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 3mcu_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLKGKRIGFG FTGSHCTYEE VXPHLEKLIA EGAEVRPVVS YTXXXXXXXX DATA SEQUENCE XXXAEWIKKI EEITGFKAIN SIVGAEPLGP KIPLDCXVIA PLTGNSXSKF DATA SEQUENCE ANAXTDSPVL XAAKATLRNG KPVVLAVSTN DALGLNGVNL XRLXATKNIY DATA SEQUENCE FVPFGQDAPE KKPNSXVARX ELLEDTVLEA LQGKQLQPVV VEKFRYXNL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 L N 2.421 123.649 121.223 0.008 0.000 2.549 3 L HA 0.278 4.617 4.340 -0.001 0.000 0.229 3 L C 1.245 178.126 176.870 0.017 0.000 1.158 3 L CA 1.232 56.080 54.840 0.014 0.000 0.842 3 L CB -1.276 40.798 42.059 0.025 0.000 0.952 3 L HN 0.437 nan 8.230 nan 0.000 0.452 4 K N 0.416 120.825 120.400 0.015 0.000 2.430 4 K HA 0.216 4.536 4.320 -0.001 0.000 0.280 4 K C 1.293 177.903 176.600 0.016 0.000 1.063 4 K CA 0.923 57.220 56.287 0.017 0.000 1.071 4 K CB -0.080 32.428 32.500 0.013 0.000 0.899 4 K HN 0.285 nan 8.250 nan 0.000 0.473 5 G N 3.015 111.827 108.800 0.021 0.000 2.225 5 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 5 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 5 G C -0.238 174.672 174.900 0.016 0.000 0.988 5 G CA 0.101 45.214 45.100 0.020 0.000 0.625 5 G HN 0.567 nan 8.290 nan 0.000 0.527 6 K N 0.599 121.007 120.400 0.014 0.000 2.295 6 K HA 0.325 4.644 4.320 -0.001 0.000 0.270 6 K C 0.597 177.200 176.600 0.004 0.000 1.011 6 K CA -0.545 55.746 56.287 0.006 0.000 0.953 6 K CB 0.955 33.457 32.500 0.004 0.000 0.956 6 K HN 0.448 nan 8.250 nan 0.000 0.477 7 R N 3.437 123.930 120.500 -0.011 0.000 2.196 7 R HA 0.303 4.643 4.340 -0.001 0.000 0.340 7 R C -0.594 175.686 176.300 -0.033 0.000 1.043 7 R CA -0.234 55.846 56.100 -0.033 0.000 0.883 7 R CB 0.103 30.369 30.300 -0.057 0.000 1.078 7 R HN 0.531 nan 8.270 nan 0.000 0.462 8 I N 3.811 124.370 120.570 -0.019 0.000 2.418 8 I HA 0.309 4.479 4.170 -0.001 0.000 0.287 8 I C 0.631 176.754 176.117 0.010 0.000 1.008 8 I CA -0.896 60.406 61.300 0.003 0.000 1.104 8 I CB 2.101 40.130 38.000 0.047 0.000 1.264 8 I HN 0.696 nan 8.210 nan 0.000 0.438 9 G N 5.176 113.963 108.800 -0.022 0.000 2.415 9 G HA2 0.467 4.426 3.960 -0.001 0.000 0.269 9 G HA3 0.467 4.426 3.960 -0.001 0.000 0.269 9 G C -1.315 173.602 174.900 0.028 0.000 1.209 9 G CA -0.118 44.967 45.100 -0.025 0.000 0.835 9 G HN 0.484 nan 8.290 nan 0.000 0.534 10 F N 1.975 121.890 119.950 -0.058 0.000 2.577 10 F HA 0.561 5.088 4.527 -0.000 0.000 0.344 10 F C 0.455 176.211 175.800 -0.074 0.000 1.145 10 F CA -0.623 57.373 58.000 -0.007 0.000 0.996 10 F CB 1.662 40.716 39.000 0.091 0.000 1.248 10 F HN 0.697 nan 8.300 nan 0.000 0.447 11 G N 4.291 113.002 108.800 -0.148 0.000 2.432 11 G HA2 0.659 4.619 3.960 -0.001 0.000 0.331 11 G HA3 0.659 4.619 3.960 -0.001 0.000 0.331 11 G C -1.798 172.966 174.900 -0.226 0.000 1.170 11 G CA -0.645 44.244 45.100 -0.352 0.000 0.943 11 G HN 0.539 nan 8.290 nan 0.000 0.483 12 F N -0.538 119.336 119.950 -0.127 0.000 2.591 12 F HA 0.764 5.291 4.527 -0.001 0.000 0.309 12 F C -0.045 175.678 175.800 -0.128 0.000 1.098 12 F CA -1.249 56.619 58.000 -0.220 0.000 0.937 12 F CB 1.963 40.628 39.000 -0.559 0.000 1.250 12 F HN 0.629 nan 8.300 nan 0.000 0.447 13 T N -0.708 113.932 114.554 0.144 0.000 2.907 13 T HA 0.907 5.256 4.350 -0.001 0.000 0.292 13 T C -0.044 174.823 174.700 0.279 0.000 1.043 13 T CA -0.233 61.926 62.100 0.099 0.000 1.003 13 T CB 1.345 70.202 68.868 -0.019 0.000 1.084 13 T HN 2.298 nan 8.240 nan 0.000 0.483 14 G N 1.114 110.011 108.800 0.163 0.000 2.548 14 G HA2 0.083 4.043 3.960 -0.001 0.000 0.208 14 G HA3 0.083 4.043 3.960 -0.001 0.000 0.208 14 G C -0.003 174.968 174.900 0.118 0.000 1.308 14 G CA -0.269 44.921 45.100 0.150 0.000 0.924 14 G HN 1.602 nan 8.290 nan 0.000 0.540 15 S N -0.753 114.904 115.700 -0.072 0.000 2.566 15 S HA 0.241 4.711 4.470 -0.001 0.000 0.280 15 S C 1.559 175.762 174.600 -0.661 0.000 1.343 15 S CA 1.111 59.135 58.200 -0.294 0.000 1.036 15 S CB 0.153 63.210 63.200 -0.240 0.000 0.866 15 S HN 0.692 nan 8.310 nan 0.000 0.526 16 H N 1.878 120.645 119.070 -0.505 0.000 2.333 16 H HA -0.043 4.513 4.556 -0.001 0.000 0.302 16 H C 2.403 177.157 175.328 -0.956 0.000 1.075 16 H CA 1.413 56.942 56.048 -0.864 0.000 1.348 16 H CB -0.442 29.126 29.762 -0.323 0.000 1.393 16 H HN 0.873 nan 8.280 nan 0.000 0.509 17 C N 0.925 119.968 119.300 -0.427 0.000 2.409 17 C HA -0.095 4.365 4.460 -0.001 0.000 0.284 17 C C 2.570 177.388 174.990 -0.287 0.000 1.354 17 C CA 0.802 59.633 59.018 -0.312 0.000 1.787 17 C CB -1.574 26.058 27.740 -0.180 0.000 1.900 17 C HN 0.636 nan 8.230 nan 0.000 0.520 18 T N -3.802 110.536 114.554 -0.359 0.000 3.252 18 T HA 0.087 4.436 4.350 -0.001 0.000 0.250 18 T C 0.918 175.618 174.700 0.000 0.000 1.123 18 T CA 0.501 62.502 62.100 -0.166 0.000 1.006 18 T CB -0.701 68.098 68.868 -0.114 0.000 0.992 18 T HN 0.587 nan 8.240 nan 0.000 0.547 19 Y N 0.932 121.116 120.300 -0.192 0.000 2.478 19 Y HA 0.413 4.963 4.550 -0.001 0.000 0.261 19 Y C 1.910 177.682 175.900 -0.213 0.000 1.127 19 Y CA -1.033 56.917 58.100 -0.250 0.000 1.288 19 Y CB -0.211 37.953 38.460 -0.493 0.000 1.084 19 Y HN 0.339 nan 8.280 nan 0.000 0.530 20 E N 0.642 120.823 120.200 -0.033 0.000 2.463 20 E HA -0.118 4.232 4.350 -0.001 0.000 0.201 20 E C 2.142 178.733 176.600 -0.015 0.000 1.045 20 E CA 1.074 57.446 56.400 -0.047 0.000 0.872 20 E CB -0.044 29.623 29.700 -0.055 0.000 0.797 20 E HN 0.622 nan 8.360 nan 0.000 0.538 21 E N 