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_V DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXXXFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 0.000 7 S C 0.000 174.699 174.600 0.164 0.000 0.000 7 S CA 0.000 58.271 58.200 0.118 0.000 0.000 7 S CB 0.000 63.254 63.200 0.091 0.000 0.000 8 D N 1.443 121.943 120.400 0.166 0.000 2.294 8 D HA 0.671 5.306 4.640 -0.010 0.000 0.250 8 D C -0.306 176.163 176.300 0.280 0.000 1.058 8 D CA -0.074 54.008 54.000 0.136 0.000 0.950 8 D CB 0.855 41.658 40.800 0.005 0.000 1.158 8 D HN 0.248 nan 8.370 nan 0.000 0.453 9 F N -0.118 119.891 119.950 0.099 0.000 2.629 9 F HA 0.643 5.163 4.527 -0.011 0.000 0.316 9 F C -1.079 174.717 175.800 -0.006 0.000 1.081 9 F CA -1.238 56.777 58.000 0.024 0.000 0.954 9 F CB 0.790 39.784 39.000 -0.011 0.000 1.337 9 F HN 0.078 nan 8.300 nan 0.000 0.474 10 V N 0.168 120.185 119.914 0.172 0.000 2.680 10 V HA 0.841 4.955 4.120 -0.010 0.000 0.309 10 V C -1.273 174.930 176.094 0.182 0.000 1.052 10 V CA -1.007 61.338 62.300 0.076 0.000 0.908 10 V CB 1.245 33.055 31.823 -0.021 0.000 1.001 10 V HN 0.862 nan 8.190 nan 0.000 0.431 11 V N 5.718 125.714 119.914 0.137 0.000 2.370 11 V HA 0.538 4.652 4.120 -0.010 0.000 0.279 11 V C -0.088 176.026 176.094 0.034 0.000 1.029 11 V CA -0.196 62.171 62.300 0.112 0.000 0.870 11 V CB 1.169 33.072 31.823 0.133 0.000 0.984 11 V HN 0.802 nan 8.190 nan 0.000 0.451 12 I N 5.242 125.830 120.570 0.030 0.000 2.410 12 I HA 0.475 4.640 4.170 -0.010 0.000 0.286 12 I C -0.181 175.964 176.117 0.047 0.000 1.009 12 I CA -0.486 60.827 61.300 0.021 0.000 1.111 12 I CB 1.662 39.663 38.000 0.001 0.000 1.262 12 I HN 0.474 nan 8.210 nan 0.000 0.443 13 K N 5.500 125.953 120.400 0.089 0.000 2.274 13 K HA 0.729 5.044 4.320 -0.010 0.000 0.262 13 K C -0.575 176.075 176.600 0.084 0.000 0.961 13 K CA -0.534 55.811 56.287 0.097 0.000 0.833 13 K CB 1.679 34.269 32.500 0.149 0.000 1.102 13 K HN 0.727 nan 8.250 nan 0.000 0.436 14 A N 5.245 128.094 122.820 0.047 0.000 2.362 14 A HA 0.261 4.575 4.320 -0.010 0.000 0.276 14 A C 0.537 178.140 177.584 0.032 0.000 1.153 14 A CA -0.367 51.691 52.037 0.034 0.000 0.813 14 A CB 0.065 19.073 19.000 0.015 0.000 1.081 14 A HN 0.924 nan 8.150 nan 0.000 0.507 15 L N 1.497 122.741 121.223 0.034 0.000 2.607 15 L HA 0.199 4.533 4.340 -0.010 0.000 0.228 15 L C 0.956 177.834 176.870 0.012 0.000 1.123 15 L CA 0.295 55.149 54.840 0.023 0.000 0.890 15 L CB -0.243 41.835 42.059 0.031 0.000 1.103 15 L HN 0.948 nan 8.230 nan 0.000 0.468 16 E N -2.058 118.149 120.200 0.012 0.000 2.456 16 E HA 0.308 4.652 4.350 -0.010 0.000 0.276 16 E C -1.358 175.244 176.600 0.003 0.000 0.981 16 E CA -0.990 55.414 56.400 0.006 0.000 0.814 16 E CB 1.244 30.948 29.700 0.007 0.000 1.382 16 E HN -0.214 nan 8.360 nan 0.000 0.459 17 D N -0.333 120.067 120.400 0.000 0.000 