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_K DATA FIRST_RESID 16 DATA SEQUENCE NFEYARRLNG KKVKIFLRNG EVLDAEVTGV SNYEIMVKVG DRNLLVFKHA DATA SEQUENCE IDYIEY 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.540 175.510 0.049 0.000 1.280 16 N CA 0.000 53.061 53.050 0.018 0.000 0.885 16 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 17 F N 3.973 123.858 119.950 -0.107 0.000 2.541 17 F HA 0.149 4.676 4.527 -0.000 0.000 0.378 17 F C 0.679 176.360 175.800 -0.198 0.000 1.068 17 F CA -0.266 57.636 58.000 -0.165 0.000 1.199 17 F CB 0.377 39.269 39.000 -0.180 0.000 1.091 17 F HN 0.144 nan 8.300 nan 0.000 0.555 18 E N 4.677 124.471 120.200 -0.676 0.000 2.304 18 E HA 0.155 4.505 4.350 -0.000 0.000 0.277 18 E C -0.833 175.326 176.600 -0.734 0.000 0.898 18 E CA -0.701 55.301 56.400 -0.664 0.000 0.764 18 E CB 0.588 30.116 29.700 -0.286 0.000 1.216 18 E HN 0.527 nan 8.360 nan 0.000 0.419 19 Y N 1.879 121.855 120.300 -0.539 0.000 2.333 19 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 19 Y C 2.520 178.261 175.900 -0.265 0.000 1.144 19 Y CA 1.559 59.428 58.100 -0.385 0.000 1.228 19 Y CB -0.244 38.032 38.460 -0.307 0.000 0.985 19 Y HN 0.798 nan 8.280 nan 0.000 0.542 20 A N 0.366 123.132 122.820 -0.091 0.000 2.070 20 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 20 A C 2.229 179.759 177.584 -0.089 0.000 1.159 20 A CA 1.405 53.393 52.037 -0.082 0.000 0.656 20 A CB -0.506 18.456 19.000 -0.063 0.000 0.800 20 A HN 0.434 nan 8.150 nan 0.000 0.453 21 R N -0.511 119.927 120.500 -0.104 0.000 2.115 21 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 21 R C 1.840 178.104 176.300 -0.061 0.000 1.111 21 R CA 1.194 57.247 56.100 -0.078 0.000 0.976 21 R CB -0.223 30.032 30.300 -0.075 0.000 0.870 21 R HN 0.512 nan 8.270 nan 0.000 0.445 22 R N 0.600 121.059 120.500 -0.067 0.000 2.357 22 R HA -0.030 4.310 4.340 -0.000 0.000 0.202 22 R C 1.341 177.601 176.300 -0.066 0.000 1.047 22 R CA 0.597 56.668 56.100 -0.049 0.000 1.034 22 R CB -0.071 30.208 30.300 -0.034 0.000 0.875 22 R HN 0.244 nan 8.270 nan 0.000 0.473 23 L N -0.221 120.956 121.223 -0.077 0.000 2.590 23 L HA 0.107 4.447 4.340 -0.000 0.000 0.227 23 L C 0.481 177.334 176.870 -0.030 0.000 1.099 23 L CA -0.368 54.432 54.840 -0.065 0.000 0.872 23 L CB -0.128 41.884 42.059 -0.079 0.000 1.088 23 L HN 0.032 nan 8.230 nan 0.000 0.479 24 N N 1.451 120.133 118.700 -0.030 0.000 2.365 24 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 24 N C 1.098 176.602 175.510 -0.010 0.000 1.288 24 N CA 1.423 54.460 53.050 -0.022 0.000 0.869 24 N CB 0.802 39.275 38.487 -0.023 0.000 1.071 24 N HN 0.371 nan 8.380 nan 0.000 0.480 