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_I 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 63.127 63.100 0.045 0.000 0.800 15 P CB 0.000 31.713 31.700 0.022 0.000 0.726 16 N N 0.168 118.892 118.700 0.040 0.000 2.828 16 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 16 N C -0.293 175.218 175.510 0.001 0.000 1.044 16 N CA 0.791 53.841 53.050 0.000 0.000 0.851 16 N CB -1.487 36.986 38.487 -0.023 0.000 1.136 16 N HN 0.541 nan 8.380 nan 0.000 0.572 17 F N 2.478 122.377 119.950 -0.086 0.000 2.456 17 F HA 0.286 4.813 4.527 -0.000 0.000 0.358 17 F C 0.652 176.363 175.800 -0.149 0.000 1.095 17 F CA -0.158 57.763 58.000 -0.132 0.000 1.216 17 F CB 0.549 39.459 39.000 -0.151 0.000 1.125 17 F HN 0.127 nan 8.300 nan 0.000 0.549 18 E N 4.516 124.085 120.200 -1.053 0.000 2.343 18 E HA 0.141 4.491 4.350 -0.000 0.000 0.278 18 E C -1.022 175.006 176.600 -0.953 0.000 0.910 18 E CA -0.744 55.203 56.400 -0.755 0.000 0.757 18 E CB 0.849 30.361 29.700 -0.313 0.000 1.218 18 E HN 0.639 nan 8.360 nan 0.000 0.435 19 Y N 1.248 121.266 120.300 -0.470 0.000 2.373 19 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 19 Y C 2.496 178.234 175.900 -0.271 0.000 1.129 19 Y CA 1.513 59.422 58.100 -0.318 0.000 1.226 19 Y CB -0.125 38.253 38.460 -0.137 0.000 1.000 19 Y HN 0.790 nan 8.280 nan 0.000 0.549 20 A N 0.441 123.206 122.820 -0.091 0.000 1.972 20 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 20 A C 2.249 179.754 177.584 -0.133 0.000 1.169 20 A CA 1.434 53.412 52.037 -0.098 0.000 0.635 20 A CB -0.505 18.455 19.000 -0.067 0.000 0.810 20 A HN 0.389 nan 8.150 nan 0.000 0.446 21 R N -0.534 119.860 120.500 -0.177 0.000 2.127 21 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 21 R C 1.990 178.209 176.300 -0.134 0.000 1.134 21 R CA 1.316 57.320 56.100 -0.160 0.000 0.975 21 R CB -0.263 29.919 30.300 -0.195 0.000 0.865 21 R HN 0.526 nan 8.270 nan 0.000 0.447 22 R N 0.474 120.886 120.500 -0.146 0.000 2.316 22 R HA -0.015 4.325 4.340 -0.000 0.000 0.202 22 R C 1.480 177.716 176.300 -0.107 0.000 1.029 22 R CA 0.600 56.636 56.100 -0.107 0.000 1.018 22 R CB -0.026 30.227 30.300 -0.079 0.000 0.888 22 R HN 0.244 nan 8.270 nan 0.000 0.471 23 L N 0.611 121.759 121.223 -0.125 0.000 2.611 23 L HA 0.062 4.402 4.340 -0.000 0.000 0.229 23 L C 1.582 178.419 176.870 -0.055 0.000 1.137 23 L CA -0.169 54.611 54.840 -0.101 0.000 0.901 23 L CB -0.245 41.745 42.059 -0.114 0.000 1.098 23 L HN 0.080 nan 8.230 nan 0.000 0.456 24 N N 1.245 119.910 118.700 -0.058 0.000 2.443 24 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 24 N C 1.508 176.998 175.510 -0.033 0.000 1.037 24 N CA 1.320 54.341 53.050 -0.050 