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 2dqh_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTAYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG DATA SEQUENCE DYWGQGTLVT VSAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.236 176.300 -0.106 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 2 V N 0.953 120.719 119.914 -0.246 0.000 2.567 2 V HA 0.487 4.608 4.120 0.001 0.000 0.289 2 V C -0.084 175.840 176.094 -0.284 0.000 1.049 2 V CA -0.212 61.869 62.300 -0.366 0.000 0.969 2 V CB 1.256 32.606 31.823 -0.788 0.000 0.995 2 V HN 0.460 nan 8.190 nan 0.000 0.471 3 Q N 4.000 123.711 119.800 -0.148 0.000 2.345 3 Q HA 0.794 5.135 4.340 0.001 0.000 0.275 3 Q C -1.972 174.014 176.000 -0.023 0.000 1.063 3 Q CA -0.986 54.788 55.803 -0.048 0.000 0.819 3 Q CB 2.472 31.199 28.738 -0.018 0.000 1.356 3 Q HN 0.397 nan 8.270 nan 0.000 0.418 4 L N 1.579 122.822 121.223 0.034 0.000 2.319 4 L HA 0.635 4.975 4.340 0.001 0.000 0.267 4 L C -0.869 176.012 176.870 0.018 0.000 1.011 4 L CA -0.364 54.484 54.840 0.013 0.000 0.818 4 L CB 2.109 44.212 42.059 0.073 0.000 1.316 4 L HN 0.833 nan 8.230 nan 0.000 0.432 5 Q N 0.684 120.468 119.800 -0.028 0.000 2.313 5 Q HA 0.486 4.826 4.340 0.001 0.000 0.255 5 Q C -1.696 174.295 176.000 -0.015 0.000 0.944 5 Q CA -0.464 55.340 55.803 0.001 0.000 0.881 5 Q CB 1.571 30.308 28.738 -0.000 0.000 1.375 5 Q HN 0.535 nan 8.270 nan 0.000 0.422 6 E N 1.224 121.446 120.200 0.037 0.000 2.343 6 E HA 0.708 5.059 4.350 0.001 0.000 0.269 6 E C -0.858 175.777 176.600 0.058 0.000 1.047 6 E CA -0.078 56.370 56.400 0.081 0.000 0.874 6 E CB 1.469 31.265 29.700 0.159 0.000 1.033 6 E HN 0.621 nan 8.360 nan 0.000 0.409 7 S N 0.459 116.197 115.700 0.062 0.000 2.550 7 S HA 0.914 5.384 4.470 0.001 0.000 0.270 7 S C -0.198 174.413 174.600 0.018 0.000 1.145 7 S CA -0.365 57.853 58.200 0.031 0.000 0.852 7 S CB 1.930 65.144 63.200 0.025 0.000 1.119 7 S HN 0.915 nan 8.310 nan 0.000 0.465 8 G N 0.979 109.773 108.800 -0.011 0.000 2.359 8 G HA2 0.388 4.348 3.960 0.001 0.000 0.314 8 G HA3 0.388 4.348 3.960 0.001 0.000 0.314 8 G C -3.334 171.530 174.900 -0.059 0.000 1.364 8 G CA -0.507 44.568 45.100 -0.041 0.000 0.978 8 G HN 0.824 nan 8.290 nan 0.000 0.615 9 P HA 0.226 nan 4.420 nan 0.000 0.266 9 P C 0.818 178.067 177.300 -0.084 0.000 1.193 9 P CA 0.636 63.693 63.100 -0.072 0.000 0.770 9 P CB 1.304 32.957 31.700 -0.078 0.000 0.836 10 S N 1.469 117.133 115.700 -0.060 0.000 2.523 10 S HA 0.198 4.668 4.470 0.001 0.000 0.217 10 S C 0.496 175.069 174.600 -0.046 0.000 0.996 10 S CA -0.317 57.851 58.200 -0.053 0.000 0.921 10 S CB 0.099 63.281 63.200 -0.030 0.000 0.829 10 S HN 0.422 nan 8.310 nan 0.000 0.495 11 L N 2.650 123.846 121.223 -0.046 0.000 2.439 11 L HA 0.695 5.036 4.340 0.001 0.000 0.270 11 L C -1.200 175.643 176.870 -0.044 0.000 0.972 11 L CA -0.832 53.986 54.840 -0.035 0.000 0.836 11 L CB 2.063 44.108 42.059 -0.023 0.000 1.255 11 L HN 0.272 nan 8.230 nan 0.000 0.404 12 V N 1.040 120.927 119.914 -0.044 0.000 3.102 12 V HA 0.638 4.758 4.120 0.001 0.000 0.312 12 V C -0.849 175.226 176.094 -0.031 0.000 1.135 12 V CA -1.009 61.262 62.300 -0.048 0.000 1.022 12 V CB 2.242 34.022 31.823 -0.070 0.000 1.056 12 V HN 0.669 nan 8.190 nan 0.000 0.436 13 K N 1.201 121.583 120.400 -0.030 0.000 2.166 13 K HA 0.610 4.930 4.320 0.001 0.000 0.245 13 K C -2.826 173.762 176.600 -0.019 0.000 0.967 13 K CA -1.951 54.324 56.287 -0.021 0.000 0.863 13 K CB 1.439 33.926 32.500 -0.020 0.000 1.107 13 K HN 0.454 nan 8.250 nan 0.000 0.436 14 P HA -0.155 nan 4.420 nan 0.000 0.266 14 P C 0.300 177.592 177.300 -0.014 0.000 1.193 14 P CA 0.827 63.922 63.100 -0.009 0.000 0.770 14 P CB 0.520 32.216 31.700 -0.006 0.000 0.836 15 S N -0.165 115.527 115.700 -0.013 0.000 2.829 15 S HA -0.310 4.161 4.470 0.001 0.000 0.267 15 S C 0.515 175.101 174.600 -0.024 0.000 1.293 15 S CA 1.519 59.709 58.200 -0.016 0.000 1.375 