25 G N 2.283 111.078 108.800 -0.007 0.000 2.213 25 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 25 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 25 G C 0.141 175.046 174.900 0.008 0.000 0.992 25 G CA -0.055 45.045 45.100 -0.000 0.000 0.632 25 G HN 0.578 nan 8.290 nan 0.000 0.511 26 K N 0.374 120.782 120.400 0.013 0.000 2.090 26 K HA 0.501 4.821 4.320 -0.000 0.000 0.249 26 K C 0.011 176.630 176.600 0.032 0.000 0.995 26 K CA -0.626 55.680 56.287 0.031 0.000 0.914 26 K CB 1.308 33.838 32.500 0.050 0.000 1.057 26 K HN 0.111 nan 8.250 nan 0.000 0.462 27 K N 2.295 122.721 120.400 0.043 0.000 2.268 27 K HA 0.186 4.506 4.320 -0.000 0.000 0.276 27 K C -0.653 175.982 176.600 0.058 0.000 1.080 27 K CA -0.476 55.832 56.287 0.036 0.000 0.910 27 K CB 0.527 33.043 32.500 0.026 0.000 1.163 27 K HN 0.459 nan 8.250 nan 0.000 0.465 28 V N 0.535 120.480 119.914 0.052 0.000 3.046 28 V HA 0.575 4.695 4.120 -0.000 0.000 0.316 28 V C -1.024 175.093 176.094 0.037 0.000 1.104 28 V CA -1.095 61.256 62.300 0.084 0.000 1.006 28 V CB 1.710 33.598 31.823 0.108 0.000 1.058 28 V HN 0.627 nan 8.190 nan 0.000 0.440 29 K N 2.797 123.236 120.400 0.065 0.000 2.293 29 K HA 0.624 4.943 4.320 -0.000 0.000 0.267 29 K C -1.075 175.484 176.600 -0.069 0.000 1.010 29 K CA -0.325 55.924 56.287 -0.064 0.000 0.875 29 K CB 1.611 34.081 32.500 -0.051 0.000 1.106 29 K HN 0.643 nan 8.250 nan 0.000 0.450 30 I N 4.127 124.580 120.570 -0.195 0.000 2.315 30 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 30 I C -0.585 175.347 176.117 -0.308 0.000 1.006 30 I CA -0.623 60.605 61.300 -0.120 0.000 1.265 30 I CB 0.527 38.480 38.000 -0.078 0.000 1.387 30 I HN 0.396 nan 8.210 nan 0.000 0.475 31 F N 6.922 126.730 119.950 -0.238 0.000 2.334 31 F HA 0.405 4.932 4.527 -0.000 0.000 0.367 31 F C 0.304 175.962 175.800 -0.237 0.000 1.115 31 F CA -0.605 57.200 58.000 -0.325 0.000 1.116 31 F CB 0.613 39.184 39.000 -0.716 0.000 1.230 31 F HN 0.199 nan 8.300 nan 0.000 0.484 32 L N 3.694 124.902 121.223 -0.025 0.000 2.466 32 L HA 0.307 4.647 4.340 -0.000 0.000 0.257 32 L C 1.821 178.705 176.870 0.023 0.000 1.189 32 L CA -0.566 54.274 54.840 -0.000 0.000 0.813 32 L CB 0.718 42.773 42.059 -0.008 0.000 1.118 32 L HN 0.639 nan 8.230 nan 0.000 0.471 33 R N 0.727 121.251 120.500 0.040 0.000 2.237 33 R HA -0.118 4.222 4.340 -0.000 0.000 0.219 33 R C 0.801 177.126 176.300 0.042 0.000 1.080 33 R CA 1.363 57.493 56.100 0.049 0.000 0.995 33 R CB -0.560 29.780 30.300 0.065 0.000 0.875 33 R HN 0.754 nan 8.270 nan 0.000 0.462 34 N N 0.076 118.797 118.700 0.035 0.000 2.295 34 N HA 0.113 4.853 4.740 -0.000 0.000 0.221 34 N C 0.828 176.354 