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_L 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 0.000 177.355 177.300 0.092 0.000 1.155 15 P CA 0.000 63.134 63.100 0.057 0.000 0.800 15 P CB 0.000 31.712 31.700 0.020 0.000 0.726 16 N N -0.721 118.026 118.700 0.079 0.000 2.714 16 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 16 N C -0.515 175.034 175.510 0.065 0.000 1.117 16 N CA 0.889 53.973 53.050 0.057 0.000 0.719 16 N CB -1.565 36.944 38.487 0.036 0.000 1.081 16 N HN 0.458 nan 8.380 nan 0.000 0.557 17 F N 1.789 121.693 119.950 -0.075 0.000 2.385 17 F HA 0.411 4.938 4.527 -0.000 0.000 0.336 17 F C 0.322 176.033 175.800 -0.148 0.000 1.100 17 F CA -0.696 57.230 58.000 -0.124 0.000 1.116 17 F CB 0.943 39.845 39.000 -0.163 0.000 1.166 17 F HN 0.134 nan 8.300 nan 0.000 0.511 18 E N 4.329 123.888 120.200 -1.068 0.000 2.278 18 E HA 0.158 4.508 4.350 -0.000 0.000 0.272 18 E C -0.986 175.056 176.600 -0.930 0.000 0.890 18 E CA -0.728 55.235 56.400 -0.728 0.000 0.770 18 E CB 0.916 30.428 29.700 -0.313 0.000 1.212 18 E HN 0.732 nan 8.360 nan 0.000 0.415 19 Y N 1.986 122.019 120.300 -0.446 0.000 2.384 19 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 19 Y C 2.510 178.262 175.900 -0.246 0.000 1.152 19 Y CA 1.528 59.473 58.100 -0.257 0.000 1.258 19 Y CB -0.251 38.175 38.460 -0.057 0.000 0.979 19 Y HN 0.807 nan 8.280 nan 0.000 0.549 20 A N 0.395 123.166 122.820 -0.082 0.000 2.024 20 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 20 A C 2.232 179.747 177.584 -0.116 0.000 1.164 20 A CA 1.409 53.395 52.037 -0.086 0.000 0.643 20 A CB -0.466 18.493 19.000 -0.068 0.000 0.806 20 A HN 0.438 nan 8.150 nan 0.000 0.451 21 R N -0.731 119.670 120.500 -0.166 0.000 2.148 21 R HA -0.006 4.334 4.340 -0.000 0.000 0.223 21 R C 2.001 178.234 176.300 -0.112 0.000 1.088 21 R CA 0.917 56.932 56.100 -0.142 0.000 0.985 21 R CB -0.209 29.986 30.300 -0.174 0.000 0.880 21 R HN 0.499 nan 8.270 nan 0.000 0.451 22 R N 0.631 121.061 120.500 -0.116 0.000 2.293 22 R HA -0.052 4.288 4.340 -0.000 0.000 0.219 22 R C 1.582 177.838 176.300 -0.074 0.000 1.091 22 R CA 0.762 56.817 56.100 -0.074 0.000 1.004 22 R CB -0.142 30.131 30.300 -0.044 0.000 0.865 22 R HN 0.230 nan 8.270 nan 0.000 0.469 23 L N 0.547 121.716 121.223 -0.090 0.000 2.591 23 L HA 0.001 4.341 4.340 -0.000 0.000 0.228 23 L C 1.876 178.723 176.870 -0.038 0.000 1.133 23 L CA -0.210 54.589 54.840 -0.069 0.000 0.880 23 L CB -0.427 41.588 42.059 -0.074 0.000 1.033 23 L HN 0.154 nan 8.230 nan 0.000 0.450 24 N N 2.101 120.776 118.700 -0.043 0.000 2.058 24 N HA -0.206 4.534 4.740 -0.000 0.000 0.200 24 N C 1.383 176.879 175.510 -0.023 0.000 1.033 24 N CA 2.085 55.113 