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_A 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 0.000 177.341 177.300 0.068 0.000 1.155 15 P CA 0.000 63.130 63.100 0.051 0.000 0.800 15 P CB 0.000 31.712 31.700 0.020 0.000 0.726 16 N N 0.492 119.231 118.700 0.065 0.000 2.741 16 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 16 N C -0.466 175.063 175.510 0.032 0.000 1.112 16 N CA 0.682 53.754 53.050 0.036 0.000 0.750 16 N CB -1.282 37.211 38.487 0.009 0.000 1.119 16 N HN 0.478 nan 8.380 nan 0.000 0.561 17 F N 1.889 121.789 119.950 -0.084 0.000 2.459 17 F HA 0.357 4.884 4.527 -0.000 0.000 0.346 17 F C 0.650 176.359 175.800 -0.152 0.000 1.128 17 F CA 0.073 57.991 58.000 -0.136 0.000 1.268 17 F CB 0.635 39.529 39.000 -0.177 0.000 1.161 17 F HN 0.240 nan 8.300 nan 0.000 0.583 18 E N 4.031 123.443 120.200 -1.313 0.000 2.321 18 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 18 E C -1.081 174.829 176.600 -1.151 0.000 0.902 18 E CA -0.733 55.104 56.400 -0.939 0.000 0.758 18 E CB 0.841 30.296 29.700 -0.408 0.000 1.213 18 E HN 0.688 nan 8.360 nan 0.000 0.426 19 Y N 1.871 121.828 120.300 -0.572 0.000 2.373 19 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 19 Y C 2.521 178.258 175.900 -0.272 0.000 1.129 19 Y CA 1.487 59.398 58.100 -0.316 0.000 1.226 19 Y CB -0.106 38.303 38.460 -0.085 0.000 1.000 19 Y HN 0.805 nan 8.280 nan 0.000 0.549 20 A N 0.558 123.315 122.820 -0.104 0.000 2.024 20 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 20 A C 2.231 179.732 177.584 -0.137 0.000 1.164 20 A CA 1.485 53.458 52.037 -0.107 0.000 0.643 20 A CB -0.491 18.458 19.000 -0.086 0.000 0.806 20 A HN 0.424 nan 8.150 nan 0.000 0.451 21 R N -0.612 119.775 120.500 -0.188 0.000 2.115 21 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 21 R C 2.052 178.282 176.300 -0.116 0.000 1.111 21 R CA 1.310 57.316 56.100 -0.157 0.000 0.976 21 R CB -0.289 29.896 30.300 -0.192 0.000 0.870 21 R HN 0.516 nan 8.270 nan 0.000 0.445 22 R N 0.671 121.101 120.500 -0.116 0.000 2.293 22 R HA -0.034 4.306 4.340 -0.000 0.000 0.219 22 R C 1.857 178.105 176.300 -0.086 0.000 1.091 22 R CA 0.677 56.733 56.100 -0.072 0.000 1.004 22 R CB -0.178 30.100 30.300 -0.036 0.000 0.865 22 R HN 0.224 nan 8.270 nan 0.000 0.469 23 L N 0.382 121.539 121.223 -0.110 0.000 2.492 23 L HA 0.000 4.340 4.340 -0.000 0.000 0.223 23 L C 0.728 177.567 176.870 -0.052 0.000 1.132 23 L CA -0.165 54.617 54.840 -0.097 0.000 0.850 23 L CB -0.360 41.636 42.059 -0.104 0.000 0.966 23 L HN 0.122 nan 8.230 nan 0.000 0.454 24 N N 1.227 119.895 118.700 -0.054 0.000 2.365 24 N HA 0.000 4.740 4.740 -0.000 0.000 0.265 24 N C 1.076 176.572 175.510 -0.024 0.000 