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_H 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 0.000 177.331 177.300 0.052 0.000 1.155 15 P CA 0.000 63.120 63.100 0.033 0.000 0.800 15 P CB 0.000 31.717 31.700 0.029 0.000 0.726 16 N N 2.176 120.895 118.700 0.031 0.000 2.670 16 N HA 0.074 4.814 4.740 0.000 0.000 0.296 16 N C -0.449 175.072 175.510 0.018 0.000 1.216 16 N CA 0.141 53.204 53.050 0.021 0.000 1.123 16 N CB -0.241 38.237 38.487 -0.016 0.000 1.459 16 N HN 0.381 nan 8.380 nan 0.000 0.509 17 F N 1.323 121.214 119.950 -0.098 0.000 2.484 17 F HA 0.116 4.643 4.527 0.000 0.000 0.360 17 F C 0.539 176.234 175.800 -0.175 0.000 1.101 17 F CA -0.066 57.840 58.000 -0.157 0.000 1.251 17 F CB 0.664 39.541 39.000 -0.205 0.000 1.132 17 F HN 0.219 nan 8.300 nan 0.000 0.570 18 E N 4.860 124.409 120.200 -1.086 0.000 2.246 18 E HA 0.107 4.457 4.350 0.000 0.000 0.266 18 E C -0.587 175.364 176.600 -1.083 0.000 0.880 18 E CA -0.600 55.335 56.400 -0.775 0.000 0.762 18 E CB 1.341 30.788 29.700 -0.421 0.000 1.180 18 E HN 0.717 nan 8.360 nan 0.000 0.416 19 Y N 1.120 121.111 120.300 -0.515 0.000 2.373 19 Y HA -0.090 4.460 4.550 0.000 0.000 0.293 19 Y C 2.192 177.929 175.900 -0.271 0.000 1.129 19 Y CA 1.184 59.100 58.100 -0.307 0.000 1.226 19 Y CB 0.032 38.450 38.460 -0.070 0.000 1.000 19 Y HN 0.685 nan 8.280 nan 0.000 0.549 20 A N 0.172 122.930 122.820 -0.103 0.000 2.070 20 A HA -0.188 4.132 4.320 0.000 0.000 0.220 20 A C 2.205 179.706 177.584 -0.137 0.000 1.159 20 A CA 1.298 53.271 52.037 -0.107 0.000 0.656 20 A CB -0.489 18.462 19.000 -0.082 0.000 0.800 20 A HN 0.400 nan 8.150 nan 0.000 0.453 21 R N -0.643 119.743 120.500 -0.190 0.000 2.148 21 R HA -0.044 4.296 4.340 0.000 0.000 0.227 21 R C 2.046 178.270 176.300 -0.127 0.000 1.103 21 R CA 1.215 57.216 56.100 -0.165 0.000 0.983 21 R CB -0.183 29.992 30.300 -0.208 0.000 0.874 21 R HN 0.499 nan 8.270 nan 0.000 0.451 22 R N -0.031 120.391 120.500 -0.130 0.000 2.285 22 R HA -0.052 4.288 4.340 0.000 0.000 0.213 22 R C 1.162 177.410 176.300 -0.087 0.000 1.068 22 R CA 0.442 56.491 56.100 -0.084 0.000 1.004 22 R CB -0.012 30.258 30.300 -0.051 0.000 0.873 22 R HN 0.053 nan 8.270 nan 0.000 0.467 23 L N 0.681 121.840 121.223 -0.107 0.000 2.492 23 L HA 0.021 4.361 4.340 0.000 0.000 0.223 23 L C 0.513 177.355 176.870 -0.047 0.000 1.132 23 L CA 0.554 55.342 54.840 -0.086 0.000 0.850 23 L CB -0.876 41.128 42.059 -0.092 0.000 0.966 23 L HN 0.061 nan 8.230 nan 0.000 0.454 24 N N 0.777 119.447 118.700 -0.050 0.000 2.447 24 N HA 0.173 4.913 4.740 0.000 0.000 0.263 24 N C 1.297 176.794 175.510 -0.022 0.000 1.226 