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 2qtx_1_J DATA FIRST_RESID 15 DATA SEQUENCE PNFEYARRLN GKKVKIFLRN GEVLDAEVTG VSNYEIMVKV GDRNLLVFKH DATA SEQUENCE AIDYIEY 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.323 177.300 0.039 0.000 1.155 15 P CA 0.000 63.118 63.100 0.030 0.000 0.800 15 P CB 0.000 31.720 31.700 0.033 0.000 0.726 16 N N 1.780 120.502 118.700 0.038 0.000 3.243 16 N HA 0.316 5.056 4.740 -0.000 0.000 0.310 16 N C -1.437 174.115 175.510 0.071 0.000 1.313 16 N CA 0.058 53.123 53.050 0.024 0.000 1.204 16 N CB -0.633 37.859 38.487 0.007 0.000 1.483 16 N HN 0.379 nan 8.380 nan 0.000 0.553 17 F N 0.729 120.617 119.950 -0.103 0.000 2.588 17 F HA 0.360 4.887 4.527 -0.000 0.000 0.314 17 F C -1.438 174.257 175.800 -0.174 0.000 1.134 17 F CA -0.720 57.188 58.000 -0.152 0.000 0.961 17 F CB 1.296 40.185 39.000 -0.185 0.000 1.239 17 F HN 0.194 nan 8.300 nan 0.000 0.448 18 E N 4.235 123.897 120.200 -0.897 0.000 2.343 18 E HA 0.204 4.554 4.350 -0.000 0.000 0.278 18 E C -1.101 174.976 176.600 -0.872 0.000 0.910 18 E CA -0.759 55.276 56.400 -0.608 0.000 0.757 18 E CB 1.459 31.000 29.700 -0.265 0.000 1.218 18 E HN 0.662 nan 8.360 nan 0.000 0.435 19 Y N 1.098 121.198 120.300 -0.333 0.000 2.421 19 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 19 Y C 2.467 178.227 175.900 -0.233 0.000 1.136 19 Y CA 1.433 59.399 58.100 -0.224 0.000 1.255 19 Y CB -0.190 38.269 38.460 -0.001 0.000 0.991 19 Y HN 0.801 nan 8.280 nan 0.000 0.552 20 A N 0.346 123.126 122.820 -0.067 0.000 2.019 20 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 20 A C 2.200 179.701 177.584 -0.138 0.000 1.164 20 A CA 1.360 53.346 52.037 -0.084 0.000 0.644 20 A CB -0.493 18.471 19.000 -0.061 0.000 0.805 20 A HN 0.413 nan 8.150 nan 0.000 0.449 21 R N -0.698 119.679 120.500 -0.204 0.000 2.189 21 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 21 R C 2.047 178.249 176.300 -0.163 0.000 1.092 21 R CA 0.988 56.970 56.100 -0.196 0.000 0.989 21 R CB -0.184 29.962 30.300 -0.257 0.000 0.876 21 R HN 0.478 nan 8.270 nan 0.000 0.457 22 R N 0.306 120.705 120.500 -0.168 0.000 2.280 22 R HA -0.018 4.322 4.340 -0.000 0.000 0.207 22 R C 1.449 177.670 176.300 -0.130 0.000 1.043 22 R CA 0.719 56.743 56.100 -0.127 0.000 1.006 22 R CB 0.010 30.252 30.300 -0.097 0.000 0.885 22 R HN 0.243 nan 8.270 nan 0.000 0.467 23 L N 0.434 121.572 121.223 -0.141 0.000 2.592 23 L HA 0.026 4.366 4.340 -0.000 0.000 0.227 23 L C 1.864 178.693 176.870 -0.069 0.000 1.127 23 L CA -0.118 54.652 54.840 -0.117 0.000 0.884 23 L CB -0.383 41.608 42.059 -0.113 0.000 1.065 23 L HN 0.134 nan 8.230 nan 0.000 0.457 24 N N 1.751 120.408 118.700 -0.072 0.000 2.182 24 N HA -0.169 4.571 4.740 -0.000 0.000 0.192 24 N C 1.364 176.849 175.510 -0.042 0.000 1.007 24 N CA 1.714 54.728 53.050 -0.060 0.000 0.873 24 N CB 0.104 38.553 38.487 -0.064 0.000 0.998 24 N HN 0.395 nan 8.380 nan 0.000 0.436 25 G N -0.198 108.583 108.800 -0.032 0.000 3.993 25 G HA2 0.205 4.165 3.960 -0.000 0.000 0.294 25 G HA3 0.205 4.165 3.960 -0.000 0.000 0.294 25 G C -0.034 174.860 174.900 -0.009 0.000 1.043 25 G CA -0.345 44.743 45.100 -0.021 0.000 0.839 25 G HN 0.098 nan 8.290 nan 0.000 0.516 26 K N 0.403 120.800 120.400 -0.006 0.000 2.211 26 K HA 0.504 4.824 4.320 -0.000 0.000 0.237 26 K C -0.421 176.190 176.600 0.019 0.000 1.002 26 K CA -0.924 55.371 56.287 0.014 0.000 0.885 26 K CB 1.511 34.029 32.500 0.030 0.000 1.136 26 K HN -0.174 nan 8.250 nan 0.000 0.448 27 K N 2.203 122.622 120.400 0.032 0.000 2.248 27 K HA 0.276 4.596 4.320 -0.000 0.000 0.281 27 K C -0.290 176.343 176.600 0.054 0.000 1.054 27 K CA -0.259 56.045 56.287 0.029 0.000 0.903 27 K CB 1.080 33.594 32.500 0.023 0.000 1.077 27 K HN 0.530 nan 8.250 nan 0.000 0.474 28 V N -0.415 119.525 119.914 0.044 0.000 3.167 28 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 28 V C -0.829 175.281 176.094 0.027 0.000 1.207 28 V CA -1.199 61.147 62.300 0.077 0.000 1.059 28 V CB 2.207 34.089 31.823 0.099 0.000 1.079 28 V HN 0.552 nan 8.190 nan 0.000 0.446 29 K N 1.774 122.201 120.400 0.045 0.000 2.358 29 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 29 K C -1.312 175.217 176.600 -0.119 0.000 0.956 29 K CA -0.435 55.793 56.287 -0.098 0.000 0.834 29 K CB 2.100 34.523 32.500 -0.127 0.000 1.102 29 K HN 0.633 nan 8.250 nan 0.000 0.431 30 I N 4.001 124.436 120.570 -0.225 0.000 2.312 30 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 30 I C -0.605 175.319 176.117 -0.322 0.000 1.008 30 I CA -0.689 60.520 61.300 -0.151 0.000 1.226 30 I CB 0.457 38.407 38.000 -0.084 0.000 1.371 30 I HN 0.409 nan 8.210 nan 0.000 0.468 31 F N 6.944 126.723 119.950 -0.285 0.000 2.368 31 F HA 0.368 4.895 4.527 0.000 0.000 0.362 31 F C 0.445 176.112 175.800 -0.222 0.000 1.137 31 F CA -0.511 57.278 58.000 -0.353 0.000 1.161 31 F CB 0.382 38.896 39.000 -0.810 0.000 1.265 31 F HN 0.226 nan 8.300 nan 0.000 0.530 32 L N 3.734 124.950 121.223 -0.013 0.000 2.466 32 L HA 0.321 4.661 4.340 -0.000 0.000 0.257 32 L C 1.815 178.715 176.870 0.051 0.000 1.189 32 L CA -0.651 54.201 54.840 0.020 0.000 0.813 32 L CB 0.677 42.741 42.059 0.009 0.000 1.118 32 L HN 0.604 nan 8.230 nan 0.000 0.471 33 R N 0.626 121.166 120.500 0.066 0.000 2.316 33 R HA -0.080 4.260 4.340 -0.000 0.000 0.202 33 R C 0.669 177.004 176.300 0.059 0.000 1.029 33 R CA 1.061 57.205 56.100 0.073 0.000 1.018 33 R CB -0.530 29.819 30.300 0.083 0.000 0.888 33 R