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 1h8k_1_A DATA FIRST_RESID 6 DATA SEQUENCE KELVLVLYDY QEKSPREVTV KKGDILTLLN STNKDWWKVE VDDRQGFIPA DATA SEQUENCE AYLKKLD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.575 176.600 -0.042 0.000 0.988 6 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 6 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 7 E N 2.036 122.203 120.200 -0.056 0.000 2.383 7 E HA 0.217 4.570 4.350 0.005 0.000 0.264 7 E C -0.602 175.974 176.600 -0.039 0.000 1.050 7 E CA -0.320 56.048 56.400 -0.054 0.000 0.896 7 E CB 0.608 30.257 29.700 -0.084 0.000 0.982 7 E HN 0.157 nan 8.360 nan 0.000 0.424 8 L N 3.409 124.618 121.223 -0.024 0.000 2.317 8 L HA 0.455 4.798 4.340 0.005 0.000 0.281 8 L C -0.318 176.556 176.870 0.006 0.000 1.024 8 L CA -0.687 54.147 54.840 -0.010 0.000 0.810 8 L CB 1.041 43.095 42.059 -0.008 0.000 1.240 8 L HN 0.404 nan 8.230 nan 0.000 0.427 9 V N 1.728 121.654 119.914 0.020 0.000 2.960 9 V HA 0.690 4.813 4.120 0.005 0.000 0.315 9 V C -0.888 175.220 176.094 0.024 0.000 1.087 9 V CA -1.018 61.310 62.300 0.048 0.000 0.982 9 V CB 2.473 34.363 31.823 0.111 0.000 1.039 9 V HN 0.570 nan 8.190 nan 0.000 0.437 10 L N 3.844 125.074 121.223 0.011 0.000 2.305 10 L HA 0.646 4.988 4.340 0.005 0.000 0.284 10 L C -0.183 176.660 176.870 -0.045 0.000 1.013 10 L CA -0.255 54.573 54.840 -0.019 0.000 0.819 10 L CB 1.688 43.727 42.059 -0.034 0.000 1.227 10 L HN 0.652 nan 8.230 nan 0.000 0.417 11 V N 7.537 127.431 119.914 -0.033 0.000 2.393 11 V HA -0.028 4.095 4.120 0.005 0.000 0.257 11 V C 1.625 177.648 176.094 -0.118 0.000 1.040 11 V CA 0.296 62.574 62.300 -0.036 0.000 1.097 11 V CB -0.085 31.748 31.823 0.018 0.000 1.101 11 V HN 0.842 nan 8.190 nan 0.000 0.479 12 L N 4.676 125.732 121.223 -0.278 0.000 2.131 12 L HA -0.014 4.329 4.340 0.005 0.000 0.210 12 L C 0.344 176.788 176.870 -0.709 0.000 1.092 12 L CA 1.614 56.088 54.840 -0.610 0.000 0.759 12 L CB -0.090 41.376 42.059 -0.989 0.000 0.903 12 L HN 0.542 nan 8.230 nan 0.000 0.435 13 Y N -2.516 117.841 120.300 0.094 0.000 2.634 13 Y HA 0.293 4.845 4.550 0.004 0.000 0.340 13 Y C -0.458 175.599 175.900 0.261 0.000 1.058 13 Y CA -1.506 56.674 58.100 0.133 0.000 1.081 13 Y CB 0.850 39.309 38.460 -0.001 0.000 1.295 13 Y HN -0.283 nan 8.280 nan 0.000 0.487 14 D N 0.872 121.520 120.400 0.413 0.000 2.343 14 D HA 0.160 4.803 4.640 0.005 0.000 0.255 14 D C -1.642 174.888 176.300 0.383 0.000 1.187 14 D CA 0.450 54.628 54.000 0.297 0.000 0.875 14 D CB 0.347 41.260 40.800 0.187 0.000 1.136 14 D HN 0.380 nan 8.370 nan 0.000 0.469 15 Y N 2.903 123.258 120.300 