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 1s0y_1_I DATA FIRST_RESID 2 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY VP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.379 177.300 0.131 0.000 1.155 2 P CA 0.000 63.145 63.100 0.074 0.000 0.800 2 P CB 0.000 31.730 31.700 0.050 0.000 0.726 3 M N 0.912 120.599 119.600 0.145 0.000 2.395 3 M HA 0.579 5.059 4.480 -0.000 0.000 0.307 3 M C -0.555 175.876 176.300 0.218 0.000 1.091 3 M CA -0.092 55.357 55.300 0.249 0.000 0.919 3 M CB 2.140 34.878 32.600 0.230 0.000 1.662 3 M HN 0.219 nan 8.290 nan 0.000 0.440 4 I N 1.221 121.963 120.570 0.286 0.000 2.647 4 I HA 0.753 4.923 4.170 -0.000 0.000 0.295 4 I C -0.620 175.738 176.117 0.402 0.000 1.078 4 I CA -0.712 60.753 61.300 0.274 0.000 1.048 4 I CB 2.466 40.564 38.000 0.164 0.000 1.239 4 I HN 0.775 nan 8.210 nan 0.000 0.421 5 S N 3.295 119.176 115.700 0.302 0.000 2.536 5 S HA 0.627 5.097 4.470 -0.000 0.000 0.287 5 S C -0.983 173.758 174.600 0.236 0.000 1.101 5 S CA -0.765 57.562 58.200 0.212 0.000 0.950 5 S CB 1.869 65.153 63.200 0.140 0.000 1.056 5 S HN 0.794 nan 8.310 nan 0.000 0.481 6 C N 3.011 122.408 119.300 0.163 0.000 2.346 6 C HA 0.535 4.995 4.460 -0.000 0.000 0.326 6 C C -1.029 174.018 174.990 0.095 0.000 1.224 6 C CA -0.486 58.636 59.018 0.172 0.000 1.408 6 C CB -0.466 27.443 27.740 0.282 0.000 2.089 6 C HN 0.940 nan 8.230 nan 0.000 0.456 7 D N 6.938 127.425 120.400 0.145 0.000 2.347 7 D HA 0.366 5.006 4.640 -0.000 0.000 0.235 7 D C -0.217 176.268 176.300 0.310 0.000 1.149 7 D CA 0.358 54.502 54.000 0.240 0.000 0.850 7 D CB 1.210 42.155 40.800 0.241 0.000 1.061 7 D HN 0.642 nan 8.370 nan 0.000 0.487 8 M N 1.240 120.949 119.600 0.180 0.000 2.644 8 M HA 0.341 4.821 4.480 -0.000 0.000 0.304 8 M C 0.195 176.266 176.300 -0.381 0.000 1.215 8 M CA -0.844 54.333 55.300 -0.206 0.000 0.871 8 M CB 3.006 35.498 32.600 -0.180 0.000 1.740 8 M HN -0.007 nan 8.290 nan 0.000 0.464 9 R N 0.440 120.445 120.500 -0.824 0.000 2.643 9 R HA 0.136 4.476 4.340 -0.000 0.000 0.270 9 R C -0.723 175.528 176.300 -0.083 0.000 1.061 9 R CA -0.073 55.749 56.100 -0.463 0.000 1.107 9 R CB 0.473 30.542 30.300 -0.386 0.000 0.999 9 R HN 0.502 nan 8.270 nan 0.000 0.460 10 Y N 0.143 120.438 120.300 -0.007 0.000 2.426 10 Y HA 0.178 4.728 4.550 -0.000 0.000 0.344 10 Y C 1.270 177.230 175.900 0.099 0.000 1.256 10 Y CA 1.900 60.023 58.100 0.038 0.000 1.451 10 Y CB 0.890 39.391 38.460 0.068 0.000 1.342 10 Y HN 0.805 nan 8.280 nan 0.000 0.600 11 G N 2.735 111.240 108.800 -0.491 0.000 2.905 11 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.196 11 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.196 11 G C -0.136 174.726 174.900 -0.063 0.000 1.044 11 G CA -0.545 44.491 45.100 -0.105 0.000 0.778 11 G HN 0.597 nan 8.290 nan 0.000 0.474 12 R N 2.511 122.922 120.500 -0.148 0.000 2.623 12 