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 1oe9_1_B DATA FIRST_RESID 4 DATA SEQUENCE FNKDQLEEFK EAFELFDRVG DGKILYSQCG DVMRALGQNP TNAEVLKVLG DATA SEQUENCE NPKSDELKSR RVDFETFLPM LQAVAKXXXX XXYEDYLEGF RVFDXXGNGK DATA SEQUENCE VMGAELRHVL TTLGEKMTEE EVETVLAGHE DSNGCINYEA FLKHILS 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.807 175.800 0.012 0.000 0.967 4 F CA 0.000 58.034 58.000 0.056 0.000 1.383 4 F CB 0.000 39.079 39.000 0.132 0.000 1.145 5 N N 0.724 119.532 118.700 0.181 0.000 2.413 5 N HA 0.534 5.267 4.740 -0.012 0.000 0.266 5 N C 0.898 176.425 175.510 0.029 0.000 1.238 5 N CA 0.022 53.116 53.050 0.075 0.000 0.972 5 N CB 0.537 39.046 38.487 0.038 0.000 1.210 5 N HN 0.697 nan 8.380 nan 0.000 0.547 6 K N -0.240 120.166 120.400 0.010 0.000 2.063 6 K HA -0.185 4.127 4.320 -0.012 0.000 0.208 6 K C 1.413 177.973 176.600 -0.067 0.000 1.048 6 K CA 2.218 58.498 56.287 -0.012 0.000 0.928 6 K CB -1.415 31.081 32.500 -0.008 0.000 0.713 6 K HN 0.724 nan 8.250 nan 0.000 0.442 7 D N 0.262 120.613 120.400 -0.081 0.000 2.097 7 D HA -0.127 4.506 4.640 -0.012 0.000 0.195 7 D C 2.269 178.429 176.300 -0.233 0.000 0.989 7 D CA 1.318 55.246 54.000 -0.120 0.000 0.827 7 D CB -0.182 40.565 40.800 -0.088 0.000 0.966 7 D HN 0.665 nan 8.370 nan 0.000 0.456 8 Q N -0.054 119.555 119.800 -0.318 0.000 2.061 8 Q HA -0.085 4.247 4.340 -0.012 0.000 0.204 8 Q C 2.478 177.910 176.000 -0.947 0.000 0.984 8 Q CA 0.734 56.087 55.803 -0.750 0.000 0.846 8 Q CB -0.150 28.171 28.738 -0.696 0.000 0.902 8 Q HN 0.325 nan 8.270 nan 0.000 0.421 9 L N 0.368 121.346 121.223 -0.408 0.000 2.131 9 L HA -0.227 4.106 4.340 -0.012 0.000 0.210 9 L C 2.784 179.538 176.870 -0.192 0.000 1.092 9 L CA 1.560 56.337 54.840 -0.105 0.000 0.759 9 L CB -0.873 41.255 42.059 0.115 0.000 0.903 9 L HN 0.395 nan 8.230 nan 0.000 0.435 10 E N 0.518 120.590 120.200 -0.213 0.000 2.072 10 E HA -0.276 4.066 4.350 -0.012 0.000 0.190 10 E C 1.974 178.462 176.600 -0.185 0.000 0.982 10 E CA 1.272 57.556 56.400 -0.192 0.000 0.803 10 E CB -0.544 29.078 29.700 -0.130 0.000 0.755 10 E HN 0.651 nan 8.360 nan 0.000 0.453 11 E N -1.189 118.889 120.200 -0.204 0.000 2.077 11 E HA -0.118 4.225 4.350 -0.012 0.000 0.193 11 E C 1.817 178.461 176.600 0.072 0.000 0.989 11 E CA 1.260 57.598 56.400 -0.104 0.000 0.800 11 E CB -0.226 29.381 29.700 -0.156 0.000 0.746 11 E HN 0.492 nan 8.360 nan 0.000 0.452 12 F N 1.298 121.216 119.950 -0.053 0.000 2.186 12 F HA 0.009 4.529 4.527 -0.012 0.000 0.299 12 F C 2.347 178.125 175.800 -0.036 0.000 1.090 12 F CA 1.034 59.064 58.000 0.049 0.000 1.307 12 F CB -0.835 38.278 39.000 0.189 0.000 1.019 12 F HN 0.032 nan 8.300 nan 0.000 0.489 13 K N 0.698 120.914 120.400 -0.306 0.000 2.057 13 K HA -0.165 4.147 4.320 -0.012 0.000 0.206 13 K C 2.346 178.845 176.600 -0.168 0.000 1.050 13 K CA 1.682 57.505 56.287 -0.773 0.000 0.935 13 K CB -0.129 31.735 32.500 -1.060 0.000 0.715 13 K HN 0.233 nan 8.250 nan 0.000 0.439 14 E N 0.633 120.785 120.200 -0.081 0.000 2.058 14 E HA -0.170 4.173 4.350 -0.012 0.000 0.194 14 E C 1.902 178.550 176.600 0.081 0.000 0.997 14 E CA 1.542 57.940 56.400 -0.002 0.000 0.801 14 E CB -0.996 28.699 29.700 -0.008 0.000 0.746 14 E HN 0.574 nan 8.360 nan 0.000 0.450 15 A N -0.320 122.585 122.820 0.141 0.000 1.877 15 A HA 0.056 4.368 4.320 -0.012 0.000 0.216 15 A C 2.241 180.021 177.584 0.326 0.000 1.186 15 A CA 1.692 53.863 52.037 0.223 0.000 0.620 15 A CB -0.675 18.471 19.000 0.242 0.000 0.822 15 A HN 0.643 nan 8.150 nan 0.000 0.443 16 F N 1.039 121.047 119.950 0.096 0.000 2.126 16 F HA -0.198 4.321 4.527 -0.013 0.000 0.299 16 F C 2.289 178.150 175.800 0.101 0.000 1.096 16 F CA 2.203 60.217 58.000 0.024 0.000 1.255 16 F CB -0.009 39.006 39.000 0.025 0.000 0.997 16 F HN 0.266 nan 8.300 nan 0.000 0.479 17 E N 0.519 120.853 120.200 0.223 0.000 2.150 17 E HA -0.167 4.175 4.350 -0.012 0.000 0.193 17 E C 2.414 179.022 176.600 0.013 0.000 0.985 17 E CA 1.035 57.498 56.400 0.104 0.000 0.814 17 E CB -0.483 29.273 29.700 0.093 0.000 0.752 17 E HN 0.502 nan 8.360 nan 0.000 0.466 18 L N -0.281 120.953 121.223 0.018 0.000 2.191 18 L HA -0.133 4.200 4.340 -0.012 0.000 0.212 18 L C 1.997 178.718 176.870 -0.248 0.000 1.103 18 L CA 0.988 55.758 54.840 -0.116 0.000 0.769 18 L CB -0.348 41.611 42.059 -0.166 0.000 0.908 18 L HN 0.057 nan 8.230 nan 0.000 0.438 19 F N -0.637 119.201 119.950 -0.188 0.000 2.789 19 F HA -0.015 4.504 4.527 -0.012 0.000 0.300 19 F C 1.003 176.658 175.800 -0.243 0.000 1.132 19 F CA -0.284 57.581 58.000 -0.225 0.000 1.404 19 F CB -0.125 38.688 39.000 -0.310 0.000 1.114 19 F HN 0.004 nan 8.300 nan 0.000 0.584 20 D N 0.833 121.176 120.400 -0.095 0.000 2.344 20 D HA 0.060 4.693 4.640 -0.012 0.000 0.253 20 D C 