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 3lkx_1_A DATA FIRST_RESID 25 DATA SEQUENCE VNNISGIEEV NMFTNQGTVI HFNNPKVQAS LXANTFTITG HAETKQLTEM DATA SEQUENCE LPSILNQLGA DSLTSL 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.063 176.094 -0.052 0.000 1.182 25 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 25 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 26 N N 2.614 121.277 118.700 -0.061 0.000 2.354 26 N HA 0.708 5.449 4.740 0.002 0.000 0.287 26 N C -0.495 174.998 175.510 -0.028 0.000 1.016 26 N CA -0.154 52.872 53.050 -0.041 0.000 0.871 26 N CB 1.790 40.252 38.487 -0.043 0.000 1.299 26 N HN 1.162 nan 8.380 nan 0.000 0.482 27 N N 0.742 119.434 118.700 -0.014 0.000 2.497 27 N HA 0.365 5.107 4.740 0.002 0.000 0.268 27 N C -0.676 174.838 175.510 0.006 0.000 1.171 27 N CA -0.052 52.996 53.050 -0.003 0.000 0.948 27 N CB 0.407 38.892 38.487 -0.002 0.000 1.069 27 N HN 0.638 nan 8.380 nan 0.000 0.460 28 I N 2.453 123.034 120.570 0.019 0.000 2.312 28 I HA 0.189 4.360 4.170 0.002 0.000 0.290 28 I C 0.393 176.523 176.117 0.021 0.000 1.008 28 I CA -0.668 60.649 61.300 0.028 0.000 1.226 28 I CB 1.179 39.213 38.000 0.057 0.000 1.371 28 I HN 0.546 nan 8.210 nan 0.000 0.468 29 S N 3.856 119.566 115.700 0.017 0.000 2.645 29 S HA 0.600 5.071 4.470 0.002 0.000 0.266 29 S C 1.094 175.703 174.600 0.014 0.000 1.258 29 S CA 0.127 58.335 58.200 0.013 0.000 0.990 29 S CB 1.506 64.713 63.200 0.011 0.000 0.967 29 S HN 1.136 nan 8.310 nan 0.000 0.556 30 G N -0.031 108.777 108.800 0.012 0.000 2.153 30 G HA2 -0.200 3.761 3.960 0.002 0.000 0.252 30 G HA3 -0.200 3.761 3.960 0.002 0.000 0.252 30 G C 0.012 174.919 174.900 0.011 0.000 0.994 30 G CA 0.053 45.161 45.100 0.013 0.000 0.698 30 G HN 0.693 nan 8.290 nan 0.000 0.521 31 I N 1.235 121.810 120.570 0.008 0.000 2.581 31 I HA 0.138 4.309 4.170 0.002 0.000 0.285 31 I C 1.306 177.426 176.117 0.005 0.000 1.129 31 I CA 0.089 61.389 61.300 0.001 0.000 1.397 31 I CB 0.744 38.738 38.000 -0.011 0.000 1.399 31 I HN 0.174 nan 8.210 nan 0.000 0.537 32 E N 5.436 125.640 120.200 0.008 0.000 2.127 32 E HA 0.022 4.373 4.350 0.002 0.000 0.191 32 E C 0.298 176.908 176.600 0.016 0.000 0.964 32 E CA 0.579 56.991 56.400 0.020 0.000 0.832 32 E CB 0.559 30.278 29.700 0.032 0.000 0.790 32 E HN 0.809 nan 8.360 nan 0.000 0.465 33 E N -0.890 119.309 120.200 -0.002 0.000 2.407 33 E HA 0.521 4.873 4.350 0.002 0.000 0.279 33 E C -1.211 175.351 176.600 -0.064 0.000 1.012 33 E CA -0.684 