0.000 0.896 24 N CB 0.248 38.702 38.487 -0.056 0.000 0.959 24 N HN 0.347 nan 8.380 nan 0.000 0.442 25 G N -1.085 107.702 108.800 -0.021 0.000 3.274 25 G HA2 0.134 4.094 3.960 -0.000 0.000 0.250 25 G HA3 0.134 4.094 3.960 -0.000 0.000 0.250 25 G C 0.149 175.049 174.900 -0.000 0.000 1.024 25 G CA -0.287 44.806 45.100 -0.011 0.000 0.840 25 G HN 0.135 nan 8.290 nan 0.000 0.522 26 K N 0.588 120.992 120.400 0.007 0.000 2.090 26 K HA 0.500 4.819 4.320 -0.000 0.000 0.249 26 K C -0.451 176.167 176.600 0.030 0.000 0.995 26 K CA -0.506 55.798 56.287 0.028 0.000 0.914 26 K CB 1.406 33.937 32.500 0.052 0.000 1.057 26 K HN -0.115 nan 8.250 nan 0.000 0.462 27 K N 1.300 121.725 120.400 0.040 0.000 2.201 27 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 27 K C -0.551 176.087 176.600 0.065 0.000 1.027 27 K CA -0.508 55.802 56.287 0.037 0.000 0.909 27 K CB 1.149 33.665 32.500 0.027 0.000 1.062 27 K HN 0.435 nan 8.250 nan 0.000 0.465 28 V N -1.069 118.879 119.914 0.057 0.000 3.181 28 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 28 V C -1.227 174.899 176.094 0.052 0.000 1.214 28 V CA -1.215 61.141 62.300 0.094 0.000 1.053 28 V CB 1.991 33.887 31.823 0.121 0.000 1.069 28 V HN 0.585 nan 8.190 nan 0.000 0.441 29 K N 1.860 122.312 120.400 0.086 0.000 2.265 29 K HA 0.696 5.016 4.320 -0.000 0.000 0.267 29 K C -1.217 175.379 176.600 -0.008 0.000 0.994 29 K CA -0.470 55.802 56.287 -0.024 0.000 0.860 29 K CB 1.687 34.181 32.500 -0.009 0.000 1.099 29 K HN 0.664 nan 8.250 nan 0.000 0.448 30 I N 4.203 124.680 120.570 -0.156 0.000 2.354 30 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 30 I C -0.682 175.280 176.117 -0.258 0.000 0.989 30 I CA -0.721 60.533 61.300 -0.076 0.000 1.188 30 I CB 0.811 38.780 38.000 -0.052 0.000 1.342 30 I HN 0.412 nan 8.210 nan 0.000 0.457 31 F N 6.675 126.492 119.950 -0.223 0.000 2.332 31 F HA 0.414 4.941 4.527 -0.000 0.000 0.368 31 F C 0.290 175.950 175.800 -0.233 0.000 1.110 31 F CA -0.588 57.224 58.000 -0.313 0.000 1.087 31 F CB 0.753 39.323 39.000 -0.715 0.000 1.235 31 F HN 0.181 nan 8.300 nan 0.000 0.470 32 L N 3.918 125.127 121.223 -0.023 0.000 2.453 32 L HA 0.306 4.646 4.340 -0.000 0.000 0.261 32 L C 1.931 178.815 176.870 0.024 0.000 1.179 32 L CA -0.566 54.276 54.840 0.003 0.000 0.813 32 L CB 0.806 42.863 42.059 -0.003 0.000 1.110 32 L HN 0.654 nan 8.230 nan 0.000 0.466 33 R N 1.167 121.693 120.500 0.042 0.000 2.249 33 R HA -0.166 4.174 4.340 -0.000 0.000 0.230 33 R C 1.079 177.404 176.300 0.042 0.000 1.121 33 R CA 1.691 57.821 56.100 0.049 0.000 0.997 33 R CB -0.548 29.790 30.300 0.064 0.000 0.867 33 R HN 0.809 nan 8.270 nan 0.000 0.465 34 N N -0.051 118.670 