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_C 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 0.000 177.319 177.300 0.032 0.000 1.155 15 P CA 0.000 63.117 63.100 0.028 0.000 0.800 15 P CB 0.000 31.718 31.700 0.029 0.000 0.726 16 N N 0.492 119.212 118.700 0.034 0.000 3.324 16 N HA 0.382 5.122 4.740 -0.000 0.000 0.302 16 N C -1.641 173.907 175.510 0.064 0.000 1.360 16 N CA -0.167 52.895 53.050 0.019 0.000 1.190 16 N CB -0.722 37.766 38.487 0.000 0.000 1.462 16 N HN 0.370 nan 8.380 nan 0.000 0.532 17 F N 0.973 120.862 119.950 -0.101 0.000 2.569 17 F HA 0.457 4.984 4.527 -0.000 0.000 0.312 17 F C -1.300 174.397 175.800 -0.171 0.000 1.109 17 F CA -0.708 57.203 58.000 -0.149 0.000 0.919 17 F CB 1.412 40.302 39.000 -0.185 0.000 1.211 17 F HN 0.213 nan 8.300 nan 0.000 0.446 18 E N 4.114 123.643 120.200 -1.119 0.000 2.343 18 E HA 0.197 4.547 4.350 -0.000 0.000 0.278 18 E C -1.081 174.879 176.600 -1.067 0.000 0.910 18 E CA -0.747 55.164 56.400 -0.814 0.000 0.757 18 E CB 1.442 30.937 29.700 -0.343 0.000 1.218 18 E HN 0.662 nan 8.360 nan 0.000 0.435 19 Y N 1.141 121.175 120.300 -0.443 0.000 2.352 19 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 19 Y C 2.496 178.242 175.900 -0.256 0.000 1.136 19 Y CA 1.613 59.561 58.100 -0.253 0.000 1.227 19 Y CB -0.250 38.200 38.460 -0.016 0.000 0.991 19 Y HN 0.809 nan 8.280 nan 0.000 0.545 20 A N 0.351 123.114 122.820 -0.095 0.000 1.972 20 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 20 A C 2.205 179.701 177.584 -0.148 0.000 1.169 20 A CA 1.442 53.417 52.037 -0.104 0.000 0.635 20 A CB -0.534 18.421 19.000 -0.076 0.000 0.810 20 A HN 0.410 nan 8.150 nan 0.000 0.446 21 R N -0.581 119.793 120.500 -0.210 0.000 2.200 21 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 21 R C 2.035 178.244 176.300 -0.153 0.000 1.127 21 R CA 1.118 57.103 56.100 -0.191 0.000 0.989 21 R CB -0.211 29.941 30.300 -0.248 0.000 0.869 21 R HN 0.484 nan 8.270 nan 0.000 0.459 22 R N 0.271 120.677 120.500 -0.157 0.000 2.280 22 R HA -0.018 4.322 4.340 -0.000 0.000 0.207 22 R C 1.686 177.919 176.300 -0.113 0.000 1.043 22 R CA 0.729 56.765 56.100 -0.107 0.000 1.006 22 R CB 0.002 30.260 30.300 -0.069 0.000 0.885 22 R HN 0.278 nan 8.270 nan 0.000 0.467 23 L N 0.197 121.341 121.223 -0.132 0.000 2.446 23 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 23 L C 0.715 177.549 176.870 -0.060 0.000 1.116 23 L CA -0.256 54.520 54.840 -0.108 0.000 0.844 23 L CB -0.434 41.556 42.059 -0.115 0.000 0.970 23 L HN 0.035 nan 8.230 nan 0.000 0.457 24 N N 1.583 120.244 118.700 -0.065 0.000 2.294 24 N HA -0.018 4.722 4.740 -0.000 0.000 0.263 24 N C 1.107 176.598 175.510 -0.032 0.000 