 0.133 0.000 0.945 20 K CB -0.428 32.109 32.500 0.060 0.000 0.750 20 K HN 0.430 nan 8.250 nan 0.000 0.464 21 N N -0.030 118.761 118.700 0.152 0.000 2.467 21 N HA -0.015 4.720 4.740 -0.008 0.000 0.184 21 N C -0.615 174.838 175.510 -0.096 0.000 1.106 21 N CA 0.553 53.598 53.050 -0.007 0.000 0.892 21 N CB 0.077 38.469 38.487 -0.159 0.000 0.969 21 N HN 0.233 nan 8.380 nan 0.000 0.454 22 W N 0.709 122.073 121.300 0.108 0.000 2.551 22 W HA 0.424 5.079 4.660 -0.009 0.000 0.330 22 W C -0.222 176.394 176.519 0.163 0.000 1.063 22 W CA -1.033 56.342 57.345 0.049 0.000 1.222 22 W CB 0.514 29.985 29.460 0.019 0.000 1.349 22 W HN -0.035 nan 8.180 nan 0.000 0.536 23 W N 2.353 123.716 121.300 0.105 0.000 2.962 23 W HA 0.505 5.159 4.660 -0.010 0.000 0.341 23 W C -0.704 175.831 176.519 0.027 0.000 1.155 23 W CA -1.274 56.088 57.345 0.028 0.000 1.165 23 W CB 0.663 30.108 29.460 -0.026 0.000 1.435 23 W HN 0.245 nan 8.180 nan 0.000 0.546 24 N N 1.405 120.195 118.700 0.150 0.000 2.405 24 N HA 0.059 4.795 4.740 -0.008 0.000 0.260 24 N C 0.509 176.166 175.510 0.246 0.000 1.152 24 N CA 0.588 53.643 53.050 0.009 0.000 0.948 24 N CB 1.273 39.626 38.487 -0.225 0.000 1.111 24 N HN 0.611 nan 8.380 nan 0.000 0.485 25 S N 1.856 117.697 115.700 0.235 0.000 2.557 25 S HA 0.415 4.881 4.470 -0.008 0.000 0.223 25 S C 0.800 175.649 174.600 0.414 0.000 0.969 25 S CA 0.230 58.675 58.200 0.409 0.000 0.927 25 S CB -0.350 63.128 63.200 0.463 0.000 0.806 25 S HN 0.874 nan 8.310 nan 0.000 0.489 26 G N 0.385 109.420 108.800 0.392 0.000 2.353 26 G HA2 0.301 4.256 3.960 -0.008 0.000 0.615 26 G HA3 0.301 4.256 3.960 -0.008 0.000 0.615 26 G C -0.592 174.551 174.900 0.406 0.000 1.280 26 G CA -0.340 44.982 45.100 0.370 0.000 1.000 26 G HN 1.216 nan 8.290 nan 0.000 0.516 27 T N -2.936 111.823 114.554 0.341 0.000 2.841 27 T HA 0.759 5.105 4.350 -0.008 0.000 0.296 27 T C -1.412 173.527 174.700 0.399 0.000 1.166 27 T CA -0.379 61.893 62.100 0.287 0.000 1.007 27 T CB 2.557 71.522 68.868 0.162 0.000 1.253 27 T HN 1.825 nan 8.240 nan 0.000 0.511 28 W N 1.785 123.168 121.300 0.137 0.000 3.036 28 W HA 0.285 4.949 4.660 0.006 0.000 0.337 28 W C -0.600 175.992 176.519 0.120 0.000 1.055 28 W CA -0.658 56.780 57.345 0.155 0.000 1.248 28 W CB 1.089 30.705 29.460 0.260 0.000 1.335 28 W HN 1.096 nan 8.180 nan 0.000 0.446 29 Q N 1.990 121.539 119.800 -0.417 0.000 2.481 29 Q HA -0.208 4.128 4.340 -0.008 0.000 0.272 29 Q C -0.300 175.629 176.000 -0.119 0.000 1.157 29 Q CA 1.534 57.173 55.803 -0.273 0.000 0.935 29 Q CB -1.589 27.034 28.738 -0.191 0.000 1.338 29 Q HN 0.487 nan 8.270 nan 0.000 0.494 30 A N -0.359 122.404 122.820 -0.095 0.000 2.564 30 A HA 0.765 5.081 4.320 -0.008 0.000 0.291 30 A C -1.426 176.108 177.584 -0.083 0.000 1.102 30 A CA -0.852 51.130 52.037 -0.091 0.000 0.660 30 A CB 1.557 20.494 19.000 -0.105 0.000 1.283 30 A HN 0.088 nan 8.150 nan 0.000 0.430 31 E N -0.703 119.436 120.200 -0.103 0.000 2.393 31 E HA 0.691 5.037 4.350 -0.008 0.000 0.273 31 E C -1.542 174.986 176.600 -0.120 0.000 0.918 31 E CA -0.373 55.997 56.400 -0.051 0.000 0.773 31 E CB 1.374 31.071 29.700 -0.004 0.000 1.275 31 E HN 0.411 nan 8.360 nan 0.000 0.451 32 F N 0.616 120.569 119.950 0.005 0.000 2.375 32 F HA 0.551 5.070 4.527 -0.014 0.000 0.333 32 F C 1.375 177.166 175.800 -0.016 0.000 1.104 32 F CA 0.034 58.031 58.000 -0.005 0.000 1.149 32 F CB 1.116 40.122 39.000 0.010 0.000 1.190 32 F HN 0.511 nan 8.300 nan 0.000 0.533 33 G N 0.167 109.071 108.800 0.174 0.000 2.508 33 G HA2 0.378 4.333 3.960 -0.008 0.000 0.278 33 G HA3 0.378 4.333 3.960 -0.008 0.000 0.278 33 G C -1.070 173.885 174.900 0.092 0.000 1.389 33 G CA -0.449 44.706 45.100 0.091 0.000 1.050 33 G HN 0.557 nan 8.290 nan 0.000 0.522 34 S N 0.605 116.333 115.700 0.047 0.000 2.707 34 S HA 0.581 5.047 4.470 -0.008 0.000 0.303 34 S C -2.314 172.299 174.600 0.022 0.000 1.132 34 S CA -1.108 57.110 58.200 0.030 0.000 1.046 34 S CB 1.172 64.386 63.200 0.023 0.000 1.004 34 S HN 0.550 nan 8.310 nan 0.000 0.483 35 P HA 0.281 nan 4.420 nan 0.000 0.272 35 P C 0.171 177.478 177.300 0.012 0.000 1.223 35 P CA -0.336 62.771 63.100 0.011 0.000 0.784 35 P CB 0.608 32.316 31.700 0.015 0.000 0.923 36 D N 1.346 121.725 120.400 -0.036 0.000 2.103 36 D HA -0.067 4.569 4.640 -0.008 0.000 0.199 36 D C 0.514 176.780 176.300 -0.057 0.000 0.978 36 D CA 1.224 55.173 54.000 -0.085 0.000 0.829 36 D CB -0.327 40.198 40.800 -0.459 0.000 0.981 36 D HN 0.400 nan 8.370 nan 0.000 0.464 37 I N 0.253 120.768 120.570 -0.092 0.000 2.533 37 I HA 0.368 4.533 4.170 -0.008 0.000 0.290 37 I C -0.635 175.478 176.117 -0.006 0.000 1.056 37 I CA -0.847 60.419 61.300 -0.055 0.000 1.057 37 I CB 2.339 40.293 38.000 -0.077 0.000 1.240 37 I HN 0.081 nan 8.210 nan 0.000 0.423 38 E N 3.846 124.049 120.200 0.004 0.000 2.445 38 E HA 0.286 4.631 4.350 -0.008 0.000 0.279 38 E C -1.856 174.815 176.600 0.117 0.000 1.018 38 E CA -0.985 55.459 56.400 0.075 0.000 0.816 38 E CB 1.549 31.295 29.700 0.077 0.000 1.356 38 E HN 0.430 nan 8.360 nan 0.000 0.462 39 W N 2.239 123.533 121.300 -0.009 0.000 2.202 39 W HA 0.352 5.006 4.660 -0.009 0.000 0.332 39 W C -0.361 176.168 176.519 0.017 0.000 1.263 39 W CA -0.002 57.339 57.345 -0.007 0.000 1.223 39 W CB 0.950 30.426 29.460 0.026 0.000 1.128 39 W HN 0.516 nan 8.180 nan 0.000 0.573 40 N N 2.964 121.269 118.700 -0.658 0.000 2.399 40 N HA 0.262 4.997 4.740 -0.008 0.000 0.284 40 N C 0.262 174.928 175.510 -1.406 0.000 1.025 40 