0.444 120.667 120.200 0.037 0.000 2.427 21 E HA 0.063 4.413 4.350 -0.001 0.000 0.196 21 E C 1.063 177.773 176.600 0.184 0.000 1.028 21 E CA 0.920 57.373 56.400 0.088 0.000 0.864 21 E CB -0.460 29.312 29.700 0.120 0.000 0.813 21 E HN 0.176 nan 8.360 nan 0.000 0.514 25 H N 0.235 119.252 119.070 -0.089 0.000 2.363 25 H HA 0.116 4.672 4.556 -0.001 0.000 0.301 25 H C 1.880 177.125 175.328 -0.138 0.000 1.074 25 H CA 1.318 57.329 56.048 -0.062 0.000 1.354 25 H CB -0.085 29.702 29.762 0.041 0.000 1.397 25 H HN 0.120 nan 8.280 nan 0.000 0.516 26 L N 0.525 121.623 121.223 -0.209 0.000 2.013 26 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 26 L C 2.598 179.423 176.870 -0.075 0.000 1.073 26 L CA 1.600 56.306 54.840 -0.224 0.000 0.753 26 L CB -0.470 41.424 42.059 -0.276 0.000 0.890 26 L HN 0.229 nan 8.230 nan 0.000 0.432 27 E N 0.240 120.396 120.200 -0.072 0.000 2.085 27 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 27 E C 2.211 178.801 176.600 -0.016 0.000 0.994 27 E CA 1.314 57.690 56.400 -0.040 0.000 0.801 27 E CB 0.126 29.795 29.700 -0.052 0.000 0.743 27 E HN 0.278 nan 8.360 nan 0.000 0.453 28 K N -0.012 120.383 120.400 -0.009 0.000 2.009 28 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 28 K C 2.245 178.871 176.600 0.043 0.000 1.049 28 K CA 1.434 57.735 56.287 0.024 0.000 0.929 28 K CB -0.293 32.242 32.500 0.060 0.000 0.714 28 K HN 0.178 nan 8.250 nan 0.000 0.440 29 L N 0.859 122.120 121.223 0.063 0.000 2.013 29 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 29 L C 2.465 179.366 176.870 0.050 0.000 1.073 29 L CA 1.211 56.093 54.840 0.071 0.000 0.753 29 L CB -0.803 41.317 42.059 0.102 0.000 0.890 29 L HN 0.282 nan 8.230 nan 0.000 0.432 30 I N -1.868 118.725 120.570 0.038 0.000 2.202 30 I HA -0.111 4.058 4.170 -0.001 0.000 0.242 30 I C 2.620 178.754 176.117 0.028 0.000 1.091 30 I CA 1.581 62.903 61.300 0.037 0.000 1.368 30 I CB -1.146 36.873 38.000 0.033 0.000 1.058 30 I HN 0.016 nan 8.210 nan 0.000 0.410 31 A N 0.335 123.166 122.820 0.019 0.000 2.024 31 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 31 A C 2.194 179.789 177.584 0.019 0.000 1.164 31 A CA 2.037 54.083 52.037 0.014 0.000 0.643 31 A CB -0.864 18.141 19.000 0.008 0.000 0.806 31 A HN 0.558 nan 8.150 nan 0.000 0.451 32 E N -1.630 118.585 120.200 0.025 0.000 2.502 32 E HA 0.260 4.610 4.350 -0.001 0.000 0.194 32 E C 1.180 177.796 176.600 0.026 0.000 1.062 32 E CA 0.819 57.234 56.400 0.026 0.000 0.867 32 E CB -0.163 29.556 29.700 0.033 0.000 0.888 32 E HN 0.731 nan 8.360 nan 0.000 0.510 33 G N -0.881 107.936 108.800 0.028 0.000 2.176 33 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.232 33 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.232 33 G C 0.395 175.317 174.900 0.037 0.000 0.986 33 G CA 0.041 45.159 45.100 0.030 0.000 0.643 33 G HN 0.533 nan 8.290 nan 0.000 0.522 34 A N 0.050 122.895 122.820 0.043 0.000 2.351 34 A HA 0.633 4.952 4.320 -0.001 0.000 0.257 34 A C 0.445 178.067 177.584 0.064 0.000 1.087 34 A CA 0.516 52.581 52.037 0.047 0.000 0.798 34 A CB 0.499 19.529 19.000 0.050 0.000 1.033 34 A HN 0.625 nan 8.150 nan 0.000 0.488 35 E N 1.521 121.757 120.200 0.061 0.000 2.130 35 E HA 0.451 4.800 4.350 -0.001 0.000 0.284 35 E C -1.375 175.251 176.600 0.044 0.000 1.018 35 E CA -0.381 56.071 56.400 0.087 0.000 0.817 35 E CB 0.738 30.482 29.700 0.072 0.000 1.078 35 E HN 0.351 nan 8.360 nan 0.000 0.396 36 V N 6.437 126.405 119.914 0.090 0.000 2.347 36 V HA 0.352 4.472 4.120 -0.001 0.000 0.280 36 V C -0.105 176.002 176.094 0.021 0.000 1.021 36 V CA -0.828 61.514 62.300 0.070 0.000 0.847 36 V CB 1.195 33.079 31.823 0.102 0.000 0.990 36 V HN 0.600 nan 8.190 nan 0.000 0.444 37 R N 5.067 125.525 120.500 -0.069 0.000 2.239 37 R HA 0.427 4.766 4.340 -0.001 0.000 0.332 37 R C -2.922 173.381 176.300 0.006 0.000 0.988 37 R CA -2.195 53.826 56.100 -0.131 0.000 0.859 37 R CB 1.214 31.350 30.300 -0.272 0.000 1.148 37 R HN 0.366 nan 8.270 nan 0.000 0.482 38 P HA 0.148 nan 4.420 nan 0.000 0.275 38 P C -0.509 176.768 177.300 -0.038 0.000 1.227 38 P CA -0.338 62.826 63.100 0.107 0.000 0.781 38 P CB 0.934 32.744 31.700 0.184 0.000 0.906 39 V N 3.800 123.600 119.914 -0.189 0.000 2.483 39 V HA 0.380 4.500 4.120 -0.001 0.000 0.297 39 V C 0.069 175.806 176.094 -0.595 0.000 1.027 39 V CA -0.831 61.293 62.300 -0.292 0.000 0.855 39 V CB 1.956 33.632 31.823 -0.244 0.000 0.995 39 V HN 0.410 nan 8.190 nan 0.000 0.424 40 V N 1.895 121.565 119.914 -0.407 0.000 2.459 40 V HA 0.572 4.692 4.120 -0.001 0.000 0.295 40 V C 0.933 176.900 176.094 -0.212 0.000 1.029 40 V CA 0.239 62.302 62.300 -0.395 0.000 0.874 40 V CB 1.573 33.352 31.823 -0.074 0.000 0.985 40 V HN 0.904 nan 8.190 nan 0.000 0.438 41 S N 2.609 118.156 115.700 -0.254 0.000 2.607 41 S HA 0.200 4.670 4.470 -0.001 0.000 0.224 41 S C 0.108 174.579 174.600 -0.215 0.000 0.969 41 S CA 0.254 58.303 58.200 -0.252 0.000 0.927 41 S CB -0.587 62.416 63.200 -0.328 0.000 0.772 41 S HN 0.768 nan 8.310 nan 0.000 0.533 42 Y N 1.423 121.799 120.300 0.126 0.000 2.364 42 Y HA 0.566 5.116 4.550 -0.001 0.000 0.340 42 Y C 0.985 176.930 175.900 0.076 0.000 0.975 42 Y CA -1.914 56.271 58.100 0.141 0.000 1.089 42 Y CB 0.892 39.511 38.460 0.264 0.000 1.192 42 Y HN 0.003 nan 8.280 nan 0.000 0.454 56 E N 0.996 121.092 120.200 -0.173 0.000 2.399 56 E HA 0.021 4.370 4.350 -0.001 0.000 0.205 56 E C 1.502 177.998 176.600 -0.173 0.000 0.906 56 E CA 0.327 56.633 56.400 -0.157 0.000 0.998 56 E CB 0.016 29.711 29.700 -0.008 0.000 1.002 56 E HN 0.920 nan 8.360 nan 0.000 0.501 57 W N 2.210 123.513 121.300 0.004 0.000 2.361 57 W HA -0.197 4.463 4.660 -0.001 0.000 0.270 57 W C 1.241 177.768 176.519 0.013 0.000 1.210 57 W CA 0.686 58.034 57.345 0.004 0.000 1.174 57 W CB -0.972 28.494 29.460 0.009 0.000 1.131 57 W HN 0.068 nan 8.180 nan 0.000 0.575 58 I N 1.700 121.831 120.570 -0.731 0.000 2.286 58 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 58 I C 2.471 178.456 176.117 -0.221 0.000 1.104 58 I CA 1.961 62.911 61.300 -0.583 0.000 1.397 58 I CB -0.954 36.580 38.000 -0.776 0.000 1.072 58 I HN -0.099 nan 8.210 nan 0.000 0.417 59 K N 2.061 122.346 120.400 -0.191 0.000 2.283 59 K HA -0.151 4.169 4.320 -0.001 0.000 0.202 59 K C 2.104 178.677 176.600 -0.043 0.000 1.048 59 K CA 1.134 57.364 56.287 -0.094 0.000 0.948 59 K CB -0.260 32.191 32.500 -0.082 0.000 0.742 59 K HN 0.307 nan 8.250 nan 0.000 0.458 60 K N 1.714 122.101 120.400 -0.021 0.000 2.025 60 K HA -0.053 4.267 4.320 -0.001 0.000 0.207 60 K C 2.099 178.714 176.600 0.025 0.000 1.049 60 K CA 1.041 57.338 56.287 0.018 0.000 0.933 60 K CB -0.085 32.451 32.500 0.060 0.000 0.714 60 K HN 0.144 nan 8.250 nan 0.000 0.438 61 I N 1.508 122.105 120.570 0.045 0.000 2.264 61 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 61 I C 1.991 178.136 176.117 0.046 0.000 1.111 61 I CA 1.529 62.862 61.300 0.055 0.000 1.382 61 I CB -0.218 37.851 38.000 0.115 0.000 1.060 61 I HN 0.330 nan 8.210 nan 0.000 0.418 62 E N 0.060 120.275 120.200 0.025 0.000 2.208 62 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 62 E C 2.012 178.614 176.600 0.004 0.000 0.988 62 E CA 0.618 57.034 56.400 0.026 0.000 0.828 62 E CB -0.037 29.663 29.700 0.001 0.000 0.763 62 E HN 0.473 nan 8.360 nan 0.000 0.478 63 E N 1.242 121.438 120.200 -0.007 0.000 2.076 63 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 63 E C 2.156 178.749 176.600 -0.012 0.000 0.979 63 E CA 0.443 56.832 56.400 -0.019 0.000 0.807 63 E CB 0.059 29.749 29.700 -0.017 0.000 0.761 63 E HN 0.221 nan 8.360 nan 0.000 0.454 64 I N 1.312 121.883 120.570 0.002 0.000 2.151 64 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 64 I C 2.696 178.825 176.117 0.020 0.000 1.080 64 I CA 1.981 63.284 61.300 0.004 0.000 1.339 64 I CB -0.469 37.531 38.000 -0.000 0.000 1.039 64 I HN 0.271 nan 8.210 nan 0.000 0.409 65 T N -2.582 112.001 114.554 0.048 0.000 3.044 65 T HA 0.220 4.570 4.350 -0.001 0.000 0.255 65 T C 1.618 176.374 174.700 0.095 0.000 1.073 65 T CA 0.584 62.753 62.100 0.116 0.000 1.125 65 T CB 0.386 69.367 68.868 0.187 0.000 0.908 65 T HN 0.533 nan 8.240 nan 0.000 0.480 66 G N 0.973 109.755 108.800 -0.029 0.000 2.143 66 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.248 66 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.248 66 G C -0.169 174.418 174.900 -0.523 0.000 0.991 66 G CA 0.041 44.993 45.100 -0.246 0.000 0.689 66 G HN 0.573 nan 8.290 nan 0.000 0.522 67 F N 0.658 120.608 119.950 -0.000 0.000 2.565 67 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 67 F C 0.553 176.349 175.800 -0.005 0.000 1.091 67 F CA -1.350 56.649 58.000 -0.001 0.000 0.915 67 F CB 1.497 40.499 39.000 0.004 0.000 1.208 67 F HN 0.028 nan 8.300 nan 0.000 0.453 68 K N 1.838 122.335 120.400 0.162 0.000 2.448 68 K HA 0.455 4.775 4.320 -0.001 0.000 0.278 68 K C -0.264 176.391 176.600 0.091 0.000 1.009 68 K CA -0.143 56.195 56.287 0.085 0.000 0.995 68 K CB 0.377 32.908 32.500 0.051 0.000 0.917 68 K HN 0.653 nan 8.250 nan 0.000 0.481 69 A N 4.842 127.692 122.820 0.049 0.000 2.511 69 A HA 0.212 4.532 4.320 -0.001 0.000 0.242 69 A C 0.336 177.918 177.584 -0.004 0.000 1.069 69 A CA -0.520 51.533 52.037 0.027 0.000 0.763 69 A CB -0.242 18.767 19.000 0.016 0.000 1.001 69 A HN 0.767 nan 8.150 nan 0.000 0.498 70 I N 2.477 123.029 120.570 -0.030 0.000 2.556 70 I HA 0.074 4.244 4.170 -0.001 0.000 0.284 70 I C 0.575 176.656 176.117 -0.060 0.000 1.114 70 I CA 0.115 61.389 61.300 -0.044 0.000 1.418 70 I CB 0.657 38.620 38.000 -0.062 0.000 1.394 70 I HN 0.886 nan 8.210 nan 0.000 0.552 71 N N 3.049 121.728 118.700 -0.036 0.000 2.217 71 N HA 0.060 4.800 4.740 -0.001 0.000 0.239 71 N C -0.673 174.834 175.510 -0.005 0.000 1.330 71 N CA -0.437 52.599 53.050 -0.022 0.000 0.838 71 N CB 0.530 39.014 38.487 -0.005 0.000 1.287 71 N HN 0.486 nan 8.380 nan 0.000 0.498 72 S N -1.151 114.540 115.700 -0.015 0.000 2.556 72 S HA 0.530 5.000 4.470 -0.001 0.000 0.271 72 S C 0.722 175.312 174.600 -0.018 0.000 1.135 72 S CA -0.903 57.294 58.200 -0.006 0.000 0.858 72 S CB 0.755 63.955 63.200 0.001 0.000 1.114 72 S HN -0.030 nan 8.310 nan 0.000 0.468 73 I N 1.383 121.946 120.570 -0.012 0.000 2.264 73 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 73 I C 2.131 178.239 176.117 -0.016 0.000 1.111 73 I CA 1.239 62.529 61.300 -0.016 0.000 1.382 73 I CB -0.397 37.599 38.000 -0.007 0.000 1.060 73 I HN 0.569 nan 8.210 nan 0.000 0.418 74 V N 0.878 120.787 119.914 -0.009 0.000 2.548 74 V HA -0.137 3.983 4.120 -0.001 0.000 0.249 74 V C 2.472 178.558 176.094 -0.012 0.000 1.055 74 V CA 1.931 64.226 62.300 -0.008 0.000 1.065 74 V CB -1.108 30.713 31.823 -0.003 0.000 0.681 74 V HN 0.573 nan 8.190 nan 0.000 0.462 75 G N -0.726 108.065 108.800 -0.015 0.000 2.598 75 G HA2 0.010 3.970 3.960 -0.001 0.000 0.215 75 G HA3 0.010 3.970 3.960 -0.001 0.000 0.215 75 G C 1.484 176.366 174.900 -0.029 0.000 1.131 75 G CA 