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_E 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 0.000 177.333 177.300 0.054 0.000 1.155 15 P CA 0.000 63.122 63.100 0.036 0.000 0.800 15 P CB 0.000 31.711 31.700 0.019 0.000 0.726 16 N N 0.305 119.029 118.700 0.040 0.000 2.551 16 N HA 0.078 4.818 4.740 -0.000 0.000 0.199 16 N C -0.217 175.291 175.510 -0.002 0.000 1.277 16 N CA 0.137 53.192 53.050 0.009 0.000 0.870 16 N CB -0.608 37.873 38.487 -0.011 0.000 1.028 16 N HN 0.226 nan 8.380 nan 0.000 0.452 17 F N 2.535 122.417 119.950 -0.112 0.000 2.538 17 F HA 0.025 4.552 4.527 -0.000 0.000 0.371 17 F C 0.536 176.212 175.800 -0.208 0.000 1.087 17 F CA -0.459 57.438 58.000 -0.172 0.000 1.250 17 F CB 0.521 39.391 39.000 -0.217 0.000 1.110 17 F HN 0.119 nan 8.300 nan 0.000 0.570 18 E N 4.859 124.413 120.200 -1.077 0.000 2.278 18 E HA 0.142 4.492 4.350 -0.000 0.000 0.272 18 E C -0.784 175.206 176.600 -1.015 0.000 0.890 18 E CA -0.747 55.166 56.400 -0.811 0.000 0.770 18 E CB 0.696 30.177 29.700 -0.366 0.000 1.212 18 E HN 0.660 nan 8.360 nan 0.000 0.415 19 Y N 2.109 122.059 120.300 -0.584 0.000 2.315 19 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 19 Y C 2.566 178.289 175.900 -0.294 0.000 1.154 19 Y CA 1.657 59.547 58.100 -0.351 0.000 1.229 19 Y CB -0.363 38.036 38.460 -0.102 0.000 0.980 19 Y HN 0.810 nan 8.280 nan 0.000 0.540 20 A N 0.340 123.088 122.820 -0.121 0.000 2.032 20 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 20 A C 2.261 179.764 177.584 -0.135 0.000 1.165 20 A CA 1.376 53.342 52.037 -0.118 0.000 0.645 20 A CB -0.371 18.570 19.000 -0.097 0.000 0.807 20 A HN 0.239 nan 8.150 nan 0.000 0.453 21 R N -0.142 120.246 120.500 -0.187 0.000 2.120 21 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 21 R C 2.028 178.265 176.300 -0.104 0.000 1.123 21 R CA 1.346 57.354 56.100 -0.152 0.000 0.975 21 R CB -0.594 29.590 30.300 -0.193 0.000 0.866 21 R HN 0.635 nan 8.270 nan 0.000 0.446 22 R N 0.509 120.949 120.500 -0.101 0.000 2.193 22 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 22 R C 2.134 178.405 176.300 -0.048 0.000 1.110 22 R CA 0.732 56.805 56.100 -0.046 0.000 0.988 22 R CB -0.313 29.984 30.300 -0.005 0.000 0.871 22 R HN 0.180 nan 8.270 nan 0.000 0.458 23 L N 0.883 122.059 121.223 -0.078 0.000 2.465 23 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 23 L C 0.751 177.605 176.870 -0.026 0.000 1.145 23 L CA -0.068 54.737 54.840 -0.057 0.000 0.834 23 L CB -0.558 41.456 42.059 -0.075 0.000 0.944 23 L HN 0.102 nan 8.230 nan 0.000 0.451 24 N N 1.201 119.882 118.700 -0.033 0.000 2.434 24 N HA 0.071 4.810 4.740 -0.000 0.000 0.268 24 N C 1.033 176.538 