0.092 0.000 2.346 15 Y HA 0.218 4.771 4.550 0.004 0.000 0.332 15 Y C -0.973 174.888 175.900 -0.066 0.000 0.985 15 Y CA -0.946 57.103 58.100 -0.085 0.000 1.112 15 Y CB 0.991 39.172 38.460 -0.464 0.000 1.170 15 Y HN 0.371 nan 8.280 nan 0.000 0.447 16 Q N 4.160 123.577 119.800 -0.637 0.000 2.226 16 Q HA 0.449 4.792 4.340 0.005 0.000 0.256 16 Q C -0.872 174.674 176.000 -0.757 0.000 0.962 16 Q CA -0.950 54.564 55.803 -0.480 0.000 0.887 16 Q CB 2.027 30.616 28.738 -0.248 0.000 1.282 16 Q HN 0.696 nan 8.270 nan 0.000 0.449 17 E N 0.727 120.721 120.200 -0.342 0.000 2.428 17 E HA -0.014 4.339 4.350 0.005 0.000 0.257 17 E C -0.146 176.375 176.600 -0.132 0.000 1.197 17 E CA 0.166 56.465 56.400 -0.169 0.000 0.974 17 E CB 0.566 30.251 29.700 -0.025 0.000 0.976 17 E HN 0.601 nan 8.360 nan 0.000 0.463 18 K N -0.479 119.922 120.400 0.002 0.000 2.574 18 K HA 0.088 4.411 4.320 0.005 0.000 0.215 18 K C -0.051 176.564 176.600 0.025 0.000 1.485 18 K CA 0.148 56.447 56.287 0.020 0.000 1.006 18 K CB 1.101 33.653 32.500 0.086 0.000 1.254 18 K HN 0.479 nan 8.250 nan 0.000 0.580 19 S N 0.774 116.499 115.700 0.042 0.000 2.618 19 S HA 0.550 5.022 4.470 0.005 0.000 0.277 19 S C -3.092 171.531 174.600 0.038 0.000 1.138 19 S CA -1.544 56.670 58.200 0.023 0.000 0.844 19 S CB 1.980 65.179 63.200 -0.001 0.000 1.127 19 S HN -0.243 nan 8.310 nan 0.000 0.474 20 P HA 0.300 nan 4.420 nan 0.000 0.268 20 P C -0.663 176.671 177.300 0.057 0.000 1.205 20 P CA 0.128 63.249 63.100 0.034 0.000 0.771 20 P CB 0.013 31.726 31.700 0.021 0.000 0.858 21 R N 0.572 121.112 120.500 0.067 0.000 2.974 21 R HA -0.196 4.146 4.340 0.005 0.000 0.258 21 R C -0.323 176.064 176.300 0.145 0.000 0.892 21 R CA 0.833 56.987 56.100 0.091 0.000 0.664 21 R CB -2.282 28.065 30.300 0.079 0.000 1.478 21 R HN 0.648 nan 8.270 nan 0.000 0.498 22 E N 0.458 120.756 120.200 0.165 0.000 2.448 22 E HA 0.136 4.489 4.350 0.005 0.000 0.288 22 E C -0.221 176.526 176.600 0.245 0.000 0.936 22 E CA -0.553 56.004 56.400 0.262 0.000 0.809 22 E CB 1.602 31.458 29.700 0.260 0.000 1.408 22 E HN 0.146 nan 8.360 nan 0.000 0.393 23 V N 1.946 122.000 119.914 0.234 0.000 2.960 23 V HA -0.142 3.981 4.120 0.005 0.000 0.282 23 V C 0.832 177.054 176.094 0.213 0.000 1.420 23 V CA 1.076 63.486 62.300 0.184 0.000 1.448 23 V CB 0.099 32.009 31.823 0.145 0.000 0.886 23 V HN 0.774 nan 8.190 nan 0.000 0.522 24 T N 4.251 118.880 114.554 0.126 0.000 3.427 24 T HA 0.389 4.741 4.350 0.005 0.000 0.306 24 T C -0.450 174.298 174.700 0.080 0.000 1.733 24 T CA -0.385 61.756 62.100 0.068 0.000 1.599 24 T CB 0.278 69.152 68.868 0.010 0.000 