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 3ee7_1_B DATA FIRST_RESID 5 DATA SEQUENCE SPVALRQMSC AAGTTQTACT DDNALAYYNN SKGGRFVLAL LSDHQDLKWA DATA SEQUENCE RFPKSDGTGT IYTELEPPCR FVTDTPKGPK VKYLYFIKGL NNLNRGMVLE DATA SEQUENCE SLAATVRLQL EHHHH 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.606 174.600 0.010 0.000 1.055 5 S CA 0.000 58.204 58.200 0.007 0.000 1.107 5 S CB 0.000 63.203 63.200 0.005 0.000 0.593 6 P HA 0.093 nan 4.420 nan 0.000 0.232 6 P C 0.149 177.460 177.300 0.018 0.000 1.606 6 P CA 0.446 63.554 63.100 0.013 0.000 1.105 6 P CB -0.287 31.421 31.700 0.014 0.000 1.919 7 V N -1.704 118.221 119.914 0.019 0.000 3.189 7 V HA 0.470 4.591 4.120 0.001 0.000 0.366 7 V C 0.873 176.976 176.094 0.014 0.000 1.313 7 V CA -0.861 61.457 62.300 0.030 0.000 1.302 7 V CB -0.968 30.878 31.823 0.039 0.000 1.260 7 V HN 0.261 nan 8.190 nan 0.000 0.484 8 A N 1.146 123.966 122.820 0.000 0.000 2.561 8 A HA 0.466 4.787 4.320 0.001 0.000 0.234 8 A C -0.109 177.441 177.584 -0.057 0.000 1.055 8 A CA 0.061 52.087 52.037 -0.018 0.000 0.756 8 A CB -0.013 18.980 19.000 -0.011 0.000 0.986 8 A HN 0.485 nan 8.150 nan 0.000 0.505 9 L N 2.685 123.867 121.223 -0.069 0.000 2.305 9 L HA 0.417 4.757 4.340 0.001 0.000 0.281 9 L C 0.937 177.677 176.870 -0.218 0.000 1.085 9 L CA 0.678 55.447 54.840 -0.118 0.000 0.813 9 L CB 0.904 42.942 42.059 -0.035 0.000 1.157 9 L HN 0.783 nan 8.230 nan 0.000 0.436 10 R N 2.457 122.663 120.500 -0.489 0.000 2.828 10 R HA 0.691 5.031 4.340 0.001 0.000 0.264 10 R C -0.866 175.036 176.300 -0.662 0.000 1.022 10 R CA -0.890 54.835 56.100 -0.624 0.000 1.021 10 R CB 1.919 31.747 30.300 -0.787 0.000 1.163 10 R HN 0.671 nan 8.270 nan 0.000 0.494 11 Q N 1.421 120.970 119.800 -0.419 0.000 2.484 11 Q HA 0.734 5.074 4.340 0.001 0.000 0.285 11 Q C -0.835 175.171 176.000 0.010 0.000 1.097 11 Q CA -1.076 54.569 55.803 -0.262 0.000 0.802 11 Q CB 2.906 31.392 28.738 -0.421 0.000 1.444 11 Q HN 0.619 nan 8.270 nan 0.000 0.429 12 M N -1.375 118.256 119.600 0.051 0.000 2.694 12 M HA 0.457 4.938 4.480 0.001 0.000 0.276 12 M C -1.293 175.029 176.300 0.037 0.000 1.167 12 M CA -0.833 54.515 55.300 0.080 0.000 0.849 12 M CB 2.018 34.724 32.600 0.177 0.000 1.705 12 M HN 0.714 nan 8.290 nan 0.000 0.504 13 S N 0.891 116.595 115.700 0.007 0.000 2.592 13 S HA 0.845 5.315 4.470 0.001 0.000 0.271 13 S C 0.071 174.665 174.600 -0.011 0.000 1.326 13 S CA 0.019 58.211 58.200 -0.013 0.000 1.024 13 S CB 1.033 64.214 63.200 -0.032 0.000 0.921 13 S HN 1.565 nan 8.310 nan 0.000 0.527 14 C N -0.621 118.641 119.300 -0.064 0.000 3.321 14 C HA 0.908 5.369 4.460 0.001 0.000 0.329 14 C C -0.162 174.689 174.990 -0.231 0.000 1.394 14 C CA -0.701 58.197 59.018 -0.199 0.000 1.291 14 C CB 0.607 28.146 27.740 -0.335 0.000 1.606 14 C HN 1.304 nan 8.230 nan 0.000 0.463 15 A N 0.876 123.493 122.820 -0.339 0.000 2.331 15 A HA 0.913 5.233 4.320 0.001 0.000 0.283 15 A C 0.166 177.612 177.584 -0.230 0.000 1.142 15 A CA 0.451 52.348 52.037 -0.234 0.000 0.812 15 A CB 0.317 19.187 19.000 -0.217 0.000 1.074 15 A HN 2.601 nan 8.150 nan 0.000 0.497 16 A N 1.020 123.770 122.820 -0.116 0.000 2.594 16 A HA 0.991 5.311 4.320 0.001 0.000 0.291 16 A C -0.106 177.463 177.584 -0.026 0.000 1.105 16 A CA -0.079 51.917 52.037 -0.069 0.000 0.694 16 A CB 1.497 20.430 19.000 -0.110 0.000 1.291 16 A HN 2.425 nan 8.150 nan 0.000 0.410 17 G N -1.425 107.388 108.800 0.023 0.000 2.441 17 G HA2 0.475 4.436 3.960 0.001 0.000 0.294 17 G HA3 0.475 4.436 3.960 0.001 0.000 0.294 17 G C 0.083 175.036 174.900 0.088 0.000 1.393 17 G CA 0.518 45.631 45.100 0.021 0.000 0.796 17 G HN 0.814 nan 8.290 nan 0.000 0.494 18 T N 0.183 114.770 114.554 0.055 0.000 3.043 18 T HA 0.210 4.560 4.350 0.001 0.000 0.263 18 T C 1.213 176.029 174.700 0.193 0.000 1.094 18 T CA 1.709 63.864 62.100 0.091 0.000 1.127 18 T CB -0.253 68.632 68.868 0.028 0.000 0.905 18 T HN 1.085 nan 8.240 nan 0.000 0.490 19 T N -1.148 113.487 114.554 