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 3aqd_1_K DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.698 174.600 0.163 0.000 1.055 7 S CA 0.000 58.271 58.200 0.118 0.000 1.107 7 S CB 0.000 63.255 63.200 0.091 0.000 0.593 8 D N 1.393 121.892 120.400 0.165 0.000 2.294 8 D HA 0.685 5.323 4.640 -0.003 0.000 0.250 8 D C -0.334 176.130 176.300 0.274 0.000 1.058 8 D CA -0.110 53.969 54.000 0.131 0.000 0.950 8 D CB 0.888 41.689 40.800 0.003 0.000 1.158 8 D HN 0.236 nan 8.370 nan 0.000 0.453 9 F N -0.153 119.856 119.950 0.099 0.000 2.613 9 F HA 0.634 5.160 4.527 -0.002 0.000 0.314 9 F C -1.101 174.695 175.800 -0.006 0.000 1.075 9 F CA -1.247 56.769 58.000 0.028 0.000 0.945 9 F CB 0.783 39.779 39.000 -0.006 0.000 1.310 9 F HN 0.077 nan 8.300 nan 0.000 0.467 10 V N 0.262 120.294 119.914 0.196 0.000 2.680 10 V HA 0.852 4.970 4.120 -0.003 0.000 0.309 10 V C -1.265 174.940 176.094 0.186 0.000 1.052 10 V CA -0.997 61.359 62.300 0.093 0.000 0.908 10 V CB 1.244 33.057 31.823 -0.016 0.000 1.001 10 V HN 0.863 nan 8.190 nan 0.000 0.431 11 V N 5.727 125.723 119.914 0.136 0.000 2.394 11 V HA 0.553 4.671 4.120 -0.003 0.000 0.282 11 V C -0.102 176.008 176.094 0.027 0.000 1.031 11 V CA -0.229 62.134 62.300 0.105 0.000 0.881 11 V CB 1.235 33.135 31.823 0.128 0.000 0.982 11 V HN 0.813 nan 8.190 nan 0.000 0.451 12 I N 5.098 125.684 120.570 0.027 0.000 2.439 12 I HA 0.469 4.636 4.170 -0.003 0.000 0.285 12 I C -0.238 175.906 176.117 0.045 0.000 1.021 12 I CA -0.500 60.811 61.300 0.019 0.000 1.091 12 I CB 1.722 39.723 38.000 0.002 0.000 1.242 12 I HN 0.485 nan 8.210 nan 0.000 0.439 13 K N 5.407 125.859 120.400 0.086 0.000 2.235 13 K HA 0.738 5.056 4.320 -0.003 0.000 0.266 13 K C -0.535 176.116 176.600 0.085 0.000 0.980 13 K CA -0.517 55.828 56.287 0.098 0.000 0.849 13 K CB 1.701 34.294 32.500 0.155 0.000 1.098 13 K HN 0.722 nan 8.250 nan 0.000 0.445 14 A N 5.214 128.063 122.820 0.049 0.000 2.362 14 A HA 0.257 4.575 4.320 -0.003 0.000 0.276 14 A C 0.573 178.177 177.584 0.033 0.000 1.153 14 A CA -0.377 51.681 52.037 0.035 0.000 0.813 14 A CB 0.078 19.087 19.000 0.016 0.000 1.081 14 A HN 0.927 nan 8.150 nan 0.000 0.507 15 L N 1.436 122.680 121.223 0.035 0.000 2.585 15 L HA 0.183 4.521 4.340 -0.003 0.000 0.226 15 L C 1.019 177.896 176.870 0.012 0.000 1.113 15 L CA 0.354 55.208 54.840 0.023 0.000 0.876 15 L CB -0.253 41.824 42.059 0.030 0.000 1.072 15 L HN 0.949 nan 8.230 nan 0.000 0.468 16 E N -2.089 118.118 120.200 0.011 0.000 2.459 16 E HA 0.308 4.656 4.350 -0.003 0.000 0.275 16 E C -1.336 175.265 176.600 0.002 0.000 0.987 16 E CA -0.990 55.413 56.400 0.005 0.000 0.828 16 E CB 1.169 30.872 29.700 0.005 0.000 1.428 16 E HN -0.220 nan 8.360 nan 0.000 0.457 17 D N -0.437 119.963 120.400 -0.001 0.000 2.344 17 D HA 0.323 4.961 4.640 -0.003 0.000 0.244 17 D C 0.632 176.929 176.300 -0.005 0.000 1.134 17 D CA 1.189 