0.964 24 T HN 0.593 nan 8.240 nan 0.000 0.701 25 V N 3.395 123.391 119.914 0.137 0.000 2.924 25 V HA 0.407 4.529 4.120 0.005 0.000 0.305 25 V C 0.601 176.758 176.094 0.104 0.000 1.073 25 V CA -0.109 62.257 62.300 0.110 0.000 1.098 25 V CB 1.322 33.211 31.823 0.111 0.000 1.000 25 V HN 0.726 nan 8.190 nan 0.000 0.484 26 K N 2.808 123.256 120.400 0.079 0.000 2.210 26 K HA 0.452 4.775 4.320 0.005 0.000 0.236 26 K C -0.289 176.358 176.600 0.079 0.000 1.016 26 K CA -0.826 55.506 56.287 0.074 0.000 0.913 26 K CB 1.081 33.611 32.500 0.050 0.000 1.141 26 K HN 0.609 nan 8.250 nan 0.000 0.462 27 K N -0.266 120.179 120.400 0.075 0.000 2.185 27 K HA 0.180 4.503 4.320 0.005 0.000 0.271 27 K C 0.311 176.927 176.600 0.028 0.000 1.013 27 K CA 0.871 57.195 56.287 0.061 0.000 0.943 27 K CB 0.829 33.375 32.500 0.077 0.000 0.998 27 K HN 0.756 nan 8.250 nan 0.000 0.468 28 G N 2.317 111.118 108.800 0.002 0.000 2.184 28 G HA2 -0.235 3.728 3.960 0.005 0.000 0.264 28 G HA3 -0.235 3.728 3.960 0.005 0.000 0.264 28 G C -0.077 174.820 174.900 -0.004 0.000 0.975 28 G CA 0.406 45.501 45.100 -0.009 0.000 0.642 28 G HN 0.716 nan 8.290 nan 0.000 0.536 29 D N 0.669 121.073 120.400 0.006 0.000 2.378 29 D HA 0.429 5.071 4.640 0.005 0.000 0.238 29 D C 1.172 177.474 176.300 0.003 0.000 1.180 29 D CA 0.266 54.272 54.000 0.009 0.000 0.895 29 D CB 0.565 41.377 40.800 0.021 0.000 1.192 29 D HN 0.280 nan 8.370 nan 0.000 0.438 30 I N 0.943 121.516 120.570 0.005 0.000 2.530 30 I HA 0.439 4.611 4.170 0.005 0.000 0.297 30 I C -0.349 175.772 176.117 0.006 0.000 1.011 30 I CA -0.788 60.514 61.300 0.003 0.000 1.107 30 I CB 1.125 39.125 38.000 0.000 0.000 1.285 30 I HN 0.076 nan 8.210 nan 0.000 0.436 31 L N 2.794 124.021 121.223 0.008 0.000 2.403 31 L HA 0.501 4.844 4.340 0.005 0.000 0.253 31 L C 0.158 177.027 176.870 -0.001 0.000 1.045 31 L CA -0.518 54.326 54.840 0.006 0.000 0.845 31 L CB 1.781 43.849 42.059 0.014 0.000 1.447 31 L HN 0.503 nan 8.230 nan 0.000 0.411 32 T N 1.988 116.535 114.554 -0.010 0.000 2.832 32 T HA 0.316 4.669 4.350 0.005 0.000 0.313 32 T C -0.020 174.658 174.700 -0.037 0.000 1.035 32 T CA -0.226 61.860 62.100 -0.024 0.000 0.950 32 T CB -0.220 68.633 68.868 -0.026 0.000 0.984 32 T HN 0.284 nan 8.240 nan 0.000 0.486 33 L N 6.416 127.612 121.223 -0.046 0.000 2.652 33 L HA 0.132 4.474 4.340 0.005 0.000 0.284 33 L C 1.322 178.130 176.870 -0.104 0.000 1.204 33 L CA 0.481 55.275 54.840 -0.076 0.000 1.105 33 L CB -0.781 41.205 42.059 -0.121 0.000 1.393 33 L HN 0.736 nan 8.230 nan 0.000 0.452 34 L N 2.160 123.323 121.223 -0.099 0.000 2.012 34 L HA -0.123 4.220 