0.135 0.000 2.883 19 T HA 0.382 4.732 4.350 0.001 0.000 0.296 19 T C 0.620 175.234 174.700 -0.144 0.000 1.117 19 T CA -0.962 61.163 62.100 0.042 0.000 1.006 19 T CB 2.050 70.895 68.868 -0.038 0.000 1.191 19 T HN -0.063 nan 8.240 nan 0.000 0.508 20 Q N 0.243 119.717 119.800 -0.543 0.000 2.170 20 Q HA -0.073 4.267 4.340 0.001 0.000 0.203 20 Q C 1.962 177.766 176.000 -0.326 0.000 0.976 20 Q CA 1.850 57.192 55.803 -0.767 0.000 0.858 20 Q CB -0.548 27.313 28.738 -1.462 0.000 0.907 20 Q HN 0.792 nan 8.270 nan 0.000 0.433 21 T N 1.081 115.485 114.554 -0.250 0.000 2.857 21 T HA -0.052 4.299 4.350 0.001 0.000 0.266 21 T C 1.951 176.612 174.700 -0.065 0.000 1.048 21 T CA 1.054 63.078 62.100 -0.128 0.000 1.139 21 T CB -0.192 68.606 68.868 -0.116 0.000 0.874 21 T HN 0.386 nan 8.240 nan 0.000 0.455 22 A N 0.689 123.472 122.820 -0.061 0.000 2.070 22 A HA -0.021 4.299 4.320 0.001 0.000 0.220 22 A C 1.453 179.022 177.584 -0.024 0.000 1.159 22 A CA 0.358 52.372 52.037 -0.038 0.000 0.656 22 A CB -1.203 17.779 19.000 -0.031 0.000 0.800 22 A HN 0.577 nan 8.150 nan 0.000 0.453 23 C N 0.485 119.790 119.300 0.008 0.000 2.611 23 C HA 0.350 4.810 4.460 0.001 0.000 0.416 23 C C 2.050 177.029 174.990 -0.019 0.000 1.366 23 C CA 0.703 59.729 59.018 0.013 0.000 1.761 23 C CB -0.096 27.694 27.740 0.083 0.000 2.619 23 C HN 0.708 nan 8.230 nan 0.000 0.606 24 T N -1.818 112.710 114.554 -0.043 0.000 3.115 24 T HA 0.237 4.587 4.350 0.001 0.000 0.256 24 T C 0.114 174.781 174.700 -0.055 0.000 0.970 24 T CA 0.767 62.841 62.100 -0.044 0.000 1.010 24 T CB 0.279 69.122 68.868 -0.041 0.000 1.151 24 T HN 0.857 nan 8.240 nan 0.000 0.479 25 D N -0.045 120.316 120.400 -0.064 0.000 4.333 25 D HA -0.027 4.614 4.640 0.001 0.000 0.374 25 D C -1.735 174.525 176.300 -0.066 0.000 1.668 25 D CA -0.526 53.432 54.000 -0.069 0.000 0.956 25 D CB -0.660 40.112 40.800 -0.046 0.000 1.496 25 D HN 0.020 nan 8.370 nan 0.000 0.599 26 D N 0.825 121.195 120.400 -0.049 0.000 2.449 26 D HA 0.055 4.696 4.640 0.001 0.000 0.278 26 D C 0.246 176.541 176.300 -0.009 0.000 1.417 26 D CA 0.538 54.516 54.000 -0.037 0.000 1.192 26 D CB -0.398 40.386 40.800 -0.027 0.000 1.129 26 D HN 0.267 nan 8.370 nan 0.000 0.539 27 N N 0.481 119.177 118.700 -0.008 0.000 2.181 27 N HA 0.194 4.935 4.740 0.001 0.000 0.207 27 N C -0.623 174.921 175.510 0.058 0.000 1.182 27 N CA -0.165 52.921 53.050 0.059 0.000 0.893 27 N CB 0.877 39.389 38.487 0.043 0.000 1.032 27 N HN 0.379 nan 8.380 nan 0.000 0.513 28 A N -0.512 122.309 122.820 0.001 0.000 2.536 28 A HA 0.486 4.806 4.320 0.001 0.000 0.293 28 A C -2.260 175.317 177.584 -0.011 0.000 1.119 28 A CA -0.586 51.452 52.037 0.002 0.000 0.654 28 A CB 0.655 19.653 19.000 -0.004 0.000 1.291 28 A HN 0.030 nan 8.150 nan 0.000 0.439 29 L N 1.092 122.312 121.223 -0.005 0.000 2.325 29 L HA 0.796 5.137 4.340 0.001 0.000 0.281 29 L C -0.057 176.774 176.870 -0.065 0.000 1.004 29 L CA -0.191 54.614 54.840 -0.058 0.000 0.823 29 L CB 0.802 42.803 42.059 -0.096 0.000 1.236 29 L HN 1.178 nan 8.230 nan 0.000 0.415 30 A N 5.132 127.934 122.820 -0.030 0.000 2.317 30 A HA 0.614 4.934 4.320 0.001 0.000 0.327 30 A C -1.565 175.988 177.584 -0.052 0.000 1.178 30 A CA -0.412 51.666 52.037 0.069 0.000 0.817 30 A CB 0.596 19.783 19.000 0.312 0.000 1.189 30 A HN 0.680 nan 8.150 nan 0.000 0.489 31 Y N 1.587 121.955 120.300 0.113 0.000 2.320 31 Y HA 0.514 5.065 4.550 0.001 0.000 0.334 31 Y C -0.068 175.836 175.900 0.007 0.000 1.055 31 Y CA 0.368 58.473 58.100 0.009 0.000 1.143 31 Y CB 1.276 39.727 38.460 -0.015 0.000 1.193 31 Y HN 0.746 nan 8.280 nan 0.000 0.477 32 Y N 1.069 121.381 120.300 0.021 0.000 2.656 32 Y HA 0.667 5.218 4.550 0.001 0.000 0.334 32 Y C -1.610 174.278 175.900 -0.019 0.000 1.179 32 Y CA -1.570 56.478 58.100 -0.086 0.000 1.050 32 Y CB 1.073 39.447 38.460 -0.143 0.000 1.308 32 Y HN 0.580 nan 8.280 nan 0.000 0.456 33 N N -0.186 118.577 118.700 0.106 0.000 3.229 33 N HA 0.478 5.219 4.740 0.001 