1.281 24 N CA 1.411 54.431 53.050 -0.050 0.000 0.846 24 N CB 0.592 39.045 38.487 -0.057 0.000 1.061 24 N HN 0.368 nan 8.380 nan 0.000 0.478 25 G N 1.837 110.622 108.800 -0.025 0.000 2.141 25 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 25 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 25 G C -0.129 174.770 174.900 -0.002 0.000 0.982 25 G CA 0.368 45.459 45.100 -0.014 0.000 0.662 25 G HN 0.637 nan 8.290 nan 0.000 0.527 26 K N -0.178 120.222 120.400 0.001 0.000 2.281 26 K HA 0.575 4.895 4.320 -0.000 0.000 0.242 26 K C -0.187 176.428 176.600 0.025 0.000 0.971 26 K CA -1.053 55.247 56.287 0.021 0.000 0.834 26 K CB 1.259 33.782 32.500 0.037 0.000 1.181 26 K HN -0.102 nan 8.250 nan 0.000 0.435 27 K N 2.276 122.698 120.400 0.037 0.000 2.276 27 K HA 0.251 4.571 4.320 -0.000 0.000 0.285 27 K C -0.261 176.376 176.600 0.062 0.000 1.062 27 K CA -0.231 56.077 56.287 0.035 0.000 0.918 27 K CB 0.957 33.474 32.500 0.029 0.000 1.055 27 K HN 0.538 nan 8.250 nan 0.000 0.477 28 V N -0.371 119.576 119.914 0.054 0.000 3.160 28 V HA 0.572 4.692 4.120 -0.000 0.000 0.310 28 V C -0.808 175.315 176.094 0.047 0.000 1.181 28 V CA -1.232 61.122 62.300 0.090 0.000 1.047 28 V CB 2.220 34.108 31.823 0.109 0.000 1.068 28 V HN 0.551 nan 8.190 nan 0.000 0.441 29 K N 2.323 122.769 120.400 0.077 0.000 2.307 29 K HA 0.672 4.992 4.320 -0.000 0.000 0.263 29 K C -1.200 175.375 176.600 -0.042 0.000 0.973 29 K CA -0.408 55.853 56.287 -0.043 0.000 0.846 29 K CB 1.963 34.437 32.500 -0.044 0.000 1.100 29 K HN 0.643 nan 8.250 nan 0.000 0.438 30 I N 4.047 124.509 120.570 -0.180 0.000 2.312 30 I HA 0.238 4.407 4.170 -0.000 0.000 0.290 30 I C -0.609 175.336 176.117 -0.286 0.000 1.008 30 I CA -0.687 60.547 61.300 -0.109 0.000 1.226 30 I CB 0.529 38.488 38.000 -0.068 0.000 1.371 30 I HN 0.422 nan 8.210 nan 0.000 0.468 31 F N 6.897 126.690 119.950 -0.261 0.000 2.334 31 F HA 0.358 4.885 4.527 -0.000 0.000 0.365 31 F C 0.490 176.151 175.800 -0.233 0.000 1.124 31 F CA -0.500 57.296 58.000 -0.341 0.000 1.166 31 F CB 0.362 38.904 39.000 -0.764 0.000 1.355 31 F HN 0.222 nan 8.300 nan 0.000 0.532 32 L N 3.756 124.959 121.223 -0.033 0.000 2.472 32 L HA 0.235 4.575 4.340 -0.000 0.000 0.260 32 L C 1.881 178.769 176.870 0.029 0.000 1.209 32 L CA -0.403 54.437 54.840 0.000 0.000 0.817 32 L CB 0.742 42.795 42.059 -0.009 0.000 1.106 32 L HN 0.634 nan 8.230 nan 0.000 0.479 33 R N 0.633 121.162 120.500 0.048 0.000 2.316 33 R HA -0.089 4.251 4.340 -0.000 0.000 0.202 33 R C 0.805 177.135 176.300 0.050 0.000 1.029 33 R CA 1.127 57.263 56.100 0.060 0.000 1.018 33 R CB -0.444 29.902 30.300 0.076 0.000 0.888 33 R HN 0.737 nan 8.270 nan 0.000 0.471 