15 S CB -2.262 60.929 63.200 -0.014 0.000 1.700 15 S HN 0.772 nan 8.310 nan 0.000 0.668 16 Q N 0.848 120.630 119.800 -0.029 0.000 2.272 16 Q HA 0.650 4.990 4.340 0.001 0.000 0.192 16 Q C -0.454 175.516 176.000 -0.050 0.000 1.059 16 Q CA -0.087 55.693 55.803 -0.039 0.000 1.084 16 Q CB 0.406 29.119 28.738 -0.042 0.000 1.139 16 Q HN 0.321 nan 8.270 nan 0.000 0.593 17 T N 1.827 116.344 114.554 -0.062 0.000 2.756 17 T HA 0.363 4.714 4.350 0.001 0.000 0.290 17 T C -0.902 173.735 174.700 -0.104 0.000 0.985 17 T CA -0.620 61.433 62.100 -0.078 0.000 0.955 17 T CB 0.676 69.498 68.868 -0.076 0.000 0.930 17 T HN 0.465 nan 8.240 nan 0.000 0.451 18 L N 4.061 125.207 121.223 -0.130 0.000 2.290 18 L HA 0.590 4.931 4.340 0.001 0.000 0.284 18 L C -0.294 176.444 176.870 -0.221 0.000 1.078 18 L CA 0.399 55.127 54.840 -0.187 0.000 0.815 18 L CB 0.691 42.607 42.059 -0.239 0.000 1.162 18 L HN 0.505 nan 8.230 nan 0.000 0.435 19 S N 5.484 121.056 115.700 -0.213 0.000 2.521 19 S HA 0.831 5.302 4.470 0.001 0.000 0.295 19 S C -1.107 173.366 174.600 -0.212 0.000 1.098 19 S CA -0.491 57.585 58.200 -0.206 0.000 0.999 19 S CB 1.594 64.705 63.200 -0.148 0.000 1.034 19 S HN 0.439 nan 8.310 nan 0.000 0.483 20 L N 2.368 123.444 121.223 -0.245 0.000 2.388 20 L HA 0.708 5.048 4.340 0.001 0.000 0.264 20 L C 0.201 177.110 176.870 0.065 0.000 0.998 20 L CA -0.325 54.414 54.840 -0.168 0.000 0.817 20 L CB 2.186 44.031 42.059 -0.357 0.000 1.338 20 L HN 0.812 nan 8.230 nan 0.000 0.414 21 T N -1.636 113.033 114.554 0.190 0.000 2.856 21 T HA 0.577 4.928 4.350 0.001 0.000 0.283 21 T C -0.712 174.049 174.700 0.101 0.000 1.008 21 T CA -0.673 61.583 62.100 0.261 0.000 0.997 21 T CB 1.487 70.545 68.868 0.317 0.000 0.992 21 T HN 0.671 nan 8.240 nan 0.000 0.454 22 c N 3.413 121.888 118.600 -0.208 0.000 2.301 22 c HA 0.719 5.289 4.570 0.001 0.000 0.323 22 c C 0.153 173.984 174.090 -0.432 0.000 1.265 22 c CA -0.348 55.704 56.329 -0.461 0.000 1.503 22 c CB -0.340 41.429 42.510 -1.236 0.000 2.195 22 c HN 0.997 nan 8.230 nan 0.000 0.477 23 S N 4.108 119.664 115.700 -0.240 0.000 2.475 23 S HA 0.516 4.986 4.470 0.001 0.000 0.281 23 S C -0.325 174.159 174.600 -0.194 0.000 1.198 23 S CA -0.433 57.654 58.200 -0.188 0.000 1.063 23 S CB 1.250 64.392 63.200 -0.097 0.000 0.972 23 S HN 0.671 nan 8.310 nan 0.000 0.486 24 V N 4.132 123.912 119.914 -0.224 0.000 2.370 24 V HA 0.450 4.571 4.120 0.001 0.000 0.283 24 V C 0.009 176.024 176.094 -0.132 0.000 1.023 24 V CA -0.493 61.676 62.300 -0.220 0.000 0.857 24 V CB 1.589 33.164 31.823 -0.414 0.000 0.985 24 V HN 0.909 nan 8.190 nan 0.000 0.443 25 T N 3.252 117.751 114.554 -0.092 0.000 2.807 25 T HA 0.683 5.033 4.350 0.001 0.000 0.279 25 T C 0.872 175.536 174.700 -0.060 0.000 0.993 25 T CA 0.377 62.440 62.100 -0.063 0.000 0.970 25 T CB 1.530 70.371 68.868 -0.046 0.000 0.950 25 T HN 1.156 nan 8.240 nan 0.000 0.441 26 G N 2.632 111.406 108.800 -0.043 0.000 2.428 26 G HA2 -0.075 3.885 3.960 0.001 0.000 0.199 26 G HA3 -0.075 3.885 3.960 0.001 0.000 0.199 26 G C -0.334 174.555 174.900 -0.019 0.000 1.005 26 G CA 0.133 45.208 45.100 -0.041 0.000 0.671 26 G HN 0.857 nan 8.290 nan 0.000 0.485 27 D N -0.743 119.657 120.400 -0.000 0.000 2.694 27 D HA 0.529 5.169 4.640 0.001 0.000 0.260 27 D C -0.293 176.045 176.300 0.063 0.000 1.250 27 D CA 0.498 54.522 54.000 0.041 0.000 0.763 27 D CB 1.083 41.923 40.800 0.066 0.000 1.311 27 D HN 0.348 nan 8.370 nan 0.000 0.420 28 S N 0.907 116.658 115.700 0.084 0.000 2.549 28 S HA 0.172 4.642 4.470 0.001 0.000 0.279 28 S C 1.954 176.662 174.600 0.181 0.000 1.321 28 S CA -0.656 57.599 58.200 0.090 0.000 1.054 28 S CB 0.241 63.491 63.200 0.084 0.000 0.899 28 S HN 0.441 nan 8.310 nan 0.000 0.497 29 I N 4.004 124.636 120.570 0.104 0.000 2.567 29 I HA -0.074 4.097 4.170 0.001 0.000 0.257 29 I C 1.792 178.177 176.117 0.447 0.000 1.184 29 I CA 1.870 63.277 61.300 0.180 0.000 1.451 29 I CB -2.652 35.217 38.000 -0.219 0.000 1.089 29 I HN 0.770 nan 8.210 nan 0.000 0.441 30 T N -1.783 112.920 114.554 0.249 0.000 3.163 30 T HA 0.082 4.433 4.350 0.001 0.000 0.260 30 T C 1.276 176.119 174.700 0.239 0.000 1.156 30 T CA 0.736 62.975 62.100 0.231 0.000 1.072 30 T CB -0.588 68.369 68.868 0.149 0.000 0.937 30 T HN 0.365 nan 8.240 nan 0.000 0.528 31 S N 1.019 116.869 115.700 0.249 0.000 2.574 31 S HA 0.331 4.802 4.470 0.001 0.000 0.242 31 S C -0.379 174.275 174.600 0.090 0.000 0.982 31 S CA -0.646 57.646 58.200 0.153 0.000 0.977 31 S CB 0.056 63.327 63.200 0.119 0.000 0.814 31 S HN 0.581 nan 8.310 nan 0.000 0.464 32 D N -0.644 119.816 120.400 0.100 0.000 2.738 32 D HA 0.265 4.906 4.640 0.001 0.000 0.308 32 D C -1.899 174.233 176.300 -0.281 0.000 1.311 32 D CA -0.442 53.412 54.000 -0.243 0.000 0.799 32 D CB 0.898 41.302 40.800 -0.660 0.000 1.332 32 D HN -0.091 nan 8.370 nan 0.000 0.441 33 Y N 0.024 119.871 120.300 -0.755 0.000 2.342 33 Y HA 0.508 5.058 4.550 0.001 0.000 0.334 33 Y C -0.193 175.184 175.900 -0.872 0.000 1.067 33 Y CA -0.842 56.915 58.100 -0.571 0.000 1.128 33 Y CB 0.931 39.087 38.460 -0.506 0.000 1.200 33 Y HN 0.158 nan 8.280 nan 0.000 0.464 34 W N 1.441 122.716 121.300 -0.041 0.000 2.736 34 W HA 0.670 5.330 4.660 0.001 0.000 0.335 34 W C -0.441 175.986 176.519 -0.153 0.000 1.059 34 W CA -0.636 56.478 57.345 -0.386 0.000 1.226 34 W CB 1.984 30.646 29.460 -1.329 0.000 1.416 34 W HN 0.489 nan 8.180 nan 0.000 0.505 35 S N 0.350 116.113 115.700 0.105 0.000 2.697 35 S HA 0.755 5.226 4.470 0.001 0.000 0.289 35 S C -1.800 172.774 174.600 -0.044 0.000 1.149 35 S CA -1.043 57.263 58.200 0.178 0.000 0.850 35 S CB 1.651 64.976 63.200 0.209 0.000 1.151 35 S HN 0.480 nan 8.310 nan 0.000 0.491 36 W N 0.123 121.498 121.300 0.126 0.000 2.839 36 W HA 0.740 5.400 4.660 0.001 0.000 0.334 36 W C -1.355 175.095 176.519 -0.115 0.000 1.064 36 W CA -0.436 56.959 57.345 0.084 0.000 1.236 36 W CB 1.661 31.237 29.460 0.193 0.000 1.405 36 W HN 0.538 nan 8.180 nan 0.000 0.478 37 I N 3.545 124.224 120.570 0.182 0.000 2.647 37 I HA 0.541 4.711 4.170 0.001 0.000 0.295 37 I C -0.323 175.902 176.117 0.181 0.000 1.078 37 I CA -1.273 60.067 61.300 0.067 0.000 1.048 37 I CB 2.046 40.071 38.000 0.042 0.000 1.239 37 I HN 0.411 nan 8.210 nan 0.000 0.421 38 R N 3.324 123.784 120.500 -0.066 0.000 2.795 38 R HA 0.771 5.112 4.340 0.001 0.000 0.275 38 R C -1.219 174.870 176.300 -0.352 0.000 0.981 38 R CA -1.077 54.813 56.100 -0.349 0.000 0.917 38 R CB 2.129 31.816 30.300 -1.021 0.000 1.202 38 R HN 0.483 nan 8.270 nan 0.000 0.469 39 K N 2.741 122.979 120.400 -0.270 0.000 2.358 39 K HA 0.322 4.642 4.320 0.001 0.000 0.260 39 K C -1.359 175.084 176.600 -0.263 0.000 0.956 39 K CA -0.641 55.545 56.287 -0.168 0.000 0.834 39 K CB 0.889 33.471 32.500 0.137 0.000 1.102 39 K HN 0.390 nan 8.250 nan 0.000 0.431 40 F N 4.328 124.292 119.950 0.024 0.000 2.380 40 F HA 0.281 4.809 4.527 0.001 0.000 0.325 40 F C -1.209 174.610 175.800 0.031 0.000 1.136 40 F CA -2.122 55.889 58.000 0.018 0.000 1.171 40 F CB 0.572 39.583 39.000 0.018 0.000 1.230 40 F HN 0.584 nan 8.300 nan 0.000 0.554 41 P HA -0.165 nan 4.420 nan 0.000 0.220 41 P C 0.847 178.214 177.300 0.112 0.000 1.144 41 P CA 1.588 64.774 63.100 0.142 0.000 0.808 41 P CB 0.060 31.832 31.700 0.119 0.000 0.763 42 G N -1.802 107.077 108.800 0.132 0.000 3.936 42 G HA2 0.108 4.068 3.960 0.001 0.000 0.296 42 G HA3 0.108 4.068 3.960 0.001 0.000 0.296 42 G C -0.043 174.911 174.900 0.090 0.000 1.121 42 G CA -0.249 44.906 45.100 0.092 0.000 0.899 42 G HN 0.186 nan 8.290 nan 0.000 0.542 43 N N -0.656 118.101 118.700 0.094 0.000 2.776 43 N HA -0.173 4.568 4.740 0.001 0.000 0.250 43 N C 0.506 176.069 175.510 0.088 0.000 1.112 43 N CA 0.207 53.300 53.050 0.072 0.000 0.733 43 N CB -0.384 38.130 38.487 0.045 0.000 1.097 43 N HN 0.465 nan 8.380 nan 0.000 0.558 44 R N 1.436 122.025 120.500 0.149 