0.000 0.315 33 N C -2.124 173.553 175.510 0.279 0.000 1.520 33 N CA -1.162 51.937 53.050 0.082 0.000 0.769 33 N CB 0.904 39.437 38.487 0.076 0.000 1.766 33 N HN 0.656 nan 8.380 nan 0.000 0.618 34 N N -1.221 117.593 118.700 0.191 0.000 2.976 34 N HA 0.288 5.028 4.740 0.001 0.000 0.255 34 N C -1.331 174.253 175.510 0.122 0.000 1.312 34 N CA -0.471 52.682 53.050 0.172 0.000 0.897 34 N CB 0.981 39.546 38.487 0.131 0.000 1.184 34 N HN 0.416 nan 8.380 nan 0.000 0.497 35 S N 1.703 117.488 115.700 0.142 0.000 3.811 35 S HA 0.104 4.574 4.470 0.001 0.000 0.205 35 S C 0.736 175.336 174.600 0.001 0.000 1.445 35 S CA -0.306 57.926 58.200 0.053 0.000 1.097 35 S CB -0.367 62.830 63.200 -0.005 0.000 1.350 35 S HN 0.551 nan 8.310 nan 0.000 0.471 36 K N 0.274 120.686 120.400 0.019 0.000 10.400 36 K HA -0.182 4.139 4.320 0.001 0.000 0.519 36 K C 1.020 177.624 176.600 0.006 0.000 0.379 36 K CA 1.307 57.597 56.287 0.004 0.000 1.949 36 K CB -1.757 30.732 32.500 -0.018 0.000 0.742 36 K HN 0.550 nan 8.250 nan 0.000 1.161 37 G N 1.724 110.518 108.800 -0.010 0.000 2.726 37 G HA2 0.336 4.297 3.960 0.001 0.000 0.283 37 G HA3 0.336 4.297 3.960 0.001 0.000 0.283 37 G C 1.038 175.947 174.900 0.015 0.000 0.689 37 G CA 1.192 46.289 45.100 -0.006 0.000 2.087 37 G HN 0.848 nan 8.290 nan 0.000 0.546 38 G N 2.170 110.979 108.800 0.016 0.000 2.704 38 G HA2 -0.371 3.590 3.960 0.001 0.000 0.344 38 G HA3 -0.371 3.590 3.960 0.001 0.000 0.344 38 G C 0.594 175.512 174.900 0.030 0.000 1.200 38 G CA 0.669 45.776 45.100 0.012 0.000 0.962 38 G HN 0.830 nan 8.290 nan 0.000 0.552 39 R N -0.446 120.043 120.500 -0.018 0.000 2.387 39 R HA 0.554 4.895 4.340 0.001 0.000 0.314 39 R C -1.324 175.008 176.300 0.054 0.000 0.958 39 R CA -0.613 55.462 56.100 -0.043 0.000 0.846 39 R CB 1.391 31.477 30.300 -0.357 0.000 1.147 39 R HN 0.342 nan 8.270 nan 0.000 0.447 40 F N 4.482 124.436 119.950 0.006 0.000 2.382 40 F HA 0.316 4.843 4.527 0.001 0.000 0.361 40 F C -0.776 175.057 175.800 0.055 0.000 1.109 40 F CA -1.132 56.869 58.000 0.003 0.000 1.031 40 F CB 0.988 40.008 39.000 0.033 0.000 1.234 40 F HN 0.106 nan 8.300 nan 0.000 0.445 41 V N 8.255 127.953 119.914 -0.360 0.000 2.488 41 V HA 0.069 4.189 4.120 0.001 0.000 0.277 41 V C 0.579 176.313 176.094 -0.601 0.000 1.046 41 V CA -0.007 62.071 62.300 -0.370 0.000 0.986 41 V CB 1.052 32.693 31.823 -0.303 0.000 0.989 41 V HN 0.821 nan 8.190 nan 0.000 0.475 42 L N 4.224 125.215 121.223 -0.387 0.000 2.388 42 L HA 0.610 4.950 4.340 0.001 0.000 0.209 42 L C 0.840 177.761 176.870 0.085 0.000 1.061 42 L CA 1.260 55.942 54.840 -0.264 0.000 0.834 42 L CB -0.113 41.837 42.059 -0.182 0.000 1.029 42 L HN 0.800 nan 8.230 nan 0.000 0.473 43 A N -0.920 122.009 122.820 0.182 0.000 2.610 43 A HA 0.724 5.045 4.320 0.001 0.000 0.291 43 A C -1.707 176.048 177.584 0.286 0.000 1.086 43 A CA -0.434 51.765 52.037 0.270 0.000 0.677 43 A CB 1.132 20.305 19.000 0.288 0.000 1.278 43 A HN -0.076 nan 8.150 nan 0.000 0.414 44 L N 0.842 122.222 121.223 0.263 0.000 2.362 44 L HA 0.652 4.993 4.340 0.001 0.000 0.271 44 L C -1.356 175.700 176.870 0.309 0.000 1.002 44 L CA -0.904 54.075 54.840 0.232 0.000 0.818 44 L CB 1.835 43.959 42.059 0.108 0.000 1.298 44 L HN 0.671 nan 8.230 nan 0.000 0.420 45 L N 2.391 123.765 121.223 0.251 0.000 2.349 45 L HA 0.700 5.041 4.340 0.001 0.000 0.278 45 L C -0.472 176.523 176.870 0.209 0.000 0.996 45 L CA 0.359 55.370 54.840 0.285 0.000 0.825 45 L CB 1.664 43.900 42.059 0.295 0.000 1.243 45 L HN 0.641 nan 8.230 nan 0.000 0.412 46 S N 2.452 118.311 115.700 0.265 0.000 2.638 46 S HA 0.502 4.973 4.470 0.001 0.000 0.274 46 S C -0.224 174.466 174.600 0.151 0.000 1.157 46 S CA -0.518 57.779 58.200 0.161 0.000 0.826 46 S CB 1.376 64.672 63.200 0.161 0.000 1.139 46 S HN 0.693 nan 8.310 nan 0.000 0.474 47 D N 0.452 120.817 120.400 -0.058 0.000 2.346 47 D HA 0.129 4.769 4.640 0.001 0.000 0.206 47 D C -0.079 176.195 176.300 -0.043 0.000 1.001 47 D CA 0.687 