53.050 -0.036 0.000 0.880 24 N CB -0.189 38.277 38.487 -0.036 0.000 1.069 24 N HN 0.317 nan 8.380 nan 0.000 0.461 25 G N 0.314 109.106 108.800 -0.014 0.000 4.098 25 G HA2 0.251 4.211 3.960 -0.000 0.000 0.300 25 G HA3 0.251 4.211 3.960 -0.000 0.000 0.300 25 G C -0.243 174.659 174.900 0.003 0.000 1.187 25 G CA -0.365 44.731 45.100 -0.007 0.000 0.964 25 G HN 0.205 nan 8.290 nan 0.000 0.559 26 K N 0.404 120.809 120.400 0.008 0.000 2.166 26 K HA 0.419 4.739 4.320 -0.000 0.000 0.245 26 K C -0.252 176.365 176.600 0.028 0.000 0.967 26 K CA -0.740 55.562 56.287 0.026 0.000 0.863 26 K CB 2.055 34.583 32.500 0.046 0.000 1.107 26 K HN -0.050 nan 8.250 nan 0.000 0.436 27 K N 1.887 122.308 120.400 0.036 0.000 2.312 27 K HA 0.213 4.533 4.320 -0.000 0.000 0.287 27 K C -0.364 176.270 176.600 0.057 0.000 1.062 27 K CA -0.415 55.892 56.287 0.032 0.000 0.934 27 K CB 0.805 33.319 32.500 0.024 0.000 1.027 27 K HN 0.401 nan 8.250 nan 0.000 0.478 28 V N -0.430 119.513 119.914 0.049 0.000 3.130 28 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 28 V C -1.087 175.029 176.094 0.037 0.000 1.158 28 V CA -1.246 61.104 62.300 0.083 0.000 1.029 28 V CB 1.998 33.884 31.823 0.106 0.000 1.057 28 V HN 0.567 nan 8.190 nan 0.000 0.436 29 K N 2.171 122.608 120.400 0.062 0.000 2.339 29 K HA 0.647 4.967 4.320 -0.000 0.000 0.264 29 K C -1.196 175.353 176.600 -0.086 0.000 0.986 29 K CA -0.400 55.850 56.287 -0.061 0.000 0.866 29 K CB 1.811 34.287 32.500 -0.039 0.000 1.103 29 K HN 0.636 nan 8.250 nan 0.000 0.441 30 I N 3.967 124.414 120.570 -0.204 0.000 2.315 30 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 30 I C -0.557 175.349 176.117 -0.353 0.000 1.006 30 I CA -0.597 60.611 61.300 -0.152 0.000 1.265 30 I CB 0.477 38.420 38.000 -0.095 0.000 1.387 30 I HN 0.382 nan 8.210 nan 0.000 0.475 31 F N 7.017 126.809 119.950 -0.262 0.000 2.334 31 F HA 0.406 4.933 4.527 -0.000 0.000 0.367 31 F C 0.191 175.827 175.800 -0.273 0.000 1.115 31 F CA -0.467 57.313 58.000 -0.368 0.000 1.116 31 F CB 0.635 39.131 39.000 -0.839 0.000 1.230 31 F HN 0.192 nan 8.300 nan 0.000 0.484 32 L N 4.051 125.247 121.223 -0.044 0.000 2.399 32 L HA 0.375 4.715 4.340 -0.000 0.000 0.266 32 L C 1.758 178.642 176.870 0.022 0.000 1.114 32 L CA -0.717 54.118 54.840 -0.008 0.000 0.804 32 L CB 1.108 43.161 42.059 -0.010 0.000 1.146 32 L HN 0.634 nan 8.230 nan 0.000 0.451 33 R N 0.928 121.454 120.500 0.044 0.000 2.249 33 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 33 R C 1.069 177.398 176.300 0.048 0.000 1.121 33 R CA 1.677 57.810 56.100 0.055 0.000 0.997 33 R CB -0.608 29.735 30.300 0.071 0.000 0.867 33 R HN 0.778 nan 8.270 nan 0.000 0.465 34 N N 0.055 118.780 