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 3ej7_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMAYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPD 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 0.000 177.378 177.300 0.130 0.000 1.155 1 P CA 0.000 63.145 63.100 0.075 0.000 0.800 1 P CB 0.000 31.735 31.700 0.058 0.000 0.726 2 M N 1.538 121.223 119.600 0.141 0.000 2.327 2 M HA 0.575 5.063 4.480 0.014 0.000 0.298 2 M C -1.058 175.373 176.300 0.219 0.000 1.065 2 M CA -0.280 55.165 55.300 0.242 0.000 0.916 2 M CB 1.961 34.683 32.600 0.203 0.000 1.630 2 M HN 0.122 nan 8.290 nan 0.000 0.442 3 I N 1.596 122.338 120.570 0.286 0.000 2.608 3 I HA 0.750 4.928 4.170 0.014 0.000 0.295 3 I C -0.400 175.933 176.117 0.360 0.000 1.049 3 I CA -0.648 60.815 61.300 0.272 0.000 1.063 3 I CB 1.926 40.048 38.000 0.204 0.000 1.248 3 I HN 0.812 nan 8.210 nan 0.000 0.424 4 S N 3.420 119.281 115.700 0.269 0.000 2.548 4 S HA 0.636 5.114 4.470 0.014 0.000 0.286 4 S C -0.949 173.776 174.600 0.209 0.000 1.098 4 S CA -0.716 57.587 58.200 0.171 0.000 0.930 4 S CB 2.136 65.397 63.200 0.102 0.000 1.070 4 S HN 0.769 nan 8.310 nan 0.000 0.480 5 C N 2.134 121.503 119.300 0.115 0.000 2.344 5 C HA 0.612 5.081 4.460 0.014 0.000 0.326 5 C C -1.162 173.855 174.990 0.046 0.000 1.201 5 C CA -0.427 58.673 59.018 0.137 0.000 1.410 5 C CB -0.702 27.189 27.740 0.253 0.000 2.070 5 C HN 1.006 nan 8.230 nan 0.000 0.445 6 D N 6.631 127.086 120.400 0.092 0.000 2.317 6 D HA 0.628 5.277 4.640 0.014 0.000 0.234 6 D C 0.089 176.497 176.300 0.181 0.000 1.112 6 D CA 0.349 54.442 54.000 0.154 0.000 0.840 6 D CB 0.941 41.856 40.800 0.191 0.000 1.078 6 D HN 0.784 nan 8.370 nan 0.000 0.486 7 M N 0.108 119.754 119.600 0.077 0.000 2.622 7 M HA 0.767 5.256 4.480 0.014 0.000 0.276 7 M C -1.347 174.692 176.300 -0.435 0.000 1.265 7 M CA -1.348 53.803 55.300 -0.250 0.000 0.850 7 M CB 1.675 34.184 32.600 -0.151 0.000 1.720 7 M HN 0.216 nan 8.290 nan 0.000 0.465 8 A N 1.236 123.650 122.820 -0.677 0.000 2.462 8 A HA 0.441 4.769 4.320 0.014 0.000 0.243 8 A C -0.840 176.652 177.584 -0.154 0.000 1.076 8 A CA -0.058 51.720 52.037 -0.432 0.000 0.773 8 A CB -0.260 18.533 19.000 -0.346 0.000 1.010 8 A HN 0.657 nan 8.150 nan 0.000 0.493 9 Y N 0.455 120.744 120.300 -0.017 0.000 2.861 9 Y HA 0.222 4.779 4.550 0.011 0.000 0.344 9 Y C 1.744 177.632 175.900 -0.020 0.000 1.272 9 Y CA 1.966 60.067 58.100 0.001 0.000 1.502 9 Y CB 0.406 38.882 38.460 0.026 0.000 1.333 9 Y HN 1.181 nan 8.280 nan 0.000 0.634 10 G N 0.693 109.610 108.800 0.194 0.000 2.336 10 G HA2 -0.180 3.788 3.960 0.014 0.000 0.194 10 G HA3 -0.180 3.788 3.960 0.014 0.000 0.194 10 G C -0.038 174.894 174.900 