55.187 54.000 -0.004 0.000 0.930 17 D CB 1.082 41.879 40.800 -0.005 0.000 1.175 17 D HN 0.821 nan 8.370 nan 0.000 0.437 18 G N 0.167 108.961 108.800 -0.009 0.000 2.246 18 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.273 18 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.273 18 G C 0.205 175.098 174.900 -0.013 0.000 1.055 18 G CA 0.059 45.152 45.100 -0.013 0.000 0.851 18 G HN 0.387 nan 8.290 nan 0.000 0.500 19 V N 0.206 120.113 119.914 -0.012 0.000 2.686 19 V HA 0.396 4.514 4.120 -0.003 0.000 0.295 19 V C 0.568 176.648 176.094 -0.023 0.000 1.055 19 V CA -0.470 61.823 62.300 -0.011 0.000 1.050 19 V CB 1.638 33.459 31.823 -0.003 0.000 0.984 19 V HN 0.429 nan 8.190 nan 0.000 0.482 20 N N 3.002 121.687 118.700 -0.025 0.000 2.443 20 N HA 0.417 5.155 4.740 -0.003 0.000 0.269 20 N C -1.043 174.441 175.510 -0.042 0.000 0.985 20 N CA -0.280 52.746 53.050 -0.040 0.000 0.921 20 N CB 1.800 40.266 38.487 -0.035 0.000 1.195 20 N HN 0.364 nan 8.380 nan 0.000 0.492 21 V N 5.293 125.169 119.914 -0.064 0.000 2.294 21 V HA 0.429 4.547 4.120 -0.003 0.000 0.272 21 V C 0.221 176.265 176.094 -0.082 0.000 1.027 21 V CA -0.578 61.685 62.300 -0.061 0.000 0.823 21 V CB 0.186 31.971 31.823 -0.062 0.000 1.030 21 V HN 0.500 nan 8.190 nan 0.000 0.457 22 I N 4.115 124.657 120.570 -0.047 0.000 2.321 22 I HA 0.549 4.717 4.170 -0.003 0.000 0.291 22 I C 0.998 177.129 176.117 0.023 0.000 0.998 22 I CA -0.156 61.124 61.300 -0.034 0.000 1.227 22 I CB 1.492 39.486 38.000 -0.008 0.000 1.368 22 I HN 0.622 nan 8.210 nan 0.000 0.466 23 G N 6.777 115.610 108.800 0.056 0.000 2.338 23 G HA2 0.605 4.563 3.960 -0.003 0.000 0.298 23 G HA3 0.605 4.563 3.960 -0.003 0.000 0.298 23 G C -0.903 174.208 174.900 0.352 0.000 1.140 23 G CA -0.306 44.911 45.100 0.196 0.000 0.860 23 G HN 0.254 nan 8.290 nan 0.000 0.470 24 L N 1.571 122.969 121.223 0.292 0.000 2.346 24 L HA 0.545 4.883 4.340 -0.003 0.000 0.274 24 L C 1.136 178.075 176.870 0.115 0.000 1.007 24 L CA -0.687 54.285 54.840 0.221 0.000 0.818 24 L CB 1.897 44.040 42.059 0.140 0.000 1.284 24 L HN 0.747 nan 8.230 nan 0.000 0.424 31 R N 0.507 121.043 120.500 0.061 0.000 2.602 31 R HA 0.780 5.118 4.340 -0.003 0.000 0.237 31 R C 0.597 176.961 176.300 0.106 0.000 1.219 31 R CA -0.804 55.338 56.100 0.071 0.000 1.121 31 R CB -0.340 29.997 30.300 0.062 0.000 1.408 31 R HN 0.399 nan 8.270 nan 0.000 0.559 32 F N 2.041 122.044 119.950 0.088 0.000 2.651 32 F HA 0.075 4.600 4.527 -0.003 0.000 0.367 32 F C 1.476 177.342 175.800 0.111 0.000 1.225 32 F CA 0.403 58.455 58.000 0.087 0.000 1.310 32 F CB -2.045 36.981 39.000 0.042 0.000 1.724 32 F HN 0.935 nan 8.300 nan 0.000 0.662 33 H N -0.373 118.739 119.070 0.070 0.000 2.290 33 H HA -0.071 4.483 4.556 -0.003 0.000 0.298 33 H C 0.632 176.049 175.328 0.149 0.000 1.087 33 H CA 2.529 58.634 56.048 0.095 0.000 1.291 33 H CB -0.157 29.664 29.762 0.098 