118.700 0.041 0.000 2.412 34 N HA 0.043 4.783 4.740 -0.000 0.000 0.184 34 N C 1.113 176.642 175.510 0.032 0.000 1.101 34 N CA 0.867 53.938 53.050 0.035 0.000 0.881 34 N CB 0.640 39.146 38.487 0.031 0.000 0.969 34 N HN 0.459 nan 8.380 nan 0.000 0.459 35 G N -0.443 108.380 108.800 0.037 0.000 2.179 35 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 35 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 35 G C -0.335 174.583 174.900 0.030 0.000 0.990 35 G CA -0.064 45.065 45.100 0.047 0.000 0.646 35 G HN 0.454 nan 8.290 nan 0.000 0.517 36 E N -0.078 120.121 120.200 -0.002 0.000 2.366 36 E HA 0.498 4.848 4.350 -0.000 0.000 0.266 36 E C -0.312 176.216 176.600 -0.120 0.000 1.051 36 E CA -0.091 56.282 56.400 -0.045 0.000 0.884 36 E CB 2.119 31.792 29.700 -0.044 0.000 1.006 36 E HN 0.305 nan 8.360 nan 0.000 0.417 37 V N 4.827 124.623 119.914 -0.195 0.000 2.628 37 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 37 V C -1.169 174.752 176.094 -0.287 0.000 1.045 37 V CA -0.614 61.437 62.300 -0.414 0.000 0.905 37 V CB 1.249 32.714 31.823 -0.597 0.000 0.997 37 V HN 0.476 nan 8.190 nan 0.000 0.436 38 L N 5.182 126.224 121.223 -0.302 0.000 2.316 38 L HA 0.516 4.856 4.340 -0.000 0.000 0.280 38 L C -0.744 176.022 176.870 -0.173 0.000 1.006 38 L CA -0.668 54.060 54.840 -0.186 0.000 0.836 38 L CB 1.578 43.556 42.059 -0.136 0.000 1.221 38 L HN 0.522 nan 8.230 nan 0.000 0.418 39 D N 3.554 123.876 120.400 -0.131 0.000 2.342 39 D HA 0.459 5.099 4.640 -0.000 0.000 0.260 39 D C -0.253 176.010 176.300 -0.063 0.000 1.278 39 D CA 0.532 54.480 54.000 -0.087 0.000 0.910 39 D CB 1.118 41.880 40.800 -0.064 0.000 1.079 39 D HN 0.596 nan 8.370 nan 0.000 0.496 40 A N 3.228 126.017 122.820 -0.051 0.000 2.475 40 A HA 0.506 4.826 4.320 -0.000 0.000 0.301 40 A C -0.552 177.018 177.584 -0.023 0.000 1.059 40 A CA -0.790 51.222 52.037 -0.042 0.000 0.710 40 A CB 1.606 20.574 19.000 -0.053 0.000 1.288 40 A HN 0.422 nan 8.150 nan 0.000 0.408 41 E N 1.725 121.911 120.200 -0.023 0.000 2.113 41 E HA 0.500 4.849 4.350 -0.000 0.000 0.273 41 E C -1.048 175.539 176.600 -0.021 0.000 0.924 41 E CA -0.494 55.897 56.400 -0.015 0.000 0.764 41 E CB 1.246 30.939 29.700 -0.013 0.000 1.104 41 E HN 0.458 nan 8.360 nan 0.000 0.406 42 V N 4.132 124.035 119.914 -0.018 0.000 2.572 42 V HA 0.047 4.167 4.120 -0.000 0.000 0.291 42 V C 1.223 177.301 176.094 -0.027 0.000 1.039 42 V CA 0.692 62.976 62.300 -0.026 0.000 1.055 42 V CB 1.048 32.856 31.823 -0.024 0.000 0.969 42 V HN 0.914 nan 8.190 nan 0.000 0.482 43 T N -0.191 114.342 114.554 -0.034 0.000 3.111 43 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 43 T C 0.339 175.018 174.700 -0.035 0.000 0.983 