N CA -0.059 52.578 53.050 -0.687 0.000 0.885 40 N CB 1.865 40.213 38.487 -0.232 0.000 1.339 40 N HN 0.711 nan 8.380 nan 0.000 0.487 41 G N 1.857 109.871 108.800 -1.310 0.000 3.042 41 G HA2 -0.063 3.892 3.960 -0.008 0.000 0.212 41 G HA3 -0.063 3.892 3.960 -0.008 0.000 0.212 41 G C 1.008 175.574 174.900 -0.557 0.000 1.166 41 G CA 0.178 44.520 45.100 -1.262 0.000 0.767 41 G HN 0.619 nan 8.290 nan 0.000 0.546 42 E N -0.199 119.712 120.200 -0.482 0.000 2.099 42 E HA 0.096 4.441 4.350 -0.008 0.000 0.191 42 E C 0.880 177.149 176.600 -0.552 0.000 0.962 42 E CA -0.036 56.150 56.400 -0.356 0.000 0.826 42 E CB 0.213 29.781 29.700 -0.219 0.000 0.788 42 E HN 0.050 nan 8.360 nan 0.000 0.461 43 V N 1.259 120.694 119.914 -0.798 0.000 2.572 43 V HA 0.283 4.398 4.120 -0.008 0.000 0.291 43 V C 1.161 176.487 176.094 -1.281 0.000 1.039 43 V CA 0.626 62.145 62.300 -1.301 0.000 1.055 43 V CB 0.517 31.405 31.823 -1.558 0.000 0.969 43 V HN 0.620 nan 8.190 nan 0.000 0.482 44 G N 4.440 111.982 108.800 -2.096 0.000 2.203 44 G HA2 -0.363 3.593 3.960 -0.008 0.000 0.263 44 G HA3 -0.363 3.593 3.960 -0.008 0.000 0.263 44 G C 0.635 175.280 174.900 -0.426 0.000 1.012 44 G CA 0.642 45.129 45.100 -1.022 0.000 0.749 44 G HN 1.158 nan 8.290 nan 0.000 0.512 45 N N -1.292 117.159 118.700 -0.414 0.000 2.721 45 N HA -0.104 4.631 4.740 -0.008 0.000 0.249 45 N C 0.607 176.070 175.510 -0.079 0.000 1.072 45 N CA 1.924 54.879 53.050 -0.157 0.000 0.710 45 N CB -0.997 37.479 38.487 -0.019 0.000 0.993 45 N HN 2.409 nan 8.380 nan 0.000 0.547 46 G N -1.249 107.394 108.800 -0.261 0.000 3.438 46 G HA2 0.483 4.439 3.960 -0.008 0.000 0.684 46 G HA3 0.483 4.439 3.960 -0.008 0.000 0.684 46 G C -0.718 174.106 174.900 -0.127 0.000 1.192 46 G CA -0.035 44.960 45.100 -0.174 0.000 1.013 46 G HN 0.888 nan 8.290 nan 0.000 0.530 47 A N 1.467 124.058 122.820 -0.382 0.000 2.609 47 A HA 0.932 5.247 4.320 -0.008 0.000 0.291 47 A C -0.898 176.364 177.584 -0.536 0.000 1.096 47 A CA -0.679 51.147 52.037 -0.353 0.000 0.684 47 A CB 1.818 20.642 19.000 -0.293 0.000 1.282 47 A HN 2.133 nan 8.150 nan 0.000 0.412 48 L N 0.910 121.542 121.223 -0.985 0.000 2.278 48 L HA 0.440 4.775 4.340 -0.008 0.000 0.287 48 L C 0.354 176.988 176.870 -0.393 0.000 1.072 48 L CA 0.336 54.675 54.840 -0.835 0.000 0.819 48 L CB 0.907 42.112 42.059 -1.423 0.000 1.176 48 L HN 0.734 nan 8.230 nan 0.000 0.435 49 Q N 4.273 123.934 119.800 -0.231 0.000 2.303 49 Q HA 0.450 4.786 4.340 -0.008 0.000 0.257 49 Q C -1.582 174.276 176.000 -0.237 0.000 0.941 49 Q CA -0.769 54.862 55.803 -0.287 0.000 0.931 49 Q CB 1.010 29.671 28.738 -0.129 0.000 1.215 49 Q HN 0.577 nan 8.270 nan 0.000 0.437 50 L N 4.315 125.378 121.223 -0.268 0.000 2.287 50 L HA 0.374 4.709 4.340 -0.008 0.000 0.287 50 L C -0.479 176.354 176.870 -0.062 0.000 1.022 50 L CA -0.320 54.493 54.840 -0.045 0.000 0.814 50 L CB 1.364 43.426 42.059 0.005 0.000 1.217 50 L HN 0.580 nan 8.230 nan 0.000 0.420 51 N N 3.196 121.932 118.700 0.059 0.000 2.420 51 N HA 0.413 5.149 4.740 -0.008 0.000 0.249 51 N C -0.440 175.097 175.510 0.045 0.000 1.033 51 N CA -0.152 52.907 53.050 0.015 0.000 0.944 51 N CB 2.001 40.504 38.487 0.026 0.000 1.113 51 N HN 0.410 nan 8.380 nan 0.000 0.502 52 V N -0.115 119.766 119.914 -0.055 0.000 2.919 52 V HA 0.659 4.775 4.120 -0.008 0.000 0.316 52 V C -0.374 175.647 176.094 -0.123 0.000 1.077 52 V CA -0.869 61.358 62.300 -0.122 0.000 0.977 52 V CB 2.218 33.958 31.823 -0.137 0.000 1.039 52 V HN 0.373 nan 8.190 nan 0.000 0.441 53 K N 3.812 124.139 120.400 -0.121 0.000 2.616 53 K HA 0.589 4.905 4.320 -0.008 0.000 0.241 53 K C -1.532 175.015 176.600 -0.089 0.000 0.961 53 K CA -0.402 55.822 56.287 -0.105 0.000 0.942 53 K CB 1.760 34.213 32.500 -0.079 0.000 1.153 53 K HN 0.663 nan 8.250 nan 0.000 0.452 54 L N 4.244 125.432 121.223 -0.058 0.000 2.280 54 L HA 0.319 4.654 4.340 -0.008 0.000 0.287 54 L C -1.792 175.057 176.870 -0.035 0.000 1.023 54 L CA -2.157 52.655 54.840 -0.046 0.000 0.819 54 L CB 1.250 43.300 42.059 -0.014 0.000 1.212 54 L HN 0.253 nan 8.230 nan 0.000 0.420 55 P HA -0.083 nan 4.420 nan 0.000 0.220 55 P C 1.120 178.407 177.300 -0.022 0.000 1.148 55 P CA 1.169 64.246 63.100 -0.038 0.000 0.803 55 P CB 0.348 32.019 31.700 -0.049 0.000 0.782 56 G N -1.063 107.715 108.800 -0.038 0.000 2.136 56 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.242 56 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.242 56 G C 0.997 175.890 174.900 -0.012 0.000 0.989 56 G CA 0.280 45.369 45.100 -0.018 0.000 0.682 56 G HN 0.253 nan 8.290 nan 0.000 0.522 57 K N -0.065 120.291 120.400 -0.074 0.000 2.334 57 K HA 0.247 4.562 4.320 -0.008 0.000 0.195 57 K C 1.389 177.890 176.600 -0.166 0.000 1.045 57 K CA 1.173 57.443 56.287 -0.029 0.000 1.004 57 K CB 0.539 33.030 32.500 -0.015 0.000 0.837 57 K HN 0.933 nan 8.250 nan 0.000 0.510 58 S N 0.581 116.034 115.700 -0.412 0.000 2.697 58 S HA 0.267 4.732 4.470 -0.008 0.000 0.289 58 S C -0.043 174.223 174.600 -0.557 0.000 1.149 58 S CA -0.548 57.418 58.200 -0.390 0.000 0.850 58 S CB 1.744 64.893 63.200 -0.084 0.000 1.151 58 S HN 0.039 nan 8.310 nan 0.000 0.491 59 D N -0.855 119.448 120.400 -0.162 0.000 2.339 59 D HA 0.056 4.691 4.640 -0.008 0.000 0.217 59 D C -0.129 176.252 176.300 0.135 0.000 1.050 59 D CA -0.078 53.929 54.000 0.012 0.000 0.856 59 D CB 0.127 41.042 40.800 0.192 0.000 0.922 59 D HN 0.507 nan 8.370 nan 0.000 0.518 60 W N 1.810 123.097 121.300 -0.021 0.000 2.451 60 W