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 12 R C 1.256 177.482 176.300 -0.123 0.000 1.043 12 R CA 0.830 56.862 56.100 -0.114 0.000 1.083 12 R CB 0.307 30.495 30.300 -0.187 0.000 0.974 12 R HN 0.560 nan 8.270 nan 0.000 0.436 13 T N -1.178 113.341 114.554 -0.059 0.000 2.828 13 T HA 0.087 4.437 4.350 -0.000 0.000 0.290 13 T C 0.668 175.336 174.700 -0.053 0.000 1.019 13 T CA -0.805 61.262 62.100 -0.055 0.000 1.031 13 T CB 0.762 69.616 68.868 -0.023 0.000 1.001 13 T HN 0.411 nan 8.240 nan 0.000 0.531 14 D N 1.123 121.497 120.400 -0.042 0.000 2.158 14 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 14 D C 2.545 178.832 176.300 -0.021 0.000 0.995 14 D CA 2.031 56.012 54.000 -0.031 0.000 0.846 14 D CB -0.666 40.122 40.800 -0.020 0.000 0.941 14 D HN 0.910 nan 8.370 nan 0.000 0.456 15 E N 0.809 120.999 120.200 -0.017 0.000 2.051 15 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 15 E C 1.986 178.579 176.600 -0.011 0.000 0.991 15 E CA 1.602 57.996 56.400 -0.011 0.000 0.799 15 E CB -0.995 28.700 29.700 -0.008 0.000 0.748 15 E HN 0.468 nan 8.360 nan 0.000 0.449 16 Q N -0.286 119.504 119.800 -0.017 0.000 2.124 16 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 16 Q C 2.493 178.484 176.000 -0.015 0.000 0.977 16 Q CA 1.653 57.444 55.803 -0.020 0.000 0.850 16 Q CB -0.095 28.624 28.738 -0.032 0.000 0.901 16 Q HN 0.503 nan 8.270 nan 0.000 0.429 17 K N 0.723 121.113 120.400 -0.016 0.000 2.002 17 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 17 K C 2.042 178.669 176.600 0.045 0.000 1.048 17 K CA 1.447 57.739 56.287 0.009 0.000 0.930 17 K CB -0.226 32.261 32.500 -0.021 0.000 0.714 17 K HN 0.240 nan 8.250 nan 0.000 0.438 18 R N 0.578 121.091 120.500 0.022 0.000 2.316 18 R HA 0.087 4.427 4.340 -0.000 0.000 0.202 18 R C 1.741 178.048 176.300 0.012 0.000 1.029 18 R CA 1.059 57.175 56.100 0.026 0.000 1.018 18 R CB -0.076 30.230 30.300 0.011 0.000 0.888 18 R HN 0.080 nan 8.270 nan 0.000 0.471 19 A N 1.665 124.488 122.820 0.004 0.000 1.984 19 A HA 0.088 4.407 4.320 -0.000 0.000 0.214 19 A C 2.079 179.651 177.584 -0.020 0.000 1.173 19 A CA 0.091 52.121 52.037 -0.010 0.000 0.673 19 A CB -0.146 18.846 19.000 -0.012 0.000 0.830 19 A HN 0.309 nan 8.150 nan 0.000 0.453 20 L N 0.731 121.952 121.223 -0.004 0.000 2.109 20 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 20 L C 2.552 179.377 176.870 -0.074 0.000 1.086 20 L CA 2.446 57.275 54.840 -0.018 0.000 0.760 20 L CB -0.616 41.464 42.059 0.035 0.000 0.910 20 L HN 0.541 nan 8.230 nan 0.000 0.437 21 S N 0.097 115.796 115.700 -0.001 0.000 2.383 21 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 21 S C 2.174 176.695 174.600 -0.132 0.000 1.026 21 S CA 0.830 58.977 58.200 -0.088 0.000 0.981 21 S CB -0.451 62.848 63.200 0.164 0.000 0.818 21 S HN 0.474 nan 8.310 nan 0.000 0.472 22 A N 1.853 124.632 122.820 -0.067 0.000 1.902 22 