0.904 45.993 45.100 -0.018 0.000 0.785 75 G HN 0.590 nan 8.290 nan 0.000 0.539 76 A N 0.517 123.316 122.820 -0.035 0.000 2.014 76 A HA 0.259 4.579 4.320 -0.001 0.000 0.210 76 A C 1.953 179.514 177.584 -0.039 0.000 1.188 76 A CA 0.951 52.960 52.037 -0.048 0.000 0.731 76 A CB -0.017 18.948 19.000 -0.059 0.000 0.858 76 A HN 0.343 nan 8.150 nan 0.000 0.464 77 E N 0.286 120.469 120.200 -0.028 0.000 2.114 77 E HA -0.200 4.150 4.350 -0.001 0.000 0.199 77 E C -0.821 175.766 176.600 -0.022 0.000 1.008 77 E CA 1.664 58.051 56.400 -0.021 0.000 0.810 77 E CB -1.057 28.635 29.700 -0.014 0.000 0.739 77 E HN 0.489 nan 8.360 nan 0.000 0.456 78 P HA -0.094 nan 4.420 nan 0.000 0.230 78 P C 0.912 178.194 177.300 -0.030 0.000 1.158 78 P CA 0.586 63.673 63.100 -0.022 0.000 0.769 78 P CB 0.077 31.765 31.700 -0.019 0.000 0.807 79 L N -0.902 120.298 121.223 -0.039 0.000 2.450 79 L HA -0.029 4.311 4.340 -0.001 0.000 0.224 79 L C 2.134 178.982 176.870 -0.036 0.000 1.149 79 L CA 1.456 56.267 54.840 -0.048 0.000 0.816 79 L CB -1.750 40.273 42.059 -0.060 0.000 0.932 79 L HN 0.023 nan 8.230 nan 0.000 0.449 80 G N -0.071 108.714 108.800 -0.026 0.000 2.610 80 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.215 80 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.215 80 G C -0.778 174.113 174.900 -0.014 0.000 1.243 80 G CA 0.637 45.727 45.100 -0.018 0.000 0.847 80 G HN 0.325 nan 8.290 nan 0.000 0.560 81 P HA 0.095 nan 4.420 nan 0.000 0.219 81 P C 1.264 178.558 177.300 -0.010 0.000 1.154 81 P CA 1.168 64.262 63.100 -0.009 0.000 0.826 81 P CB 0.245 31.941 31.700 -0.007 0.000 0.795 82 K N 0.121 120.513 120.400 -0.013 0.000 2.108 82 K HA 0.169 4.489 4.320 -0.001 0.000 0.204 82 K C 1.316 177.906 176.600 -0.017 0.000 1.036 82 K CA 0.897 57.177 56.287 -0.012 0.000 0.965 82 K CB 0.007 32.502 32.500 -0.009 0.000 0.804 82 K HN 0.204 nan 8.250 nan 0.000 0.454 83 I N 2.121 122.674 120.570 -0.028 0.000 2.692 83 I HA 0.268 4.438 4.170 -0.001 0.000 0.285 83 I C -2.669 173.418 176.117 -0.050 0.000 1.191 83 I CA -2.354 58.921 61.300 -0.042 0.000 1.128 83 I CB 0.701 38.663 38.000 -0.063 0.000 1.585 83 I HN -0.203 nan 8.210 nan 0.000 0.558 84 P HA 0.221 nan 4.420 nan 0.000 0.271 84 P C -0.290 176.985 177.300 -0.041 0.000 1.220 84 P CA 0.067 63.147 63.100 -0.034 0.000 0.768 84 P CB 1.274 32.962 31.700 -0.020 0.000 0.848 85 L N 2.913 124.109 121.223 -0.045 0.000 2.395 85 L HA 0.177 4.516 4.340 -0.001 0.000 0.269 85 L C 1.565 178.418 176.870 -0.029 0.000 1.133 85 L CA -0.273 54.538 54.840 -0.048 0.000 0.812 85 L CB 0.227 42.252 42.059 -0.057 0.000 1.125 85 L HN 0.289 nan 8.230 nan 0.000 0.452 86 D N 0.015 120.400 120.400 -0.025 0.000 2.234 86 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 86 D C 0.300 176.593 176.300 -0.012 0.000 0.962 86 D CA 0.795 54.786 54.000 -0.014 0.000 0.855 86 D CB 0.436 41.229 40.800 -0.013 0.000 0.951 86 D HN 0.487 nan 8.370 nan 0.000 0.500 90 I N 3.364 123.651 120.570 -0.471 0.000 2.418 90 I HA 0.893 5.063 4.170 -0.001 0.000 0.287 90 I C 0.000 175.903 176.117 -0.356 0.000 1.008 90 I CA -0.581 60.468 61.300 -0.417 0.000 1.104 90 I CB 1.903 39.676 38.000 -0.379 0.000 1.264 90 I HN 0.807 nan 8.210 nan 0.000 0.438 91 A N 8.118 130.767 122.820 -0.285 0.000 2.511 91 A HA 0.648 4.968 4.320 -0.001 0.000 0.292 91 A C -2.996 174.630 177.584 0.070 0.000 1.045 91 A CA -0.995 50.959 52.037 -0.138 0.000 0.870 91 A CB 1.279 20.140 19.000 -0.231 0.000 1.361 91 A HN 0.365 nan 8.150 nan 0.000 0.396 92 P HA 0.300 nan 4.420 nan 0.000 0.276 92 P C -0.590 176.722 177.300 0.020 0.000 1.244 92 P CA -0.347 62.794 63.100 0.068 0.000 0.801 92 P CB 1.135 32.919 31.700 0.140 0.000 1.006 93 L N 2.902 124.108 121.223 -0.028 0.000 2.276 93 L HA 0.242 4.582 4.340 -0.001 0.000 0.286 93 L C 0.536 177.399 176.870 -0.011 0.000 1.024 93 L CA -0.317 54.489 54.840 -0.056 0.000 0.826 93 L CB 1.084 43.072 42.059 -0.119 0.000 1.211 93 L HN 0.518 nan 8.230 nan 0.000 0.422 94 T N 0.935 115.495 114.554 0.009 0.000 2.813 94 T HA 0.198 4.548 4.350 -0.001 0.000 0.297 94 T C 1.457 176.167 174.700 0.016 0.000 1.036 94 T CA -0.010 62.104 62.100 0.024 0.000 1.044 94 T CB 1.403 70.293 68.868 0.037 0.000 0.993 94 T HN 0.671 nan 8.240 nan 0.000 0.535 95 G N 0.944 109.757 108.800 0.021 0.000 2.440 95 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 95 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 95 G C 1.505 176.421 174.900 0.026 0.000 1.154 95 G CA 0.982 46.095 45.100 0.022 0.000 0.767 95 G HN 0.826 nan 8.290 nan 0.000 0.552 96 N N 0.332 119.048 118.700 0.027 0.000 2.069 96 N HA -0.070 4.670 4.740 -0.001 0.000 0.191 96 N C 1.489 177.017 175.510 0.030 0.000 1.031 96 N CA 1.138 54.205 53.050 0.030 0.000 0.852 96 N CB -0.168 38.339 38.487 0.034 0.000 1.018 96 N HN 0.266 nan 8.380 nan 0.000 0.423 100 K N 0.570 121.010 120.400 0.067 0.000 2.026 100 K HA 0.044 4.364 4.320 -0.001 0.000 0.208 100 K C 1.726 178.402 176.600 0.127 0.000 1.048 100 K CA 1.781 58.112 56.287 0.073 0.000 0.929 100 K CB -0.366 32.170 32.500 0.060 0.000 0.713 100 K HN 0.384 nan 8.250 nan 0.000 0.439 101 F N 1.903 121.833 119.950 -0.033 0.000 2.065 101 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 101 F C 2.191 177.974 175.800 -0.029 0.000 1.112 101 F CA 1.453 59.428 58.000 -0.042 0.000 1.212 101 F CB -0.870 38.093 39.000 -0.062 0.000 0.975 101 F HN 0.012 nan 8.300 nan 0.000 0.476 102 A N -0.182 122.595 122.820 -0.072 0.000 1.978 102 