2.344 17 D HA 0.317 4.951 4.640 -0.010 0.000 0.244 17 D C 0.689 176.987 176.300 -0.004 0.000 1.134 17 D CA 1.257 55.256 54.000 -0.003 0.000 0.930 17 D CB 1.100 41.898 40.800 -0.004 0.000 1.175 17 D HN 0.828 nan 8.370 nan 0.000 0.437 18 G N 0.252 109.047 108.800 -0.008 0.000 2.246 18 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.273 18 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.273 18 G C 0.237 175.131 174.900 -0.011 0.000 1.055 18 G CA 0.064 45.158 45.100 -0.011 0.000 0.851 18 G HN 0.400 nan 8.290 nan 0.000 0.500 19 V N 0.200 120.108 119.914 -0.010 0.000 2.686 19 V HA 0.396 4.510 4.120 -0.010 0.000 0.295 19 V C 0.574 176.654 176.094 -0.024 0.000 1.055 19 V CA -0.387 61.907 62.300 -0.010 0.000 1.050 19 V CB 1.627 33.448 31.823 -0.003 0.000 0.984 19 V HN 0.427 nan 8.190 nan 0.000 0.482 20 N N 2.919 121.605 118.700 -0.024 0.000 2.443 20 N HA 0.415 5.149 4.740 -0.010 0.000 0.269 20 N C -1.053 174.429 175.510 -0.047 0.000 0.985 20 N CA -0.291 52.734 53.050 -0.042 0.000 0.921 20 N CB 1.818 40.286 38.487 -0.032 0.000 1.195 20 N HN 0.357 nan 8.380 nan 0.000 0.492 21 V N 5.281 125.150 119.914 -0.075 0.000 2.294 21 V HA 0.429 4.543 4.120 -0.010 0.000 0.272 21 V C 0.237 176.266 176.094 -0.108 0.000 1.027 21 V CA -0.573 61.682 62.300 -0.076 0.000 0.823 21 V CB 0.110 31.888 31.823 -0.076 0.000 1.030 21 V HN 0.501 nan 8.190 nan 0.000 0.457 22 I N 3.994 124.523 120.570 -0.068 0.000 2.336 22 I HA 0.571 4.735 4.170 -0.010 0.000 0.292 22 I C 0.978 177.088 176.117 -0.010 0.000 0.991 22 I CA -0.147 61.112 61.300 -0.068 0.000 1.227 22 I CB 1.511 39.516 38.000 0.007 0.000 1.366 22 I HN 0.617 nan 8.210 nan 0.000 0.466 23 G N 6.700 115.500 108.800 -0.001 0.000 2.332 23 G HA2 0.625 4.579 3.960 -0.010 0.000 0.310 23 G HA3 0.625 4.579 3.960 -0.010 0.000 0.310 23 G C -0.931 174.051 174.900 0.137 0.000 1.123 23 G CA -0.303 44.843 45.100 0.076 0.000 0.873 23 G HN 0.243 nan 8.290 nan 0.000 0.460 24 L N 1.215 122.525 121.223 0.145 0.000 2.342 24 L HA 0.766 5.100 4.340 -0.010 0.000 0.271 24 L C 0.598 177.554 176.870 0.143 0.000 1.008 24 L CA -0.418 54.514 54.840 0.154 0.000 0.818 24 L CB 2.198 44.336 42.059 0.131 0.000 1.296 24 L HN 0.602 nan 8.230 nan 0.000 0.427 33 H N 0.846 119.958 119.070 0.070 0.000 2.679 33 H HA 0.639 5.189 4.556 -0.009 0.000 0.360 33 H C -1.768 173.633 175.328 0.121 0.000 1.105 33 H CA -1.126 54.973 56.048 0.084 0.000 1.196 33 H CB 0.914 30.709 29.762 0.055 0.000 1.636 33 H HN 0.528 nan 8.280 nan 0.000 0.531 34 H N 2.330 121.338 119.070 -0.103 0.000 2.541 34 H HA 0.428 4.978 4.556 -0.010 0.000 0.316 34 H C -0.676 174.482 175.328 -0.284 0.000 1.043 34 H CA -0.177 55.764 56.048 -0.179 0.000 1.232 34 H CB 0.962 30.677 29.762 -0.078 0.000 1.406 34 H HN 0.683 nan 8.280 nan 0.000 0.469 35 S N 3.943 119.268 115.700 -0.626 0.000 2.617 35 S HA 0.494 