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 1vb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ TPTTKTcSGE TNcYKKWWSD HRGTIIERGc GcPKVKPGVN DATA SEQUENCE LNccTTDRcN N 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.856 176.870 -0.023 0.000 1.165 1 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 E N 4.192 124.369 120.200 -0.039 0.000 2.151 2 E HA 0.671 5.021 4.350 -0.001 0.000 0.275 2 E C -1.568 174.976 176.600 -0.094 0.000 0.936 2 E CA -0.486 55.871 56.400 -0.072 0.000 0.777 2 E CB 1.217 30.864 29.700 -0.088 0.000 1.108 2 E HN 0.750 nan 8.360 nan 0.000 0.401 3 c N 4.092 122.624 118.600 -0.113 0.000 2.563 3 c HA 0.412 4.982 4.570 -0.001 0.000 0.314 3 c C -0.189 173.795 174.090 -0.177 0.000 1.199 3 c CA -0.911 55.350 56.329 -0.113 0.000 1.564 3 c CB 0.998 43.465 42.510 -0.072 0.000 2.173 3 c HN 0.786 nan 8.230 nan 0.000 0.485 4 H N 2.974 121.996 119.070 -0.080 0.000 2.852 4 H HA 0.091 4.646 4.556 -0.001 0.000 0.362 4 H C 0.444 175.700 175.328 -0.120 0.000 1.122 4 H CA 1.079 57.075 56.048 -0.087 0.000 1.419 4 H CB 0.820 30.530 29.762 -0.087 0.000 1.401 4 H HN 0.845 nan 8.280 nan 0.000 0.609 5 N N 0.791 119.511 118.700 0.034 0.000 2.036 5 N HA -0.096 4.643 4.740 -0.001 0.000 0.228 5 N C 0.041 175.553 175.510 0.003 0.000 1.368 5 N CA -0.318 52.719 53.050 -0.021 0.000 0.846 5 N CB 0.544 39.014 38.487 -0.029 0.000 1.145 5 N HN 0.543 nan 8.380 nan 0.000 0.502 6 Q N 1.097 120.913 119.800 0.026 0.000 2.417 6 Q HA 0.183 4.523 4.340 -0.001 0.000 0.241 6 Q C -0.735 175.258 176.000 -0.011 0.000 1.008 6 Q CA 0.306 56.114 55.803 0.008 0.000 0.901 6 Q CB 0.962 29.704 28.738 0.008 0.000 1.259 6 Q HN 0.277 nan 8.270 nan 0.000 0.489 7 Q N 0.972 120.764 119.800 -0.014 0.000 2.230 7 Q HA 0.340 4.679 4.340 -0.001 0.000 0.248 7 Q C 0.147 176.115 176.000 -0.053 0.000 0.915 7 Q CA -0.316 55.474 55.803 -0.021 0.000 0.900 7 Q CB 1.382 30.113 28.738 -0.011 0.000 1.229 7 Q HN 0.968 nan 8.270 nan 0.000 0.439 8 S N 0.978 116.634 115.700 -0.073 0.000 4.046 8 S HA -0.309 4.160 4.470 -0.001 0.000 0.572 8 S C 0.930 175.465 174.600 -0.107 0.000 2.022 8 S CA 1.638 59.776 58.200 -0.105 0.000 4.201 8 S CB -1.416 61.716 63.200 -0.113 0.000 0.438 8 S HN 0.955 nan 8.310 nan 0.000 0.618 9 S N 2.243 117.884 115.700 -0.097 0.000 2.614 9 S HA 0.294 4.763 4.470 -0.001 0.000 0.230 9 S C 0.268 174.825 174.600 -0.073 0.000 0.952 9 S CA -0.249 57.895 58.200 -0.093 0.000 0.949 9 S CB -0.143 63.005 63.200 -0.087 0.000 0.786 9 S HN 0.518 nan 8.310 nan 0.000 0.478 10 Q N 1.828 121.590 119.800 -0.062 0.000 2.474 10 Q HA 0.144 4.484 4.340 -0.001 0.000 0.256 10 Q C -0.158 175.816 176.000 -0.044 0.000 1.048 10 Q CA 0.227 56.004 55.803 -0.044 0.000 0.922 10 Q CB 0.215 28.934 28.738 -0.032 0.000 1.288 10 Q HN 0.274 nan 8.270 nan 0.000 0.484 11 T