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 3due_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX ADDDKPIQVN QLPQTAQTFI KTHFPDNKVA DATA SEQUENCE XAKXETDWFD KSYDVIFTNG DKLEFDKKGI WTEVNCKYSA VPVAVVPDAI DATA SEQUENCE KKYVATNYPD AKXLKIERDK HDYEVKLSNG WEIKFDXQFN VIDIDN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.850 174.900 -0.083 0.000 0.946 0 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 21 D N 0.865 121.243 120.400 -0.037 0.000 3.068 21 D HA -0.133 4.507 4.640 -0.001 0.000 0.218 21 D C 0.288 176.567 176.300 -0.035 0.000 1.145 21 D CA 1.935 55.916 54.000 -0.032 0.000 0.896 21 D CB -0.502 40.280 40.800 -0.029 0.000 1.105 21 D HN 0.542 nan 8.370 nan 0.000 0.423 22 D N 0.334 120.709 120.400 -0.042 0.000 2.340 22 D HA 0.033 4.672 4.640 -0.001 0.000 0.217 22 D C 0.294 176.572 176.300 -0.036 0.000 1.081 22 D CA 0.101 54.075 54.000 -0.042 0.000 0.842 22 D CB -0.097 40.670 40.800 -0.055 0.000 0.934 22 D HN 0.603 nan 8.370 nan 0.000 0.511 23 D N 0.695 121.075 120.400 -0.032 0.000 2.368 23 D HA 0.075 4.715 4.640 -0.001 0.000 0.240 23 D C 0.137 176.425 176.300 -0.019 0.000 1.169 23 D CA 0.211 54.193 54.000 -0.029 0.000 0.906 23 D CB 1.509 42.295 40.800 -0.024 0.000 1.187 23 D HN -0.125 nan 8.370 nan 0.000 0.435 24 K N 0.741 121.133 120.400 -0.014 0.000 2.468 24 K HA 0.366 4.686 4.320 -0.001 0.000 0.252 24 K C -2.589 174.018 176.600 0.012 0.000 0.932 24 K CA -1.737 54.549 56.287 -0.001 0.000 0.794 24 K CB 2.596 35.096 32.500 -0.000 0.000 1.241 24 K HN 0.371 nan 8.250 nan 0.000 0.428 25 P HA 0.241 nan 4.420 nan 0.000 0.275 25 P C -0.573 176.748 177.300 0.035 0.000 1.228 25 P CA -0.260 62.854 63.100 0.023 0.000 0.786 25 P CB 0.555 32.264 31.700 0.015 0.000 0.927 26 I N -1.972 118.626 120.570 0.047 0.000 3.074 26 I HA 0.478 4.648 4.170 -0.001 0.000 0.310 26 I C -0.699 175.443 176.117 0.042 0.000 1.153 26 I CA -1.337 59.996 61.300 0.054 0.000 0.993 26 I CB 2.155 40.212 38.000 0.096 0.000 1.237 26 I HN 0.080 nan 8.210 nan 0.000 0.443 27 Q N 1.700 121.520 119.800 0.033 0.000 2.221 27 Q HA 0.340 4.680 4.340 -0.001 0.000 0.242 27 Q C 1.019 177.029 176.000 0.018 0.000 0.940 27 Q CA -0.623 55.194 55.803 0.024 0.000 0.896 27 Q CB 2.539 31.287 28.738 0.018 0.000 1.226 27 Q HN 0.721 nan 8.270 nan 0.000 0.463 28 V N 1.806 121.731 119.914 0.018 0.000 2.332 28 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 28 V C 1.744 177.825 176.094 -0.022 0.000 1.055 28 V CA 2.296 64.600 62.300 0.007 0.000 1.038 28 V CB -0.718 31.127 31.823 0.036 0.000 0.651 28 V HN 0.761 nan 8.190 nan 0.000 0.450 29 N N 0.429 119.121 118.700 -0.012 0.000 2.609 29 N HA -0.183 4.557 4.740 -0.001 0.000 0.190 29 N C 1.456 176.941 175.510 -0.041 0.000 1.157 29 N CA 1.002 54.036 53.050 -0.025 0.000 0.918 29 N CB -0.475 38.006 38.487 -0.011 0.000 0.978 29 N HN 0.617 nan 8.380 nan 0.000 0.448 30 Q N -0.336 119.441 119.800 -0.038 0.000 2.360 30 Q HA 0.269 4.609 4.340 -0.001 0.000 0.202 30 Q C -0.047 175.876 176.000 -0.129 0.000 0.915 30 Q CA -0.158 55.621 55.803 -0.040 0.000 0.943 30 Q CB 0.459 29.206 28.738 0.015 0.000 1.064 30 Q HN 0.396 nan 8.270 nan 0.000 0.511 31 L N 1.919 123.017 121.223 -0.209 0.000 2.436 31 L HA 0.219 4.559 4.340 -0.001 0.000 0.265 31 L C -2.079 174.540 176.870 -0.419 0.000 1.168 31 L CA -2.103 52.460 54.840 -0.462 0.000 0.815 31 L CB 0.040 41.863 42.059 -0.392 0.000 1.109 31 L HN -0.147 nan 8.230 nan 0.000 0.462 32 P HA -0.072 nan 4.420 nan 0.000 0.266 32 P C 0.145 177.301 177.300 -0.240 0.000 1.193 32 P CA -0.010 62.898 63.100 -0.320 0.000 0.770 32 P CB 0.467 31.988 31.700 -0.298 0.000 0.836 33 Q N 1.695 121.412 119.800 -0.138 0.000 2.096 33 Q HA -0.251 4.089 4.340 -0.001 0.000 0.208 33 Q C 1.271 177.230 176.000 -0.068 0.000 0.993 33 Q CA 2.630 58.382 55.803 -0.085 0.000 0.862 33 Q CB -0.516 28.195 28.738 -0.046 0.000 0.915 33 Q HN 0.439 nan 8.270 nan 0.000 0.416 34 T N 0.507 115.023 114.554 -0.062 0.000 2.788 34 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 