0.931 177.197 176.300 -0.057 0.000 1.255 20 D CA 0.183 54.127 54.000 -0.093 0.000 0.894 20 D CB 0.491 41.248 40.800 -0.071 0.000 1.067 20 D HN 0.129 nan 8.370 nan 0.000 0.492 21 R N 2.632 123.106 120.500 -0.042 0.000 2.359 21 R HA 0.138 4.471 4.340 -0.012 0.000 0.231 21 R C 0.584 176.873 176.300 -0.019 0.000 0.913 21 R CA 0.038 56.117 56.100 -0.034 0.000 1.075 21 R CB 0.667 30.951 30.300 -0.028 0.000 1.087 21 R HN 0.334 nan 8.270 nan 0.000 0.515 22 V N -1.783 118.124 119.914 -0.012 0.000 3.548 22 V HA 0.247 4.360 4.120 -0.012 0.000 0.279 22 V C 1.231 177.328 176.094 0.005 0.000 1.446 22 V CA 0.635 62.935 62.300 -0.001 0.000 1.023 22 V CB 1.212 33.039 31.823 0.008 0.000 0.820 22 V HN 0.477 nan 8.190 nan 0.000 0.438 23 G N 2.256 111.059 108.800 0.005 0.000 2.179 23 G HA2 -0.279 3.673 3.960 -0.012 0.000 0.260 23 G HA3 -0.279 3.673 3.960 -0.012 0.000 0.260 23 G C 0.482 175.399 174.900 0.029 0.000 0.977 23 G CA 0.523 45.631 45.100 0.013 0.000 0.641 23 G HN 0.679 nan 8.290 nan 0.000 0.533 24 D N 0.347 120.770 120.400 0.038 0.000 2.319 24 D HA 0.375 5.007 4.640 -0.012 0.000 0.230 24 D C 1.711 178.063 176.300 0.087 0.000 1.094 24 D CA 0.446 54.479 54.000 0.055 0.000 0.856 24 D CB -0.673 40.160 40.800 0.054 0.000 0.915 24 D HN 1.606 nan 8.370 nan 0.000 0.517 25 G N 0.147 109.005 108.800 0.097 0.000 2.160 25 G HA2 -0.300 3.652 3.960 -0.012 0.000 0.251 25 G HA3 -0.300 3.652 3.960 -0.012 0.000 0.251 25 G C 0.040 175.104 174.900 0.274 0.000 1.008 25 G CA 0.370 45.570 45.100 0.167 0.000 0.724 25 G HN 0.506 nan 8.290 nan 0.000 0.514 26 K N -0.466 120.036 120.400 0.170 0.000 2.395 26 K HA 0.786 5.099 4.320 -0.012 0.000 0.247 26 K C 0.401 176.981 176.600 -0.033 0.000 0.973 26 K CA -0.844 55.553 56.287 0.183 0.000 0.828 26 K CB 2.238 34.835 32.500 0.161 0.000 1.272 26 K HN 0.415 nan 8.250 nan 0.000 0.439 27 I N -1.694 118.826 120.570 -0.083 0.000 3.023 27 I HA 0.478 4.641 4.170 -0.012 0.000 0.312 27 I C -0.671 175.467 176.117 0.035 0.000 1.056 27 I CA -1.294 59.914 61.300 -0.152 0.000 1.033 27 I CB 1.080 38.824 38.000 -0.426 0.000 1.233 27 I HN 0.367 nan 8.210 nan 0.000 0.462 28 L N 1.666 122.915 121.223 0.042 0.000 2.453 28 L HA 0.173 4.505 4.340 -0.012 0.000 0.261 28 L C 0.794 177.787 176.870 0.205 0.000 1.179 28 L CA -0.295 54.618 54.840 0.122 0.000 0.813 28 L CB 0.361 42.470 42.059 0.084 0.000 1.110 28 L HN 0.623 nan 8.230 nan 0.000 0.466 29 Y N 0.743 121.071 120.300 0.047 0.000 2.151 29 Y HA -0.296 4.247 4.550 -0.012 0.000 0.284 29 Y C 2.763 178.689 175.900 0.043 0.000 1.166 29 Y CA 1.806 59.940 58.100 0.057 0.000 1.163 29 Y CB -0.510 37.976 38.460 0.045 0.000 0.974 29 Y HN 0.747 nan 8.280 nan 0.000 0.511 30 S N -0.875 114.940 115.700 0.192 0.000 2.474 30 S HA -0.176 4.287 4.470 -0.012 0.000 0.235 30 S C 1.570 176.206 174.600 0.060 0.000 0.997 30 S CA 1.031 59.294 58.200 0.106 0.000 0.949 30 S CB -0.372 62.878 63.200 0.082 0.000 0.766 30 S HN 0.579 nan 8.310 nan 0.000 0.517 31 Q N -0.202 119.624 119.800 0.043 0.000 2.424 31 Q HA 0.146 4.478 4.340 -0.012 0.000 0.204 31 Q C 1.930 177.880 176.000 -0.084 0.000 0.933 31 Q CA 0.445 56.234 55.803 -0.024 0.000 0.929 31 Q CB -0.361 28.350 28.738 -0.045 0.000 1.037 31 Q HN 0.611 nan 8.270 nan 0.000 0.511 32 C N 0.394 119.700 119.300 0.011 0.000 2.413 32 C HA -0.142 4.311 4.460 -0.012 0.000 0.276 32 C C 2.691 177.748 174.990 0.111 0.000 1.236 32 C CA 1.363 60.462 59.018 0.135 0.000 1.735 32 C CB -1.265 26.559 27.740 0.140 0.000 2.031 32 C HN 0.755 nan 8.230 nan 0.000 0.474 33 G N 0.477 109.293 108.800 0.026 0.000 2.440 33 G HA2 -0.236 3.716 3.960 -0.012 0.000 0.218 33 G HA3 -0.236 3.716 3.960 -0.012 0.000 0.218 33 G C 1.162 176.042 174.900 -0.033 0.000 1.154 33 G CA 1.363 46.464 45.100 0.002 0.000 0.767 33 G HN 0.522 nan 8.290 nan 0.000 0.552 34 D N 0.234 120.585 120.400 -0.081 0.000 2.117 34 D HA -0.089 4.543 4.640 -0.012 0.000 0.197 34 D C 2.761 178.865 176.300 -0.328 0.000 0.987 34 D CA 0.806 54.726 54.000 -0.132 0.000 0.829 34 D CB -0.435 40.315 40.800 -0.084 0.000 0.961 34 D HN 0.236 nan 8.370 nan 0.000 0.460 35 V N 1.010 120.605 119.914 -0.531 0.000 2.358 35 V HA -0.222 3.890 4.120 -0.012 0.000 0.246 35 V C 2.524 178.540 176.094 -0.131 0.000 1.047 35 V CA 1.256 63.179 62.300 -0.628 0.000 1.035 35 V CB -0.414 30.963 31.823 -0.743 0.000 0.658 35 V HN 0.179 nan 8.190 nan 0.000 0.452 36 M N -0.636 118.997 119.600 0.056 0.000 2.117 36 M HA -0.188 4.284 4.480 -0.012 0.000 0.262 36 M C 2.453 178.735 176.300 -0.031 0.000 1.065 36 M CA 1.913 57.238 55.300 0.043 0.000 1.114 36 M CB -0.471 32.135 32.600 0.011 0.000 1.361 36 M HN 0.199 nan 8.290 nan 0.000 0.408 37 R N 0.134 120.614 120.500 -0.032 0.000 2.075 37 R HA -0.025 4.308 4.340 -0.012 0.000 0.232 37 