55.691 56.400 -0.042 0.000 0.800 33 E CB 1.845 31.564 29.700 0.032 0.000 1.276 33 E HN -0.214 nan 8.360 nan 0.000 0.452 34 V N 1.598 121.454 119.914 -0.097 0.000 2.735 34 V HA 0.533 4.654 4.120 0.002 0.000 0.310 34 V C -0.950 175.141 176.094 -0.005 0.000 1.061 34 V CA -0.893 61.346 62.300 -0.102 0.000 0.913 34 V CB 1.968 33.604 31.823 -0.311 0.000 1.005 34 V HN 0.673 nan 8.190 nan 0.000 0.428 35 N N 4.132 122.798 118.700 -0.057 0.000 2.352 35 N HA 0.571 5.312 4.740 0.002 0.000 0.291 35 N C -1.228 174.104 175.510 -0.297 0.000 1.040 35 N CA -0.413 52.520 53.050 -0.195 0.000 0.864 35 N CB 2.297 40.571 38.487 -0.355 0.000 1.440 35 N HN 0.585 nan 8.380 nan 0.000 0.483 36 M N 2.798 122.250 119.600 -0.246 0.000 2.044 36 M HA 0.415 4.896 4.480 0.002 0.000 0.333 36 M C -0.867 175.298 176.300 -0.224 0.000 1.004 36 M CA -0.605 54.614 55.300 -0.135 0.000 0.954 36 M CB 0.645 33.262 32.600 0.029 0.000 1.468 36 M HN 0.270 nan 8.290 nan 0.000 0.414 37 F N 0.776 120.751 119.950 0.043 0.000 2.399 37 F HA 0.441 4.970 4.527 0.003 0.000 0.342 37 F C 0.966 176.781 175.800 0.024 0.000 1.106 37 F CA -0.089 57.930 58.000 0.031 0.000 1.196 37 F CB 1.074 40.086 39.000 0.021 0.000 1.163 37 F HN 0.363 nan 8.300 nan 0.000 0.547 38 T N 1.249 115.917 114.554 0.190 0.000 2.924 38 T HA 0.186 4.537 4.350 0.002 0.000 0.291 38 T C 0.750 175.508 174.700 0.096 0.000 1.045 38 T CA -0.873 61.290 62.100 0.105 0.000 1.015 38 T CB 0.852 69.755 68.868 0.058 0.000 1.103 38 T HN 0.749 nan 8.240 nan 0.000 0.496 39 N N 0.534 119.272 118.700 0.064 0.000 2.434 39 N HA -0.036 4.706 4.740 0.002 0.000 0.196 39 N C 0.512 176.044 175.510 0.037 0.000 1.183 39 N CA -0.202 52.876 53.050 0.047 0.000 0.849 39 N CB 0.326 38.834 38.487 0.035 0.000 0.992 39 N HN 0.150 nan 8.380 nan 0.000 0.460 40 Q N 0.007 119.831 119.800 0.040 0.000 2.157 40 Q HA 0.253 4.594 4.340 0.002 0.000 0.229 40 Q C 0.781 176.801 176.000 0.032 0.000 0.827 40 Q CA 0.206 56.026 55.803 0.029 0.000 1.055 40 Q CB 0.515 29.265 28.738 0.021 0.000 1.157 40 Q HN 0.721 nan 8.270 nan 0.000 0.482 41 G N 0.605 109.432 108.800 0.046 0.000 2.198 41 G HA2 -0.231 3.730 3.960 0.002 0.000 0.257 41 G HA3 -0.231 3.730 3.960 0.002 0.000 0.257 41 G C 0.230 175.163 174.900 0.056 0.000 1.042 41 G CA 0.624 45.755 45.100 0.051 0.000 0.791 41 G HN 0.442 nan 8.290 nan 0.000 0.502 42 T N -1.053 113.539 114.554 0.064 0.000 2.906 42 T HA 0.672 5.023 4.350 0.002 0.000 0.295 42 T C -0.463 174.257 174.700 0.034 0.000 1.075 42 T