0.000 1.369 33 H HN 0.583 nan 8.280 nan 0.000 0.492 34 H N 0.247 118.974 119.070 -0.571 0.000 3.078 34 H HA 0.385 4.938 4.556 -0.004 0.000 0.319 34 H C -1.216 173.983 175.328 -0.215 0.000 0.995 34 H CA -0.485 55.255 56.048 -0.513 0.000 1.417 34 H CB 1.324 30.609 29.762 -0.796 0.000 1.598 34 H HN 0.374 nan 8.280 nan 0.000 0.515 35 S N 3.758 119.218 115.700 -0.401 0.000 2.617 35 S HA 0.554 5.022 4.470 -0.003 0.000 0.283 35 S C -0.578 173.728 174.600 -0.489 0.000 1.189 35 S CA -0.559 57.439 58.200 -0.337 0.000 1.036 35 S CB 1.127 64.223 63.200 -0.173 0.000 1.014 35 S HN 0.710 nan 8.310 nan 0.000 0.522 36 E N 1.010 121.021 120.200 -0.315 0.000 2.317 36 E HA 0.480 4.828 4.350 -0.003 0.000 0.270 36 E C -0.651 175.868 176.600 -0.135 0.000 0.899 36 E CA -0.317 55.932 56.400 -0.253 0.000 0.814 36 E CB 1.103 30.652 29.700 -0.251 0.000 1.296 36 E HN 0.755 nan 8.360 nan 0.000 0.404 37 K N 3.413 123.753 120.400 -0.100 0.000 2.218 37 K HA 0.653 4.971 4.320 -0.003 0.000 0.276 37 K C -0.595 175.977 176.600 -0.047 0.000 1.022 37 K CA -0.159 56.090 56.287 -0.063 0.000 0.946 37 K CB 0.594 33.063 32.500 -0.051 0.000 1.000 37 K HN 0.514 nan 8.250 nan 0.000 0.468 38 L N 2.201 123.403 121.223 -0.034 0.000 2.386 38 L HA 0.422 4.760 4.340 -0.003 0.000 0.271 38 L C -0.958 175.904 176.870 -0.014 0.000 0.993 38 L CA -1.159 53.668 54.840 -0.022 0.000 0.819 38 L CB 2.534 44.583 42.059 -0.017 0.000 1.294 38 L HN 0.773 nan 8.230 nan 0.000 0.414 39 D N 1.965 122.359 120.400 -0.011 0.000 2.268 39 D HA 0.183 4.821 4.640 -0.003 0.000 0.249 39 D C -0.251 176.047 176.300 -0.002 0.000 1.008 39 D CA -0.550 53.446 54.000 -0.007 0.000 0.939 39 D CB 1.695 42.490 40.800 -0.009 0.000 1.170 39 D HN 0.220 nan 8.370 nan 0.000 0.468 40 K N 0.393 120.792 120.400 -0.001 0.000 2.441 40 K HA 0.065 4.383 4.320 -0.003 0.000 0.273 40 K C 0.867 177.468 176.600 0.002 0.000 1.090 40 K CA 1.102 57.390 56.287 0.001 0.000 1.158 40 K CB -0.271 32.229 32.500 -0.001 0.000 0.847 40 K HN 0.705 nan 8.250 nan 0.000 0.483 41 G N 3.061 111.865 108.800 0.006 0.000 2.213 41 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.236 41 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.236 41 G C -0.083 174.822 174.900 0.009 0.000 0.991 41 G CA 0.011 45.115 45.100 0.006 0.000 0.629 41 G HN 0.651 nan 8.290 nan 0.000 0.517 42 E N -0.231 119.973 120.200 0.007 0.000 2.373 42 E HA 0.525 4.873 4.350 -0.003 0.000 0.263 42 E C -0.216 176.391 176.600 0.012 0.000 1.073 42 E CA -0.245 56.158 56.400 0.005 0.000 0.894 42 E CB 1.843 31.542 29.700 -0.002 0.000 1.008 42 E HN 0.126 nan 8.360 nan 0.000 0.420 43 V N 3.436 123.355 119.914 0.009 0.000 2.540 43 V HA 0.297 4.415 4.120 -0.003 0.000 0.302 43 V C -0.932 175.162 176.094 -0.000 0.000 1.035 43 V CA -0.795 61.514 62.300 0.015 0.000 0.873 43 V CB 1.611 33.447 31.823 0.022 0.000 0.992 43 V HN 0.418 nan 8.190 nan 0.000 0.428 44 