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 3ej3_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY VPGN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.376 177.300 0.127 0.000 1.155 1 P CA 0.000 63.142 63.100 0.071 0.000 0.800 1 P CB 0.000 31.730 31.700 0.049 0.000 0.726 2 M N 1.272 120.958 119.600 0.143 0.000 2.395 2 M HA 0.595 5.075 4.480 0.000 0.000 0.307 2 M C -1.038 175.392 176.300 0.217 0.000 1.091 2 M CA -0.334 55.117 55.300 0.253 0.000 0.919 2 M CB 1.889 34.629 32.600 0.233 0.000 1.662 2 M HN 0.145 nan 8.290 nan 0.000 0.440 3 I N 1.443 122.175 120.570 0.271 0.000 2.608 3 I HA 0.718 4.888 4.170 0.000 0.000 0.295 3 I C -0.377 175.944 176.117 0.339 0.000 1.049 3 I CA -0.635 60.815 61.300 0.249 0.000 1.063 3 I CB 1.918 40.020 38.000 0.169 0.000 1.248 3 I HN 0.822 nan 8.210 nan 0.000 0.424 4 S N 3.456 119.305 115.700 0.249 0.000 2.568 4 S HA 0.680 5.150 4.470 0.000 0.000 0.293 4 S C -0.885 173.829 174.600 0.190 0.000 1.089 4 S CA -0.717 57.580 58.200 0.162 0.000 0.945 4 S CB 2.183 65.438 63.200 0.093 0.000 1.077 4 S HN 0.776 nan 8.310 nan 0.000 0.485 5 C N 2.047 121.404 119.300 0.095 0.000 2.381 5 C HA 0.611 5.071 4.460 0.000 0.000 0.328 5 C C -1.235 173.767 174.990 0.020 0.000 1.190 5 C CA -0.442 58.641 59.018 0.109 0.000 1.369 5 C CB -0.619 27.252 27.740 0.218 0.000 2.029 5 C HN 1.008 nan 8.230 nan 0.000 0.448 6 D N 6.630 127.072 120.400 0.069 0.000 2.280 6 D HA 0.656 5.296 4.640 0.000 0.000 0.243 6 D C 0.131 176.536 176.300 0.176 0.000 1.129 6 D CA 0.376 54.461 54.000 0.142 0.000 0.848 6 D CB 0.970 41.879 40.800 0.181 0.000 1.107 6 D HN 0.807 nan 8.370 nan 0.000 0.471 7 M N -0.533 119.101 119.600 0.055 0.000 2.721 7 M HA 0.518 4.999 4.480 0.000 0.000 0.271 7 M C -1.131 174.862 176.300 -0.512 0.000 1.259 7 M CA -1.140 53.941 55.300 -0.365 0.000 0.835 7 M CB 1.913 34.330 32.600 -0.305 0.000 1.689 7 M HN -0.071 nan 8.290 nan 0.000 0.470 8 R N 0.725 120.746 120.500 -0.799 0.000 2.643 8 R HA 0.321 4.661 4.340 0.000 0.000 0.270 8 R C -1.128 175.037 176.300 -0.225 0.000 1.061 8 R CA -0.202 55.646 56.100 -0.420 0.000 1.107 8 R CB 0.250 30.370 30.300 -0.300 0.000 0.999 8 R HN 0.528 nan 8.270 nan 0.000 0.460 9 Y N 0.080 120.362 120.300 -0.030 0.000 2.890 9 Y HA -0.036 4.514 4.550 0.000 0.000 0.341 9 Y C 1.777 177.691 175.900 0.025 0.000 1.269 9 Y CA 2.129 60.230 58.100 0.003 0.000 1.517 9 Y CB 0.503 38.996 38.460 0.054 0.000 1.314 9 Y HN 0.925 nan 8.280 nan 0.000 0.622 10 G N 1.066 109.999 108.800 0.222 0.000 