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 102 A C 1.832 179.338 177.584 -0.130 0.000 1.170 102 A CA 2.043 53.977 52.037 -0.173 0.000 0.636 102 A CB -1.061 17.898 19.000 -0.067 0.000 0.810 102 A HN 0.610 nan 8.150 nan 0.000 0.448 103 N N -0.952 117.714 118.700 -0.058 0.000 2.336 103 N HA 0.444 5.183 4.740 -0.001 0.000 0.189 103 N C 0.337 175.826 175.510 -0.034 0.000 1.113 103 N CA 0.523 53.550 53.050 -0.040 0.000 0.858 103 N CB 0.210 38.690 38.487 -0.012 0.000 0.970 103 N HN 0.710 nan 8.380 nan 0.000 0.471 107 D N 1.662 122.069 120.400 0.013 0.000 2.504 107 D HA 0.376 5.016 4.640 -0.001 0.000 0.243 107 D C 0.502 176.808 176.300 0.010 0.000 1.203 107 D CA 0.036 54.044 54.000 0.014 0.000 0.847 107 D CB -0.158 40.656 40.800 0.023 0.000 0.973 107 D HN 0.645 nan 8.370 nan 0.000 0.490 108 S N -2.219 113.474 115.700 -0.012 0.000 2.550 108 S HA 0.506 4.976 4.470 -0.001 0.000 0.270 108 S C -2.499 172.066 174.600 -0.059 0.000 1.145 108 S CA -1.220 56.961 58.200 -0.032 0.000 0.852 108 S CB 2.021 65.187 63.200 -0.057 0.000 1.119 108 S HN -0.255 nan 8.310 nan 0.000 0.465 109 P HA -0.057 nan 4.420 nan 0.000 0.216 109 P C 1.504 178.725 177.300 -0.131 0.000 1.150 109 P CA 0.866 63.913 63.100 -0.088 0.000 0.837 109 P CB 0.024 31.669 31.700 -0.092 0.000 0.786 110 V N -1.129 118.681 119.914 -0.173 0.000 2.379 110 V HA -0.137 3.983 4.120 -0.001 0.000 0.245 110 V C 1.724 177.683 176.094 -0.225 0.000 1.044 110 V CA 1.033 63.198 62.300 -0.225 0.000 1.036 110 V CB -0.914 30.747 31.823 -0.270 0.000 0.664 110 V HN 0.022 nan 8.190 nan 0.000 0.453 114 A N 0.763 123.480 122.820 -0.173 0.000 1.902 114 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 114 A C 2.003 179.588 177.584 0.002 0.000 1.181 114 A CA 2.243 54.164 52.037 -0.193 0.000 0.623 114 A CB -0.490 18.171 19.000 -0.566 0.000 0.818 114 A HN 0.519 nan 8.150 nan 0.000 0.443 115 K N -0.245 120.180 120.400 0.042 0.000 2.057 115 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 115 K C 2.029 178.648 176.600 0.032 0.000 1.049 115 K CA 1.191 57.528 56.287 0.082 0.000 0.931 115 K CB -0.323 32.217 32.500 0.066 0.000 0.714 115 K HN 0.347 nan 8.250 nan 0.000 0.440 116 A N 0.361 123.180 122.820 -0.001 0.000 2.125 116 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 116 A C 1.877 179.456 177.584 -0.008 0.000 1.156 116 A CA 1.790 53.821 52.037 -0.009 0.000 0.671 116 A CB -0.463 18.522 19.000 -0.025 0.000 0.794 116 A HN 0.428 nan 8.150 nan 0.000 0.459 117 T N -0.242 114.308 114.554 -0.006 0.000 2.939 117 T HA 0.106 4.456 4.350 -0.001 0.000 0.254 117 T C 1.704 176.417 174.700 0.021 0.000 1.041 117 T CA 0.807 62.906 62.100 -0.002 0.000 1.142 117 T CB -0.210 68.647 68.868 -0.018 0.000 0.874 117 T HN 0.351 nan 8.240 nan 0.000 0.452 118 L N 1.179 122.427 121.223 0.043 0.000 2.275 118 L HA 0.045 4.385 4.340 -0.001 0.000 0.215 118 L C 2.816 179.701 176.870 0.024 0.000 1.119 118 L CA 0.780 55.648 54.840 0.046 0.000 0.790 118 L CB -0.495 41.605 42.059 0.069 0.000 0.919 118 L HN 0.192 nan 8.230 nan 0.000 0.443 119 R N 0.802 121.314 120.500 0.020 0.000 2.139 119 R HA -0.190 4.150 4.340 -0.001 0.000 0.243 119 R C 1.017 177.322 176.300 0.008 0.000 1.145 119 R CA 1.723 57.829 56.100 0.010 0.000 0.976 119 R CB -0.070 30.233 30.300 0.006 0.000 0.866 119 R HN 0.406 nan 8.270 nan 0.000 0.449 120 N N -0.661 118.045 118.700 0.009 0.000 2.214 120 N HA 0.092 4.832 4.740 -0.001 0.000 0.214 120 N C 0.315 175.833 175.510 0.014 0.000 1.132 120 N CA 0.847 53.902 53.050 0.008 0.000 0.856 120 N CB 1.271 39.760 38.487 0.004 0.000 1.020 120 N HN 0.453 nan 8.380 nan 0.000 0.509 121 G N 0.997 109.809 108.800 0.019 0.000 2.160 121 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.251 121 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.251 121 G C 0.007 174.932 174.900 0.041 0.000 1.008 121 G CA 0.260 45.376 45.100 0.026 0.000 0.724 121 G HN 0.129 nan 8.290 nan 0.000 0.514 122 K N 0.446 120.871 120.400 0.041 0.000 2.098 122 K HA 0.514 4.834 4.320 -0.001 0.000 0.258 122 K C -2.362 174.287 176.600 0.081 0.000 0.973 122 K CA -2.090 54.227 56.287 0.050 0.000 0.898 122 K CB 1.732 34.247 32.500 0.025 0.000 1.057 122 K HN 0.101 nan 8.250 nan 0.000 0.447 123 P HA 0.137 nan 4.420 nan 0.000 0.276 123 P C -0.534 176.838 177.300 0.120 0.000 1.230 123 P CA -0.340 62.881 63.100 0.201 0.000 0.776 123 P CB 0.714 32.532 31.700 0.196 0.000 0.888 124 V N 4.327 124.324 119.914 0.139 0.000 2.448 124 V HA 0.261 4.380 4.120 -0.001 0.000 0.295 124 V C 0.243 176.365 176.094 0.047 0.000 1.025 124 V CA -0.724 61.600 62.300 0.039 0.000 0.859 124 V CB 2.172 34.025 31.823 0.050 0.000 0.988 124 V HN 0.265 nan 8.190 nan 0.000 0.431 125 V N 6.686 126.567 119.914 -0.054 0.000 2.417 125 V HA 0.518 4.637 4.120 -0.001 0.000 0.291 125 V C -0.267 175.685 176.094 -0.236 0.000 1.024 125 V CA -0.438 61.812 62.300 -0.084 0.000 0.861 125 V CB 1.685 33.463 31.823 -0.075 0.000 0.985 125 V HN 0.627 nan 8.190 nan 0.000 0.436 126 L N 4.172 125.190 121.223 -0.342 0.000 2.346 126 L HA 0.808 5.147 4.340 -0.001 0.000 0.276 126 L C 0.162 176.835 176.870 -0.328 0.000 1.006 126 L CA -0.673 53.901 54.840 -0.443 0.000 0.817 126 L CB 1.953 43.564 42.059 -0.747 0.000 1.272 126 L HN 0.681 nan 8.230 nan 0.000 0.421 127 A N 3.491 126.177 122.820 -0.223 0.000 2.394 127 A HA 0.564 4.883 4.320 -0.001 0.000 0.333 127 A C -0.098 177.443 177.584 -0.072 0.000 1.397 127 A CA -0.599 51.378 52.037 -0.100 0.000 0.884 127 A CB 