R C 2.341 178.638 176.300 -0.005 0.000 1.126 37 R CA 1.358 57.448 56.100 -0.016 0.000 0.963 37 R CB -0.532 29.767 30.300 -0.002 0.000 0.858 37 R HN 0.364 nan 8.270 nan 0.000 0.435 38 A N 0.719 123.536 122.820 -0.005 0.000 2.019 38 A HA -0.102 4.211 4.320 -0.012 0.000 0.219 38 A C 1.552 179.155 177.584 0.032 0.000 1.164 38 A CA 1.146 53.216 52.037 0.056 0.000 0.644 38 A CB -0.065 19.023 19.000 0.147 0.000 0.805 38 A HN 0.092 nan 8.150 nan 0.000 0.449 39 L N -1.408 119.795 121.223 -0.032 0.000 2.628 39 L HA 0.322 4.654 4.340 -0.012 0.000 0.229 39 L C 1.626 178.444 176.870 -0.086 0.000 1.137 39 L CA 0.918 55.701 54.840 -0.096 0.000 0.909 39 L CB -0.345 41.531 42.059 -0.304 0.000 1.137 39 L HN 0.586 nan 8.230 nan 0.000 0.470 40 G N -2.048 106.730 108.800 -0.036 0.000 2.179 40 G HA2 -0.202 3.750 3.960 -0.012 0.000 0.220 40 G HA3 -0.202 3.750 3.960 -0.012 0.000 0.220 40 G C 0.469 175.360 174.900 -0.015 0.000 0.990 40 G CA -0.376 44.714 45.100 -0.016 0.000 0.646 40 G HN 0.279 nan 8.290 nan 0.000 0.517 41 Q N 0.516 120.298 119.800 -0.029 0.000 2.306 41 Q HA 0.444 4.776 4.340 -0.012 0.000 0.241 41 Q C -0.036 175.964 176.000 0.001 0.000 0.948 41 Q CA -0.172 55.623 55.803 -0.013 0.000 0.886 41 Q CB 0.660 29.381 28.738 -0.030 0.000 1.227 41 Q HN 0.382 nan 8.270 nan 0.000 0.457 42 N N 2.115 120.826 118.700 0.018 0.000 2.757 42 N HA 0.238 4.970 4.740 -0.012 0.000 0.296 42 N C -2.369 173.163 175.510 0.035 0.000 1.874 42 N CA -0.855 52.215 53.050 0.034 0.000 0.885 42 N CB 1.024 39.548 38.487 0.062 0.000 1.242 42 N HN 0.351 nan 8.380 nan 0.000 0.488 43 P HA 0.158 nan 4.420 nan 0.000 0.278 43 P C 0.385 177.690 177.300 0.008 0.000 1.238 43 P CA -0.090 63.013 63.100 0.006 0.000 0.794 43 P CB 0.861 32.553 31.700 -0.014 0.000 0.955 44 T N -0.713 113.843 114.554 0.004 0.000 2.813 44 T HA 0.100 4.443 4.350 -0.012 0.000 0.297 44 T C 1.304 176.002 174.700 -0.003 0.000 1.036 44 T CA -0.477 61.623 62.100 0.002 0.000 1.044 44 T CB 0.103 68.968 68.868 -0.005 0.000 0.993 44 T HN 0.219 nan 8.240 nan 0.000 0.535 45 N N 0.884 119.583 118.700 -0.001 0.000 2.205 45 N HA -0.093 4.639 4.740 -0.012 0.000 0.186 45 N C 2.179 177.687 175.510 -0.003 0.000 1.015 45 N CA 1.459 54.509 53.050 -0.000 0.000 0.862 45 N CB -0.999 37.489 38.487 0.003 0.000 0.986 45 N HN 0.831 nan 8.380 nan 0.000 0.429 46 A N 1.244 124.061 122.820 -0.006 0.000 1.877 46 A HA -0.148 4.164 4.320 -0.012 0.000 0.216 46 A C 2.126 179.702 177.584 -0.013 0.000 1.186 46 A CA 1.450 53.483 52.037 -0.008 0.000 0.620 46 A CB -0.551 18.444 19.000 -0.010 0.000 0.822 46 A HN 0.323 nan 8.150 nan 0.000 0.443 47 E N -0.452 119.739 120.200 -0.016 0.000 2.110 47 E HA -0.126 4.216 4.350 -0.012 0.000 0.193 47 E C 1.962 178.542 176.600 -0.034 0.000 0.988 47 E CA 1.306 57.691 56.400 -0.024 0.000 0.804 47 E CB -0.246 29.441 29.700 -0.022 0.000 0.745 47 E HN 0.399 nan 8.360 nan 0.000 0.458 48 V N 1.153 121.049 119.914 -0.030 0.000 2.343 48 V HA -0.250 3.862 4.120 -0.012 0.000 0.247 48 V C 2.242 178.312 176.094 -0.040 0.000 1.051 48 V CA 1.473 63.749 62.300 -0.040 0.000 1.036 48 V CB -0.402 31.407 31.823 -0.024 0.000 0.654 48 V HN 0.268 nan 8.190 nan 0.000 0.451 49 L N -0.298 120.915 121.223 -0.016 0.000 2.131 49 L HA -0.191 4.141 4.340 -0.012 0.000 0.210 49 L C 2.552 179.416 176.870 -0.010 0.000 1.092 49 L CA 1.699 56.539 54.840 -0.001 0.000 0.759 49 L CB -0.561 41.506 42.059 0.015 0.000 0.903 49 L HN 0.301 nan 8.230 nan 0.000 0.435 50 K N 0.306 120.694 120.400 -0.020 0.000 2.026 50 K HA -0.170 4.143 4.320 -0.012 0.000 0.208 50 K C 2.034 178.609 176.600 -0.041 0.000 1.048 50 K CA 1.825 58.097 56.287 -0.024 0.000 0.929 50 K CB -0.050 32.435 32.500 -0.026 0.000 0.713 50 K HN 0.283 nan 8.250 nan 0.000 0.439 51 V N -0.681 119.193 119.914 -0.066 0.000 2.626 51 V HA -0.126 3.986 4.120 -0.012 0.000 0.252 51 V C 1.850 177.872 176.094 -0.120 0.000 1.067 51 V CA 1.346 63.587 62.300 -0.098 0.000 1.081 51 V CB -0.565 31.179 31.823 -0.132 0.000 0.686 51 V HN 0.209 nan 8.190 nan 0.000 0.468 52 L N 1.283 122.435 121.223 -0.118 0.000 2.478 52 L HA 0.372 4.704 4.340 -0.012 0.000 0.223 52 L C 1.858 178.724 176.870 -0.008 0.000 1.140 52 L CA 0.952 55.695 54.840 -0.162 0.000 0.842 52 L CB -0.543 41.416 42.059 -0.167 0.000 0.953 52 L HN 0.667 nan 8.230 nan 0.000 0.452 53 G N 0.050 108.853 108.800 0.005 0.000 2.140 53 G HA2 -0.259 3.693 3.960 -0.012 0.000 0.211 53 G HA3 -0.259 3.693 3.960 -0.012 0.000 0.211 53 G C 0.015 174.947 174.900 0.053 0.000 1.013 53 G CA -0.167 44.954 45.100 0.036 0.000 0.705 53 G HN 0.376 nan 8.290 nan 0.000 0.508 54 N N -0.519 118.207 118.700 0.044 0.000 2.650 54 N HA -0.124 4.608 4.740 -0.012 0.000 0.272 54 N C -1.749 173.802 175.510 0.068 0.000 1.058 54 N CA 1.447 54.525 