2.260 10 G HA2 -0.190 3.770 3.960 0.000 0.000 0.179 10 G HA3 -0.190 3.770 3.960 0.000 0.000 0.179 10 G C 0.036 175.055 174.900 0.199 0.000 1.002 10 G CA -0.776 44.490 45.100 0.275 0.000 0.677 10 G HN 0.498 nan 8.290 nan 0.000 0.486 11 R N 1.975 122.473 120.500 -0.004 0.000 2.594 11 R HA 0.538 4.878 4.340 0.000 0.000 0.272 11 R C 1.307 177.628 176.300 0.035 0.000 1.074 11 R CA 0.748 56.833 56.100 -0.026 0.000 1.105 11 R CB 0.401 30.616 30.300 -0.143 0.000 1.008 11 R HN 0.423 nan 8.270 nan 0.000 0.472 12 T N -1.506 113.076 114.554 0.047 0.000 2.828 12 T HA 0.080 4.430 4.350 0.000 0.000 0.290 12 T C 0.551 175.264 174.700 0.022 0.000 1.019 12 T CA -0.790 61.335 62.100 0.042 0.000 1.031 12 T CB 0.752 69.646 68.868 0.044 0.000 1.001 12 T HN 0.417 nan 8.240 nan 0.000 0.531 13 D N 0.561 120.974 120.400 0.021 0.000 2.133 13 D HA -0.101 4.539 4.640 0.000 0.000 0.195 13 D C 2.018 178.326 176.300 0.014 0.000 0.997 13 D CA 1.587 55.595 54.000 0.014 0.000 0.840 13 D CB -0.167 40.642 40.800 0.014 0.000 0.947 13 D HN 0.808 nan 8.370 nan 0.000 0.452 14 E N 0.157 120.367 120.200 0.016 0.000 2.077 14 E HA -0.195 4.155 4.350 0.000 0.000 0.193 14 E C 2.184 178.792 176.600 0.013 0.000 0.989 14 E CA 0.806 57.215 56.400 0.014 0.000 0.800 14 E CB -0.044 29.665 29.700 0.015 0.000 0.746 14 E HN 0.396 nan 8.360 nan 0.000 0.452 15 Q N 0.586 120.394 119.800 0.013 0.000 2.084 15 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 15 Q C 2.056 178.061 176.000 0.008 0.000 0.978 15 Q CA 1.253 57.060 55.803 0.007 0.000 0.844 15 Q CB -0.025 28.714 28.738 0.002 0.000 0.898 15 Q HN 0.151 nan 8.270 nan 0.000 0.426 16 K N 0.361 120.768 120.400 0.011 0.000 2.097 16 K HA -0.139 4.181 4.320 0.000 0.000 0.206 16 K C 2.097 178.732 176.600 0.059 0.000 1.049 16 K CA 1.097 57.404 56.287 0.033 0.000 0.933 16 K CB -0.076 32.427 32.500 0.006 0.000 0.717 16 K HN 0.124 nan 8.250 nan 0.000 0.442 17 R N 0.388 120.907 120.500 0.032 0.000 2.096 17 R HA -0.077 4.264 4.340 0.000 0.000 0.235 17 R C 2.417 178.724 176.300 0.012 0.000 1.127 17 R CA 1.178 57.294 56.100 0.026 0.000 0.968 17 R CB -0.360 29.949 30.300 0.015 0.000 0.861 17 R HN 0.183 nan 8.270 nan 0.000 0.440 18 A N 1.388 124.211 122.820 0.006 0.000 1.877 18 A HA -0.164 4.156 4.320 0.000 0.000 0.216 18 A C 2.090 179.659 177.584 -0.025 0.000 1.186 18 A CA 1.091 53.123 52.037 -0.010 0.000 0.620 18 A CB -0.473 18.522 19.000 -0.008 0.000 0.822 18 A HN 0.219 nan 8.150 nan 0.000 0.443 19 L N 0.811 122.029 121.223 -0.008 0.000 