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_G 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 0.000 177.325 177.300 0.041 0.000 1.155 15 P CA 0.000 63.113 63.100 0.022 0.000 0.800 15 P CB 0.000 31.706 31.700 0.009 0.000 0.726 16 N N 1.187 119.902 118.700 0.024 0.000 2.431 16 N HA 0.185 4.925 4.740 -0.000 0.000 0.265 16 N C -0.884 174.651 175.510 0.042 0.000 1.184 16 N CA 0.162 53.229 53.050 0.030 0.000 0.943 16 N CB 0.038 38.520 38.487 -0.008 0.000 1.080 16 N HN 0.091 nan 8.380 nan 0.000 0.477 17 F N 3.014 122.916 119.950 -0.080 0.000 2.412 17 F HA 0.178 4.705 4.527 -0.000 0.000 0.348 17 F C 0.463 176.180 175.800 -0.138 0.000 1.102 17 F CA -0.554 57.370 58.000 -0.127 0.000 1.196 17 F CB 0.639 39.545 39.000 -0.155 0.000 1.144 17 F HN 0.458 nan 8.300 nan 0.000 0.541 18 E N 4.439 123.983 120.200 -1.095 0.000 2.343 18 E HA 0.163 4.513 4.350 -0.000 0.000 0.278 18 E C -1.087 174.893 176.600 -1.032 0.000 0.910 18 E CA -0.694 55.209 56.400 -0.828 0.000 0.757 18 E CB 0.951 30.436 29.700 -0.358 0.000 1.218 18 E HN 0.663 nan 8.360 nan 0.000 0.435 19 Y N 1.340 121.292 120.300 -0.580 0.000 2.457 19 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 19 Y C 2.410 178.143 175.900 -0.280 0.000 1.125 19 Y CA 1.248 59.121 58.100 -0.378 0.000 1.254 19 Y CB 0.108 38.455 38.460 -0.188 0.000 1.012 19 Y HN 0.777 nan 8.280 nan 0.000 0.555 20 A N 0.344 123.102 122.820 -0.104 0.000 2.067 20 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 20 A C 2.190 179.705 177.584 -0.116 0.000 1.158 20 A CA 1.061 53.042 52.037 -0.093 0.000 0.661 20 A CB -0.415 18.545 19.000 -0.067 0.000 0.801 20 A HN 0.394 nan 8.150 nan 0.000 0.452 21 R N -0.457 119.949 120.500 -0.158 0.000 2.092 21 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 21 R C 2.116 178.356 176.300 -0.100 0.000 1.119 21 R CA 1.321 57.343 56.100 -0.130 0.000 0.970 21 R CB -0.282 29.927 30.300 -0.152 0.000 0.864 21 R HN 0.494 nan 8.270 nan 0.000 0.440 22 R N 0.707 121.143 120.500 -0.107 0.000 2.249 22 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 22 R C 1.878 178.127 176.300 -0.086 0.000 1.121 22 R CA 0.826 56.880 56.100 -0.077 0.000 0.997 22 R CB -0.227 30.036 30.300 -0.063 0.000 0.867 22 R HN 0.260 nan 8.270 nan 0.000 0.465 23 L N 0.476 121.638 121.223 -0.102 0.000 2.554 23 L HA 0.012 4.352 4.340 -0.000 0.000 0.226 23 L C 0.744 177.588 176.870 -0.043 0.000 1.137 23 L CA -0.129 54.662 54.840 -0.082 0.000 0.863 23 L CB -0.483 41.528 42.059 -0.080 0.000 0.985 23 L HN 0.117 nan 8.230 nan 0.000 0.451 24 N N 1.465 120.138 118.700 -0.045 0.000 2.414 24 N HA -0.004 4.736 4.740 -0.000 0.000 0.268 24 N C 1.125 176.623 175.510 -0.021 0.000 1.286 24 N CA 