118.700 0.035 0.000 2.412 34 N HA 0.041 4.781 4.740 -0.000 0.000 0.184 34 N C 1.193 176.718 175.510 0.025 0.000 1.101 34 N CA 0.997 54.064 53.050 0.028 0.000 0.881 34 N CB 0.626 39.127 38.487 0.023 0.000 0.969 34 N HN 0.451 nan 8.380 nan 0.000 0.459 35 G N -0.407 108.411 108.800 0.029 0.000 2.284 35 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 35 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 35 G C -0.251 174.656 174.900 0.011 0.000 1.009 35 G CA -0.035 45.086 45.100 0.036 0.000 0.625 35 G HN 0.436 nan 8.290 nan 0.000 0.501 36 E N 0.244 120.435 120.200 -0.015 0.000 2.437 36 E HA 0.385 4.735 4.350 -0.000 0.000 0.263 36 E C -0.159 176.364 176.600 -0.128 0.000 1.030 36 E CA 0.489 56.856 56.400 -0.055 0.000 0.934 36 E CB 1.337 31.009 29.700 -0.047 0.000 0.943 36 E HN 0.224 nan 8.360 nan 0.000 0.444 37 V N 4.290 124.083 119.914 -0.202 0.000 2.588 37 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 37 V C -0.367 175.559 176.094 -0.281 0.000 1.042 37 V CA -0.754 61.304 62.300 -0.404 0.000 0.877 37 V CB 1.354 32.833 31.823 -0.575 0.000 0.996 37 V HN 0.438 nan 8.190 nan 0.000 0.425 38 L N 3.014 124.072 121.223 -0.274 0.000 2.313 38 L HA 0.604 4.944 4.340 -0.000 0.000 0.283 38 L C -0.717 176.057 176.870 -0.160 0.000 1.013 38 L CA -0.683 54.056 54.840 -0.169 0.000 0.816 38 L CB 1.704 43.694 42.059 -0.116 0.000 1.236 38 L HN 0.458 nan 8.230 nan 0.000 0.419 39 D N 3.219 123.550 120.400 -0.115 0.000 2.352 39 D HA 0.539 5.179 4.640 -0.000 0.000 0.245 39 D C -0.298 175.971 176.300 -0.052 0.000 1.224 39 D CA 0.407 54.361 54.000 -0.076 0.000 0.879 39 D CB 1.547 42.312 40.800 -0.058 0.000 1.057 39 D HN 0.643 nan 8.370 nan 0.000 0.491 40 A N 2.919 125.715 122.820 -0.039 0.000 2.498 40 A HA 0.555 4.875 4.320 -0.000 0.000 0.298 40 A C -0.548 177.027 177.584 -0.015 0.000 1.075 40 A CA -0.787 51.231 52.037 -0.031 0.000 0.714 40 A CB 1.676 20.652 19.000 -0.039 0.000 1.299 40 A HN 0.419 nan 8.150 nan 0.000 0.407 41 E N 1.441 121.631 120.200 -0.017 0.000 2.145 41 E HA 0.522 4.872 4.350 -0.000 0.000 0.270 41 E C -1.288 175.301 176.600 -0.018 0.000 0.906 41 E CA -0.526 55.868 56.400 -0.011 0.000 0.761 41 E CB 1.421 31.115 29.700 -0.010 0.000 1.116 41 E HN 0.422 nan 8.360 nan 0.000 0.408 42 V N 4.430 124.334 119.914 -0.016 0.000 2.488 42 V HA 0.082 4.202 4.120 -0.000 0.000 0.277 42 V C 1.201 177.276 176.094 -0.031 0.000 1.046 42 V CA 0.580 62.864 62.300 -0.028 0.000 0.986 42 V CB 1.025 32.831 31.823 -0.028 0.000 0.989 42 V HN 0.943 nan 8.190 nan 0.000 0.475 43 T N 0.443 114.974 114.554 -0.038 0.000 3.004 43 T HA 0.451 4.801 4.350 -0.000 0.000 0.266 43 T C 0.491 175.164 174.700 -0.044 0.000 0.986 