1.288 24 N CA 1.393 54.420 53.050 -0.040 0.000 0.869 24 N CB 0.867 39.328 38.487 -0.044 0.000 1.071 24 N HN 0.351 nan 8.380 nan 0.000 0.480 25 G N 2.308 111.098 108.800 -0.017 0.000 2.194 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 25 G C -0.012 174.890 174.900 0.004 0.000 0.987 25 G CA 0.068 45.164 45.100 -0.007 0.000 0.635 25 G HN 0.595 nan 8.290 nan 0.000 0.520 26 K N 0.386 120.791 120.400 0.008 0.000 2.118 26 K HA 0.548 4.868 4.320 -0.000 0.000 0.254 26 K C -0.003 176.617 176.600 0.032 0.000 0.961 26 K CA -0.753 55.551 56.287 0.029 0.000 0.876 26 K CB 1.394 33.922 32.500 0.047 0.000 1.077 26 K HN 0.035 nan 8.250 nan 0.000 0.440 27 K N 1.969 122.395 120.400 0.044 0.000 2.258 27 K HA 0.232 4.552 4.320 -0.000 0.000 0.284 27 K C -0.346 176.295 176.600 0.068 0.000 1.051 27 K CA -0.430 55.880 56.287 0.039 0.000 0.923 27 K CB 0.932 33.451 32.500 0.031 0.000 1.046 27 K HN 0.401 nan 8.250 nan 0.000 0.474 28 V N -0.406 119.542 119.914 0.058 0.000 3.130 28 V HA 0.533 4.652 4.120 -0.000 0.000 0.310 28 V C -1.082 175.038 176.094 0.042 0.000 1.158 28 V CA -1.258 61.097 62.300 0.093 0.000 1.029 28 V CB 1.967 33.862 31.823 0.120 0.000 1.057 28 V HN 0.582 nan 8.190 nan 0.000 0.436 29 K N 2.101 122.541 120.400 0.067 0.000 2.307 29 K HA 0.687 5.006 4.320 -0.000 0.000 0.263 29 K C -1.241 175.320 176.600 -0.066 0.000 0.973 29 K CA -0.423 55.826 56.287 -0.064 0.000 0.846 29 K CB 1.999 34.447 32.500 -0.086 0.000 1.100 29 K HN 0.638 nan 8.250 nan 0.000 0.438 30 I N 3.977 124.425 120.570 -0.203 0.000 2.339 30 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 30 I C -0.674 175.263 176.117 -0.301 0.000 0.994 30 I CA -0.703 60.527 61.300 -0.116 0.000 1.191 30 I CB 0.674 38.631 38.000 -0.073 0.000 1.343 30 I HN 0.415 nan 8.210 nan 0.000 0.458 31 F N 6.845 126.628 119.950 -0.279 0.000 2.313 31 F HA 0.399 4.926 4.527 -0.000 0.000 0.369 31 F C 0.353 176.018 175.800 -0.224 0.000 1.109 31 F CA -0.610 57.185 58.000 -0.343 0.000 1.132 31 F CB 0.559 39.103 39.000 -0.759 0.000 1.291 31 F HN 0.194 nan 8.300 nan 0.000 0.496 32 L N 3.754 124.967 121.223 -0.018 0.000 2.472 32 L HA 0.292 4.632 4.340 -0.000 0.000 0.260 32 L C 1.873 178.771 176.870 0.046 0.000 1.209 32 L CA -0.529 54.320 54.840 0.016 0.000 0.817 32 L CB 0.720 42.781 42.059 0.003 0.000 1.106 32 L HN 0.641 nan 8.230 nan 0.000 0.479 33 R N 0.648 121.186 120.500 0.063 0.000 2.285 33 R HA -0.101 4.238 4.340 -0.000 0.000 0.213 33 R C 0.791 177.126 176.300 0.059 0.000 1.068 33 R CA 1.293 57.436 56.100 0.071 0.000 1.004 33 R CB -0.497 29.853 30.300 0.082 0.000 0.873 33 R HN 0.758 nan 8.270 nan 0.000 0.467 34 N N -0.243 118.486 118.700 0.048 0.000 2.230 34 N HA 0.116 