0.054 0.000 0.999 10 G CA -0.826 44.330 45.100 0.094 0.000 0.669 10 G HN 0.447 nan 8.290 nan 0.000 0.482 11 R N 2.343 122.870 120.500 0.045 0.000 2.491 11 R HA 0.533 4.882 4.340 0.014 0.000 0.283 11 R C 1.220 177.539 176.300 0.032 0.000 1.072 11 R CA 0.428 56.544 56.100 0.026 0.000 1.048 11 R CB 0.267 30.575 30.300 0.014 0.000 0.983 11 R HN 0.509 nan 8.270 nan 0.000 0.450 12 T N -1.442 113.126 114.554 0.023 0.000 2.828 12 T HA 0.090 4.449 4.350 0.014 0.000 0.290 12 T C 0.555 175.268 174.700 0.022 0.000 1.019 12 T CA -0.760 61.352 62.100 0.021 0.000 1.031 12 T CB 0.709 69.586 68.868 0.015 0.000 1.001 12 T HN 0.383 nan 8.240 nan 0.000 0.531 13 D N 0.720 121.132 120.400 0.020 0.000 2.178 13 D HA -0.054 4.594 4.640 0.014 0.000 0.201 13 D C 1.973 178.284 176.300 0.019 0.000 0.980 13 D CA 1.237 55.249 54.000 0.019 0.000 0.842 13 D CB -0.205 40.605 40.800 0.016 0.000 0.948 13 D HN 0.754 nan 8.370 nan 0.000 0.472 14 E N 0.619 120.828 120.200 0.015 0.000 2.077 14 E HA -0.156 4.202 4.350 0.014 0.000 0.193 14 E C 2.126 178.735 176.600 0.015 0.000 0.989 14 E CA 0.868 57.276 56.400 0.013 0.000 0.800 14 E CB -0.192 29.513 29.700 0.009 0.000 0.746 14 E HN 0.370 nan 8.360 nan 0.000 0.452 15 Q N 0.512 120.321 119.800 0.016 0.000 2.084 15 Q HA -0.130 4.218 4.340 0.014 0.000 0.202 15 Q C 1.997 178.015 176.000 0.030 0.000 0.978 15 Q CA 1.280 57.093 55.803 0.017 0.000 0.844 15 Q CB -0.075 28.672 28.738 0.014 0.000 0.898 15 Q HN 0.181 nan 8.270 nan 0.000 0.426 16 K N 0.320 120.743 120.400 0.039 0.000 2.097 16 K HA -0.109 4.219 4.320 0.014 0.000 0.205 16 K C 2.100 178.749 176.600 0.081 0.000 1.050 16 K CA 0.966 57.293 56.287 0.067 0.000 0.938 16 K CB -0.032 32.496 32.500 0.046 0.000 0.718 16 K HN 0.100 nan 8.250 nan 0.000 0.442 17 R N 0.511 121.040 120.500 0.048 0.000 2.081 17 R HA -0.091 4.257 4.340 0.014 0.000 0.235 17 R C 2.444 178.756 176.300 0.020 0.000 1.131 17 R CA 1.282 57.404 56.100 0.037 0.000 0.960 17 R CB -0.424 29.889 30.300 0.022 0.000 0.856 17 R HN 0.182 nan 8.270 nan 0.000 0.436 18 A N 1.474 124.302 122.820 0.013 0.000 1.883 18 A HA -0.194 4.134 4.320 0.014 0.000 0.217 18 A C 2.124 179.698 177.584 -0.016 0.000 1.186 18 A CA 1.314 53.350 52.037 -0.003 0.000 0.624 18 A CB -0.612 18.386 19.000 -0.002 0.000 0.822 18 A HN 0.257 nan 8.150 nan 0.000 0.444 19 L N 0.823 122.047 121.223 0.001 0.000 2.012 19 L HA -0.187 4.161 4.340 0.014 0.000 0.210 19 L C 2.791 179.593 176.870 -0.112 0.000 1.073 19 L CA 3.003 57.832 54.840 -0.019 0.000 0.748 19 L CB -0.659 41.439 42.059 0.064 0.000 0.891 19 L HN 0.539 nan 8.230 nan 0.000 0.431 20 S N -0.669 115.002 115.700 -0.048 0.000 2.357 20 S HA -0.076 4.403 4.470 0.014 0.000 0.221 20 S C 