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 22 A C 2.403 179.935 177.584 -0.086 0.000 1.181 22 A CA 1.544 53.544 52.037 -0.062 0.000 0.623 22 A CB -1.713 17.265 19.000 -0.037 0.000 0.818 22 A HN 0.668 nan 8.150 nan 0.000 0.443 23 G N -0.827 107.917 108.800 -0.093 0.000 2.421 23 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 23 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 23 G C 1.378 176.198 174.900 -0.133 0.000 1.143 23 G CA 0.993 46.036 45.100 -0.095 0.000 0.784 23 G HN 0.328 nan 8.290 nan 0.000 0.541 24 L N -0.085 121.010 121.223 -0.213 0.000 2.044 24 L HA 0.183 4.523 4.340 -0.000 0.000 0.205 24 L C 2.715 179.438 176.870 -0.245 0.000 1.075 24 L CA 0.922 55.587 54.840 -0.291 0.000 0.747 24 L CB -0.831 40.887 42.059 -0.567 0.000 0.903 24 L HN 0.079 nan 8.230 nan 0.000 0.435 25 L N -0.385 120.696 121.223 -0.237 0.000 2.083 25 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 25 L C 3.047 179.860 176.870 -0.096 0.000 1.083 25 L CA 2.192 56.942 54.840 -0.150 0.000 0.752 25 L CB -1.221 40.773 42.059 -0.109 0.000 0.899 25 L HN 0.286 nan 8.230 nan 0.000 0.433 26 R N -0.206 120.241 120.500 -0.089 0.000 2.062 26 R HA -0.101 4.238 4.340 -0.000 0.000 0.231 26 R C 2.309 178.574 176.300 -0.057 0.000 1.136 26 R CA 2.127 58.191 56.100 -0.061 0.000 0.948 26 R CB -2.043 28.224 30.300 -0.054 0.000 0.845 26 R HN 0.399 nan 8.270 nan 0.000 0.430 27 V N -0.573 119.300 119.914 -0.069 0.000 2.287 27 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 27 V C 2.442 178.506 176.094 -0.051 0.000 1.053 27 V CA 1.872 64.138 62.300 -0.057 0.000 1.027 27 V CB -0.683 31.103 31.823 -0.062 0.000 0.646 27 V HN 0.427 nan 8.190 nan 0.000 0.447 28 I N 0.954 121.485 120.570 -0.064 0.000 2.361 28 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 28 I C 2.852 178.950 176.117 -0.032 0.000 1.133 28 I CA 2.108 63.380 61.300 -0.048 0.000 1.413 28 I CB -1.316 36.648 38.000 -0.060 0.000 1.073 28 I HN 0.528 nan 8.210 nan 0.000 0.424 29 S N 0.608 116.287 115.700 -0.036 0.000 2.355 29 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 29 S C 1.853 176.442 174.600 -0.018 0.000 1.031 29 S CA 1.390 59.576 58.200 -0.024 0.000 0.993 29 S CB -0.022 63.162 63.200 -0.026 0.000 0.859 29 S HN 0.491 nan 8.310 nan 0.000 0.453 30 E N 0.443 120.630 120.200 -0.022 0.000 2.216 30 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 30 E C 2.237 178.828 176.600 -0.014 0.000 0.988 30 E CA 0.760 57.150 56.400 -0.017 0.000 0.834 30 E CB -0.182 29.506 29.700 -0.019 0.000 0.772 30 E HN 0.603 nan 8.360 nan 0.000 0.479 31 A N 1.143 123.953 122.820 -0.017 0.000 1.930 31 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 31 A C 2.367 179.946 177.584 -0.008 0.000 1.176 31 A CA 1.692 53.721 52.037 -0.013 0.000 0.632 31 A CB -0.514 18.476 19.000 -0.015 0.000 0.819 31 A HN 0.326 nan 8.150 nan 0.000 0.445 32 T N -5.001 109.548 114.554 -0.008 0.000 3.060 