175.510 0.027 0.000 1.129 34 N CA 0.321 53.388 53.050 0.030 0.000 0.836 34 N CB 0.834 39.337 38.487 0.026 0.000 1.040 34 N HN 0.414 nan 8.380 nan 0.000 0.494 35 G N -0.319 108.501 108.800 0.034 0.000 2.199 35 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 35 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 35 G C -0.101 174.814 174.900 0.025 0.000 0.982 35 G CA 0.377 45.502 45.100 0.043 0.000 0.632 35 G HN 0.664 nan 8.290 nan 0.000 0.529 36 E N 0.489 120.688 120.200 -0.002 0.000 2.366 36 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 36 E C 0.123 176.661 176.600 -0.104 0.000 1.051 36 E CA -0.238 56.139 56.400 -0.039 0.000 0.884 36 E CB 1.210 30.889 29.700 -0.034 0.000 1.006 36 E HN 0.500 nan 8.360 nan 0.000 0.417 37 V N 5.363 125.176 119.914 -0.168 0.000 2.604 37 V HA 0.397 4.517 4.120 -0.000 0.000 0.305 37 V C -0.419 175.512 176.094 -0.273 0.000 1.043 37 V CA -0.809 61.279 62.300 -0.353 0.000 0.888 37 V CB 1.437 32.988 31.823 -0.453 0.000 0.995 37 V HN 0.598 nan 8.190 nan 0.000 0.429 38 L N 3.409 124.454 121.223 -0.298 0.000 2.319 38 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 38 L C -0.743 176.020 176.870 -0.178 0.000 1.005 38 L CA -0.609 54.120 54.840 -0.186 0.000 0.828 38 L CB 1.809 43.789 42.059 -0.132 0.000 1.227 38 L HN 0.531 nan 8.230 nan 0.000 0.415 39 D N 3.848 124.169 120.400 -0.133 0.000 2.374 39 D HA 0.452 5.092 4.640 -0.000 0.000 0.240 39 D C -0.092 176.171 176.300 -0.062 0.000 1.229 39 D CA 0.381 54.327 54.000 -0.091 0.000 0.895 39 D CB 1.496 42.255 40.800 -0.069 0.000 1.046 39 D HN 0.571 nan 8.370 nan 0.000 0.498 40 A N 2.704 125.494 122.820 -0.050 0.000 2.423 40 A HA 0.574 4.894 4.320 -0.000 0.000 0.304 40 A C -0.452 177.121 177.584 -0.019 0.000 1.104 40 A CA -0.789 51.225 52.037 -0.038 0.000 0.757 40 A CB 1.877 20.849 19.000 -0.046 0.000 1.313 40 A HN 0.408 nan 8.150 nan 0.000 0.423 41 E N 1.143 121.332 120.200 -0.018 0.000 2.176 41 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 41 E C -1.372 175.218 176.600 -0.016 0.000 0.893 41 E CA -0.577 55.817 56.400 -0.010 0.000 0.761 41 E CB 1.477 31.172 29.700 -0.009 0.000 1.133 41 E HN 0.408 nan 8.360 nan 0.000 0.409 42 V N 4.565 124.472 119.914 -0.012 0.000 2.470 42 V HA 0.046 4.166 4.120 -0.000 0.000 0.276 42 V C 1.323 177.403 176.094 -0.022 0.000 1.040 42 V CA 0.711 62.999 62.300 -0.021 0.000 1.008 42 V CB 0.797 32.608 31.823 -0.019 0.000 0.990 42 V HN 0.933 nan 8.190 nan 0.000 0.477 43 T N 0.676 115.213 114.554 -0.029 0.000 3.010 43 T HA 0.460 4.810 4.350 -0.000 0.000 0.257 43 T C 0.576 175.258 174.700 -0.031 0.000 1.020 43 T CA 0.410 62.494 62.100 -0.027 0.000 0.938 