2.166 176.669 174.600 -0.162 0.000 1.031 20 S CA 0.781 58.883 58.200 -0.163 0.000 0.982 20 S CB -1.039 62.228 63.200 0.111 0.000 0.853 20 S HN 0.519 nan 8.310 nan 0.000 0.458 21 A N 2.015 124.790 122.820 -0.076 0.000 1.883 21 A HA 0.131 4.460 4.320 0.014 0.000 0.217 21 A C 2.423 179.954 177.584 -0.087 0.000 1.186 21 A CA 1.865 53.863 52.037 -0.065 0.000 0.624 21 A CB -1.870 17.109 19.000 -0.034 0.000 0.822 21 A HN 0.697 nan 8.150 nan 0.000 0.444 22 G N -0.369 108.374 108.800 -0.095 0.000 2.421 22 G HA2 -0.135 3.833 3.960 0.014 0.000 0.216 22 G HA3 -0.135 3.833 3.960 0.014 0.000 0.216 22 G C 1.577 176.399 174.900 -0.130 0.000 1.171 22 G CA 1.007 46.050 45.100 -0.094 0.000 0.775 22 G HN 0.430 nan 8.290 nan 0.000 0.543 23 L N -0.425 120.672 121.223 -0.210 0.000 2.017 23 L HA -0.041 4.308 4.340 0.014 0.000 0.208 23 L C 2.799 179.542 176.870 -0.212 0.000 1.073 23 L CA 0.378 55.061 54.840 -0.261 0.000 0.745 23 L CB -0.440 41.324 42.059 -0.491 0.000 0.894 23 L HN 0.127 nan 8.230 nan 0.000 0.432 24 L N -0.281 120.816 121.223 -0.211 0.000 2.083 24 L HA -0.170 4.178 4.340 0.014 0.000 0.209 24 L C 2.712 179.532 176.870 -0.083 0.000 1.083 24 L CA 1.556 56.317 54.840 -0.132 0.000 0.752 24 L CB -0.832 41.165 42.059 -0.102 0.000 0.899 24 L HN 0.194 nan 8.230 nan 0.000 0.433 25 R N -0.172 120.281 120.500 -0.078 0.000 2.073 25 R HA -0.145 4.204 4.340 0.014 0.000 0.234 25 R C 2.242 178.512 176.300 -0.050 0.000 1.134 25 R CA 2.030 58.098 56.100 -0.053 0.000 0.952 25 R CB -0.245 30.027 30.300 -0.047 0.000 0.850 25 R HN 0.350 nan 8.270 nan 0.000 0.433 26 V N -1.189 118.688 119.914 -0.061 0.000 2.427 26 V HA -0.130 3.998 4.120 0.014 0.000 0.248 26 V C 2.131 178.199 176.094 -0.044 0.000 1.051 26 V CA 1.354 63.624 62.300 -0.050 0.000 1.048 26 V CB -0.536 31.256 31.823 -0.053 0.000 0.666 26 V HN 0.136 nan 8.190 nan 0.000 0.456 27 I N 1.256 121.793 120.570 -0.055 0.000 2.286 27 I HA -0.142 4.036 4.170 0.014 0.000 0.245 27 I C 2.937 179.039 176.117 -0.025 0.000 1.104 27 I CA 1.975 63.251 61.300 -0.039 0.000 1.397 27 I CB -0.619 37.354 38.000 -0.046 0.000 1.072 27 I HN 0.405 nan 8.210 nan 0.000 0.417 28 S N -0.040 115.644 115.700 -0.027 0.000 2.359 28 S HA -0.263 4.215 4.470 0.014 0.000 0.224 28 S C 2.209 176.800 174.600 -0.014 0.000 1.035 28 S CA 1.726 59.916 58.200 -0.016 0.000 1.018 28 S CB -0.342 62.847 63.200 -0.018 0.000 0.876 28 S HN 0.478 nan 8.310 nan 0.000 0.448 29 E N 0.537 120.726 120.200 -0.018 0.000 2.106 29 E HA -0.061 4.297 4.350 0.014 0.000 0.192 29 E C 2.128 178.721 176.600 -0.012 0.000 0.984 29 E CA 1.092 57.483 56.400 -0.015 0.000 0.806 29 E CB -0.360 29.330 29.700 -0.017 0.000 0.750 29 E HN 0.590 nan 8.360 nan 0.000 