HN 0.752 nan 8.270 nan 0.000 0.471 34 N N -0.038 118.691 118.700 0.049 0.000 2.230 34 N HA 0.098 4.838 4.740 -0.000 0.000 0.202 34 N C 0.979 176.510 175.510 0.035 0.000 1.119 34 N CA 0.406 53.480 53.050 0.039 0.000 0.851 34 N CB 0.856 39.363 38.487 0.033 0.000 0.990 34 N HN 0.357 nan 8.380 nan 0.000 0.497 35 G N -0.184 108.643 108.800 0.044 0.000 2.253 35 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 35 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 35 G C -0.194 174.718 174.900 0.021 0.000 0.998 35 G CA 0.193 45.322 45.100 0.048 0.000 0.621 35 G HN 0.486 nan 8.290 nan 0.000 0.524 36 E N -0.080 120.117 120.200 -0.005 0.000 2.418 36 E HA 0.405 4.755 4.350 -0.000 0.000 0.261 36 E C -0.159 176.372 176.600 -0.115 0.000 1.070 36 E CA 0.231 56.604 56.400 -0.046 0.000 0.931 36 E CB 1.430 31.106 29.700 -0.041 0.000 0.954 36 E HN 0.184 nan 8.360 nan 0.000 0.439 37 V N 4.424 124.230 119.914 -0.181 0.000 2.443 37 V HA 0.251 4.371 4.120 -0.000 0.000 0.293 37 V C -0.318 175.613 176.094 -0.273 0.000 1.021 37 V CA -0.638 61.441 62.300 -0.368 0.000 0.848 37 V CB 1.093 32.621 31.823 -0.491 0.000 0.998 37 V HN 0.461 nan 8.190 nan 0.000 0.424 38 L N 4.026 125.090 121.223 -0.265 0.000 2.264 38 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 38 L C -0.448 176.321 176.870 -0.169 0.000 1.044 38 L CA -0.576 54.161 54.840 -0.171 0.000 0.807 38 L CB 1.207 43.193 42.059 -0.122 0.000 1.192 38 L HN 0.518 nan 8.230 nan 0.000 0.425 39 D N 3.949 124.274 120.400 -0.124 0.000 2.422 39 D HA 0.467 5.107 4.640 -0.000 0.000 0.227 39 D C -0.047 176.216 176.300 -0.062 0.000 1.190 39 D CA 0.254 54.201 54.000 -0.090 0.000 0.905 39 D CB 1.407 42.166 40.800 -0.069 0.000 1.034 39 D HN 0.569 nan 8.370 nan 0.000 0.507 40 A N 2.089 124.878 122.820 -0.053 0.000 2.430 40 A HA 0.577 4.897 4.320 -0.000 0.000 0.300 40 A C -0.385 177.184 177.584 -0.025 0.000 1.124 40 A CA -0.722 51.290 52.037 -0.041 0.000 0.766 40 A CB 2.058 21.029 19.000 -0.049 0.000 1.328 40 A HN 0.257 nan 8.150 nan 0.000 0.424 41 E N 1.261 121.446 120.200 -0.025 0.000 2.129 41 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 41 E C -1.198 175.387 176.600 -0.025 0.000 0.900 41 E CA -0.380 56.010 56.400 -0.018 0.000 0.755 41 E CB 1.574 31.264 29.700 -0.017 0.000 1.117 41 E HN 0.404 nan 8.360 nan 0.000 0.410 42 V N 4.201 124.101 119.914 -0.023 0.000 2.572 42 V HA 0.046 4.166 4.120 -0.000 0.000 0.291 42 V C 1.423 177.496 176.094 -0.036 0.000 1.039 42 V CA 0.782 63.062 62.300 -0.033 0.000 1.055 42 V CB 1.010 32.812 31.823 -0.035 0.000 0.969 42 V HN 0.843 nan 8.190 nan 0.000 0.482 43 T N 0.215 114.744 114.554 -0.043 0.000 3.004 43 T HA 0.488 4.838 4.350 -0.000 0.000 0.266 43 T C 0.462 