4.340 0.005 0.000 0.210 34 L C 0.958 177.759 176.870 -0.116 0.000 1.073 34 L CA 1.110 55.888 54.840 -0.103 0.000 0.748 34 L CB -0.140 41.850 42.059 -0.116 0.000 0.891 34 L HN 0.708 nan 8.230 nan 0.000 0.431 35 N N -1.020 117.594 118.700 -0.143 0.000 2.572 35 N HA 0.036 4.778 4.740 0.005 0.000 0.287 35 N C -0.515 174.899 175.510 -0.161 0.000 1.136 35 N CA -0.002 52.974 53.050 -0.123 0.000 0.900 35 N CB 1.632 40.078 38.487 -0.069 0.000 1.484 35 N HN -0.069 nan 8.380 nan 0.000 0.526 36 S N 1.083 116.600 115.700 -0.305 0.000 2.506 36 S HA 0.033 4.505 4.470 0.005 0.000 0.245 36 S C 1.210 175.640 174.600 -0.283 0.000 1.088 36 S CA -0.071 57.734 58.200 -0.659 0.000 1.099 36 S CB -0.291 62.239 63.200 -1.116 0.000 0.805 36 S HN 0.571 nan 8.310 nan 0.000 0.461 37 T N -0.388 114.151 114.554 -0.025 0.000 3.129 37 T HA 0.136 4.489 4.350 0.005 0.000 0.251 37 T C 0.416 175.220 174.700 0.174 0.000 1.117 37 T CA -0.253 61.885 62.100 0.064 0.000 1.034 37 T CB -0.390 68.510 68.868 0.054 0.000 0.968 37 T HN 0.397 nan 8.240 nan 0.000 0.526 38 N N 1.478 120.367 118.700 0.315 0.000 2.443 38 N HA 0.204 4.947 4.740 0.005 0.000 0.269 38 N C 0.875 176.679 175.510 0.490 0.000 0.985 38 N CA -0.432 52.837 53.050 0.363 0.000 0.921 38 N CB 1.767 40.491 38.487 0.395 0.000 1.195 38 N HN 0.146 nan 8.380 nan 0.000 0.492 39 K N 3.220 123.831 120.400 0.352 0.000 2.107 39 K HA -0.199 4.124 4.320 0.005 0.000 0.211 39 K C -0.316 176.409 176.600 0.207 0.000 1.049 39 K CA 2.228 58.718 56.287 0.339 0.000 0.927 39 K CB 0.178 32.795 32.500 0.196 0.000 0.714 39 K HN 0.605 nan 8.250 nan 0.000 0.452 40 D N -2.497 118.006 120.400 0.172 0.000 2.369 40 D HA 0.064 4.707 4.640 0.005 0.000 0.211 40 D C -0.590 175.640 176.300 -0.117 0.000 1.077 40 D CA 0.109 54.112 54.000 0.005 0.000 0.842 40 D CB 0.194 41.078 40.800 0.139 0.000 0.947 40 D HN 0.142 nan 8.370 nan 0.000 0.509 41 W N 1.171 122.530 121.300 0.099 0.000 2.604 41 W HA 0.326 4.988 4.660 0.003 0.000 0.302 41 W C -1.299 175.603 176.519 0.637 0.000 1.013 41 W CA -0.979 56.503 57.345 0.229 0.000 1.338 41 W CB 0.783 30.285 29.460 0.070 0.000 1.233 41 W HN -0.175 nan 8.180 nan 0.000 0.390 42 W N 3.311 124.791 121.300 0.300 0.000 2.376 42 W HA 0.408 5.072 4.660 0.007 0.000 0.322 42 W C 0.259 176.779 176.519 0.002 0.000 1.160 42 W CA -1.994 55.449 57.345 0.163 0.000 1.218 42 W CB 0.908 30.376 29.460 0.013 0.000 1.205 42 W HN 0.061 nan 8.180 nan 0.000 0.559 43 K N 3.557 123.851 120.400 -0.177 0.000 2.268 43 K HA 0.383 4.706 4.320 0.005 0.000 0.276 43 K C -0.240 176.198 176.600 -0.269 0.000 1.080 43 K CA -0.258 55.582 56.287 -0.745 