1.394 54.423 53.050 -0.034 0.000 0.896 24 N CB 0.890 39.355 38.487 -0.037 0.000 1.093 24 N HN 0.383 nan 8.380 nan 0.000 0.480 25 G N 2.494 111.285 108.800 -0.015 0.000 2.194 25 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 25 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 25 G C 0.058 174.960 174.900 0.003 0.000 0.987 25 G CA -0.038 45.058 45.100 -0.007 0.000 0.635 25 G HN 0.573 nan 8.290 nan 0.000 0.520 26 K N 0.565 120.970 120.400 0.008 0.000 2.098 26 K HA 0.515 4.835 4.320 -0.000 0.000 0.261 26 K C 0.170 176.789 176.600 0.032 0.000 0.987 26 K CA -0.606 55.698 56.287 0.028 0.000 0.916 26 K CB 1.153 33.680 32.500 0.045 0.000 1.039 26 K HN 0.082 nan 8.250 nan 0.000 0.455 27 K N 1.722 122.147 120.400 0.040 0.000 2.276 27 K HA 0.217 4.537 4.320 -0.000 0.000 0.283 27 K C -0.312 176.327 176.600 0.066 0.000 1.044 27 K CA -0.438 55.872 56.287 0.037 0.000 0.944 27 K CB 0.900 33.417 32.500 0.028 0.000 1.012 27 K HN 0.388 nan 8.250 nan 0.000 0.472 28 V N -0.803 119.145 119.914 0.056 0.000 3.181 28 V HA 0.525 4.645 4.120 -0.000 0.000 0.308 28 V C -1.111 175.009 176.094 0.043 0.000 1.214 28 V CA -1.247 61.108 62.300 0.092 0.000 1.053 28 V CB 1.988 33.880 31.823 0.116 0.000 1.069 28 V HN 0.584 nan 8.190 nan 0.000 0.441 29 K N 1.807 122.246 120.400 0.065 0.000 2.274 29 K HA 0.684 5.004 4.320 -0.000 0.000 0.262 29 K C -1.325 175.233 176.600 -0.071 0.000 0.961 29 K CA -0.511 55.740 56.287 -0.061 0.000 0.833 29 K CB 2.104 34.557 32.500 -0.079 0.000 1.102 29 K HN 0.650 nan 8.250 nan 0.000 0.436 30 I N 4.107 124.550 120.570 -0.213 0.000 2.330 30 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 30 I C -0.699 175.228 176.117 -0.318 0.000 1.001 30 I CA -0.692 60.528 61.300 -0.135 0.000 1.193 30 I CB 0.627 38.577 38.000 -0.082 0.000 1.345 30 I HN 0.401 nan 8.210 nan 0.000 0.461 31 F N 6.909 126.706 119.950 -0.255 0.000 2.350 31 F HA 0.391 4.918 4.527 0.000 0.000 0.365 31 F C 0.388 176.037 175.800 -0.252 0.000 1.122 31 F CA -0.526 57.265 58.000 -0.348 0.000 1.139 31 F CB 0.536 39.071 39.000 -0.775 0.000 1.220 31 F HN 0.194 nan 8.300 nan 0.000 0.499 32 L N 3.805 125.003 121.223 -0.042 0.000 2.475 32 L HA 0.346 4.686 4.340 -0.000 0.000 0.253 32 L C 1.783 178.664 176.870 0.018 0.000 1.198 32 L CA -0.670 54.164 54.840 -0.009 0.000 0.814 32 L CB 0.787 42.838 42.059 -0.014 0.000 1.134 32 L HN 0.630 nan 8.230 nan 0.000 0.478 33 R N 0.563 121.087 120.500 0.039 0.000 2.280 33 R HA -0.094 4.246 4.340 -0.000 0.000 0.207 33 R C 1.073 177.399 176.300 0.044 0.000 1.043 33 R CA 1.197 57.327 56.100 0.051 0.000 1.006 33 R CB -0.461 29.880 30.300 0.068 0.000 0.885 33 R HN 0.756 nan 8.270 nan 0.000 0.467 34 N N 0.089 118.810 