54.646 54.000 -0.069 0.000 0.871 47 D CB -0.076 40.580 40.800 -0.239 0.000 0.943 47 D HN 0.499 nan 8.370 nan 0.000 0.518 48 H N 1.183 120.309 119.070 0.093 0.000 2.610 48 H HA 0.118 4.675 4.556 0.001 0.000 0.336 48 H C 1.340 176.516 175.328 -0.253 0.000 1.087 48 H CA 0.157 56.175 56.048 -0.050 0.000 1.405 48 H CB 1.145 30.886 29.762 -0.035 0.000 1.460 48 H HN 0.181 nan 8.280 nan 0.000 0.538 49 Q N 0.864 120.404 119.800 -0.433 0.000 2.356 49 Q HA 0.023 4.364 4.340 0.001 0.000 0.205 49 Q C -0.201 175.665 176.000 -0.224 0.000 0.901 49 Q CA 0.503 55.781 55.803 -0.874 0.000 0.938 49 Q CB 0.505 28.615 28.738 -1.047 0.000 1.081 49 Q HN 0.394 nan 8.270 nan 0.000 0.517 50 D N 0.669 121.045 120.400 -0.039 0.000 2.696 50 D HA 0.256 4.896 4.640 0.001 0.000 0.269 50 D C -0.702 175.624 176.300 0.043 0.000 1.319 50 D CA -0.235 53.778 54.000 0.021 0.000 0.826 50 D CB 0.267 41.057 40.800 -0.016 0.000 1.086 50 D HN 0.146 nan 8.370 nan 0.000 0.481 51 L N 0.668 121.915 121.223 0.041 0.000 2.426 51 L HA 0.301 4.641 4.340 0.001 0.000 0.271 51 L C 1.407 178.207 176.870 -0.117 0.000 1.169 51 L CA 0.188 54.937 54.840 -0.152 0.000 0.836 51 L CB 1.057 42.803 42.059 -0.521 0.000 1.112 51 L HN -0.018 nan 8.230 nan 0.000 0.465 52 K N 1.552 121.897 120.400 -0.092 0.000 2.529 52 K HA 0.169 4.489 4.320 0.001 0.000 0.215 52 K C -1.083 175.218 176.600 -0.498 0.000 1.286 52 K CA -0.100 56.045 56.287 -0.238 0.000 0.997 52 K CB 0.862 33.246 32.500 -0.193 0.000 1.063 52 K HN 0.415 nan 8.250 nan 0.000 0.590 53 W N 0.792 122.080 121.300 -0.021 0.000 3.138 53 W HA 0.559 5.219 4.660 0.001 0.000 0.331 53 W C -1.059 175.458 176.519 -0.003 0.000 1.166 53 W CA -0.808 56.565 57.345 0.048 0.000 1.212 53 W CB 1.457 30.996 29.460 0.132 0.000 1.399 53 W HN -0.172 nan 8.180 nan 0.000 0.514 54 A N 3.042 126.024 122.820 0.270 0.000 2.330 54 A HA 0.878 5.198 4.320 0.001 0.000 0.327 54 A C -0.927 176.633 177.584 -0.039 0.000 1.155 54 A CA -0.935 51.137 52.037 0.058 0.000 0.803 54 A CB 1.217 20.366 19.000 0.248 0.000 1.208 54 A HN 0.691 nan 8.150 nan 0.000 0.477 55 R N 2.078 122.285 120.500 -0.488 0.000 2.437 55 R HA 0.681 5.021 4.340 0.001 0.000 0.310 55 R C -2.016 173.745 176.300 -0.899 0.000 0.955 55 R CA -0.315 55.428 56.100 -0.595 0.000 0.851 55 R CB 0.794 30.779 30.300 -0.525 0.000 1.161 55 R HN 0.587 nan 8.270 nan 0.000 0.446 56 F N 4.632 124.444 119.950 -0.230 0.000 2.578 56 F HA 0.462 4.989 4.527 0.001 0.000 0.311 56 F C -2.019 173.679 175.800 -0.170 0.000 1.094 56 F CA -2.431 55.471 58.000 -0.165 0.000 0.923 56 F CB 2.035 40.961 39.000 -0.124 0.000 1.230 56 F HN 0.397 nan 8.300 nan 0.000 0.450 57 P HA 0.145 nan 4.420 nan 0.000 0.275 57 P C -0.794 176.514 177.300 0.014 0.000 1.228 57 P CA -0.428 62.664 63.100 -0.015 0.000 0.786 57 P CB 1.136 32.823 31.700 -0.021 0.000 0.927 58 K N 1.135 121.536 120.400 0.001 0.000 2.336 58 K HA 0.081 4.402 4.320 0.001 0.000 0.262 58 K C 1.796 178.396 176.600 -0.000 0.000 0.992 58 K CA -0.153 56.137 56.287 0.006 0.000 0.927 58 K CB 0.077 32.581 32.500 0.007 0.000 0.956 58 K HN 0.370 nan 8.250 nan 0.000 0.495 59 S N 1.933 117.631 115.700 -0.004 0.000 2.380 59 S HA -0.196 4.274 4.470 0.001 0.000 0.217 59 S C 1.319 175.918 174.600 -0.003 0.000 1.036 59 S CA 1.942 60.138 58.200 -0.007 0.000 1.050 59 S CB -0.476 62.719 63.200 -0.008 0.000 1.016 59 S HN 0.868 nan 8.310 nan 0.000 0.419 60 D N 1.198 121.598 120.400 -0.000 0.000 2.411 60 D HA 0.072 4.712 4.640 0.001 0.000 0.226 60 D C 1.193 177.494 176.300 0.001 0.000 0.988 60 D CA 0.881 54.882 54.000 0.001 0.000 0.938 60 D CB -1.120 39.681 40.800 0.003 0.000 0.883 60 D HN 0.586 nan 8.370 nan 0.000 0.525 61 G N -0.093 108.707 108.800 -0.000 0.000 2.147 61 G HA2 -0.257 3.704 3.960 0.001 0.000 0.244 61 G HA3 -0.257 3.704 3.960 0.001 0.000 0.244 61 G C 0.445 175.344 174.900 -0.001 0.000 1.005 61 G CA 0.636 45.735 45.100 -0.002 0.000 0.713 61 G HN 0.871 nan 8.290 nan 0.000 0.515 62 T N -1.906 112.649 114.554 