0.458 30 A N -0.176 122.636 122.820 -0.014 0.000 1.929 30 A HA -0.076 4.253 4.320 0.014 0.000 0.216 30 A C 2.346 179.926 177.584 -0.006 0.000 1.176 30 A CA 1.776 53.807 52.037 -0.010 0.000 0.628 30 A CB -0.528 18.464 19.000 -0.012 0.000 0.816 30 A HN 0.257 nan 8.150 nan 0.000 0.444 31 T N -1.934 112.617 114.554 -0.005 0.000 3.044 31 T HA 0.335 4.694 4.350 0.014 0.000 0.255 31 T C 1.382 176.082 174.700 0.001 0.000 1.073 31 T CA 1.360 63.460 62.100 -0.001 0.000 1.125 31 T CB -0.086 68.783 68.868 0.001 0.000 0.908 31 T HN 1.365 nan 8.240 nan 0.000 0.480 32 G N 1.659 110.458 108.800 -0.001 0.000 2.162 32 G HA2 -0.197 3.771 3.960 0.014 0.000 0.260 32 G HA3 -0.197 3.771 3.960 0.014 0.000 0.260 32 G C -0.067 174.834 174.900 0.003 0.000 0.976 32 G CA 0.056 45.157 45.100 0.000 0.000 0.655 32 G HN 0.477 nan 8.290 nan 0.000 0.533 33 E N 1.393 121.596 120.200 0.005 0.000 2.301 33 E HA 0.346 4.704 4.350 0.014 0.000 0.275 33 E C -2.048 174.557 176.600 0.008 0.000 1.030 33 E CA -1.677 54.729 56.400 0.009 0.000 0.852 33 E CB 1.450 31.159 29.700 0.014 0.000 1.060 33 E HN 0.223 nan 8.360 nan 0.000 0.401 34 P HA 0.086 nan 4.420 nan 0.000 0.269 34 P C 0.420 177.727 177.300 0.012 0.000 1.215 34 P CA -0.011 63.095 63.100 0.009 0.000 0.780 34 P CB 0.840 32.547 31.700 0.012 0.000 0.898 35 R N 0.998 121.502 120.500 0.007 0.000 2.117 35 R HA -0.185 4.163 4.340 0.014 0.000 0.243 35 R C 1.704 178.017 176.300 0.022 0.000 1.143 35 R CA 1.705 57.808 56.100 0.006 0.000 0.968 35 R CB -0.394 29.904 30.300 -0.003 0.000 0.863 35 R HN 0.530 nan 8.270 nan 0.000 0.444 36 E N 0.065 120.281 120.200 0.026 0.000 2.409 36 E HA -0.101 4.258 4.350 0.014 0.000 0.198 36 E C 0.691 177.324 176.600 0.055 0.000 1.024 36 E CA 0.706 57.129 56.400 0.039 0.000 0.861 36 E CB -0.006 29.714 29.700 0.032 0.000 0.788 36 E HN 0.251 nan 8.360 nan 0.000 0.521 37 N N -0.253 118.478 118.700 0.051 0.000 2.230 37 N HA 0.147 4.895 4.740 0.014 0.000 0.202 37 N C -0.540 175.021 175.510 0.085 0.000 1.119 37 N CA 0.140 53.227 53.050 0.061 0.000 0.851 37 N CB 0.608 39.120 38.487 0.042 0.000 0.990 37 N HN 0.143 nan 8.380 nan 0.000 0.497 38 I N 1.116 121.739 120.570 0.090 0.000 2.371 38 I HA 0.212 4.390 4.170 0.014 0.000 0.282 38 I C -0.583 175.634 176.117 0.166 0.000 1.031 38 I CA -0.906 60.457 61.300 0.106 0.000 1.180 38 I CB 0.598 38.624 38.000 0.043 0.000 1.336 38 I HN -0.106 nan 8.210 nan 0.000 0.467 39 F N 7.942 127.938 119.950 0.077 0.000 2.396 39 F HA 0.523 5.055 4.527 0.009 0.000 0.343 39 F C -1.068 174.847 175.800 0.191 0.000 1.104 39 F CA -0.354 57.708 58.000 0.103 0.000 1.161 39 F CB 0.826 39.865 39.000 0.065 0.000 1.146 39 F HN 0.290 nan 8.300 nan 0.000 0.522 40 F N 7.403 