43 T CA 0.380 62.458 62.100 -0.037 0.000 0.902 43 T CB 0.543 69.390 68.868 -0.034 0.000 1.118 43 T HN 1.012 nan 8.240 nan 0.000 0.522 44 G N 0.276 109.044 108.800 -0.054 0.000 2.733 44 G HA2 0.534 4.494 3.960 -0.000 0.000 0.297 44 G HA3 0.534 4.494 3.960 -0.000 0.000 0.297 44 G C -2.046 172.810 174.900 -0.073 0.000 1.452 44 G CA -0.547 44.516 45.100 -0.061 0.000 0.940 44 G HN 0.320 nan 8.290 nan 0.000 0.547 45 V N 1.442 121.309 119.914 -0.078 0.000 2.612 45 V HA 0.724 4.844 4.120 -0.000 0.000 0.301 45 V C 0.267 176.303 176.094 -0.097 0.000 1.059 45 V CA -0.419 61.828 62.300 -0.089 0.000 0.886 45 V CB 1.234 33.001 31.823 -0.094 0.000 1.007 45 V HN 1.239 nan 8.190 nan 0.000 0.426 46 S N 2.937 118.576 115.700 -0.102 0.000 2.776 46 S HA 0.424 4.894 4.470 -0.000 0.000 0.306 46 S C 0.882 175.384 174.600 -0.163 0.000 1.114 46 S CA -0.621 57.511 58.200 -0.114 0.000 0.973 46 S CB 1.204 64.352 63.200 -0.086 0.000 1.250 46 S HN 0.567 nan 8.310 nan 0.000 0.549 47 N N -0.512 118.039 118.700 -0.249 0.000 2.104 47 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 47 N C 0.302 175.508 175.510 -0.506 0.000 1.024 47 N CA 1.678 54.431 53.050 -0.494 0.000 0.853 47 N CB -0.203 37.796 38.487 -0.813 0.000 1.008 47 N HN 0.622 nan 8.380 nan 0.000 0.424 48 Y N -0.092 120.221 120.300 0.021 0.000 2.527 48 Y HA 0.373 4.923 4.550 -0.000 0.000 0.247 48 Y C -0.281 175.623 175.900 0.007 0.000 1.138 48 Y CA -0.266 57.873 58.100 0.066 0.000 1.228 48 Y CB 0.758 39.311 38.460 0.155 0.000 1.252 48 Y HN -0.094 nan 8.280 nan 0.000 0.531 49 E N 0.229 120.437 120.200 0.012 0.000 2.393 49 E HA 0.676 5.026 4.350 -0.000 0.000 0.273 49 E C -1.319 175.201 176.600 -0.132 0.000 0.918 49 E CA -0.763 55.543 56.400 -0.157 0.000 0.773 49 E CB 2.898 32.438 29.700 -0.267 0.000 1.275 49 E HN -0.066 nan 8.360 nan 0.000 0.451 50 I N 2.105 122.580 120.570 -0.158 0.000 2.499 50 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 50 I C -0.938 175.103 176.117 -0.127 0.000 1.048 50 I CA -0.939 60.292 61.300 -0.115 0.000 1.062 50 I CB 1.315 39.267 38.000 -0.080 0.000 1.238 50 I HN 0.317 nan 8.210 nan 0.000 0.426 51 M N 7.101 126.638 119.600 -0.105 0.000 2.144 51 M HA 0.507 4.987 4.480 -0.000 0.000 0.356 51 M C -0.287 175.971 176.300 -0.070 0.000 1.217 51 M CA -0.687 54.556 55.300 -0.094 0.000 1.087 51 M CB 1.113 33.663 32.600 -0.083 0.000 1.609 51 M HN 0.401 nan 8.290 nan 0.000 0.467 52 V N 0.975 120.851 119.914 -0.065 0.000 3.040 52 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 52 V C -0.660 175.409 176.094 -0.042 0.000 1.115 52 V CA -1.148 61.123 62.300 -0.049 0.000 0.998 52 V CB 2.565 34.359 31.823 -0.048 0.000 1.042 52 V HN 0.796 