34 T C 1.757 176.454 174.700 -0.006 0.000 1.044 34 T CA 1.306 63.408 62.100 0.003 0.000 1.139 34 T CB -0.378 68.505 68.868 0.025 0.000 0.867 34 T HN 0.507 nan 8.240 nan 0.000 0.454 35 A N 1.370 124.036 122.820 -0.256 0.000 1.930 35 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 35 A C 2.296 179.743 177.584 -0.228 0.000 1.175 35 A CA 1.359 53.021 52.037 -0.626 0.000 0.627 35 A CB -0.575 17.546 19.000 -1.465 0.000 0.815 35 A HN 0.547 nan 8.150 nan 0.000 0.443 36 Q N -0.932 118.780 119.800 -0.147 0.000 2.084 36 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 36 Q C 2.134 178.184 176.000 0.083 0.000 0.978 36 Q CA 1.886 57.680 55.803 -0.015 0.000 0.844 36 Q CB -0.425 28.291 28.738 -0.037 0.000 0.898 36 Q HN 0.640 nan 8.270 nan 0.000 0.426 37 T N 0.848 115.453 114.554 0.085 0.000 2.821 37 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 37 T C 1.345 176.152 174.700 0.179 0.000 1.046 37 T CA 0.966 63.128 62.100 0.103 0.000 1.139 37 T CB -0.347 68.574 68.868 0.089 0.000 0.871 37 T HN 0.259 nan 8.240 nan 0.000 0.454 38 F N 1.616 121.663 119.950 0.163 0.000 2.095 38 F HA -0.078 4.448 4.527 -0.001 0.000 0.298 38 F C 1.931 177.964 175.800 0.389 0.000 1.104 38 F CA 1.157 59.358 58.000 0.334 0.000 1.232 38 F CB -0.350 38.965 39.000 0.526 0.000 0.987 38 F HN 0.089 nan 8.300 nan 0.000 0.475 39 I N -0.174 120.724 120.570 0.546 0.000 2.226 39 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 39 I C 2.411 178.674 176.117 0.243 0.000 1.100 39 I CA 1.379 62.991 61.300 0.520 0.000 1.374 39 I CB -0.641 37.662 38.000 0.504 0.000 1.057 39 I HN -0.090 nan 8.210 nan 0.000 0.413 40 K N -0.122 120.353 120.400 0.125 0.000 2.148 40 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 40 K C 2.132 178.679 176.600 -0.089 0.000 1.050 40 K CA 1.601 57.903 56.287 0.025 0.000 0.942 40 K CB -0.863 31.648 32.500 0.018 0.000 0.724 40 K HN 0.487 nan 8.250 nan 0.000 0.446 41 T N -0.087 114.349 114.554 -0.196 0.000 2.770 41 T HA -0.061 4.288 4.350 -0.001 0.000 0.263 41 T C 1.494 175.829 174.700 -0.608 0.000 1.039 41 T CA 1.200 63.035 62.100 -0.442 0.000 1.142 41 T CB -0.206 68.280 68.868 -0.637 0.000 0.868 41 T HN 0.457 nan 8.240 nan 0.000 0.435 42 H N -1.320 117.514 119.070 -0.394 0.000 2.654 42 H HA 0.283 4.838 4.556 -0.001 0.000 0.264 42 H C -0.092 174.606 175.328 -1.049 0.000 0.954 42 H CA 0.283 55.886 56.048 -0.742 0.000 1.199 42 H CB 0.436 29.579 29.762 -1.032 0.000 1.446 42 H HN 0.349 nan 8.280 nan 0.000 0.516 43 F N 1.201 121.079 119.950 -0.120 0.000 2.619 43 F HA 0.265 4.792 4.527 -0.001 0.000 0.382 43 F C -1.747 173.926 175.800 -0.211 0.000 1.466 43 F CA -1.648 56.217 58.000 -0.225 0.000 1.137 43 F CB 1.184 39.969 39.000 -0.359 0.000 1.205 43 F HN -0.052 nan 8.300 nan 0.000 0.525 44 P HA -0.131 nan 4.420 nan 0.000 0.218 44 P C 0.527 177.800 177.300 -0.045 0.000 1.149 44 P CA 1.561 64.634 63.100 -0.046 0.000 0.817 44 P CB 0.434 32.089 31.700 -0.074 0.000 0.785 45 D N -0.967 119.390 120.400 -0.072 0.000 2.349 45 D HA 0.065 4.704 4.640 -0.001 0.000 0.214 45 D C 0.163 176.415 176.300 -0.079 0.000 1.063 45 D CA 0.081 54.045 54.000 -0.060 0.000 0.847 45 D CB -0.211 40.556 40.800 -0.054 0.000 0.933 45 D HN 0.216 nan 8.370 nan 0.000 0.513 46 N N 0.309 118.912 118.700 -0.163 0.000 2.513 46 N HA 0.069 4.809 4.740 -0.001 0.000 0.274 46 N C -0.271 175.201 175.510 -0.064 0.000 1.189 46 N CA -0.022 52.877 53.050 -0.253 0.000 0.975 46 N CB 0.917 38.861 38.487 -0.906 0.000 1.157 46 N HN -0.308 nan 8.380 nan 0.000 0.465 47 K N 0.397 120.835 120.400 0.063 0.000 2.206 47 K HA 0.378 4.698 4.320 -0.001 0.000 0.264 47 K C -0.533 176.249 176.600 0.302 0.000 0.967 47 K CA -0.844 55.532 56.287 0.147 0.000 0.844 47 K CB 1.441 33.993 32.500 0.087 0.000 1.099 47 K HN 0.307 nan 8.250 nan 0.000 0.441 48 V N 2.739 122.829 119.914 0.292 0.000 2.521 48 V HA 0.323 4.442 4.120 -0.001 0.000 0.286 48 V C 0.889 177.047 176.094 0.106 0.000 1.034 48 V CA -0.095 62.336 62.300 0.219 0.000 