0.000 2.207 44 R HA 0.435 4.776 4.340 0.001 0.000 0.334 44 R C -0.608 175.791 176.300 0.164 0.000 1.013 44 R CA -0.361 55.854 56.100 0.192 0.000 0.858 44 R CB 0.631 31.108 30.300 0.296 0.000 1.094 44 R HN 0.118 nan 8.270 nan 0.000 0.457 45 L N 3.447 124.734 121.223 0.106 0.000 2.325 45 L HA 0.422 4.763 4.340 0.001 0.000 0.279 45 L C -0.077 176.854 176.870 0.100 0.000 1.054 45 L CA -0.312 54.559 54.840 0.053 0.000 0.804 45 L CB 1.647 43.733 42.059 0.045 0.000 1.200 45 L HN 0.668 nan 8.230 nan 0.000 0.436 46 E N 2.158 122.383 120.200 0.042 0.000 2.263 46 E HA 0.185 4.536 4.350 0.001 0.000 0.268 46 E C -1.769 174.919 176.600 0.146 0.000 0.884 46 E CA -0.748 55.732 56.400 0.133 0.000 0.766 46 E CB 1.676 31.480 29.700 0.175 0.000 1.196 46 E HN 0.414 nan 8.360 nan 0.000 0.416 47 Y N 5.561 125.940 120.300 0.133 0.000 2.486 47 Y HA 0.125 4.676 4.550 0.001 0.000 0.348 47 Y C 1.018 177.038 175.900 0.200 0.000 1.000 47 Y CA 0.316 58.518 58.100 0.169 0.000 1.253 47 Y CB 0.618 39.173 38.460 0.159 0.000 1.140 47 Y HN 0.707 nan 8.280 nan 0.000 0.526 48 M N 3.373 123.116 119.600 0.237 0.000 2.160 48 M HA 0.193 4.674 4.480 0.001 0.000 0.264 48 M C 1.022 177.581 176.300 0.433 0.000 1.073 48 M CA 1.332 56.811 55.300 0.298 0.000 1.142 48 M CB -0.007 32.742 32.600 0.247 0.000 1.358 48 M HN 0.785 nan 8.290 nan 0.000 0.422 49 G N -0.824 108.293 108.800 0.528 0.000 2.320 49 G HA2 0.380 4.341 3.960 0.001 0.000 0.297 49 G HA3 0.380 4.341 3.960 0.001 0.000 0.297 49 G C -2.230 173.055 174.900 0.642 0.000 1.344 49 G CA -0.852 44.601 45.100 0.589 0.000 0.851 49 G HN 0.362 nan 8.290 nan 0.000 0.567 50 Y N -2.430 118.131 120.300 0.435 0.000 2.625 50 Y HA 0.819 5.369 4.550 0.001 0.000 0.338 50 Y C -1.247 174.746 175.900 0.155 0.000 1.123 50 Y CA -1.611 56.690 58.100 0.335 0.000 1.046 50 Y CB 1.841 40.558 38.460 0.427 0.000 1.299 50 Y HN 1.088 nan 8.280 nan 0.000 0.464 51 V N 2.377 122.468 119.914 0.295 0.000 2.487 51 V HA 0.638 4.759 4.120 0.001 0.000 0.298 51 V C -0.540 175.572 176.094 0.030 0.000 1.028 51 V CA -0.245 62.107 62.300 0.087 0.000 0.860 51 V CB 1.519 33.413 31.823 0.118 0.000 0.991 51 V HN 1.025 nan 8.190 nan 0.000 0.427 52 S N 4.591 120.172 115.700 -0.199 0.000 2.655 52 S HA 0.248 4.719 4.470 0.001 0.000 0.265 52 S C 0.626 175.013 174.600 -0.354 0.000 1.240 52 S CA 0.362 58.173 58.200 -0.648 0.000 0.986 52 S CB 0.654 63.398 63.200 -0.760 0.000 0.985 52 S HN 0.998 nan 8.310 nan 0.000 0.562 53 Y N 0.723 120.766 120.300 -0.428 0.000 2.315 53 Y HA -0.096 4.455 4.550 0.001 0.000 0.288 53 Y C 2.160 178.016 175.900 -0.074 0.000 1.154 53 Y CA 1.287 59.333 58.100 -0.089 0.000 1.229 53 Y CB -1.264 37.215 38.460 0.033 0.000 0.980 53 Y HN 0.530 nan 8.280 nan 0.000 0.540 54 S N -0.623 114.431 115.700 -1.076 0.000 2.489 54 S HA 0.269 4.739 4.470 0.001 0.000 0.228 54 S C 1.876 176.255 174.600 -0.369 0.000 0.995 54 S CA 0.541 58.248 58.200 -0.823 0.000 0.934 54 S CB -0.649 62.050 63.200 -0.834 0.000 0.771 54 S HN 1.179 nan 8.310 nan 0.000 0.522 55 G N 1.122 109.758 108.800 -0.274 0.000 2.176 55 G HA2 -0.254 3.706 3.960 0.001 0.000 0.232 55 G HA3 -0.254 3.706 3.960 0.001 0.000 0.232 55 G C 0.189 174.996 174.900 -0.155 0.000 0.986 55 G CA 0.124 45.138 45.100 -0.143 0.000 0.643 55 G HN 1.393 nan 8.290 nan 0.000 0.522 56 S N 0.406 115.970 115.700 -0.227 0.000 2.585 56 S HA 0.661 5.131 4.470 0.001 0.000 0.273 56 S C 0.301 174.739 174.600 -0.269 0.000 1.339 56 S CA 0.875 58.942 58.200 -0.223 0.000 1.028 56 S CB 1.657 64.721 63.200 -0.227 0.000 0.906 56 S HN 1.575 nan 8.310 nan 0.000 0.528 57 T N -1.605 112.738 114.554 -0.352 0.000 2.916 57 T HA 0.812 5.163 4.350 0.001 0.000 0.292 57 T C -0.679 173.583 174.700 -0.731 0.000 1.055 57 T CA -0.820 60.932 62.100 -0.580 0.000 1.009 57 T CB 1.595 69.996 68.868 -0.778 0.000 1.118 57 T HN 1.271 nan 8.240 nan 0.000 0.497 58 A N 1.645 123.923 122.820 -0.902 0.000 2.353 58 A HA 0.720 