N 3.855 118.391 114.554 -0.030 0.000 2.891 11 T HA 0.033 4.382 4.350 -0.001 0.000 0.296 11 T C -2.216 172.478 174.700 -0.009 0.000 1.025 11 T CA -0.774 61.313 62.100 -0.022 0.000 1.149 11 T CB -0.114 68.746 68.868 -0.013 0.000 1.007 11 T HN 0.336 nan 8.240 nan 0.000 0.528 12 P HA 0.184 nan 4.420 nan 0.000 0.266 12 P C -0.092 177.265 177.300 0.094 0.000 1.195 12 P CA -0.150 62.982 63.100 0.053 0.000 0.768 12 P CB 0.455 32.190 31.700 0.059 0.000 0.838 13 T N -1.297 113.337 114.554 0.133 0.000 2.883 13 T HA 0.809 5.158 4.350 -0.001 0.000 0.296 13 T C -0.533 174.179 174.700 0.020 0.000 1.117 13 T CA -0.701 61.435 62.100 0.060 0.000 1.006 13 T CB 1.658 70.539 68.868 0.023 0.000 1.191 13 T HN 0.430 nan 8.240 nan 0.000 0.508 14 T N -1.376 113.127 114.554 -0.085 0.000 2.901 14 T HA 0.800 5.150 4.350 -0.001 0.000 0.293 14 T C -1.039 173.604 174.700 -0.094 0.000 1.084 14 T CA -1.090 60.908 62.100 -0.170 0.000 1.008 14 T CB 1.984 70.668 68.868 -0.307 0.000 1.170 14 T HN 1.116 nan 8.240 nan 0.000 0.509 15 K N -0.009 120.337 120.400 -0.091 0.000 2.400 15 K HA 0.676 4.996 4.320 -0.001 0.000 0.246 15 K C -1.200 175.366 176.600 -0.058 0.000 0.995 15 K CA -0.888 55.366 56.287 -0.056 0.000 0.840 15 K CB 1.850 34.330 32.500 -0.033 0.000 1.293 15 K HN 0.503 nan 8.250 nan 0.000 0.445 16 T N 1.581 116.113 114.554 -0.037 0.000 2.743 16 T HA 0.232 4.581 4.350 -0.001 0.000 0.292 16 T C 0.030 174.721 174.700 -0.015 0.000 0.972 16 T CA -0.553 61.529 62.100 -0.030 0.000 0.967 16 T CB 0.020 68.874 68.868 -0.024 0.000 0.926 16 T HN 0.566 nan 8.240 nan 0.000 0.459 17 c N 2.997 121.590 118.600 -0.011 0.000 2.727 17 c HA 0.309 4.878 4.570 -0.001 0.000 0.401 17 c C 1.589 175.683 174.090 0.006 0.000 1.294 17 c CA -0.623 55.709 56.329 0.004 0.000 2.134 17 c CB -0.179 42.338 42.510 0.012 0.000 2.724 17 c HN 0.955 nan 8.230 nan 0.000 0.677 18 S N -0.103 115.605 115.700 0.013 0.000 2.384 18 S HA 0.569 5.039 4.470 -0.001 0.000 0.227 18 S C 0.490 175.099 174.600 0.014 0.000 1.257 18 S CA 0.113 58.320 58.200 0.012 0.000 1.249 18 S CB 0.225 63.432 63.200 0.011 0.000 1.018 18 S HN 1.608 nan 8.310 nan 0.000 0.478 19 G N 0.899 109.708 108.800 0.015 0.000 3.134 19 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.195 19 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.195 19 G C -0.317 174.595 174.900 0.021 0.000 1.054 19 G CA -0.656 44.454 45.100 0.016 0.000 0.828 19 G HN 0.509 nan 8.290 nan 0.000 0.462 20 E N 1.223 121.440 120.200 0.028 0.000 2.404 20 E HA 0.473 4.822 4.350 -0.001 0.000 0.261 20 E C 1.168 177.787 176.600 0.032 0.000 1.074 20 E CA 0.864 57.286 56.400 0.037 0.000 0.917 20 E CB 0.958 30.691 29.700 0.055 0.000 0.965 20 E HN 0.418 nan 8.360 nan 0.000 0.433 21 T N -1.808 112.768 114.554 0.036 0.000 3.145 21 T HA 0.314 4.663 4.350 -0.001 