0.002 0.000 3.368 62 T HA 0.728 5.079 4.350 0.001 0.000 0.321 62 T C 0.902 175.606 174.700 0.006 0.000 1.830 62 T CA 0.661 62.763 62.100 0.004 0.000 1.494 62 T CB 0.968 69.840 68.868 0.005 0.000 1.045 62 T HN 2.283 nan 8.240 nan 0.000 0.729 63 G N 1.413 110.215 108.800 0.003 0.000 2.434 63 G HA2 0.307 4.268 3.960 0.001 0.000 0.671 63 G HA3 0.307 4.268 3.960 0.001 0.000 0.671 63 G C -0.412 174.486 174.900 -0.004 0.000 1.280 63 G CA -0.301 44.804 45.100 0.007 0.000 0.975 63 G HN 1.538 nan 8.290 nan 0.000 0.510 64 T N -2.309 112.241 114.554 -0.005 0.000 2.887 64 T HA 0.823 5.174 4.350 0.001 0.000 0.292 64 T C -0.297 174.369 174.700 -0.057 0.000 1.087 64 T CA -0.672 61.389 62.100 -0.065 0.000 1.009 64 T CB 2.019 70.794 68.868 -0.154 0.000 1.203 64 T HN 1.149 nan 8.240 nan 0.000 0.518 65 I N 0.886 121.377 120.570 -0.131 0.000 2.608 65 I HA 0.473 4.643 4.170 0.001 0.000 0.295 65 I C -1.476 174.542 176.117 -0.165 0.000 1.049 65 I CA -1.197 60.088 61.300 -0.024 0.000 1.063 65 I CB 2.217 40.269 38.000 0.086 0.000 1.248 65 I HN 0.673 nan 8.210 nan 0.000 0.424 66 Y N 2.562 122.964 120.300 0.169 0.000 2.331 66 Y HA 0.430 4.980 4.550 0.001 0.000 0.334 66 Y C 0.046 176.229 175.900 0.472 0.000 0.960 66 Y CA -0.639 57.623 58.100 0.269 0.000 1.130 66 Y CB 2.287 40.758 38.460 0.018 0.000 1.164 66 Y HN 0.383 nan 8.280 nan 0.000 0.458 67 T N 3.056 117.967 114.554 0.594 0.000 2.855 67 T HA 0.300 4.651 4.350 0.001 0.000 0.281 67 T C -0.412 174.444 174.700 0.259 0.000 1.007 67 T CA -1.018 61.331 62.100 0.416 0.000 1.009 67 T CB 1.117 70.171 68.868 0.311 0.000 0.983 67 T HN 0.492 nan 8.240 nan 0.000 0.455 68 E N 1.952 122.149 120.200 -0.006 0.000 2.313 68 E HA 0.371 4.721 4.350 0.001 0.000 0.276 68 E C -0.549 175.954 176.600 -0.162 0.000 1.031 68 E CA -0.332 55.836 56.400 -0.386 0.000 0.857 68 E CB 0.795 30.243 29.700 -0.420 0.000 1.040 68 E HN 0.404 nan 8.360 nan 0.000 0.408 69 L N 2.359 123.456 121.223 -0.210 0.000 2.334 69 L HA 0.379 4.719 4.340 0.001 0.000 0.272 69 L C 0.481 177.366 176.870 0.027 0.000 1.020 69 L CA -0.772 54.062 54.840 -0.010 0.000 0.812 69 L CB 1.267 43.335 42.059 0.015 0.000 1.264 69 L HN 0.441 nan 8.230 nan 0.000 0.439 70 E N 1.362 121.639 120.200 0.129 0.000 2.312 70 E HA 0.317 4.668 4.350 0.001 0.000 0.259 70 E C -2.335 174.347 176.600 0.137 0.000 1.122 70 E CA -1.811 54.653 56.400 0.108 0.000 0.922 70 E CB 0.449 30.233 29.700 0.139 0.000 1.109 70 E HN 0.324 nan 8.360 nan 0.000 0.442 71 P HA 0.028 nan 4.420 nan 0.000 0.269 71 P C -2.326 174.940 177.300 -0.058 0.000 1.209 71 P CA -0.649 62.477 63.100 0.044 0.000 0.776 71 P CB -0.040 31.676 31.700 0.028 0.000 0.876 72 P HA 0.110 nan 4.420 nan 0.000 0.274 72 P C -0.916 176.271 177.300 -0.188 0.000 1.256 72 P CA -0.114 62.656 63.100 -0.550 0.000 0.795 72 P CB 0.737 31.775 31.700 -1.103 0.000 1.038 73 C N 0.970 120.170 119.300 -0.167 0.000 2.351 73 C HA 0.476 4.936 4.460 0.001 0.000 0.326 73 C C 0.754 175.734 174.990 -0.016 0.000 1.272 73 C CA -0.436 58.553 59.018 -0.049 0.000 1.650 73 C CB 0.180 27.886 27.740 -0.056 0.000 2.257 73 C HN 0.592 nan 8.230 nan 0.000 0.505 74 R N 2.661 123.126 120.500 -0.059 0.000 2.349 74 R HA 0.723 5.063 4.340 0.001 0.000 0.299 74 R C -1.016 175.223 176.300 -0.101 0.000 1.027 74 R CA -0.129 55.782 56.100 -0.315 0.000 0.958 74 R CB 0.702 30.805 30.300 -0.328 0.000 1.047 74 R HN 0.760 nan 8.270 nan 0.000 0.468 75 F N 0.829 120.584 119.950 -0.326 0.000 2.686 75 F HA 0.533 5.061 4.527 0.001 0.000 0.311 75 F C -1.759 173.934 175.800 -0.179 0.000 1.128 75 F CA -1.222 56.660 58.000 -0.197 0.000 0.946 75 F CB 0.835 39.747 39.000 -0.146 0.000 1.336 75 F HN 0.097 nan 8.300 nan 0.000 0.457 76 V N 0.805 120.706 119.914 -0.023 0.000 2.834 76 V HA 0.860 4.980 4.120 0.001 0.000 0.313 76 V C -0.412 175.727 176.094 0.075 0.000 1.060 76 V CA -0.483 61.760 62.300 -0.095 0.000 0.989 76 V CB 1.630 33.429 31.823 -0.041 0.000 1.041 76 V HN 0.992 nan 8.190 nan 0.000 0.459 