5.041 4.320 0.001 0.000 0.299 58 A C -1.739 175.594 177.584 -0.418 0.000 1.089 58 A CA -0.796 50.839 52.037 -0.671 0.000 0.736 58 A CB 0.707 19.195 19.000 -0.853 0.000 1.195 58 A HN 0.719 nan 8.150 nan 0.000 0.447 59 Y N 1.135 121.408 120.300 -0.045 0.000 2.446 59 Y HA 0.409 4.959 4.550 0.001 0.000 0.345 59 Y C 0.441 176.389 175.900 0.080 0.000 0.984 59 Y CA -1.825 56.303 58.100 0.047 0.000 1.058 59 Y CB 1.504 39.992 38.460 0.045 0.000 1.220 59 Y HN 0.712 nan 8.280 nan 0.000 0.455 60 N N 3.930 122.815 118.700 0.309 0.000 2.452 60 N HA 0.092 4.833 4.740 0.001 0.000 0.266 60 N C -2.041 173.575 175.510 0.177 0.000 1.175 60 N CA -1.420 51.766 53.050 0.227 0.000 0.945 60 N CB 1.327 39.960 38.487 0.244 0.000 1.063 60 N HN 0.324 nan 8.380 nan 0.000 0.472 61 P HA -0.128 nan 4.420 nan 0.000 0.221 61 P C 1.203 178.559 177.300 0.094 0.000 1.145 61 P CA 1.093 64.257 63.100 0.107 0.000 0.795 61 P CB 0.143 31.895 31.700 0.086 0.000 0.775 62 S N -1.147 114.618 115.700 0.107 0.000 2.442 62 S HA -0.094 4.377 4.470 0.001 0.000 0.236 62 S C 1.571 176.226 174.600 0.091 0.000 1.007 62 S CA 0.911 59.169 58.200 0.098 0.000 0.965 62 S CB -1.084 62.189 63.200 0.122 0.000 0.773 62 S HN -0.011 nan 8.310 nan 0.000 0.504 63 L N 0.950 122.230 121.223 0.095 0.000 2.627 63 L HA 0.294 4.635 4.340 0.001 0.000 0.233 63 L C 0.860 177.751 176.870 0.035 0.000 1.144 63 L CA 0.598 55.478 54.840 0.067 0.000 0.892 63 L CB -1.481 40.609 42.059 0.052 0.000 1.039 63 L HN 0.246 nan 8.230 nan 0.000 0.442 64 K N -0.171 120.255 120.400 0.044 0.000 2.948 64 K HA -0.260 4.061 4.320 0.001 0.000 0.253 64 K C 0.754 177.364 176.600 0.016 0.000 0.970 64 K CA 0.827 57.133 56.287 0.031 0.000 0.716 64 K CB -2.002 30.512 32.500 0.023 0.000 1.249 64 K HN 0.393 nan 8.250 nan 0.000 0.483 65 S N -2.090 113.615 115.700 0.008 0.000 3.593 65 S HA -0.210 4.260 4.470 0.001 0.000 0.301 65 S C 0.880 175.441 174.600 -0.064 0.000 1.209 65 S CA 1.373 59.560 58.200 -0.022 0.000 0.878 65 S CB -0.755 62.454 63.200 0.015 0.000 1.000 65 S HN 0.549 nan 8.310 nan 0.000 0.578 66 R N -0.023 120.434 120.500 -0.073 0.000 2.312 66 R HA 0.385 4.726 4.340 0.001 0.000 0.205 66 R C 0.919 177.138 176.300 -0.135 0.000 0.904 66 R CA 0.262 56.317 56.100 -0.076 0.000 1.052 66 R CB 0.427 30.703 30.300 -0.039 0.000 1.014 66 R HN 0.643 nan 8.270 nan 0.000 0.503 67 I N 0.191 120.623 120.570 -0.230 0.000 2.488 67 I HA 0.221 4.391 4.170 0.001 0.000 0.299 67 I C -0.823 174.937 176.117 -0.595 0.000 0.984 67 I CA -0.267 60.822 61.300 -0.352 0.000 1.250 67 I CB 1.661 39.453 38.000 -0.347 0.000 1.389 67 I HN -0.133 nan 8.210 nan 0.000 0.488 68 S N 7.281 122.758 115.700 -0.373 0.000 2.614 68 S HA 0.588 5.059 4.470 0.001 0.000 0.275 68 S C -1.065 173.575 174.600 0.067 0.000 1.161 68 S CA -0.617 57.470 58.200 -0.189 0.000 0.969 68 S CB 1.041 64.211 63.200 -0.050 0.000 1.059 68 S HN 0.518 nan 8.310 nan 0.000 0.482 69 I N 4.604 125.384 120.570 0.351 0.000 2.382 69 I HA 0.422 4.593 4.170 0.001 0.000 0.286 69 I C 0.291 176.648 176.117 0.400 0.000 1.002 69 I CA -0.283 61.293 61.300 0.460 0.000 1.135 69 I CB 2.066 40.450 38.000 0.640 0.000 1.288 69 I HN 0.760 nan 8.210 nan 0.000 0.448 70 T N 3.631 118.427 114.554 0.402 0.000 2.888 70 T HA 0.800 5.150 4.350 0.001 0.000 0.288 70 T C -0.534 174.386 174.700 0.367 0.000 1.063 70 T CA -1.017 61.289 62.100 0.342 0.000 1.010 70 T CB 2.242 71.295 68.868 0.308 0.000 1.214 70 T HN 0.681 nan 8.240 nan 0.000 0.533 71 R N -0.023 120.639 120.500 0.271 0.000 2.774 71 R HA 0.665 5.005 4.340 0.001 0.000 0.272 71 R C -2.062 174.348 176.300 0.184 0.000 1.000 71 R CA -0.856 55.341 56.100 0.162 0.000 0.906 71 R CB 1.670 32.021 30.300 0.085 0.000 1.227 71 R HN 0.652 nan 8.270 nan 0.000 0.468 72 D N 1.127 121.602 120.400 0.126 0.000 2.469 72 D HA 0.200 4.841 4.640 0.001 0.000 0.251 72 D C 0.093 176.427 176.300 0.056 0.000 1.173 72 D CA -0.465 53.623 54.000 0.146 0.000 