CA -0.282 61.840 62.100 0.037 0.000 1.005 42 T CB 2.718 71.594 68.868 0.014 0.000 1.136 42 T HN 0.688 nan 8.240 nan 0.000 0.498 43 V N 3.080 122.977 119.914 -0.028 0.000 2.525 43 V HA 0.469 4.591 4.120 0.002 0.000 0.299 43 V C -0.442 175.585 176.094 -0.111 0.000 1.034 43 V CA -0.822 61.399 62.300 -0.133 0.000 0.863 43 V CB 1.573 33.277 31.823 -0.198 0.000 0.999 43 V HN 0.776 nan 8.190 nan 0.000 0.423 44 I N 4.615 125.118 120.570 -0.113 0.000 2.363 44 I HA 0.289 4.461 4.170 0.002 0.000 0.292 44 I C 0.026 176.084 176.117 -0.097 0.000 1.075 44 I CA 0.047 61.274 61.300 -0.121 0.000 1.333 44 I CB 0.089 38.050 38.000 -0.065 0.000 1.415 44 I HN 0.691 nan 8.210 nan 0.000 0.502 45 H N 6.992 125.895 119.070 -0.277 0.000 2.466 45 H HA 0.555 5.112 4.556 0.003 0.000 0.338 45 H C -1.484 173.684 175.328 -0.266 0.000 1.091 45 H CA -0.575 55.379 56.048 -0.156 0.000 1.207 45 H CB 0.892 30.583 29.762 -0.118 0.000 1.466 45 H HN 0.295 nan 8.280 nan 0.000 0.493 46 F N 3.215 122.795 119.950 -0.616 0.000 2.467 46 F HA 0.297 4.825 4.527 0.000 0.000 0.336 46 F C 0.442 175.917 175.800 -0.541 0.000 1.123 46 F CA -0.814 56.942 58.000 -0.407 0.000 0.964 46 F CB 1.258 40.119 39.000 -0.232 0.000 1.136 46 F HN 0.542 nan 8.300 nan 0.000 0.447 47 N N 2.293 120.927 118.700 -0.109 0.000 2.456 47 N HA 0.132 4.873 4.740 0.002 0.000 0.288 47 N C -0.541 174.991 175.510 0.036 0.000 1.059 47 N CA -0.265 52.775 53.050 -0.017 0.000 0.946 47 N CB 0.574 39.111 38.487 0.084 0.000 1.150 47 N HN 0.712 nan 8.380 nan 0.000 0.479 48 N N 1.399 120.116 118.700 0.027 0.000 2.718 48 N HA -0.176 4.565 4.740 0.002 0.000 0.268 48 N C -2.409 173.124 175.510 0.037 0.000 0.965 48 N CA 0.085 53.151 53.050 0.028 0.000 0.817 48 N CB -0.416 38.089 38.487 0.029 0.000 0.914 48 N HN 0.485 nan 8.380 nan 0.000 0.558 49 P HA 0.210 nan 4.420 nan 0.000 0.276 49 P C -0.278 177.021 177.300 -0.001 0.000 1.261 49 P CA -0.200 62.922 63.100 0.037 0.000 0.800 49 P CB 0.629 32.326 31.700 -0.005 0.000 1.066 50 K N 0.630 121.031 120.400 0.001 0.000 2.276 50 K HA 0.463 4.784 4.320 0.002 0.000 0.283 50 K C -0.426 176.156 176.600 -0.029 0.000 1.044 50 K CA -0.551 55.733 56.287 -0.006 0.000 0.944 50 K CB 0.059 32.562 32.500 0.005 0.000 1.012 50 K HN 0.369 nan 8.250 nan 0.000 0.472 51 V N 4.016 123.921 119.914 -0.015 0.000 2.444 51 V HA 0.334 4.456 4.120 0.002 0.000 0.294 51 V C -0.552 175.560 176.094 0.029 0.000 1.022 51 V CA -0.723 61.579 62.300 0.003 0.000 0.850 51 V CB 1.339 33.171 31.823 