1.045 48 V CB 0.601 32.505 31.823 0.135 0.000 0.974 48 V HN 1.015 nan 8.190 nan 0.000 0.480 55 T N -1.412 113.103 114.554 -0.066 0.000 2.893 55 T HA 0.680 5.030 4.350 -0.001 0.000 0.291 55 T C -1.025 173.667 174.700 -0.014 0.000 1.028 55 T CA -0.783 61.297 62.100 -0.033 0.000 0.995 55 T CB 2.191 71.048 68.868 -0.018 0.000 1.051 55 T HN 0.260 nan 8.240 nan 0.000 0.470 56 D N 1.340 121.765 120.400 0.042 0.000 2.386 56 D HA 0.352 4.991 4.640 -0.001 0.000 0.247 56 D C -0.162 176.270 176.300 0.220 0.000 1.336 56 D CA -0.196 53.854 54.000 0.083 0.000 0.976 56 D CB 0.342 41.211 40.800 0.115 0.000 1.257 56 D HN 0.772 nan 8.370 nan 0.000 0.570 57 W N 2.067 123.368 121.300 0.002 0.000 2.152 57 W HA -0.387 4.271 4.660 -0.003 0.000 0.285 57 W C 0.925 177.519 176.519 0.126 0.000 1.275 57 W CA 0.567 57.890 57.345 -0.036 0.000 1.220 57 W CB -1.274 28.127 29.460 -0.098 0.000 0.889 57 W HN 0.408 nan 8.180 nan 0.000 0.529 58 F N 1.185 121.293 119.950 0.263 0.000 2.660 58 F HA 0.212 4.739 4.527 -0.000 0.000 0.302 58 F C 0.645 176.492 175.800 0.078 0.000 1.103 58 F CA -0.032 58.042 58.000 0.124 0.000 1.340 58 F CB -0.886 38.176 39.000 0.104 0.000 1.048 58 F HN -0.234 nan 8.300 nan 0.000 0.551 59 D N 1.054 121.607 120.400 0.255 0.000 2.232 59 D HA 0.204 4.843 4.640 -0.001 0.000 0.242 59 D C 0.107 176.445 176.300 0.063 0.000 1.093 59 D CA -0.026 54.056 54.000 0.137 0.000 0.845 59 D CB 1.422 42.292 40.800 0.117 0.000 1.124 59 D HN 0.085 nan 8.370 nan 0.000 0.467 60 K N 0.676 121.081 120.400 0.008 0.000 2.123 60 K HA 0.562 4.882 4.320 -0.001 0.000 0.259 60 K C -0.061 176.450 176.600 -0.148 0.000 0.960 60 K CA -0.709 55.511 56.287 -0.111 0.000 0.872 60 K CB 1.550 33.950 32.500 -0.167 0.000 1.079 60 K HN 0.438 nan 8.250 nan 0.000 0.440 61 S N 0.747 116.280 115.700 -0.278 0.000 2.618 61 S HA 0.569 5.039 4.470 -0.001 0.000 0.277 61 S C -1.462 172.889 174.600 -0.415 0.000 1.138 61 S CA -0.935 57.150 58.200 -0.192 0.000 0.844 61 S CB 0.700 63.882 63.200 -0.030 0.000 1.127 61 S HN 0.456 nan 8.310 nan 0.000 0.474 62 Y N -0.124 120.256 120.300 0.132 0.000 2.462 62 Y HA 0.609 5.159 4.550 -0.000 0.000 0.346 62 Y C -0.799 175.204 175.900 0.173 0.000 0.976 62 Y CA -0.618 57.572 58.100 0.150 0.000 1.044 62 Y CB 2.084 40.654 38.460 0.182 0.000 1.230 62 Y HN 0.730 nan 8.280 nan 0.000 0.455 63 D N 1.399 121.937 120.400 0.231 0.000 2.646 63 D HA 0.683 5.322 4.640 -0.001 0.000 0.245 63 D C -1.440 174.905 176.300 0.076 0.000 1.099 63 D CA -0.463 53.603 54.000 0.109 0.000 0.849 63 D CB 2.477 43.295 40.800 0.029 0.000 1.448 63 D HN 0.164 nan 8.370 nan 0.000 0.489 64 V N 2.810 122.712 119.914 -0.019 0.000 2.577 64 V HA 0.490 4.610 4.120 -0.001 0.000 0.303 64 V C -0.548 175.328 176.094 -0.363 0.000 1.042 64 V CA -0.649 61.555 62.300 -0.161 0.000 0.872 64 V CB 1.629 33.359 31.823 -0.155 0.000 0.998 64 V HN 0.493 nan 8.190 nan 0.000 0.423 65 I N 4.468 124.840 120.570 -0.330 0.000 2.465 65 I HA 0.523 4.693 4.170 -0.001 0.000 0.291 65 I C -0.722 175.204 176.117 -0.319 0.000 1.014 65 I CA -0.368 60.746 61.300 -0.310 0.000 1.093 65 I CB 1.779 39.709 38.000 -0.118 0.000 1.267 65 I HN 0.381 nan 8.210 nan 0.000 0.431 66 F N 1.990 121.919 119.950 -0.035 0.000 2.368 66 F HA 0.195 4.722 4.527 -0.000 0.000 0.315 66 F C 2.022 177.798 175.800 -0.039 0.000 1.145 66 F CA -0.609 57.374 58.000 -0.028 0.000 1.095 66 F CB 0.624 39.605 39.000 -0.031 0.000 1.286 66 F HN 0.569 nan 8.300 nan 0.000 0.530 67 T N -2.540 112.128 114.554 0.191 0.000 2.929 67 T HA -0.185 4.164 4.350 -0.001 0.000 0.271 67 T C 1.215 175.916 174.700 0.001 0.000 1.085 67 T CA 1.298 63.437 62.100 0.064 0.000 1.125 67 T CB -0.583 68.316 68.868 0.053 0.000 0.874 67 T HN 0.607 nan 8.240 nan 0.000 0.494 68 N N 1.462 120.177 118.700 0.025 0.000 2.398 68 N HA 0.186 4.925 4.740 -0.001 0.000 0.188 68 N C 1.581 176.942 175.510 -0.249 0.000 1.122 68 N CA 0.840 53.851 53.050 -0.064 0.000 0.866 68 N CB -0.368 38.127 38.487 0.014 0.000 0.970 68 N HN 0.659 nan 8.380 