118.700 0.035 0.000 2.353 34 N HA 0.049 4.789 4.740 -0.000 0.000 0.185 34 N C 1.067 176.594 175.510 0.028 0.000 1.098 34 N CA 0.932 54.000 53.050 0.030 0.000 0.872 34 N CB 0.937 39.440 38.487 0.025 0.000 0.970 34 N HN 0.417 nan 8.380 nan 0.000 0.467 35 G N -0.026 108.793 108.800 0.031 0.000 2.316 35 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.203 35 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.203 35 G C -0.366 174.545 174.900 0.018 0.000 0.999 35 G CA -0.219 44.904 45.100 0.038 0.000 0.649 35 G HN 0.414 nan 8.290 nan 0.000 0.489 36 E N 0.423 120.616 120.200 -0.011 0.000 2.398 36 E HA 0.434 4.784 4.350 -0.000 0.000 0.263 36 E C -0.064 176.460 176.600 -0.126 0.000 1.046 36 E CA 0.109 56.478 56.400 -0.052 0.000 0.908 36 E CB 1.730 31.402 29.700 -0.048 0.000 0.963 36 E HN 0.209 nan 8.360 nan 0.000 0.431 37 V N 3.936 123.731 119.914 -0.198 0.000 2.555 37 V HA 0.330 4.450 4.120 -0.000 0.000 0.302 37 V C -0.205 175.715 176.094 -0.290 0.000 1.038 37 V CA -0.777 61.279 62.300 -0.406 0.000 0.887 37 V CB 1.259 32.772 31.823 -0.517 0.000 0.991 37 V HN 0.483 nan 8.190 nan 0.000 0.434 38 L N 3.364 124.404 121.223 -0.304 0.000 2.298 38 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 38 L C -0.756 176.009 176.870 -0.174 0.000 1.013 38 L CA -0.649 54.078 54.840 -0.187 0.000 0.824 38 L CB 1.642 43.619 42.059 -0.136 0.000 1.221 38 L HN 0.574 nan 8.230 nan 0.000 0.418 39 D N 3.972 124.295 120.400 -0.128 0.000 2.359 39 D HA 0.428 5.068 4.640 -0.000 0.000 0.250 39 D C -0.022 176.242 176.300 -0.060 0.000 1.264 39 D CA 0.344 54.292 54.000 -0.086 0.000 0.911 39 D CB 1.281 42.042 40.800 -0.065 0.000 1.056 39 D HN 0.525 nan 8.370 nan 0.000 0.499 40 A N 2.340 125.131 122.820 -0.049 0.000 2.413 40 A HA 0.554 4.874 4.320 -0.000 0.000 0.307 40 A C -0.430 177.142 177.584 -0.020 0.000 1.087 40 A CA -0.768 51.246 52.037 -0.039 0.000 0.750 40 A CB 1.994 20.966 19.000 -0.048 0.000 1.296 40 A HN 0.300 nan 8.150 nan 0.000 0.423 41 E N 1.584 121.772 120.200 -0.021 0.000 2.145 41 E HA 0.458 4.808 4.350 -0.000 0.000 0.270 41 E C -1.272 175.316 176.600 -0.019 0.000 0.906 41 E CA -0.405 55.987 56.400 -0.013 0.000 0.761 41 E CB 1.621 31.314 29.700 -0.012 0.000 1.116 41 E HN 0.403 nan 8.360 nan 0.000 0.408 42 V N 4.601 124.506 119.914 -0.015 0.000 2.455 42 V HA 0.056 4.176 4.120 -0.000 0.000 0.273 42 V C 1.439 177.517 176.094 -0.027 0.000 1.045 42 V CA 0.427 62.713 62.300 -0.025 0.000 0.976 42 V CB 0.811 32.620 31.823 -0.022 0.000 0.993 42 V HN 0.827 nan 8.190 nan 0.000 0.475 43 T N 0.650 115.184 114.554 -0.034 0.000 2.990 43 T HA 0.430 4.780 4.350 -0.000 0.000 0.250 43 T C 0.664 175.343 174.700 -0.035 0.000 1.041 