0.000 0.910 43 K CB 0.544 32.357 32.500 -1.145 0.000 1.163 43 K HN 0.396 nan 8.250 nan 0.000 0.465 44 V N 0.629 120.454 119.914 -0.148 0.000 3.234 44 V HA 0.512 4.635 4.120 0.005 0.000 0.317 44 V C -0.602 175.457 176.094 -0.058 0.000 1.081 44 V CA -0.551 61.714 62.300 -0.058 0.000 1.037 44 V CB 1.602 33.425 31.823 -0.001 0.000 1.148 44 V HN 0.886 nan 8.190 nan 0.000 0.453 45 E N 1.053 121.235 120.200 -0.031 0.000 2.279 45 E HA 0.534 4.887 4.350 0.005 0.000 0.252 45 E C -1.337 175.260 176.600 -0.005 0.000 0.894 45 E CA -0.679 55.708 56.400 -0.021 0.000 0.785 45 E CB 1.949 31.632 29.700 -0.028 0.000 1.237 45 E HN 0.958 nan 8.360 nan 0.000 0.418 46 V N 1.636 121.554 119.914 0.006 0.000 2.435 46 V HA 0.449 4.571 4.120 0.005 0.000 0.290 46 V C 0.576 176.676 176.094 0.011 0.000 1.030 46 V CA -0.641 61.666 62.300 0.013 0.000 0.881 46 V CB 1.371 33.208 31.823 0.024 0.000 0.983 46 V HN 0.772 nan 8.190 nan 0.000 0.445 47 D N 3.123 123.528 120.400 0.008 0.000 3.910 47 D HA -0.270 4.373 4.640 0.005 0.000 0.153 47 D C 0.408 176.711 176.300 0.005 0.000 0.802 47 D CA 2.439 56.443 54.000 0.007 0.000 1.009 47 D CB -0.538 40.268 40.800 0.010 0.000 0.453 47 D HN 0.937 nan 8.370 nan 0.000 0.422 48 D N 1.257 121.661 120.400 0.007 0.000 3.008 48 D HA 0.381 5.024 4.640 0.005 0.000 0.312 48 D C -0.370 175.935 176.300 0.008 0.000 1.361 48 D CA 0.025 54.028 54.000 0.005 0.000 0.858 48 D CB 0.193 40.996 40.800 0.005 0.000 1.098 48 D HN 0.113 nan 8.370 nan 0.000 0.482 49 R N 0.042 120.548 120.500 0.010 0.000 2.643 49 R HA 0.375 4.718 4.340 0.005 0.000 0.269 49 R C -0.572 175.736 176.300 0.013 0.000 1.037 49 R CA -0.653 55.456 56.100 0.015 0.000 0.894 49 R CB 2.184 32.498 30.300 0.022 0.000 1.238 49 R HN 0.004 nan 8.270 nan 0.000 0.459 50 Q N 0.025 119.834 119.800 0.015 0.000 2.385 50 Q HA 0.870 5.212 4.340 0.005 0.000 0.262 50 Q C -0.105 175.916 176.000 0.034 0.000 1.050 50 Q CA -1.140 54.666 55.803 0.003 0.000 0.903 50 Q CB 2.342 31.072 28.738 -0.014 0.000 1.325 50 Q HN 0.758 nan 8.270 nan 0.000 0.485 51 G N -0.490 108.323 108.800 0.022 0.000 2.317 51 G HA2 0.376 4.338 3.960 0.005 0.000 0.293 51 G HA3 0.376 4.338 3.960 0.005 0.000 0.293 51 G C -2.133 172.820 174.900 0.087 0.000 1.287 51 G CA -0.844 44.327 45.100 0.119 0.000 0.850 51 G HN 0.325 nan 8.290 nan 0.000 0.515 52 F N -0.333 119.758 119.950 0.234 0.000 2.556 52 F HA 0.863 5.390 4.527 -0.001 0.000 0.327 52 F C 0.411 176.385 175.800 0.291 0.000 1.059 52 F CA -0.676 57.537 58.000 0.355 0.000 0.953 52 F CB 2.290 41.626 39.000 0.559 0.000 1.227 52 F HN 0.289 nan 8.300 nan 0.000 0.478 53 I N 2.604 123.290 