nan 8.190 nan 0.000 0.433 53 K N 1.546 121.926 120.400 -0.034 0.000 2.235 53 K HA 0.756 5.076 4.320 -0.000 0.000 0.266 53 K C -1.386 175.196 176.600 -0.030 0.000 0.980 53 K CA -0.600 55.669 56.287 -0.030 0.000 0.849 53 K CB 2.038 34.524 32.500 -0.024 0.000 1.098 53 K HN 0.621 nan 8.250 nan 0.000 0.445 54 V N 3.703 123.598 119.914 -0.031 0.000 2.305 54 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 54 V C 0.823 176.900 176.094 -0.027 0.000 1.020 54 V CA 0.028 62.308 62.300 -0.033 0.000 0.811 54 V CB 0.265 32.065 31.823 -0.039 0.000 1.031 54 V HN 1.158 nan 8.190 nan 0.000 0.439 55 G N 5.036 113.821 108.800 -0.024 0.000 2.574 55 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.301 55 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.301 55 G C 0.433 175.322 174.900 -0.017 0.000 1.166 55 G CA 0.739 45.827 45.100 -0.019 0.000 0.971 55 G HN 0.581 nan 8.290 nan 0.000 0.542 56 D N 1.703 122.093 120.400 -0.016 0.000 2.369 56 D HA 0.173 4.813 4.640 -0.000 0.000 0.211 56 D C 1.346 177.636 176.300 -0.016 0.000 1.077 56 D CA 0.118 54.109 54.000 -0.015 0.000 0.842 56 D CB 0.157 40.950 40.800 -0.012 0.000 0.947 56 D HN 0.400 nan 8.370 nan 0.000 0.509 57 R N 1.342 121.831 120.500 -0.018 0.000 2.390 57 R HA 0.274 4.614 4.340 -0.000 0.000 0.291 57 R C -0.008 176.278 176.300 -0.023 0.000 1.070 57 R CA -0.256 55.832 56.100 -0.020 0.000 1.014 57 R CB 0.746 31.033 30.300 -0.021 0.000 1.007 57 R HN -0.111 nan 8.270 nan 0.000 0.466 58 N N 3.724 122.410 118.700 -0.023 0.000 2.457 58 N HA 0.276 5.016 4.740 -0.000 0.000 0.250 58 N C -0.723 174.767 175.510 -0.034 0.000 0.982 58 N CA -0.242 52.791 53.050 -0.029 0.000 0.941 58 N CB 1.416 39.887 38.487 -0.026 0.000 1.120 58 N HN 0.290 nan 8.380 nan 0.000 0.505 59 L N 1.937 123.133 121.223 -0.043 0.000 2.346 59 L HA 0.544 4.884 4.340 -0.000 0.000 0.274 59 L C -0.079 176.742 176.870 -0.081 0.000 1.007 59 L CA -0.803 54.006 54.840 -0.052 0.000 0.818 59 L CB 2.424 44.455 42.059 -0.047 0.000 1.284 59 L HN 0.234 nan 8.230 nan 0.000 0.424 60 L N 4.019 125.179 121.223 -0.105 0.000 2.276 60 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 60 L C -1.013 175.710 176.870 -0.245 0.000 1.024 60 L CA -0.558 54.166 54.840 -0.193 0.000 0.826 60 L CB 1.343 43.270 42.059 -0.221 0.000 1.211 60 L HN 0.337 nan 8.230 nan 0.000 0.422 61 V N 5.090 124.857 119.914 -0.244 0.000 2.398 61 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 61 V C -0.163 175.763 176.094 -0.279 0.000 1.026 61 V CA -0.467 61.724 62.300 -0.182 0.000 0.868 61 V CB 1.344 33.109 31.823 -0.096 0.000 0.982 61 V HN 0.461 nan 8.190 nan 0.000 0.443 62 F N 3.349 123.196 119.950 -0.172 0.000 2.427 62 