32 T HA 0.398 4.748 4.350 -0.000 0.000 0.249 32 T C 1.439 176.138 174.700 -0.001 0.000 1.079 32 T CA 1.110 63.208 62.100 -0.003 0.000 1.013 32 T CB 0.160 69.029 68.868 0.000 0.000 0.975 32 T HN 1.624 nan 8.240 nan 0.000 0.518 33 G N 1.101 109.898 108.800 -0.004 0.000 2.175 33 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.265 33 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.265 33 G C -0.113 174.787 174.900 0.000 0.000 0.979 33 G CA 0.425 45.524 45.100 -0.002 0.000 0.663 33 G HN 0.784 nan 8.290 nan 0.000 0.533 34 E N 1.678 121.878 120.200 0.001 0.000 2.259 34 E HA 0.515 4.865 4.350 -0.000 0.000 0.281 34 E C -1.570 175.032 176.600 0.003 0.000 1.027 34 E CA -2.154 54.249 56.400 0.006 0.000 0.838 34 E CB 1.207 30.913 29.700 0.010 0.000 1.066 34 E HN 0.223 nan 8.360 nan 0.000 0.401 35 P HA 0.022 nan 4.420 nan 0.000 0.272 35 P C -0.053 177.251 177.300 0.006 0.000 1.230 35 P CA -0.008 63.095 63.100 0.004 0.000 0.788 35 P CB 0.827 32.531 31.700 0.007 0.000 0.949 36 R N 1.270 121.769 120.500 -0.000 0.000 2.133 36 R HA -0.206 4.134 4.340 -0.000 0.000 0.247 36 R C 2.419 178.726 176.300 0.012 0.000 1.151 36 R CA 2.454 58.552 56.100 -0.003 0.000 0.971 36 R CB -1.109 29.185 30.300 -0.009 0.000 0.866 36 R HN 0.658 nan 8.270 nan 0.000 0.447 37 E N 1.055 121.266 120.200 0.018 0.000 2.338 37 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 37 E C 1.111 177.739 176.600 0.046 0.000 1.007 37 E CA 1.149 57.568 56.400 0.031 0.000 0.849 37 E CB -0.452 29.263 29.700 0.026 0.000 0.774 37 E HN 0.349 nan 8.360 nan 0.000 0.506 38 N N -0.602 118.123 118.700 0.042 0.000 2.268 38 N HA 0.219 4.959 4.740 -0.000 0.000 0.204 38 N C -0.519 175.036 175.510 0.076 0.000 1.124 38 N CA -0.013 53.070 53.050 0.055 0.000 0.838 38 N CB 0.522 39.032 38.487 0.039 0.000 0.994 38 N HN 0.435 nan 8.380 nan 0.000 0.489 39 I N 0.968 121.583 120.570 0.076 0.000 2.354 39 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 39 I C -0.544 175.657 176.117 0.141 0.000 1.007 39 I CA -0.969 60.386 61.300 0.091 0.000 1.167 39 I CB 0.799 38.816 38.000 0.028 0.000 1.320 39 I HN -0.113 nan 8.210 nan 0.000 0.458 40 F N 8.225 128.221 119.950 0.076 0.000 2.396 40 F HA 0.529 5.056 4.527 0.000 0.000 0.343 40 F C -1.090 174.829 175.800 0.197 0.000 1.104 40 F CA -0.402 57.660 58.000 0.103 0.000 1.161 40 F CB 0.854 39.894 39.000 0.068 0.000 1.146 40 F HN 0.293 nan 8.300 nan 0.000 0.522 41 F N 7.244 126.624 119.950 -0.950 0.000 2.561 41 F HA 0.628 5.155 4.527 -0.000 0.000 0.313 41 F C -2.008 173.335 175.800 -0.762 0.000 1.126 41 F CA -1.308 56.331 58.000 -0.601 0.000 0.918 41 F CB 1.339 40.161 39.000 -0.295 0.000 1.199 41 F HN 0.373 nan 8.300 nan 0.000 0.444 42 V N 7.797 127.214 119.914 -0.829 0.000 2.588 42 V HA 0.607 4.726 4.120 -0.000 0.000 0.304 42 V C -1.024 174.629 176.094 -0.734 0.000 1.042 42 V CA -0.641 61.254 62.300 -0.675 0.000 