43 T CA 0.433 62.514 62.100 -0.031 0.000 1.010 43 T CB 0.619 69.468 68.868 -0.032 0.000 1.003 43 T HN 0.972 nan 8.240 nan 0.000 0.499 44 G N 0.132 108.906 108.800 -0.043 0.000 2.703 44 G HA2 0.536 4.496 3.960 -0.000 0.000 0.294 44 G HA3 0.536 4.496 3.960 -0.000 0.000 0.294 44 G C -2.101 172.765 174.900 -0.056 0.000 1.451 44 G CA -0.601 44.471 45.100 -0.047 0.000 0.869 44 G HN 0.265 nan 8.290 nan 0.000 0.516 45 V N 1.316 121.196 119.914 -0.057 0.000 2.567 45 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 45 V C 0.327 176.380 176.094 -0.069 0.000 1.047 45 V CA -0.382 61.878 62.300 -0.066 0.000 0.880 45 V CB 1.077 32.856 31.823 -0.073 0.000 1.009 45 V HN 1.241 nan 8.190 nan 0.000 0.429 46 S N 3.185 118.845 115.700 -0.067 0.000 2.713 46 S HA 0.472 4.942 4.470 -0.000 0.000 0.296 46 S C 0.820 175.350 174.600 -0.116 0.000 1.114 46 S CA -0.578 57.579 58.200 -0.072 0.000 0.997 46 S CB 1.075 64.254 63.200 -0.036 0.000 1.249 46 S HN 0.468 nan 8.310 nan 0.000 0.534 47 N N 0.140 118.729 118.700 -0.185 0.000 2.120 47 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 47 N C 0.715 175.961 175.510 -0.440 0.000 1.024 47 N CA 1.616 54.426 53.050 -0.400 0.000 0.852 47 N CB -0.587 37.513 38.487 -0.645 0.000 1.003 47 N HN 0.684 nan 8.380 nan 0.000 0.424 48 Y N -0.205 120.123 120.300 0.046 0.000 2.500 48 Y HA 0.391 4.941 4.550 -0.000 0.000 0.246 48 Y C -0.238 175.707 175.900 0.075 0.000 1.146 48 Y CA -0.372 57.782 58.100 0.091 0.000 1.230 48 Y CB 0.519 39.075 38.460 0.160 0.000 1.214 48 Y HN -0.066 nan 8.280 nan 0.000 0.526 49 E N 0.340 120.596 120.200 0.093 0.000 2.343 49 E HA 0.644 4.994 4.350 -0.000 0.000 0.270 49 E C -1.265 175.285 176.600 -0.084 0.000 0.895 49 E CA -0.733 55.634 56.400 -0.054 0.000 0.767 49 E CB 2.816 32.435 29.700 -0.135 0.000 1.248 49 E HN -0.042 nan 8.360 nan 0.000 0.440 50 I N 2.256 122.752 120.570 -0.124 0.000 2.498 50 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 50 I C -0.784 175.262 176.117 -0.118 0.000 1.032 50 I CA -1.047 60.194 61.300 -0.097 0.000 1.073 50 I CB 1.332 39.290 38.000 -0.069 0.000 1.251 50 I HN 0.328 nan 8.210 nan 0.000 0.426 51 M N 7.065 126.609 119.600 -0.094 0.000 2.157 51 M HA 0.527 5.007 4.480 -0.000 0.000 0.354 51 M C -0.374 175.885 176.300 -0.069 0.000 1.170 51 M CA -0.770 54.476 55.300 -0.090 0.000 1.060 51 M CB 1.200 33.754 32.600 -0.076 0.000 1.615 51 M HN 0.413 nan 8.290 nan 0.000 0.460 52 V N 0.924 120.797 119.914 -0.068 0.000 3.007 52 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 52 V C -0.917 175.148 176.094 -0.048 0.000 1.120 52 V CA -1.083 61.185 62.300 -0.053 0.000 0.980 52 V CB 2.556 34.346 31.823 -0.055 0.000 1.033 52 V HN 0.905 nan 