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 3ej9_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VQHGEHLPDY VPG 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 0.000 177.373 177.300 0.122 0.000 1.155 1 P CA 0.000 63.141 63.100 0.069 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 M N 1.765 121.447 119.600 0.136 0.000 2.326 2 M HA 0.584 5.063 4.480 -0.001 0.000 0.306 2 M C -0.932 175.475 176.300 0.178 0.000 1.054 2 M CA -0.356 55.082 55.300 0.229 0.000 0.922 2 M CB 1.885 34.632 32.600 0.245 0.000 1.632 2 M HN 0.128 nan 8.290 nan 0.000 0.436 3 I N 1.685 122.379 120.570 0.207 0.000 2.545 3 I HA 0.675 4.845 4.170 -0.001 0.000 0.292 3 I C -0.313 175.988 176.117 0.306 0.000 1.040 3 I CA -0.680 60.742 61.300 0.204 0.000 1.068 3 I CB 1.794 39.855 38.000 0.102 0.000 1.251 3 I HN 0.793 nan 8.210 nan 0.000 0.424 4 S N 3.692 119.528 115.700 0.226 0.000 2.568 4 S HA 0.683 5.152 4.470 -0.001 0.000 0.293 4 S C -0.853 173.864 174.600 0.196 0.000 1.089 4 S CA -0.706 57.587 58.200 0.155 0.000 0.945 4 S CB 2.162 65.407 63.200 0.075 0.000 1.077 4 S HN 0.768 nan 8.310 nan 0.000 0.485 5 C N 2.145 121.519 119.300 0.122 0.000 2.381 5 C HA 0.604 5.063 4.460 -0.001 0.000 0.328 5 C C -1.202 173.807 174.990 0.032 0.000 1.190 5 C CA -0.439 58.653 59.018 0.124 0.000 1.369 5 C CB -0.605 27.279 27.740 0.240 0.000 2.029 5 C HN 1.019 nan 8.230 nan 0.000 0.448 6 D N 6.390 126.835 120.400 0.074 0.000 2.249 6 D HA 0.673 5.312 4.640 -0.001 0.000 0.246 6 D C 0.086 176.503 176.300 0.196 0.000 1.114 6 D CA 0.334 54.417 54.000 0.139 0.000 0.854 6 D CB 1.032 41.930 40.800 0.164 0.000 1.132 6 D HN 0.802 nan 8.370 nan 0.000 0.461 7 M N -0.538 119.125 119.600 0.104 0.000 2.721 7 M HA 0.515 4.995 4.480 -0.001 0.000 0.271 7 M C -1.167 174.912 176.300 -0.368 0.000 1.259 7 M CA -1.117 54.025 55.300 -0.263 0.000 0.835 7 M CB 1.904 34.358 32.600 -0.243 0.000 1.689 7 M HN -0.059 nan 8.290 nan 0.000 0.470 8 R N 0.882 120.981 120.500 -0.669 0.000 2.643 8 R HA 0.287 4.626 4.340 -0.001 0.000 0.270 8 R C -1.135 175.061 176.300 -0.173 0.000 1.061 8 R CA -0.105 55.794 56.100 -0.336 0.000 1.107 8 R CB 0.248 30.391 30.300 -0.262 0.000 0.999 8 R HN 0.522 nan 8.270 nan 0.000 0.460 9 Y N 0.083 120.369 120.300 -0.022 0.000 2.757 9 Y HA 0.020 4.569 4.550 -0.003 0.000 0.344 9 Y C 1.736 177.636 175.900 0.000 0.000 1.263 9 Y CA 2.097 60.193 58.100 -0.006 0.000 1.493 9 Y CB 0.716 39.204 38.460 0.047 0.000 1.342 9 Y HN 0.905 nan 8.280 nan 0.000 0.627 10 G N 1.224 110.150 108.800 0.211 0.000 2.367 10 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.181 10 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.181 10 G C -0.038 174.950 174.900 0.147 0.000 1.000 10 G CA -0.829 44.412 45.100 0.234 0.000 0.693 10 G HN 0.485 nan 8.290 nan 0.000 0.480 11 R N 2.100 122.574 120.500 -0.043 0.000 2.490 11 R HA 0.556 4.895 4.340 -0.001 0.000 0.280 11 R C 1.236 177.548 176.300 