43 T CB 0.495 69.347 68.868 -0.027 0.000 1.049 43 T HN 1.014 nan 8.240 nan 0.000 0.522 44 G N 0.027 108.804 108.800 -0.038 0.000 2.632 44 G HA2 0.544 4.504 3.960 -0.000 0.000 0.292 44 G HA3 0.544 4.504 3.960 -0.000 0.000 0.292 44 G C -2.159 172.711 174.900 -0.049 0.000 1.465 44 G CA -0.580 44.495 45.100 -0.041 0.000 0.824 44 G HN 0.362 nan 8.290 nan 0.000 0.509 45 V N 0.884 120.769 119.914 -0.049 0.000 2.697 45 V HA 0.698 4.818 4.120 -0.000 0.000 0.300 45 V C 0.160 176.220 176.094 -0.056 0.000 1.115 45 V CA -0.300 61.967 62.300 -0.055 0.000 0.912 45 V CB 1.217 33.006 31.823 -0.057 0.000 1.024 45 V HN 1.371 nan 8.190 nan 0.000 0.431 46 S N 2.968 118.633 115.700 -0.058 0.000 2.795 46 S HA 0.518 4.988 4.470 -0.000 0.000 0.308 46 S C 0.753 175.290 174.600 -0.104 0.000 1.098 46 S CA -0.649 57.515 58.200 -0.061 0.000 0.934 46 S CB 1.240 64.423 63.200 -0.027 0.000 1.300 46 S HN 0.465 nan 8.310 nan 0.000 0.566 47 N N 0.239 118.837 118.700 -0.169 0.000 2.104 47 N HA -0.046 4.694 4.740 -0.000 0.000 0.190 47 N C 0.787 176.039 175.510 -0.429 0.000 1.024 47 N CA 1.739 54.557 53.050 -0.388 0.000 0.853 47 N CB -0.618 37.490 38.487 -0.631 0.000 1.008 47 N HN 0.675 nan 8.380 nan 0.000 0.424 48 Y N -0.053 120.275 120.300 0.046 0.000 2.445 48 Y HA 0.289 4.839 4.550 -0.000 0.000 0.247 48 Y C 0.428 176.367 175.900 0.065 0.000 1.129 48 Y CA -0.369 57.788 58.100 0.096 0.000 1.251 48 Y CB 0.499 39.061 38.460 0.170 0.000 1.176 48 Y HN 0.040 nan 8.280 nan 0.000 0.522 49 E N -0.168 120.077 120.200 0.076 0.000 2.429 49 E HA 0.586 4.936 4.350 -0.000 0.000 0.276 49 E C -1.404 175.138 176.600 -0.095 0.000 0.953 49 E CA -0.866 55.484 56.400 -0.083 0.000 0.787 49 E CB 2.440 31.999 29.700 -0.236 0.000 1.307 49 E HN 0.045 nan 8.360 nan 0.000 0.458 50 I N 1.710 122.201 120.570 -0.133 0.000 2.478 50 I HA 0.254 4.423 4.170 -0.000 0.000 0.287 50 I C -0.528 175.521 176.117 -0.114 0.000 1.042 50 I CA -1.119 60.122 61.300 -0.098 0.000 1.067 50 I CB 1.879 39.837 38.000 -0.070 0.000 1.233 50 I HN 0.389 nan 8.210 nan 0.000 0.431 51 M N 7.103 126.648 119.600 -0.092 0.000 2.144 51 M HA 0.505 4.985 4.480 -0.000 0.000 0.356 51 M C -0.287 175.975 176.300 -0.064 0.000 1.217 51 M CA -0.644 54.606 55.300 -0.085 0.000 1.087 51 M CB 0.993 33.551 32.600 -0.070 0.000 1.609 51 M HN 0.424 nan 8.290 nan 0.000 0.467 52 V N 1.190 121.066 119.914 -0.063 0.000 3.049 52 V HA 0.677 4.797 4.120 -0.000 0.000 0.309 52 V C -0.887 175.181 176.094 -0.044 0.000 1.148 52 V CA -1.150 61.121 62.300 -0.049 0.000 0.990 52 V CB 2.580 34.373 31.823 -0.050 0.000 1.039 52 V HN 0.813 nan 8.190 nan 0.000 0.430 53 K N 2.322 122.701 120.400 -0.035 0.000 