8.190 nan 0.000 0.429 53 K N 2.404 122.781 120.400 -0.038 0.000 2.293 53 K HA 0.711 5.031 4.320 -0.000 0.000 0.267 53 K C -1.422 175.157 176.600 -0.035 0.000 1.010 53 K CA -0.590 55.676 56.287 -0.034 0.000 0.875 53 K CB 1.752 34.236 32.500 -0.027 0.000 1.106 53 K HN 0.725 nan 8.250 nan 0.000 0.450 54 V N 5.545 125.436 119.914 -0.038 0.000 2.259 54 V HA 0.340 4.460 4.120 -0.000 0.000 0.267 54 V C 0.911 176.986 176.094 -0.033 0.000 1.051 54 V CA 0.407 62.684 62.300 -0.040 0.000 0.830 54 V CB -0.108 31.686 31.823 -0.048 0.000 1.080 54 V HN 1.185 nan 8.190 nan 0.000 0.467 55 G N 5.253 114.036 108.800 -0.028 0.000 2.543 55 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.286 55 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.286 55 G C 0.624 175.512 174.900 -0.021 0.000 1.153 55 G CA 0.519 45.605 45.100 -0.023 0.000 0.968 55 G HN 0.790 nan 8.290 nan 0.000 0.544 56 D N 1.543 121.931 120.400 -0.019 0.000 2.350 56 D HA 0.095 4.735 4.640 -0.000 0.000 0.213 56 D C 1.175 177.463 176.300 -0.020 0.000 1.031 56 D CA 0.304 54.294 54.000 -0.017 0.000 0.861 56 D CB -0.128 40.664 40.800 -0.014 0.000 0.926 56 D HN 0.706 nan 8.370 nan 0.000 0.520 57 R N 0.723 121.209 120.500 -0.023 0.000 2.390 57 R HA 0.367 4.707 4.340 -0.000 0.000 0.291 57 R C -0.329 175.953 176.300 -0.030 0.000 1.070 57 R CA -0.537 55.548 56.100 -0.025 0.000 1.014 57 R CB 0.480 30.764 30.300 -0.027 0.000 1.007 57 R HN -0.063 nan 8.270 nan 0.000 0.466 58 N N 3.400 122.081 118.700 -0.031 0.000 2.437 58 N HA 0.298 5.038 4.740 -0.000 0.000 0.259 58 N C -0.844 174.638 175.510 -0.046 0.000 0.983 58 N CA -0.281 52.746 53.050 -0.038 0.000 0.937 58 N CB 1.367 39.834 38.487 -0.034 0.000 1.122 58 N HN 0.333 nan 8.380 nan 0.000 0.499 59 L N 1.434 122.622 121.223 -0.059 0.000 2.342 59 L HA 0.568 4.908 4.340 -0.000 0.000 0.271 59 L C -0.124 176.679 176.870 -0.112 0.000 1.008 59 L CA -0.933 53.861 54.840 -0.076 0.000 0.818 59 L CB 2.358 44.374 42.059 -0.071 0.000 1.296 59 L HN 0.222 nan 8.230 nan 0.000 0.427 60 L N 3.382 124.512 121.223 -0.155 0.000 2.265 60 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 60 L C -0.972 175.694 176.870 -0.340 0.000 1.033 60 L CA -0.564 54.121 54.840 -0.259 0.000 0.814 60 L CB 1.344 43.215 42.059 -0.313 0.000 1.203 60 L HN 0.347 nan 8.230 nan 0.000 0.423 61 V N 5.404 125.136 119.914 -0.303 0.000 2.347 61 V HA 0.307 4.427 4.120 -0.000 0.000 0.280 61 V C -0.109 175.789 176.094 -0.327 0.000 1.021 61 V CA -0.468 61.679 62.300 -0.255 0.000 0.847 61 V CB 0.958 32.704 31.823 -0.129 0.000 0.990 61 V HN 0.477 nan 8.190 nan 0.000 0.444 62 F N 3.416 123.260 119.950 -0.176 0.000 2.484 62 F HA 0.255 4.782 4.527 -0.000 0.000 0.360 