175.134 174.700 -0.047 0.000 0.986 43 T CA 0.360 62.436 62.100 -0.041 0.000 0.902 43 T CB 0.582 69.427 68.868 -0.039 0.000 1.118 43 T HN 1.108 nan 8.240 nan 0.000 0.522 44 G N 0.172 108.939 108.800 -0.056 0.000 2.616 44 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 44 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 44 G C -2.139 172.717 174.900 -0.074 0.000 1.489 44 G CA -0.552 44.510 45.100 -0.063 0.000 0.836 44 G HN 0.342 nan 8.290 nan 0.000 0.527 45 V N 1.506 121.372 119.914 -0.079 0.000 2.577 45 V HA 0.636 4.756 4.120 -0.000 0.000 0.294 45 V C 0.340 176.377 176.094 -0.096 0.000 1.052 45 V CA -0.343 61.903 62.300 -0.090 0.000 0.891 45 V CB 1.059 32.823 31.823 -0.099 0.000 1.017 45 V HN 1.267 nan 8.190 nan 0.000 0.436 46 S N 3.273 118.916 115.700 -0.095 0.000 2.718 46 S HA 0.468 4.938 4.470 -0.000 0.000 0.292 46 S C 0.886 175.397 174.600 -0.149 0.000 1.125 46 S CA -0.668 57.472 58.200 -0.101 0.000 1.013 46 S CB 0.973 64.134 63.200 -0.065 0.000 1.192 46 S HN 0.487 nan 8.310 nan 0.000 0.535 47 N N 0.246 118.808 118.700 -0.229 0.000 2.120 47 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 47 N C 0.779 176.000 175.510 -0.482 0.000 1.024 47 N CA 1.609 54.387 53.050 -0.453 0.000 0.852 47 N CB -0.581 37.454 38.487 -0.753 0.000 1.003 47 N HN 0.696 nan 8.380 nan 0.000 0.424 48 Y N -0.032 120.285 120.300 0.029 0.000 2.481 48 Y HA 0.378 4.928 4.550 -0.000 0.000 0.247 48 Y C -0.019 175.893 175.900 0.022 0.000 1.151 48 Y CA -0.361 57.783 58.100 0.074 0.000 1.238 48 Y CB 0.555 39.111 38.460 0.160 0.000 1.179 48 Y HN -0.058 nan 8.280 nan 0.000 0.524 49 E N 0.185 120.401 120.200 0.027 0.000 2.416 49 E HA 0.668 5.018 4.350 -0.000 0.000 0.273 49 E C -1.327 175.202 176.600 -0.119 0.000 0.935 49 E CA -0.816 55.509 56.400 -0.125 0.000 0.784 49 E CB 2.810 32.364 29.700 -0.243 0.000 1.301 49 E HN -0.078 nan 8.360 nan 0.000 0.454 50 I N 2.026 122.508 120.570 -0.147 0.000 2.512 50 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 50 I C -0.948 175.096 176.117 -0.121 0.000 1.069 50 I CA -0.953 60.281 61.300 -0.110 0.000 1.056 50 I CB 1.267 39.221 38.000 -0.077 0.000 1.229 50 I HN 0.325 nan 8.210 nan 0.000 0.429 51 M N 7.095 126.633 119.600 -0.103 0.000 2.146 51 M HA 0.494 4.974 4.480 -0.000 0.000 0.357 51 M C -0.216 176.041 176.300 -0.071 0.000 1.261 51 M CA -0.632 54.612 55.300 -0.093 0.000 1.106 51 M CB 0.977 33.528 32.600 -0.081 0.000 1.612 51 M HN 0.416 nan 8.290 nan 0.000 0.470 52 V N 0.733 120.607 119.914 -0.067 0.000 3.078 52 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 52 V C -0.659 175.407 176.094 -0.046 0.000 1.138 52 V CA -1.134 61.134 62.300 -0.053 0.000 1.007 52 V CB 2.643 34.434 31.823 -0.053 0.000 1.045 52 