24 N CA 1.261 54.289 53.050 -0.038 0.000 0.906 24 N CB 0.589 39.050 38.487 -0.043 0.000 1.060 24 N HN 0.343 nan 8.380 nan 0.000 0.468 25 G N 2.313 111.104 108.800 -0.016 0.000 2.195 25 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 25 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 25 G C 0.004 174.907 174.900 0.004 0.000 0.984 25 G CA 0.114 45.211 45.100 -0.006 0.000 0.633 25 G HN 0.595 nan 8.290 nan 0.000 0.525 26 K N 0.253 120.658 120.400 0.009 0.000 2.123 26 K HA 0.557 4.877 4.320 0.000 0.000 0.248 26 K C -0.042 176.577 176.600 0.031 0.000 0.969 26 K CA -0.714 55.591 56.287 0.029 0.000 0.882 26 K CB 1.388 33.917 32.500 0.048 0.000 1.080 26 K HN 0.030 nan 8.250 nan 0.000 0.441 27 K N 1.895 122.320 120.400 0.043 0.000 2.227 27 K HA 0.273 4.593 4.320 0.000 0.000 0.280 27 K C -0.509 176.130 176.600 0.065 0.000 1.041 27 K CA -0.473 55.837 56.287 0.038 0.000 0.905 27 K CB 1.120 33.637 32.500 0.028 0.000 1.068 27 K HN 0.421 nan 8.250 nan 0.000 0.470 28 V N -0.428 119.520 119.914 0.056 0.000 3.130 28 V HA 0.523 4.643 4.120 0.000 0.000 0.310 28 V C -1.048 175.072 176.094 0.042 0.000 1.158 28 V CA -1.237 61.118 62.300 0.091 0.000 1.029 28 V CB 1.974 33.866 31.823 0.116 0.000 1.057 28 V HN 0.575 nan 8.190 nan 0.000 0.436 29 K N 2.285 122.727 120.400 0.070 0.000 2.240 29 K HA 0.652 4.972 4.320 0.000 0.000 0.271 29 K C -1.174 175.391 176.600 -0.059 0.000 1.018 29 K CA -0.444 55.809 56.287 -0.055 0.000 0.874 29 K CB 1.810 34.285 32.500 -0.040 0.000 1.098 29 K HN 0.650 nan 8.250 nan 0.000 0.458 30 I N 4.445 124.892 120.570 -0.205 0.000 2.328 30 I HA 0.222 4.392 4.170 0.000 0.000 0.287 30 I C -0.586 175.345 176.117 -0.310 0.000 1.012 30 I CA -0.681 60.542 61.300 -0.128 0.000 1.195 30 I CB 0.520 38.472 38.000 -0.081 0.000 1.350 30 I HN 0.399 nan 8.210 nan 0.000 0.464 31 F N 6.911 126.691 119.950 -0.283 0.000 2.368 31 F HA 0.360 4.887 4.527 0.000 0.000 0.362 31 F C 0.491 176.150 175.800 -0.235 0.000 1.137 31 F CA -0.498 57.291 58.000 -0.353 0.000 1.161 31 F CB 0.382 38.913 39.000 -0.781 0.000 1.265 31 F HN 0.225 nan 8.300 nan 0.000 0.530 32 L N 3.795 125.000 121.223 -0.030 0.000 2.466 32 L HA 0.300 4.640 4.340 0.000 0.000 0.257 32 L C 1.874 178.767 176.870 0.038 0.000 1.189 32 L CA -0.549 54.294 54.840 0.006 0.000 0.813 32 L CB 0.737 42.793 42.059 -0.005 0.000 1.118 32 L HN 0.622 nan 8.230 nan 0.000 0.471 33 R N 0.530 121.063 120.500 0.056 0.000 2.276 33 R HA -0.079 4.261 4.340 0.000 0.000 0.203 33 R C 0.736 177.069 176.300 0.056 0.000 1.017 33 R CA 1.146 57.286 56.100 0.067 0.000 1.010 33 R CB -0.459 29.889 30.300 0.080 0.000 0.900 33 