34 N N -0.055 118.669 118.700 0.040 0.000 2.270 34 N HA 0.097 4.837 4.740 -0.000 0.000 0.198 34 N C 1.024 176.551 175.510 0.027 0.000 1.117 34 N CA 0.528 53.598 53.050 0.032 0.000 0.845 34 N CB 0.874 39.378 38.487 0.027 0.000 0.980 34 N HN 0.381 nan 8.380 nan 0.000 0.486 35 G N -0.147 108.673 108.800 0.033 0.000 2.268 35 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.240 35 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.240 35 G C -0.206 174.698 174.900 0.007 0.000 1.010 35 G CA 0.078 45.199 45.100 0.036 0.000 0.618 35 G HN 0.465 nan 8.290 nan 0.000 0.516 36 E N 0.089 120.279 120.200 -0.017 0.000 2.437 36 E HA 0.377 4.727 4.350 -0.000 0.000 0.263 36 E C -0.234 176.290 176.600 -0.128 0.000 1.030 36 E CA 0.427 56.793 56.400 -0.057 0.000 0.934 36 E CB 1.443 31.113 29.700 -0.049 0.000 0.943 36 E HN 0.200 nan 8.360 nan 0.000 0.444 37 V N 4.512 124.307 119.914 -0.198 0.000 2.443 37 V HA 0.222 4.342 4.120 -0.000 0.000 0.293 37 V C -0.322 175.601 176.094 -0.285 0.000 1.021 37 V CA -0.611 61.454 62.300 -0.391 0.000 0.848 37 V CB 1.056 32.545 31.823 -0.555 0.000 0.998 37 V HN 0.453 nan 8.190 nan 0.000 0.424 38 L N 4.135 125.202 121.223 -0.259 0.000 2.265 38 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 38 L C 0.037 176.809 176.870 -0.163 0.000 1.058 38 L CA -0.362 54.378 54.840 -0.167 0.000 0.809 38 L CB 0.836 42.825 42.059 -0.117 0.000 1.179 38 L HN 0.529 nan 8.230 nan 0.000 0.429 39 D N 4.235 124.561 120.400 -0.122 0.000 2.402 39 D HA 0.393 5.033 4.640 -0.000 0.000 0.235 39 D C -0.131 176.135 176.300 -0.056 0.000 1.226 39 D CA 0.224 54.173 54.000 -0.085 0.000 0.918 39 D CB 1.541 42.301 40.800 -0.066 0.000 1.043 39 D HN 0.596 nan 8.370 nan 0.000 0.506 40 A N 2.928 125.721 122.820 -0.045 0.000 2.384 40 A HA 0.521 4.841 4.320 -0.000 0.000 0.312 40 A C -0.181 177.392 177.584 -0.018 0.000 1.113 40 A CA -0.709 51.307 52.037 -0.035 0.000 0.779 40 A CB 1.843 20.817 19.000 -0.042 0.000 1.307 40 A HN 0.368 nan 8.150 nan 0.000 0.436 41 E N 0.514 120.702 120.200 -0.020 0.000 2.145 41 E HA 0.457 4.807 4.350 -0.000 0.000 0.270 41 E C -1.139 175.448 176.600 -0.021 0.000 0.906 41 E CA -0.579 55.812 56.400 -0.014 0.000 0.761 41 E CB 1.858 31.549 29.700 -0.014 0.000 1.116 41 E HN 0.409 nan 8.360 nan 0.000 0.408 42 V N 3.268 123.170 119.914 -0.019 0.000 2.508 42 V HA 0.052 4.172 4.120 -0.000 0.000 0.281 42 V C 1.212 177.286 176.094 -0.032 0.000 1.041 42 V CA 0.340 62.622 62.300 -0.030 0.000 1.016 42 V CB 0.949 32.753 31.823 -0.031 0.000 0.984 42 V HN 0.910 nan 8.190 nan 0.000 0.478 43 T N 0.176 114.706 114.554 -0.039 0.000 3.040 43 T HA 0.495 4.845 4.350 -0.000 0.000 0.266 43 T C 0.508 175.182 