0.015 0.000 0.992 51 V HN 0.961 nan 8.190 nan 0.000 0.426 52 Q N 2.825 122.640 119.800 0.025 0.000 2.316 52 Q HA 0.822 5.163 4.340 0.002 0.000 0.264 52 Q C -0.352 175.628 176.000 -0.033 0.000 0.987 52 Q CA -0.266 55.536 55.803 -0.002 0.000 0.852 52 Q CB 2.429 31.156 28.738 -0.019 0.000 1.287 52 Q HN 0.930 nan 8.270 nan 0.000 0.448 53 A N 1.274 124.037 122.820 -0.095 0.000 2.386 53 A HA 0.931 5.252 4.320 0.002 0.000 0.308 53 A C -0.922 176.496 177.584 -0.277 0.000 1.128 53 A CA -0.293 51.562 52.037 -0.304 0.000 0.789 53 A CB 1.623 20.415 19.000 -0.346 0.000 1.325 53 A HN 0.753 nan 8.150 nan 0.000 0.437 54 S N -1.145 114.321 115.700 -0.391 0.000 2.571 54 S HA 0.862 5.333 4.470 0.002 0.000 0.284 54 S C -0.328 174.063 174.600 -0.348 0.000 1.128 54 S CA 0.060 58.098 58.200 -0.271 0.000 0.970 54 S CB 0.552 63.645 63.200 -0.179 0.000 1.039 54 S HN 2.351 nan 8.310 nan 0.000 0.485 58 N N 0.760 119.397 118.700 -0.105 0.000 2.727 58 N HA -0.124 4.617 4.740 0.002 0.000 0.249 58 N C -0.519 174.958 175.510 -0.056 0.000 1.048 58 N CA 1.720 54.737 53.050 -0.053 0.000 0.714 58 N CB -1.648 36.857 38.487 0.030 0.000 0.959 58 N HN 0.601 nan 8.380 nan 0.000 0.544 59 T N 0.650 115.049 114.554 -0.258 0.000 2.879 59 T HA 0.647 4.998 4.350 0.002 0.000 0.290 59 T C -0.465 173.976 174.700 -0.431 0.000 0.993 59 T CA -0.368 61.625 62.100 -0.177 0.000 0.975 59 T CB 0.997 69.791 68.868 -0.124 0.000 0.981 59 T HN 0.066 nan 8.240 nan 0.000 0.439 60 F N 1.192 121.119 119.950 -0.038 0.000 2.520 60 F HA 0.521 5.049 4.527 0.001 0.000 0.322 60 F C 0.668 176.428 175.800 -0.066 0.000 1.103 60 F CA -0.832 57.136 58.000 -0.054 0.000 0.926 60 F CB 2.163 41.123 39.000 -0.066 0.000 1.154 60 F HN 0.302 nan 8.300 nan 0.000 0.453 61 T N 5.107 119.708 114.554 0.079 0.000 2.756 61 T HA 0.538 4.890 4.350 0.002 0.000 0.290 61 T C -0.390 174.300 174.700 -0.016 0.000 0.985 61 T CA -0.419 61.691 62.100 0.017 0.000 0.955 61 T CB 0.308 69.172 68.868 -0.006 0.000 0.930 61 T HN 0.180 nan 8.240 nan 0.000 0.451 62 I N 3.674 124.192 120.570 -0.087 0.000 2.354 62 I HA 0.456 4.628 4.170 0.002 0.000 0.292 62 I C 0.549 176.577 176.117 -0.149 0.000 0.989 62 I CA -0.665 60.508 61.300 -0.212 0.000 1.188 62 I CB 1.125 38.811 38.000 -0.523 0.000 1.342 62 I HN 0.559 nan 8.210 nan 0.000 0.457 63 T N 3.431 117.936 114.554 -0.081 0.000 2.928 63 T HA 0.840 5.191 4.350 0.002 0.000 0.296 63 T C -0.406 174.343 174.700 0.082 0.000 1.000 63 T CA -0.250 61.861 62.100 0.019 0.000 0.989 