0.000 0.281 21 T C -0.082 174.643 174.700 0.042 0.000 1.003 21 T CA -0.567 61.552 62.100 0.032 0.000 0.901 21 T CB -0.236 68.648 68.868 0.025 0.000 1.112 21 T HN 0.222 nan 8.240 nan 0.000 0.535 22 N N -0.227 118.507 118.700 0.058 0.000 2.265 22 N HA 0.677 5.416 4.740 -0.001 0.000 0.300 22 N C -1.238 174.327 175.510 0.091 0.000 1.148 22 N CA -0.611 52.485 53.050 0.076 0.000 0.772 22 N CB 1.769 40.312 38.487 0.095 0.000 1.434 22 N HN 0.210 nan 8.380 nan 0.000 0.481 23 c N 0.965 119.618 118.600 0.089 0.000 2.401 23 c HA 0.689 5.259 4.570 -0.001 0.000 0.356 23 c C -0.867 173.318 174.090 0.159 0.000 1.192 23 c CA -0.809 55.566 56.329 0.078 0.000 2.028 23 c CB -0.288 42.237 42.510 0.025 0.000 2.344 23 c HN 0.799 nan 8.230 nan 0.000 0.525 24 Y N -0.455 119.897 120.300 0.087 0.000 2.545 24 Y HA 0.785 5.334 4.550 -0.001 0.000 0.348 24 Y C -0.791 175.194 175.900 0.142 0.000 1.002 24 Y CA -1.250 56.917 58.100 0.112 0.000 1.039 24 Y CB 1.146 39.667 38.460 0.100 0.000 1.271 24 Y HN 0.667 nan 8.280 nan 0.000 0.467 25 K N 2.882 123.492 120.400 0.350 0.000 2.507 25 K HA 0.522 4.842 4.320 -0.001 0.000 0.251 25 K C -1.854 175.127 176.600 0.634 0.000 0.943 25 K CA -0.761 55.743 56.287 0.361 0.000 0.794 25 K CB 1.478 34.106 32.500 0.214 0.000 1.188 25 K HN 0.893 nan 8.250 nan 0.000 0.428 26 K N 3.825 124.610 120.400 0.641 0.000 2.324 26 K HA 0.516 4.836 4.320 -0.001 0.000 0.253 26 K C -1.573 175.445 176.600 0.696 0.000 0.932 26 K CA -0.776 55.850 56.287 0.565 0.000 0.799 26 K CB 1.452 34.230 32.500 0.462 0.000 1.154 26 K HN 0.622 nan 8.250 nan 0.000 0.425 27 W N 1.783 123.263 121.300 0.301 0.000 3.213 27 W HA 0.684 5.344 4.660 -0.001 0.000 0.318 27 W C -1.843 174.913 176.519 0.396 0.000 1.248 27 W CA -0.863 56.618 57.345 0.228 0.000 1.187 27 W CB 0.455 29.946 29.460 0.052 0.000 1.403 27 W HN 0.784 nan 8.180 nan 0.000 0.556 28 W N 0.457 121.859 121.300 0.170 0.000 2.937 28 W HA 0.814 5.474 4.660 -0.000 0.000 0.360 28 W C -1.840 174.740 176.519 0.101 0.000 1.215 28 W CA -1.297 56.084 57.345 0.060 0.000 1.183 28 W CB 0.764 30.224 29.460 0.000 0.000 1.458 28 W HN 0.445 nan 8.180 nan 0.000 0.574 29 S N 1.503 117.278 115.700 0.125 0.000 2.532 29 S HA 0.541 5.011 4.470 -0.001 0.000 0.301 29 S C -0.800 173.851 174.600 0.085 0.000 1.083 29 S CA -0.557 57.639 58.200 -0.007 0.000 1.025 29 S CB 1.549 64.782 63.200 0.055 0.000 1.056 29 S HN 0.538 nan 8.310 nan 0.000 0.494 30 D N -0.290 120.106 120.400 -0.007 0.000 2.723 30 D HA 0.173 4.813 4.640 -0.001 0.000 0.247 30 D C 1.108 177.432 176.300 0.040 0.000 1.134 30 D CA -0.556 53.490 54.000 0.077 0.000 1.099 30 D CB -0.411 40.443 40.800 0.091 0.000 1.287 30 D HN 0.638 nan 8.370 nan 0.000 0.634 31 H N -0.397 118.694 119.070 0.035 0.000 2.518 31 H HA 0.082 4.637 4.556 -0.001 0.000 0.289 31 H C 0.884 