2.017 19 L HA -0.142 4.198 4.340 0.000 0.000 0.208 19 L C 2.822 179.617 176.870 -0.125 0.000 1.073 19 L CA 2.869 57.690 54.840 -0.033 0.000 0.745 19 L CB -0.785 41.306 42.059 0.052 0.000 0.894 19 L HN 0.527 nan 8.230 nan 0.000 0.432 20 S N -0.433 115.241 115.700 -0.043 0.000 2.368 20 S HA -0.161 4.309 4.470 0.000 0.000 0.225 20 S C 2.171 176.667 174.600 -0.173 0.000 1.030 20 S CA 1.042 59.147 58.200 -0.158 0.000 0.999 20 S CB -1.066 62.208 63.200 0.124 0.000 0.844 20 S HN 0.523 nan 8.310 nan 0.000 0.459 21 A N 1.982 124.751 122.820 -0.086 0.000 1.892 21 A HA 0.119 4.439 4.320 0.000 0.000 0.218 21 A C 2.453 179.977 177.584 -0.100 0.000 1.188 21 A CA 1.916 53.909 52.037 -0.075 0.000 0.631 21 A CB -1.889 17.085 19.000 -0.043 0.000 0.822 21 A HN 0.715 nan 8.150 nan 0.000 0.447 22 G N -0.481 108.253 108.800 -0.110 0.000 2.404 22 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 22 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 22 G C 1.586 176.396 174.900 -0.150 0.000 1.174 22 G CA 0.990 46.024 45.100 -0.109 0.000 0.780 22 G HN 0.423 nan 8.290 nan 0.000 0.537 23 L N -0.377 120.701 121.223 -0.242 0.000 2.046 23 L HA -0.034 4.307 4.340 0.000 0.000 0.208 23 L C 2.813 179.534 176.870 -0.249 0.000 1.077 23 L CA 0.284 54.942 54.840 -0.303 0.000 0.747 23 L CB -0.440 41.280 42.059 -0.566 0.000 0.896 23 L HN 0.121 nan 8.230 nan 0.000 0.432 24 L N -0.131 120.945 121.223 -0.245 0.000 2.042 24 L HA -0.228 4.112 4.340 0.000 0.000 0.210 24 L C 2.731 179.543 176.870 -0.097 0.000 1.076 24 L CA 1.693 56.444 54.840 -0.150 0.000 0.749 24 L CB -0.869 41.122 42.059 -0.113 0.000 0.893 24 L HN 0.212 nan 8.230 nan 0.000 0.432 25 R N -0.224 120.221 120.500 -0.091 0.000 2.080 25 R HA -0.164 4.176 4.340 0.000 0.000 0.236 25 R C 2.275 178.539 176.300 -0.060 0.000 1.137 25 R CA 2.200 58.262 56.100 -0.064 0.000 0.943 25 R CB -0.339 29.927 30.300 -0.057 0.000 0.846 25 R HN 0.352 nan 8.270 nan 0.000 0.431 26 V N -0.920 118.950 119.914 -0.073 0.000 2.427 26 V HA -0.147 3.973 4.120 0.000 0.000 0.248 26 V C 2.265 178.327 176.094 -0.053 0.000 1.051 26 V CA 1.329 63.593 62.300 -0.060 0.000 1.048 26 V CB -0.563 31.222 31.823 -0.064 0.000 0.666 26 V HN 0.207 nan 8.190 nan 0.000 0.456 27 I N 1.103 121.634 120.570 -0.065 0.000 2.286 27 I HA -0.144 4.027 4.170 0.000 0.000 0.245 27 I C 2.899 178.997 176.117 -0.031 0.000 1.104 27 I CA 2.060 63.332 61.300 -0.047 0.000 1.397 27 I CB -1.171 36.796 38.000 -0.055 0.000 1.072 27 I HN 0.539 nan 8.210 nan 0.000 0.417 