63 T CB 1.498 70.379 68.868 0.021 0.000 1.005 63 T HN 1.193 nan 8.240 nan 0.000 0.442 64 G N 2.464 111.375 108.800 0.184 0.000 2.336 64 G HA2 0.226 4.187 3.960 0.002 0.000 0.300 64 G HA3 0.226 4.187 3.960 0.002 0.000 0.300 64 G C -1.420 173.631 174.900 0.252 0.000 1.375 64 G CA -0.998 44.230 45.100 0.214 0.000 0.885 64 G HN 1.039 nan 8.290 nan 0.000 0.599 65 H N 0.482 119.597 119.070 0.075 0.000 3.004 65 H HA 0.501 5.058 4.556 0.001 0.000 0.316 65 H C 0.275 175.471 175.328 -0.221 0.000 1.014 65 H CA 0.997 57.024 56.048 -0.035 0.000 1.454 65 H CB 1.004 30.746 29.762 -0.033 0.000 1.472 65 H HN 0.864 nan 8.280 nan 0.000 0.571 66 A N 5.581 127.870 122.820 -0.886 0.000 2.304 66 A HA 0.367 4.689 4.320 0.002 0.000 0.323 66 A C -0.428 176.715 177.584 -0.734 0.000 1.195 66 A CA -0.823 50.597 52.037 -1.027 0.000 0.826 66 A CB 0.659 19.013 19.000 -1.077 0.000 1.184 66 A HN 0.849 nan 8.150 nan 0.000 0.496 67 E N 0.921 120.881 120.200 -0.399 0.000 2.199 67 E HA 0.526 4.878 4.350 0.002 0.000 0.269 67 E C -0.664 175.844 176.600 -0.153 0.000 0.899 67 E CA -0.762 55.540 56.400 -0.162 0.000 0.772 67 E CB 1.655 31.370 29.700 0.025 0.000 1.155 67 E HN 0.456 nan 8.360 nan 0.000 0.408 68 T N 1.762 116.247 114.554 -0.115 0.000 2.743 68 T HA 0.306 4.657 4.350 0.002 0.000 0.292 68 T C -0.564 174.103 174.700 -0.055 0.000 0.972 68 T CA -0.773 61.274 62.100 -0.089 0.000 0.967 68 T CB 0.425 69.242 68.868 -0.084 0.000 0.926 68 T HN 0.405 nan 8.240 nan 0.000 0.459 69 K N 3.495 123.864 120.400 -0.052 0.000 2.208 69 K HA 0.380 4.701 4.320 0.002 0.000 0.247 69 K C 0.003 176.586 176.600 -0.028 0.000 0.953 69 K CA -1.163 55.096 56.287 -0.047 0.000 0.837 69 K CB 1.321 33.776 32.500 -0.076 0.000 1.131 69 K HN 0.542 nan 8.250 nan 0.000 0.431 70 Q N 2.219 122.008 119.800 -0.018 0.000 2.311 70 Q HA -0.017 4.325 4.340 0.002 0.000 0.272 70 Q C 1.169 177.175 176.000 0.010 0.000 1.012 70 Q CA 0.229 56.031 55.803 -0.001 0.000 0.891 70 Q CB 0.832 29.569 28.738 -0.002 0.000 1.201 70 Q HN 0.642 nan 8.270 nan 0.000 0.391 71 L N 2.658 123.905 121.223 0.039 0.000 2.051 71 L HA -0.298 4.043 4.340 0.002 0.000 0.214 71 L C 2.052 178.950 176.870 0.046 0.000 1.076 71 L CA 2.354 57.238 54.840 0.074 0.000 0.758 71 L CB -0.446 41.675 42.059 0.103 0.000 0.890 71 L HN 0.853 nan 8.230 nan 0.000 0.433 72 T N -3.953 110.617 114.554 0.027 0.000 2.849 72 T HA -0.231 4.120 4.350 0.002 0.000 0.270 72 T C 1.462 176.165 174.700 0.005 0.000 1.066 72 T CA 1.400 63.509 62.100 