0.507 19.460 19.000 -0.079 0.000 1.147 127 A HN 0.538 nan 8.150 nan 0.000 0.505 128 V N 0.855 120.734 119.914 -0.060 0.000 2.872 128 V HA 0.663 4.782 4.120 -0.001 0.000 0.307 128 V C 0.354 176.443 176.094 -0.008 0.000 1.072 128 V CA 0.552 62.815 62.300 -0.061 0.000 1.148 128 V CB 1.372 33.106 31.823 -0.149 0.000 0.954 128 V HN 1.140 nan 8.190 nan 0.000 0.490 129 S N 2.386 118.088 115.700 0.002 0.000 2.357 129 S HA 0.495 4.965 4.470 -0.001 0.000 0.209 129 S C -0.667 173.950 174.600 0.028 0.000 0.981 129 S CA 0.245 58.465 58.200 0.032 0.000 1.106 129 S CB 0.558 63.788 63.200 0.049 0.000 1.266 129 S HN 1.553 nan 8.310 nan 0.000 0.410 130 T N 2.600 117.170 114.554 0.027 0.000 2.982 130 T HA 0.392 4.741 4.350 -0.001 0.000 0.321 130 T C 0.500 175.220 174.700 0.033 0.000 1.229 130 T CA -0.491 61.625 62.100 0.027 0.000 1.044 130 T CB 1.002 69.880 68.868 0.017 0.000 1.184 130 T HN 0.602 nan 8.240 nan 0.000 0.477 131 N N 2.005 120.724 118.700 0.032 0.000 2.461 131 N HA 0.033 4.773 4.740 -0.001 0.000 0.188 131 N C 0.378 175.906 175.510 0.029 0.000 1.134 131 N CA 0.516 53.585 53.050 0.033 0.000 0.878 131 N CB 0.082 38.586 38.487 0.028 0.000 0.972 131 N HN 0.677 nan 8.380 nan 0.000 0.456 132 D N -1.776 118.639 120.400 0.026 0.000 2.501 132 D HA 0.302 4.941 4.640 -0.001 0.000 0.224 132 D C 1.211 177.525 176.300 0.022 0.000 1.202 132 D CA -0.243 53.770 54.000 0.022 0.000 0.829 132 D CB -0.054 40.758 40.800 0.018 0.000 1.023 132 D HN 0.167 nan 8.370 nan 0.000 0.499 133 A N 0.544 123.379 122.820 0.026 0.000 1.940 133 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 133 A C 1.878 179.481 177.584 0.031 0.000 1.176 133 A CA 0.940 52.989 52.037 0.020 0.000 0.631 133 A CB -0.499 18.513 19.000 0.020 0.000 0.814 133 A HN 0.369 nan 8.150 nan 0.000 0.446 134 L N -1.385 119.863 121.223 0.041 0.000 2.700 134 L HA 0.275 4.614 4.340 -0.001 0.000 0.234 134 L C 1.543 178.430 176.870 0.027 0.000 1.156 134 L CA -0.017 54.847 54.840 0.040 0.000 0.946 134 L CB 0.135 42.224 42.059 0.050 0.000 1.216 134 L HN 0.432 nan 8.230 nan 0.000 0.493 135 G N -0.338 108.475 108.800 0.022 0.000 3.392 135 G HA2 0.211 4.170 3.960 -0.001 0.000 0.188 135 G HA3 0.211 4.170 3.960 -0.001 0.000 0.188 135 G C 0.799 175.706 174.900 0.013 0.000 1.485 135 G CA -0.448 44.662 45.100 0.016 0.000 0.943 135 G HN -0.010 nan 8.290 nan 0.000 0.627 136 L N 0.628 121.857 121.223 0.011 0.000 2.265 136 L HA -0.014 4.326 4.340 -0.001 0.000 0.215 136 L C 2.241 179.116 176.870 0.009 0.000 1.117 136 L CA 0.547 55.392 54.840 0.009 0.000 0.782 136 L CB -0.079 41.985 42.059 0.009 0.000 0.914 136 L HN 0.282 nan 8.230 nan 0.000 0.441 137 N N 0.069 118.776 118.700 0.011 0.000 2.412 137 N HA -0.030 4.710 4.740 -0.001 0.000 0.184 137 N C 1.733 177.246 175.510 0.005 0.000 1.101 137 N CA 0.772 53.828 53.050 0.009 0.000 0.881 137 N CB 0.252 38.746 38.487 0.012 0.000 0.969 137 N HN 0.258 nan 8.380 nan 0.000 0.459 138 G N 0.267 109.070 108.800 0.005 0.000 2.446 138 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 138 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 138 G C 1.560 176.456 174.900 -0.006 0.000 1.168 138 G CA 0.839 45.940 45.100 0.003 0.000 0.771 138 G HN 0.219 nan 8.290 nan 0.000 0.551 139 V N 1.342 121.253 119.914 -0.005 0.000 2.515 139 V HA -0.160 3.960 4.120 -0.001 0.000 0.250 139 V C 2.584 178.670 176.094 -0.014 0.000 1.058 139 V CA 1.696 63.990 62.300 -0.011 0.000 1.064 139 V CB -0.381 31.436 31.823 -0.009 0.000 0.675 139 V HN 0.330 nan 8.190 nan 0.000 0.461 140 N N -0.120 118.576 118.700 -0.007 0.000 2.171 140 N HA 0.008 4.747 4.740 -0.001 0.000 0.184 140 N C 1.052 176.569 175.510 0.012 0.000 1.021 140 N CA 0.537 53.586 53.050 -0.002 0.000 0.854 140 N CB -0.197 38.297 38.487 0.011 0.000 0.994 140 N HN 0.399 nan 8.380 nan 0.000 0.426 147 T N 2.296 116.808 114.554 -0.070 0.000 2.889 147 T HA 0.355 4.704 4.350 -0.001 0.000 0.291 147 T C 0.075 174.705 174.700 -0.117 0.000 0.995 147 T CA -0.235 61.809 62.100 -0.093 0.000 1.092 147 T CB 0.968 69.763 68.868 -0.120 0.000 0.954 147 T HN 0.326 nan 8.240 nan 0.000 0.506 148 K N 3.316 123.660 120.400 -0.094 0.000 2.511 148 K HA -0.049 4.271 4.320 -0.001 0.000 0.280 148 K C 0.508 177.038 176.600 -0.116 0.000 1.008 148 K CA 0.124 56.359 56.287 -0.087 0.000 1.050 148 K CB 0.088 32.562 32.500 -0.044 0.000 0.889 148 K HN 0.596 nan 8.250 nan 0.000 0.484 149 N N 0.501 119.105 118.700 -0.159 0.000 2.850 149 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 149 N C -0.743 174.620 175.510 -0.246 0.000 1.060 149 N CA 1.071 54.054 53.050 -0.112 0.000 0.825 149 N CB -1.341 37.162 38.487 0.026 0.000 1.132 149 N HN 0.482 nan 8.380 nan 0.000 0.564 150 I N 0.847 121.137 120.570 -0.467 0.000 2.378 150 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 150 I C -0.361 175.436 176.117 -0.533 0.000 0.992 150 I CA -0.703 60.409 61.300 -0.313 0.000 1.154 150 I CB 0.916 38.874 38.000 -0.070 0.000 1.315 150 I HN -0.116 nan 8.210 nan 0.000 0.448 151 Y N 4.976 125.324 120.300 0.080 0.000 2.536 151 Y HA 0.593 5.143 4.550 -0.000 0.000 0.347 151 Y C -0.711 175.233 175.900 0.073 0.000 1.000 151 Y CA -0.847 57.344 58.100 0.152 0.000 1.051 151 Y CB 1.702 40.208 38.460 0.077 0.000 1.259 151 Y HN 0.251 nan 8.280 nan 0.000 0.468 152 F N 0.656 120.737 119.950 0.219 0.000 2.495 152 F HA 0.532 5.058 4.527 -0.001 0.000 0.327 152 F C -0.292 175.611 175.800 0.171 0.000 1.103 152 F CA -1.332 56.777 58.000 0.182 0.000 