53.050 0.046 0.000 0.765 54 N CB -0.539 37.964 38.487 0.025 0.000 0.902 54 N HN 0.634 nan 8.380 nan 0.000 0.551 55 P HA 0.103 nan 4.420 nan 0.000 0.272 55 P C 0.362 177.697 177.300 0.058 0.000 1.223 55 P CA 0.056 63.224 63.100 0.115 0.000 0.784 55 P CB 0.936 32.773 31.700 0.227 0.000 0.923 56 K N 0.707 121.121 120.400 0.024 0.000 2.168 56 K HA 0.100 4.413 4.320 -0.012 0.000 0.258 56 K C 1.784 178.387 176.600 0.004 0.000 1.010 56 K CA -0.109 56.184 56.287 0.009 0.000 0.929 56 K CB 0.069 32.567 32.500 -0.004 0.000 0.998 56 K HN 0.548 nan 8.250 nan 0.000 0.479 57 S N 0.405 116.108 115.700 0.005 0.000 2.389 57 S HA -0.319 4.144 4.470 -0.012 0.000 0.231 57 S C 1.906 176.500 174.600 -0.010 0.000 1.052 57 S CA 2.201 60.403 58.200 0.004 0.000 1.053 57 S CB -1.019 62.183 63.200 0.003 0.000 0.886 57 S HN 0.721 nan 8.310 nan 0.000 0.456 58 D N 2.349 122.735 120.400 -0.022 0.000 2.097 58 D HA -0.115 4.518 4.640 -0.012 0.000 0.197 58 D C 2.055 178.313 176.300 -0.070 0.000 0.984 58 D CA 1.486 55.464 54.000 -0.037 0.000 0.826 58 D CB -0.925 39.854 40.800 -0.035 0.000 0.973 58 D HN 0.945 nan 8.370 nan 0.000 0.460 59 E N -0.479 119.659 120.200 -0.104 0.000 2.216 59 E HA -0.003 4.339 4.350 -0.012 0.000 0.192 59 E C 2.127 178.566 176.600 -0.268 0.000 0.988 59 E CA 0.628 56.893 56.400 -0.224 0.000 0.834 59 E CB -0.141 29.392 29.700 -0.279 0.000 0.772 59 E HN 0.424 nan 8.360 nan 0.000 0.479 60 L N 2.116 123.287 121.223 -0.087 0.000 2.131 60 L HA -0.142 4.190 4.340 -0.012 0.000 0.210 60 L C 2.251 179.146 176.870 0.041 0.000 1.092 60 L CA 2.180 57.049 54.840 0.048 0.000 0.759 60 L CB -0.202 41.907 42.059 0.083 0.000 0.903 60 L HN 0.197 nan 8.230 nan 0.000 0.435 61 K N -3.422 116.976 120.400 -0.004 0.000 2.356 61 K HA 0.175 4.488 4.320 -0.012 0.000 0.195 61 K C 1.446 178.043 176.600 -0.005 0.000 1.037 61 K CA 1.005 57.296 56.287 0.007 0.000 1.014 61 K CB 0.218 32.719 32.500 0.002 0.000 0.815 61 K HN 0.103 nan 8.250 nan 0.000 0.507 62 S N -0.699 114.976 115.700 -0.041 0.000 2.651 62 S HA 0.204 4.666 4.470 -0.012 0.000 0.259 62 S C 0.312 174.873 174.600 -0.065 0.000 1.073 62 S CA -0.254 57.921 58.200 -0.041 0.000 1.090 62 S CB 0.575 63.750 63.200 -0.042 0.000 1.042 62 S HN 0.456 nan 8.310 nan 0.000 0.581 63 R N 2.154 122.555 120.500 -0.164 0.000 2.442 63 R HA 0.577 4.909 4.340 -0.012 0.000 0.291 63 R C -0.231 176.076 176.300 0.011 0.000 1.069 63 R CA 0.102 56.076 56.100 -0.211 0.000 1.022 63 R CB -0.513 29.387 30.300 -0.667 0.000 0.976 63 R HN 0.372 nan 8.270 nan 0.000 0.443 64 R N 1.120 121.673 120.500 0.088 0.000 2.562 64 R HA 0.617 4.950 4.340 -0.012 0.000 0.298 64 R C -0.711 175.727 176.300 0.231 0.000 0.961 64 R CA -0.942 55.257 56.100 0.164 0.000 0.881 64 R CB 2.176 32.537 30.300 0.102 0.000 1.159 64 R HN 0.612 nan 8.270 nan 0.000 0.450 65 V N -1.177 118.907 119.914 0.284 0.000 2.656 65 V HA 0.425 4.537 4.120 -0.012 0.000 0.307 65 V C -0.423 175.893 176.094 0.370 0.000 1.051 65 V CA -1.271 61.209 62.300 0.300 0.000 0.893 65 V CB 1.761 33.767 31.823 0.305 0.000 0.999 65 V HN 0.784 nan 8.190 nan 0.000 0.426 66 D N 2.492 123.062 120.400 0.283 0.000 2.411 66 D HA 0.170 4.802 4.640 -0.012 0.000 0.251 66 D C 0.791 177.160 176.300 0.115 0.000 1.201 66 D CA -0.732 53.444 54.000 0.294 0.000 0.996 66 D CB 0.475 41.387 40.800 0.186 0.000 1.101 66 D HN 0.434 nan 8.370 nan 0.000 0.504 67 F N 0.195 119.941 119.950 -0.341 0.000 2.161 67 F HA -0.146 4.374 4.527 -0.012 0.000 0.300 67 F C 1.880 177.521 175.800 -0.264 0.000 1.089 67 F CA 1.597 59.089 58.000 -0.847 0.000 1.282 67 F CB -0.065 38.525 39.000 -0.683 0.000 1.010 67 F HN 0.238 nan 8.300 nan 0.000 0.485 68 E N -0.490 119.637 120.200 -0.120 0.000 2.150 68 E HA -0.114 4.229 4.350 -0.012 0.000 0.193 68 E C 2.238 178.753 176.600 -0.142 0.000 0.985 68 E CA 1.804 58.134 56.400 -0.116 0.000 0.814 68 E CB -0.765 28.942 29.700 0.013 0.000 0.752 68 E HN 0.355 nan 8.360 nan 0.000 0.466 69 T N 0.204 114.715 114.554 -0.073 0.000 2.978 69 T HA -0.020 4.322 4.350 -0.012 0.000 0.262 69 T C 1.511 176.166 174.700 -0.075 0.000 1.063 69 T CA 0.517 62.594 62.100 -0.038 0.000 1.140 69 T CB -0.336 68.561 68.868 0.049 0.000 0.886 69 T HN 0.164 nan 8.240 nan 0.000 0.470 70 F N 2.223 122.027 119.950 -0.245 0.000 2.171 70 F HA -0.025 4.495 4.527 -0.012 0.000 0.300 70 F C 1.886 177.485 175.800 -0.335 0.000 1.090 70 F CA 0.602 58.451 58.000 -0.252 0.000 1.293 70 F CB -0.496 38.363 39.000 -0.235 0.000 1.013 70 F HN 0.035 nan 8.300 nan 0.000 0.486 71 L N 1.571 122.480 121.223 -0.523 0.000 1.989 71 L HA -0.099 4.233 4.340 -0.012 0.000 0.211 71 L C -0.795 175.865 176.870 -0.350 0.000 1.071 71 L CA 2.204 56.730 54.840 -0.524 0.000 0.749 71 L CB -2.050 39.719 42.059 -0.483 0.000 0.890 71 