28 S N 0.851 116.531 115.700 -0.034 0.000 2.359 28 S HA -0.220 4.250 4.470 0.000 0.000 0.224 28 S C 1.855 176.444 174.600 -0.018 0.000 1.035 28 S CA 1.597 59.784 58.200 -0.022 0.000 1.018 28 S CB -0.142 63.044 63.200 -0.023 0.000 0.876 28 S HN 0.474 nan 8.310 nan 0.000 0.448 29 E N 0.803 120.989 120.200 -0.023 0.000 2.085 29 E HA -0.116 4.234 4.350 0.000 0.000 0.194 29 E C 2.383 178.974 176.600 -0.015 0.000 0.994 29 E CA 1.152 57.541 56.400 -0.018 0.000 0.801 29 E CB -0.331 29.357 29.700 -0.021 0.000 0.743 29 E HN 0.669 nan 8.360 nan 0.000 0.453 30 A N 1.258 124.068 122.820 -0.017 0.000 1.968 30 A HA -0.103 4.217 4.320 0.000 0.000 0.217 30 A C 2.354 179.933 177.584 -0.008 0.000 1.169 30 A CA 1.733 53.762 52.037 -0.013 0.000 0.638 30 A CB -0.453 18.538 19.000 -0.015 0.000 0.812 30 A HN 0.358 nan 8.150 nan 0.000 0.446 31 T N -5.066 109.484 114.554 -0.007 0.000 3.022 31 T HA 0.396 4.746 4.350 0.000 0.000 0.250 31 T C 1.406 176.106 174.700 -0.001 0.000 1.060 31 T CA 1.086 63.185 62.100 -0.002 0.000 1.013 31 T CB 0.083 68.952 68.868 0.001 0.000 0.982 31 T HN 1.598 nan 8.240 nan 0.000 0.508 32 G N 1.597 110.395 108.800 -0.003 0.000 2.187 32 G HA2 -0.219 3.742 3.960 0.000 0.000 0.261 32 G HA3 -0.219 3.742 3.960 0.000 0.000 0.261 32 G C -0.225 174.675 174.900 0.000 0.000 1.000 32 G CA 0.168 45.267 45.100 -0.002 0.000 0.718 32 G HN 0.597 nan 8.290 nan 0.000 0.519 33 E N 0.836 121.037 120.200 0.001 0.000 2.204 33 E HA 0.384 4.734 4.350 0.000 0.000 0.276 33 E C -2.134 174.468 176.600 0.004 0.000 0.974 33 E CA -1.885 54.519 56.400 0.005 0.000 0.815 33 E CB 1.872 31.579 29.700 0.011 0.000 1.119 33 E HN 0.218 nan 8.360 nan 0.000 0.393 34 P HA 0.144 nan 4.420 nan 0.000 0.272 34 P C 0.461 177.765 177.300 0.007 0.000 1.223 34 P CA -0.122 62.981 63.100 0.005 0.000 0.784 34 P CB 1.028 32.732 31.700 0.007 0.000 0.923 35 R N 0.990 121.490 120.500 0.001 0.000 2.133 35 R HA -0.214 4.126 4.340 0.000 0.000 0.247 35 R C 1.863 178.172 176.300 0.015 0.000 1.151 35 R CA 1.905 58.005 56.100 -0.001 0.000 0.971 35 R CB -0.417 29.878 30.300 -0.009 0.000 0.866 35 R HN 0.531 nan 8.270 nan 0.000 0.447 36 E N -0.007 120.205 120.200 0.020 0.000 2.267 36 E HA -0.134 4.216 4.350 0.000 0.000 0.197 36 E C 0.914 177.542 176.600 0.047 0.000 0.998 36 E CA 0.919 57.339 56.400 0.032 0.000 0.830 36 E CB -0.067 29.648 29.700 0.025 0.000 0.751 36 E HN 0.268 nan 8.360 nan 0.000 0.491 37 N N -0.217 118.509 118.700 0.042 0.000 2.322 37 N HA 0.131 4.871 4.740 0.000 0.000 