V HN 0.791 nan 8.190 nan 0.000 0.432 53 K N 1.774 122.151 120.400 -0.038 0.000 2.213 53 K HA 0.748 5.068 4.320 -0.000 0.000 0.270 53 K C -1.428 175.152 176.600 -0.034 0.000 1.002 53 K CA -0.626 55.641 56.287 -0.033 0.000 0.868 53 K CB 2.055 34.539 32.500 -0.027 0.000 1.093 53 K HN 0.647 nan 8.250 nan 0.000 0.454 54 V N 3.422 123.316 119.914 -0.034 0.000 2.325 54 V HA 0.311 4.431 4.120 -0.000 0.000 0.280 54 V C 0.819 176.895 176.094 -0.030 0.000 1.016 54 V CA -0.098 62.180 62.300 -0.036 0.000 0.818 54 V CB 0.337 32.135 31.823 -0.042 0.000 1.019 54 V HN 1.175 nan 8.190 nan 0.000 0.434 55 G N 4.964 113.748 108.800 -0.026 0.000 2.602 55 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.310 55 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.310 55 G C 0.466 175.355 174.900 -0.019 0.000 1.183 55 G CA 0.787 45.874 45.100 -0.021 0.000 0.979 55 G HN 0.580 nan 8.290 nan 0.000 0.545 56 D N 1.745 122.134 120.400 -0.018 0.000 2.349 56 D HA 0.186 4.826 4.640 -0.000 0.000 0.214 56 D C 1.438 177.727 176.300 -0.018 0.000 1.063 56 D CA 0.179 54.169 54.000 -0.016 0.000 0.847 56 D CB 0.153 40.945 40.800 -0.013 0.000 0.933 56 D HN 0.436 nan 8.370 nan 0.000 0.513 57 R N 0.925 121.412 120.500 -0.020 0.000 2.441 57 R HA 0.336 4.676 4.340 -0.000 0.000 0.284 57 R C 0.102 176.386 176.300 -0.026 0.000 1.070 57 R CA -0.232 55.855 56.100 -0.022 0.000 1.047 57 R CB 0.909 31.195 30.300 -0.022 0.000 1.016 57 R HN -0.119 nan 8.270 nan 0.000 0.477 58 N N 3.158 121.843 118.700 -0.026 0.000 2.392 58 N HA 0.345 5.085 4.740 -0.000 0.000 0.283 58 N C -1.052 174.436 175.510 -0.038 0.000 1.003 58 N CA -0.393 52.637 53.050 -0.032 0.000 0.892 58 N CB 1.776 40.245 38.487 -0.030 0.000 1.193 58 N HN 0.255 nan 8.380 nan 0.000 0.487 59 L N 2.036 123.230 121.223 -0.049 0.000 2.386 59 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 59 L C -0.665 176.151 176.870 -0.090 0.000 0.993 59 L CA -1.031 53.774 54.840 -0.059 0.000 0.819 59 L CB 2.221 44.249 42.059 -0.053 0.000 1.294 59 L HN 0.238 nan 8.230 nan 0.000 0.414 60 L N 4.465 125.617 121.223 -0.119 0.000 2.261 60 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 60 L C -0.666 176.042 176.870 -0.270 0.000 1.059 60 L CA -0.075 54.639 54.840 -0.211 0.000 0.816 60 L CB 1.242 43.154 42.059 -0.245 0.000 1.191 60 L HN 0.292 nan 8.230 nan 0.000 0.431 61 V N 6.209 125.967 119.914 -0.259 0.000 2.370 61 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 61 V C -0.040 175.882 176.094 -0.287 0.000 1.023 61 V CA -0.484 61.697 62.300 -0.198 0.000 0.857 61 V CB 0.975 32.738 31.823 -0.099 0.000 0.985 61 V HN 0.505 nan 8.190 nan 0.000 0.443 62 F N 3.534 123.387 119.950 -0.163 0.000 2.456 62 F HA 0.283 4.810 4.527 -0.000 