77 T N 0.904 115.456 114.554 -0.003 0.000 2.923 77 T HA 0.370 4.720 4.350 0.001 0.000 0.311 77 T C -1.267 173.445 174.700 0.021 0.000 1.183 77 T CA -0.705 61.441 62.100 0.077 0.000 1.020 77 T CB 1.882 70.823 68.868 0.122 0.000 1.165 77 T HN 0.666 nan 8.240 nan 0.000 0.482 78 D N 2.018 122.437 120.400 0.032 0.000 2.253 78 D HA 0.650 5.290 4.640 0.001 0.000 0.249 78 D C 0.182 176.490 176.300 0.015 0.000 1.049 78 D CA 0.004 54.013 54.000 0.014 0.000 0.929 78 D CB 1.949 42.758 40.800 0.015 0.000 1.176 78 D HN 0.767 nan 8.370 nan 0.000 0.437 79 T N -2.994 111.563 114.554 0.005 0.000 2.739 79 T HA 0.335 4.686 4.350 0.001 0.000 0.303 79 T C -2.244 172.457 174.700 0.002 0.000 1.389 79 T CA -0.982 61.121 62.100 0.006 0.000 1.001 79 T CB 1.756 70.624 68.868 0.000 0.000 1.436 79 T HN 0.017 nan 8.240 nan 0.000 0.500 80 P HA -0.026 nan 4.420 nan 0.000 0.217 80 P C 0.994 178.294 177.300 -0.002 0.000 1.150 80 P CA 1.086 64.187 63.100 0.001 0.000 0.832 80 P CB 0.112 31.813 31.700 0.002 0.000 0.787 81 K N -0.627 119.771 120.400 -0.004 0.000 2.365 81 K HA 0.210 4.531 4.320 0.001 0.000 0.199 81 K C 1.235 177.830 176.600 -0.008 0.000 1.045 81 K CA 0.643 56.927 56.287 -0.006 0.000 0.962 81 K CB -0.070 32.425 32.500 -0.008 0.000 0.759 81 K HN 0.285 nan 8.250 nan 0.000 0.469 82 G N 0.835 109.630 108.800 -0.008 0.000 2.331 82 G HA2 -0.119 3.841 3.960 0.001 0.000 0.479 82 G HA3 -0.119 3.841 3.960 0.001 0.000 0.479 82 G C -3.049 171.842 174.900 -0.016 0.000 1.262 82 G CA -1.299 43.795 45.100 -0.010 0.000 1.029 82 G HN -0.175 nan 8.290 nan 0.000 0.487 83 P HA 0.427 nan 4.420 nan 0.000 0.269 83 P C -0.549 176.721 177.300 -0.049 0.000 1.215 83 P CA 0.282 63.363 63.100 -0.031 0.000 0.780 83 P CB 0.772 32.453 31.700 -0.031 0.000 0.898 84 K N 1.292 121.646 120.400 -0.077 0.000 2.535 84 K HA 0.411 4.731 4.320 0.001 0.000 0.251 84 K C -1.628 174.848 176.600 -0.207 0.000 0.942 84 K CA -0.745 55.475 56.287 -0.111 0.000 0.798 84 K CB 1.543 33.989 32.500 -0.089 0.000 1.267 84 K HN 0.065 nan 8.250 nan 0.000 0.434 85 V N 5.376 125.150 119.914 -0.232 0.000 2.432 85 V HA 0.317 4.437 4.120 0.001 0.000 0.271 85 V C -0.170 175.614 176.094 -0.517 0.000 1.046 85 V CA -0.254 61.815 62.300 -0.384 0.000 0.945 85 V CB 1.033 32.688 31.823 -0.281 0.000 0.992 85 V HN 0.639 nan 8.190 nan 0.000 0.471 86 K N 3.958 123.814 120.400 -0.908 0.000 2.295 86 K HA 0.588 4.908 4.320 0.001 0.000 0.239 86 K C -1.464 174.575 176.600 -0.936 0.000 0.991 86 K CA -0.735 55.052 56.287 -0.833 0.000 0.845 86 K CB 2.491 34.436 32.500 -0.925 0.000 1.197 86 K HN 0.477 nan 8.250 nan 0.000 0.441 87 Y N 0.689 120.875 120.300 -0.189 0.000 2.350 87 Y HA 0.358 4.908 4.550 0.001 0.000 0.338 87 Y C -0.322 175.604 175.900 0.043 0.000 0.961 87 Y CA -1.027 57.016 58.100 -0.096 0.000 1.100 87 Y CB 1.616 40.013 38.460 -0.105 0.000 1.179 87 Y HN 0.286 nan 8.280 nan 0.000 0.454 88 L N 4.931 126.207 121.223 0.087 0.000 2.287 88 L HA 0.536 4.876 4.340 0.001 0.000 0.287 88 L C -1.898 174.791 176.870 -0.301 0.000 1.022 88 L CA -0.910 53.916 54.840 -0.024 0.000 0.814 88 L CB 0.128 42.087 42.059 -0.166 0.000 1.217 88 L HN 0.441 nan 8.230 nan 0.000 0.420 89 Y N 5.365 125.587 120.300 -0.130 0.000 2.334 89 Y HA 0.468 5.018 4.550 0.001 0.000 0.336 89 Y C -0.384 175.454 175.900 -0.103 0.000 0.960 89 Y CA -0.379 57.663 58.100 -0.097 0.000 1.164 89 Y CB 0.957 39.429 38.460 0.019 0.000 1.155 89 Y HN 0.440 nan 8.280 nan 0.000 0.478 90 F N 4.106 124.162 119.950 0.176 0.000 2.379 90 F HA 0.443 4.970 4.527 0.001 0.000 0.332 90 F C 0.858 176.722 175.800 0.106 0.000 1.096 90 F CA -1.276 56.788 58.000 0.106 0.000 1.105 90 F CB 0.884 39.916 39.000 0.053 0.000 1.189 90 F HN 0.366 nan 8.300 nan 0.000 0.515 91 I N -0.072 120.667 120.570 0.282 0.000 3.004 91 I HA 0.199 4.370 4.170 0.001 0.000 0.287 91 I C 0.118 176.324 176.117 0.149 0.000 1.144 91 I CA -0.803 60.602 61.300 0.175 0.000 1.353 91 I CB 0.480 38.563 38.000 0.138 0.000 1.417 91 I HN 