0.877 42 V CB 1.922 33.692 31.823 -0.090 0.000 0.996 42 V HN 0.693 nan 8.190 nan 0.000 0.425 43 I N 6.941 127.144 120.570 -0.613 0.000 2.359 43 I HA 0.572 4.742 4.170 -0.000 0.000 0.294 43 I C -0.020 176.007 176.117 -0.150 0.000 0.987 43 I CA -0.597 60.471 61.300 -0.386 0.000 1.225 43 I CB 1.582 39.378 38.000 -0.340 0.000 1.366 43 I HN 0.506 nan 8.210 nan 0.000 0.466 44 R N 5.550 126.023 120.500 -0.046 0.000 2.360 44 R HA 0.455 4.795 4.340 -0.000 0.000 0.318 44 R C -1.015 175.353 176.300 0.113 0.000 0.950 44 R CA -0.658 55.462 56.100 0.034 0.000 0.837 44 R CB 1.898 32.227 30.300 0.048 0.000 1.165 44 R HN 0.567 nan 8.270 nan 0.000 0.458 45 E N 0.894 121.175 120.200 0.135 0.000 2.191 45 E HA 0.562 4.912 4.350 -0.000 0.000 0.274 45 E C -0.141 176.619 176.600 0.267 0.000 0.948 45 E CA -0.713 55.818 56.400 0.219 0.000 0.802 45 E CB 2.195 32.043 29.700 0.247 0.000 1.137 45 E HN 0.678 nan 8.360 nan 0.000 0.397 46 G N 0.523 109.561 108.800 0.397 0.000 3.022 46 G HA2 0.388 4.348 3.960 -0.000 0.000 0.284 46 G HA3 0.388 4.348 3.960 -0.000 0.000 0.284 46 G C -1.034 174.092 174.900 0.377 0.000 1.375 46 G CA -0.501 44.815 45.100 0.361 0.000 0.902 46 G HN 0.380 nan 8.290 nan 0.000 0.538 47 S N -1.572 114.302 115.700 0.290 0.000 2.646 47 S HA 0.498 4.967 4.470 -0.000 0.000 0.276 47 S C 1.746 176.546 174.600 0.333 0.000 1.222 47 S CA 0.423 58.762 58.200 0.231 0.000 1.014 47 S CB 0.979 64.254 63.200 0.126 0.000 0.991 47 S HN 1.160 nan 8.310 nan 0.000 0.533 48 G N 2.635 111.577 108.800 0.238 0.000 2.469 48 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 48 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 48 G C 1.227 176.303 174.900 0.294 0.000 1.150 48 G CA 1.084 46.327 45.100 0.238 0.000 0.763 48 G HN 0.697 nan 8.290 nan 0.000 0.561 49 I N 1.296 122.005 120.570 0.232 0.000 2.530 49 I HA -0.113 4.057 4.170 -0.000 0.000 0.257 49 I C 1.758 178.047 176.117 0.286 0.000 1.179 49 I CA 0.973 62.428 61.300 0.258 0.000 1.440 49 I CB -0.156 37.929 38.000 0.142 0.000 1.087 49 I HN 0.013 nan 8.210 nan 0.000 0.440 50 N N -0.340 118.478 118.700 0.196 0.000 2.494 50 N HA 0.008 4.748 4.740 -0.000 0.000 0.182 50 N C -0.398 174.953 175.510 -0.265 0.000 1.076 50 N CA 0.559 53.589 53.050 -0.034 0.000 0.908 50 N CB -0.089 38.316 38.487 -0.136 0.000 0.967 50 N HN 0.201 nan 8.380 nan 0.000 0.449 51 F N -0.009 119.928 119.950 -0.020 0.000 2.427 51 F HA 0.423 4.950 4.527 -0.000 0.000 0.346 51 F C 0.014 175.710 175.800 -0.173 0.000 1.120 51 F CA -1.015 56.940 58.000 -0.075 0.000 1.033 51 F CB 1.439 40.418 39.000 -0.036 0.000 1.126 51 F HN -0.390 nan 8.300 nan 0.000 0.462 52 V N 3.522 123.367 119.914 -0.115 0.000 2.349 52 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 52 V C -0.482 175.506 176.094 -0.177 0.000 1.014 52 V CA -0.848 61.298 62.300 -0.257 0.000 0.826 52 V CB 1.232 32.782 31.823 -0.455 0.000 1.009 52 V