HA 0.332 4.985 4.660 -0.010 0.000 0.285 60 W C -1.584 174.991 176.519 0.093 0.000 1.024 60 W CA -0.466 56.907 57.345 0.048 0.000 1.421 60 W CB 0.869 30.381 29.460 0.087 0.000 1.319 60 W HN -0.183 nan 8.180 nan 0.000 0.366 61 E N 3.476 123.585 120.200 -0.153 0.000 2.183 61 E HA 0.132 4.477 4.350 -0.008 0.000 0.250 61 E C -0.672 175.834 176.600 -0.156 0.000 0.901 61 E CA -0.263 56.089 56.400 -0.080 0.000 0.741 61 E CB 2.371 32.007 29.700 -0.107 0.000 1.182 61 E HN 0.341 nan 8.360 nan 0.000 0.425 62 E N 2.848 123.038 120.200 -0.017 0.000 2.183 62 E HA 0.418 4.763 4.350 -0.008 0.000 0.271 62 E C -0.936 175.672 176.600 0.012 0.000 0.919 62 E CA -0.936 55.464 56.400 -0.001 0.000 0.781 62 E CB 1.574 31.431 29.700 0.262 0.000 1.140 62 E HN 0.282 nan 8.360 nan 0.000 0.402 63 V N 1.486 121.345 119.914 -0.091 0.000 2.769 63 V HA 0.744 4.859 4.120 -0.008 0.000 0.312 63 V C -0.683 175.434 176.094 0.038 0.000 1.061 63 V CA -0.972 61.212 62.300 -0.193 0.000 0.931 63 V CB 1.804 33.150 31.823 -0.796 0.000 1.010 63 V HN 0.754 nan 8.190 nan 0.000 0.433 64 R N 1.912 122.562 120.500 0.250 0.000 2.628 64 R HA 0.843 5.178 4.340 -0.008 0.000 0.288 64 R C -1.209 175.260 176.300 0.283 0.000 0.980 64 R CA -0.467 55.785 56.100 0.255 0.000 0.891 64 R CB 2.348 32.847 30.300 0.331 0.000 1.188 64 R HN 1.131 nan 8.270 nan 0.000 0.450 65 V N -0.039 119.945 119.914 0.117 0.000 2.960 65 V HA 1.032 5.147 4.120 -0.008 0.000 0.315 65 V C -0.901 175.078 176.094 -0.193 0.000 1.087 65 V CA -0.748 61.563 62.300 0.019 0.000 0.982 65 V CB 1.797 33.685 31.823 0.108 0.000 1.039 65 V HN 0.898 nan 8.190 nan 0.000 0.437 66 A N 2.845 125.295 122.820 -0.618 0.000 2.556 66 A HA 0.978 5.293 4.320 -0.008 0.000 0.294 66 A C -0.690 175.945 177.584 -1.582 0.000 1.091 66 A CA -0.966 50.291 52.037 -1.300 0.000 0.704 66 A CB 2.259 19.870 19.000 -2.315 0.000 1.300 66 A HN 1.067 nan 8.150 nan 0.000 0.406 67 R N 0.612 120.226 120.500 -1.478 0.000 2.626 67 R HA 0.388 4.724 4.340 -0.008 0.000 0.274 67 R C -1.268 174.598 176.300 -0.722 0.000 1.031 67 R CA -0.647 54.647 56.100 -1.343 0.000 0.898 67 R CB 1.752 30.724 30.300 -2.213 0.000 1.222 67 R HN 0.800 nan 8.270 nan 0.000 0.455 68 K N 2.369 122.545 120.400 -0.373 0.000 2.350 68 K HA 0.241 4.557 4.320 -0.008 0.000 0.279 68 K C -1.049 175.270 176.600 -0.468 0.000 1.027 68 K CA 0.409 56.572 56.287 -0.206 0.000 0.969 68 K CB 0.521 32.976 32.500 -0.076 0.000 0.954 68 K HN 0.234 nan 8.250 nan 0.000 0.474 69 F N 1.340 121.239 119.950 -0.086 0.000 2.579 69 F HA 0.113 4.636 4.527 -0.008 0.000 0.325 69 F C 1.021 176.806 175.800 -0.025 0.000 1.162 69 F CA -0.753 57.206 58.000 -0.068 0.000 0.946 69 F CB 1.836 40.797 39.000 -0.066 0.000 1.211 69 F HN 0.538 nan 8.300 nan 0.000 0.447 70 E N 1.623 121.912 120.200 0.149 0.000 2.153 70 E HA -0.081 4.264 4.350 -0.008 0.000 0.194 70 E C 1.365 178.024 176.600 0.098 0.000 0.988 70 E CA 1.492 57.946 56.400 0.091 0.000 0.811 70 E CB 0.142 29.874 29.700 0.053 0.000 0.746 70 E HN 0.498 nan 8.360 nan 0.000 0.466 71 R N -0.372 120.197 120.500 0.115 0.000 2.426 71 R HA 0.139 4.475 4.340 -0.008 0.000 0.263 71 R C 1.437 177.787 176.300 0.083 0.000 0.961 71 R CA -0.226 55.922 56.100 0.080 0.000 1.086 71 R CB 0.078 30.413 30.300 0.058 0.000 1.186 71 R HN 0.097 nan 8.270 nan 0.000 0.537 72 L N 0.937 122.226 121.223 0.110 0.000 2.083 72 L HA -0.176 4.159 4.340 -0.008 0.000 0.209 72 L C 2.032 178.981 176.870 0.132 0.000 1.083 72 L CA 1.959 56.865 54.840 0.109 0.000 0.752 72 L CB -0.336 41.796 42.059 0.122 0.000 0.899 72 L HN 0.201 nan 8.230 nan 0.000 0.433 73 S N -1.780 113.984 115.700 0.107 0.000 2.507 73 S HA -0.143 4.322 4.470 -0.008 0.000 0.235 73 S C 1.546 176.200 174.600 0.090 0.000 0.988 73 S CA 1.099 59.360 58.200 0.103 0.000 0.944 73 S CB -0.564 62.682 63.200 0.077 0.000 0.762 73 S HN 0.672 nan 8.310 nan 0.000 0.526 74 E N -0.215 120.030 120.200 0.076 0.000 2.447 74 E HA 0.174 4.519 4.350 -0.008 0.000 0.195 74 E C -0.018 176.607 176.600 0.041 0.000 1.028 74 E CA -0.158 56.273 56.400 0.053 0.000 0.876 74 E CB 0.225 29.951 29.700 0.044 0.000 0.885 74 E HN 0.481 nan 8.360 nan 0.000 0.500 75 C N 0.698 120.030 119.300 0.053 0.000 2.351 75 C HA 0.266 4.722 4.460 -0.008 0.000 0.359 75 C C 1.252 176.053 174.990 -0.316 0.000 1.193 75 C CA -0.440 58.567 59.018 -0.019 0.000 2.270 75 C CB 0.841 28.622 27.740 0.068 0.000 2.369 75 C HN 0.383 nan 8.230 nan 0.000 0.553 76 E N -0.000 119.872 120.200 -0.547 0.000 2.665 76 E HA 0.317 4.662 4.350 -0.008 0.000 0.225 76 E C -0.728 175.250 176.600 -1.038 0.000 0.922 76 E CA 0.274 56.081 56.400 -0.988 0.000 1.242 76 E CB 0.602 30.101 29.700 -0.334 0.000 1.197 76 E HN 0.577 nan 8.360 nan 0.000 0.581 77 I N 1.856 122.090 120.570 -0.559 0.000 2.569 77 I HA 0.321 4.486 4.170 -0.008 0.000 0.290 77 I C -1.414 174.802 176.117 0.166 0.000 1.088 77 I CA -1.148 60.030 61.300 -0.203 0.000 1.047 77 I CB 2.282 40.085 38.000 -0.328 0.000 1.237 77 I HN -0.088 nan 8.210 nan 0.000 0.421 78 L N 6.273 127.682 121.223 0.309 0.000 2.346 78 L HA 0.623 4.958 4.340 -0.008 0.000 0.276 78 L C -0.931 176.035 176.870 0.160 0.000 1.006 78 L CA 0.194 55.191 54.840 0.261 0.000 0.817 78 L CB 1.631 43.847 42.059 0.261 0.000 1.272 78 L HN 0.565 nan 8.230 nan 0.000 0.421 79 E N 4.116 124.418 120.200 0.171 0.000 2.317 79 E HA 0.601 4.946 4.350 -0.008 0.000 0.270 79 E C -1.891 174.804 176.600 0.157 0.000 0.885 79 E CA -0.631 55.799 56.400 0.050 0.000 0.760 79 E CB 2.572 32.376 