0.000 0.358 62 F C 1.608 177.215 175.800 -0.321 0.000 1.095 62 F CA -0.107 57.688 58.000 -0.341 0.000 1.216 62 F CB 0.765 39.321 39.000 -0.739 0.000 1.125 62 F HN 0.477 nan 8.300 nan 0.000 0.549 63 K N 1.829 122.209 120.400 -0.032 0.000 2.103 63 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 63 K C 2.040 178.683 176.600 0.072 0.000 1.048 63 K CA 1.749 58.056 56.287 0.033 0.000 0.930 63 K CB -0.369 32.188 32.500 0.095 0.000 0.716 63 K HN 0.773 nan 8.250 nan 0.000 0.444 64 H N -1.041 118.144 119.070 0.193 0.000 2.518 64 H HA 0.030 4.586 4.556 -0.000 0.000 0.289 64 H C 1.464 176.853 175.328 0.103 0.000 1.051 64 H CA 0.916 57.039 56.048 0.125 0.000 1.280 64 H CB -0.005 29.802 29.762 0.075 0.000 1.380 64 H HN 0.152 nan 8.280 nan 0.000 0.566 65 A N 1.488 124.420 122.820 0.187 0.000 2.275 65 A HA 0.269 4.589 4.320 -0.000 0.000 0.212 65 A C 1.037 178.689 177.584 0.113 0.000 1.201 65 A CA -0.339 51.812 52.037 0.190 0.000 0.843 65 A CB -0.027 19.076 19.000 0.171 0.000 0.873 65 A HN 0.269 nan 8.150 nan 0.000 0.492 66 I N -0.029 120.600 120.570 0.099 0.000 2.353 66 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 66 I C 0.135 176.318 176.117 0.108 0.000 0.992 66 I CA -0.666 60.683 61.300 0.081 0.000 1.268 66 I CB 1.544 39.585 38.000 0.068 0.000 1.387 66 I HN 0.034 nan 8.210 nan 0.000 0.478 67 D N 4.211 124.670 120.400 0.098 0.000 2.146 67 D HA 0.023 4.663 4.640 -0.000 0.000 0.209 67 D C -0.381 176.075 176.300 0.260 0.000 0.973 67 D CA 1.836 55.932 54.000 0.160 0.000 0.860 67 D CB 0.224 41.119 40.800 0.159 0.000 1.015 67 D HN 0.560 nan 8.370 nan 0.000 0.465 68 Y N -2.020 118.356 120.300 0.127 0.000 2.725 68 Y HA 0.619 5.169 4.550 -0.000 0.000 0.333 68 Y C -1.558 174.482 175.900 0.233 0.000 1.242 68 Y CA -1.402 56.766 58.100 0.114 0.000 1.059 68 Y CB 1.025 39.488 38.460 0.006 0.000 1.306 68 Y HN -0.295 nan 8.280 nan 0.000 0.454 69 I N 1.531 122.337 120.570 0.393 0.000 2.499 69 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 69 I C -1.003 175.386 176.117 0.454 0.000 1.048 69 I CA -0.732 60.786 61.300 0.363 0.000 1.062 69 I CB 2.204 40.353 38.000 0.249 0.000 1.238 69 I HN 0.719 nan 8.210 nan 0.000 0.426 70 E N 6.281 126.753 120.200 0.453 0.000 2.197 70 E HA 0.465 4.815 4.350 -0.000 0.000 0.281 70 E C -1.625 175.132 176.600 0.262 0.000 0.995 70 E CA -0.397 56.190 56.400 0.311 0.000 0.808 70 E CB 1.118 31.029 29.700 0.351 0.000 1.093 70 E HN 0.484 nan 8.360 nan 0.000 0.394 71 Y N 0.000 120.364 120.300 0.107 0.000 2.660 71 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 71 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 71 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 71 Y HN 0.000 nan 8.280 nan 0.000 0.758