126.878 119.950 -0.792 0.000 2.539 40 F HA 0.610 5.143 4.527 0.010 0.000 0.318 40 F C -1.905 173.430 175.800 -0.773 0.000 1.135 40 F CA -1.238 56.438 58.000 -0.541 0.000 0.915 40 F CB 1.361 40.202 39.000 -0.264 0.000 1.176 40 F HN 0.381 nan 8.300 nan 0.000 0.440 41 V N 7.855 127.279 119.914 -0.816 0.000 2.604 41 V HA 0.620 4.748 4.120 0.014 0.000 0.305 41 V C -0.921 174.672 176.094 -0.836 0.000 1.043 41 V CA -0.642 61.230 62.300 -0.714 0.000 0.888 41 V CB 1.843 33.552 31.823 -0.189 0.000 0.995 41 V HN 0.687 nan 8.190 nan 0.000 0.429 42 I N 7.051 127.196 120.570 -0.709 0.000 2.377 42 I HA 0.574 4.752 4.170 0.014 0.000 0.293 42 I C 0.074 176.049 176.117 -0.237 0.000 0.987 42 I CA -0.512 60.510 61.300 -0.464 0.000 1.185 42 I CB 1.496 39.267 38.000 -0.381 0.000 1.341 42 I HN 0.504 nan 8.210 nan 0.000 0.455 43 R N 5.658 126.069 120.500 -0.149 0.000 2.393 43 R HA 0.485 4.833 4.340 0.014 0.000 0.315 43 R C -0.959 175.277 176.300 -0.106 0.000 0.952 43 R CA -0.702 55.337 56.100 -0.102 0.000 0.842 43 R CB 1.893 32.161 30.300 -0.053 0.000 1.163 43 R HN 0.569 nan 8.270 nan 0.000 0.450 44 E N 0.827 120.887 120.200 -0.233 0.000 2.202 44 E HA 0.583 4.942 4.350 0.014 0.000 0.272 44 E C -0.278 175.970 176.600 -0.587 0.000 0.951 44 E CA -0.817 55.290 56.400 -0.488 0.000 0.813 44 E CB 2.275 31.455 29.700 -0.867 0.000 1.151 44 E HN 0.686 nan 8.360 nan 0.000 0.398 45 G N 0.386 108.992 108.800 -0.324 0.000 2.694 45 G HA2 0.413 4.381 3.960 0.014 0.000 0.290 45 G HA3 0.413 4.381 3.960 0.014 0.000 0.290 45 G C -0.686 174.429 174.900 0.358 0.000 1.386 45 G CA -0.699 44.423 45.100 0.037 0.000 0.872 45 G HN 0.472 nan 8.290 nan 0.000 0.475 46 S N -0.795 115.177 115.700 0.452 0.000 2.645 46 S HA 0.501 4.979 4.470 0.014 0.000 0.266 46 S C 1.777 176.601 174.600 0.372 0.000 1.258 46 S CA 0.421 58.863 58.200 0.404 0.000 0.990 46 S CB 1.232 64.596 63.200 0.273 0.000 0.967 46 S HN 1.475 nan 8.310 nan 0.000 0.556 47 G N 0.624 109.586 108.800 0.272 0.000 2.469 47 G HA2 -0.225 3.743 3.960 0.014 0.000 0.219 47 G HA3 -0.225 3.743 3.960 0.014 0.000 0.219 47 G C 1.152 176.229 174.900 0.295 0.000 1.150 47 G CA 0.992 46.246 45.100 0.257 0.000 0.763 47 G HN 0.722 nan 8.290 nan 0.000 0.561 48 I N 1.352 122.055 120.570 0.222 0.000 2.423 48 I HA -0.104 4.074 4.170 0.014 0.000 0.254 48 I C 1.570 177.850 176.117 0.271 0.000 1.151 48 I CA 0.878 62.308 61.300 0.216 0.000 1.421 48 I CB -0.172 37.878 38.000 0.082 0.000 1.079 48 I HN 0.010 nan 8.210 nan 0.000 0.431 49 N N -0.286 118.520 118.700 0.177 0.000 2.461 49 N HA 0.047 4.795 4.740 0.014 0.000 0.188 49 N C -0.609 174.709 175.510 -0.319 0.000 1.134 49 N CA 0.442 53.461 53.050 -0.051 0.000 0.878 49 N CB -0.056 