175.510 -0.009 0.000 1.256 24 N CA 1.303 54.339 53.050 -0.025 0.000 0.914 24 N CB 0.896 39.364 38.487 -0.031 0.000 1.088 24 N HN 0.333 nan 8.380 nan 0.000 0.478 25 G N 2.543 111.339 108.800 -0.006 0.000 2.232 25 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 25 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 25 G C -0.022 174.884 174.900 0.011 0.000 0.996 25 G CA -0.130 44.971 45.100 0.002 0.000 0.626 25 G HN 0.556 nan 8.290 nan 0.000 0.509 26 K N 1.010 121.422 120.400 0.019 0.000 2.118 26 K HA 0.524 4.844 4.320 -0.000 0.000 0.264 26 K C 0.376 176.997 176.600 0.035 0.000 1.000 26 K CA -0.441 55.869 56.287 0.039 0.000 0.929 26 K CB 1.020 33.561 32.500 0.068 0.000 1.021 26 K HN 0.313 nan 8.250 nan 0.000 0.463 27 K N 1.160 121.585 120.400 0.041 0.000 2.234 27 K HA 0.308 4.628 4.320 -0.000 0.000 0.282 27 K C 0.029 176.665 176.600 0.059 0.000 1.039 27 K CA -0.525 55.782 56.287 0.034 0.000 0.928 27 K CB 0.915 33.429 32.500 0.023 0.000 1.039 27 K HN 0.440 nan 8.250 nan 0.000 0.470 28 V N -0.897 119.047 119.914 0.049 0.000 3.181 28 V HA 0.503 4.623 4.120 -0.000 0.000 0.308 28 V C -1.309 174.805 176.094 0.034 0.000 1.214 28 V CA -1.291 61.059 62.300 0.082 0.000 1.053 28 V CB 1.962 33.851 31.823 0.110 0.000 1.069 28 V HN 0.606 nan 8.190 nan 0.000 0.441 29 K N 2.159 122.594 120.400 0.058 0.000 2.265 29 K HA 0.678 4.998 4.320 -0.000 0.000 0.267 29 K C -1.178 175.359 176.600 -0.106 0.000 0.994 29 K CA -0.419 55.825 56.287 -0.071 0.000 0.860 29 K CB 1.934 34.414 32.500 -0.033 0.000 1.099 29 K HN 0.633 nan 8.250 nan 0.000 0.448 30 I N 3.947 124.370 120.570 -0.246 0.000 2.321 30 I HA 0.249 4.418 4.170 -0.000 0.000 0.291 30 I C -0.625 175.265 176.117 -0.378 0.000 0.998 30 I CA -0.698 60.495 61.300 -0.179 0.000 1.227 30 I CB 0.589 38.523 38.000 -0.110 0.000 1.368 30 I HN 0.404 nan 8.210 nan 0.000 0.466 31 F N 6.847 126.628 119.950 -0.283 0.000 2.313 31 F HA 0.397 4.924 4.527 0.000 0.000 0.369 31 F C 0.319 175.967 175.800 -0.253 0.000 1.109 31 F CA -0.496 57.286 58.000 -0.363 0.000 1.132 31 F CB 0.610 39.130 39.000 -0.800 0.000 1.291 31 F HN 0.203 nan 8.300 nan 0.000 0.496 32 L N 3.900 125.099 121.223 -0.039 0.000 2.453 32 L HA 0.302 4.642 4.340 -0.000 0.000 0.261 32 L C 1.879 178.769 176.870 0.033 0.000 1.179 32 L CA -0.515 54.323 54.840 -0.004 0.000 0.813 32 L CB 0.893 42.944 42.059 -0.014 0.000 1.110 32 L HN 0.640 nan 8.230 nan 0.000 0.466 33 R N 0.829 121.361 120.500 0.053 0.000 2.241 33 R HA -0.147 4.193 4.340 -0.000 0.000 0.224 33 R C 1.044 177.379 176.300 0.058 0.000 1.101 33 R CA 1.561 57.701 56.100 0.067 0.000 0.995 33 R CB -0.510 29.840 30.300 0.083 0.000 0.870 33 R HN 0.776 