0.020 0.000 1.077 11 R CA 0.689 56.757 56.100 -0.054 0.000 1.065 11 R CB 0.579 30.784 30.300 -0.158 0.000 1.003 11 R HN 0.413 nan 8.270 nan 0.000 0.470 12 T N -1.515 113.062 114.554 0.038 0.000 2.828 12 T HA 0.084 4.433 4.350 -0.001 0.000 0.290 12 T C 0.553 175.266 174.700 0.021 0.000 1.019 12 T CA -0.755 61.368 62.100 0.038 0.000 1.031 12 T CB 0.733 69.627 68.868 0.043 0.000 1.001 12 T HN 0.411 nan 8.240 nan 0.000 0.531 13 D N 0.067 120.480 120.400 0.021 0.000 2.144 13 D HA -0.056 4.583 4.640 -0.001 0.000 0.199 13 D C 1.939 178.247 176.300 0.014 0.000 0.984 13 D CA 1.149 55.158 54.000 0.015 0.000 0.834 13 D CB -0.225 40.584 40.800 0.015 0.000 0.955 13 D HN 0.768 nan 8.370 nan 0.000 0.465 14 E N 0.559 120.769 120.200 0.017 0.000 2.072 14 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 14 E C 1.964 178.573 176.600 0.014 0.000 0.985 14 E CA 1.010 57.419 56.400 0.016 0.000 0.801 14 E CB -0.038 29.672 29.700 0.017 0.000 0.750 14 E HN 0.314 nan 8.360 nan 0.000 0.452 15 Q N -0.111 119.698 119.800 0.015 0.000 2.084 15 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 15 Q C 2.073 178.077 176.000 0.007 0.000 0.978 15 Q CA 1.495 57.303 55.803 0.008 0.000 0.844 15 Q CB -0.059 28.681 28.738 0.003 0.000 0.898 15 Q HN 0.176 nan 8.270 nan 0.000 0.426 16 K N 0.263 120.669 120.400 0.009 0.000 2.097 16 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 16 K C 2.078 178.711 176.600 0.055 0.000 1.049 16 K CA 0.906 57.209 56.287 0.028 0.000 0.933 16 K CB -0.047 32.455 32.500 0.003 0.000 0.717 16 K HN 0.114 nan 8.250 nan 0.000 0.442 17 R N 0.406 120.925 120.500 0.032 0.000 2.092 17 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 17 R C 2.374 178.684 176.300 0.018 0.000 1.119 17 R CA 1.195 57.313 56.100 0.030 0.000 0.970 17 R CB -0.301 30.010 30.300 0.018 0.000 0.864 17 R HN 0.180 nan 8.270 nan 0.000 0.440 18 A N 1.219 124.046 122.820 0.010 0.000 1.930 18 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 18 A C 2.073 179.647 177.584 -0.017 0.000 1.175 18 A CA 0.880 52.915 52.037 -0.004 0.000 0.627 18 A CB -0.373 18.625 19.000 -0.003 0.000 0.815 18 A HN 0.217 nan 8.150 nan 0.000 0.443 19 L N 0.850 122.072 121.223 -0.002 0.000 2.017 19 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 19 L C 2.798 179.612 176.870 -0.095 0.000 1.073 19 L CA 2.880 57.708 54.840 -0.021 0.000 0.745 19 L CB -0.687 41.401 42.059 0.049 0.000 0.894 19 L HN 0.502 nan 8.230 nan 0.000 0.432 20 S N -0.467 115.229 115.700 -0.007 0.000 2.368 20 S HA -0.128 4.342 4.470 -0.001 0.000 0.224 20 S C 2.159 176.676 174.600 -0.138 0.000 1.029 20 S CA 0.886 59.028 58.200 -0.098 0.000 0.988 20 S CB -1.109 62.193 63.200 0.169 0.000 0.838 20 S HN 0.519 nan 8.310 nan 0.000 0.462 21 A N 2.026 124.807 122.820 -0.065 0.000 1.883 21 A HA 0.146 4.465 4.320 -0.001 0.000 0.217 21 A C 2.422 179.954 177.584 -0.086 0.000 1.186 21 A CA 1.805 53.806 52.037 -0.060 0.000 0.624 