174.700 -0.044 0.000 1.005 43 T CA 0.352 62.430 62.100 -0.037 0.000 0.906 43 T CB 0.544 69.391 68.868 -0.035 0.000 1.082 43 T HN 1.101 nan 8.240 nan 0.000 0.531 44 G N 0.173 108.942 108.800 -0.052 0.000 2.655 44 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 44 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 44 G C -2.130 172.728 174.900 -0.069 0.000 1.485 44 G CA -0.556 44.509 45.100 -0.058 0.000 0.869 44 G HN 0.289 nan 8.290 nan 0.000 0.540 45 V N 1.427 121.296 119.914 -0.075 0.000 2.524 45 V HA 0.734 4.854 4.120 -0.000 0.000 0.297 45 V C 0.320 176.359 176.094 -0.091 0.000 1.035 45 V CA -0.272 61.977 62.300 -0.086 0.000 0.867 45 V CB 1.229 32.994 31.823 -0.096 0.000 1.004 45 V HN 1.295 nan 8.190 nan 0.000 0.426 46 S N 3.296 118.942 115.700 -0.090 0.000 2.786 46 S HA 0.481 4.951 4.470 -0.000 0.000 0.307 46 S C 0.809 175.325 174.600 -0.140 0.000 1.121 46 S CA -0.709 57.434 58.200 -0.095 0.000 0.975 46 S CB 1.296 64.461 63.200 -0.058 0.000 1.220 46 S HN 0.474 nan 8.310 nan 0.000 0.550 47 N N 0.195 118.765 118.700 -0.217 0.000 2.104 47 N HA -0.069 4.670 4.740 -0.000 0.000 0.190 47 N C 0.770 176.008 175.510 -0.454 0.000 1.024 47 N CA 1.764 54.550 53.050 -0.439 0.000 0.853 47 N CB -0.597 37.447 38.487 -0.738 0.000 1.008 47 N HN 0.710 nan 8.380 nan 0.000 0.424 48 Y N -0.146 120.175 120.300 0.035 0.000 2.453 48 Y HA 0.372 4.921 4.550 -0.000 0.000 0.247 48 Y C 0.019 175.946 175.900 0.045 0.000 1.124 48 Y CA -0.340 57.812 58.100 0.086 0.000 1.243 48 Y CB 0.614 39.176 38.460 0.170 0.000 1.213 48 Y HN -0.068 nan 8.280 nan 0.000 0.523 49 E N 0.214 120.445 120.200 0.052 0.000 2.369 49 E HA 0.644 4.994 4.350 -0.000 0.000 0.270 49 E C -1.248 175.287 176.600 -0.108 0.000 0.909 49 E CA -0.722 55.615 56.400 -0.106 0.000 0.775 49 E CB 2.737 32.306 29.700 -0.217 0.000 1.270 49 E HN -0.072 nan 8.360 nan 0.000 0.445 50 I N 1.986 122.473 120.570 -0.138 0.000 2.466 50 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 50 I C -0.859 175.186 176.117 -0.120 0.000 1.026 50 I CA -1.066 60.171 61.300 -0.106 0.000 1.078 50 I CB 1.282 39.236 38.000 -0.076 0.000 1.249 50 I HN 0.321 nan 8.210 nan 0.000 0.429 51 M N 7.000 126.540 119.600 -0.099 0.000 2.144 51 M HA 0.483 4.962 4.480 -0.000 0.000 0.356 51 M C -0.254 176.004 176.300 -0.070 0.000 1.217 51 M CA -0.669 54.576 55.300 -0.091 0.000 1.087 51 M CB 0.996 33.550 32.600 -0.078 0.000 1.609 51 M HN 0.428 nan 8.290 nan 0.000 0.467 52 V N 0.812 120.686 119.914 -0.067 0.000 3.078 52 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 52 V C -0.684 175.383 176.094 -0.046 0.000 1.138 52 V CA -1.124 61.144 62.300 -0.052 0.000 1.007 52 V CB 2.647 34.439 