R HN 0.749 nan 8.270 nan 0.000 0.469 34 N N -0.119 118.608 118.700 0.045 0.000 2.268 34 N HA 0.125 4.865 4.740 0.000 0.000 0.204 34 N C 0.968 176.496 175.510 0.031 0.000 1.124 34 N CA 0.427 53.499 53.050 0.036 0.000 0.838 34 N CB 0.947 39.453 38.487 0.031 0.000 0.994 34 N HN 0.383 nan 8.380 nan 0.000 0.489 35 G N -0.383 108.439 108.800 0.037 0.000 2.284 35 G HA2 -0.303 3.657 3.960 0.000 0.000 0.230 35 G HA3 -0.303 3.657 3.960 0.000 0.000 0.230 35 G C -0.139 174.768 174.900 0.012 0.000 1.021 35 G CA 0.068 45.191 45.100 0.039 0.000 0.619 35 G HN 0.468 nan 8.290 nan 0.000 0.510 36 E N -0.006 120.186 120.200 -0.014 0.000 2.418 36 E HA 0.417 4.767 4.350 0.000 0.000 0.261 36 E C -0.207 176.316 176.600 -0.129 0.000 1.070 36 E CA 0.420 56.787 56.400 -0.056 0.000 0.931 36 E CB 1.335 31.006 29.700 -0.049 0.000 0.954 36 E HN 0.241 nan 8.360 nan 0.000 0.439 37 V N 3.782 123.576 119.914 -0.200 0.000 2.525 37 V HA 0.265 4.385 4.120 0.000 0.000 0.299 37 V C -0.471 175.453 176.094 -0.284 0.000 1.034 37 V CA -0.683 61.381 62.300 -0.394 0.000 0.863 37 V CB 1.265 32.753 31.823 -0.558 0.000 0.999 37 V HN 0.454 nan 8.190 nan 0.000 0.423 38 L N 3.778 124.839 121.223 -0.269 0.000 2.282 38 L HA 0.552 4.892 4.340 0.000 0.000 0.288 38 L C -0.420 176.352 176.870 -0.164 0.000 1.033 38 L CA -0.555 54.183 54.840 -0.170 0.000 0.807 38 L CB 1.295 43.282 42.059 -0.120 0.000 1.209 38 L HN 0.521 nan 8.230 nan 0.000 0.423 39 D N 3.949 124.277 120.400 -0.120 0.000 2.393 39 D HA 0.492 5.132 4.640 0.000 0.000 0.232 39 D C -0.187 176.078 176.300 -0.058 0.000 1.192 39 D CA 0.276 54.225 54.000 -0.085 0.000 0.882 39 D CB 1.612 42.372 40.800 -0.066 0.000 1.038 39 D HN 0.592 nan 8.370 nan 0.000 0.499 40 A N 2.507 125.299 122.820 -0.046 0.000 2.515 40 A HA 0.534 4.854 4.320 0.000 0.000 0.296 40 A C -0.563 177.010 177.584 -0.019 0.000 1.094 40 A CA -0.814 51.201 52.037 -0.036 0.000 0.718 40 A CB 1.944 20.917 19.000 -0.046 0.000 1.307 40 A HN 0.395 nan 8.150 nan 0.000 0.408 41 E N 1.516 121.704 120.200 -0.019 0.000 2.129 41 E HA 0.505 4.855 4.350 0.000 0.000 0.268 41 E C -1.249 175.340 176.600 -0.019 0.000 0.900 41 E CA -0.534 55.858 56.400 -0.012 0.000 0.755 41 E CB 1.283 30.976 29.700 -0.011 0.000 1.117 41 E HN 0.415 nan 8.360 nan 0.000 0.410 42 V N 4.722 124.627 119.914 -0.015 0.000 2.479 42 V HA 0.013 4.133 4.120 0.000 0.000 0.281 42 V C 1.360 177.437 176.094 -0.027 0.000 1.031 42 V CA 0.888 63.172 62.300 -0.026 0.000 1.038 42 V CB 0.848 32.656 31.823 -0.025 0.000 0.981 42 V HN 0.934 nan 8.190 nan 0.000 0.478 43 T N 0.618 115.151 114.554 -0.035 0.000 3.010 43 T HA 0.457 4.807 4.350 