21 A CB -1.822 17.159 19.000 -0.032 0.000 0.822 21 A HN 0.685 nan 8.150 nan 0.000 0.444 22 G N -0.447 108.295 108.800 -0.097 0.000 2.404 22 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.215 22 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.215 22 G C 1.569 176.385 174.900 -0.140 0.000 1.174 22 G CA 0.959 46.000 45.100 -0.100 0.000 0.780 22 G HN 0.424 nan 8.290 nan 0.000 0.537 23 L N -0.411 120.677 121.223 -0.225 0.000 2.056 23 L HA -0.006 4.333 4.340 -0.001 0.000 0.207 23 L C 2.788 179.514 176.870 -0.239 0.000 1.078 23 L CA 0.255 54.921 54.840 -0.289 0.000 0.749 23 L CB -0.375 41.360 42.059 -0.540 0.000 0.901 23 L HN 0.128 nan 8.230 nan 0.000 0.433 24 L N -0.275 120.812 121.223 -0.226 0.000 2.046 24 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 24 L C 2.752 179.567 176.870 -0.092 0.000 1.077 24 L CA 1.619 56.375 54.840 -0.140 0.000 0.747 24 L CB -0.687 41.310 42.059 -0.102 0.000 0.896 24 L HN 0.171 nan 8.230 nan 0.000 0.432 25 R N -0.280 120.169 120.500 -0.085 0.000 2.080 25 R HA -0.175 4.164 4.340 -0.001 0.000 0.236 25 R C 2.241 178.507 176.300 -0.057 0.000 1.137 25 R CA 2.262 58.326 56.100 -0.059 0.000 0.943 25 R CB -0.319 29.950 30.300 -0.053 0.000 0.846 25 R HN 0.372 nan 8.270 nan 0.000 0.431 26 V N -1.218 118.654 119.914 -0.070 0.000 2.453 26 V HA -0.124 3.996 4.120 -0.001 0.000 0.247 26 V C 2.292 178.354 176.094 -0.054 0.000 1.048 26 V CA 1.178 63.443 62.300 -0.059 0.000 1.049 26 V CB -0.553 31.232 31.823 -0.064 0.000 0.672 26 V HN 0.190 nan 8.190 nan 0.000 0.457 27 I N 1.014 121.544 120.570 -0.068 0.000 2.252 27 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 27 I C 2.858 178.954 176.117 -0.034 0.000 1.102 27 I CA 2.126 63.394 61.300 -0.052 0.000 1.385 27 I CB -1.141 36.821 38.000 -0.064 0.000 1.064 27 I HN 0.491 nan 8.210 nan 0.000 0.414 28 S N 0.387 116.065 115.700 -0.036 0.000 2.368 28 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 28 S C 1.953 176.542 174.600 -0.019 0.000 1.030 28 S CA 1.878 60.065 58.200 -0.023 0.000 0.999 28 S CB -0.073 63.113 63.200 -0.023 0.000 0.844 28 S HN 0.438 nan 8.310 nan 0.000 0.459 29 E N 1.027 121.213 120.200 -0.023 0.000 2.072 29 E HA 0.029 4.379 4.350 -0.001 0.000 0.191 29 E C 1.947 178.538 176.600 -0.016 0.000 0.985 29 E CA 1.386 57.775 56.400 -0.019 0.000 0.801 29 E CB -0.571 29.116 29.700 -0.022 0.000 0.750 29 E HN 0.497 nan 8.360 nan 0.000 0.452 30 A N -0.363 122.446 122.820 -0.018 0.000 1.897 30 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 30 A C 2.438 180.016 177.584 -0.010 0.000 1.181 30 A CA 2.279 54.307 52.037 -0.015 0.000 0.620 30 A CB -0.946 18.044 19.000 -0.017 0.000 0.821 30 A HN 0.463 nan 8.150 nan 0.000 0.443 31 T N -5.304 109.245 114.554 -0.009 0.000 3.037 31 T HA 0.406 4.756 4.350 -0.001 0.000 0.251 31 T C 1.495 176.193 174.700 -0.003 0.000 1.079 31 T CA 1.144 63.241 62.100 -0.004 0.000 1.067 31 T CB 0.260 69.126 68.868 -0.002 0.000 0.948 31 T HN 1.708 nan 8.240 nan 0.000 0.496 32 G N 1.294 110.091 108.800 -0.005 0.000 2.179 32 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.260 32 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.260 32 G C -0.151 174.748 174.900 -0.001 0.000 0.977 32 G CA 0.039 45.137 45.100 -0.003 0.000 0.641 32 G HN 0.588 nan 8.290 nan 0.000 0.533 33 E N 1.728 121.928 120.200 0.000 0.000 2.313 33 E HA 0.359 4.708 4.350 -0.001 0.000 0.276 33 E C -1.964 174.639 176.600 0.004 0.000 1.031 33 E CA -1.559 54.843 56.400 0.005 0.000 0.857 33 E CB 1.619 31.325 29.700 0.010 0.000 1.040 33 E HN 0.317 nan 8.360 nan 0.000 0.408 34 P HA 0.192 nan 4.420 nan 0.000 0.276 34 P C 0.336 177.643 177.300 0.012 0.000 1.252 34 P CA -0.302 62.802 63.100 0.007 0.000 0.802 34 P CB 1.012 32.717 31.700 0.009 0.000 1.035 35 R N 0.346 120.852 120.500 0.010 0.000 2.139 35 R HA -0.177 4.162 4.340 -0.001 0.000 0.243 35 R C 2.114 178.434 176.300 0.033 0.000 1.145 35 R CA 1.755 57.864 56.100 0.016 0.000 0.976 35 R CB -0.453 29.853 30.300 0.011 0.000 0.866 35 R HN 0.596 nan 8.270 nan 0.000 0.449 36 E N 0.151 120.369 120.200 0.030 0.000 2.209 36 E HA -0.135 4.214 4.350 -0.001 0.000 0.196 36 E C 0.617 177.246 176.600 0.048 0.000 0.993 36 E CA 0.807 57.230 56.400 0.038 0.000 0.819 36 E CB 0.053 29.769 29.700 0.028 0.000 0.745 36 E HN 0.343 nan 8.360 nan 0.000 0.477 37 N N -0.019 118.708 118.700 0.044 0.000 2.235 37 N HA 0.171 4.911 4.740 -0.001 0.000 0.209 37 N C -0.445 175.106 175.510 0.069 0.000 1.122 37 N CA 0.281 53.360 53.050 0.049 0.000 0.845 37 N CB 0.715 39.221 38.487 0.033 0.000 1.004 37 N HN 0.079 nan 8.380 nan 0.000 0.499 38 I N 0.209 120.829 120.570 0.084 0.000 2.509 38 I HA 0.352 4.522 4.170 -0.001 0.000 0.293 38 I C -0.997 175.229 176.117 0.183 0.000 1.020 38 I CA -1.091 60.272 61.300 0.105 0.000 1.088 38 I CB 1.803 39.829 38.000 0.045 0.000 1.267 38 I HN -0.169 nan 8.210 nan 0.000 0.430 39 F N 7.347 127.338 119.950 0.069 0.000 2.508 39 F HA 0.687 5.213 4.527 -0.002 0.000 0.325 39 F C -1.611 174.299 175.800 0.184 0.000 1.090 39 F CA -0.917 57.140 58.000 0.094 0.000 0.945 39 F CB 1.591 40.626 39.000 0.057 0.000 1.156 39 F HN 0.283 nan 8.300 nan 0.000 0.463 40 F N 6.774 126.102 119.950 -1.037 0.000 2.561 40 F HA 0.697 5.224 4.527 -0.000 0.000 0.313 40 F C -2.110 173.133 175.800 -0.929 0.000 1.126 40 F CA -1.297 56.264 58.000 -0.731 0.000 0.918 40 F CB 1.488 40.281 39.000 -0.346 0.000 1.199 40 F HN 0.420 nan 8.300 nan 0.000 0.444 41 V N 7.709 127.013 119.914 -1.016 0.000 2.638 41 V HA 0.605 4.724 4.120 -0.001 0.000 0.306 41 V C -0.992 174.586 176.094 -0.860 0.000 1.052 41 V CA -0.654 61.151 62.300 -0.824 0.000 0.885 41 V CB 1.931 33.596 31.823 -0.264 0.000 0.999 41 V HN 0.694 nan 8.190 nan 0.000 0.424 42 I N 7.016 127.141 120.570 -0.741 0.000 2.353 42 I HA 0.563 4.733 4.170 -0.001 0.000 0.293 42 I C 0.156 176.117 176.117 -0.260 0.000 0.992 