4.958 4.470 -0.010 0.000 0.283 35 S C -0.624 173.639 174.600 -0.562 0.000 1.189 35 S CA -0.645 57.240 58.200 -0.524 0.000 1.036 35 S CB 0.986 63.948 63.200 -0.397 0.000 1.014 35 S HN 0.753 nan 8.310 nan 0.000 0.522 36 E N 0.985 120.969 120.200 -0.361 0.000 2.334 36 E HA 0.476 4.820 4.350 -0.010 0.000 0.280 36 E C -0.652 175.858 176.600 -0.150 0.000 0.899 36 E CA -0.303 55.934 56.400 -0.272 0.000 0.813 36 E CB 1.110 30.653 29.700 -0.262 0.000 1.318 36 E HN 0.759 nan 8.360 nan 0.000 0.399 37 K N 3.468 123.802 120.400 -0.110 0.000 2.218 37 K HA 0.648 4.962 4.320 -0.010 0.000 0.276 37 K C -0.565 176.005 176.600 -0.052 0.000 1.022 37 K CA -0.154 56.091 56.287 -0.069 0.000 0.946 37 K CB 0.575 33.043 32.500 -0.054 0.000 1.000 37 K HN 0.515 nan 8.250 nan 0.000 0.468 38 L N 2.319 123.520 121.223 -0.037 0.000 2.386 38 L HA 0.415 4.750 4.340 -0.010 0.000 0.271 38 L C -0.969 175.891 176.870 -0.016 0.000 0.993 38 L CA -1.195 53.630 54.840 -0.025 0.000 0.819 38 L CB 2.486 44.533 42.059 -0.019 0.000 1.294 38 L HN 0.772 nan 8.230 nan 0.000 0.414 39 D N 2.221 122.614 120.400 -0.012 0.000 2.217 39 D HA 0.160 4.794 4.640 -0.010 0.000 0.248 39 D C -0.176 176.123 176.300 -0.003 0.000 1.008 39 D CA -0.527 53.469 54.000 -0.008 0.000 0.914 39 D CB 1.759 42.554 40.800 -0.009 0.000 1.182 39 D HN 0.204 nan 8.370 nan 0.000 0.451 40 K N 0.576 120.975 120.400 -0.001 0.000 2.440 40 K HA 0.048 4.362 4.320 -0.010 0.000 0.275 40 K C 0.805 177.405 176.600 0.001 0.000 1.082 40 K CA 1.070 57.358 56.287 0.001 0.000 1.135 40 K CB -0.229 32.271 32.500 -0.000 0.000 0.864 40 K HN 0.716 nan 8.250 nan 0.000 0.479 41 G N 3.288 112.091 108.800 0.005 0.000 2.213 41 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.236 41 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.236 41 G C -0.084 174.820 174.900 0.007 0.000 0.991 41 G CA 0.070 45.172 45.100 0.004 0.000 0.629 41 G HN 0.667 nan 8.290 nan 0.000 0.517 42 E N -0.159 120.044 120.200 0.005 0.000 2.373 42 E HA 0.510 4.854 4.350 -0.010 0.000 0.263 42 E C -0.209 176.397 176.600 0.010 0.000 1.073 42 E CA -0.211 56.191 56.400 0.003 0.000 0.894 42 E CB 1.861 31.559 29.700 -0.004 0.000 1.008 42 E HN 0.123 nan 8.360 nan 0.000 0.420 43 V N 3.536 123.454 119.914 0.007 0.000 2.540 43 V HA 0.307 4.422 4.120 -0.010 0.000 0.302 43 V C -0.899 175.195 176.094 -0.001 0.000 1.035 43 V CA -0.788 61.520 62.300 0.013 0.000 0.873 43 V CB 1.620 33.455 31.823 0.021 0.000 0.992 43 V HN 0.418 nan 8.190 nan 0.000 0.428 44 L N 6.291 127.514 121.223 -0.000 0.000 2.341 44 L HA 0.643 4.977 4.340 -0.010 0.000 0.278 44 L C -0.666 176.198 176.870 -0.010 0.000 1.005 44 L CA -0.145 54.686 54.840 -0.015 0.000 0.818 44 L CB 1.586 43.632 42.059 -0.022 0.000 1.259 44 L HN 0.461 nan 8.230 nan 0.000 0.418 45 I N 5.176 125.726 120.570 -0.034 0.000 2.337 45 I HA 0.497 4.661 4.170 -0.010 0.000 0.285 45 I C 0.143 176.233 176.117 -0.046 0.000 1.041 45 I CA -0.525 60.750 61.300 -0.042 0.000 1.199 45 I CB 0.679 38.584 38.000 -0.157 0.000 1.370 45 I HN 0.681 nan 8.210 nan 0.000 0.470 46 A N 6.499 129.312 122.820 -0.011 0.000 2.292 46 A HA 0.547 4.861 4.320 -0.010 0.000 0.319 46 A C -0.118 177.439 177.584 -0.045 0.000 1.206 46 A CA -0.499 51.501 52.037 -0.063 0.000 0.835 46 A CB 1.273 20.199 19.000 -0.124 0.000 1.164 46 A HN 0.757 nan 8.150 nan 0.000 0.505 47 Q N 1.450 121.222 119.800 -0.047 0.000 2.235 47 Q HA 0.542 4.876 4.340 -0.010 0.000 0.256 47 Q C -1.534 174.421 176.000 -0.076 0.000 0.951 47 Q CA -0.591 55.225 55.803 0.023 0.000 0.890 47 Q CB 0.971 29.755 28.738 0.075 0.000 1.279 47 Q HN 0.622 nan 8.270 nan 0.000 0.444 48 F N 1.775 121.771 119.950 0.077 0.000 2.472 48 F HA 0.132 4.654 4.527 -0.009 0.000 0.364 48 F C 1.133 176.968 175.800 0.058 0.000 1.090 48 F CA 0.094 58.129 58.000 0.058 0.000 1.188 48 F CB 1.050 40.075 39.000 0.043 0.000 1.105 48 F HN 0.476 nan 8.300 nan 0.000 0.536 49 T N -0.589 114.107 114.554 0.237 0.000 2.880 49 T HA 0.265 4.609 4.350 -0.010 0.000 0.279 49 T C 1.153 175.973 174.700 0.200 0.000 0.990 49 T CA -0.221 61.990 62.100 0.185 0.000 0.938 49 T CB 1.117 70.071 68.868 0.143 0.000 1.206 49 T HN 0.700 nan 8.240 nan 0.000 0.573 50 E N -0.121 120.184 120.200 0.175 0.000 2.072 50 E HA -0.195 4.149 4.350 -0.010 0.000 0.190 50 E C 1.774 178.430 176.600 0.093 0.000 0.982 50 E CA 1.195 57.659 56.400 0.108 0.000 0.803 50 E CB -0.778 28.954 29.700 0.053 0.000 0.755 50 E HN 0.809 nan 8.360 nan 0.000 0.453 51 H N 0.577 119.677 119.070 0.050 0.000 2.426 51 H HA -0.002 4.548 4.556 -0.010 0.000 0.298 51 H C 0.181 175.552 175.328 0.072 0.000 1.107 51 H CA 1.653 57.728 56.048 0.045 0.000 1.298 51 H CB -0.039 29.736 29.762 0.021 0.000 1.377 51 H HN 0.065 nan 8.280 nan 0.000 0.519 52 T N -0.081 114.611 114.554 0.229 0.000 2.893 52 T HA 0.163 4.507 4.350 -0.010 0.000 0.324 52 T C 0.992 175.869 174.700 0.295 0.000 1.082 52 T CA -0.017 62.218 62.100 0.225 0.000 0.983 52 T CB 1.117 70.093 68.868 0.178 0.000 1.005 52 T HN 0.390 nan 8.240 nan 0.000 0.475 53 S N 2.402 118.231 115.700 0.215 0.000 2.362 53 S HA 0.378 4.843 4.470 -0.010 0.000 0.221 53 S C 0.999 175.748 174.600 0.248 0.000 1.032 53 S CA -0.005 58.296 58.200 0.170 0.000 0.973 53 S CB 0.170 63.423 63.200 0.088 0.000 0.849 53 S HN 0.747 nan 8.310 nan 0.000 0.465 54 A N 0.310 123.291 122.820 0.269 0.000 2.454 54 A HA 0.820 5.134 4.320 -0.010 0.000 0.302 54 A C -1.151 176.574 177.584 0.235 0.000 1.079 54 A CA -0.894 51.318 52.037 0.292 0.000 0.731 54 A CB 1.133 20.230 19.000 0.161 0.000 1.299 54 A HN 0.397 nan 8.150 nan 0.000 0.413 55 I N 1.159 121.848 120.570 0.197 0.000 2.466 55 I HA 0.381 4.545 4.170 -0.010 0.000 0.289 55 I C -0.189 175.964 176.117 0.061 0.000 1.026 55 