29.700 0.174 0.000 1.227 79 E HN 0.586 nan 8.360 nan 0.000 0.434 80 Y N -1.563 118.688 120.300 -0.081 0.000 2.689 80 Y HA 0.509 5.054 4.550 -0.008 0.000 0.333 80 Y C -1.612 174.258 175.900 -0.051 0.000 1.208 80 Y CA -1.258 56.841 58.100 -0.002 0.000 1.055 80 Y CB 1.205 39.677 38.460 0.021 0.000 1.304 80 Y HN 0.202 nan 8.280 nan 0.000 0.455 81 D N 1.670 122.167 120.400 0.163 0.000 2.342 81 D HA 0.576 5.211 4.640 -0.008 0.000 0.243 81 D C -0.844 175.391 176.300 -0.108 0.000 1.019 81 D CA -0.201 53.785 54.000 -0.022 0.000 0.864 81 D CB 2.865 43.591 40.800 -0.123 0.000 1.315 81 D HN 0.604 nan 8.370 nan 0.000 0.468 82 I N 1.781 122.292 120.570 -0.098 0.000 2.433 82 I HA 0.264 4.430 4.170 -0.008 0.000 0.292 82 I C -1.051 175.070 176.117 0.006 0.000 1.001 82 I CA -0.827 60.463 61.300 -0.017 0.000 1.119 82 I CB 1.115 39.218 38.000 0.171 0.000 1.289 82 I HN 0.137 nan 8.210 nan 0.000 0.438 83 Y N 6.125 126.606 120.300 0.301 0.000 2.376 83 Y HA 0.649 5.194 4.550 -0.008 0.000 0.340 83 Y C -0.169 175.994 175.900 0.437 0.000 0.965 83 Y CA -1.174 57.126 58.100 0.334 0.000 1.078 83 Y CB 1.493 40.068 38.460 0.191 0.000 1.193 83 Y HN 0.282 nan 8.280 nan 0.000 0.452 84 I N 4.952 125.871 120.570 0.582 0.000 2.498 84 I HA 0.388 4.553 4.170 -0.008 0.000 0.290 84 I C -2.574 173.779 176.117 0.393 0.000 1.032 84 I CA -2.590 58.942 61.300 0.387 0.000 1.073 84 I CB 2.476 40.549 38.000 0.122 0.000 1.251 84 I HN 0.306 nan 8.210 nan 0.000 0.426 85 P HA -0.097 nan 4.420 nan 0.000 0.263 85 P C -0.283 177.000 177.300 -0.028 0.000 1.175 85 P CA 0.246 63.359 63.100 0.021 0.000 0.761 85 P CB 0.332 32.109 31.700 0.129 0.000 0.794 86 N N 2.336 120.948 118.700 -0.146 0.000 3.111 86 N HA 0.081 4.816 4.740 -0.008 0.000 0.302 86 N C -0.158 175.324 175.510 -0.046 0.000 1.317 86 N CA -0.437 52.567 53.050 -0.076 0.000 1.151 86 N CB -0.118 38.306 38.487 -0.106 0.000 1.456 86 N HN 0.162 nan 8.380 nan 0.000 0.547 87 V N -1.014 118.899 119.914 -0.002 0.000 2.637 87 V HA 0.202 4.318 4.120 -0.008 0.000 0.296 87 V C 0.494 176.603 176.094 0.024 0.000 1.046 87 V CA -0.665 61.650 62.300 0.025 0.000 1.066 87 V CB 1.013 32.886 31.823 0.085 0.000 0.968 87 V HN 0.277 nan 8.190 nan 0.000 0.483 88 E N 2.797 123.006 120.200 0.015 0.000 2.373 88 E HA 0.460 4.805 4.350 -0.008 0.000 0.267 88 E C 1.219 177.834 176.600 0.026 0.000 1.032 88 E CA 0.780 57.188 56.400 0.014 0.000 0.889 88 E CB 0.829 30.533 29.700 0.006 0.000 0.984 88 E HN 1.374 nan 8.360 nan 0.000 0.425 89 G N 2.924 111.740 108.800 0.025 0.000 2.175 89 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.244 89 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.244 89 G C -0.022 174.902 174.900 0.040 0.000 0.982 89 G CA 0.057 45.175 45.100 0.029 0.000 0.641 89 G HN 0.469 nan 8.290 nan 0.000 0.527 90 L N 1.016 122.266 121.223 0.046 0.000 2.485 90 L HA 0.598 4.934 4.340 -0.008 0.000 0.275 90 L C 0.479 177.373 176.870 0.040 0.000 1.207 90 L CA 0.771 55.642 54.840 0.051 0.000 0.855 90 L CB 0.480 42.560 42.059 0.037 0.000 1.114 90 L HN 0.272 nan 8.230 nan 0.000 0.485 91 K N 2.896 123.320 120.400 0.041 0.000 2.477 91 K HA 0.863 5.178 4.320 -0.008 0.000 0.255 91 K C -0.430 176.191 176.600 0.034 0.000 0.952 91 K CA -0.491 55.818 56.287 0.036 0.000 0.826 91 K CB 1.990 34.511 32.500 0.035 0.000 1.331 91 K HN 0.884 nan 8.250 nan 0.000 0.437 92 G N 0.957 109.775 108.800 0.029 0.000 2.373 92 G HA2 -0.069 3.886 3.960 -0.008 0.000 0.634 92 G HA3 -0.069 3.886 3.960 -0.008 0.000 0.634 92 G C -1.775 173.120 174.900 -0.008 0.000 1.267 92 G CA -0.947 44.171 45.100 0.030 0.000 1.008 92 G HN 0.567 nan 8.290 nan 0.000 0.497 93 R N -1.015 119.468 120.500 -0.028 0.000 2.750 93 R HA 0.749 5.085 4.340 -0.008 0.000 0.281 93 R C -1.117 175.088 176.300 -0.158 0.000 0.972 93 R CA -0.882 55.173 56.100 -0.075 0.000 0.912 93 R CB 1.391 31.675 30.300 -0.026 0.000 1.187 93 R HN 0.550 nan 8.270 nan 0.000 0.464 94 L N 3.096 124.168 121.223 -0.252 0.000 2.307 94 L HA 0.492 4.827 4.340 -0.008 0.000 0.282 94 L C -0.140 176.594 176.870 -0.227 0.000 1.051 94 L CA -0.044 54.608 54.840 -0.313 0.000 0.804 94 L CB 1.453 43.188 42.059 -0.540 0.000 1.197 94 L HN 0.655 nan 8.230 nan 0.000 0.431 95 R N 4.060 124.421 120.500 -0.232 0.000 2.886 95 R HA 0.285 4.621 4.340 -0.008 0.000 0.306 95 R C -2.395 173.832 176.300 -0.122 0.000 1.300 95 R CA -1.346 54.647 56.100 -0.179 0.000 1.441 95 R CB 0.519 30.675 30.300 -0.240 0.000 1.328 95 R HN 0.439 nan 8.270 nan 0.000 0.629 96 P HA 0.030 nan 4.420 nan 0.000 0.274 96 P C -1.101 176.360 177.300 0.269 0.000 1.231 96 P CA 0.165 63.325 63.100 0.100 0.000 0.790 96 P CB 0.746 32.482 31.700 0.060 0.000 0.951 97 Y N -0.248 120.116 120.300 0.106 0.000 3.008 97 Y HA 0.817 5.362 4.550 -0.009 0.000 0.306 97 Y C -1.963 174.021 175.900 0.140 0.000 1.643 97 Y CA -1.618 56.554 58.100 0.120 0.000 1.087 97 Y CB 0.139 38.682 38.460 0.139 0.000 1.760 97 Y HN 0.676 nan 8.280 nan 0.000 0.438 98 A N 0.034 122.620 122.820 -0.390 0.000 2.602 98 A HA 0.830 5.145 4.320 -0.008 0.000 0.290 98 A C -2.170 175.115 177.584 -0.499 0.000 1.114 98 A CA -0.480 51.266 52.037 -0.485 0.000 0.683 98 A CB 1.544 20.425 19.000 -0.198 0.000 1.281 98 A HN 1.101 nan 8.150 nan 0.000 0.416 99 V N 0.632 120.240 119.914 -0.509 0.000 2.760 99 V HA 0.472 4.588 4.120 -0.008 0.000 0.309 99 V C -0.749 175.045 176.094 -0.499 0.000 1.077 99 V CA -0.363 61.563 62.300 -0.623 0.000 0.910 99 V CB 1.624 32.737 31.823 -1.184 0.000 1.008 99 V