0.882 72 D CB 2.206 43.160 40.800 0.257 0.000 1.129 72 D HN 0.534 nan 8.370 nan 0.000 0.549 73 T N 1.408 115.992 114.554 0.051 0.000 2.746 73 T HA -0.165 4.186 4.350 0.001 0.000 0.267 73 T C 1.964 176.679 174.700 0.026 0.000 1.039 73 T CA 2.026 64.145 62.100 0.032 0.000 1.142 73 T CB -0.028 68.864 68.868 0.040 0.000 0.866 73 T HN 0.574 nan 8.240 nan 0.000 0.444 74 S N 1.744 117.466 115.700 0.036 0.000 2.370 74 S HA -0.119 4.352 4.470 0.001 0.000 0.226 74 S C 1.816 176.431 174.600 0.025 0.000 1.033 74 S CA 1.036 59.254 58.200 0.030 0.000 1.011 74 S CB -0.350 62.871 63.200 0.034 0.000 0.852 74 S HN 0.508 nan 8.310 nan 0.000 0.457 75 K N 1.083 121.503 120.400 0.034 0.000 2.393 75 K HA 0.205 4.525 4.320 0.001 0.000 0.193 75 K C 0.270 176.861 176.600 -0.015 0.000 1.026 75 K CA 0.137 56.440 56.287 0.026 0.000 1.064 75 K CB -0.227 32.315 32.500 0.070 0.000 0.833 75 K HN 0.520 nan 8.250 nan 0.000 0.521 76 N N 2.038 120.718 118.700 -0.033 0.000 2.738 76 N HA -0.199 4.541 4.740 0.001 0.000 0.249 76 N C -1.230 174.184 175.510 -0.159 0.000 1.047 76 N CA 0.348 53.347 53.050 -0.085 0.000 0.707 76 N CB -0.391 38.054 38.487 -0.070 0.000 0.937 76 N HN 0.363 nan 8.380 nan 0.000 0.545 77 Q N 0.069 119.755 119.800 -0.190 0.000 2.544 77 Q HA 0.594 4.934 4.340 0.001 0.000 0.291 77 Q C -1.224 174.515 176.000 -0.434 0.000 1.068 77 Q CA -0.854 54.748 55.803 -0.335 0.000 0.785 77 Q CB 1.624 30.156 28.738 -0.343 0.000 1.481 77 Q HN 0.361 nan 8.270 nan 0.000 0.430 78 Y N -1.908 117.953 120.300 -0.733 0.000 2.562 78 Y HA 0.734 5.284 4.550 0.001 0.000 0.345 78 Y C -1.792 173.811 175.900 -0.495 0.000 1.045 78 Y CA -1.145 56.593 58.100 -0.603 0.000 1.028 78 Y CB 0.997 39.280 38.460 -0.294 0.000 1.297 78 Y HN 0.554 nan 8.280 nan 0.000 0.463 79 Y N 2.152 122.711 120.300 0.431 0.000 2.630 79 Y HA 0.758 5.309 4.550 0.001 0.000 0.337 79 Y C -1.156 174.945 175.900 0.335 0.000 1.051 79 Y CA -1.485 56.819 58.100 0.340 0.000 1.121 79 Y CB 1.931 40.467 38.460 0.127 0.000 1.299 79 Y HN 0.736 nan 8.280 nan 0.000 0.498 80 L N 1.806 123.020 121.223 -0.015 0.000 2.409 80 L HA 0.615 4.956 4.340 0.001 0.000 0.272 80 L C -1.843 174.849 176.870 -0.297 0.000 0.980 80 L CA -0.424 54.136 54.840 -0.467 0.000 0.826 80 L CB 1.546 42.648 42.059 -1.596 0.000 1.268 80 L HN 0.565 nan 8.230 nan 0.000 0.407 81 D N 5.164 125.455 120.400 -0.182 0.000 2.502 81 D HA 0.458 5.099 4.640 0.001 0.000 0.249 81 D C -1.303 174.901 176.300 -0.161 0.000 1.092 81 D CA -0.024 53.882 54.000 -0.156 0.000 0.839 81 D CB 2.662 43.404 40.800 -0.095 0.000 1.264 81 D HN 0.426 nan 8.370 nan 0.000 0.511 82 L N 3.478 124.609 121.223 -0.153 0.000 2.345 82 L HA 0.343 4.683 4.340 0.001 0.000 0.274 82 L C -0.695 176.124 176.870 -0.084 0.000 0.999 82 L CA -0.523 54.253 54.840 -0.108 0.000 0.849 82 L CB 0.778 42.792 42.059 -0.076 0.000 1.220 82 L HN 0.120 nan 8.230 nan 0.000 0.422 83 N N 2.252 120.910 118.700 -0.071 0.000 2.483 83 N HA 0.232 4.972 4.740 0.001 0.000 0.269 83 N C 0.109 175.597 175.510 -0.036 0.000 1.209 83 N CA -0.081 52.936 53.050 -0.055 0.000 0.969 83 N CB 1.096 39.552 38.487 -0.051 0.000 1.173 83 N HN 0.591 nan 8.380 nan 0.000 0.475 84 S N -1.107 114.574 115.700 -0.031 0.000 3.447 84 S HA -0.124 4.347 4.470 0.001 0.000 0.371 84 S C 0.521 175.115 174.600 -0.010 0.000 0.951 84 S CA 0.339 58.528 58.200 -0.020 0.000 1.269 84 S CB -1.795 61.396 63.200 -0.015 0.000 0.919 84 S HN 0.518 nan 8.310 nan 0.000 0.516 85 V N -0.347 119.559 119.914 -0.012 0.000 3.051 85 V HA 0.850 4.970 4.120 0.001 0.000 0.306 85 V C 0.655 176.755 176.094 0.009 0.000 1.083 85 V CA 0.214 62.517 62.300 0.005 0.000 1.104 85 V CB 1.531 33.352 31.823 -0.002 0.000 1.027 85 V HN 0.791 nan 8.190 nan 0.000 0.483 86 T N -1.318 113.251 114.554 0.025 0.000 2.838 86 T HA 0.421 4.771 4.350 0.001 0.000 0.292 86 T C 0.978 175.698 174.700 0.034 0.000 1.113 86 T CA 0.078 62.190 62.100 0.019 0.000 1.008 86 T