I CA -0.372 60.964 61.300 0.061 0.000 1.078 55 I CB 2.102 40.055 38.000 -0.079 0.000 1.249 55 I HN 0.664 nan 8.210 nan 0.000 0.429 56 K N 5.754 126.180 120.400 0.043 0.000 2.182 56 K HA 0.723 5.038 4.320 -0.010 0.000 0.262 56 K C -1.491 175.118 176.600 0.015 0.000 0.957 56 K CA -0.542 55.768 56.287 0.038 0.000 0.842 56 K CB 1.953 34.482 32.500 0.049 0.000 1.099 56 K HN 0.386 nan 8.250 nan 0.000 0.438 57 V N 4.840 124.763 119.914 0.014 0.000 2.378 57 V HA 0.413 4.527 4.120 -0.010 0.000 0.288 57 V C -0.360 175.740 176.094 0.010 0.000 1.016 57 V CA -0.807 61.495 62.300 0.004 0.000 0.840 57 V CB 1.343 33.167 31.823 0.002 0.000 0.994 57 V HN 0.738 nan 8.190 nan 0.000 0.431 58 R N 2.963 123.466 120.500 0.006 0.000 2.343 58 R HA 0.729 5.063 4.340 -0.010 0.000 0.320 58 R C 0.234 176.538 176.300 0.007 0.000 0.956 58 R CA 0.226 56.332 56.100 0.010 0.000 0.836 58 R CB 1.722 32.029 30.300 0.011 0.000 1.151 58 R HN 1.094 nan 8.270 nan 0.000 0.450 59 G N 2.101 110.908 108.800 0.011 0.000 2.355 59 G HA2 -0.136 3.819 3.960 -0.010 0.000 0.619 59 G HA3 -0.136 3.819 3.960 -0.010 0.000 0.619 59 G C -1.489 173.422 174.900 0.018 0.000 1.337 59 G CA -1.010 44.097 45.100 0.012 0.000 0.993 59 G HN 0.441 nan 8.290 nan 0.000 0.599 60 K N 0.457 120.870 120.400 0.021 0.000 2.315 60 K HA 0.594 4.908 4.320 -0.010 0.000 0.291 60 K C 0.206 176.831 176.600 0.042 0.000 1.074 60 K CA 0.494 56.799 56.287 0.030 0.000 0.936 60 K CB 0.237 32.752 32.500 0.025 0.000 1.049 60 K HN 1.234 nan 8.250 nan 0.000 0.471 61 A N 4.084 126.939 122.820 0.058 0.000 2.556 61 A HA 0.361 4.675 4.320 -0.010 0.000 0.294 61 A C -2.125 175.544 177.584 0.141 0.000 1.091 61 A CA -0.730 51.356 52.037 0.081 0.000 0.704 61 A CB 0.900 19.930 19.000 0.050 0.000 1.300 61 A HN 0.674 nan 8.150 nan 0.000 0.406 62 Y N 1.220 121.525 120.300 0.008 0.000 2.335 62 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 62 Y C -0.750 175.159 175.900 0.015 0.000 0.987 62 Y CA -0.849 57.258 58.100 0.012 0.000 1.140 62 Y CB 0.867 39.334 38.460 0.012 0.000 1.173 62 Y HN 0.504 nan 8.280 nan 0.000 0.486 63 I N 6.339 126.698 120.570 -0.351 0.000 2.436 63 I HA 0.346 4.510 4.170 -0.010 0.000 0.289 63 I C -0.952 174.940 176.117 -0.374 0.000 1.010 63 I CA -0.775 60.370 61.300 -0.258 0.000 1.098 63 I CB 1.867 39.794 38.000 -0.122 0.000 1.266 63 I HN 0.486 nan 8.210 nan 0.000 0.434 64 Q N 5.029 124.683 119.800 -0.243 0.000 2.316 64 Q HA 0.582 4.916 4.340 -0.010 0.000 0.264 64 Q C -0.484 175.438 176.000 -0.131 0.000 0.987 64 Q CA -0.759 54.931 55.803 -0.189 0.000 0.852 64 Q CB 2.518 31.194 28.738 -0.103 0.000 1.287 64 Q HN 0.762 nan 8.270 nan 0.000 0.448 65 T N -2.220 112.247 114.554 -0.145 0.000 2.864 65 T HA 0.354 4.698 4.350 -0.010 0.000 0.289 65 T C 0.678 175.237 174.700 -0.236 0.000 1.082 65 T CA -0.991 60.989 62.100 -0.200 0.000 1.009 65 