nan 8.270 nan 0.000 0.463 34 N N -0.076 118.652 118.700 0.047 0.000 2.422 34 N HA 0.058 4.798 4.740 -0.000 0.000 0.181 34 N C 1.141 176.673 175.510 0.036 0.000 1.080 34 N CA 0.894 53.967 53.050 0.040 0.000 0.893 34 N CB 0.670 39.177 38.487 0.034 0.000 0.973 34 N HN 0.425 nan 8.380 nan 0.000 0.456 35 G N -0.667 108.157 108.800 0.041 0.000 2.211 35 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.201 35 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.201 35 G C -0.370 174.548 174.900 0.029 0.000 0.997 35 G CA -0.160 44.969 45.100 0.049 0.000 0.652 35 G HN 0.415 nan 8.290 nan 0.000 0.500 36 E N -0.051 120.147 120.200 -0.004 0.000 2.373 36 E HA 0.488 4.837 4.350 -0.000 0.000 0.263 36 E C -0.396 176.128 176.600 -0.126 0.000 1.073 36 E CA -0.089 56.282 56.400 -0.049 0.000 0.894 36 E CB 2.309 31.979 29.700 -0.049 0.000 1.008 36 E HN 0.291 nan 8.360 nan 0.000 0.420 37 V N 4.598 124.389 119.914 -0.206 0.000 2.555 37 V HA 0.379 4.499 4.120 -0.000 0.000 0.302 37 V C -1.092 174.823 176.094 -0.298 0.000 1.038 37 V CA -0.613 61.430 62.300 -0.429 0.000 0.887 37 V CB 1.154 32.596 31.823 -0.636 0.000 0.991 37 V HN 0.463 nan 8.190 nan 0.000 0.434 38 L N 5.319 126.361 121.223 -0.302 0.000 2.280 38 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 38 L C -0.539 176.221 176.870 -0.183 0.000 1.023 38 L CA -0.596 54.129 54.840 -0.191 0.000 0.819 38 L CB 1.501 43.476 42.059 -0.140 0.000 1.212 38 L HN 0.558 nan 8.230 nan 0.000 0.420 39 D N 3.497 123.815 120.400 -0.136 0.000 2.402 39 D HA 0.473 5.113 4.640 -0.000 0.000 0.235 39 D C -0.394 175.866 176.300 -0.067 0.000 1.226 39 D CA 0.309 54.251 54.000 -0.097 0.000 0.918 39 D CB 0.911 41.667 40.800 -0.074 0.000 1.043 39 D HN 0.588 nan 8.370 nan 0.000 0.506 40 A N 3.338 126.124 122.820 -0.057 0.000 2.469 40 A HA 0.565 4.885 4.320 -0.000 0.000 0.299 40 A C -0.500 177.070 177.584 -0.025 0.000 1.098 40 A CA -0.797 51.212 52.037 -0.045 0.000 0.737 40 A CB 1.507 20.474 19.000 -0.056 0.000 1.312 40 A HN 0.441 nan 8.150 nan 0.000 0.414 41 E N 1.405 121.591 120.200 -0.024 0.000 2.133 41 E HA 0.484 4.834 4.350 -0.000 0.000 0.274 41 E C -1.245 175.343 176.600 -0.020 0.000 0.930 41 E CA -0.496 55.895 56.400 -0.014 0.000 0.770 41 E CB 1.360 31.052 29.700 -0.013 0.000 1.104 41 E HN 0.411 nan 8.360 nan 0.000 0.403 42 V N 4.649 124.554 119.914 -0.015 0.000 2.479 42 V HA 0.013 4.132 4.120 -0.000 0.000 0.281 42 V C 1.387 177.466 176.094 -0.025 0.000 1.031 42 V CA 0.696 62.981 62.300 -0.024 0.000 1.038 42 V CB 0.803 32.613 31.823 -0.022 0.000 0.981 42 V HN 0.882 nan 8.190 nan 0.000 0.478 43 T N 0.753 115.288 114.554 -0.032 0.000 3.023 43 T HA 0.467 4.817 4.350 -0.000 0.000 0.253 43 T C 0.578 175.258 174.700 -0.032 0.000 1.038 43 T CA 0.377 62.460 62.100 -0.029 0.000 0.962 43 T CB 0.451 69.301 68.868 -0.030 0.000 1.018 43 T HN 1.052 nan 8.240 nan 0.000 0.521 44 G N 0.069 108.846 108.800 -0.039 0.000 2.596 44 G HA2 0.503 4.463 3.960 -0.000 0.000 0.296 44 G HA3 0.503 4.463 3.960 -0.000 0.000 0.296 44 G C -2.109 172.762 174.900 -0.048 0.000 1.513 44 G CA -0.565 44.511 45.100 -0.040 0.000 0.851 44 G HN 0.329 nan 8.290 nan 0.000 0.548 45 V N 1.120 121.005 119.914 -0.048 0.000 2.668 45 V HA 0.781 4.901 4.120 -0.000 0.000 0.304 45 V C 0.299 176.362 176.094 -0.050 0.000 1.071 45 V CA -0.224 62.043 62.300 -0.056 0.000 0.894 45 V CB 1.306 33.087 31.823 -0.069 0.000 1.008 45 V HN 1.361 nan 8.190 nan 0.000 0.425 46 S N 3.011 118.688 115.700 -0.039 0.000 2.801 46 S HA 0.493 4.963 4.470 -0.000 0.000 0.312 46 S C 0.778 175.347 174.600 -0.052 0.000 1.112 46 S CA -0.693 57.493 58.200 -0.022 0.000 0.943 46 S CB 1.241 64.457 63.200 0.027 0.000 1.269 46 S HN 0.474 nan 8.310 nan 0.000 0.558 47 N N 0.344 119.010 118.700 -0.057 0.000 2.061 47 N HA -0.087 4.653 4.740 -0.000 0.000 0.193 47 N C 0.966 176.260 175.510 -0.360 0.000 1.030 47 N CA 1.919 54.823 53.050 -0.244 0.000 0.856 47 N CB -0.655 37.657 38.487 -0.293 0.000 1.023 47 N HN 0.714 nan 8.380 nan 0.000 0.424 48 Y N -0.109 120.219 120.300 0.047 0.000 2.445 48 Y HA 0.343 4.893 4.550 -0.000 0.000 0.247 48 Y C 0.011 175.967 175.900 0.094 0.000 1.129 48 Y CA -0.284 57.874 58.100 0.097 0.000 1.251 48 Y CB 0.753 39.308 38.460 0.157 0.000 1.176 48 Y HN -0.061 nan 8.280 nan 0.000 0.522 49 E N 0.395 120.672 120.200 0.128 0.000 2.343 49 E HA 0.625 4.975 4.350 -0.000 0.000 0.270 49 E C -1.315 175.250 176.600 -0.058 0.000 0.895 49 E CA -0.745 55.652 56.400 -0.004 0.000 0.767 49 E CB 2.807 32.473 29.700 -0.057 0.000 1.248 49 E HN -0.035 nan 8.360 nan 0.000 0.440 50 I N 2.157 122.663 120.570 -0.107 0.000 2.466 50 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 50 I C -0.828 175.221 176.117 -0.113 0.000 1.026 50 I CA -0.983 60.262 61.300 -0.092 0.000 1.078 50 I CB 1.326 39.282 38.000 -0.074 0.000 1.249 50 I HN 0.318 nan 8.210 nan 0.000 0.429 51 M N 7.034 126.580 119.600 -0.090 0.000 2.157 51 M HA 0.511 4.991 4.480 -0.000 0.000 0.354 51 M C -0.392 175.867 176.300 -0.069 0.000 1.170 51 M CA -0.744 54.504 55.300 -0.088 0.000 1.060 51 M CB 1.219 33.776 32.600 -0.072 0.000 1.615 51 M HN 0.385 nan 8.290 nan 0.000 0.460 52 V N 0.766 120.637 119.914 -0.071 0.000 2.962 52 V HA 0.667 4.787 4.120 -0.000 0.000 0.313 52 V C -0.535 175.528 176.094 -0.051 0.000 1.099 52 V CA -1.090 61.176 62.300 -0.057 0.000 0.971 52 V CB 