CB 1.048 69.923 68.868 0.011 0.000 1.259 86 T HN 1.194 nan 8.240 nan 0.000 0.520 87 T N -1.872 112.696 114.554 0.025 0.000 2.918 87 T HA -0.112 4.239 4.350 0.001 0.000 0.271 87 T C 1.411 176.138 174.700 0.045 0.000 1.104 87 T CA 1.579 63.699 62.100 0.034 0.000 1.114 87 T CB -0.567 68.313 68.868 0.019 0.000 0.855 87 T HN 0.676 nan 8.240 nan 0.000 0.518 88 E N 1.527 121.743 120.200 0.027 0.000 2.208 88 E HA -0.069 4.281 4.350 0.001 0.000 0.193 88 E C 1.434 178.087 176.600 0.089 0.000 0.988 88 E CA 0.791 57.188 56.400 -0.006 0.000 0.828 88 E CB -0.256 29.419 29.700 -0.042 0.000 0.763 88 E HN 0.553 nan 8.360 nan 0.000 0.478 89 D N -0.215 120.284 120.400 0.164 0.000 2.328 89 D HA -0.007 4.633 4.640 0.001 0.000 0.226 89 D C -0.265 176.248 176.300 0.355 0.000 1.066 89 D CA 0.282 54.466 54.000 0.307 0.000 0.861 89 D CB 0.167 41.100 40.800 0.223 0.000 0.912 89 D HN 0.016 nan 8.370 nan 0.000 0.521 90 T N 1.579 116.291 114.554 0.264 0.000 2.784 90 T HA 0.429 4.779 4.350 0.001 0.000 0.291 90 T C 0.233 175.116 174.700 0.306 0.000 0.942 90 T CA -0.007 62.233 62.100 0.235 0.000 1.161 90 T CB 0.850 69.807 68.868 0.148 0.000 0.885 90 T HN 0.154 nan 8.240 nan 0.000 0.534 91 A N 3.360 126.360 122.820 0.298 0.000 2.483 91 A HA 0.674 4.995 4.320 0.001 0.000 0.294 91 A C -0.506 177.142 177.584 0.106 0.000 1.077 91 A CA -0.992 51.113 52.037 0.114 0.000 0.633 91 A CB 0.881 19.733 19.000 -0.247 0.000 1.318 91 A HN 0.496 nan 8.150 nan 0.000 0.455 92 T N 1.593 116.087 114.554 -0.100 0.000 2.733 92 T HA 0.563 4.914 4.350 0.001 0.000 0.294 92 T C -1.260 173.211 174.700 -0.382 0.000 0.956 92 T CA 0.439 62.442 62.100 -0.163 0.000 0.987 92 T CB -0.286 68.448 68.868 -0.223 0.000 0.920 92 T HN 0.318 nan 8.240 nan 0.000 0.470 93 Y N 2.598 122.704 120.300 -0.323 0.000 2.323 93 Y HA 0.527 5.078 4.550 0.001 0.000 0.331 93 Y C -0.231 175.562 175.900 -0.179 0.000 1.092 93 Y CA -1.122 56.892 58.100 -0.143 0.000 1.150 93 Y CB 0.782 39.225 38.460 -0.029 0.000 1.200 93 Y HN 0.555 nan 8.280 nan 0.000 0.472 94 Y N 0.880 121.404 120.300 0.374 0.000 2.512 94 Y HA 0.590 5.141 4.550 0.001 0.000 0.348 94 Y C -0.304 175.723 175.900 0.211 0.000 0.990 94 Y CA -1.660 56.639 58.100 0.331 0.000 1.033 94 Y CB 1.426 40.133 38.460 0.412 0.000 1.259 94 Y HN 0.697 nan 8.280 nan 0.000 0.461 95 c N 0.650 119.312 118.600 0.103 0.000 2.411 95 c HA 1.048 5.618 4.570 0.001 0.000 0.330 95 c C -0.152 173.811 174.090 -0.211 0.000 1.224 95 c CA -0.740 55.355 56.329 -0.391 0.000 1.770 95 c CB 0.304 42.210 42.510 -1.007 0.000 2.297 95 c HN 1.104 nan 8.230 nan 0.000 0.507 96 A N 2.760 125.385 122.820 -0.325 0.000 2.604 96 A HA 0.761 5.081 4.320 0.001 0.000 0.295 96 A C -0.588 176.859 177.584 -0.229 0.000 1.067 96 A CA -0.685 51.041 52.037 -0.519 0.000 0.683 96 A CB 0.779 18.710 19.000 -1.781 0.000 1.281 96 A HN 1.175 nan 8.150 nan 0.000 0.407 97 N N -0.176 118.439 118.700 -0.142 0.000 2.399 97 N HA 0.149 4.889 4.740 0.001 0.000 0.250 97 N C 0.714 176.082 175.510 -0.237 0.000 1.272 97 N CA -0.230 52.669 53.050 -0.251 0.000 0.928 97 N CB 0.547 38.805 38.487 -0.381 0.000 1.158 97 N HN 0.790 nan 8.380 nan 0.000 0.463 98 W N 0.950 122.016 121.300 -0.390 0.000 2.321 98 W HA -0.206 4.454 4.660 0.001 0.000 0.306 98 W C 1.250 177.610 176.519 -0.264 0.000 1.217 98 W CA 1.533 58.708 57.345 -0.285 0.000 1.257 98 W CB -0.209 29.050 29.460 -0.334 0.000 1.145 98 W HN 0.617 nan 8.180 nan 0.000 0.509 99 D N -0.869 119.445 120.400 -0.144 0.000 2.219 99 D HA -0.039 4.602 4.640 0.001 0.000 0.205 99 D C 1.977 178.113 176.300 -0.273 0.000 0.970 99 D CA 2.003 55.848 54.000 -0.258 0.000 0.851 99 D CB -0.634 40.056 40.800 -0.184 0.000 0.943 99 D HN 0.352 nan 8.370 nan 0.000 0.488 100 G N 1.244 109.887 108.800 -0.263 0.000 2.143 100 G HA2 -0.244 3.716 3.960 0.001 0.000 0.249 100 G HA3 -0.244 3.716 3.960 0.001 0.000 0.249 100 G C 0.637 175.576 174.900 0.064 0.000 0.981 100 G CA 0.484 