HN 0.552 nan 8.190 nan 0.000 0.431 53 E N 5.264 125.319 120.200 -0.242 0.000 2.115 53 E HA 0.263 4.613 4.350 -0.000 0.000 0.282 53 E C 0.553 176.717 176.600 -0.727 0.000 0.987 53 E CA -0.334 55.855 56.400 -0.352 0.000 0.797 53 E CB 0.495 29.985 29.700 -0.350 0.000 1.086 53 E HN 0.968 nan 8.360 nan 0.000 0.397 54 H N 1.567 120.640 119.070 0.004 0.000 2.527 54 H HA -0.280 4.276 4.556 -0.000 0.000 0.321 54 H C 0.771 176.106 175.328 0.011 0.000 1.092 54 H CA 0.678 56.730 56.048 0.008 0.000 1.118 54 H CB -2.100 27.670 29.762 0.014 0.000 1.536 54 H HN 0.912 nan 8.280 nan 0.000 0.407 55 G N -1.385 107.407 108.800 -0.014 0.000 2.234 55 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 55 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 55 G C 0.112 175.025 174.900 0.022 0.000 0.987 55 G CA 1.056 46.166 45.100 0.016 0.000 0.625 55 G HN 1.494 nan 8.290 nan 0.000 0.532 56 E N 1.585 121.746 120.200 -0.066 0.000 2.156 56 E HA 0.617 4.966 4.350 -0.000 0.000 0.279 56 E C -0.091 176.493 176.600 -0.025 0.000 0.965 56 E CA -0.676 55.729 56.400 0.009 0.000 0.789 56 E CB 0.201 29.905 29.700 0.007 0.000 1.098 56 E HN 0.578 nan 8.360 nan 0.000 0.397 57 H N 1.586 120.648 119.070 -0.013 0.000 2.722 57 H HA 0.229 4.784 4.556 -0.000 0.000 0.328 57 H C 0.308 175.654 175.328 0.031 0.000 1.067 57 H CA -0.310 55.749 56.048 0.017 0.000 1.447 57 H CB 0.961 30.740 29.762 0.029 0.000 1.469 57 H HN 0.484 nan 8.280 nan 0.000 0.544 58 L N 5.530 126.839 121.223 0.144 0.000 2.452 58 L HA 0.188 4.528 4.340 -0.000 0.000 0.267 58 L C -1.793 175.153 176.870 0.126 0.000 1.188 58 L CA -1.782 53.122 54.840 0.108 0.000 0.821 58 L CB 0.390 42.496 42.059 0.079 0.000 1.102 58 L HN 0.427 nan 8.230 nan 0.000 0.470 59 P HA 0.166 nan 4.420 nan 0.000 0.281 59 P C -1.146 176.211 177.300 0.094 0.000 1.264 59 P CA -0.714 62.437 63.100 0.085 0.000 0.824 59 P CB 0.853 32.589 31.700 0.060 0.000 1.092 60 D N -0.036 120.419 120.400 0.091 0.000 2.474 60 D HA -0.078 4.562 4.640 -0.000 0.000 0.232 60 D C -0.293 176.078 176.300 0.119 0.000 1.177 60 D CA 0.801 54.868 54.000 0.112 0.000 0.876 60 D CB -0.187 40.668 40.800 0.091 0.000 1.208 60 D HN 0.299 nan 8.370 nan 0.000 0.464 61 Y N 1.299 121.612 120.300 0.021 0.000 2.316 61 Y HA 0.375 4.925 4.550 -0.000 0.000 0.331 61 Y C -0.734 175.174 175.900 0.013 0.000 1.083 61 Y CA -0.487 57.610 58.100 -0.006 0.000 1.206 61 Y CB 0.700 39.133 38.460 -0.045 0.000 1.195 61 Y HN 0.024 nan 8.280 nan 0.000 0.497 62 V N 9.064 128.580 119.914 -0.664 0.000 2.409 62 V HA 0.323 4.443 4.120 -0.000 0.000 0.290 62 V C -1.720 173.934 176.094 -0.733 0.000 1.017 62 V CA -1.615 60.380 62.300 -0.508 0.000 0.841 62 V CB 0.897 32.583 31.823 -0.228 0.000 1.003 62 V HN 0.843 nan 8.190 nan 0.000 0.426 63 P HA 0.000 nan 4.420 nan 0.000 0.000 63 P CA 0.000 62.890 63.100 -0.351 0.000 0.000 63 P CB 0.000 31.628 31.700 -0.120 0.000 0.000