2.660 34.447 31.823 -0.061 0.000 1.028 52 V HN 0.764 nan 8.190 nan 0.000 0.430 53 K N 1.881 122.256 120.400 -0.041 0.000 2.265 53 K HA 0.696 5.016 4.320 -0.000 0.000 0.267 53 K C -1.408 175.169 176.600 -0.038 0.000 0.994 53 K CA -0.589 55.676 56.287 -0.037 0.000 0.860 53 K CB 2.063 34.546 32.500 -0.029 0.000 1.099 53 K HN 0.636 nan 8.250 nan 0.000 0.448 54 V N 3.446 123.336 119.914 -0.040 0.000 2.284 54 V HA 0.302 4.422 4.120 -0.000 0.000 0.274 54 V C 0.821 176.894 176.094 -0.035 0.000 1.023 54 V CA -0.044 62.231 62.300 -0.042 0.000 0.808 54 V CB 0.177 31.970 31.823 -0.051 0.000 1.035 54 V HN 1.172 nan 8.190 nan 0.000 0.445 55 G N 5.050 113.832 108.800 -0.030 0.000 2.536 55 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.280 55 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.280 55 G C 0.523 175.410 174.900 -0.022 0.000 1.152 55 G CA 0.473 45.559 45.100 -0.024 0.000 0.970 55 G HN 0.797 nan 8.290 nan 0.000 0.549 56 D N 1.390 121.777 120.400 -0.021 0.000 2.340 56 D HA 0.126 4.766 4.640 -0.000 0.000 0.217 56 D C 1.044 177.331 176.300 -0.021 0.000 1.081 56 D CA 0.150 54.139 54.000 -0.019 0.000 0.842 56 D CB 0.063 40.853 40.800 -0.016 0.000 0.934 56 D HN 0.616 nan 8.370 nan 0.000 0.511 57 R N 0.655 121.140 120.500 -0.025 0.000 2.428 57 R HA 0.382 4.722 4.340 -0.000 0.000 0.294 57 R C -0.188 176.092 176.300 -0.033 0.000 1.000 57 R CA -0.591 55.492 56.100 -0.028 0.000 0.960 57 R CB 0.947 31.229 30.300 -0.030 0.000 1.076 57 R HN -0.045 nan 8.270 nan 0.000 0.475 58 N N 2.855 121.534 118.700 -0.035 0.000 2.424 58 N HA 0.265 5.005 4.740 -0.000 0.000 0.271 58 N C -1.209 174.270 175.510 -0.053 0.000 0.985 58 N CA -0.473 52.551 53.050 -0.042 0.000 0.921 58 N CB 1.602 40.066 38.487 -0.038 0.000 1.149 58 N HN 0.082 nan 8.380 nan 0.000 0.492 59 L N 2.052 123.236 121.223 -0.066 0.000 2.341 59 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 59 L C -0.155 176.644 176.870 -0.118 0.000 1.005 59 L CA -0.558 54.231 54.840 -0.084 0.000 0.818 59 L CB 1.801 43.812 42.059 -0.080 0.000 1.259 59 L HN 0.375 nan 8.230 nan 0.000 0.418 60 L N 4.471 125.598 121.223 -0.161 0.000 2.257 60 L HA 0.609 4.949 4.340 -0.000 0.000 0.290 60 L C -1.029 175.631 176.870 -0.350 0.000 1.044 60 L CA -0.490 54.194 54.840 -0.259 0.000 0.810 60 L CB 1.057 42.936 42.059 -0.300 0.000 1.193 60 L HN 0.345 nan 8.230 nan 0.000 0.425 61 V N 5.133 124.858 119.914 -0.315 0.000 2.398 61 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 61 V C -0.198 175.697 176.094 -0.331 0.000 1.026 61 V CA -0.517 61.622 62.300 -0.269 0.000 0.868 61 V CB 1.250 32.989 31.823 -0.140 0.000 0.982 61 V HN 0.451 nan 8.190 nan 0.000 0.443 62 F