T CB 1.608 70.372 68.868 -0.173 0.000 1.234 65 T HN 0.692 nan 8.240 nan 0.000 0.526 66 R N -0.369 119.916 120.500 -0.359 0.000 2.185 66 R HA -0.182 4.152 4.340 -0.010 0.000 0.247 66 R C 1.095 177.295 176.300 -0.166 0.000 1.159 66 R CA 1.714 57.625 56.100 -0.315 0.000 0.988 66 R CB -0.450 29.614 30.300 -0.392 0.000 0.871 66 R HN 0.684 nan 8.270 nan 0.000 0.458 67 H N -0.969 118.059 119.070 -0.071 0.000 2.524 67 H HA 0.328 4.878 4.556 -0.010 0.000 0.280 67 H C 0.899 176.198 175.328 -0.048 0.000 1.018 67 H CA 0.680 56.697 56.048 -0.051 0.000 1.165 67 H CB 0.327 30.064 29.762 -0.042 0.000 1.411 67 H HN 0.493 nan 8.280 nan 0.000 0.569 68 G N 0.102 108.917 108.800 0.024 0.000 2.483 68 G HA2 -0.131 3.823 3.960 -0.010 0.000 0.521 68 G HA3 -0.131 3.823 3.960 -0.010 0.000 0.521 68 G C -0.454 174.412 174.900 -0.055 0.000 1.278 68 G CA -0.452 44.645 45.100 -0.004 0.000 0.965 68 G HN 0.453 nan 8.290 nan 0.000 0.504 69 V N -1.255 118.616 119.914 -0.071 0.000 2.997 69 V HA 0.940 5.054 4.120 -0.010 0.000 0.311 69 V C 0.440 176.457 176.094 -0.127 0.000 1.066 69 V CA -0.135 62.055 62.300 -0.183 0.000 1.039 69 V CB 1.545 33.215 31.823 -0.255 0.000 1.081 69 V HN 1.872 nan 8.190 nan 0.000 0.467 70 I N 0.912 121.367 120.570 -0.192 0.000 2.882 70 I HA 0.521 4.685 4.170 -0.010 0.000 0.298 70 I C -1.200 174.870 176.117 -0.078 0.000 1.462 70 I CA -0.411 60.840 61.300 -0.082 0.000 1.000 70 I CB 2.192 40.167 38.000 -0.042 0.000 1.340 70 I HN 1.034 nan 8.210 nan 0.000 0.462 71 E N 3.971 124.180 120.200 0.016 0.000 2.176 71 E HA 0.492 4.836 4.350 -0.010 0.000 0.267 71 E C -1.210 175.416 176.600 0.044 0.000 0.893 71 E CA -0.646 55.796 56.400 0.071 0.000 0.761 71 E CB 1.511 31.286 29.700 0.124 0.000 1.133 71 E HN 0.552 nan 8.360 nan 0.000 0.409 72 S N 3.304 119.029 115.700 0.042 0.000 2.499 72 S HA 0.320 4.784 4.470 -0.010 0.000 0.279 72 S C -0.142 174.480 174.600 0.036 0.000 1.219 72 S CA -0.800 57.419 58.200 0.032 0.000 1.062 72 S CB 1.467 64.681 63.200 0.024 0.000 0.978 72 S HN 0.547 nan 8.310 nan 0.000 0.489 73 E N 2.376 122.594 120.200 0.029 0.000 2.070 73 E HA 0.519 4.863 4.350 -0.010 0.000 0.261 73 E C 0.622 177.235 176.600 0.021 0.000 0.926 73 E CA -0.139 56.277 56.400 0.027 0.000 0.760 73 E CB 0.685 30.400 29.700 0.025 0.000 1.133 73 E HN 0.872 nan 8.360 nan 0.000 0.420 74 G N 2.703 111.515 108.800 0.020 0.000 2.588 74 G HA2 0.119 4.073 3.960 -0.010 0.000 0.278 74 G HA3 0.119 4.073 3.960 -0.010 0.000 0.278 74 G C -0.212 174.695 174.900 0.013 0.000 1.307 74 G CA -0.335 44.775 45.100 0.016 0.000 1.016 74 G HN 0.339 nan 8.290 nan 0.000 0.503 75 K N 0.000 120.407 120.400 0.011 0.000 2.780 75 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 75 K CA 0.000 56.292 56.287 0.009 0.000 0.838 75 K CB 0.000 32.505 32.500 0.009 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543