45.524 45.100 -0.099 0.000 0.665 100 G HN 0.237 nan 8.290 nan 0.000 0.528 101 D N -0.866 119.395 120.400 -0.231 0.000 2.162 101 D HA 0.069 4.709 4.640 0.001 0.000 0.203 101 D C 0.351 176.525 176.300 -0.210 0.000 0.967 101 D CA 1.064 54.861 54.000 -0.338 0.000 0.840 101 D CB 0.120 40.453 40.800 -0.780 0.000 0.972 101 D HN 0.498 nan 8.370 nan 0.000 0.482 102 Y N -0.763 119.598 120.300 0.101 0.000 2.335 102 Y HA 0.398 4.949 4.550 0.001 0.000 0.338 102 Y C -0.397 175.543 175.900 0.067 0.000 0.977 102 Y CA -1.210 56.974 58.100 0.141 0.000 1.114 102 Y CB 0.676 39.210 38.460 0.123 0.000 1.182 102 Y HN -0.200 nan 8.280 nan 0.000 0.463 103 W N 0.565 121.987 121.300 0.203 0.000 2.962 103 W HA 0.721 5.382 4.660 0.001 0.000 0.341 103 W C 0.370 176.974 176.519 0.142 0.000 1.155 103 W CA -1.149 56.277 57.345 0.136 0.000 1.165 103 W CB 1.703 31.194 29.460 0.052 0.000 1.435 103 W HN 0.718 nan 8.180 nan 0.000 0.546 104 G N 0.083 109.110 108.800 0.379 0.000 2.525 104 G HA2 0.331 4.292 3.960 0.001 0.000 0.287 104 G HA3 0.331 4.292 3.960 0.001 0.000 0.287 104 G C 0.316 175.408 174.900 0.319 0.000 1.350 104 G CA -0.370 44.889 45.100 0.265 0.000 1.039 104 G HN 0.593 nan 8.290 nan 0.000 0.513 105 Q N -1.481 118.455 119.800 0.227 0.000 2.269 105 Q HA 0.392 4.733 4.340 0.001 0.000 0.201 105 Q C 1.038 177.187 176.000 0.249 0.000 0.946 105 Q CA 0.487 56.414 55.803 0.206 0.000 0.877 105 Q CB 0.102 28.913 28.738 0.122 0.000 0.963 105 Q HN 1.410 nan 8.270 nan 0.000 0.472 106 G N -0.127 108.799 108.800 0.209 0.000 2.895 106 G HA2 -0.068 3.893 3.960 0.001 0.000 0.686 106 G HA3 -0.068 3.893 3.960 0.001 0.000 0.686 106 G C -0.848 173.998 174.900 -0.090 0.000 1.108 106 G CA -0.264 44.787 45.100 -0.081 0.000 0.761 106 G HN 0.248 nan 8.290 nan 0.000 0.611 107 T N 1.451 115.932 114.554 -0.121 0.000 2.928 107 T HA 0.554 4.904 4.350 0.001 0.000 0.296 107 T C -0.163 174.523 174.700 -0.023 0.000 1.000 107 T CA -0.466 61.611 62.100 -0.038 0.000 0.989 107 T CB 1.113 69.985 68.868 0.006 0.000 1.005 107 T HN 1.599 nan 8.240 nan 0.000 0.442 108 L N 6.619 127.833 121.223 -0.015 0.000 2.367 108 L HA 0.665 5.005 4.340 0.001 0.000 0.275 108 L C -0.983 175.899 176.870 0.019 0.000 1.129 108 L CA 0.246 55.098 54.840 0.021 0.000 0.839 108 L CB 0.747 42.815 42.059 0.015 0.000 1.133 108 L HN 0.462 nan 8.230 nan 0.000 0.453 109 V N 4.385 124.333 119.914 0.057 0.000 2.409 109 V HA 0.382 4.503 4.120 0.001 0.000 0.290 109 V C -0.043 176.075 176.094 0.040 0.000 1.017 109 V CA -0.553 61.734 62.300 -0.021 0.000 0.841 109 V CB 1.442 33.136 31.823 -0.216 0.000 1.003 109 V HN 0.844 nan 8.190 nan 0.000 0.426 110 T N 4.425 118.990 114.554 0.018 0.000 2.744 110 T HA 0.444 4.795 4.350 0.001 0.000 0.291 110 T C -0.012 174.699 174.700 0.018 0.000 0.957 110 T CA -0.285 61.836 62.100 0.035 0.000 1.002 110 T CB 1.469 70.353 68.868 0.027 0.000 0.919 110 T HN 0.342 nan 8.240 nan 0.000 0.468 111 V N 3.836 123.770 119.914 0.034 0.000 2.368 111 V HA 0.563 4.683 4.120 0.001 0.000 0.266 111 V C 0.322 176.426 176.094 0.016 0.000 1.045 111 V CA -0.260 62.051 62.300 0.018 0.000 0.899 111 V CB 0.945 32.787 31.823 0.033 0.000 1.006 111 V HN 0.910 nan 8.190 nan 0.000 0.470 112 S N 3.367 119.070 115.700 0.004 0.000 2.546 112 S HA 0.705 5.175 4.470 0.001 0.000 0.274 112 S C 0.813 175.412 174.600 -0.002 0.000 1.121 112 S CA 0.170 58.372 58.200 0.004 0.000 0.887 112 S CB 2.122 65.325 63.200 0.005 0.000 1.094 112 S HN 0.832 nan 8.310 nan 0.000 0.474 113 A N 3.283 126.102 122.820 -0.001 0.000 1.929 113 A HA 0.492 4.812 4.320 0.001 0.000 0.216 113 A C 1.427 179.008 177.584 -0.005 0.000 1.176 113 A CA 1.241 53.275 52.037 -0.004 0.000 0.628 113 A CB -1.229 17.770 19.000 -0.003 0.000 0.816 113 A HN 1.315 nan 8.150 nan 0.000 0.444 114 A N 0.000 122.818 122.820 -0.003 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 114 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486