176.216 175.328 0.007 0.000 1.051 31 H CA 0.871 56.933 56.048 0.023 0.000 1.280 31 H CB 0.124 29.900 29.762 0.024 0.000 1.380 31 H HN 0.272 nan 8.280 nan 0.000 0.566 32 R N 0.431 120.644 120.500 -0.478 0.000 2.290 32 R HA 0.255 4.595 4.340 -0.001 0.000 0.197 32 R C 0.652 176.847 176.300 -0.175 0.000 0.913 32 R CA 0.446 56.334 56.100 -0.355 0.000 1.040 32 R CB 0.955 30.995 30.300 -0.432 0.000 0.992 32 R HN 0.528 nan 8.270 nan 0.000 0.500 33 G N -0.086 108.630 108.800 -0.140 0.000 2.280 33 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.277 33 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.277 33 G C -0.878 173.946 174.900 -0.126 0.000 1.288 33 G CA -0.934 44.109 45.100 -0.095 0.000 1.075 33 G HN 0.009 nan 8.290 nan 0.000 0.480 34 T N 0.679 115.168 114.554 -0.109 0.000 2.851 34 T HA 0.509 4.858 4.350 -0.001 0.000 0.298 34 T C 0.304 174.871 174.700 -0.222 0.000 0.977 34 T CA 0.555 62.581 62.100 -0.124 0.000 1.126 34 T CB 1.257 70.094 68.868 -0.052 0.000 0.916 34 T HN 0.880 nan 8.240 nan 0.000 0.529 35 I N 4.033 124.368 120.570 -0.392 0.000 2.377 35 I HA 0.611 4.781 4.170 -0.001 0.000 0.293 35 I C -1.182 174.718 176.117 -0.363 0.000 0.987 35 I CA -0.936 60.061 61.300 -0.505 0.000 1.185 35 I CB 0.601 38.082 38.000 -0.865 0.000 1.341 35 I HN 0.593 nan 8.210 nan 0.000 0.455 36 I N 6.685 127.145 120.570 -0.183 0.000 2.498 36 I HA 0.462 4.631 4.170 -0.001 0.000 0.290 36 I C -0.686 175.458 176.117 0.044 0.000 1.032 36 I CA -0.587 60.710 61.300 -0.005 0.000 1.073 36 I CB 1.960 39.927 38.000 -0.055 0.000 1.251 36 I HN 0.573 nan 8.210 nan 0.000 0.426 37 E N 6.109 126.424 120.200 0.191 0.000 2.212 37 E HA 0.641 4.990 4.350 -0.001 0.000 0.268 37 E C -1.235 175.481 176.600 0.193 0.000 0.902 37 E CA -0.783 55.752 56.400 0.226 0.000 0.779 37 E CB 1.897 31.825 29.700 0.381 0.000 1.172 37 E HN 0.522 nan 8.360 nan 0.000 0.409 38 R N 1.843 122.341 120.500 -0.005 0.000 2.673 38 R HA 0.720 5.060 4.340 -0.001 0.000 0.281 38 R C -0.547 175.410 176.300 -0.570 0.000 0.991 38 R CA -0.763 55.148 56.100 -0.315 0.000 0.896 38 R CB 2.329 32.548 30.300 -0.135 0.000 1.201 38 R HN 0.693 nan 8.270 nan 0.000 0.457 39 G N 0.504 108.621 108.800 -1.139 0.000 2.428 39 G HA2 0.277 4.237 3.960 -0.001 0.000 0.305 39 G HA3 0.277 4.237 3.960 -0.001 0.000 0.305 39 G C -1.327 173.352 174.900 -0.368 0.000 1.260 39 G CA -0.568 44.187 45.100 -0.575 0.000 0.853 39 G HN 0.600 nan 8.290 nan 0.000 0.480 40 c N 0.538 119.148 118.600 0.016 0.000 2.466 40 c HA 0.911 5.481 4.570 -0.001 0.000 0.379 40 c C 1.174 175.445 174.090 0.303 0.000 1.251 40 c CA 1.170 57.574 56.329 0.126 0.000 2.263 40 c CB -0.061 42.496 42.510 0.079 0.000 2.511 40 c HN 2.244 nan 8.230 nan 0.000 0.573 41 G N 0.712 109.654 108.800 0.236 0.000 2.610 41 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.304 