0.194 37 N C -0.563 174.991 175.510 0.073 0.000 1.126 37 N CA 0.192 53.273 53.050 0.052 0.000 0.845 37 N CB 0.473 38.981 38.487 0.035 0.000 0.976 37 N HN 0.155 nan 8.380 nan 0.000 0.475 38 I N 0.952 121.568 120.570 0.077 0.000 2.354 38 I HA 0.209 4.379 4.170 0.000 0.000 0.286 38 I C -0.545 175.660 176.117 0.147 0.000 1.007 38 I CA -0.956 60.400 61.300 0.093 0.000 1.167 38 I CB 0.828 38.847 38.000 0.032 0.000 1.320 38 I HN -0.119 nan 8.210 nan 0.000 0.458 39 F N 8.102 128.093 119.950 0.067 0.000 2.399 39 F HA 0.535 5.062 4.527 0.000 0.000 0.342 39 F C -1.080 174.830 175.800 0.184 0.000 1.106 39 F CA -0.334 57.722 58.000 0.094 0.000 1.196 39 F CB 0.832 39.866 39.000 0.058 0.000 1.163 39 F HN 0.291 nan 8.300 nan 0.000 0.547 40 F N 7.029 126.408 119.950 -0.952 0.000 2.561 40 F HA 0.626 5.153 4.527 -0.000 0.000 0.313 40 F C -1.989 173.299 175.800 -0.853 0.000 1.126 40 F CA -1.298 56.314 58.000 -0.647 0.000 0.918 40 F CB 1.389 40.197 39.000 -0.320 0.000 1.199 40 F HN 0.387 nan 8.300 nan 0.000 0.444 41 V N 7.849 127.206 119.914 -0.929 0.000 2.638 41 V HA 0.595 4.715 4.120 0.000 0.000 0.306 41 V C -0.996 174.598 176.094 -0.833 0.000 1.052 41 V CA -0.635 61.199 62.300 -0.776 0.000 0.885 41 V CB 1.893 33.587 31.823 -0.215 0.000 0.999 41 V HN 0.685 nan 8.190 nan 0.000 0.424 42 I N 7.126 127.245 120.570 -0.752 0.000 2.353 42 I HA 0.543 4.713 4.170 0.000 0.000 0.293 42 I C 0.232 176.184 176.117 -0.276 0.000 0.992 42 I CA -0.363 60.644 61.300 -0.488 0.000 1.268 42 I CB 1.245 38.998 38.000 -0.412 0.000 1.387 42 I HN 0.482 nan 8.210 nan 0.000 0.478 43 R N 5.885 126.276 120.500 -0.183 0.000 2.310 43 R HA 0.431 4.771 4.340 0.000 0.000 0.324 43 R C -0.868 175.341 176.300 -0.151 0.000 0.955 43 R CA -0.661 55.359 56.100 -0.133 0.000 0.830 43 R CB 1.529 31.789 30.300 -0.066 0.000 1.154 43 R HN 0.573 nan 8.270 nan 0.000 0.458 44 E N 0.997 121.013 120.200 -0.306 0.000 2.231 44 E HA 0.523 4.874 4.350 0.000 0.000 0.277 44 E C -0.134 176.138 176.600 -0.547 0.000 0.999 44 E CA -0.650 55.387 56.400 -0.605 0.000 0.827 44 E CB 2.077 31.026 29.700 -1.253 0.000 1.101 44 E HN 0.686 nan 8.360 nan 0.000 0.393 45 G N 0.512 109.211 108.800 -0.168 0.000 2.694 45 G HA2 0.375 4.335 3.960 0.000 0.000 0.290 45 G HA3 0.375 4.335 3.960 0.000 0.000 0.290 45 G C -0.556 174.702 174.900 0.596 0.000 1.386 45 G CA -0.729 44.562 45.100 0.318 0.000 0.872 45 G HN 0.501 nan 8.290 nan 0.000 0.475 46 S N -0.805 115.199 115.700 0.506 0.000 2.580 46 S HA 0.389 4.859 4.470 0.000 0.000 