42 I CA -0.460 60.561 61.300 -0.464 0.000 1.268 42 I CB 1.364 39.129 38.000 -0.391 0.000 1.387 42 I HN 0.479 nan 8.210 nan 0.000 0.478 43 R N 5.718 126.114 120.500 -0.172 0.000 2.393 43 R HA 0.476 4.815 4.340 -0.001 0.000 0.315 43 R C -0.955 175.259 176.300 -0.144 0.000 0.952 43 R CA -0.710 55.311 56.100 -0.131 0.000 0.842 43 R CB 1.806 32.061 30.300 -0.075 0.000 1.163 43 R HN 0.577 nan 8.270 nan 0.000 0.450 44 E N 0.869 120.902 120.200 -0.278 0.000 2.202 44 E HA 0.599 4.949 4.350 -0.001 0.000 0.272 44 E C -0.216 176.086 176.600 -0.496 0.000 0.951 44 E CA -0.782 55.306 56.400 -0.519 0.000 0.813 44 E CB 2.250 31.304 29.700 -1.077 0.000 1.151 44 E HN 0.702 nan 8.360 nan 0.000 0.398 45 G N 0.438 109.123 108.800 -0.191 0.000 2.682 45 G HA2 0.387 4.346 3.960 -0.001 0.000 0.290 45 G HA3 0.387 4.346 3.960 -0.001 0.000 0.290 45 G C -0.712 174.471 174.900 0.473 0.000 1.425 45 G CA -0.757 44.453 45.100 0.184 0.000 0.807 45 G HN 0.486 nan 8.290 nan 0.000 0.482 46 S N -0.782 115.191 115.700 0.454 0.000 2.600 46 S HA 0.446 4.916 4.470 -0.001 0.000 0.265 46 S C 1.781 176.615 174.600 0.390 0.000 1.325 46 S CA 0.442 58.864 58.200 0.369 0.000 1.002 46 S CB 1.227 64.570 63.200 0.237 0.000 0.921 46 S HN 1.556 nan 8.310 nan 0.000 0.554 47 G N 0.612 109.587 108.800 0.292 0.000 2.469 47 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 47 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 47 G C 1.133 176.235 174.900 0.337 0.000 1.150 47 G CA 0.936 46.207 45.100 0.285 0.000 0.763 47 G HN 0.732 nan 8.290 nan 0.000 0.561 48 I N 1.352 122.079 120.570 0.263 0.000 2.530 48 I HA -0.121 4.049 4.170 -0.001 0.000 0.257 48 I C 1.603 177.916 176.117 0.326 0.000 1.179 48 I CA 0.911 62.378 61.300 0.278 0.000 1.440 48 I CB -0.134 37.949 38.000 0.138 0.000 1.087 48 I HN 0.011 nan 8.210 nan 0.000 0.440 49 N N -0.232 118.600 118.700 0.220 0.000 2.521 49 N HA 0.024 4.763 4.740 -0.001 0.000 0.188 49 N C -0.574 174.765 175.510 -0.286 0.000 1.146 49 N CA 0.519 53.555 53.050 -0.023 0.000 0.893 49 N CB -0.086 38.318 38.487 -0.138 0.000 0.975 49 N HN 0.212 nan 8.380 nan 0.000 0.451 50 F N -0.289 119.675 119.950 0.023 0.000 2.507 50 F HA 0.450 4.978 4.527 0.001 0.000 0.325 50 F C -0.089 175.635 175.800 -0.127 0.000 1.116 50 F CA -0.998 56.976 58.000 -0.044 0.000 0.930 50 F CB 1.697 40.688 39.000 -0.015 0.000 1.146 50 F HN -0.400 nan 8.300 nan 0.000 0.447 51 V N 3.154 123.031 119.914 -0.063 0.000 2.443 51 V HA 0.554 4.673 4.120 -0.001 0.000 0.293 51 V C -0.813 175.218 176.094 -0.105 0.000 1.021 51 V CA -0.636 61.552 62.300 -0.187 0.000 0.848 51 V CB 1.534 33.135 31.823 -0.370 0.000 0.998 51 V HN 0.724 nan 8.190 nan 0.000 0.424 52 Q N 2.540 122.281 119.800 -0.097 0.000 2.372 52 Q HA 0.510 4.849 4.340 -0.001 0.000 0.273 52 Q C 0.018 175.894 176.000 -0.205 0.000 1.078 52 Q CA -0.430 55.229 55.803 -0.240 0.000 0.806 52 Q CB 1.025 29.579 28.738 -0.307 0.000 1.332 52 