43 T CA 0.263 62.345 62.100 -0.031 0.000 0.900 43 T CB 0.342 69.191 68.868 -0.031 0.000 1.132 43 T HN 1.298 nan 8.240 nan 0.000 0.531 44 G N 0.198 108.974 108.800 -0.041 0.000 2.404 44 G HA2 0.484 4.444 3.960 -0.000 0.000 0.298 44 G HA3 0.484 4.444 3.960 -0.000 0.000 0.298 44 G C -2.125 172.745 174.900 -0.049 0.000 1.577 44 G CA -0.515 44.559 45.100 -0.043 0.000 0.847 44 G HN 0.401 nan 8.290 nan 0.000 0.598 45 V N 0.763 120.649 119.914 -0.047 0.000 2.808 45 V HA 0.858 4.978 4.120 -0.000 0.000 0.308 45 V C 0.257 176.328 176.094 -0.039 0.000 1.099 45 V CA -0.073 62.196 62.300 -0.051 0.000 0.920 45 V CB 1.726 33.511 31.823 -0.062 0.000 1.014 45 V HN 1.560 nan 8.190 nan 0.000 0.425 46 S N 2.513 118.199 115.700 -0.024 0.000 2.841 46 S HA 0.512 4.982 4.470 -0.000 0.000 0.318 46 S C 0.598 175.212 174.600 0.023 0.000 1.127 46 S CA -0.731 57.475 58.200 0.010 0.000 0.883 46 S CB 1.411 64.635 63.200 0.039 0.000 1.271 46 S HN 0.485 nan 8.310 nan 0.000 0.567 47 N N 0.400 119.151 118.700 0.085 0.000 2.069 47 N HA -0.061 4.679 4.740 -0.000 0.000 0.191 47 N C 1.063 176.543 175.510 -0.049 0.000 1.031 47 N CA 1.946 55.027 53.050 0.052 0.000 0.852 47 N CB -0.672 37.955 38.487 0.232 0.000 1.018 47 N HN 0.719 nan 8.380 nan 0.000 0.423 48 Y N -0.016 120.308 120.300 0.039 0.000 2.442 48 Y HA 0.302 4.852 4.550 -0.000 0.000 0.250 48 Y C 0.127 176.066 175.900 0.065 0.000 1.113 48 Y CA -0.358 57.792 58.100 0.084 0.000 1.273 48 Y CB 0.772 39.321 38.460 0.148 0.000 1.138 48 Y HN -0.046 nan 8.280 nan 0.000 0.522 49 E N 0.521 120.788 120.200 0.113 0.000 2.336 49 E HA 0.602 4.952 4.350 -0.000 0.000 0.267 49 E C -1.269 175.284 176.600 -0.077 0.000 0.906 49 E CA -0.784 55.586 56.400 -0.051 0.000 0.781 49 E CB 2.752 32.370 29.700 -0.135 0.000 1.261 49 E HN -0.025 nan 8.360 nan 0.000 0.436 50 I N 2.176 122.670 120.570 -0.127 0.000 2.478 50 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 50 I C -0.866 175.180 176.117 -0.119 0.000 1.042 50 I CA -0.949 60.292 61.300 -0.099 0.000 1.067 50 I CB 1.291 39.245 38.000 -0.076 0.000 1.233 50 I HN 0.352 nan 8.210 nan 0.000 0.431 51 M N 7.197 126.740 119.600 -0.095 0.000 2.144 51 M HA 0.435 4.915 4.480 -0.000 0.000 0.356 51 M C -0.248 176.010 176.300 -0.071 0.000 1.217 51 M CA -0.629 54.617 55.300 -0.092 0.000 1.087 51 M CB 1.024 33.578 32.600 -0.076 0.000 1.609 51 M HN 0.379 nan 8.290 nan 0.000 0.467 52 V N 1.205 121.075 119.914 -0.072 0.000 3.001 52 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 52 V C -0.740 175.323 176.094 -0.051 0.000 1.099 52 V CA -1.114 61.152 62.300 -0.057 0.000 0.989 52 V CB 2.468 34.255 31.823 -0.059 0.000 1.040 52 V HN 0.889 nan 8.190 nan 0.000 0.434 53 K N 