120.570 0.193 0.000 2.680 53 I HA 0.243 4.416 4.170 0.005 0.000 0.291 53 I C -2.719 172.816 176.117 -0.970 0.000 1.244 53 I CA -2.147 58.865 61.300 -0.479 0.000 1.042 53 I CB 2.467 40.248 38.000 -0.364 0.000 1.277 53 I HN 0.199 nan 8.210 nan 0.000 0.423 54 P HA -0.052 nan 4.420 nan 0.000 0.261 54 P C 0.444 177.281 177.300 -0.773 0.000 1.173 54 P CA 0.230 62.537 63.100 -1.322 0.000 0.760 54 P CB 0.691 31.893 31.700 -0.830 0.000 0.783 55 A N 3.925 126.256 122.820 -0.815 0.000 2.264 55 A HA 0.076 4.399 4.320 0.005 0.000 0.207 55 A C 1.742 178.925 177.584 -0.669 0.000 1.196 55 A CA 1.374 52.826 52.037 -0.975 0.000 0.778 55 A CB -0.919 17.050 19.000 -1.719 0.000 0.779 55 A HN 0.545 nan 8.150 nan 0.000 0.483 56 A N -2.203 120.402 122.820 -0.358 0.000 2.220 56 A HA 0.329 4.652 4.320 0.005 0.000 0.211 56 A C 1.398 178.927 177.584 -0.092 0.000 1.176 56 A CA 0.264 52.178 52.037 -0.205 0.000 0.834 56 A CB -0.258 18.645 19.000 -0.162 0.000 0.868 56 A HN 0.496 nan 8.150 nan 0.000 0.488 57 Y N -1.097 119.083 120.300 -0.200 0.000 2.462 57 Y HA 0.369 4.922 4.550 0.005 0.000 0.261 57 Y C 0.118 175.881 175.900 -0.227 0.000 1.146 57 Y CA -0.140 57.901 58.100 -0.099 0.000 1.283 57 Y CB 0.358 38.717 38.460 -0.168 0.000 1.090 57 Y HN 0.135 nan 8.280 nan 0.000 0.526 58 L N -0.229 120.927 121.223 -0.111 0.000 2.322 58 L HA 0.524 4.867 4.340 0.005 0.000 0.269 58 L C -0.398 176.431 176.870 -0.067 0.000 1.012 58 L CA -1.004 53.785 54.840 -0.085 0.000 0.815 58 L CB 1.664 43.701 42.059 -0.037 0.000 1.295 58 L HN -0.240 nan 8.230 nan 0.000 0.438 59 K N 0.256 120.666 120.400 0.015 0.000 2.466 59 K HA 0.512 4.834 4.320 0.005 0.000 0.260 59 K C -1.355 175.305 176.600 0.101 0.000 1.011 59 K CA -0.825 55.488 56.287 0.044 0.000 0.871 59 K CB 1.449 33.932 32.500 -0.027 0.000 1.404 59 K HN 0.491 nan 8.250 nan 0.000 0.450 60 K N 2.332 122.785 120.400 0.089 0.000 2.339 60 K HA 0.313 4.635 4.320 0.005 0.000 0.286 60 K C -0.678 175.939 176.600 0.027 0.000 1.050 60 K CA -0.118 56.208 56.287 0.066 0.000 0.956 60 K CB 0.385 32.920 32.500 0.057 0.000 0.990 60 K HN 0.345 nan 8.250 nan 0.000 0.475 61 L N 4.569 125.802 121.223 0.015 0.000 2.470 61 L HA 0.215 4.558 4.340 0.005 0.000 0.253 61 L C -1.120 175.747 176.870 -0.006 0.000 1.163 61 L CA -0.779 54.062 54.840 0.003 0.000 0.932 61 L CB 0.835 42.895 42.059 0.001 0.000 1.213 61 L HN 0.877 nan 8.230 nan 0.000 0.485 62 D N 0.000 120.396 120.400 -0.007 0.000 6.856 62 D HA 0.000 4.643 4.640 0.005 0.000 0.175 62 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 62 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683