HN 0.762 nan 8.190 nan 0.000 0.424 100 L N 3.645 124.609 121.223 -0.432 0.000 2.307 100 L HA 0.658 4.994 4.340 -0.008 0.000 0.282 100 L C -0.265 176.470 176.870 -0.225 0.000 1.051 100 L CA -0.185 54.494 54.840 -0.268 0.000 0.804 100 L CB 1.354 43.281 42.059 -0.219 0.000 1.197 100 L HN 0.641 nan 8.230 nan 0.000 0.431 101 N N 2.035 120.694 118.700 -0.068 0.000 2.277 101 N HA 0.506 5.241 4.740 -0.008 0.000 0.286 101 N C -2.831 172.745 175.510 0.110 0.000 1.140 101 N CA -1.669 51.402 53.050 0.034 0.000 0.799 101 N CB 2.685 41.229 38.487 0.096 0.000 1.596 101 N HN 0.117 nan 8.380 nan 0.000 0.473 102 P HA 0.189 nan 4.420 nan 0.000 0.268 102 P C 0.375 177.732 177.300 0.094 0.000 1.208 102 P CA 0.834 64.007 63.100 0.121 0.000 0.777 102 P CB 0.549 32.307 31.700 0.097 0.000 0.875 103 G N 0.449 109.325 108.800 0.126 0.000 2.231 103 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.206 103 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.206 103 G C 0.102 175.106 174.900 0.173 0.000 0.996 103 G CA -0.180 44.987 45.100 0.112 0.000 0.645 103 G HN 0.654 nan 8.290 nan 0.000 0.498 104 W N 0.441 121.716 121.300 -0.041 0.000 6.905 104 W HA -0.222 4.433 4.660 -0.008 0.000 0.419 104 W C -0.117 176.375 176.519 -0.046 0.000 1.653 104 W CA 1.162 58.465 57.345 -0.070 0.000 1.131 104 W CB -1.395 28.022 29.460 -0.071 0.000 2.876 104 W HN 0.476 nan 8.180 nan 0.000 1.563 105 V N 3.582 123.392 119.914 -0.173 0.000 2.356 105 V HA 0.079 4.194 4.120 -0.008 0.000 0.258 105 V C 0.900 176.870 176.094 -0.207 0.000 1.065 105 V CA 0.121 62.348 62.300 -0.121 0.000 0.935 105 V CB 0.795 32.567 31.823 -0.084 0.000 1.061 105 V HN -0.017 nan 8.190 nan 0.000 0.484 106 K N 6.207 126.545 120.400 -0.104 0.000 2.339 106 K HA 0.513 4.828 4.320 -0.008 0.000 0.286 106 K C -0.236 176.369 176.600 0.008 0.000 1.050 106 K CA -0.009 56.266 56.287 -0.021 0.000 0.956 106 K CB 0.762 33.311 32.500 0.083 0.000 0.990 106 K HN 0.762 nan 8.250 nan 0.000 0.475 107 I N -1.875 118.701 120.570 0.011 0.000 2.569 107 I HA 0.585 4.750 4.170 -0.008 0.000 0.296 107 I C 0.687 176.873 176.117 0.114 0.000 1.028 107 I CA -0.725 60.577 61.300 0.004 0.000 1.082 107 I CB 2.010 39.899 38.000 -0.184 0.000 1.264 107 I HN 0.715 nan 8.210 nan 0.000 0.429 108 G N 4.404 113.272 108.800 0.113 0.000 2.153 108 G HA2 -0.231 3.725 3.960 -0.008 0.000 0.252 108 G HA3 -0.231 3.725 3.960 -0.008 0.000 0.252 108 G C 0.059 175.054 174.900 0.157 0.000 0.994 108 G CA -0.005 45.172 45.100 0.127 0.000 0.698 108 G HN 0.672 nan 8.290 nan 0.000 0.521 109 L N 0.518 121.827 121.223 0.143 0.000 2.601 109 L HA 0.166 4.501 4.340 -0.008 0.000 0.277 109 L C 0.929 177.850 176.870 0.086 0.000 1.219 109 L CA 0.671 55.571 54.840 0.101 0.000 0.915 109 L CB 0.275 42.334 42.059 0.001 0.000 1.160 109 L HN 0.253 nan 8.230 nan 0.000 0.494 110 D N 2.299 122.763 120.400 0.108 0.000 2.911 110 D HA -0.248 4.387 4.640 -0.008 0.000 0.227 110 D C 0.921 177.255 176.300 0.057 0.000 1.164 110 D CA 1.163 55.213 54.000 0.082 0.000 0.782 110 D CB -0.528 40.316 40.800 0.074 0.000 1.094 110 D HN 0.605 nan 8.370 nan 0.000 0.425 111 M N -1.046 118.589 119.600 0.059 0.000 2.492 111 M HA 0.046 4.521 4.480 -0.008 0.000 0.255 111 M C 0.852 177.165 176.300 0.021 0.000 1.139 111 M CA 0.500 55.823 55.300 0.039 0.000 1.096 111 M CB 0.347 32.972 32.600 0.042 0.000 1.360 111 M HN -0.044 nan 8.290 nan 0.000 0.480 112 N N 1.026 119.734 118.700 0.015 0.000 2.517 112 N HA 0.168 4.903 4.740 -0.008 0.000 0.285 112 N C -1.032 174.473 175.510 -0.010 0.000 1.528 112 N CA -0.068 52.977 53.050 -0.009 0.000 0.892 112 N CB 0.536 38.986 38.487 -0.062 0.000 1.356 112 N HN 0.184 nan 8.380 nan 0.000 0.495 113 N N 1.645 120.346 118.700 0.001 0.000 2.518 113 N HA 0.379 5.115 4.740 -0.008 0.000 0.266 113 N C -0.196 175.311 175.510 -0.005 0.000 1.196 113 N CA 0.244 53.283 53.050 -0.019 0.000 0.947 113 N CB 1.526 40.012 38.487 -0.000 0.000 1.098 113 N HN 0.209 nan 8.380 nan 0.000 0.450 114 A N 1.604 124.399 122.820 -0.041 0.000 2.488 114 A HA 0.468 4.784 4.320 -0.008 0.000 0.298 114 A C -0.720 176.855 177.584 -0.015 0.000 1.044 114 A CA -0.803 51.247 52.037 0.022 0.000 0.693 114 A CB 0.929 20.006 19.000 0.127 0.000 1.272 114 A HN 0.624 nan 8.150 nan 0.000 0.402 115 N N 0.522 119.259 118.700 0.062 0.000 2.455 115 N HA 0.363 5.098 4.740 -0.008 0.000 0.280 115 N C 1.255 176.844 175.510 0.132 0.000 1.055 115 N CA 0.192 53.275 53.050 0.054 0.000 0.961 115 N CB 1.656 40.173 38.487 0.050 0.000 1.121 115 N HN 0.749 nan 8.380 nan 0.000 0.476 116 V N 0.466 120.441 119.914 0.101 0.000 2.970 116 V HA -0.016 4.099 4.120 -0.008 0.000 0.260 116 V C 1.047 177.232 176.094 0.152 0.000 1.100 116 V CA 1.350 63.774 62.300 0.206 0.000 1.122 116 V CB -0.477 31.411 31.823 0.108 0.000 0.721 116 V HN 0.651 nan 8.190 nan 0.000 0.483 117 E N 0.815 121.069 120.200 0.091 0.000 2.481 117 E HA 0.114 4.460 4.350 -0.008 0.000 0.195 117 E C 0.820 177.451 176.600 0.052 0.000 1.047 117 E CA 0.661 57.096 56.400 0.058 0.000 0.867 117 E CB 0.281 30.005 29.700 0.040 0.000 0.858 117 E HN 0.572 nan 8.360 nan 0.000 0.513 118 S N 0.448 116.190 115.700 0.070 0.000 2.383 118 S HA 0.561 5.027 4.470 -0.008 0.000 0.196 118 S C -1.111 173.523 174.600 0.058 0.000 1.364 118 S CA -0.510 57.719 58.200 0.048 0.000 1.212 118 S CB 0.610 63.833 63.200 0.039 0.000 1.171 118 S HN 0.194 nan 8.310 nan 0.000 0.456 119 A N 3.189 126.019 122.820 0.017 0.000 2.498 119 A HA 0.768 5.083 4.320 -0.008 0.000 