nan 0.000 0.462 69 G N -0.333 108.359 108.800 -0.179 0.000 2.213 69 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.236 69 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.236 69 G C -0.589 174.406 174.900 0.157 0.000 0.991 69 G CA 0.102 45.026 45.100 -0.293 0.000 0.629 69 G HN 0.450 nan 8.290 nan 0.000 0.517 70 D N 0.908 121.467 120.400 0.265 0.000 2.382 70 D HA 0.505 5.144 4.640 -0.001 0.000 0.245 70 D C 0.439 176.810 176.300 0.118 0.000 1.120 70 D CA 0.580 54.761 54.000 0.302 0.000 0.890 70 D CB 1.363 42.364 40.800 0.334 0.000 1.201 70 D HN 0.587 nan 8.370 nan 0.000 0.433 71 K N 2.065 122.471 120.400 0.009 0.000 2.422 71 K HA 0.551 4.870 4.320 -0.001 0.000 0.251 71 K C -1.522 174.968 176.600 -0.185 0.000 0.933 71 K CA -0.688 55.517 56.287 -0.136 0.000 0.798 71 K CB 1.113 33.581 32.500 -0.054 0.000 1.238 71 K HN 0.321 nan 8.250 nan 0.000 0.428 72 L N 2.474 123.528 121.223 -0.282 0.000 2.362 72 L HA 0.535 4.875 4.340 -0.001 0.000 0.271 72 L C -0.605 176.061 176.870 -0.341 0.000 1.002 72 L CA -0.859 53.769 54.840 -0.355 0.000 0.818 72 L CB 2.046 43.857 42.059 -0.412 0.000 1.298 72 L HN 0.759 nan 8.230 nan 0.000 0.420 73 E N 1.733 121.691 120.200 -0.403 0.000 2.266 73 E HA 0.637 4.986 4.350 -0.001 0.000 0.268 73 E C -1.868 174.491 176.600 -0.403 0.000 0.879 73 E CA -0.540 55.717 56.400 -0.238 0.000 0.762 73 E CB 2.010 31.666 29.700 -0.072 0.000 1.199 73 E HN 0.336 nan 8.360 nan 0.000 0.422 74 F N 1.652 121.676 119.950 0.123 0.000 2.588 74 F HA 0.250 4.776 4.527 -0.001 0.000 0.314 74 F C 0.362 176.253 175.800 0.151 0.000 1.069 74 F CA -0.880 57.197 58.000 0.128 0.000 0.931 74 F CB 1.258 40.340 39.000 0.138 0.000 1.260 74 F HN 0.447 nan 8.300 nan 0.000 0.465 75 D N 0.406 120.984 120.400 0.297 0.000 2.440 75 D HA 0.121 4.760 4.640 -0.001 0.000 0.269 75 D C 0.896 177.361 176.300 0.275 0.000 1.249 75 D CA -0.536 53.580 54.000 0.192 0.000 1.055 75 D CB 0.358 41.207 40.800 0.083 0.000 1.104 75 D HN 0.666 nan 8.370 nan 0.000 0.561 76 K N -0.623 119.888 120.400 0.185 0.000 2.360 76 K HA -0.132 4.187 4.320 -0.001 0.000 0.201 76 K C 0.979 177.713 176.600 0.222 0.000 1.046 76 K CA 0.985 57.408 56.287 0.227 0.000 0.945 76 K CB -0.185 32.384 32.500 0.115 0.000 0.750 76 K HN 0.251 nan 8.250 nan 0.000 0.464 77 K N 0.074 120.557 120.400 0.137 0.000 2.372 77 K HA 0.116 4.435 4.320 -0.001 0.000 0.200 77 K C 0.371 176.989 176.600 0.029 0.000 1.022 77 K CA 0.364 56.690 56.287 0.066 0.000 1.125 77 K CB 0.897 33.420 32.500 0.039 0.000 0.855 77 K HN 0.436 nan 8.250 nan 0.000 0.524 78 G N 2.013 110.850 108.800 0.061 0.000 2.147 78 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.244 78 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.244 78 G C -0.007 174.960 174.900 0.111 0.000 1.005 78 G CA -0.286 44.782 45.100 -0.053 0.000 0.713 78 G HN 0.161 nan 8.290 nan 0.000 0.515 79 I N 1.524 122.193 120.570 0.165 0.000 2.331 79 I HA 0.282 4.452 4.170 -0.001 0.000 0.292 79 I C 1.315 177.510 176.117 0.129 0.000 0.998 79 I CA -1.860 59.500 61.300 0.101 0.000 1.267 79 I CB 0.309 38.285 38.000 -0.041 0.000 1.386 79 I HN 0.375 nan 8.210 nan 0.000 0.476 80 W N 6.365 127.667 121.300 0.004 0.000 2.223 80 W HA 0.194 4.854 4.660 -0.001 0.000 0.334 80 W C 0.073 176.504 176.519 -0.146 0.000 1.334 80 W CA -0.270 56.914 57.345 -0.269 0.000 1.246 80 W CB -0.066 29.010 29.460 -0.641 0.000 1.184 80 W HN 0.738 nan 8.180 nan 0.000 0.563 81 T N -1.463 113.152 114.554 0.102 0.000 2.959 81 T HA 0.172 4.522 4.350 -0.001 0.000 0.254 81 T C -0.024 174.826 174.700 0.249 0.000 1.003 81 T CA 0.085 62.229 62.100 0.073 0.000 0.950 81 T CB 0.549 69.421 68.868 0.006 0.000 1.090 81 T HN 0.597 nan 8.240 nan 0.000 0.503 82 E N 0.506 120.845 120.200 0.233 0.000 2.304 82 E HA 0.530 4.879 4.350 -0.001 0.000 0.277 82 E C -2.092 174.495 176.600 -0.022 0.000 0.898 82 E CA -0.769 55.714 56.400 0.139 0.000 0.764 82 E CB 2.625 32.348 29.700 0.038 0.000 1.216 82 E HN 0.052 nan 8.360 nan 0.000 0.419 83 V N 4.715 