0.266 46 S C 1.778 176.616 174.600 0.398 0.000 1.354 46 S CA 0.499 58.922 58.200 0.372 0.000 1.008 46 S CB 1.121 64.453 63.200 0.220 0.000 0.898 46 S HN 1.468 nan 8.310 nan 0.000 0.555 47 G N 0.424 109.397 108.800 0.288 0.000 2.418 47 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 47 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 47 G C 1.152 176.245 174.900 0.322 0.000 1.158 47 G CA 0.821 46.088 45.100 0.279 0.000 0.771 47 G HN 0.714 nan 8.290 nan 0.000 0.545 48 I N 1.455 122.175 120.570 0.250 0.000 2.567 48 I HA -0.090 4.080 4.170 0.000 0.000 0.257 48 I C 1.646 177.954 176.117 0.320 0.000 1.184 48 I CA 0.770 62.226 61.300 0.260 0.000 1.451 48 I CB -0.198 37.874 38.000 0.120 0.000 1.089 48 I HN -0.005 nan 8.210 nan 0.000 0.441 49 N N -0.161 118.670 118.700 0.218 0.000 2.550 49 N HA -0.020 4.720 4.740 0.000 0.000 0.186 49 N C -0.462 174.891 175.510 -0.261 0.000 1.110 49 N CA 0.613 53.661 53.050 -0.002 0.000 0.912 49 N CB -0.163 38.267 38.487 -0.096 0.000 0.968 49 N HN 0.230 nan 8.380 nan 0.000 0.448 50 F N -0.256 119.714 119.950 0.033 0.000 2.467 50 F HA 0.410 4.937 4.527 0.000 0.000 0.336 50 F C -0.136 175.583 175.800 -0.137 0.000 1.123 50 F CA -0.959 57.015 58.000 -0.044 0.000 0.964 50 F CB 1.655 40.642 39.000 -0.021 0.000 1.136 50 F HN -0.393 nan 8.300 nan 0.000 0.447 51 V N 3.395 123.256 119.914 -0.088 0.000 2.350 51 V HA 0.409 4.529 4.120 0.000 0.000 0.285 51 V C -0.562 175.477 176.094 -0.092 0.000 1.014 51 V CA -0.767 61.407 62.300 -0.210 0.000 0.831 51 V CB 1.409 33.005 31.823 -0.378 0.000 1.000 51 V HN 0.702 nan 8.190 nan 0.000 0.433 52 E N 3.482 123.638 120.200 -0.075 0.000 2.234 52 E HA 0.491 4.841 4.350 0.000 0.000 0.266 52 E C -0.498 176.037 176.600 -0.108 0.000 0.877 52 E CA -0.858 55.449 56.400 -0.155 0.000 0.758 52 E CB 1.204 30.791 29.700 -0.188 0.000 1.170 52 E HN 0.782 nan 8.360 nan 0.000 0.415 53 H N 1.260 120.335 119.070 0.008 0.000 2.741 53 H HA -0.205 4.351 4.556 -0.000 0.000 0.305 53 H C 0.936 176.269 175.328 0.007 0.000 1.169 53 H CA 1.200 57.254 56.048 0.009 0.000 1.144 53 H CB -1.597 28.174 29.762 0.014 0.000 1.397 53 H HN 1.073 nan 8.280 nan 0.000 0.409 54 G N -0.200 108.644 108.800 0.073 0.000 2.153 54 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 54 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 54 G C 0.010 174.937 174.900 0.046 0.000 0.994 54 G CA 0.877 46.003 45.100 0.043 0.000 0.698 54 G HN 0.702 nan 8.290 nan 0.000 0.521 55 E N -0.151 120.072 120.200 0.039 