0.949 152 F CB 1.406 40.568 39.000 0.269 0.000 1.142 152 F HN 0.072 nan 8.300 nan 0.000 0.457 153 V N 5.060 125.114 119.914 0.233 0.000 2.529 153 V HA 0.100 4.220 4.120 -0.001 0.000 0.292 153 V C -1.966 174.307 176.094 0.298 0.000 1.028 153 V CA -1.463 60.940 62.300 0.173 0.000 1.074 153 V CB 0.156 32.019 31.823 0.067 0.000 0.958 153 V HN 0.522 nan 8.190 nan 0.000 0.481 154 P HA 0.089 nan 4.420 nan 0.000 0.264 154 P C -0.776 176.614 177.300 0.150 0.000 1.179 154 P CA 0.569 63.718 63.100 0.083 0.000 0.763 154 P CB 0.140 31.813 31.700 -0.045 0.000 0.806 155 F N 0.172 120.141 119.950 0.032 0.000 2.685 155 F HA 0.914 5.441 4.527 -0.001 0.000 0.315 155 F C -0.073 175.751 175.800 0.040 0.000 1.126 155 F CA -0.751 57.277 58.000 0.047 0.000 0.950 155 F CB 1.119 40.176 39.000 0.096 0.000 1.360 155 F HN 0.546 nan 8.300 nan 0.000 0.469 156 G N -0.038 108.936 108.800 0.290 0.000 2.427 156 G HA2 0.363 4.323 3.960 -0.001 0.000 0.306 156 G HA3 0.363 4.323 3.960 -0.001 0.000 0.306 156 G C -2.219 172.841 174.900 0.268 0.000 1.280 156 G CA -1.142 44.082 45.100 0.207 0.000 0.837 156 G HN 0.794 nan 8.290 nan 0.000 0.482 157 Q N 0.690 120.650 119.800 0.268 0.000 2.289 157 Q HA 0.172 4.512 4.340 -0.001 0.000 0.273 157 Q C 0.213 176.423 176.000 0.352 0.000 1.029 157 Q CA 0.267 56.236 55.803 0.277 0.000 0.896 157 Q CB 1.104 29.990 28.738 0.247 0.000 1.182 157 Q HN 0.671 nan 8.270 nan 0.000 0.385 158 D N 0.833 121.382 120.400 0.248 0.000 2.367 158 D HA 0.102 4.741 4.640 -0.001 0.000 0.207 158 D C -0.011 176.408 176.300 0.199 0.000 1.034 158 D CA 0.111 54.256 54.000 0.241 0.000 0.861 158 D CB 0.564 41.465 40.800 0.169 0.000 0.943 158 D HN 0.381 nan 8.370 nan 0.000 0.515 159 A N 1.043 123.939 122.820 0.126 0.000 3.200 159 A HA 0.426 4.746 4.320 -0.001 0.000 0.274 159 A C -2.384 175.188 177.584 -0.020 0.000 1.220 159 A CA -0.776 51.285 52.037 0.041 0.000 0.904 159 A CB 0.981 20.007 19.000 0.044 0.000 1.415 159 A HN -0.154 nan 8.150 nan 0.000 0.630 160 P HA -0.134 nan 4.420 nan 0.000 0.220 160 P C 1.116 178.360 177.300 -0.092 0.000 1.148 160 P CA 1.376 64.403 63.100 -0.121 0.000 0.803 160 P CB 0.454 31.992 31.700 -0.269 0.000 0.782 161 E N -0.142 120.001 120.200 -0.094 0.000 2.075 161 E HA -0.013 4.337 4.350 -0.001 0.000 0.190 161 E C 1.841 178.422 176.600 -0.033 0.000 0.969 161 E CA 0.924 57.287 56.400 -0.060 0.000 0.815 161 E CB -0.555 29.108 29.700 -0.062 0.000 0.776 161 E HN 0.235 nan 8.360 nan 0.000 0.457 162 K N 0.797 121.182 120.400 -0.025 0.000 2.062 162 K HA 0.003 4.323 4.320 -0.001 0.000 0.205 162 K C 0.553 177.153 176.600 0.000 0.000 1.051 162 K CA 0.976 57.258 56.287 -0.008 0.000 0.941 162 K CB 0.244 32.744 32.500 -0.001 0.000 0.719 162 K HN -0.114 nan 8.250 nan 0.000 0.440 163 K N 0.043 120.446 120.400 0.005 0.000 2.753 163 K HA 0.175 4.495 4.320 -0.001 0.000 0.185 163 K C -2.517 174.093 176.600 0.017 0.000 1.071 163 K CA -1.278 55.018 56.287 0.015 0.000 0.999 163 K CB 1.769 34.285 32.500 0.028 0.000 1.244 163 K HN -0.148 nan 8.250 nan 0.000 0.594 164 P HA -0.151 nan 4.420 nan 0.000 0.218 164 P C 0.345 177.659 177.300 0.023 0.000 1.148 164 P CA 1.200 64.304 63.100 0.006 0.000 0.822 164 P CB 0.269 31.969 31.700 -0.001 0.000 0.784 165 N N -1.719 116.998 118.700 0.028 0.000 2.270 165 N HA 0.054 4.794 4.740 -0.001 0.000 0.198 165 N C 0.630 176.171 175.510 0.050 0.000 1.117 165 N CA 0.242 53.314 53.050 0.037 0.000 0.845 165 N CB -0.194 38.310 38.487 0.028 0.000 0.980 165 N HN 0.053 nan 8.380 nan 0.000 0.486 169 A N 4.224 127.150 122.820 0.176 0.000 2.386 169 A HA 0.716 5.036 4.320 -0.001 0.000 0.248 169 A C 0.454 178.111 177.584 0.122 0.000 1.082 169 A CA -0.072 52.082 52.037 0.195 0.000 0.789 169 A CB 0.363 19.448 19.000 0.141 0.000 1.025 169 A HN 0.851 nan 8.150 nan 0.000 0.490 173 L N 2.099 123.340 121.223 0.030 0.000 2.629 173 L HA 0.346 4.686 4.340 -0.001 0.000 0.230 173 L C 2.283 179.149 176.870 -0.007 0.000 1.151 173 L CA 0.024 54.865 54.840 0.002 0.000 0.924 173 L CB -0.117 41.921 42.059 -0.033 0.000 1.137 173 L HN 0.068 nan 8.230 nan 0.000 0.457 174 L N 0.234 121.433 121.223 -0.040 0.000 1.989 174 L HA -0.248 4.091 4.340 -0.001 0.000 0.211 174 L C 2.360 179.210 176.870 -0.032 0.000 1.071 174 L CA 1.785 56.563 54.840 -0.102 0.000 0.749 174 L CB 0.161 42.023 42.059 -0.328 0.000 0.890 174 L HN 0.236 nan 8.230 nan 0.000 0.431 175 E N 0.088 120.304 120.200 0.026 0.000 2.077 175 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 175 E C 1.875 178.485 176.600 0.016 0.000 0.989 175 E CA 1.441 57.869 56.400 0.046 0.000 0.800 175 E CB -0.287 29.465 29.700 0.087 0.000 0.746 175 E HN 0.513 nan 8.360 nan 0.000 0.452 176 D N -0.336 120.071 120.400 0.012 0.000 2.144 176 D HA -0.106 4.533 4.640 -0.001 0.000 0.199 176 D C 1.757 178.045 176.300 -0.020 0.000 0.984 176 D CA 1.401 55.398 54.000 -0.004 0.000 0.834 176 D CB -0.342 40.455 40.800 -0.004 0.000 0.955 176 D HN 0.179 nan 8.370 nan 0.000 0.465 177 T N 0.427 114.970 114.554 -0.018 0.000 2.737 177 T HA -0.113 4.237 4.350 -0.001 0.000 0.265 177 T C 2.174 176.839 174.700 -0.059 0.000 1.038 177 T CA 1.348 63.434 62.100 -0.023 0.000 1.144 177 T CB -0.373 68.497 68.868 0.003 0.000 0.866 177 T HN 0.146 nan 8.240 nan 0.000 0.434 178 V N 0.915 120.799 119.914 -0.051 0.000 2.626 178 V HA -0.002 4.117 4.120 -0.001 0.000 0.252 178 V C 2.143 178.191 176.094 -0.076 0.000 1.067 178 V CA 1.311 63.571 62.300 -0.066 0.000 1.081 178 V CB -0.893 30.905 31.823 -0.042 0.000 0.686 178 V HN 0.467 nan 8.190 nan 0.000 0.468 179 L N -0.113 121.078 121.223 -0.054 0.000 2.046 179 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 179 L C 3.019 179.839 176.870 -0.084 0.000 1.077 179 L CA 1.985 56.794 54.840 -0.052 0.000 0.747 179 L CB -0.577 41.465 42.059 -0.029 0.000 0.896 179 L HN 0.333 nan 8.230 nan 0.000 0.432 180 E N -0.106 120.032 120.200 -0.103 0.000 2.106 180 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 180 E C 2.248 178.686 176.600 -0.270 0.000 0.984 180 E CA 1.278 57.593 56.400 -0.142 0.000 0.806 180 E CB -0.242 29.389 29.700 -0.115 0.000 0.750 180 E HN 0.464 nan 8.360 nan 0.000 0.458 181 A N 1.089 123.691 122.820 -0.364 0.000 1.930 181 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 181 A C 2.338 179.705 177.584 -0.362 0.000 1.175 181 A CA 0.889 52.527 52.037 -0.665 0.000 0.627 181 A CB -0.679 18.005 19.000 -0.528 0.000 0.815 181 A HN 0.193 nan 8.150 nan 0.000 0.443 182 L N -0.769 120.342 121.223 -0.187 0.000 2.265 182 L HA -0.212 4.128 4.340 -0.001 0.000 0.215 182 L C 2.263 179.082 176.870 -0.084 0.000 1.117 182 L CA 1.164 55.944 54.840 -0.099 0.000 0.782 182 L CB -0.367 41.655 42.059 -0.062 0.000 0.914 182 L HN 0.491 nan 8.230 nan 0.000 0.441 183 Q N -0.317 119.417 119.800 -0.110 0.000 2.320 183 Q HA 0.161 4.500 4.340 -0.001 0.000 0.201 183 Q C 1.189 177.144 176.000 -0.074 0.000 0.910 183 Q CA 0.445 56.203 55.803 -0.074 0.000 0.946 183 Q CB 0.639 29.338 28.738 -0.065 0.000 1.062 183 Q HN 0.505 nan 8.270 nan 0.000 0.503 184 G N 2.026 110.747 108.800 -0.132 0.000 2.221 184 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.265 184 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.265 184 G C -0.328 174.545 174.900 -0.046 0.000 1.041 184 G CA 0.160 45.227 45.100 -0.056 0.000 0.807 184 G HN 0.080 nan 8.290 nan 0.000 0.502 185 K N -0.435 119.832 120.400 -0.221 0.000 2.318 185 K HA 0.589 4.909 4.320 -0.001 0.000 0.249 185 K C -0.257 176.268 176.600 -0.124 0.000 0.942 185 K CA -1.232 55.011 56.287 -0.073 0.000 0.808 185 K CB 1.829 34.299 32.500 -0.049 0.000 1.189 185 K HN 0.194 nan 8.250 nan 0.000 0.428 186 Q N 1.964 121.844 119.800 0.133 0.000 2.294 186 Q HA 0.191 4.531 4.340 -0.001 0.000 0.257 186 Q C -0.867 175.180 176.000 0.079 0.000 0.955 186 Q CA -0.550 55.376 55.803 0.205 0.000 0.936 186 Q CB 0.641 29.552 28.738 0.289 0.000 1.188 186 Q HN 0.536 nan 8.270 nan 0.000 0.420 187 L N 4.383 125.637 121.223 0.051 0.000 2.513 187 L HA 0.131 4.470 4.340 -0.001 0.000 0.272 187 L C -0.811 176.073 176.870 0.023 0.000 1.187 187 L CA 0.994 55.847 54.840 0.021 0.000 0.895 187 L CB 0.346 42.412 42.059 0.012 0.000 1.147 187 L HN 0.638 nan 8.230 nan 0.000 0.483 188 Q N 5.896 125.697 119.800 0.002 0.000 2.301 188 Q HA 0.584 4.923 4.340 -0.001 0.000 0.267 188 Q C -2.193 173.790 176.000 -0.029 0.000 1.035 188 Q CA -1.750 54.045 55.803 -0.013 0.000 0.856 188 Q CB 0.988 29.721 28.738 -0.009 0.000 1.337 188 Q HN 0.571 nan 8.270 nan 0.000 0.450 189 P HA 0.109 nan 4.420 nan 0.000 0.275 189 P C 0.285 177.533 177.300 -0.087 0.000 1.227 189 P CA -0.197 62.866 63.100 -0.062 0.000 0.781 189 P CB 1.187 32.845 31.700 -0.070 0.000 0.906 190 V N 2.769 122.620 119.914 -0.105 0.000 2.992 190 V HA 0.006 4.125 4.120 -0.001 0.000 0.250 190 V C 0.545 176.417 176.094 -0.370 0.000 1.090 190 V CA 0.623 62.838 62.300 -0.141 0.000 1.101 190 V CB 0.404 32.193 31.823 -0.056 0.000 0.743 190 V HN 0.287 nan 8.190 nan 0.000 0.468 191 V N 2.814 122.519 119.914 -0.348 0.000 2.350 191 V HA 0.540 4.659 4.120 -0.001 0.000 0.276 191 V C -0.161 175.774 176.094 -0.265 0.000 1.028 191 V CA -0.142 61.889 62.300 -0.449 0.000 0.860 191 V CB 1.051 32.679 31.823 -0.326 0.000 0.990 191 V HN 0.274 nan 8.190 nan 0.000 0.453 192 V N 1.816 121.579 119.914 -0.253 0.000 3.160 192 V HA 0.641 4.761 4.120 -0.001 0.000 0.310 192 V C -0.395 175.645 176.094 -0.089 0.000 1.181 192 V CA -1.080 61.135 62.300 -0.141 0.000 1.047 192 V CB 2.367 34.096 31.823 -0.156 0.000 1.068 192 V HN 0.730 nan 8.190 nan 0.000 0.441 193 E N 0.995 121.133 120.200 -0.103 0.000 1.932 193 E HA 0.186 4.536 4.350 -0.001 0.000 0.259 193 E C 0.410 176.833 176.600 -0.294 0.000 1.099 193 E CA -0.313 55.889 56.400 -0.330 0.000 0.970 193 E CB 1.062 30.400 29.700 -0.603 0.000 1.143 193 E HN 0.694 nan 8.360 nan 0.000 0.441 194 K N 2.571 122.935 120.400 -0.061 0.000 2.152 194 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 194 K C 1.304 177.976 176.600 0.120 0.000 1.048 194 K CA 1.481 57.835 56.287 0.111 0.000 0.933 194 K CB -0.265 32.331 32.500 0.159 0.000 0.721 194 K HN 0.480 nan 8.250 nan 0.000 0.447 195 F N -0.591 119.442 119.950 0.139 0.000 2.494 195 F HA 0.085 4.612 4.527 -0.001 0.000 0.298 195 F C 1.177 176.990 175.800 0.022 0.000 1.106 195 F CA 0.466 58.513 58.000 0.077 0.000 1.452 195 F CB -0.408 38.621 39.000 0.049 0.000 1.085 195 F HN -0.109 nan 8.300 nan 0.000 0.569 196 R N -0.793 119.450 120.500 -0.429 0.000 2.320 196 R HA 0.177 4.516 4.340 -0.001 0.000 0.211 196 R C -0.883 174.980 176.300 -0.727 0.000 0.931 196 R CA 0.092 55.874 56.100 -0.530 0.000 1.071 196 R CB -0.124 29.725 30.300 -0.752 0.000 1.025 196 R HN 0.346 nan 8.270 nan 0.000 0.495 200 L N 0.000 121.256 121.223 0.055 0.000 2.949 200 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 200 L CA 0.000 54.874 54.840 0.056 0.000 0.813 200 L CB 0.000 42.106 42.059 0.079 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502