L N 6.277 127.500 121.223 0.000 0.000 2.322 44 L HA 0.643 4.981 4.340 -0.003 0.000 0.281 44 L C -0.624 176.239 176.870 -0.011 0.000 1.014 44 L CA -0.154 54.678 54.840 -0.013 0.000 0.815 44 L CB 1.586 43.633 42.059 -0.018 0.000 1.247 44 L HN 0.457 nan 8.230 nan 0.000 0.421 45 I N 5.125 125.674 120.570 -0.036 0.000 2.337 45 I HA 0.500 4.668 4.170 -0.003 0.000 0.285 45 I C 0.116 176.204 176.117 -0.048 0.000 1.041 45 I CA -0.534 60.736 61.300 -0.050 0.000 1.199 45 I CB 0.665 38.563 38.000 -0.170 0.000 1.370 45 I HN 0.677 nan 8.210 nan 0.000 0.470 46 A N 6.523 129.338 122.820 -0.008 0.000 2.276 46 A HA 0.563 4.881 4.320 -0.003 0.000 0.316 46 A C -0.157 177.403 177.584 -0.039 0.000 1.229 46 A CA -0.510 51.494 52.037 -0.055 0.000 0.851 46 A CB 1.323 20.257 19.000 -0.110 0.000 1.165 46 A HN 0.756 nan 8.150 nan 0.000 0.513 47 Q N 1.499 121.277 119.800 -0.038 0.000 2.266 47 Q HA 0.556 4.894 4.340 -0.003 0.000 0.261 47 Q C -1.544 174.425 176.000 -0.052 0.000 0.985 47 Q CA -0.603 55.221 55.803 0.035 0.000 0.873 47 Q CB 1.013 29.803 28.738 0.086 0.000 1.306 47 Q HN 0.622 nan 8.270 nan 0.000 0.447 48 F N 1.726 121.729 119.950 0.089 0.000 2.467 48 F HA 0.139 4.665 4.527 -0.003 0.000 0.362 48 F C 1.139 176.980 175.800 0.069 0.000 1.090 48 F CA 0.109 58.151 58.000 0.071 0.000 1.202 48 F CB 1.097 40.127 39.000 0.050 0.000 1.113 48 F HN 0.484 nan 8.300 nan 0.000 0.541 49 T N -0.621 114.083 114.554 0.250 0.000 2.880 49 T HA 0.268 4.616 4.350 -0.003 0.000 0.279 49 T C 1.136 175.954 174.700 0.197 0.000 0.990 49 T CA -0.224 61.992 62.100 0.193 0.000 0.938 49 T CB 1.118 70.080 68.868 0.157 0.000 1.206 49 T HN 0.701 nan 8.240 nan 0.000 0.573 50 E N -0.138 120.165 120.200 0.171 0.000 2.072 50 E HA -0.192 4.156 4.350 -0.003 0.000 0.190 50 E C 1.780 178.417 176.600 0.061 0.000 0.982 50 E CA 1.178 57.634 56.400 0.094 0.000 0.803 50 E CB -0.762 28.964 29.700 0.044 0.000 0.755 50 E HN 0.804 nan 8.360 nan 0.000 0.453 51 H N 0.621 119.690 119.070 -0.003 0.000 2.426 51 H HA 0.000 4.554 4.556 -0.003 0.000 0.298 51 H C 0.207 175.474 175.328 -0.101 0.000 1.107 51 H CA 1.661 57.666 56.048 -0.072 0.000 1.298 51 H CB -0.055 29.669 29.762 -0.063 0.000 1.377 51 H HN 0.062 nan 8.280 nan 0.000 0.519 52 T N -0.034 114.616 114.554 0.161 0.000 2.874 52 T HA 0.165 4.513 4.350 -0.003 0.000 0.321 52 T C 1.004 175.866 174.700 0.269 0.000 1.075 52 T CA -0.015 62.201 62.100 0.193 0.000 0.966 52 T CB 1.134 70.148 68.868 0.244 0.000 1.001 52 T HN 0.391 nan 8.240 nan 0.000 0.476 53 S N 2.497 118.304 115.700 0.178 0.000 2.388 53 S HA 0.381 4.849 4.470 -0.003 0.000 0.223 53 S C 0.994 175.737 174.600 0.238 0.000 1.034 53 S CA -0.026 58.260 58.200 0.143 0.000 0.963 53 S CB 0.173 63.406 63.200 0.056 0.000 0.827 53 S HN 0.749 nan 8.310 nan 0.000 0.481 54 A N 0.311 123.295 122.820 0.273 0.000 2.469 54 A HA 0.821 5.139 4.320 -0.003 0.000 0.299 54 A C -1.157 