4.856 4.740 -0.000 0.000 0.202 34 N C 0.987 176.517 175.510 0.034 0.000 1.119 34 N CA 0.478 53.551 53.050 0.038 0.000 0.851 34 N CB 0.987 39.493 38.487 0.032 0.000 0.990 34 N HN 0.389 nan 8.380 nan 0.000 0.497 35 G N -0.203 108.622 108.800 0.041 0.000 2.279 35 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.223 35 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.223 35 G C -0.173 174.735 174.900 0.013 0.000 1.015 35 G CA -0.024 45.101 45.100 0.043 0.000 0.621 35 G HN 0.444 nan 8.290 nan 0.000 0.506 36 E N 0.231 120.424 120.200 -0.012 0.000 2.437 36 E HA 0.380 4.730 4.350 -0.000 0.000 0.263 36 E C -0.123 176.400 176.600 -0.128 0.000 1.030 36 E CA 0.516 56.883 56.400 -0.054 0.000 0.934 36 E CB 1.077 30.750 29.700 -0.045 0.000 0.943 36 E HN 0.259 nan 8.360 nan 0.000 0.444 37 V N 4.524 124.320 119.914 -0.196 0.000 2.531 37 V HA 0.302 4.422 4.120 -0.000 0.000 0.301 37 V C -0.373 175.555 176.094 -0.275 0.000 1.034 37 V CA -0.734 61.337 62.300 -0.382 0.000 0.865 37 V CB 1.363 32.867 31.823 -0.532 0.000 0.995 37 V HN 0.462 nan 8.190 nan 0.000 0.424 38 L N 3.445 124.504 121.223 -0.273 0.000 2.287 38 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 38 L C -0.288 176.480 176.870 -0.169 0.000 1.022 38 L CA -0.453 54.283 54.840 -0.173 0.000 0.814 38 L CB 1.476 43.461 42.059 -0.123 0.000 1.217 38 L HN 0.577 nan 8.230 nan 0.000 0.420 39 D N 3.551 123.876 120.400 -0.125 0.000 2.422 39 D HA 0.497 5.137 4.640 -0.000 0.000 0.227 39 D C -0.496 175.768 176.300 -0.059 0.000 1.190 39 D CA 0.101 54.049 54.000 -0.087 0.000 0.905 39 D CB 0.976 41.736 40.800 -0.068 0.000 1.034 39 D HN 0.587 nan 8.370 nan 0.000 0.507 40 A N 3.518 126.309 122.820 -0.048 0.000 2.430 40 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 40 A C -0.635 176.938 177.584 -0.018 0.000 1.124 40 A CA -0.864 51.151 52.037 -0.037 0.000 0.766 40 A CB 1.356 20.329 19.000 -0.045 0.000 1.328 40 A HN 0.520 nan 8.150 nan 0.000 0.424 41 E N 1.337 121.525 120.200 -0.019 0.000 2.129 41 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 41 E C -1.286 175.302 176.600 -0.019 0.000 0.900 41 E CA -0.561 55.832 56.400 -0.011 0.000 0.755 41 E CB 1.322 31.016 29.700 -0.010 0.000 1.117 41 E HN 0.409 nan 8.360 nan 0.000 0.410 42 V N 4.703 124.607 119.914 -0.016 0.000 2.485 42 V HA -0.001 4.118 4.120 -0.000 0.000 0.287 42 V C 1.396 177.472 176.094 -0.029 0.000 1.022 42 V CA 0.958 63.241 62.300 -0.027 0.000 1.067 42 V CB 0.713 32.519 31.823 -0.028 0.000 0.967 42 V HN 0.924 nan 8.190 nan 0.000 0.479 43 T N 0.646 115.178 114.554 -0.036 0.000 3.023 43 T HA 0.460 4.810 4.350 -0.000 0.000 0.253 43 T C 0.589 175.265 174.700 -0.039 0.000 1.038 43 T CA 0.400 62.480 