124.589 119.914 -0.066 0.000 2.340 83 V HA 0.290 4.409 4.120 -0.001 0.000 0.277 83 V C -0.444 175.632 176.094 -0.030 0.000 1.017 83 V CA -0.915 61.310 62.300 -0.125 0.000 0.820 83 V CB 1.140 32.797 31.823 -0.276 0.000 1.028 83 V HN 0.550 nan 8.190 nan 0.000 0.436 84 N N 3.488 122.181 118.700 -0.012 0.000 2.699 84 N HA 0.218 4.957 4.740 -0.001 0.000 0.232 84 N C -0.262 175.279 175.510 0.053 0.000 1.027 84 N CA -0.285 52.774 53.050 0.014 0.000 0.920 84 N CB 1.161 39.651 38.487 0.004 0.000 1.148 84 N HN 0.596 nan 8.380 nan 0.000 0.509 85 C N 4.310 123.652 119.300 0.070 0.000 2.339 85 C HA 0.160 4.619 4.460 -0.001 0.000 0.361 85 C C 1.834 176.851 174.990 0.046 0.000 1.378 85 C CA -0.673 58.418 59.018 0.122 0.000 1.763 85 C CB -1.348 26.499 27.740 0.177 0.000 2.632 85 C HN 0.671 nan 8.230 nan 0.000 0.576 86 K N -0.506 119.851 120.400 -0.071 0.000 2.442 86 K HA -0.127 4.193 4.320 -0.001 0.000 0.198 86 K C 0.505 176.899 176.600 -0.343 0.000 1.044 86 K CA 1.633 57.770 56.287 -0.250 0.000 0.948 86 K CB -0.237 32.026 32.500 -0.396 0.000 0.762 86 K HN 0.568 nan 8.250 nan 0.000 0.472 87 Y N 0.907 121.237 120.300 0.050 0.000 2.458 87 Y HA 0.125 4.674 4.550 -0.001 0.000 0.256 87 Y C 1.560 177.490 175.900 0.051 0.000 1.159 87 Y CA 0.107 58.236 58.100 0.048 0.000 1.261 87 Y CB 0.675 39.166 38.460 0.052 0.000 1.119 87 Y HN 0.352 nan 8.280 nan 0.000 0.524 88 S N -0.815 114.978 115.700 0.155 0.000 4.055 88 S HA 0.858 5.328 4.470 -0.001 0.000 0.180 88 S C -0.246 174.397 174.600 0.072 0.000 1.191 88 S CA 0.001 58.270 58.200 0.114 0.000 1.195 88 S CB 0.715 63.995 63.200 0.132 0.000 1.932 88 S HN 0.071 nan 8.310 nan 0.000 0.781 89 A N 0.255 123.120 122.820 0.075 0.000 2.608 89 A HA 0.679 4.999 4.320 -0.001 0.000 0.292 89 A C -1.168 176.451 177.584 0.057 0.000 1.066 89 A CA -0.491 51.574 52.037 0.048 0.000 0.676 89 A CB 1.110 20.125 19.000 0.024 0.000 1.277 89 A HN 1.008 nan 8.150 nan 0.000 0.413 90 V N 2.535 122.470 119.914 0.036 0.000 2.529 90 V HA 0.223 4.342 4.120 -0.001 0.000 0.292 90 V C -1.964 174.097 176.094 -0.055 0.000 1.028 90 V CA -0.498 61.810 62.300 0.014 0.000 1.074 90 V CB 0.395 32.206 31.823 -0.020 0.000 0.958 90 V HN 0.735 nan 8.190 nan 0.000 0.481 91 P HA 0.026 nan 4.420 nan 0.000 0.264 91 P C 0.949 178.147 177.300 -0.170 0.000 1.193 91 P CA -0.039 62.940 63.100 -0.200 0.000 0.763 91 P CB 0.622 32.097 31.700 -0.375 0.000 0.810 92 V N 1.668 121.517 119.914 -0.109 0.000 2.594 92 V HA -0.229 3.891 4.120 -0.001 0.000 0.253 92 V C 1.850 177.895 176.094 -0.083 0.000 1.069 92 V CA 1.903 64.155 62.300 -0.080 0.000 1.082 92 V CB -1.878 29.915 31.823 -0.050 0.000 0.680 92 V HN 0.506 nan 8.190 nan 0.000 0.469 93 A N 0.008 122.776 122.820 -0.088 0.000 2.121 93 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 93 A C 2.234 179.765 177.584 -0.088 0.000 1.154 93 A CA 1.652 53.670 52.037 -0.031 0.000 0.679 93 A CB -0.613 18.437 19.000 0.084 0.000 0.795 93 A HN 0.489 nan 8.150 nan 0.000 0.458 94 V N -0.312 119.439 119.914 -0.272 0.000 2.871 94 V HA -0.057 4.063 4.120 -0.001 0.000 0.256 94 V C 0.856 176.971 176.094 0.034 0.000 1.082 94 V CA 0.744 62.906 62.300 -0.230 0.000 1.105 94 V CB -0.173 31.376 31.823 -0.457 0.000 0.713 94 V HN 0.274 nan 8.190 nan 0.000 0.473 95 V N 2.087 121.992 119.914 -0.015 0.000 2.461 95 V HA 0.265 4.384 4.120 -0.001 0.000 0.275 95 V C -2.183 173.903 176.094 -0.013 0.000 1.047 95 V CA -1.886 60.421 62.300 0.011 0.000 0.955 95 V CB 0.845 32.639 31.823 -0.049 0.000 0.988 95 V HN 0.294 nan 8.190 nan 0.000 0.471 96 P HA 0.058 nan 4.420 nan 0.000 0.264 96 P C 0.280 177.402 177.300 -0.296 0.000 1.183 96 P CA 0.095 63.107 63.100 -0.147 0.000 0.763 96 P CB 0.560 32.133 31.700 -0.212 0.000 0.807 97 D N 2.678 122.932 120.400 -0.243 0.000 2.133 97 D HA -0.210 4.429 4.640 -0.001 0.000 0.195 97 D C 1.985 178.078 176.300 -0.345 0.000 0.997 97 D CA 2.093 55.954 54.000 -0.231 0.000 0.840 97 D CB -0.509 40.201 40.800 -0.151 0.000 0.947 97 D HN 0.396 nan 8.370 