2.293 53 K HA 0.741 5.061 4.320 -0.000 0.000 0.267 53 K C -1.220 175.361 176.600 -0.032 0.000 1.010 53 K CA -0.562 55.706 56.287 -0.031 0.000 0.875 53 K CB 1.993 34.478 32.500 -0.024 0.000 1.106 53 K HN 0.633 nan 8.250 nan 0.000 0.450 54 V N 3.703 123.597 119.914 -0.034 0.000 2.313 54 V HA 0.329 4.449 4.120 -0.000 0.000 0.278 54 V C 1.028 177.104 176.094 -0.030 0.000 1.017 54 V CA 0.065 62.343 62.300 -0.036 0.000 0.823 54 V CB 0.334 32.130 31.823 -0.045 0.000 1.010 54 V HN 1.129 nan 8.190 nan 0.000 0.443 55 G N 5.136 113.920 108.800 -0.026 0.000 2.646 55 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.324 55 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.324 55 G C 0.640 175.528 174.900 -0.019 0.000 1.195 55 G CA 0.924 46.012 45.100 -0.021 0.000 0.976 55 G HN 0.593 nan 8.290 nan 0.000 0.546 56 D N 1.654 122.044 120.400 -0.018 0.000 2.327 56 D HA 0.128 4.768 4.640 -0.000 0.000 0.205 56 D C 1.612 177.901 176.300 -0.017 0.000 0.989 56 D CA 0.418 54.409 54.000 -0.016 0.000 0.873 56 D CB 0.078 40.870 40.800 -0.013 0.000 0.955 56 D HN 0.513 nan 8.370 nan 0.000 0.515 57 R N 1.108 121.596 120.500 -0.020 0.000 2.490 57 R HA 0.324 4.664 4.340 -0.000 0.000 0.278 57 R C -0.073 176.211 176.300 -0.026 0.000 1.069 57 R CA -0.395 55.691 56.100 -0.022 0.000 1.080 57 R CB 0.570 30.856 30.300 -0.023 0.000 1.030 57 R HN -0.158 nan 8.270 nan 0.000 0.491 58 N N 2.529 121.213 118.700 -0.026 0.000 2.425 58 N HA 0.318 5.058 4.740 -0.000 0.000 0.268 58 N C -0.973 174.514 175.510 -0.039 0.000 0.991 58 N CA -0.269 52.762 53.050 -0.032 0.000 0.931 58 N CB 1.297 39.767 38.487 -0.028 0.000 1.130 58 N HN 0.335 nan 8.380 nan 0.000 0.493 59 L N 1.955 123.148 121.223 -0.050 0.000 2.385 59 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 59 L C -0.345 176.468 176.870 -0.093 0.000 0.990 59 L CA -0.829 53.974 54.840 -0.063 0.000 0.821 59 L CB 2.520 44.544 42.059 -0.058 0.000 1.279 59 L HN 0.247 nan 8.230 nan 0.000 0.412 60 L N 4.456 125.605 121.223 -0.125 0.000 2.262 60 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 60 L C -0.940 175.758 176.870 -0.287 0.000 1.035 60 L CA -0.484 54.226 54.840 -0.217 0.000 0.820 60 L CB 1.299 43.207 42.059 -0.253 0.000 1.204 60 L HN 0.331 nan 8.230 nan 0.000 0.424 61 V N 5.201 124.952 119.914 -0.271 0.000 2.435 61 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 61 V C -0.152 175.750 176.094 -0.320 0.000 1.030 61 V CA -0.454 61.713 62.300 -0.222 0.000 0.881 61 V CB 1.362 33.117 31.823 -0.113 0.000 0.983 61 V HN 0.471 nan 8.190 nan 0.000 0.445 62 F N 3.232 123.073 119.950 -0.181 0.000 2.427 62 F HA 0.337 4.864 4.527 0.000 0.000 0.352 62 F C 