0.015 0.000 1.130 72 T CB -0.392 68.482 68.868 0.009 0.000 0.864 72 T HN 0.473 nan 8.240 nan 0.000 0.481 73 E N 0.715 120.913 120.200 -0.003 0.000 2.274 73 E HA 0.074 4.425 4.350 0.002 0.000 0.194 73 E C 1.831 178.417 176.600 -0.024 0.000 0.996 73 E CA 0.848 57.237 56.400 -0.019 0.000 0.840 73 E CB -0.181 29.499 29.700 -0.033 0.000 0.772 73 E HN 0.618 nan 8.360 nan 0.000 0.491 74 M N 0.370 119.963 119.600 -0.012 0.000 2.371 74 M HA 0.164 4.645 4.480 0.002 0.000 0.246 74 M C 0.249 176.558 176.300 0.015 0.000 1.103 74 M CA 0.057 55.351 55.300 -0.010 0.000 1.010 74 M CB 0.502 33.104 32.600 0.004 0.000 1.457 74 M HN -0.030 nan 8.290 nan 0.000 0.486 75 L N 1.953 123.185 121.223 0.016 0.000 2.395 75 L HA 0.189 4.530 4.340 0.002 0.000 0.269 75 L C -0.824 176.051 176.870 0.008 0.000 1.133 75 L CA -1.285 53.565 54.840 0.017 0.000 0.812 75 L CB 0.293 42.361 42.059 0.014 0.000 1.125 75 L HN 0.009 nan 8.230 nan 0.000 0.452 76 P HA -0.023 nan 4.420 nan 0.000 0.226 76 P C 1.316 178.625 177.300 0.016 0.000 1.161 76 P CA 0.518 63.624 63.100 0.010 0.000 0.804 76 P CB 0.271 31.974 31.700 0.005 0.000 0.829 77 S N 0.469 116.181 115.700 0.019 0.000 2.400 77 S HA -0.168 4.304 4.470 0.002 0.000 0.232 77 S C 1.894 176.519 174.600 0.042 0.000 1.025 77 S CA 0.836 59.051 58.200 0.026 0.000 0.993 77 S CB -1.353 61.861 63.200 0.024 0.000 0.808 77 S HN -0.003 nan 8.310 nan 0.000 0.478 78 I N 1.909 122.514 120.570 0.058 0.000 2.700 78 I HA 0.035 4.207 4.170 0.002 0.000 0.261 78 I C 1.883 178.041 176.117 0.067 0.000 1.219 78 I CA 0.207 61.570 61.300 0.106 0.000 1.463 78 I CB -0.630 37.470 38.000 0.166 0.000 1.092 78 I HN 0.296 nan 8.210 nan 0.000 0.452 79 L N -0.072 121.165 121.223 0.023 0.000 2.131 79 L HA -0.230 4.111 4.340 0.002 0.000 0.210 79 L C 2.085 178.941 176.870 -0.023 0.000 1.092 79 L CA 1.174 56.004 54.840 -0.017 0.000 0.759 79 L CB -0.796 41.255 42.059 -0.014 0.000 0.903 79 L HN 0.273 nan 8.230 nan 0.000 0.435 80 N N 0.140 118.841 118.700 0.002 0.000 2.513 80 N HA -0.187 4.554 4.740 0.002 0.000 0.187 80 N C 1.427 176.938 175.510 0.002 0.000 1.056 80 N CA 1.111 54.163 53.050 0.003 0.000 0.907 80 N CB 0.117 38.614 38.487 0.017 0.000 0.954 80 N HN 0.451 nan 8.380 nan 0.000 0.445 81 Q N -0.982 118.822 119.800 0.006 0.000 2.194 81 Q HA 0.255 4.596 4.340 0.002 0.000 0.214 81 Q C -0.334 175.590 176.000 -0.127 0.000 0.838 81 Q CA -0.090 55.724 55.803 0.019 0.000 0.972 81 Q CB 1.135 29.974 28.738 0.167 0.000 1.131 81 Q HN 0.279 nan 