nan 0.000 0.452 98 A N 0.150 122.598 122.820 -0.621 0.000 1.940 98 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 98 A C 2.336 179.587 177.584 -0.556 0.000 1.176 98 A CA 1.091 52.716 52.037 -0.688 0.000 0.631 98 A CB -0.648 17.561 19.000 -1.319 0.000 0.814 98 A HN 0.256 nan 8.150 nan 0.000 0.446 99 I N -0.857 119.270 120.570 -0.738 0.000 2.233 99 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 99 I C 2.454 178.464 176.117 -0.180 0.000 1.093 99 I CA 1.284 62.222 61.300 -0.604 0.000 1.380 99 I CB -0.320 37.222 38.000 -0.762 0.000 1.067 99 I HN 0.273 nan 8.210 nan 0.000 0.413 100 K N 1.260 121.556 120.400 -0.173 0.000 2.044 100 K HA -0.268 4.051 4.320 -0.001 0.000 0.210 100 K C 2.532 179.122 176.600 -0.017 0.000 1.049 100 K CA 2.315 58.564 56.287 -0.063 0.000 0.927 100 K CB -0.412 32.041 32.500 -0.078 0.000 0.713 100 K HN 0.322 nan 8.250 nan 0.000 0.443 101 K N 0.853 121.225 120.400 -0.047 0.000 2.057 101 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 101 K C 1.877 178.501 176.600 0.039 0.000 1.049 101 K CA 1.798 58.074 56.287 -0.018 0.000 0.931 101 K CB -1.244 31.230 32.500 -0.043 0.000 0.714 101 K HN 0.333 nan 8.250 nan 0.000 0.440 102 Y N 0.756 121.051 120.300 -0.009 0.000 2.163 102 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 102 Y C 2.337 178.305 175.900 0.113 0.000 1.136 102 Y CA 1.639 59.788 58.100 0.081 0.000 1.147 102 Y CB -0.138 38.462 38.460 0.234 0.000 0.987 102 Y HN -0.012 nan 8.280 nan 0.000 0.509 103 V N 0.381 120.491 119.914 0.326 0.000 2.343 103 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 103 V C 2.648 178.814 176.094 0.120 0.000 1.051 103 V CA 1.787 64.278 62.300 0.317 0.000 1.036 103 V CB -1.527 30.473 31.823 0.294 0.000 0.654 103 V HN 0.567 nan 8.190 nan 0.000 0.451 104 A N -0.228 122.620 122.820 0.046 0.000 1.902 104 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 104 A C 2.404 179.943 177.584 -0.074 0.000 1.181 104 A CA 2.597 54.630 52.037 -0.005 0.000 0.623 104 A CB -0.974 18.018 19.000 -0.014 0.000 0.818 104 A HN 0.515 nan 8.150 nan 0.000 0.443 105 T N 0.583 115.056 114.554 -0.135 0.000 2.701 105 T HA -0.107 4.243 4.350 -0.001 0.000 0.263 105 T C 1.752 176.263 174.700 -0.314 0.000 1.040 105 T CA 1.455 63.431 62.100 -0.206 0.000 1.147 105 T CB -0.343 68.383 68.868 -0.237 0.000 0.865 105 T HN 0.526 nan 8.240 nan 0.000 0.426 106 N N 0.157 118.561 118.700 -0.494 0.000 2.376 106 N HA 0.008 4.747 4.740 -0.001 0.000 0.177 106 N C -0.430 174.473 175.510 -1.013 0.000 1.024 106 N CA 0.761 53.318 53.050 -0.821 0.000 0.893 106 N CB 0.273 38.063 38.487 -1.160 0.000 0.980 106 N HN 0.454 nan 8.380 nan 0.000 0.439 107 Y N -0.596 119.621 120.300 -0.140 0.000 2.497 107 Y HA 0.351 4.901 4.550 -0.001 0.000 0.333 107 Y C -1.936 173.941 175.900 -0.038 0.000 1.046 107 Y CA -1.743 56.310 58.100 -0.078 0.000 1.160 107 Y CB 1.285 39.724 38.460 -0.036 0.000 1.123 107 Y HN -0.065 nan 8.280 nan 0.000 0.638 108 P HA -0.125 nan 4.420 nan 0.000 0.219 108 P C 0.684 178.006 177.300 0.037 0.000 1.146 108 P CA 1.666 64.773 63.100 0.012 0.000 0.808 108 P CB 0.507 32.193 31.700 -0.024 0.000 0.779 109 D N -1.581 118.852 120.400 0.056 0.000 2.379 109 D HA 0.173 4.812 4.640 -0.001 0.000 0.208 109 D C 0.861 177.201 176.300 0.067 0.000 1.065 109 D CA 0.075 54.106 54.000 0.052 0.000 0.848 109 D CB 0.142 40.969 40.800 0.044 0.000 0.949 109 D HN 0.077 nan 8.370 nan 0.000 0.509 110 A N 1.378 124.256 122.820 0.097 0.000 2.351 110 A HA 0.423 4.743 4.320 -0.001 0.000 0.257 110 A C 0.658 178.283 177.584 0.068 0.000 1.087 110 A CA -0.321 51.770 52.037 0.090 0.000 0.798 110 A CB 0.665 19.733 19.000 0.112 0.000 1.033 110 A HN 0.078 nan 8.150 nan 0.000 0.488 114 K N 1.113 121.529 120.400 0.027 0.000 2.542 114 K HA 0.640 4.959 4.320 -0.001 0.000 0.259 114 K C -2.055 174.589 176.600 0.074 0.000 0.932 114 K CA -0.464 55.845 56.287 0.037 0.000 0.820 114 K CB 3.389 35.905 32.500 0.026 0.000 1.345 114 K HN 0.073 nan 8.250 nan 0.000 0.432 115 I N 