1.812 122.188 120.400 -0.041 0.000 2.307 53 K HA 0.752 5.072 4.320 -0.000 0.000 0.263 53 K C -1.714 174.865 176.600 -0.036 0.000 0.973 53 K CA -0.604 55.661 56.287 -0.036 0.000 0.846 53 K CB 1.973 34.456 32.500 -0.029 0.000 1.100 53 K HN 0.694 nan 8.250 nan 0.000 0.438 54 V N 5.353 125.245 119.914 -0.038 0.000 2.305 54 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 54 V C 0.821 176.896 176.094 -0.032 0.000 1.020 54 V CA 0.280 62.557 62.300 -0.039 0.000 0.811 54 V CB 0.171 31.966 31.823 -0.047 0.000 1.031 54 V HN 1.179 nan 8.190 nan 0.000 0.439 55 G N 5.107 113.891 108.800 -0.027 0.000 2.565 55 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.295 55 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.295 55 G C 0.392 175.280 174.900 -0.020 0.000 1.165 55 G CA 0.625 45.711 45.100 -0.022 0.000 0.977 55 G HN 0.585 nan 8.290 nan 0.000 0.546 56 D N 2.092 122.480 120.400 -0.019 0.000 2.339 56 D HA 0.186 4.826 4.640 -0.000 0.000 0.217 56 D C 1.236 177.525 176.300 -0.019 0.000 1.050 56 D CA 0.345 54.335 54.000 -0.017 0.000 0.856 56 D CB 0.121 40.912 40.800 -0.014 0.000 0.922 56 D HN 0.483 nan 8.370 nan 0.000 0.518 57 R N 1.018 121.504 120.500 -0.023 0.000 2.346 57 R HA 0.374 4.714 4.340 -0.000 0.000 0.311 57 R C -0.222 176.060 176.300 -0.031 0.000 0.983 57 R CA -0.649 55.436 56.100 -0.026 0.000 0.880 57 R CB 1.029 31.312 30.300 -0.027 0.000 1.100 57 R HN -0.186 nan 8.270 nan 0.000 0.453 58 N N 3.615 122.296 118.700 -0.031 0.000 2.422 58 N HA 0.315 5.055 4.740 -0.000 0.000 0.266 58 N C -0.844 174.638 175.510 -0.047 0.000 1.007 58 N CA -0.226 52.801 53.050 -0.039 0.000 0.941 58 N CB 1.462 39.928 38.487 -0.035 0.000 1.115 58 N HN 0.362 nan 8.380 nan 0.000 0.492 59 L N 2.012 123.199 121.223 -0.061 0.000 2.385 59 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 59 L C -0.223 176.579 176.870 -0.114 0.000 0.990 59 L CA -0.760 54.034 54.840 -0.077 0.000 0.821 59 L CB 2.504 44.520 42.059 -0.072 0.000 1.279 59 L HN 0.254 nan 8.230 nan 0.000 0.412 60 L N 4.516 125.648 121.223 -0.152 0.000 2.260 60 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 60 L C -0.818 175.848 176.870 -0.340 0.000 1.057 60 L CA -0.455 54.230 54.840 -0.257 0.000 0.811 60 L CB 1.157 43.037 42.059 -0.300 0.000 1.184 60 L HN 0.345 nan 8.230 nan 0.000 0.429 61 V N 5.259 124.982 119.914 -0.319 0.000 2.435 61 V HA 0.335 4.455 4.120 -0.000 0.000 0.290 61 V C -0.205 175.669 176.094 -0.367 0.000 1.030 61 V CA -0.513 61.625 62.300 -0.270 0.000 0.881 61 V CB 1.364 33.104 31.823 -0.138 0.000 0.983 61 V HN 0.446 nan 8.190 nan 0.000 0.445 62 F N 3.265 123.110 119.950 -0.174 0.000 2.427 62 F HA 0.352 4.879 4.527 -0.000 0.000 0.352 62 F C 1.551 