0.298 119 A C -0.500 177.015 177.584 -0.115 0.000 1.075 119 A CA -0.808 51.191 52.037 -0.063 0.000 0.714 119 A CB 1.054 19.968 19.000 -0.143 0.000 1.299 119 A HN 0.681 nan 8.150 nan 0.000 0.407 120 E N 0.391 120.491 120.200 -0.165 0.000 2.404 120 E HA 0.336 4.681 4.350 -0.008 0.000 0.261 120 E C -0.304 176.199 176.600 -0.162 0.000 1.074 120 E CA 0.159 56.475 56.400 -0.139 0.000 0.917 120 E CB 0.991 30.619 29.700 -0.120 0.000 0.965 120 E HN 0.601 nan 8.360 nan 0.000 0.433 121 I N 0.207 120.707 120.570 -0.117 0.000 2.603 121 I HA 0.663 4.828 4.170 -0.008 0.000 0.300 121 I C -0.958 175.080 176.117 -0.131 0.000 1.017 121 I CA -0.888 60.346 61.300 -0.111 0.000 1.098 121 I CB 1.549 39.491 38.000 -0.096 0.000 1.279 121 I HN 0.513 nan 8.210 nan 0.000 0.437 122 I N 4.234 124.705 120.570 -0.165 0.000 2.769 122 I HA 0.557 4.723 4.170 -0.008 0.000 0.298 122 I C -0.726 175.152 176.117 -0.398 0.000 1.128 122 I CA -0.268 60.836 61.300 -0.328 0.000 1.031 122 I CB 2.557 40.305 38.000 -0.421 0.000 1.235 122 I HN 0.897 nan 8.210 nan 0.000 0.423 123 T N 2.527 116.754 114.554 -0.545 0.000 2.829 123 T HA 0.679 5.025 4.350 -0.008 0.000 0.280 123 T C -0.979 173.330 174.700 -0.651 0.000 0.999 123 T CA -0.444 61.415 62.100 -0.401 0.000 0.983 123 T CB 1.138 69.866 68.868 -0.232 0.000 0.968 123 T HN 0.258 nan 8.240 nan 0.000 0.446 124 F N 0.774 120.726 119.950 0.005 0.000 2.557 124 F HA 0.634 5.156 4.527 -0.008 0.000 0.316 124 F C 1.097 176.888 175.800 -0.014 0.000 1.141 124 F CA -0.708 57.244 58.000 -0.080 0.000 0.922 124 F CB 1.824 40.667 39.000 -0.263 0.000 1.194 124 F HN 1.044 nan 8.300 nan 0.000 0.443 125 G N 1.539 110.414 108.800 0.126 0.000 2.321 125 G HA2 0.078 4.034 3.960 -0.008 0.000 0.287 125 G HA3 0.078 4.034 3.960 -0.008 0.000 0.287 125 G C 1.175 176.098 174.900 0.039 0.000 1.018 125 G CA 0.758 45.897 45.100 0.064 0.000 0.855 125 G HN 2.020 nan 8.290 nan 0.000 0.507 126 G N -1.698 107.111 108.800 0.016 0.000 2.184 126 G HA2 -0.299 3.657 3.960 -0.008 0.000 0.264 126 G HA3 -0.299 3.657 3.960 -0.008 0.000 0.264 126 G C 0.376 175.263 174.900 -0.023 0.000 0.975 126 G CA 1.241 46.334 45.100 -0.011 0.000 0.642 126 G HN 1.018 nan 8.290 nan 0.000 0.536 127 K N 0.749 121.152 120.400 0.005 0.000 2.138 127 K HA 0.525 4.841 4.320 -0.008 0.000 0.263 127 K C -0.020 176.501 176.600 -0.132 0.000 0.965 127 K CA -0.523 55.721 56.287 -0.072 0.000 0.868 127 K CB 1.453 33.917 32.500 -0.061 0.000 1.083 127 K HN 0.351 nan 8.250 nan 0.000 0.443 128 E N 1.708 121.744 120.200 -0.275 0.000 2.231 128 E HA 0.273 4.618 4.350 -0.008 0.000 0.277 128 E C -1.201 175.101 176.600 -0.496 0.000 0.999 128 E CA -0.629 55.621 56.400 -0.250 0.000 0.827 128 E CB 1.048 30.649 29.700 -0.166 0.000 1.101 128 E HN 0.331 nan 8.360 nan 0.000 0.393 129 Y N 0.400 120.648 120.300 -0.087 0.000 2.442 129 Y HA 0.319 4.864 4.550 -0.009 0.000 0.344 129 Y C 0.090 175.964 175.900 -0.044 0.000 0.976 129 Y CA -1.060 57.033 58.100 -0.012 0.000 1.040 129 Y CB 1.426 39.901 38.460 0.024 0.000 1.228 129 Y HN 0.251 nan 8.280 nan 0.000 0.451 130 R N 2.450 123.010 120.500 0.100 0.000 2.537 130 R HA 0.283 4.618 4.340 -0.008 0.000 0.280 130 R C -0.023 176.203 176.300 -0.122 0.000 1.058 130 R CA -0.317 55.736 56.100 -0.077 0.000 1.057 130 R CB 0.572 30.857 30.300 -0.026 0.000 0.973 130 R HN 0.447 nan 8.270 nan 0.000 0.438 131 R N 3.722 123.975 120.500 -0.413 0.000 2.534 131 R HA 0.314 4.650 4.340 -0.008 0.000 0.301 131 R C -1.583 174.323 176.300 -0.657 0.000 0.961 131 R CA -0.538 55.439 56.100 -0.205 0.000 0.871 131 R CB 0.902 31.242 30.300 0.067 0.000 1.170 131 R HN 0.451 nan 8.270 nan 0.000 0.446 132 F N 2.935 122.955 119.950 0.116 0.000 2.536 132 F HA 0.311 4.834 4.527 -0.007 0.000 0.322 132 F C 0.097 175.915 175.800 0.030 0.000 1.144 132 F CA -0.952 57.079 58.000 0.052 0.000 0.924 132 F CB 1.375 40.379 39.000 0.007 0.000 1.181 132 F HN 0.541 nan 8.300 nan 0.000 0.438 133 H N 2.136 121.249 119.070 0.072 0.000 2.502 133 H HA 0.738 5.289 4.556 -0.007 0.000 0.327 133 H C -1.242 174.027 175.328 -0.098 0.000 1.099 133 H CA -0.544 55.490 56.048 -0.024 0.000 1.323 133 H CB 1.325 31.080 29.762 -0.011 0.000 1.450 133 H HN 0.408 nan 8.280 nan 0.000 0.502 134 V N 6.826 126.264 119.914 -0.794 0.000 2.448 134 V HA 0.413 4.528 4.120 -0.008 0.000 0.295 134 V C -0.164 175.480 176.094 -0.749 0.000 1.025 134 V CA -0.865 60.988 62.300 -0.744 0.000 0.859 134 V CB 1.228 32.372 31.823 -1.132 0.000 0.988 134 V HN 0.695 nan 8.190 nan 0.000 0.431 135 R N 5.501 125.771 120.500 -0.383 0.000 2.502 135 R HA 0.660 4.995 4.340 -0.008 0.000 0.300 135 R C -1.909 174.343 176.300 -0.081 0.000 0.984 135 R CA -0.517 55.464 56.100 -0.198 0.000 0.882 135 R CB 1.620 31.871 30.300 -0.082 0.000 1.180 135 R HN 0.752 nan 8.270 nan 0.000 0.444 136 I N 3.431 123.999 120.570 -0.003 0.000 2.499 136 I HA 0.315 4.481 4.170 -0.008 0.000 0.288 136 I C -0.097 176.123 176.117 0.171 0.000 1.048 136 I CA -0.684 60.668 61.300 0.087 0.000 1.062 136 I CB 2.437 40.506 38.000 0.114 0.000 1.238 136 I HN 0.398 nan 8.210 nan 0.000 0.426 137 E N 6.229 126.497 120.200 0.114 0.000 2.231 137 E HA 0.656 5.002 4.350 -0.008 0.000 0.277 137 E C -1.325 175.393 176.600 0.198 0.000 0.999 137 E CA -0.524 55.901 56.400 0.042 0.000 0.827 137 E CB 1.924 31.598 29.700 -0.043 0.000 1.101 137 E HN 0.419 nan 8.360 nan 0.000 0.393 138 F N -1.312 118.626 119.950 -0.020 0.000 2.711 138 F HA 0.469 4.992 4.527 -0.006 0.000 0.313 138 F C -0.945 