2.546 123.165 120.570 0.081 0.000 2.619 115 I HA 0.393 4.563 4.170 -0.001 0.000 0.292 115 I C -1.561 174.710 176.117 0.256 0.000 1.100 115 I CA -0.306 61.101 61.300 0.178 0.000 1.043 115 I CB 1.901 40.001 38.000 0.167 0.000 1.239 115 I HN 0.742 nan 8.210 nan 0.000 0.420 116 E N 6.790 127.184 120.200 0.323 0.000 2.343 116 E HA 0.641 4.990 4.350 -0.001 0.000 0.270 116 E C -1.460 175.318 176.600 0.297 0.000 0.895 116 E CA -1.037 55.544 56.400 0.302 0.000 0.767 116 E CB 2.605 32.406 29.700 0.168 0.000 1.248 116 E HN 0.572 nan 8.360 nan 0.000 0.440 117 R N 0.342 120.934 120.500 0.153 0.000 2.710 117 R HA 0.504 4.843 4.340 -0.001 0.000 0.270 117 R C -1.526 174.700 176.300 -0.123 0.000 1.021 117 R CA -0.817 55.241 56.100 -0.070 0.000 0.889 117 R CB 1.356 31.460 30.300 -0.326 0.000 1.243 117 R HN 0.582 nan 8.270 nan 0.000 0.464 118 D N 0.427 120.729 120.400 -0.164 0.000 2.808 118 D HA 0.273 4.913 4.640 -0.001 0.000 0.249 118 D C 0.071 176.251 176.300 -0.200 0.000 1.151 118 D CA -0.744 53.182 54.000 -0.123 0.000 1.089 118 D CB 0.476 41.260 40.800 -0.026 0.000 1.295 118 D HN 0.367 nan 8.370 nan 0.000 0.631 119 K N -1.162 119.156 120.400 -0.137 0.000 2.459 119 K HA 0.060 4.379 4.320 -0.001 0.000 0.193 119 K C 0.809 177.167 176.600 -0.404 0.000 1.030 119 K CA 0.643 56.771 56.287 -0.265 0.000 1.026 119 K CB -0.230 32.117 32.500 -0.255 0.000 0.809 119 K HN 0.464 nan 8.250 nan 0.000 0.504 120 H N -0.785 118.184 119.070 -0.168 0.000 2.695 120 H HA 0.220 4.776 4.556 -0.001 0.000 0.267 120 H C -0.101 175.137 175.328 -0.149 0.000 0.973 120 H CA 0.088 56.054 56.048 -0.136 0.000 1.223 120 H CB 0.992 30.703 29.762 -0.086 0.000 1.442 120 H HN 0.018 nan 8.280 nan 0.000 0.478 121 D N -1.113 119.248 120.400 -0.066 0.000 2.596 121 D HA 0.183 4.822 4.640 -0.001 0.000 0.262 121 D C -1.190 175.033 176.300 -0.129 0.000 1.210 121 D CA -0.541 53.431 54.000 -0.047 0.000 0.873 121 D CB 2.361 43.200 40.800 0.065 0.000 1.408 121 D HN -0.002 nan 8.370 nan 0.000 0.441 122 Y N 0.397 120.784 120.300 0.145 0.000 2.468 122 Y HA 0.365 4.915 4.550 -0.001 0.000 0.342 122 Y C 0.285 176.337 175.900 0.253 0.000 1.021 122 Y CA -0.599 57.626 58.100 0.208 0.000 1.079 122 Y CB 1.863 40.483 38.460 0.267 0.000 1.226 122 Y HN -0.005 nan 8.280 nan 0.000 0.460 123 E N 1.913 122.340 120.200 0.379 0.000 2.224 123 E HA 0.558 4.908 4.350 -0.001 0.000 0.265 123 E C -1.512 175.259 176.600 0.286 0.000 0.878 123 E CA -0.788 55.778 56.400 0.276 0.000 0.759 123 E CB 2.755 32.555 29.700 0.166 0.000 1.164 123 E HN 0.271 nan 8.360 nan 0.000 0.414 124 V N 2.440 122.521 119.914 0.279 0.000 2.495 124 V HA 0.323 4.443 4.120 -0.001 0.000 0.298 124 V C -0.322 175.863 176.094 0.152 0.000 1.031 124 V CA -0.772 61.674 62.300 0.243 0.000 0.871 124 V CB 1.826 33.860 31.823 0.352 0.000 0.988 124 V HN 0.351 nan 8.190 nan 0.000 0.432 125 K N 5.501 125.964 120.400 0.105 0.000 2.323 125 K HA 0.707 5.027 4.320 -0.001 0.000 0.259 125 K C -0.699 175.926 176.600 0.043 0.000 0.947 125 K CA -0.472 55.850 56.287 0.059 0.000 0.819 125 K CB 1.737 34.255 32.500 0.031 0.000 1.109 125 K HN 0.606 nan 8.250 nan 0.000 0.429 126 L N 1.160 122.400 121.223 0.029 0.000 2.352 126 L HA 0.380 4.719 4.340 -0.001 0.000 0.269 126 L C 1.965 178.843 176.870 0.014 0.000 1.034 126 L CA -0.587 54.266 54.840 0.021 0.000 0.806 126 L CB 1.793 43.845 42.059 -0.011 0.000 1.244 126 L HN 0.859 nan 8.230 nan 0.000 0.447 127 S N -0.035 115.677 115.700 0.021 0.000 2.419 127 S HA -0.175 4.294 4.470 -0.001 0.000 0.233 127 S C 1.155 175.769 174.600 0.023 0.000 1.016 127 S CA 1.289 59.498 58.200 0.015 0.000 0.974 127 S CB -0.595 62.619 63.200 0.023 0.000 0.786 127 S HN 0.868 nan 8.310 nan 0.000 0.492 128 N N 1.347 120.079 118.700 0.054 0.000 2.370 128 N HA 0.234 4.974 4.740 -0.001 0.000 0.198 128 N C 1.206 176.739 175.510 0.039 0.000 1.156 128 N CA 0.638 53.742 53.050 0.090 0.000 0.839 128 N CB -0.495 38.106 38.487 0.189 0.000 0.989 128 N HN 0.602 nan 8.380 nan 0.000 0.468 129 G N -1.196 107.582 108.800 -0.037 0.000 2.225 129 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.254 129 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.254 129 G C -0.426 174.315 174.900 -0.266 0.000 0.988 129 G CA -0.039 44.964 45.100 -0.162 0.000 0.625 129 G HN 0.373 nan 8.290 nan 0.000 0.527 130 W N 1.798 123.016 121.300 -0.137 0.000 2.238 130 W HA 0.598 5.258 4.660 -0.001 0.000 0.321 130 W C 0.670 177.100 176.519 -0.148 0.000 1.293 130 W CA -0.208 57.027 57.345 -0.182 0.000 1.204 130 W CB 0.580 29.799 29.460 -0.402 0.000 1.167 130 W HN 0.137 nan 8.180 nan 0.000 0.553 131 E N 3.669 123.950 120.200 0.134 0.000 2.187 131 E HA 0.547 4.897 4.350 -0.001 0.000 0.268 131 E C -0.945 175.723 176.600 0.114 0.000 0.896 131 E CA -0.838 55.616 56.400 0.090 0.000 0.766 131 E CB 1.867 31.588 29.700 0.034 0.000 1.142 131 E HN 0.261 nan 8.360 nan 0.000 0.408 132 I N 2.269 122.883 120.570 0.072 0.000 2.533 132 I HA 0.315 4.484 4.170 -0.001 0.000 0.290 132 I C -0.464 175.593 176.117 -0.100 0.000 1.056 132 I CA -0.768 60.495 61.300 -0.062 0.000 1.057 132 I CB 1.975 39.889 38.000 -0.143 0.000 1.240 132 I HN 0.214 nan 8.210 nan 0.000 0.423 133 K N 5.952 126.242 120.400 -0.184 0.000 2.235 133 K HA 0.635 4.955 4.320 -0.001 0.000 0.266 133 K C -1.723 174.756 176.600 -0.202 0.000 0.980 133 K CA -0.373 55.877 56.287 -0.061 0.000 0.849 133 K CB 0.986 33.482 32.500 -0.006 0.000 1.098 133 K HN 0.376 nan 8.250 nan 0.000 0.445 134 F N 2.394 122.421 119.950 0.128 0.000 2.532 134 F HA 0.201 4.727 4.527 -0.001 0.000 0.321 134 F C 0.471 176.356 175.800 0.142 0.000 1.089 134 F CA -0.838 57.240 58.000 0.130 0.000 0.926 134 F CB 1.336 40.468 39.000 0.219 0.000 1.168 134 F HN 0.619 nan 8.300 nan 0.000 0.459 138 F N -0.592 119.451 119.950 0.154 0.000 2.988 138 F HA -0.263 4.264 4.527 -0.001 0.000 0.287 138 F C -0.251 175.688 175.800 0.230 0.000 0.781 138 F CA 0.342 58.447 58.000 0.174 0.000 1.221 138 F CB -2.035 36.966 39.000 0.002 0.000 1.392 138 F HN 0.119 nan 8.300 nan 0.000 0.425 139 N N 1.146 119.998 118.700 0.254 0.000 2.497 139 N HA 0.314 5.053 4.740 -0.001 0.000 0.268 139 N C 0.131 175.702 175.510 0.103 0.000 1.171 139 N CA -0.152 52.992 53.050 0.158 0.000 0.948 139 N CB 1.549 40.090 38.487 0.090 0.000 1.069 139 N HN -0.008 nan 8.380 nan 0.000 0.460 140 V N 4.418 124.306 119.914 -0.043 0.000 2.479 140 V HA 0.010 4.129 4.120 -0.001 0.000 0.281 140 V C 1.582 177.598 176.094 -0.130 0.000 1.031 140 V CA -0.034 62.101 62.300 -0.274 0.000 1.038 140 V CB 0.430 32.008 31.823 -0.409 0.000 0.981 140 V HN 0.552 nan 8.190 nan 0.000 0.478 141 I N 2.179 122.676 120.570 -0.123 0.000 2.628 141 I HA 0.240 4.410 4.170 -0.001 0.000 0.255 141 I C 0.567 176.657 176.117 -0.045 0.000 1.119 141 I CA 1.039 62.310 61.300 -0.050 0.000 1.448 141 I CB -0.185 37.806 38.000 -0.016 0.000 1.133 141 I HN 0.538 nan 8.210 nan 0.000 0.438 142 D N -0.114 120.245 120.400 -0.068 0.000 2.753 142 D HA 0.452 5.092 4.640 -0.001 0.000 0.224 142 D C -1.034 175.255 176.300 -0.018 0.000 1.213 142 D CA -0.074 53.913 54.000 -0.021 0.000 0.833 142 D CB 3.652 44.451 40.800 -0.001 0.000 1.607 142 D HN -0.322 nan 8.370 nan 0.000 0.463 143 I N 1.319 121.928 120.570 0.065 0.000 2.534 143 I HA 0.454 4.623 4.170 -0.001 0.000 0.288 143 I C -0.641 175.643 176.117 0.278 0.000 1.077 143 I CA -0.668 60.736 61.300 0.173 0.000 1.051 143 I CB 1.791 39.901 38.000 0.185 0.000 1.234 143 I HN 0.424 nan 8.210 nan 0.000 0.425 144 D N 3.267 123.838 120.400 0.285 0.000 2.602 144 D HA 0.593 5.232 4.640 -0.001 0.000 0.236 144 D C -0.949 175.243 176.300 -0.180 0.000 1.209 144 D CA -0.207 53.846 54.000 0.089 0.000 0.831 144 D CB 2.213 43.024 40.800 0.018 0.000 1.478 144 D HN 0.542 nan 8.370 nan 0.000 0.438 145 N N 0.000 118.411 118.700 -0.482 0.000 1.763 145 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 145 N CA 0.000 52.574 53.050 -0.794 0.000 0.885 145 N CB 0.000 37.550 38.487 -1.563 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667