0.000 0.000 0.257 43 T C 0.572 175.249 174.700 -0.038 0.000 1.020 43 T CA 0.396 62.476 62.100 -0.033 0.000 0.938 43 T CB 0.547 69.396 68.868 -0.033 0.000 1.049 43 T HN 1.049 nan 8.240 nan 0.000 0.522 44 G N 0.167 108.939 108.800 -0.046 0.000 2.655 44 G HA2 0.521 4.481 3.960 0.000 0.000 0.296 44 G HA3 0.521 4.481 3.960 0.000 0.000 0.296 44 G C -2.092 172.772 174.900 -0.060 0.000 1.485 44 G CA -0.571 44.499 45.100 -0.050 0.000 0.869 44 G HN 0.291 nan 8.290 nan 0.000 0.540 45 V N 1.202 121.079 119.914 -0.062 0.000 2.623 45 V HA 0.775 4.895 4.120 0.000 0.000 0.304 45 V C 0.312 176.365 176.094 -0.068 0.000 1.054 45 V CA -0.313 61.944 62.300 -0.071 0.000 0.882 45 V CB 1.255 33.028 31.823 -0.083 0.000 1.002 45 V HN 1.283 nan 8.190 nan 0.000 0.424 46 S N 3.023 118.687 115.700 -0.061 0.000 2.801 46 S HA 0.456 4.926 4.470 0.000 0.000 0.312 46 S C 0.681 175.234 174.600 -0.079 0.000 1.112 46 S CA -0.791 57.381 58.200 -0.048 0.000 0.943 46 S CB 1.308 64.506 63.200 -0.004 0.000 1.269 46 S HN 0.570 nan 8.310 nan 0.000 0.558 47 N N -0.266 118.374 118.700 -0.101 0.000 2.244 47 N HA -0.052 4.688 4.740 0.000 0.000 0.183 47 N C 0.575 175.842 175.510 -0.405 0.000 1.016 47 N CA 1.475 54.349 53.050 -0.294 0.000 0.866 47 N CB -0.216 38.023 38.487 -0.413 0.000 0.980 47 N HN 0.619 nan 8.380 nan 0.000 0.430 48 Y N 0.505 120.828 120.300 0.039 0.000 2.426 48 Y HA 0.312 4.862 4.550 0.000 0.000 0.249 48 Y C 0.191 176.130 175.900 0.065 0.000 1.103 48 Y CA -0.217 57.938 58.100 0.093 0.000 1.256 48 Y CB 0.813 39.375 38.460 0.171 0.000 1.208 48 Y HN -0.089 nan 8.280 nan 0.000 0.519 49 E N 0.343 120.590 120.200 0.078 0.000 2.336 49 E HA 0.630 4.980 4.350 0.000 0.000 0.267 49 E C -1.289 175.247 176.600 -0.106 0.000 0.906 49 E CA -0.728 55.611 56.400 -0.102 0.000 0.781 49 E CB 2.743 32.315 29.700 -0.214 0.000 1.261 49 E HN -0.054 nan 8.360 nan 0.000 0.436 50 I N 2.282 122.766 120.570 -0.144 0.000 2.447 50 I HA 0.282 4.452 4.170 0.000 0.000 0.287 50 I C -0.806 175.237 176.117 -0.123 0.000 1.023 50 I CA -0.954 60.281 61.300 -0.108 0.000 1.083 50 I CB 1.196 39.149 38.000 -0.078 0.000 1.245 50 I HN 0.324 nan 8.210 nan 0.000 0.434 51 M N 7.068 126.607 119.600 -0.101 0.000 2.216 51 M HA 0.515 4.995 4.480 0.000 0.000 0.356 51 M C -0.231 176.026 176.300 -0.070 0.000 1.205 51 M CA -0.641 54.603 55.300 -0.093 0.000 1.122 51 M CB 1.054 33.607 32.600 -0.078 0.000 1.571 51 M HN 0.416 nan 8.290 nan 0.000 0.464 52 V N 0.530 120.404 119.914 -0.067 0.000 3.114 52 V HA 0.700 4.820 4.120 0.000 0.000 0.308 52 V C -0.974 175.092 176.094 -0.046 0.000 1.168 52 V CA -1.141 61.128 62.300 -0.052 