31.823 -0.052 0.000 1.045 52 V HN 0.785 nan 8.190 nan 0.000 0.432 53 K N 1.871 122.248 120.400 -0.037 0.000 2.293 53 K HA 0.723 5.043 4.320 -0.000 0.000 0.267 53 K C -1.412 175.169 176.600 -0.032 0.000 1.010 53 K CA -0.601 55.666 56.287 -0.032 0.000 0.875 53 K CB 2.048 34.532 32.500 -0.026 0.000 1.106 53 K HN 0.627 nan 8.250 nan 0.000 0.450 54 V N 3.660 123.553 119.914 -0.034 0.000 2.293 54 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 54 V C 0.886 176.962 176.094 -0.029 0.000 1.021 54 V CA 0.106 62.385 62.300 -0.035 0.000 0.815 54 V CB 0.306 32.103 31.823 -0.043 0.000 1.025 54 V HN 1.168 nan 8.190 nan 0.000 0.448 55 G N 5.199 113.983 108.800 -0.026 0.000 2.574 55 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.301 55 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.301 55 G C 0.527 175.416 174.900 -0.019 0.000 1.166 55 G CA 0.792 45.879 45.100 -0.021 0.000 0.971 55 G HN 0.577 nan 8.290 nan 0.000 0.542 56 D N 1.578 121.967 120.400 -0.018 0.000 2.367 56 D HA 0.181 4.821 4.640 -0.000 0.000 0.207 56 D C 1.535 177.824 176.300 -0.018 0.000 1.034 56 D CA 0.167 54.157 54.000 -0.016 0.000 0.861 56 D CB 0.136 40.928 40.800 -0.013 0.000 0.943 56 D HN 0.458 nan 8.370 nan 0.000 0.515 57 R N 1.012 121.500 120.500 -0.021 0.000 2.490 57 R HA 0.291 4.631 4.340 -0.000 0.000 0.280 57 R C 0.111 176.396 176.300 -0.027 0.000 1.077 57 R CA -0.068 56.018 56.100 -0.022 0.000 1.065 57 R CB 0.689 30.975 30.300 -0.023 0.000 1.003 57 R HN -0.086 nan 8.270 nan 0.000 0.470 58 N N 3.050 121.734 118.700 -0.027 0.000 2.424 58 N HA 0.311 5.051 4.740 -0.000 0.000 0.271 58 N C -0.949 174.537 175.510 -0.040 0.000 0.985 58 N CA -0.365 52.665 53.050 -0.034 0.000 0.921 58 N CB 1.653 40.122 38.487 -0.031 0.000 1.149 58 N HN 0.251 nan 8.380 nan 0.000 0.492 59 L N 1.923 123.115 121.223 -0.051 0.000 2.362 59 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 59 L C -0.614 176.199 176.870 -0.095 0.000 1.002 59 L CA -1.095 53.707 54.840 -0.063 0.000 0.818 59 L CB 2.059 44.083 42.059 -0.058 0.000 1.298 59 L HN 0.213 nan 8.230 nan 0.000 0.420 60 L N 4.165 125.312 121.223 -0.127 0.000 2.262 60 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 60 L C -0.659 176.039 176.870 -0.287 0.000 1.035 60 L CA -0.241 54.466 54.840 -0.221 0.000 0.820 60 L CB 1.355 43.263 42.059 -0.252 0.000 1.204 60 L HN 0.277 nan 8.230 nan 0.000 0.424 61 V N 6.119 125.868 119.914 -0.275 0.000 2.370 61 V HA 0.376 4.496 4.120 -0.000 0.000 0.283 61 V C -0.059 175.855 176.094 -0.301 0.000 1.023 61 V CA -0.519 61.651 62.300 -0.217 0.000 0.857 61 V CB 0.866 32.622 31.823 -0.111 0.000 0.985 61 V HN 0.506 nan 8.190 nan 0.000 0.443 62 F N 3.477 123.321 