177.149 175.800 -0.337 0.000 1.100 62 F CA -0.341 57.447 58.000 -0.353 0.000 1.191 62 F CB 0.895 39.426 39.000 -0.781 0.000 1.128 62 F HN 0.469 nan 8.300 nan 0.000 0.533 63 K N 1.723 122.093 120.400 -0.050 0.000 2.103 63 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 63 K C 1.988 178.603 176.600 0.024 0.000 1.048 63 K CA 1.717 57.993 56.287 -0.018 0.000 0.930 63 K CB -0.358 32.135 32.500 -0.011 0.000 0.716 63 K HN 0.777 nan 8.250 nan 0.000 0.444 64 H N -1.196 117.963 119.070 0.148 0.000 2.518 64 H HA 0.060 4.616 4.556 -0.000 0.000 0.289 64 H C 1.378 176.757 175.328 0.086 0.000 1.051 64 H CA 0.844 56.949 56.048 0.096 0.000 1.280 64 H CB 0.060 29.870 29.762 0.080 0.000 1.380 64 H HN 0.148 nan 8.280 nan 0.000 0.566 65 A N 1.338 124.289 122.820 0.219 0.000 2.308 65 A HA 0.291 4.611 4.320 -0.000 0.000 0.217 65 A C 0.907 178.554 177.584 0.106 0.000 1.216 65 A CA -0.424 51.745 52.037 0.218 0.000 0.864 65 A CB 0.073 19.198 19.000 0.208 0.000 0.902 65 A HN 0.247 nan 8.150 nan 0.000 0.499 66 I N 0.093 120.710 120.570 0.079 0.000 2.385 66 I HA 0.204 4.374 4.170 -0.000 0.000 0.294 66 I C 0.194 176.353 176.117 0.070 0.000 0.988 66 I CA -0.569 60.762 61.300 0.051 0.000 1.265 66 I CB 1.587 39.609 38.000 0.037 0.000 1.388 66 I HN 0.050 nan 8.210 nan 0.000 0.480 67 D N 3.980 124.406 120.400 0.045 0.000 2.197 67 D HA 0.039 4.679 4.640 -0.000 0.000 0.212 67 D C -0.543 175.877 176.300 0.201 0.000 0.963 67 D CA 1.646 55.703 54.000 0.094 0.000 0.864 67 D CB 0.286 41.121 40.800 0.060 0.000 1.009 67 D HN 0.539 nan 8.370 nan 0.000 0.479 68 Y N -2.145 118.232 120.300 0.128 0.000 2.779 68 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 68 Y C -1.876 174.154 175.900 0.216 0.000 1.252 68 Y CA -1.476 56.696 58.100 0.121 0.000 1.072 68 Y CB 0.835 39.324 38.460 0.049 0.000 1.343 68 Y HN -0.290 nan 8.280 nan 0.000 0.450 69 I N 1.605 122.460 120.570 0.474 0.000 2.534 69 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 69 I C -1.055 175.356 176.117 0.490 0.000 1.077 69 I CA -0.764 60.780 61.300 0.406 0.000 1.051 69 I CB 2.217 40.367 38.000 0.250 0.000 1.234 69 I HN 0.715 nan 8.210 nan 0.000 0.425 70 E N 6.347 126.831 120.200 0.474 0.000 2.174 70 E HA 0.417 4.767 4.350 -0.000 0.000 0.282 70 E C -1.626 175.124 176.600 0.251 0.000 0.992 70 E CA -0.405 56.180 56.400 0.309 0.000 0.803 70 E CB 1.105 31.010 29.700 0.342 0.000 1.090 70 E HN 0.492 nan 8.360 nan 0.000 0.396 71 Y N 0.000 120.360 120.300 0.100 0.000 2.660 71 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 71 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 71 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 71 Y HN 0.000 nan 8.280 nan 0.000 0.758