62 F C 1.606 177.211 175.800 -0.325 0.000 1.101 62 F CA -0.179 57.622 58.000 -0.333 0.000 1.251 62 F CB 0.579 39.135 39.000 -0.741 0.000 1.132 62 F HN 0.459 nan 8.300 nan 0.000 0.570 63 K N 1.582 121.976 120.400 -0.010 0.000 2.209 63 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 63 K C 1.912 178.548 176.600 0.060 0.000 1.048 63 K CA 1.506 57.814 56.287 0.035 0.000 0.940 63 K CB -0.355 32.205 32.500 0.099 0.000 0.729 63 K HN 0.762 nan 8.250 nan 0.000 0.451 64 H N -1.077 118.098 119.070 0.176 0.000 2.521 64 H HA 0.102 4.658 4.556 -0.000 0.000 0.286 64 H C 1.427 176.808 175.328 0.089 0.000 1.034 64 H CA 0.852 56.965 56.048 0.107 0.000 1.278 64 H CB 0.073 29.865 29.762 0.050 0.000 1.386 64 H HN 0.140 nan 8.280 nan 0.000 0.567 65 A N 1.432 124.324 122.820 0.119 0.000 2.308 65 A HA 0.277 4.597 4.320 -0.000 0.000 0.217 65 A C 0.998 178.633 177.584 0.085 0.000 1.216 65 A CA -0.377 51.753 52.037 0.155 0.000 0.864 65 A CB 0.030 19.110 19.000 0.134 0.000 0.902 65 A HN 0.249 nan 8.150 nan 0.000 0.499 66 I N -0.005 120.607 120.570 0.069 0.000 2.385 66 I HA 0.210 4.380 4.170 -0.000 0.000 0.294 66 I C 0.175 176.338 176.117 0.076 0.000 0.988 66 I CA -0.611 60.721 61.300 0.054 0.000 1.265 66 I CB 1.549 39.577 38.000 0.047 0.000 1.388 66 I HN 0.038 nan 8.210 nan 0.000 0.480 67 D N 3.869 124.299 120.400 0.049 0.000 2.202 67 D HA 0.042 4.682 4.640 -0.000 0.000 0.214 67 D C -0.518 175.902 176.300 0.199 0.000 0.967 67 D CA 1.686 55.743 54.000 0.096 0.000 0.871 67 D CB 0.289 41.122 40.800 0.056 0.000 1.020 67 D HN 0.538 nan 8.370 nan 0.000 0.474 68 Y N -1.988 118.383 120.300 0.120 0.000 2.713 68 Y HA 0.585 5.135 4.550 -0.000 0.000 0.335 68 Y C -1.645 174.382 175.900 0.212 0.000 1.222 68 Y CA -1.410 56.754 58.100 0.106 0.000 1.061 68 Y CB 0.957 39.425 38.460 0.013 0.000 1.314 68 Y HN -0.304 nan 8.280 nan 0.000 0.453 69 I N 1.771 122.595 120.570 0.424 0.000 2.499 69 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 69 I C -0.983 175.402 176.117 0.446 0.000 1.048 69 I CA -0.741 60.788 61.300 0.382 0.000 1.062 69 I CB 2.168 40.318 38.000 0.251 0.000 1.238 69 I HN 0.748 nan 8.210 nan 0.000 0.426 70 E N 6.670 127.135 120.200 0.442 0.000 2.197 70 E HA 0.437 4.787 4.350 -0.000 0.000 0.281 70 E C -1.609 175.129 176.600 0.231 0.000 0.995 70 E CA -0.412 56.149 56.400 0.269 0.000 0.808 70 E CB 1.155 31.039 29.700 0.308 0.000 1.093 70 E HN 0.492 nan 8.360 nan 0.000 0.394 71 Y N 0.000 120.361 120.300 0.101 0.000 2.660 71 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 71 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 71 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 71 Y HN 0.000 nan 8.280 nan 0.000 0.758