0.000 1.015 52 V CB 2.519 34.310 31.823 -0.053 0.000 1.050 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 K N 1.813 122.191 120.400 -0.037 0.000 2.265 53 K HA 0.762 5.082 4.320 0.000 0.000 0.267 53 K C -1.537 175.043 176.600 -0.033 0.000 0.994 53 K CA -0.616 55.651 56.287 -0.033 0.000 0.860 53 K CB 1.895 34.380 32.500 -0.026 0.000 1.099 53 K HN 0.721 nan 8.250 nan 0.000 0.448 54 V N 5.342 125.236 119.914 -0.034 0.000 2.284 54 V HA 0.343 4.463 4.120 0.000 0.000 0.274 54 V C 0.863 176.939 176.094 -0.030 0.000 1.023 54 V CA 0.280 62.559 62.300 -0.036 0.000 0.808 54 V CB 0.146 31.943 31.823 -0.043 0.000 1.035 54 V HN 1.187 nan 8.190 nan 0.000 0.445 55 G N 5.073 113.858 108.800 -0.026 0.000 2.602 55 G HA2 -0.312 3.648 3.960 0.000 0.000 0.310 55 G HA3 -0.312 3.648 3.960 0.000 0.000 0.310 55 G C 0.503 175.392 174.900 -0.019 0.000 1.183 55 G CA 0.721 45.809 45.100 -0.021 0.000 0.979 55 G HN 0.578 nan 8.290 nan 0.000 0.545 56 D N 1.844 122.233 120.400 -0.018 0.000 2.350 56 D HA 0.137 4.777 4.640 0.000 0.000 0.213 56 D C 1.460 177.749 176.300 -0.018 0.000 1.031 56 D CA 0.384 54.374 54.000 -0.016 0.000 0.861 56 D CB 0.104 40.896 40.800 -0.014 0.000 0.926 56 D HN 0.474 nan 8.370 nan 0.000 0.520 57 R N 1.232 121.719 120.500 -0.021 0.000 2.410 57 R HA 0.332 4.672 4.340 0.000 0.000 0.288 57 R C 0.000 176.284 176.300 -0.027 0.000 1.051 57 R CA -0.444 55.642 56.100 -0.023 0.000 1.021 57 R CB 0.829 31.115 30.300 -0.024 0.000 1.032 57 R HN -0.130 nan 8.270 nan 0.000 0.481 58 N N 3.366 122.049 118.700 -0.028 0.000 2.419 58 N HA 0.327 5.067 4.740 0.000 0.000 0.277 58 N C -0.835 174.650 175.510 -0.042 0.000 1.006 58 N CA -0.327 52.702 53.050 -0.035 0.000 0.923 58 N CB 1.674 40.142 38.487 -0.032 0.000 1.140 58 N HN 0.304 nan 8.380 nan 0.000 0.488 59 L N 1.693 122.884 121.223 -0.054 0.000 2.365 59 L HA 0.530 4.870 4.340 0.000 0.000 0.273 59 L C -0.257 176.553 176.870 -0.100 0.000 1.000 59 L CA -0.838 53.961 54.840 -0.067 0.000 0.819 59 L CB 2.512 44.533 42.059 -0.063 0.000 1.284 59 L HN 0.251 nan 8.230 nan 0.000 0.418 60 L N 3.767 124.909 121.223 -0.134 0.000 2.264 60 L HA 0.577 4.917 4.340 0.000 0.000 0.289 60 L C -0.985 175.711 176.870 -0.289 0.000 1.044 60 L CA -0.520 54.182 54.840 -0.229 0.000 0.807 60 L CB 1.403 43.297 42.059 -0.275 0.000 1.192 60 L HN 0.346 nan 8.230 nan 0.000 0.425 61 V N 5.278 125.017 119.914 -0.291 0.000 2.409 61 V HA 0.340 4.460 4.120 0.000 0.000 0.291 61 V C -0.267 175.635 176.094 -0.320 0.000 1.020 61 V CA -0.521 61.639 62.300 -0.232 0.000 0.848 61 V CB 1.347 33.099 31.823 -0.119 0.000 0.990 61 V HN 0.466 nan 8.190 nan 0.000 