119.950 -0.176 0.000 2.495 62 F HA 0.275 4.802 4.527 0.000 0.000 0.365 62 F C 1.621 177.214 175.800 -0.346 0.000 1.090 62 F CA -0.142 57.651 58.000 -0.345 0.000 1.235 62 F CB 0.725 39.281 39.000 -0.741 0.000 1.119 62 F HN 0.472 nan 8.300 nan 0.000 0.562 63 K N 1.816 122.200 120.400 -0.026 0.000 2.152 63 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 63 K C 2.003 178.637 176.600 0.056 0.000 1.048 63 K CA 1.677 57.981 56.287 0.028 0.000 0.933 63 K CB -0.360 32.196 32.500 0.093 0.000 0.721 63 K HN 0.766 nan 8.250 nan 0.000 0.447 64 H N -1.041 118.138 119.070 0.183 0.000 2.518 64 H HA 0.059 4.615 4.556 -0.000 0.000 0.289 64 H C 1.434 176.820 175.328 0.096 0.000 1.051 64 H CA 0.927 57.045 56.048 0.117 0.000 1.280 64 H CB 0.016 29.819 29.762 0.069 0.000 1.380 64 H HN 0.143 nan 8.280 nan 0.000 0.566 65 A N 1.413 124.300 122.820 0.112 0.000 2.275 65 A HA 0.289 4.609 4.320 -0.000 0.000 0.212 65 A C 0.921 178.557 177.584 0.087 0.000 1.201 65 A CA -0.323 51.804 52.037 0.150 0.000 0.843 65 A CB -0.075 18.997 19.000 0.120 0.000 0.873 65 A HN 0.274 nan 8.150 nan 0.000 0.492 66 I N -0.226 120.390 120.570 0.077 0.000 2.377 66 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 66 I C 0.073 176.242 176.117 0.088 0.000 0.987 66 I CA -0.690 60.648 61.300 0.063 0.000 1.185 66 I CB 1.764 39.796 38.000 0.053 0.000 1.341 66 I HN 0.022 nan 8.210 nan 0.000 0.455 67 D N 4.210 124.651 120.400 0.069 0.000 2.154 67 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 67 D C -0.397 176.030 176.300 0.211 0.000 0.977 67 D CA 1.923 55.994 54.000 0.118 0.000 0.869 67 D CB 0.207 41.060 40.800 0.089 0.000 1.022 67 D HN 0.538 nan 8.370 nan 0.000 0.461 68 Y N -1.953 118.417 120.300 0.117 0.000 2.744 68 Y HA 0.637 5.187 4.550 -0.000 0.000 0.330 68 Y C -1.509 174.518 175.900 0.210 0.000 1.263 68 Y CA -1.431 56.731 58.100 0.102 0.000 1.065 68 Y CB 1.041 39.502 38.460 0.003 0.000 1.306 68 Y HN -0.283 nan 8.280 nan 0.000 0.459 69 I N 1.442 122.266 120.570 0.423 0.000 2.499 69 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 69 I C -0.957 175.449 176.117 0.482 0.000 1.048 69 I CA -0.746 60.789 61.300 0.392 0.000 1.062 69 I CB 2.189 40.342 38.000 0.255 0.000 1.238 69 I HN 0.708 nan 8.210 nan 0.000 0.426 70 E N 6.096 126.588 120.200 0.487 0.000 2.249 70 E HA 0.470 4.820 4.350 -0.000 0.000 0.280 70 E C -1.622 175.158 176.600 0.300 0.000 1.016 70 E CA -0.358 56.244 56.400 0.337 0.000 0.830 70 E CB 1.160 31.073 29.700 0.356 0.000 1.081 70 E HN 0.489 nan 8.360 nan 0.000 0.395 71 Y N 0.000 120.365 120.300 0.108 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 0.064 0.000 1.050 71 Y HN 0.000 nan 8.280 nan 0.000 0.758