0.000 2.292 55 E HA 0.546 4.896 4.350 0.000 0.000 0.272 55 E C 0.148 176.773 176.600 0.043 0.000 0.881 55 E CA -0.881 55.565 56.400 0.077 0.000 0.754 55 E CB 0.832 30.591 29.700 0.098 0.000 1.201 55 E HN 0.339 nan 8.360 nan 0.000 0.425 56 H N 3.265 122.372 119.070 0.063 0.000 2.707 56 H HA 0.211 4.767 4.556 0.000 0.000 0.359 56 H C -0.001 175.379 175.328 0.087 0.000 1.113 56 H CA 0.177 56.271 56.048 0.077 0.000 1.422 56 H CB 0.705 30.506 29.762 0.065 0.000 1.443 56 H HN 0.365 nan 8.280 nan 0.000 0.591 57 L N 4.296 125.650 121.223 0.219 0.000 2.379 57 L HA 0.281 4.621 4.340 0.000 0.000 0.269 57 L C -1.870 175.094 176.870 0.157 0.000 1.084 57 L CA -1.997 52.940 54.840 0.162 0.000 0.802 57 L CB 1.038 43.178 42.059 0.134 0.000 1.175 57 L HN 0.406 nan 8.230 nan 0.000 0.448 58 P HA 0.096 nan 4.420 nan 0.000 0.276 58 P C -1.109 176.257 177.300 0.111 0.000 1.252 58 P CA -0.580 62.577 63.100 0.095 0.000 0.802 58 P CB 0.551 32.288 31.700 0.061 0.000 1.035 59 D N -0.077 120.385 120.400 0.103 0.000 2.472 59 D HA -0.055 4.586 4.640 0.000 0.000 0.237 59 D C -0.136 176.239 176.300 0.124 0.000 1.141 59 D CA 0.560 54.636 54.000 0.126 0.000 0.875 59 D CB -0.190 40.668 40.800 0.097 0.000 1.192 59 D HN 0.315 nan 8.370 nan 0.000 0.450 60 Y N 1.943 122.259 120.300 0.026 0.000 2.465 60 Y HA 0.254 4.804 4.550 0.000 0.000 0.331 60 Y C -0.224 175.685 175.900 0.014 0.000 1.102 60 Y CA -0.300 57.802 58.100 0.004 0.000 1.358 60 Y CB 0.650 39.098 38.460 -0.019 0.000 1.213 60 Y HN 0.063 nan 8.280 nan 0.000 0.525 61 V N 8.942 128.548 119.914 -0.512 0.000 2.350 61 V HA 0.541 4.661 4.120 0.000 0.000 0.285 61 V C -2.702 173.037 176.094 -0.592 0.000 1.014 61 V CA -2.731 59.328 62.300 -0.401 0.000 0.831 61 V CB 1.043 32.761 31.823 -0.176 0.000 1.000 61 V HN 0.740 nan 8.190 nan 0.000 0.433 62 P HA 0.241 nan 4.420 nan 0.000 0.261 62 P C 0.597 177.799 177.300 -0.163 0.000 1.203 62 P CA 1.428 64.399 63.100 -0.214 0.000 0.767 62 P CB 0.282 31.989 31.700 0.012 0.000 0.785 63 G N 3.191 111.893 108.800 -0.163 0.000 2.329 63 G HA2 -0.263 3.698 3.960 0.000 0.000 0.204 63 G HA3 -0.263 3.698 3.960 0.000 0.000 0.204 63 G C 0.002 174.835 174.900 -0.112 0.000 0.435 63 G CA 0.494 45.529 45.100 -0.108 0.000 0.977 63 G HN 0.982 nan 8.290 nan 0.000 0.366 64 N N 0.000 118.626 118.700 -0.124 0.000 1.763 64 N HA 0.000 4.740 4.740 0.000 0.000 0.220 64 N CA 0.000 52.972 53.050 -0.130 0.000 0.885 64 N CB 0.000 38.409 38.487 -0.129 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667