0.430 62 F N 3.384 123.233 119.950 -0.168 0.000 2.456 62 F HA 0.308 4.835 4.527 0.000 0.000 0.358 62 F C 1.617 177.217 175.800 -0.332 0.000 1.095 62 F CA -0.208 57.589 58.000 -0.338 0.000 1.216 62 F CB 0.837 39.394 39.000 -0.737 0.000 1.125 62 F HN 0.470 nan 8.300 nan 0.000 0.549 63 K N 1.766 122.148 120.400 -0.030 0.000 2.152 63 K HA -0.203 4.117 4.320 0.000 0.000 0.206 63 K C 1.984 178.613 176.600 0.048 0.000 1.048 63 K CA 1.606 57.900 56.287 0.013 0.000 0.933 63 K CB -0.352 32.179 32.500 0.052 0.000 0.721 63 K HN 0.763 nan 8.250 nan 0.000 0.447 64 H N -0.899 118.285 119.070 0.190 0.000 2.489 64 H HA 0.057 4.614 4.556 0.000 0.000 0.293 64 H C 1.586 176.976 175.328 0.104 0.000 1.066 64 H CA 0.943 57.067 56.048 0.127 0.000 1.305 64 H CB -0.019 29.798 29.762 0.092 0.000 1.386 64 H HN 0.143 nan 8.280 nan 0.000 0.551 65 A N 1.525 124.442 122.820 0.163 0.000 2.251 65 A HA 0.249 4.569 4.320 0.000 0.000 0.209 65 A C 1.082 178.726 177.584 0.101 0.000 1.187 65 A CA -0.223 51.920 52.037 0.177 0.000 0.823 65 A CB -0.150 18.940 19.000 0.151 0.000 0.846 65 A HN 0.283 nan 8.150 nan 0.000 0.486 66 I N -0.181 120.439 120.570 0.084 0.000 2.359 66 I HA 0.232 4.402 4.170 0.000 0.000 0.294 66 I C 0.070 176.240 176.117 0.090 0.000 0.987 66 I CA -0.709 60.630 61.300 0.065 0.000 1.225 66 I CB 1.655 39.684 38.000 0.049 0.000 1.366 66 I HN 0.009 nan 8.210 nan 0.000 0.466 67 D N 4.064 124.510 120.400 0.077 0.000 2.214 67 D HA 0.024 4.664 4.640 0.000 0.000 0.217 67 D C -0.388 176.044 176.300 0.220 0.000 0.973 67 D CA 1.831 55.910 54.000 0.132 0.000 0.880 67 D CB 0.202 41.081 40.800 0.131 0.000 1.031 67 D HN 0.548 nan 8.370 nan 0.000 0.468 68 Y N -1.826 118.543 120.300 0.115 0.000 2.670 68 Y HA 0.629 5.179 4.550 0.000 0.000 0.334 68 Y C -1.487 174.536 175.900 0.206 0.000 1.185 68 Y CA -1.387 56.773 58.100 0.100 0.000 1.053 68 Y CB 1.063 39.524 38.460 0.002 0.000 1.298 68 Y HN -0.289 nan 8.280 nan 0.000 0.459 69 I N 1.680 122.479 120.570 0.382 0.000 2.498 69 I HA 0.330 4.500 4.170 0.000 0.000 0.290 69 I C -1.007 175.383 176.117 0.455 0.000 1.032 69 I CA -0.785 60.728 61.300 0.356 0.000 1.073 69 I CB 2.214 40.360 38.000 0.244 0.000 1.251 69 I HN 0.742 nan 8.210 nan 0.000 0.426 70 E N 6.595 127.061 120.200 0.444 0.000 2.134 70 E HA 0.405 4.755 4.350 0.000 0.000 0.278 70 E C -1.596 175.156 176.600 0.252 0.000 0.959 70 E CA -0.460 56.119 56.400 0.298 0.000 0.783 70 E CB 1.065 30.957 29.700 0.320 0.000 1.095 70 E HN 0.490 nan 8.360 nan 0.000 0.399 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 58.142 58.100 0.070 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