L HN -0.019 nan 8.230 nan 0.000 0.431 72 P HA -0.193 nan 4.420 nan 0.000 0.217 72 P C 1.876 179.030 177.300 -0.244 0.000 1.148 72 P CA 1.957 64.939 63.100 -0.197 0.000 0.828 72 P CB -0.162 31.448 31.700 -0.150 0.000 0.783 73 M N -2.002 117.385 119.600 -0.355 0.000 2.099 73 M HA -0.113 4.359 4.480 -0.012 0.000 0.262 73 M C 2.088 178.140 176.300 -0.412 0.000 1.067 73 M CA 1.441 56.516 55.300 -0.376 0.000 1.124 73 M CB -1.037 31.294 32.600 -0.447 0.000 1.353 73 M HN -0.073 nan 8.290 nan 0.000 0.410 74 L N 0.764 121.612 121.223 -0.624 0.000 2.012 74 L HA -0.236 4.097 4.340 -0.012 0.000 0.210 74 L C 2.372 179.168 176.870 -0.124 0.000 1.073 74 L CA 1.987 56.566 54.840 -0.435 0.000 0.748 74 L CB -0.706 41.043 42.059 -0.516 0.000 0.891 74 L HN 0.318 nan 8.230 nan 0.000 0.431 75 Q N -0.599 119.163 119.800 -0.064 0.000 2.061 75 Q HA -0.236 4.097 4.340 -0.012 0.000 0.204 75 Q C 2.268 178.205 176.000 -0.104 0.000 0.984 75 Q CA 1.916 57.681 55.803 -0.062 0.000 0.846 75 Q CB -0.484 28.173 28.738 -0.135 0.000 0.902 75 Q HN 0.717 nan 8.270 nan 0.000 0.421 76 A N 0.317 123.062 122.820 -0.125 0.000 1.902 76 A HA -0.142 4.171 4.320 -0.012 0.000 0.217 76 A C 2.349 179.883 177.584 -0.084 0.000 1.181 76 A CA 1.408 53.381 52.037 -0.106 0.000 0.623 76 A CB -0.700 18.233 19.000 -0.113 0.000 0.818 76 A HN 0.221 nan 8.150 nan 0.000 0.443 77 V N -0.168 119.690 119.914 -0.093 0.000 2.343 77 V HA -0.241 3.872 4.120 -0.012 0.000 0.247 77 V C 3.042 179.117 176.094 -0.032 0.000 1.051 77 V CA 1.904 64.164 62.300 -0.066 0.000 1.036 77 V CB -1.196 30.576 31.823 -0.084 0.000 0.654 77 V HN 0.614 nan 8.190 nan 0.000 0.451 78 A N 0.689 123.500 122.820 -0.015 0.000 1.933 78 A HA -0.155 4.157 4.320 -0.012 0.000 0.218 78 A C 1.529 179.114 177.584 0.002 0.000 1.175 78 A CA 1.541 53.596 52.037 0.030 0.000 0.628 78 A CB -0.337 18.742 19.000 0.133 0.000 0.814 78 A HN 0.718 nan 8.150 nan 0.000 0.444 87 E N 1.402 121.790 120.200 0.313 0.000 2.150 87 E HA -0.083 4.260 4.350 -0.012 0.000 0.193 87 E C 1.432 178.102 176.600 0.117 0.000 0.985 87 E CA 2.199 58.724 56.400 0.209 0.000 0.814 87 E CB -1.571 28.237 29.700 0.180 0.000 0.752 87 E HN 0.740 nan 8.360 nan 0.000 0.466 88 D N -0.998 119.471 120.400 0.114 0.000 2.144 88 D HA -0.087 4.546 4.640 -0.012 0.000 0.200 88 D C 1.929 178.215 176.300 -0.025 0.000 0.978 88 D CA 1.158 55.168 54.000 0.017 0.000 0.833 88 D CB -0.742 40.034 40.800 -0.040 0.000 0.961 88 D HN 0.602 nan 8.370 nan 0.000 0.470 89 Y N -0.386 119.893 120.300 -0.035 0.000 2.224 89 Y HA 0.031 4.577 4.550 -0.007 0.000 0.289 89 Y C 2.432 178.375 175.900 0.072 0.000 1.146 89 Y CA 1.004 59.099 58.100 -0.008 0.000 1.182 89 Y CB -0.304 38.106 38.460 -0.082 0.000 0.983 89 Y HN 0.197 nan 8.280 nan 0.000 0.524 90 L N -0.089 121.186 121.223 0.086 0.000 2.027 90 L HA -0.166 4.167 4.340 -0.012 0.000 0.206 90 L C 2.352 179.333 176.870 0.185 0.000 1.074 90 L CA 1.761 56.688 54.840 0.145 0.000 0.745 90 L CB -0.533 41.564 42.059 0.062 0.000 0.898 90 L HN 0.084 nan 8.230 nan 0.000 0.433 91 E N -0.688 119.567 120.200 0.092 0.000 2.110 91 E HA -0.147 4.196 4.350 -0.012 0.000 0.193 91 E C 2.149 178.728 176.600 -0.035 0.000 0.988 91 E CA 1.272 57.691 56.400 0.031 0.000 0.804 91 E CB -0.634 29.069 29.700 0.005 0.000 0.745 91 E HN 0.457 nan 8.360 nan 0.000 0.458 92 G N -0.656 108.122 108.800 -0.036 0.000 2.469 92 G HA2 -0.277 3.675 3.960 -0.012 0.000 0.220 92 G HA3 -0.277 3.675 3.960 -0.012 0.000 0.220 92 G C 1.334 176.159 174.900 -0.126 0.000 1.136 92 G CA 0.911 45.944 45.100 -0.111 0.000 0.759 92 G HN 0.310 nan 8.290 nan 0.000 0.562 93 F N 1.213 121.112 119.950 -0.087 0.000 2.259 93 F HA 0.117 4.637 4.527 -0.013 0.000 0.298 93 F C 3.169 178.663 175.800 -0.510 0.000 1.088 93 F CA 1.365 59.232 58.000 -0.223 0.000 1.358 93 F CB -0.104 38.673 39.000 -0.373 0.000 1.040 93 F HN 0.199 nan 8.300 nan 0.000 0.505 94 R N 0.137 120.478 120.500 -0.265 0.000 2.237 94 R HA 0.011 4.344 4.340 -0.012 0.000 0.219 94 R C 1.979 178.160 176.300 -0.199 0.000 1.080 94 R CA 1.270 57.249 56.100 -0.202 0.000 0.995 94 R CB -1.964 28.333 30.300 -0.006 0.000 0.875 94 R HN 0.244 nan 8.270 nan 0.000 0.462 95 V N -0.051 119.659 119.914 -0.339 0.000 2.332 95 V HA -0.176 3.937 4.120 -0.012 0.000 0.248 95 V C 1.662 177.410 176.094 -0.577 0.000 1.055 95 V CA 1.780 63.744 62.300 -0.561 0.000 1.038 95 V CB -0.556 30.702 31.823 -0.942 0.000 0.651 95 V HN 0.640 nan 8.190 nan 0.000 0.450 96 F N -0.878 119.000 119.950 -0.121 0.000 2.693 96 F HA 0.289 4.812 4.527 -0.005 0.000 0.303 96 F C 1.079 176.850 175.800 -0.048 0.000 1.097 96 F CA -0.695 57.255 58.000 -0.083 0.000 1.330 96 F CB -0.353 38.588 39.000 -0.098 0.000 1.067 96 F HN 0.101 nan 8.300 nan 0.000 0.565 101 N N 0.325 119.079 