176.584 177.584 0.261 0.000 1.098 54 A CA -0.889 51.330 52.037 0.303 0.000 0.737 54 A CB 1.133 20.229 19.000 0.161 0.000 1.312 54 A HN 0.394 nan 8.150 nan 0.000 0.414 55 I N 1.129 121.829 120.570 0.217 0.000 2.478 55 I HA 0.372 4.540 4.170 -0.003 0.000 0.287 55 I C -0.194 175.964 176.117 0.069 0.000 1.042 55 I CA -0.354 60.993 61.300 0.079 0.000 1.067 55 I CB 2.101 40.062 38.000 -0.065 0.000 1.233 55 I HN 0.666 nan 8.210 nan 0.000 0.431 56 K N 5.702 126.130 120.400 0.046 0.000 2.182 56 K HA 0.714 5.032 4.320 -0.003 0.000 0.262 56 K C -1.445 175.162 176.600 0.012 0.000 0.957 56 K CA -0.545 55.763 56.287 0.035 0.000 0.842 56 K CB 1.872 34.393 32.500 0.035 0.000 1.099 56 K HN 0.380 nan 8.250 nan 0.000 0.438 57 V N 4.864 124.785 119.914 0.012 0.000 2.378 57 V HA 0.395 4.513 4.120 -0.003 0.000 0.288 57 V C -0.371 175.727 176.094 0.006 0.000 1.016 57 V CA -0.813 61.488 62.300 0.003 0.000 0.840 57 V CB 1.271 33.096 31.823 0.003 0.000 0.994 57 V HN 0.729 nan 8.190 nan 0.000 0.431 58 R N 3.153 123.653 120.500 0.001 0.000 2.343 58 R HA 0.722 5.060 4.340 -0.003 0.000 0.320 58 R C 0.160 176.461 176.300 0.002 0.000 0.956 58 R CA 0.459 56.560 56.100 0.002 0.000 0.836 58 R CB 1.532 31.831 30.300 -0.001 0.000 1.151 58 R HN 1.093 nan 8.270 nan 0.000 0.450 59 G N 2.441 111.245 108.800 0.007 0.000 2.355 59 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.619 59 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.619 59 G C -1.564 173.346 174.900 0.017 0.000 1.337 59 G CA -1.011 44.094 45.100 0.009 0.000 0.993 59 G HN 0.506 nan 8.290 nan 0.000 0.599 60 K N 0.346 120.757 120.400 0.019 0.000 2.310 60 K HA 0.631 4.949 4.320 -0.003 0.000 0.290 60 K C 0.234 176.859 176.600 0.041 0.000 1.077 60 K CA 0.450 56.754 56.287 0.029 0.000 0.922 60 K CB 0.244 32.758 32.500 0.024 0.000 1.057 60 K HN 1.291 nan 8.250 nan 0.000 0.479 61 A N 3.931 126.786 122.820 0.058 0.000 2.587 61 A HA 0.363 4.681 4.320 -0.003 0.000 0.293 61 A C -2.150 175.521 177.584 0.144 0.000 1.087 61 A CA -0.715 51.372 52.037 0.083 0.000 0.692 61 A CB 0.861 19.892 19.000 0.051 0.000 1.291 61 A HN 0.677 nan 8.150 nan 0.000 0.407 62 Y N 1.398 121.704 120.300 0.009 0.000 2.331 62 Y HA 0.716 5.264 4.550 -0.003 0.000 0.338 62 Y C -0.754 175.157 175.900 0.017 0.000 0.976 62 Y CA -0.884 57.224 58.100 0.013 0.000 1.137 62 Y CB 0.835 39.302 38.460 0.013 0.000 1.172 62 Y HN 0.515 nan 8.280 nan 0.000 0.478 63 I N 6.156 126.523 120.570 -0.338 0.000 2.465 63 I HA 0.369 4.537 4.170 -0.003 0.000 0.291 63 I C -0.996 174.893 176.117 -0.379 0.000 1.014 63 I CA -0.811 60.336 61.300 -0.255 0.000 1.093 63 I CB 2.027 39.956 38.000 -0.119 0.000 1.267 63 I HN 0.482 nan 8.210 nan 0.000 0.431 64 Q N 4.794 124.445 119.800 -0.249 0.000 2.331 64 Q HA 0.589 4.927 4.340 -0.003 0.000 0.267 64 Q C -0.662 175.261 176.000 -0.130 0.000 1.006 64 Q CA -0.773 54.911 55.803 -0.197 0.000 