174.863 175.800 0.014 0.000 1.141 138 F CA -1.487 56.513 58.000 -0.001 0.000 0.941 138 F CB 0.731 39.729 39.000 -0.003 0.000 1.349 138 F HN 0.092 nan 8.300 nan 0.000 0.464 139 D N 0.809 121.305 120.400 0.161 0.000 2.313 139 D HA 0.286 4.921 4.640 -0.008 0.000 0.247 139 D C -0.168 176.197 176.300 0.108 0.000 1.094 139 D CA -0.337 53.704 54.000 0.068 0.000 0.925 139 D CB 0.864 41.714 40.800 0.084 0.000 1.188 139 D HN 0.434 nan 8.370 nan 0.000 0.430 140 R N 0.688 121.211 120.500 0.038 0.000 2.504 140 R HA 0.095 4.431 4.340 -0.008 0.000 0.291 140 R C -0.246 176.118 176.300 0.107 0.000 0.974 140 R CA 0.614 56.757 56.100 0.072 0.000 1.077 140 R CB -0.035 30.289 30.300 0.040 0.000 0.926 140 R HN 0.290 nan 8.270 nan 0.000 0.407 141 T N 2.160 116.795 114.554 0.135 0.000 2.864 141 T HA 0.332 4.678 4.350 -0.008 0.000 0.299 141 T C -0.131 174.619 174.700 0.084 0.000 1.011 141 T CA -0.647 61.519 62.100 0.110 0.000 0.975 141 T CB 1.683 70.626 68.868 0.125 0.000 0.962 141 T HN 0.665 nan 8.240 nan 0.000 0.448 142 A N 1.904 124.763 122.820 0.064 0.000 2.498 142 A HA 0.573 4.888 4.320 -0.008 0.000 0.239 142 A C 1.586 179.202 177.584 0.054 0.000 1.068 142 A CA 0.569 52.639 52.037 0.054 0.000 0.766 142 A CB -0.625 18.401 19.000 0.044 0.000 1.003 142 A HN 1.702 nan 8.150 nan 0.000 0.497 143 G N 0.260 109.092 108.800 0.053 0.000 2.199 143 G HA2 -0.123 3.832 3.960 -0.008 0.000 0.254 143 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.254 143 G C 0.554 175.489 174.900 0.060 0.000 0.982 143 G CA 0.662 45.792 45.100 0.052 0.000 0.632 143 G HN 2.315 nan 8.290 nan 0.000 0.529 144 V N -2.045 117.908 119.914 0.064 0.000 2.614 144 V HA 0.811 4.927 4.120 -0.008 0.000 0.291 144 V C 0.915 177.057 176.094 0.080 0.000 1.049 144 V CA 0.255 62.595 62.300 0.067 0.000 1.038 144 V CB 1.674 33.527 31.823 0.049 0.000 0.980 144 V HN 0.082 nan 8.190 nan 0.000 0.481 145 K N 1.974 122.430 120.400 0.093 0.000 2.529 145 K HA 0.350 4.666 4.320 -0.008 0.000 0.215 145 K C -0.013 176.663 176.600 0.126 0.000 1.286 145 K CA 0.160 56.509 56.287 0.103 0.000 0.997 145 K CB 1.162 33.714 32.500 0.086 0.000 1.063 145 K HN 0.911 nan 8.250 nan 0.000 0.590 146 E N 1.146 121.431 120.200 0.141 0.000 2.248 146 E HA 0.355 4.700 4.350 -0.008 0.000 0.267 146 E C -1.344 175.319 176.600 0.104 0.000 0.877 146 E CA -0.930 55.554 56.400 0.140 0.000 0.759 146 E CB 2.476 32.352 29.700 0.293 0.000 1.182 146 E HN -0.162 nan 8.360 nan 0.000 0.418 147 L N 2.996 124.232 121.223 0.021 0.000 2.313 147 L HA 0.320 4.656 4.340 -0.008 0.000 0.283 147 L C -1.096 175.671 176.870 -0.171 0.000 1.013 147 L CA -0.268 54.563 54.840 -0.016 0.000 0.816 147 L CB 0.797 42.907 42.059 0.085 0.000 1.236 147 L HN 0.550 nan 8.230 nan 0.000 0.419 148 H N 6.098 124.987 119.070 -0.302 0.000 2.466 148 H HA 0.437 4.988 4.556 -0.009 0.000 0.338 148 H C -0.743 174.402 175.328 -0.306 0.000 1.091 148 H CA -0.685 55.178 56.048 -0.309 0.000 1.207 148 H CB 1.978 31.527 29.762 -0.355 0.000 1.466 148 H HN 0.500 nan 8.280 nan 0.000 0.493 149 I N 2.273 122.762 120.570 -0.135 0.000 2.321 149 I HA 0.198 4.363 4.170 -0.008 0.000 0.291 149 I C 0.693 176.689 176.117 -0.202 0.000 0.998 149 I CA -0.358 60.788 61.300 -0.257 0.000 1.227 149 I CB 1.487 39.249 38.000 -0.397 0.000 1.368 149 I HN 0.616 nan 8.210 nan 0.000 0.466 150 G N 6.204 114.825 108.800 -0.298 0.000 2.384 150 G HA2 0.511 4.466 3.960 -0.008 0.000 0.316 150 G HA3 0.511 4.466 3.960 -0.008 0.000 0.316 150 G C -0.682 174.224 174.900 0.011 0.000 1.160 150 G CA -0.275 44.746 45.100 -0.132 0.000 0.936 150 G HN 0.352 nan 8.290 nan 0.000 0.455 151 V N 3.457 123.364 119.914 -0.013 0.000 2.350 151 V HA 0.357 4.473 4.120 -0.008 0.000 0.276 151 V C -0.143 175.873 176.094 -0.132 0.000 1.028 151 V CA -0.503 61.762 62.300 -0.059 0.000 0.860 151 V CB 1.223 32.994 31.823 -0.086 0.000 0.990 151 V HN 0.485 nan 8.190 nan 0.000 0.453 152 V N 4.265 124.047 119.914 -0.219 0.000 2.444 152 V HA 0.726 4.841 4.120 -0.008 0.000 0.294 152 V C 0.626 176.499 176.094 -0.368 0.000 1.022 152 V CA -0.438 61.602 62.300 -0.433 0.000 0.850 152 V CB 1.809 33.097 31.823 -0.891 0.000 0.992 152 V HN 0.882 nan 8.190 nan 0.000 0.426 153 G N 1.788 110.404 108.800 -0.306 0.000 2.389 153 G HA2 0.564 4.520 3.960 -0.008 0.000 0.317 153 G HA3 0.564 4.520 3.960 -0.008 0.000 0.317 153 G C -1.206 173.567 174.900 -0.211 0.000 1.137 153 G CA -0.182 44.785 45.100 -0.222 0.000 0.870 153 G HN 0.650 nan 8.290 nan 0.000 0.496 154 D N -0.046 120.272 120.400 -0.136 0.000 2.440 154 D HA 0.264 4.900 4.640 -0.008 0.000 0.252 154 D C 0.135 176.459 176.300 0.040 0.000 1.180 154 D CA -0.818 53.146 54.000 -0.061 0.000 0.894 154 D CB -0.137 40.669 40.800 0.011 0.000 1.111 154 D HN 0.553 nan 8.370 nan 0.000 0.544 155 H N 1.097 120.159 119.070 -0.012 0.000 2.713 155 H HA -0.213 4.339 4.556 -0.006 0.000 0.311 155 H C -0.412 174.911 175.328 -0.009 0.000 1.175 155 H CA 0.526 56.572 56.048 -0.003 0.000 1.143 155 H CB -1.125 28.640 29.762 0.005 0.000 1.434 155 H HN 0.203 nan 8.280 nan 0.000 0.418 156 L N 0.820 122.059 121.223 0.027 0.000 2.313 156 L HA 0.328 4.663 4.340 -0.008 0.000 0.273 156 L C 0.322 177.219 176.870 0.045 0.000 1.028 156 L CA -0.524 54.329 54.840 0.021 0.000 0.871 156 L CB 0.784 42.819 42.059 -0.040 0.000 1.242 156 L HN 0.275 nan 8.230 nan 0.000 0.434 157 R N 4.097 124.640 120.500 0.071 0.000 2.296 157 R HA 0.313 4.649 4.340 -0.008 0.000 0.323 157 R C -1.875 174.519 176.300 0.157 0.000 