118.700 0.090 0.000 2.314 101 N HA 0.470 5.202 4.740 -0.012 0.000 0.200 101 N C 1.748 177.287 175.510 0.048 0.000 1.135 101 N CA 0.710 53.796 53.050 0.060 0.000 0.835 101 N CB -0.122 38.393 38.487 0.047 0.000 0.989 101 N HN 1.808 nan 8.380 nan 0.000 0.478 102 G N -2.505 106.350 108.800 0.091 0.000 2.136 102 G HA2 0.252 4.205 3.960 -0.012 0.000 0.242 102 G HA3 0.252 4.205 3.960 -0.012 0.000 0.242 102 G C 0.270 175.118 174.900 -0.087 0.000 0.989 102 G CA 1.110 46.166 45.100 -0.072 0.000 0.682 102 G HN 1.278 nan 8.290 nan 0.000 0.522 103 K N -1.079 119.451 120.400 0.216 0.000 2.352 103 K HA 1.010 5.323 4.320 -0.012 0.000 0.240 103 K C -0.446 176.375 176.600 0.369 0.000 1.017 103 K CA -0.124 56.310 56.287 0.246 0.000 0.851 103 K CB 2.597 35.168 32.500 0.119 0.000 1.261 103 K HN 1.263 nan 8.250 nan 0.000 0.451 104 V N 2.052 122.130 119.914 0.274 0.000 2.777 104 V HA 0.388 4.500 4.120 -0.012 0.000 0.306 104 V C -0.750 175.403 176.094 0.099 0.000 1.112 104 V CA -1.070 61.345 62.300 0.193 0.000 0.917 104 V CB 1.704 33.654 31.823 0.213 0.000 1.018 104 V HN 0.936 nan 8.190 nan 0.000 0.426 105 M N 2.679 122.319 119.600 0.067 0.000 2.250 105 M HA 0.162 4.634 4.480 -0.012 0.000 0.337 105 M C 1.525 177.822 176.300 -0.004 0.000 1.161 105 M CA 0.371 55.688 55.300 0.028 0.000 1.088 105 M CB 0.405 33.017 32.600 0.020 0.000 1.639 105 M HN 0.861 nan 8.290 nan 0.000 0.447 106 G N 2.284 111.075 108.800 -0.016 0.000 2.408 106 G HA2 -0.041 3.911 3.960 -0.012 0.000 0.217 106 G HA3 -0.041 3.911 3.960 -0.012 0.000 0.217 106 G C 1.384 176.261 174.900 -0.040 0.000 1.150 106 G CA 0.847 45.920 45.100 -0.044 0.000 0.776 106 G HN 0.816 nan 8.290 nan 0.000 0.542 107 A N 0.791 123.599 122.820 -0.020 0.000 1.902 107 A HA -0.067 4.245 4.320 -0.012 0.000 0.217 107 A C 2.153 179.732 177.584 -0.009 0.000 1.181 107 A CA 2.078 54.108 52.037 -0.012 0.000 0.623 107 A CB -0.454 18.539 19.000 -0.011 0.000 0.818 107 A HN 0.487 nan 8.150 nan 0.000 0.443 108 E N -0.761 119.428 120.200 -0.019 0.000 2.072 108 E HA -0.162 4.180 4.350 -0.012 0.000 0.190 108 E C 1.913 178.468 176.600 -0.076 0.000 0.982 108 E CA 1.111 57.501 56.400 -0.017 0.000 0.803 108 E CB -0.190 29.513 29.700 0.005 0.000 0.755 108 E HN 0.401 nan 8.360 nan 0.000 0.453 109 L N 1.446 122.587 121.223 -0.136 0.000 2.042 109 L HA -0.154 4.178 4.340 -0.012 0.000 0.210 109 L C 2.327 179.087 176.870 -0.184 0.000 1.076 109 L CA 1.682 56.374 54.840 -0.247 0.000 0.749 109 L CB -0.314 41.619 42.059 -0.209 0.000 0.893 109 L HN 0.031 nan 8.230 nan 0.000 0.432 110 R N -1.646 118.796 120.500 -0.096 0.000 2.073 110 R HA -0.206 4.127 4.340 -0.012 0.000 0.234 110 R C 2.430 178.704 176.300 -0.043 0.000 1.134 110 R CA 1.517 57.581 56.100 -0.059 0.000 0.952 110 R CB -0.718 29.569 30.300 -0.022 0.000 0.850 110 R HN 0.570 nan 8.270 nan 0.000 0.433 111 H N 0.673 119.683 119.070 -0.100 0.000 2.321 111 H HA -0.104 4.444 4.556 -0.013 0.000 0.300 111 H C 1.914 177.178 175.328 -0.106 0.000 1.087 111 H CA 2.110 58.109 56.048 -0.082 0.000 1.319 111 H CB 0.115 29.840 29.762 -0.062 0.000 1.379 111 H HN 0.158 nan 8.280 nan 0.000 0.501 112 V N -0.437 119.386 119.914 -0.152 0.000 2.453 112 V HA -0.143 3.970 4.120 -0.012 0.000 0.247 112 V C 2.735 178.675 176.094 -0.257 0.000 1.048 112 V CA 1.331 63.485 62.300 -0.243 0.000 1.049 112 V CB -0.938 30.667 31.823 -0.363 0.000 0.672 112 V HN 0.241 nan 8.190 nan 0.000 0.457 113 L N 1.596 122.674 121.223 -0.240 0.000 2.217 113 L HA -0.051 4.281 4.340 -0.012 0.000 0.211 113 L C 2.734 179.524 176.870 -0.133 0.000 1.107 113 L CA 1.841 56.577 54.840 -0.173 0.000 0.783 113 L CB -0.851 41.126 42.059 -0.138 0.000 0.919 113 L HN 0.632 nan 8.230 nan 0.000 0.442 114 T N -5.850 108.612 114.554 -0.152 0.000 3.081 114 T HA 0.004 4.347 4.350 -0.012 0.000 0.250 114 T C 1.410 176.010 174.700 -0.167 0.000 1.100 114 T CA 0.776 62.798 62.100 -0.129 0.000 1.038 114 T CB -0.025 68.783 68.868 -0.101 0.000 0.962 114 T HN 0.390 nan 8.240 nan 0.000 0.516 115 T N -1.000 113.407 114.554 -0.246 0.000 2.969 115 T HA 0.472 4.815 4.350 -0.012 0.000 0.258 115 T C 0.310 174.912 174.700 -0.163 0.000 0.962 115 T CA -0.495 61.458 62.100 -0.246 0.000 0.903 115 T CB -0.099 68.499 68.868 -0.450 0.000 1.177 115 T HN 0.322 nan 8.240 nan 0.000 0.511 116 L N 0.942 122.079 121.223 -0.144 0.000 2.313 116 L HA 0.740 5.073 4.340 -0.012 0.000 0.268 116 L C 1.436 178.270 176.870 -0.061 0.000 1.010 116 L CA -0.535 54.259 54.840 -0.076 0.000 0.814 116 L CB 1.025 43.061 42.059 -0.039 0.000 1.304 116 L HN 0.444 nan 8.230 nan 0.000 0.441 117 G N 0.959 109.737 108.800 -0.037 0.000 2.550 117 G HA2 -0.261 3.691 3.960 -0.012 0.000 0.277 117 G HA3 -0.261 3.691 3.960 -0.012 0.000 0.277 117 G C -0.093 174.787 174.900 -0.033 0.000 1.190 117 G CA -0.096 44.985 45.100 -0.032 0.000 0.971 117 G HN 0.719 nan 8.290 nan 0.000 0.559 118 E N 1.916 122.098 120.200 -0.030 0.000 1.932 118 E HA 0.267 4.610 4.350 -0.012 0.000 0.259 118 E C 0.185 176.767 176.600 -0.029 0.000 1.099 118 E CA -0.251 56.135 56.400 -0.024 0.000 0.970 118 E CB 0.233 29.923 29.700 -0.016 0.000 1.143 118 E HN 0.369 nan 8.360 nan 0.000 0.441 119 K N 2.513 122.891 120.400 -0.037 0.000 2.524 119 K HA 0.039 4.352 4.320 -0.012 0.000 0.279 119 K C 0.326 176.905 176.600 -0.034 0.000 0.993 119 K CA 0.636 56.894 56.287 -0.049 0.000 1.030 119 K CB 0.503 32.970 32.500 -0.054 0.000 0.891 119 K HN 0.272 nan 8.250 nan 0.000 0.488 120 M N 1.289 120.866 119.600 -0.038 0.000 2.573 120 M HA 0.171 4.643 4.480 -0.012 0.000 0.309 120 M C 0.543 176.830 176.300 -0.021 0.000 1.202 120 M CA -0.928 54.360 55.300 -0.020 0.000 0.975 120 M CB 1.633 34.226 32.600 -0.012 0.000 1.600 120 M HN 0.665 nan 8.290 nan 0.000 0.479 121 T N -2.513 112.036 114.554 -0.007 0.000 2.860 121 T HA 0.141 4.484 4.350 -0.012 0.000 0.299 121 T C 0.754 175.452 174.700 -0.004 0.000 1.045 121 T CA -0.460 61.636 62.100 -0.005 0.000 1.071 121 T CB 1.055 69.925 68.868 0.004 0.000 0.985 121 T HN 0.772 nan 8.240 nan 0.000 0.537 122 E N 0.281 120.478 120.200 -0.005 0.000 2.153 122 E HA -0.136 4.206 4.350 -0.012 0.000 0.194 122 E C 1.883 178.489 176.600 0.010 0.000 0.988 122 E CA 1.104 57.503 56.400 -0.001 0.000 0.811 122 E CB 0.048 29.748 29.700 0.000 0.000 0.746 122 E HN 0.771 nan 8.360 nan 0.000 0.466 123 E N 0.309 120.517 120.200 0.014 0.000 2.072 123 E HA -0.131 4.212 4.350 -0.012 0.000 0.190 123 E C 1.726 178.344 176.600 0.030 0.000 0.982 123 E CA 0.855 57.268 56.400 0.022 0.000 0.803 123 E CB 0.047 29.759 29.700 0.019 0.000 0.755 123 E HN 0.244 nan 8.360 nan 0.000 0.453 124 E N -0.017 120.200 120.200 0.028 0.000 2.085 124 E HA -0.166 4.176 4.350 -0.012 0.000 0.194 124 E C 2.006 178.635 176.600 0.049 0.000 0.994 124 E CA 1.325 57.748 56.400 0.038 0.000 0.801 124 E CB 0.024 29.743 29.700 0.031 0.000 0.743 124 E HN 0.068 nan 8.360 nan 0.000 0.453 125 V N 1.017 120.952 119.914 0.035 0.000 2.427 125 V HA -0.220 3.892 4.120 -0.012 0.000 0.248 125 V C 2.273 178.395 176.094 0.047 0.000 1.051 125 V CA 1.900 64.222 62.300 0.037 0.000 1.048 125 V CB -0.376 31.448 31.823 0.002 0.000 0.666 125 V HN 0.215 nan 8.190 nan 0.000 0.456 126 E N 0.510 120.735 120.200 0.040 0.000 2.110 126 E HA -0.181 4.162 4.350 -0.012 0.000 0.193 126 E C 2.156 178.800 176.600 0.074 0.000 0.988 126 E CA 1.980 58.408 56.400 0.047 0.000 0.804 126 E CB -0.377 29.345 29.700 0.036 0.000 0.745 126 E HN 0.569 nan 8.360 nan 0.000 0.458 127 T N -0.346 114.254 114.554 0.078 0.000 2.737 127 T HA -0.121 4.222 4.350 -0.012 0.000 0.265 127 T C 1.817 176.601 174.700 0.140 0.000 1.038 127 T CA 1.307 63.464 62.100 0.096 0.000 1.144 127 T CB -0.464 68.451 68.868 0.079 0.000 0.866 127 T HN 0.118 nan 8.240 nan 0.000 0.434 128 V N 1.109 121.112 119.914 0.149 0.000 2.548 128 V HA 0.061 4.174 4.120 -0.012 0.000 0.249 128 V C 1.996 178.246 176.094 0.260 0.000 1.055 128 V CA 1.314 63.740 62.300 0.210 0.000 1.065 128 V CB -0.400 31.557 31.823 0.223 0.000 0.681 128 V HN 0.470 nan 8.190 nan 0.000 0.462 129 L N 0.561 121.891 121.223 0.179 0.000 2.492 129 L HA 0.290 4.622 4.340 -0.012 0.000 0.223 129 L C 1.368 178.369 176.870 0.218 0.000 1.132 129 L CA 0.396 55.303 54.840 0.112 0.000 0.850 129 L CB -0.544 41.513 42.059 -0.004 0.000 0.966 129 L HN 0.363 nan 8.230 nan 0.000 0.454 130 A N 0.324 123.279 122.820 0.226 0.000 2.522 130 A HA 0.376 4.688 4.320 -0.012 0.000 0.256 130 A C 1.412 179.129 177.584 0.223 0.000 1.086 130 A CA 0.753 52.900 52.037 0.184 0.000 0.763 130 A CB -0.246 18.833 19.000 0.132 0.000 1.024 130 A HN 0.570 nan 8.150 nan 0.000 0.502 131 G N 1.928 110.790 108.800 0.103 0.000 2.179 131 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.260 131 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.260 131 G C 0.507 175.335 174.900 -0.120 0.000 0.977 131 G CA 1.073 46.157 45.100 -0.028 0.000 0.641 131 G HN 0.993 nan 8.290 nan 0.000 0.533 132 H N 0.938 120.017 119.070 0.015 0.000 2.648 132 H HA 0.296 4.845 4.556 -0.012 0.000 0.265 132 H C 1.292 176.620 175.328 -0.000 0.000 0.961 132 H CA 0.819 56.881 56.048 0.024 0.000 1.185 132 H CB 0.426 30.263 29.762 0.125 0.000 1.449 132 H HN 0.761 nan 8.280 nan 0.000 0.523 133 E N 1.601 121.858 120.200 0.095 0.000 2.242 133 E HA 0.238 4.581 4.350 -0.012 0.000 0.275 133 E C -0.592 176.021 176.600 0.022 0.000 1.002 133 E CA -0.793 55.632 56.400 0.042 0.000 0.841 133 E CB 1.839 31.550 29.700 0.020 0.000 1.109 133 E HN 0.242 nan 8.360 nan 0.000 0.394 134 D N 1.126 121.535 120.400 0.015 0.000 2.496 134 