0.517 nan 8.210 nan 0.000 0.602 92 K N 2.775 123.233 120.400 0.095 0.000 2.451 92 K HA 0.202 4.523 4.320 0.001 0.000 0.280 92 K C 0.984 177.631 176.600 0.078 0.000 1.020 92 K CA 1.044 57.373 56.287 0.069 0.000 1.008 92 K CB 0.320 32.835 32.500 0.024 0.000 0.917 92 K HN 1.067 nan 8.250 nan 0.000 0.478 93 G N 2.860 111.697 108.800 0.061 0.000 2.176 93 G HA2 -0.239 3.722 3.960 0.001 0.000 0.253 93 G HA3 -0.239 3.722 3.960 0.001 0.000 0.253 93 G C 0.017 174.947 174.900 0.050 0.000 0.979 93 G CA -0.075 45.056 45.100 0.051 0.000 0.641 93 G HN 0.535 nan 8.290 nan 0.000 0.530 94 L N 1.987 123.242 121.223 0.054 0.000 2.540 94 L HA 0.299 4.639 4.340 0.001 0.000 0.276 94 L C 0.759 177.592 176.870 -0.062 0.000 1.212 94 L CA 0.640 55.494 54.840 0.024 0.000 0.893 94 L CB -0.306 41.750 42.059 -0.005 0.000 1.138 94 L HN 0.624 nan 8.230 nan 0.000 0.491 95 N N 3.605 122.278 118.700 -0.046 0.000 2.408 95 N HA 0.102 4.843 4.740 0.001 0.000 0.260 95 N C 0.557 175.980 175.510 -0.145 0.000 1.242 95 N CA -0.517 52.487 53.050 -0.076 0.000 0.959 95 N CB 0.154 38.619 38.487 -0.036 0.000 1.201 95 N HN 0.423 nan 8.380 nan 0.000 0.511 96 N N -0.232 118.390 118.700 -0.130 0.000 2.223 96 N HA -0.115 4.625 4.740 0.001 0.000 0.185 96 N C 1.287 176.718 175.510 -0.131 0.000 1.016 96 N CA 0.509 53.467 53.050 -0.154 0.000 0.863 96 N CB -0.410 38.015 38.487 -0.104 0.000 0.983 96 N HN 0.482 nan 8.380 nan 0.000 0.429 97 L N 1.972 123.144 121.223 -0.086 0.000 1.989 97 L HA -0.107 4.233 4.340 0.001 0.000 0.211 97 L C 1.672 178.500 176.870 -0.071 0.000 1.071 97 L CA 1.642 56.444 54.840 -0.062 0.000 0.749 97 L CB -0.747 41.291 42.059 -0.034 0.000 0.890 97 L HN 0.109 nan 8.230 nan 0.000 0.431 98 N N -0.490 118.169 118.700 -0.068 0.000 2.244 98 N HA -0.146 4.595 4.740 0.001 0.000 0.183 98 N C 1.926 177.349 175.510 -0.145 0.000 1.016 98 N CA 1.017 54.032 53.050 -0.060 0.000 0.866 98 N CB -0.200 38.294 38.487 0.010 0.000 0.980 98 N HN 0.374 nan 8.380 nan 0.000 0.430 99 R N 0.173 120.496 120.500 -0.294 0.000 2.075 99 R HA -0.009 4.332 4.340 0.001 0.000 0.232 99 R C 2.371 178.565 176.300 -0.176 0.000 1.126 99 R CA 1.315 57.112 56.100 -0.504 0.000 0.963 99 R CB -0.589 29.219 30.300 -0.821 0.000 0.858 99 R HN 0.202 nan 8.270 nan 0.000 0.435 100 G N 0.700 109.418 108.800 -0.137 0.000 2.422 100 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 100 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 100 G C 1.423 176.282 174.900 -0.069 0.000 1.146 100 G CA 0.720 45.772 45.100 -0.080 0.000 0.769 100 G HN 0.149 nan 8.290 nan 0.000 0.547 101 M N 0.011 119.569 119.600 -0.070 0.000 2.086 101 M HA -0.080 4.401 4.480 0.001 0.000 0.261 101 M C 2.710 178.947 176.300 -0.105 0.000 1.067 101 M CA 1.063 56.323 55.300 -0.067 0.000 1.116 101 M CB -0.523 32.048 32.600 -0.047 0.000 1.348 101 M HN 0.099 nan 8.290 nan 0.000 0.407 102 V N 1.057 120.908 119.914 -0.106 0.000 2.324 102 V HA -0.281 3.839 4.120 0.001 0.000 0.250 102 V C 2.343 178.284 176.094 -0.255 0.000 1.060 102 V CA 1.741 63.910 62.300 -0.219 0.000 1.042 102 V CB -0.700 31.120 31.823 -0.005 0.000 0.650 102 V HN 0.449 nan 8.190 nan 0.000 0.450 103 L N -0.174 120.980 121.223 -0.115 0.000 1.994 103 L HA -0.219 4.121 4.340 0.001 0.000 0.208 103 L C 2.679 179.470 176.870 -0.131 0.000 1.071 103 L CA 2.109 56.876 54.840 -0.123 0.000 0.745 103 L CB -0.606 41.414 42.059 -0.065 0.000 0.892 103 L HN 0.393 nan 8.230 nan 0.000 0.431 104 E N -0.245 119.894 120.200 -0.101 0.000 2.077 104 E HA -0.231 4.120 4.350 0.001 0.000 0.193 104 E C 2.260 178.815 176.600 -0.075 0.000 0.989 104 E CA 1.720 58.076 56.400 -0.074 0.000 0.800 104 E CB -0.206 29.462 29.700 -0.054 0.000 0.746 104 E HN 0.232 nan 8.360 nan 0.000 0.452 105 S N -1.033 114.600 115.700 -0.112 0.000 2.402 105 S HA -0.080 4.390 4.470 0.001 0.000 0.229 105 S C 1.753 176.310 174.600 -0.072 0.000 1.021 105 S CA 0.999 59.146 58.200 -0.087 0.000 0.974 105 S CB -0.342 62.770 63.200 -0.146 0.000 