41 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.304 41 G C -0.797 174.235 174.900 0.220 0.000 1.309 41 G CA -0.068 45.144 45.100 0.188 0.000 0.906 41 G HN 1.341 nan 8.290 nan 0.000 0.521 42 c N 2.977 121.628 118.600 0.086 0.000 3.123 42 c HA 0.688 5.258 4.570 -0.001 0.000 0.284 42 c C -1.724 172.329 174.090 -0.063 0.000 1.076 42 c CA -0.617 55.736 56.329 0.039 0.000 1.416 42 c CB -0.332 42.212 42.510 0.056 0.000 1.841 42 c HN 0.863 nan 8.230 nan 0.000 0.501 43 P HA 0.315 nan 4.420 nan 0.000 0.276 43 P C -0.819 176.397 177.300 -0.139 0.000 1.244 43 P CA -0.247 62.735 63.100 -0.196 0.000 0.801 43 P CB 0.874 32.362 31.700 -0.354 0.000 1.006 44 K N 0.846 121.180 120.400 -0.109 0.000 2.436 44 K HA 0.265 4.585 4.320 -0.001 0.000 0.275 44 K C -0.264 176.265 176.600 -0.118 0.000 0.999 44 K CA -0.092 56.138 56.287 -0.095 0.000 0.980 44 K CB -0.099 32.355 32.500 -0.076 0.000 0.919 44 K HN 0.378 nan 8.250 nan 0.000 0.484 45 V N 0.254 120.099 119.914 -0.115 0.000 2.960 45 V HA 0.572 4.692 4.120 -0.001 0.000 0.315 45 V C -0.486 175.524 176.094 -0.140 0.000 1.087 45 V CA -1.343 60.875 62.300 -0.137 0.000 0.982 45 V CB 1.645 33.387 31.823 -0.134 0.000 1.039 45 V HN 0.668 nan 8.190 nan 0.000 0.437 46 K N 3.251 123.544 120.400 -0.177 0.000 2.489 46 K HA 0.321 4.641 4.320 -0.001 0.000 0.278 46 K C -2.500 174.001 176.600 -0.165 0.000 1.000 46 K CA -0.949 55.232 56.287 -0.178 0.000 1.012 46 K CB 0.046 32.402 32.500 -0.239 0.000 0.903 46 K HN 0.662 nan 8.250 nan 0.000 0.485 47 P HA 0.029 nan 4.420 nan 0.000 0.264 47 P C 0.216 177.443 177.300 -0.123 0.000 1.183 47 P CA 1.024 64.058 63.100 -0.110 0.000 0.763 47 P CB 0.626 32.276 31.700 -0.084 0.000 0.807 48 G N 0.792 109.525 108.800 -0.111 0.000 2.175 48 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 48 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 48 G C 0.118 174.947 174.900 -0.117 0.000 0.982 48 G CA -0.154 44.886 45.100 -0.100 0.000 0.641 48 G HN 0.539 nan 8.290 nan 0.000 0.527 49 V N 1.807 121.624 119.914 -0.162 0.000 2.649 49 V HA 0.319 4.438 4.120 -0.001 0.000 0.292 49 V C 0.702 176.654 176.094 -0.238 0.000 1.055 49 V CA -0.725 61.480 62.300 -0.159 0.000 1.023 49 V CB 1.484 33.191 31.823 -0.194 0.000 0.992 49 V HN 0.367 nan 8.190 nan 0.000 0.480 50 N N 2.933 121.376 118.700 -0.429 0.000 2.518 50 N HA 0.499 5.238 4.740 -0.001 0.000 0.283 50 N C -0.980 174.071 175.510 -0.765 0.000 1.119 50 N CA -0.380 52.173 53.050 -0.828 0.000 0.983 50 N CB 1.934 39.411 38.487 -1.684 0.000 1.139 50 N HN 0.426 nan 8.380 nan 0.000 0.465 51 L N 2.698 123.620 121.223 -0.501 0.000 2.455 51 L HA 0.473 4.813 4.340 -0.001 0.000 0.264 51 L C -1.540 175.359 176.870 0.047 0.000 0.968 51 L CA -0.650 54.119 54.840 -0.119 0.000 0.827 51 L CB 1.837 43.866 42.059 -0.049 0.000 1.317 51 L HN 0.369 nan 8.230 nan 0.000 0.407 52 N N 3.367 122.243 118.700 0.293 0.000 2.399 52 N HA 0.510 5.249 4.740 -0.001 0.000 0.280 52 N C -1.502 174.147 175.510 0.231 0.000 1.008 52 N CA -0.252 52.962 53.050 0.274 0.000 0.894 52 N CB 1.756 40.446 38.487 0.337 0.000 1.273 52 N HN 0.559 nan 8.380 nan 0.000 0.486 53 c N 2.102 120.800 118.600 0.162 0.000 2.298 53 c HA 0.704 5.274 4.570 -0.001 0.000 0.323 53 c C 0.899 175.057 174.090 0.113 0.000 1.284 53 c CA -1.056 55.364 56.329 0.151 0.000 1.577 53 c CB -1.008 41.572 42.510 0.116 0.000 2.249 53 c HN 0.848 nan 8.230 nan 0.000 0.497 54 c N 1.748 120.413 118.600 0.107 0.000 3.028 54 c HA 0.935 5.504 4.570 -0.001 0.000 0.338 54 c C 0.955 175.084 174.090 0.064 0.000 1.366 54 c CA -0.191 56.185 56.329 0.079 0.000 1.610 54 c CB 1.105 43.661 42.510 0.076 0.000 2.063 54 c HN 0.867 nan 8.230 nan 0.000 0.463 55 T N -2.687 111.896 114.554 0.049 0.000 3.144 55 T HA 0.363 4.713 4.350 -0.001 0.000 0.290 55 T C 0.214 174.931 174.700 0.029 0.000 0.966 55 T CA 0.621 62.745 62.100 0.039 0.000 0.907 55 T CB -0.642 68.247 68.868 0.035 0.000 1.152 55 T HN 1.301 nan 8.240 nan 0.000 0.532 56 T N -1.088 113.483 114.554 0.028 0.000 2.916 56 T HA 0.577 4.927 4.350 -0.001 0.000 0.292 56 T C -1.253 173.455 174.700 0.014 0.000 1.055 56 T CA -0.745 61.367 62.100 0.019 0.000 1.009 56 T CB 1.591 70.471 68.868 0.019 0.000 1.118 56 T HN -0.098 nan 8.240 nan 0.000 0.497 57 D N 1.435 121.836 120.400 0.002 0.000 2.493 57 D HA 0.146 4.785 4.640 -0.001 0.000 0.240 57 D C 0.841 177.136 176.300 -0.008 0.000 1.142 57 D CA 0.685 54.677 54.000 -0.014 0.000 0.872 57 D CB 0.202 40.989 40.800 -0.022 0.000 1.173 57 D HN 0.698 nan 8.370 nan 0.000 0.467 58 R N 0.704 121.185 120.500 -0.031 0.000 3.770 58 R HA -0.218 4.122 4.340 -0.001 0.000 0.305 58 R C 1.235 177.617 176.300 0.135 0.000 1.184 58 R CA 0.809 56.911 56.100 0.005 0.000 0.823 58 R CB -2.760 27.526 30.300 -0.023 0.000 1.285 58 R HN 0.670 nan 8.270 nan 0.000 0.499 59 c N -0.437 118.213 118.600 0.083 0.000 2.539 59 c HA 0.098 4.667 4.570 -0.001 0.000 0.268 59 c C 1.486 175.617 174.090 0.069 0.000 1.395 59 c CA 0.263 56.633 56.329 0.069 0.000 1.757 59 c CB -0.543 41.997 42.510 0.050 0.000 1.851 59 c HN 0.586 nan 8.230 nan 0.000 0.545 60 N N 0.926 119.685 118.700 0.099 0.000 2.321 60 N HA 0.089 4.829 4.740 -0.001 0.000 0.242 60 N C -0.366 175.124 175.510 -0.034 0.000 1.141 60 N CA -0.150 52.928 53.050 0.047 0.000 0.864 60 N CB -0.743 37.766 38.487 0.036 0.000 1.100 60 N HN 0.474 nan 8.380 nan 0.000 0.510 61 N N 0.000 118.622 118.700 -0.130 0.000 1.763 61 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 61 N CA 0.000 52.776 53.050 -0.456 0.000 0.885 61 N CB 0.000 38.102 38.487 -0.642 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667