D HA 0.022 4.654 4.640 -0.012 0.000 0.283 134 D C 1.031 177.335 176.300 0.006 0.000 1.214 134 D CA -0.206 53.798 54.000 0.007 0.000 1.089 134 D CB 0.160 40.963 40.800 0.006 0.000 1.141 134 D HN 0.368 nan 8.370 nan 0.000 0.580 135 S N -1.030 114.673 115.700 0.004 0.000 2.387 135 S HA -0.150 4.313 4.470 -0.012 0.000 0.226 135 S C 1.391 175.994 174.600 0.005 0.000 1.026 135 S CA 0.463 58.666 58.200 0.004 0.000 0.972 135 S CB -0.701 62.500 63.200 0.002 0.000 0.814 135 S HN 0.443 nan 8.310 nan 0.000 0.477 136 N N 2.116 120.820 118.700 0.007 0.000 2.453 136 N HA 0.060 4.793 4.740 -0.012 0.000 0.183 136 N C 1.193 176.708 175.510 0.010 0.000 1.041 136 N CA 1.047 54.103 53.050 0.009 0.000 0.900 136 N CB -0.588 37.906 38.487 0.012 0.000 0.961 136 N HN 0.750 nan 8.380 nan 0.000 0.443 137 G N 0.324 109.130 108.800 0.010 0.000 2.303 137 G HA2 -0.224 3.728 3.960 -0.012 0.000 0.260 137 G HA3 -0.224 3.728 3.960 -0.012 0.000 0.260 137 G C -0.404 174.504 174.900 0.012 0.000 1.106 137 G CA -0.142 44.963 45.100 0.009 0.000 0.900 137 G HN 0.344 nan 8.290 nan 0.000 0.495 138 C N 0.130 119.441 119.300 0.018 0.000 2.563 138 C HA 0.783 5.236 4.460 -0.012 0.000 0.314 138 C C 0.551 175.560 174.990 0.032 0.000 1.199 138 C CA -0.962 58.074 59.018 0.030 0.000 1.564 138 C CB 1.418 29.181 27.740 0.038 0.000 2.173 138 C HN 0.508 nan 8.230 nan 0.000 0.485 139 I N 3.047 123.642 120.570 0.042 0.000 2.378 139 I HA 0.235 4.398 4.170 -0.012 0.000 0.291 139 I C -0.051 176.115 176.117 0.081 0.000 0.992 139 I CA -0.162 61.164 61.300 0.042 0.000 1.154 139 I CB 0.947 38.916 38.000 -0.052 0.000 1.315 139 I HN 0.623 nan 8.210 nan 0.000 0.448 140 N N 6.059 124.791 118.700 0.053 0.000 2.406 140 N HA -0.068 4.665 4.740 -0.012 0.000 0.265 140 N C 0.511 176.030 175.510 0.016 0.000 1.203 140 N CA 0.239 53.279 53.050 -0.016 0.000 0.945 140 N CB 0.465 38.936 38.487 -0.026 0.000 1.165 140 N HN 0.520 nan 8.380 nan 0.000 0.485 141 Y N 2.501 122.803 120.300 0.005 0.000 2.395 141 Y HA 0.192 4.736 4.550 -0.011 0.000 0.293 141 Y C 1.489 177.259 175.900 -0.217 0.000 1.123 141 Y CA 0.515 58.533 58.100 -0.137 0.000 1.227 141 Y CB -0.202 38.164 38.460 -0.156 0.000 1.012 141 Y HN 0.429 nan 8.280 nan 0.000 0.552 142 E N 1.311 121.333 120.200 -0.297 0.000 2.072 142 E HA -0.148 4.194 4.350 -0.012 0.000 0.191 142 E C 2.390 178.984 176.600 -0.010 0.000 0.985 142 E CA 1.138 57.471 56.400 -0.111 0.000 0.801 142 E CB -0.246 29.369 29.700 -0.142 0.000 0.750 142 E HN 0.624 nan 8.360 nan 0.000 0.452 143 A N 1.325 124.142 122.820 -0.006 0.000 1.897 143 A HA -0.139 4.174 4.320 -0.012 0.000 0.215 143 A C 1.969 179.639 177.584 0.142 0.000 1.181 143 A CA 0.841 52.918 52.037 0.066 0.000 0.620 143 A CB -0.685 18.350 19.000 0.059 0.000 0.821 143 A HN 0.287 nan 8.150 nan 0.000 0.443 144 F N 0.263 120.215 119.950 0.004 0.000 2.216 144 F HA -0.116 4.403 4.527 -0.014 0.000 0.300 144 F C 1.752 177.523 175.800 -0.049 0.000 1.085 144 F CA 1.539 59.538 58.000 -0.003 0.000 1.326 144 F CB -0.166 38.779 39.000 -0.093 0.000 1.027 144 F HN 0.214 nan 8.300 nan 0.000 0.497 145 L N 1.615 122.718 121.223 -0.201 0.000 2.044 145 L HA 0.009 4.341 4.340 -0.012 0.000 0.205 145 L C 2.556 179.370 176.870 -0.093 0.000 1.075 145 L CA 2.715 57.409 54.840 -0.245 0.000 0.747 145 L CB -1.616 40.303 42.059 -0.234 0.000 0.903 145 L HN 0.110 nan 8.230 nan 0.000 0.435 146 K N -0.974 119.444 120.400 0.030 0.000 2.063 146 K HA -0.277 4.036 4.320 -0.012 0.000 0.208 146 K C 2.167 178.784 176.600 0.028 0.000 1.048 146 K CA 1.927 58.263 56.287 0.080 0.000 0.928 146 K CB -1.768 30.790 32.500 0.097 0.000 0.713 146 K HN 0.765 nan 8.250 nan 0.000 0.442 147 H N 1.132 120.153 119.070 -0.082 0.000 2.321 147 H HA -0.004 4.544 4.556 -0.013 0.000 0.300 147 H C 1.921 177.159 175.328 -0.150 0.000 1.087 147 H CA 2.248 58.252 56.048 -0.073 0.000 1.319 147 H CB -0.157 29.621 29.762 0.027 0.000 1.379 147 H HN 0.532 nan 8.280 nan 0.000 0.501 148 I N -2.090 118.276 120.570 -0.339 0.000 3.111 148 I HA -0.016 4.147 4.170 -0.012 0.000 0.272 148 I C 1.053 177.044 176.117 -0.211 0.000 1.268 148 I CA 0.695 61.785 61.300 -0.350 0.000 1.467 148 I CB 0.019 37.775 38.000 -0.407 0.000 1.087 148 I HN 0.135 nan 8.210 nan 0.000 0.467 149 L N 0.677 121.803 121.223 -0.161 0.000 2.477 149 L HA 0.295 4.627 4.340 -0.012 0.000 0.220 149 L C 1.514 178.329 176.870 -0.092 0.000 1.106 149 L CA 0.557 55.329 54.840 -0.112 0.000 0.851 149 L CB -0.382 41.631 42.059 -0.077 0.000 0.994 149 L HN 0.187 nan 8.230 nan 0.000 0.462 150 S N 0.000 115.636 115.700 -0.107 0.000 2.498 150 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 150 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 150 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517