Q HN 0.828 nan 8.270 nan 0.000 0.435 53 H N 2.369 121.443 119.070 0.008 0.000 2.776 53 H HA -0.252 4.304 4.556 -0.001 0.000 0.300 53 H C 0.791 176.125 175.328 0.010 0.000 1.161 53 H CA 1.340 57.394 56.048 0.010 0.000 1.147 53 H CB -1.715 28.056 29.762 0.016 0.000 1.366 53 H HN 1.149 nan 8.280 nan 0.000 0.397 54 G N -0.291 108.538 108.800 0.049 0.000 2.184 54 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.264 54 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.264 54 G C 0.022 174.951 174.900 0.048 0.000 0.975 54 G CA 0.765 45.887 45.100 0.036 0.000 0.642 54 G HN 0.592 nan 8.290 nan 0.000 0.536 55 E N 0.402 120.640 120.200 0.064 0.000 2.212 55 E HA 0.491 4.840 4.350 -0.001 0.000 0.268 55 E C -0.179 176.467 176.600 0.077 0.000 0.902 55 E CA -0.891 55.575 56.400 0.111 0.000 0.779 55 E CB 1.056 30.835 29.700 0.132 0.000 1.172 55 E HN 0.460 nan 8.360 nan 0.000 0.409 56 H N 2.244 121.358 119.070 0.074 0.000 2.764 56 H HA 0.130 4.687 4.556 0.002 0.000 0.341 56 H C 0.141 175.529 175.328 0.101 0.000 1.072 56 H CA 0.031 56.132 56.048 0.088 0.000 1.444 56 H CB 0.716 30.522 29.762 0.073 0.000 1.458 56 H HN 0.245 nan 8.280 nan 0.000 0.572 57 L N 5.147 126.499 121.223 0.216 0.000 2.436 57 L HA 0.166 4.506 4.340 -0.001 0.000 0.265 57 L C -1.684 175.282 176.870 0.161 0.000 1.168 57 L CA -1.800 53.140 54.840 0.166 0.000 0.815 57 L CB 0.426 42.567 42.059 0.137 0.000 1.109 57 L HN 0.422 nan 8.230 nan 0.000 0.462 58 P HA 0.112 nan 4.420 nan 0.000 0.276 58 P C -1.091 176.273 177.300 0.106 0.000 1.261 58 P CA -0.630 62.529 63.100 0.097 0.000 0.800 58 P CB 0.598 32.336 31.700 0.063 0.000 1.066 59 D N -0.374 120.085 120.400 0.098 0.000 2.423 59 D HA -0.020 4.620 4.640 -0.001 0.000 0.238 59 D C -0.009 176.360 176.300 0.116 0.000 1.142 59 D CA 0.442 54.513 54.000 0.119 0.000 0.884 59 D CB -0.112 40.745 40.800 0.096 0.000 1.199 59 D HN 0.312 nan 8.370 nan 0.000 0.438 60 Y N 1.393 121.706 120.300 0.022 0.000 2.610 60 Y HA 0.199 4.747 4.550 -0.002 0.000 0.332 60 Y C -0.536 175.369 175.900 0.008 0.000 1.201 60 Y CA 0.016 58.116 58.100 -0.000 0.000 1.465 60 Y CB 0.471 38.924 38.460 -0.012 0.000 1.283 60 Y HN 0.008 nan 8.280 nan 0.000 0.563 61 V N 9.091 128.569 119.914 -0.728 0.000 2.407 61 V HA 0.305 4.425 4.120 -0.001 0.000 0.291 61 V C -2.131 173.406 176.094 -0.929 0.000 1.018 61 V CA -2.079 59.848 62.300 -0.622 0.000 0.842 61 V CB 1.216 32.870 31.823 -0.283 0.000 0.996 61 V HN 0.755 nan 8.190 nan 0.000 0.426 62 P HA 0.334 nan 4.420 nan 0.000 0.263 62 P C 0.525 177.706 177.300 -0.199 0.000 1.175 62 P CA 1.519 64.409 63.100 -0.351 0.000 0.761 62 P CB 0.297 31.939 31.700 -0.098 0.000 0.794 63 G N 0.000 108.746 108.800 -0.089 0.000 5.446 63 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 63 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 63 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 63 G HN 0.000 nan 8.290 nan 0.000 0.925