8.270 nan 0.000 0.498 82 L N -0.278 120.833 121.223 -0.187 0.000 2.322 82 L HA 0.606 4.947 4.340 0.002 0.000 0.269 82 L C 0.518 177.277 176.870 -0.185 0.000 1.012 82 L CA -0.979 53.673 54.840 -0.314 0.000 0.815 82 L CB 1.493 43.359 42.059 -0.321 0.000 1.295 82 L HN 0.020 nan 8.230 nan 0.000 0.438 83 G N -0.407 108.282 108.800 -0.186 0.000 2.522 83 G HA2 0.430 4.392 3.960 0.002 0.000 0.304 83 G HA3 0.430 4.392 3.960 0.002 0.000 0.304 83 G C 0.700 175.543 174.900 -0.096 0.000 1.210 83 G CA 0.160 45.192 45.100 -0.112 0.000 0.960 83 G HN 0.792 nan 8.290 nan 0.000 0.497 84 A N -0.286 122.496 122.820 -0.065 0.000 2.067 84 A HA -0.017 4.304 4.320 0.002 0.000 0.219 84 A C 1.780 179.334 177.584 -0.049 0.000 1.158 84 A CA 2.066 54.072 52.037 -0.050 0.000 0.661 84 A CB -0.199 18.779 19.000 -0.036 0.000 0.801 84 A HN 0.628 nan 8.150 nan 0.000 0.452 85 D N -1.269 119.100 120.400 -0.053 0.000 2.360 85 D HA 0.053 4.694 4.640 0.002 0.000 0.210 85 D C 1.425 177.694 176.300 -0.053 0.000 1.047 85 D CA 0.863 54.837 54.000 -0.043 0.000 0.854 85 D CB -0.563 40.217 40.800 -0.034 0.000 0.936 85 D HN 0.249 nan 8.370 nan 0.000 0.514 86 S N 0.492 116.141 115.700 -0.085 0.000 2.399 86 S HA -0.025 4.447 4.470 0.002 0.000 0.231 86 S C 1.970 176.528 174.600 -0.071 0.000 1.022 86 S CA 0.695 58.828 58.200 -0.112 0.000 0.983 86 S CB -0.096 62.970 63.200 -0.224 0.000 0.803 86 S HN 0.285 nan 8.310 nan 0.000 0.480 87 L N 0.962 122.151 121.223 -0.056 0.000 2.253 87 L HA 0.018 4.359 4.340 0.002 0.000 0.205 87 L C 2.873 179.732 176.870 -0.018 0.000 1.078 87 L CA 1.228 56.049 54.840 -0.031 0.000 0.805 87 L CB -1.009 41.032 42.059 -0.030 0.000 0.963 87 L HN 0.381 nan 8.230 nan 0.000 0.459 88 T N -2.957 111.584 114.554 -0.021 0.000 2.833 88 T HA -0.117 4.234 4.350 0.002 0.000 0.269 88 T C 2.065 176.760 174.700 -0.009 0.000 1.054 88 T CA 1.495 63.587 62.100 -0.014 0.000 1.135 88 T CB -0.465 68.394 68.868 -0.015 0.000 0.869 88 T HN 0.377 nan 8.240 nan 0.000 0.466 89 S N 2.300 117.994 115.700 -0.010 0.000 2.325 89 S HA 0.501 4.972 4.470 0.002 0.000 0.213 89 S C 1.483 176.086 174.600 0.005 0.000 1.031 89 S CA 1.307 59.505 58.200 -0.003 0.000 0.984 89 S CB -1.220 61.978 63.200 -0.003 0.000 0.939 89 S HN 0.971 nan 8.310 nan 0.000 0.438 90 L N 0.000 121.228 121.223 0.008 0.000 2.949 90 L HA 0.000 4.341 4.340 0.002 0.000 0.249 90 L CA 0.000 54.852 54.840 0.020 0.000 0.813 90 L CB 0.000 42.082 42.059 0.038 0.000 0.961 90 L HN 0.000 nan 8.230 nan 0.000 0.502