1.556 177.158 175.800 -0.330 0.000 1.100 62 F CA -0.229 57.565 58.000 -0.344 0.000 1.191 62 F CB 0.936 39.484 39.000 -0.754 0.000 1.128 62 F HN 0.469 nan 8.300 nan 0.000 0.533 63 K N 1.657 122.052 120.400 -0.009 0.000 2.103 63 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 63 K C 2.050 178.687 176.600 0.061 0.000 1.048 63 K CA 1.609 57.918 56.287 0.037 0.000 0.930 63 K CB -0.329 32.232 32.500 0.100 0.000 0.716 63 K HN 0.764 nan 8.250 nan 0.000 0.444 64 H N -1.067 118.114 119.070 0.185 0.000 2.489 64 H HA 0.042 4.598 4.556 0.000 0.000 0.293 64 H C 1.496 176.879 175.328 0.092 0.000 1.066 64 H CA 0.951 57.068 56.048 0.115 0.000 1.305 64 H CB 0.022 29.823 29.762 0.065 0.000 1.386 64 H HN 0.134 nan 8.280 nan 0.000 0.551 65 A N 1.466 124.340 122.820 0.090 0.000 2.218 65 A HA 0.256 4.575 4.320 -0.000 0.000 0.209 65 A C 1.104 178.736 177.584 0.080 0.000 1.168 65 A CA -0.296 51.825 52.037 0.138 0.000 0.804 65 A CB -0.065 18.997 19.000 0.104 0.000 0.834 65 A HN 0.271 nan 8.150 nan 0.000 0.482 66 I N 0.074 120.683 120.570 0.066 0.000 2.353 66 I HA 0.196 4.366 4.170 -0.000 0.000 0.293 66 I C 0.189 176.352 176.117 0.076 0.000 0.992 66 I CA -0.641 60.692 61.300 0.054 0.000 1.268 66 I CB 1.511 39.539 38.000 0.046 0.000 1.387 66 I HN 0.049 nan 8.210 nan 0.000 0.478 67 D N 4.187 124.619 120.400 0.055 0.000 2.214 67 D HA 0.026 4.666 4.640 -0.000 0.000 0.217 67 D C -0.418 175.995 176.300 0.188 0.000 0.973 67 D CA 1.763 55.819 54.000 0.093 0.000 0.880 67 D CB 0.236 41.064 40.800 0.047 0.000 1.031 67 D HN 0.534 nan 8.370 nan 0.000 0.468 68 Y N -1.803 118.568 120.300 0.118 0.000 2.705 68 Y HA 0.632 5.182 4.550 -0.000 0.000 0.332 68 Y C -1.597 174.434 175.900 0.219 0.000 1.221 68 Y CA -1.428 56.736 58.100 0.107 0.000 1.059 68 Y CB 0.988 39.458 38.460 0.015 0.000 1.298 68 Y HN -0.284 nan 8.280 nan 0.000 0.459 69 I N 1.585 122.427 120.570 0.453 0.000 2.499 69 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 69 I C -1.068 175.331 176.117 0.471 0.000 1.048 69 I CA -0.713 60.825 61.300 0.395 0.000 1.062 69 I CB 2.214 40.359 38.000 0.243 0.000 1.238 69 I HN 0.732 nan 8.210 nan 0.000 0.426 70 E N 6.568 127.047 120.200 0.464 0.000 2.174 70 E HA 0.429 4.779 4.350 -0.000 0.000 0.282 70 E C -1.564 175.191 176.600 0.257 0.000 0.992 70 E CA -0.441 56.146 56.400 0.312 0.000 0.803 70 E CB 0.988 30.889 29.700 0.335 0.000 1.090 70 E HN 0.483 nan 8.360 nan 0.000 0.396 71 Y N 0.000 120.355 120.300 0.091 0.000 0.000 71 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 71 Y CA 0.000 58.135 58.100 0.059 0.000 0.000 71 Y CB 0.000 38.488 38.460 0.047 0.000 0.000 71 Y HN 0.000 nan 8.280 nan 0.000 0.000