F HA 0.328 4.855 4.527 -0.000 0.000 0.352 62 F C 1.562 177.160 175.800 -0.337 0.000 1.100 62 F CA -0.205 57.588 58.000 -0.344 0.000 1.191 62 F CB 1.016 39.575 39.000 -0.735 0.000 1.128 62 F HN 0.468 nan 8.300 nan 0.000 0.533 63 K N 1.716 122.094 120.400 -0.037 0.000 2.147 63 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 63 K C 1.927 178.562 176.600 0.058 0.000 1.049 63 K CA 1.446 57.749 56.287 0.028 0.000 0.936 63 K CB -0.308 32.252 32.500 0.098 0.000 0.722 63 K HN 0.756 nan 8.250 nan 0.000 0.446 64 H N -1.201 117.977 119.070 0.181 0.000 2.521 64 H HA 0.090 4.646 4.556 -0.000 0.000 0.286 64 H C 1.407 176.787 175.328 0.086 0.000 1.034 64 H CA 0.849 56.961 56.048 0.106 0.000 1.278 64 H CB 0.079 29.869 29.762 0.047 0.000 1.386 64 H HN 0.132 nan 8.280 nan 0.000 0.567 65 A N 1.348 124.252 122.820 0.141 0.000 2.308 65 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 65 A C 0.962 178.602 177.584 0.093 0.000 1.216 65 A CA -0.388 51.751 52.037 0.171 0.000 0.864 65 A CB 0.080 19.167 19.000 0.145 0.000 0.902 65 A HN 0.238 nan 8.150 nan 0.000 0.499 66 I N 0.110 120.726 120.570 0.076 0.000 2.385 66 I HA 0.205 4.375 4.170 -0.000 0.000 0.294 66 I C 0.219 176.382 176.117 0.077 0.000 0.988 66 I CA -0.585 60.751 61.300 0.059 0.000 1.265 66 I CB 1.595 39.628 38.000 0.054 0.000 1.388 66 I HN 0.052 nan 8.210 nan 0.000 0.480 67 D N 4.039 124.467 120.400 0.046 0.000 2.214 67 D HA 0.032 4.672 4.640 -0.000 0.000 0.217 67 D C -0.563 175.846 176.300 0.181 0.000 0.973 67 D CA 1.735 55.785 54.000 0.083 0.000 0.880 67 D CB 0.249 41.065 40.800 0.027 0.000 1.031 67 D HN 0.518 nan 8.370 nan 0.000 0.468 68 Y N -1.941 118.428 120.300 0.116 0.000 2.689 68 Y HA 0.592 5.142 4.550 -0.000 0.000 0.333 68 Y C -1.591 174.431 175.900 0.204 0.000 1.208 68 Y CA -1.426 56.734 58.100 0.100 0.000 1.055 68 Y CB 0.903 39.365 38.460 0.003 0.000 1.304 68 Y HN -0.295 nan 8.280 nan 0.000 0.455 69 I N 1.743 122.570 120.570 0.428 0.000 2.498 69 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 69 I C -0.905 175.492 176.117 0.467 0.000 1.032 69 I CA -0.788 60.747 61.300 0.393 0.000 1.073 69 I CB 2.166 40.316 38.000 0.250 0.000 1.251 69 I HN 0.728 nan 8.210 nan 0.000 0.426 70 E N 6.495 126.975 120.200 0.466 0.000 2.156 70 E HA 0.436 4.786 4.350 -0.000 0.000 0.279 70 E C -1.640 175.129 176.600 0.282 0.000 0.965 70 E CA -0.449 56.144 56.400 0.322 0.000 0.789 70 E CB 1.201 31.109 29.700 0.346 0.000 1.098 70 E HN 0.500 nan 8.360 nan 0.000 0.397 71 Y N 0.000 120.360 120.300 0.101 0.000 2.660 71 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 71 Y CA 0.000 58.141 58.100 0.069 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