62.100 -0.034 0.000 0.962 43 T CB 0.535 69.383 68.868 -0.033 0.000 1.018 43 T HN 1.052 nan 8.240 nan 0.000 0.521 44 G N 0.089 108.860 108.800 -0.048 0.000 2.667 44 G HA2 0.530 4.490 3.960 -0.000 0.000 0.294 44 G HA3 0.530 4.490 3.960 -0.000 0.000 0.294 44 G C -2.138 172.724 174.900 -0.064 0.000 1.467 44 G CA -0.573 44.495 45.100 -0.053 0.000 0.852 44 G HN 0.297 nan 8.290 nan 0.000 0.521 45 V N 1.038 120.912 119.914 -0.067 0.000 2.668 45 V HA 0.766 4.886 4.120 -0.000 0.000 0.304 45 V C 0.215 176.261 176.094 -0.080 0.000 1.071 45 V CA -0.323 61.929 62.300 -0.079 0.000 0.894 45 V CB 1.345 33.115 31.823 -0.088 0.000 1.008 45 V HN 1.325 nan 8.190 nan 0.000 0.425 46 S N 2.837 118.489 115.700 -0.080 0.000 2.823 46 S HA 0.504 4.974 4.470 -0.000 0.000 0.316 46 S C 0.640 175.166 174.600 -0.124 0.000 1.116 46 S CA -0.685 57.468 58.200 -0.078 0.000 0.911 46 S CB 1.357 64.536 63.200 -0.035 0.000 1.276 46 S HN 0.461 nan 8.310 nan 0.000 0.565 47 N N -0.072 118.522 118.700 -0.177 0.000 2.223 47 N HA 0.027 4.767 4.740 -0.000 0.000 0.185 47 N C 0.534 175.734 175.510 -0.516 0.000 1.016 47 N CA 1.521 54.327 53.050 -0.406 0.000 0.863 47 N CB -0.515 37.621 38.487 -0.585 0.000 0.983 47 N HN 0.669 nan 8.380 nan 0.000 0.429 48 Y N -0.419 119.896 120.300 0.026 0.000 2.453 48 Y HA 0.384 4.934 4.550 -0.000 0.000 0.247 48 Y C -0.096 175.829 175.900 0.042 0.000 1.124 48 Y CA -0.370 57.771 58.100 0.068 0.000 1.243 48 Y CB 0.673 39.217 38.460 0.139 0.000 1.213 48 Y HN -0.083 nan 8.280 nan 0.000 0.523 49 E N 0.284 120.520 120.200 0.060 0.000 2.336 49 E HA 0.670 5.020 4.350 -0.000 0.000 0.267 49 E C -1.315 175.216 176.600 -0.115 0.000 0.906 49 E CA -0.787 55.550 56.400 -0.105 0.000 0.781 49 E CB 2.832 32.411 29.700 -0.201 0.000 1.261 49 E HN -0.070 nan 8.360 nan 0.000 0.436 50 I N 2.102 122.580 120.570 -0.153 0.000 2.512 50 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 50 I C -0.874 175.167 176.117 -0.128 0.000 1.069 50 I CA -0.908 60.323 61.300 -0.115 0.000 1.056 50 I CB 1.295 39.246 38.000 -0.083 0.000 1.229 50 I HN 0.312 nan 8.210 nan 0.000 0.429 51 M N 6.987 126.524 119.600 -0.105 0.000 2.216 51 M HA 0.540 5.020 4.480 -0.000 0.000 0.356 51 M C -0.280 175.977 176.300 -0.072 0.000 1.205 51 M CA -0.684 54.559 55.300 -0.095 0.000 1.122 51 M CB 1.111 33.663 32.600 -0.080 0.000 1.571 51 M HN 0.412 nan 8.290 nan 0.000 0.464 52 V N 0.555 120.428 119.914 -0.068 0.000 3.049 52 V HA 0.677 4.797 4.120 -0.000 0.000 0.309 52 V C -0.951 175.115 176.094 -0.047 0.000 1.148 52 V CA -1.101 61.167 62.300 -0.053 0.000 0.990 52 V CB 2.522 34.313 31.823 -0.054 0.000 1.039 52 V HN 0.909 nan 8.190 nan 0.000 0.430 53 K N 2.160 122.538 120.400 -0.038 0.000 2.213 53 K HA 0.776 5.095 4.320 -0.000 0.000 0.270 53 K C -1.582 174.998 176.600 -0.033 0.000 1.002 53 K CA -0.627 55.641 56.287 -0.033 0.000 0.868 53 K CB 1.920 34.404 32.500 -0.026 0.000 1.093 53 K HN 0.739 nan 8.250 nan 0.000 0.454 54 V N 4.933 124.826 119.914 -0.034 0.000 2.325 54 V HA 0.352 4.472 4.120 -0.000 0.000 0.280 54 V C 0.742 176.818 176.094 -0.030 0.000 1.016 54 V CA 0.113 62.392 62.300 -0.036 0.000 0.818 54 V CB 0.289 32.086 31.823 -0.043 0.000 1.019 54 V HN 1.197 nan 8.190 nan 0.000 0.434 55 G N 5.192 113.976 108.800 -0.026 0.000 2.591 55 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.298 55 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.298 55 G C 0.378 175.267 174.900 -0.019 0.000 1.195 55 G CA 0.672 45.760 45.100 -0.021 0.000 0.989 55 G HN 0.626 nan 8.290 nan 0.000 0.551 56 D N 1.704 122.094 120.400 -0.018 0.000 2.340 56 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 56 D C 1.411 177.700 176.300 -0.018 0.000 1.039 56 D CA 0.461 54.452 54.000 -0.016 0.000 0.866 56 D CB 0.031 40.824 40.800 -0.013 0.000 0.913 56 D HN 0.488 nan 8.370 nan 0.000 0.523 57 R N 1.242 121.729 120.500 -0.021 0.000 2.297 57 R HA 0.314 4.654 4.340 -0.000 0.000 0.308 57 R C -0.112 176.172 176.300 -0.027 0.000 1.029 57 R CA -0.502 55.584 56.100 -0.023 0.000 0.929 57 R CB 0.792 31.078 30.300 -0.024 0.000 1.046 57 R HN -0.125 nan 8.270 nan 0.000 0.461 58 N N 3.018 121.701 118.700 -0.028 0.000 2.426 58 N HA 0.278 5.018 4.740 -0.000 0.000 0.275 58 N C -1.079 174.406 175.510 -0.041 0.000 1.019 58 N CA -0.390 52.640 53.050 -0.034 0.000 0.941 58 N CB 1.452 39.920 38.487 -0.031 0.000 1.123 58 N HN 0.156 nan 8.380 nan 0.000 0.486 59 L N 1.816 123.007 121.223 -0.054 0.000 2.386 59 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 59 L C -0.422 176.387 176.870 -0.102 0.000 0.993 59 L CA -0.509 54.291 54.840 -0.068 0.000 0.819 59 L CB 2.047 44.069 42.059 -0.062 0.000 1.294 59 L HN 0.366 nan 8.230 nan 0.000 0.414 60 L N 4.169 125.311 121.223 -0.136 0.000 2.287 60 L HA 0.734 5.074 4.340 -0.000 0.000 0.287 60 L C -1.220 175.467 176.870 -0.305 0.000 1.022 60 L CA -0.522 54.178 54.840 -0.234 0.000 0.814 60 L CB 1.319 43.216 42.059 -0.270 0.000 1.217 60 L HN 0.363 nan 8.230 nan 0.000 0.420 61 V N 5.067 124.796 119.914 -0.309 0.000 2.448 61 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 61 V C -0.337 175.550 176.094 -0.345 0.000 1.025 61 V CA -0.489 61.664 62.300 -0.245 0.000 0.859 61 V CB 1.528 33.278 31.823 -0.122 0.000 0.988 61 V HN 0.478 nan 8.190 nan 0.000 0.431 62 F N 3.185 123.041 119.950 -0.157 0.000 2.427 62 F HA 0.355 4.882 4.527 -0.000 0.000 0.352 62 F C 1.563 177.162 175.800 -0.336 0.000 1.100 62 F CA -0.299 57.497 58.000 -0.339 0.000 1.191 62 F CB 1.000 39.582 39.000 -0.697 0.000 1.128 62 F HN 0.467 nan 8.300 nan 0.000 0.533 63 K N 1.706 122.074 120.400 -0.054 0.000 2.152 63 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 63 K C 1.984 178.615 176.600 0.050 0.000 1.048 63 K CA 1.682 57.974 56.287 0.009 0.000 0.933 63 K CB -0.342 32.194 32.500 0.061 0.000 0.721 63 K HN 0.761 nan 8.250 nan 0.000 0.447 64 H N -1.131 118.052 119.070 0.188 0.000 2.518 64 H HA 0.044 4.600 4.556 -0.000 0.000 0.289 64 H C 1.418 176.808 175.328 0.103 0.000 1.051 64 H CA 0.902 57.025 56.048 0.124 0.000 1.280 64 H CB -0.001 29.809 29.762 0.081 0.000 1.380 64 H HN 0.144 nan 8.280 nan 0.000 0.566 65 A N 1.413 124.365 122.820 0.220 0.000 2.275 65 A HA 0.291 4.611 4.320 -0.000 0.000 0.212 65 A C 0.875 178.528 177.584 0.115 0.000 1.201 65 A CA -0.352 51.808 52.037 0.205 0.000 0.843 65 A CB -0.066 19.056 19.000 0.204 0.000 0.873 65 A HN 0.265 nan 8.150 nan 0.000 0.492 66 I N 0.060 120.689 120.570 0.098 0.000 2.354 66 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 66 I C 0.015 176.193 176.117 0.101 0.000 0.989 66 I CA -0.671 60.675 61.300 0.076 0.000 1.188 66 I CB 1.706 39.742 38.000 0.060 0.000 1.342 66 I HN 0.027 nan 8.210 nan 0.000 0.457 67 D N 4.713 125.168 120.400 0.092 0.000 2.106 67 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 67 D C -0.376 176.072 176.300 0.246 0.000 0.977 67 D CA 1.989 56.081 54.000 0.154 0.000 0.844 67 D CB 0.165 41.063 40.800 0.164 0.000 1.002 67 D HN 0.549 nan 8.370 nan 0.000 0.461 68 Y N -2.091 118.275 120.300 0.111 0.000 2.670 68 Y HA 0.601 5.151 4.550 -0.000 0.000 0.334 68 Y C -1.472 174.551 175.900 0.205 0.000 1.185 68 Y CA -1.380 56.776 58.100 0.092 0.000 1.053 68 Y CB 1.022 39.473 38.460 -0.014 0.000 1.298 68 Y HN -0.297 nan 8.280 nan 0.000 0.459 69 I N 1.836 122.621 120.570 0.360 0.000 2.498 69 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 69 I C -0.909 175.469 176.117 0.434 0.000 1.032 69 I CA -0.771 60.734 61.300 0.342 0.000 1.073 69 I CB 2.142 40.284 38.000 0.237 0.000 1.251 69 I HN 0.743 nan 8.210 nan 0.000 0.426 70 E N 6.648 127.112 120.200 0.439 0.000 2.174 70 E HA 0.425 4.775 4.350 -0.000 0.000 0.282 70 E C -1.618 175.136 176.600 0.257 0.000 0.992 70 E CA -0.415 56.166 56.400 0.303 0.000 0.803 70 E CB 1.078 30.982 29.700 0.340 0.000 1.090 70 E HN 0.489 nan 8.360 nan 0.000 0.396 71 Y N 0.000 120.364 120.300 0.106 0.000 2.660 71 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 71 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 71 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 71 Y HN 0.000 nan 8.280 nan 0.000 0.758