38.339 38.487 -0.153 0.000 0.972 49 N HN 0.211 nan 8.380 nan 0.000 0.456 50 F N -0.586 119.395 119.950 0.053 0.000 2.540 50 F HA 0.459 4.993 4.527 0.012 0.000 0.317 50 F C -0.106 175.640 175.800 -0.090 0.000 1.104 50 F CA -0.994 56.998 58.000 -0.013 0.000 0.913 50 F CB 1.862 40.862 39.000 0.001 0.000 1.170 50 F HN -0.408 nan 8.300 nan 0.000 0.450 51 V N 2.608 122.533 119.914 0.018 0.000 2.443 51 V HA 0.424 4.552 4.120 0.014 0.000 0.293 51 V C -0.782 175.319 176.094 0.011 0.000 1.021 51 V CA -0.728 61.505 62.300 -0.111 0.000 0.848 51 V CB 1.587 33.230 31.823 -0.298 0.000 0.998 51 V HN 0.734 nan 8.190 nan 0.000 0.424 52 E N 2.276 122.505 120.200 0.048 0.000 2.246 52 E HA 0.483 4.842 4.350 0.014 0.000 0.266 52 E C -0.312 176.370 176.600 0.137 0.000 0.880 52 E CA -0.941 55.510 56.400 0.085 0.000 0.762 52 E CB 1.425 31.176 29.700 0.084 0.000 1.180 52 E HN 0.843 nan 8.360 nan 0.000 0.416 53 H N 2.036 121.108 119.070 0.002 0.000 2.713 53 H HA -0.257 4.307 4.556 0.014 0.000 0.311 53 H C 0.817 176.145 175.328 0.001 0.000 1.175 53 H CA 1.493 57.542 56.048 0.002 0.000 1.143 53 H CB -1.096 28.669 29.762 0.005 0.000 1.434 53 H HN 0.966 nan 8.280 nan 0.000 0.418 54 G N -0.566 108.236 108.800 0.003 0.000 2.159 54 G HA2 -0.277 3.691 3.960 0.014 0.000 0.256 54 G HA3 -0.277 3.691 3.960 0.014 0.000 0.256 54 G C 0.029 174.940 174.900 0.019 0.000 0.977 54 G CA 0.366 45.459 45.100 -0.012 0.000 0.652 54 G HN 0.638 nan 8.290 nan 0.000 0.531 55 E N -0.243 119.976 120.200 0.032 0.000 2.331 55 E HA 0.307 4.665 4.350 0.014 0.000 0.275 55 E C -0.500 176.124 176.600 0.040 0.000 0.895 55 E CA -0.850 55.587 56.400 0.062 0.000 0.753 55 E CB 1.159 30.918 29.700 0.098 0.000 1.216 55 E HN 0.405 nan 8.360 nan 0.000 0.434 56 H N 2.369 121.481 119.070 0.070 0.000 2.815 56 H HA 0.128 4.692 4.556 0.013 0.000 0.350 56 H C 0.226 175.606 175.328 0.087 0.000 1.080 56 H CA 0.450 56.549 56.048 0.085 0.000 1.433 56 H CB 0.702 30.504 29.762 0.067 0.000 1.432 56 H HN 0.266 nan 8.280 nan 0.000 0.592 57 L N 4.935 126.288 121.223 0.217 0.000 2.395 57 L HA 0.200 4.549 4.340 0.014 0.000 0.269 57 L C -1.693 175.255 176.870 0.130 0.000 1.133 57 L CA -1.822 53.102 54.840 0.140 0.000 0.812 57 L CB 0.606 42.729 42.059 0.107 0.000 1.125 57 L HN 0.423 nan 8.230 nan 0.000 0.452 58 P HA 0.234 nan 4.420 nan 0.000 0.278 58 P C -1.235 176.103 177.300 0.062 0.000 1.266 58 P CA -0.543 62.597 63.100 0.068 0.000 0.807 58 P CB 1.194 32.921 31.700 0.046 0.000 1.094 59 D N 0.000 120.434 120.400 0.056 0.000 0.000 59 D HA 0.000 4.648 4.640 0.014 0.000 0.000 59 D CA 0.000 54.032 54.000 0.053 0.000 0.000 59 D CB 0.000 40.835 40.800 0.059 0.000 0.000 59 D HN 0.000 nan 8.370 nan 0.000 0.000