0.800 105 S HN 0.370 nan 8.310 nan 0.000 0.484 106 L N 1.392 122.508 121.223 -0.179 0.000 2.217 106 L HA 0.290 4.631 4.340 0.001 0.000 0.211 106 L C 2.313 179.162 176.870 -0.037 0.000 1.107 106 L CA 1.522 56.300 54.840 -0.103 0.000 0.783 106 L CB -0.776 41.152 42.059 -0.219 0.000 0.919 106 L HN 0.320 nan 8.230 nan 0.000 0.442 107 A N -0.748 122.038 122.820 -0.057 0.000 2.066 107 A HA 0.520 4.840 4.320 0.001 0.000 0.218 107 A C 1.061 178.645 177.584 -0.001 0.000 1.157 107 A CA 0.800 52.816 52.037 -0.035 0.000 0.670 107 A CB -0.519 18.452 19.000 -0.048 0.000 0.804 107 A HN 0.464 nan 8.150 nan 0.000 0.453 108 A N -1.260 121.570 122.820 0.016 0.000 2.500 108 A HA 0.532 4.852 4.320 0.001 0.000 0.291 108 A C -0.320 177.300 177.584 0.060 0.000 1.048 108 A CA -0.378 51.678 52.037 0.031 0.000 0.791 108 A CB 0.083 19.092 19.000 0.015 0.000 1.309 108 A HN 0.057 nan 8.150 nan 0.000 0.397 109 T N 2.202 116.799 114.554 0.071 0.000 2.870 109 T HA 0.478 4.829 4.350 0.001 0.000 0.300 109 T C 0.251 174.971 174.700 0.033 0.000 0.989 109 T CA 0.525 62.687 62.100 0.103 0.000 1.139 109 T CB 0.415 69.322 68.868 0.065 0.000 0.920 109 T HN 1.739 nan 8.240 nan 0.000 0.537 110 V N 2.186 122.157 119.914 0.096 0.000 2.668 110 V HA 0.574 4.695 4.120 0.001 0.000 0.304 110 V C -0.237 175.903 176.094 0.076 0.000 1.071 110 V CA -1.424 60.899 62.300 0.039 0.000 0.894 110 V CB 1.660 33.520 31.823 0.062 0.000 1.008 110 V HN 0.765 nan 8.190 nan 0.000 0.425 111 R N 3.699 124.166 120.500 -0.055 0.000 2.623 111 R HA 0.333 4.673 4.340 0.001 0.000 0.271 111 R C 0.527 176.904 176.300 0.128 0.000 1.043 111 R CA -0.210 55.910 56.100 0.034 0.000 1.083 111 R CB 1.060 31.343 30.300 -0.028 0.000 0.974 111 R HN 0.828 nan 8.270 nan 0.000 0.436 112 L N 1.483 122.818 121.223 0.188 0.000 2.567 112 L HA 0.005 4.346 4.340 0.001 0.000 0.225 112 L C 0.662 177.576 176.870 0.075 0.000 1.119 112 L CA 0.526 55.433 54.840 0.112 0.000 0.871 112 L CB -0.021 42.096 42.059 0.095 0.000 1.036 112 L HN 0.632 nan 8.230 nan 0.000 0.459 113 Q N -1.717 118.131 119.800 0.080 0.000 2.484 113 Q HA 0.412 4.753 4.340 0.001 0.000 0.285 113 Q C 0.141 176.168 176.000 0.046 0.000 1.097 113 Q CA -0.751 55.083 55.803 0.053 0.000 0.802 113 Q CB 1.920 30.686 28.738 0.046 0.000 1.444 113 Q HN -0.078 nan 8.270 nan 0.000 0.429 114 L N -0.430 120.814 121.223 0.035 0.000 2.298 114 L HA 0.169 4.510 4.340 0.001 0.000 0.209 114 L C 0.511 177.407 176.870 0.044 0.000 1.084 114 L CA 0.342 55.200 54.840 0.031 0.000 0.816 114 L CB 0.124 42.197 42.059 0.025 0.000 0.967 114 L HN 0.675 nan 8.230 nan 0.000 0.460 115 E N 0.544 120.776 120.200 0.053 0.000 2.398 115 E HA -0.077 4.273 4.350 0.001 0.000 0.263 115 E C 0.045 176.723 176.600 0.131 0.000 1.046 115 E CA -0.185 56.265 56.400 0.084 0.000 0.908 115 E CB 0.335 30.076 29.700 0.068 0.000 0.963 115 E HN 0.075 nan 8.360 nan 0.000 0.431 116 H N 4.849 123.943 119.070 0.039 0.000 3.342 116 H HA -0.092 4.465 4.556 0.001 0.000 0.233 116 H C -0.960 174.410 175.328 0.071 0.000 0.967 116 H CA 1.115 57.178 56.048 0.025 0.000 1.404 116 H CB -0.581 29.182 29.762 0.001 0.000 1.560 116 H HN 0.462 nan 8.280 nan 0.000 0.510 117 H N 4.991 123.966 119.070 -0.159 0.000 3.093 117 H HA 0.020 4.576 4.556 0.001 0.000 0.312 117 H C -0.759 174.499 175.328 -0.116 0.000 1.213 117 H CA -0.672 55.299 56.048 -0.129 0.000 1.366 117 H CB 0.452 30.226 29.762 0.020 0.000 1.998 117 H HN 0.698 nan 8.280 nan 0.000 0.522 118 H N 5.042 123.785 119.070 -0.545 0.000 3.211 118 H HA -0.090 4.466 4.556 0.001 0.000 0.246 118 H C 1.209 176.626 175.328 0.148 0.000 0.802 118 H CA 2.036 57.950 56.048 -0.224 0.000 1.421 118 H CB -0.706 28.865 29.762 -0.319 0.000 1.432 118 H HN 0.570 nan 8.280 nan 0.000 0.503 119 H N 0.000 119.139 119.070 0.114 0.000 2.539 119 H HA 0.000 4.557 4.556 0.001 0.000 0.296 119 H CA 0.000 56.108 56.048 0.100 0.000 1.023 119 H CB 0.000 29.815 29.762 0.088 0.000 1.292 119 H HN 0.000 nan 8.280 nan 0.000 0.496