N 3.456 123.297 119.950 -0.181 0.000 2.467 62 F HA 0.327 4.854 4.527 -0.000 0.000 0.362 62 F C 1.569 177.143 175.800 -0.378 0.000 1.090 62 F CA -0.351 57.434 58.000 -0.359 0.000 1.202 62 F CB 0.822 39.389 39.000 -0.721 0.000 1.113 62 F HN 0.476 nan 8.300 nan 0.000 0.541 63 K N 1.832 122.209 120.400 -0.038 0.000 2.113 63 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 63 K C 2.023 178.634 176.600 0.019 0.000 1.047 63 K CA 1.684 57.968 56.287 -0.005 0.000 0.928 63 K CB -0.319 32.202 32.500 0.035 0.000 0.716 63 K HN 0.760 nan 8.250 nan 0.000 0.446 64 H N -1.320 117.854 119.070 0.173 0.000 2.518 64 H HA 0.053 4.609 4.556 -0.000 0.000 0.289 64 H C 1.368 176.756 175.328 0.099 0.000 1.051 64 H CA 0.933 57.051 56.048 0.117 0.000 1.280 64 H CB 0.046 29.861 29.762 0.088 0.000 1.380 64 H HN 0.140 nan 8.280 nan 0.000 0.566 65 A N 1.365 124.261 122.820 0.127 0.000 2.308 65 A HA 0.292 4.612 4.320 -0.000 0.000 0.217 65 A C 0.933 178.568 177.584 0.085 0.000 1.216 65 A CA -0.412 51.726 52.037 0.167 0.000 0.864 65 A CB 0.012 19.104 19.000 0.153 0.000 0.902 65 A HN 0.244 nan 8.150 nan 0.000 0.499 66 I N -0.000 120.608 120.570 0.064 0.000 2.385 66 I HA 0.208 4.378 4.170 -0.000 0.000 0.294 66 I C 0.204 176.370 176.117 0.080 0.000 0.988 66 I CA -0.578 60.751 61.300 0.049 0.000 1.265 66 I CB 1.585 39.605 38.000 0.033 0.000 1.388 66 I HN 0.046 nan 8.210 nan 0.000 0.480 67 D N 3.994 124.436 120.400 0.070 0.000 2.202 67 D HA 0.042 4.682 4.640 -0.000 0.000 0.214 67 D C -0.534 175.906 176.300 0.233 0.000 0.967 67 D CA 1.668 55.746 54.000 0.131 0.000 0.871 67 D CB 0.305 41.178 40.800 0.122 0.000 1.020 67 D HN 0.538 nan 8.370 nan 0.000 0.474 68 Y N -2.066 118.309 120.300 0.125 0.000 2.750 68 Y HA 0.567 5.117 4.550 -0.000 0.000 0.335 68 Y C -1.848 174.179 175.900 0.212 0.000 1.252 68 Y CA -1.406 56.763 58.100 0.115 0.000 1.064 68 Y CB 0.863 39.349 38.460 0.044 0.000 1.321 68 Y HN -0.281 nan 8.280 nan 0.000 0.451 69 I N 1.784 122.605 120.570 0.419 0.000 2.499 69 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 69 I C -1.012 175.392 176.117 0.478 0.000 1.048 69 I CA -0.735 60.780 61.300 0.357 0.000 1.062 69 I CB 2.169 40.294 38.000 0.208 0.000 1.238 69 I HN 0.720 nan 8.210 nan 0.000 0.426 70 E N 6.727 127.217 120.200 0.482 0.000 2.200 70 E HA 0.390 4.740 4.350 -0.000 0.000 0.283 70 E C -1.603 175.179 176.600 0.302 0.000 1.015 70 E CA -0.394 56.230 56.400 0.372 0.000 0.819 70 E CB 1.019 30.951 29.700 0.387 0.000 1.081 70 E HN 0.498 nan 8.360 nan 0.000 0.397 71 Y N 0.000 120.362 120.300 0.103 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 0.056 0.000 1.050 71 Y HN 0.000 nan 8.280 nan 0.000 0.758