1.067 157 R CA -0.114 56.032 56.100 0.076 0.000 0.946 157 R CB 0.281 30.615 30.300 0.057 0.000 0.991 157 R HN 0.658 nan 8.270 nan 0.000 0.448 158 Y N 3.086 123.367 120.300 -0.031 0.000 2.333 158 Y HA 0.184 4.733 4.550 -0.003 0.000 0.319 158 Y C -1.856 174.021 175.900 -0.038 0.000 1.200 158 Y CA -1.360 56.723 58.100 -0.027 0.000 1.084 158 Y CB 1.524 39.967 38.460 -0.028 0.000 1.268 158 Y HN 0.619 nan 8.280 nan 0.000 0.422 159 D N 4.031 124.068 120.400 -0.605 0.000 2.462 159 D HA 0.680 5.315 4.640 -0.008 0.000 0.245 159 D C -0.205 175.627 176.300 -0.780 0.000 1.122 159 D CA 0.638 54.330 54.000 -0.513 0.000 0.864 159 D CB 1.135 41.781 40.800 -0.255 0.000 1.098 159 D HN 1.015 nan 8.370 nan 0.000 0.541 160 G N 2.956 111.302 108.800 -0.758 0.000 2.317 160 G HA2 0.282 4.237 3.960 -0.008 0.000 0.293 160 G HA3 0.282 4.237 3.960 -0.008 0.000 0.293 160 G C -3.167 171.646 174.900 -0.145 0.000 1.287 160 G CA -0.876 43.920 45.100 -0.507 0.000 0.850 160 G HN 0.268 nan 8.290 nan 0.000 0.515 161 P HA 0.606 nan 4.420 nan 0.000 0.284 161 P C -0.718 176.520 177.300 -0.104 0.000 1.253 161 P CA -0.234 62.782 63.100 -0.141 0.000 0.800 161 P CB 1.636 33.175 31.700 -0.269 0.000 0.961 162 I N 2.807 123.185 120.570 -0.320 0.000 2.545 162 I HA 0.392 4.558 4.170 -0.008 0.000 0.292 162 I C -0.305 175.512 176.117 -0.501 0.000 1.040 162 I CA -0.874 60.282 61.300 -0.241 0.000 1.068 162 I CB 1.487 39.440 38.000 -0.078 0.000 1.251 162 I HN 0.163 nan 8.210 nan 0.000 0.424 163 F N 5.706 125.663 119.950 0.012 0.000 2.480 163 F HA 0.548 5.072 4.527 -0.004 0.000 0.329 163 F C 0.008 175.693 175.800 -0.192 0.000 1.091 163 F CA -0.823 57.114 58.000 -0.105 0.000 0.972 163 F CB 1.451 40.421 39.000 -0.051 0.000 1.150 163 F HN 0.052 nan 8.300 nan 0.000 0.467 164 I N 2.160 122.624 120.570 -0.176 0.000 2.441 164 I HA 0.439 4.605 4.170 -0.008 0.000 0.295 164 I C -0.690 175.269 176.117 -0.262 0.000 0.994 164 I CA -0.414 60.737 61.300 -0.248 0.000 1.144 164 I CB 1.541 39.315 38.000 -0.376 0.000 1.314 164 I HN 0.566 nan 8.210 nan 0.000 0.445 165 D N 3.883 124.253 120.400 -0.050 0.000 2.615 165 D HA 0.325 4.960 4.640 -0.008 0.000 0.267 165 D C -0.730 175.732 176.300 0.270 0.000 1.236 165 D CA -0.201 53.916 54.000 0.194 0.000 0.839 165 D CB 1.421 42.317 40.800 0.161 0.000 1.380 165 D HN 0.487 nan 8.370 nan 0.000 0.433 166 N N 0.134 119.017 118.700 0.306 0.000 2.727 166 N HA -0.125 4.611 4.740 -0.008 0.000 0.251 166 N C -0.693 174.964 175.510 0.245 0.000 1.040 166 N CA 0.427 53.618 53.050 0.234 0.000 0.712 166 N CB -1.503 37.120 38.487 0.226 0.000 0.912 166 N HN 0.168 nan 8.380 nan 0.000 0.545 167 V N 1.038 121.101 119.914 0.248 0.000 2.470 167 V HA 0.192 4.307 4.120 -0.008 0.000 0.276 167 V C 1.052 177.229 176.094 0.139 0.000 1.040 167 V CA 0.143 62.596 62.300 0.254 0.000 1.008 167 V CB 0.785 32.816 31.823 0.348 0.000 0.990 167 V HN 0.173 nan 8.190 nan 0.000 0.477 168 R N 5.076 125.639 120.500 0.105 0.000 2.575 168 R HA 0.700 5.035 4.340 -0.008 0.000 0.293 168 R C -1.437 174.818 176.300 -0.075 0.000 0.983 168 R CA -0.725 55.360 56.100 -0.024 0.000 0.887 168 R CB 2.175 32.504 30.300 0.049 0.000 1.184 168 R HN 0.567 nan 8.270 nan 0.000 0.445 169 L N 3.524 124.602 121.223 -0.242 0.000 2.362 169 L HA 0.526 4.862 4.340 -0.008 0.000 0.275 169 L C -1.187 175.523 176.870 -0.267 0.000 0.998 169 L CA -0.844 53.889 54.840 -0.178 0.000 0.820 169 L CB 1.317 43.206 42.059 -0.283 0.000 1.270 169 L HN 0.506 nan 8.230 nan 0.000 0.415 170 Y N 2.186 122.456 120.300 -0.051 0.000 2.446 170 Y HA 0.533 5.078 4.550 -0.008 0.000 0.338 170 Y C -0.063 175.842 175.900 0.008 0.000 1.055 170 Y CA -0.747 57.341 58.100 -0.019 0.000 1.101 170 Y CB 1.948 40.371 38.460 -0.062 0.000 1.221 170 Y HN 0.422 nan 8.280 nan 0.000 0.460 171 K N 1.455 122.004 120.400 0.249 0.000 2.395 171 K HA 0.691 5.007 4.320 -0.008 0.000 0.247 171 K C -1.021 175.737 176.600 0.264 0.000 0.973 171 K CA -1.209 55.202 56.287 0.207 0.000 0.828 171 K CB 1.920 34.475 32.500 0.092 0.000 1.272 171 K HN 0.574 nan 8.250 nan 0.000 0.439 172 R N 0.622 121.203 120.500 0.136 0.000 2.679 172 R HA 0.081 4.416 4.340 -0.008 0.000 0.268 172 R C 0.054 176.310 176.300 -0.074 0.000 1.044 172 R CA 0.195 56.217 56.100 -0.131 0.000 1.105 172 R CB 0.898 31.084 30.300 -0.190 0.000 0.989 172 R HN 0.690 nan 8.270 nan 0.000 0.447 173 T N -0.755 113.728 114.554 -0.119 0.000 2.927 173 T HA 0.509 4.855 4.350 -0.008 0.000 0.286 173 T C 0.829 175.484 174.700 -0.076 0.000 1.040 173 T CA 0.366 62.430 62.100 -0.059 0.000 1.010 173 T CB 1.446 70.301 68.868 -0.022 0.000 1.177 173 T HN 0.736 nan 8.240 nan 0.000 0.546 174 G N 0.048 108.821 108.800 -0.045 0.000 2.176 174 G HA2 0.030 3.985 3.960 -0.008 0.000 0.253 174 G HA3 0.030 3.985 3.960 -0.008 0.000 0.253 174 G C 1.185 176.062 174.900 -0.037 0.000 0.979 174 G CA 0.691 45.766 45.100 -0.042 0.000 0.641 174 G HN 2.110 nan 8.290 nan 0.000 0.530 175 G N -1.284 107.495 108.800 -0.036 0.000 2.159 175 G HA2 -0.207 3.749 3.960 -0.008 0.000 0.256 175 G HA3 -0.207 3.749 3.960 -0.008 0.000 0.256 175 G C 0.365 175.243 174.900 -0.036 0.000 0.977 175 G CA 1.376 46.459 45.100 -0.028 0.000 0.652 175 G HN 1.029 nan 8.290 nan 0.000 0.531 176 M N 0.000 119.567 119.600 -0.055 0.000 2.572 176 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 176 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 176 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 176 M HN 0.000 nan 8.290 nan 0.000 0.411