0.818 64 Q CB 2.700 31.365 28.738 -0.123 0.000 1.276 64 Q HN 0.774 nan 8.270 nan 0.000 0.450 65 T N -2.230 112.237 114.554 -0.145 0.000 2.864 65 T HA 0.361 4.709 4.350 -0.003 0.000 0.289 65 T C 0.656 175.217 174.700 -0.231 0.000 1.082 65 T CA -0.978 61.002 62.100 -0.200 0.000 1.009 65 T CB 1.646 70.407 68.868 -0.179 0.000 1.234 65 T HN 0.683 nan 8.240 nan 0.000 0.526 66 R N -0.373 119.917 120.500 -0.350 0.000 2.185 66 R HA -0.185 4.153 4.340 -0.003 0.000 0.247 66 R C 1.083 177.304 176.300 -0.132 0.000 1.159 66 R CA 1.726 57.650 56.100 -0.293 0.000 0.988 66 R CB -0.455 29.627 30.300 -0.363 0.000 0.871 66 R HN 0.684 nan 8.270 nan 0.000 0.458 67 H N -0.976 118.051 119.070 -0.070 0.000 2.526 67 H HA 0.325 4.880 4.556 -0.002 0.000 0.274 67 H C 0.934 176.234 175.328 -0.046 0.000 0.999 67 H CA 0.659 56.677 56.048 -0.050 0.000 1.157 67 H CB 0.303 30.041 29.762 -0.040 0.000 1.407 67 H HN 0.496 nan 8.280 nan 0.000 0.568 68 G N 0.041 108.860 108.800 0.031 0.000 2.466 68 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.316 68 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.316 68 G C -0.476 174.393 174.900 -0.050 0.000 1.270 68 G CA -0.429 44.672 45.100 0.000 0.000 0.982 68 G HN 0.474 nan 8.290 nan 0.000 0.506 69 V N -1.240 118.637 119.914 -0.062 0.000 2.973 69 V HA 0.950 5.068 4.120 -0.003 0.000 0.314 69 V C 0.375 176.406 176.094 -0.105 0.000 1.066 69 V CA -0.174 62.027 62.300 -0.165 0.000 1.021 69 V CB 1.577 33.265 31.823 -0.225 0.000 1.076 69 V HN 1.919 nan 8.190 nan 0.000 0.462 70 I N 0.923 121.395 120.570 -0.162 0.000 2.828 70 I HA 0.497 4.665 4.170 -0.003 0.000 0.295 70 I C -1.228 174.862 176.117 -0.047 0.000 1.459 70 I CA -0.376 60.890 61.300 -0.057 0.000 1.015 70 I CB 2.159 40.141 38.000 -0.029 0.000 1.345 70 I HN 1.036 nan 8.210 nan 0.000 0.449 71 E N 4.127 124.350 120.200 0.038 0.000 2.176 71 E HA 0.507 4.855 4.350 -0.003 0.000 0.267 71 E C -1.147 175.484 176.600 0.053 0.000 0.893 71 E CA -0.639 55.814 56.400 0.088 0.000 0.761 71 E CB 1.472 31.251 29.700 0.131 0.000 1.133 71 E HN 0.545 nan 8.360 nan 0.000 0.409 72 S N 3.296 119.025 115.700 0.049 0.000 2.499 72 S HA 0.339 4.807 4.470 -0.003 0.000 0.279 72 S C -0.169 174.453 174.600 0.037 0.000 1.219 72 S CA -0.802 57.419 58.200 0.035 0.000 1.062 72 S CB 1.462 64.678 63.200 0.026 0.000 0.978 72 S HN 0.551 nan 8.310 nan 0.000 0.489 73 E N 2.093 122.311 120.200 0.029 0.000 2.121 73 E HA 0.523 4.871 4.350 -0.003 0.000 0.255 73 E C 0.484 177.096 176.600 0.019 0.000 0.906 73 E CA -0.198 56.217 56.400 0.026 0.000 0.745 73 E CB 0.903 30.618 29.700 0.025 0.000 1.155 73 E HN 0.870 nan 8.360 nan 0.000 0.424 74 G N 0.000 108.811 108.800 0.018 0.000 0.000 74 G HA2 0.000 3.958 3.960 -0.003 0.000 0.000 74 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 74 G CA 0.000 45.108 45.100 0.013 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000