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 2ext_1_C DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIES 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 0.000 174.736 174.600 0.227 0.000 1.055 7 S CA 0.000 58.294 58.200 0.156 0.000 1.107 7 S CB 0.000 63.295 63.200 0.158 0.000 0.593 8 D N 2.024 122.545 120.400 0.202 0.000 2.423 8 D HA 0.442 5.082 4.640 -0.000 0.000 0.238 8 D C -0.214 176.272 176.300 0.309 0.000 1.142 8 D CA 1.008 55.117 54.000 0.181 0.000 0.884 8 D CB 0.262 41.162 40.800 0.167 0.000 1.199 8 D HN 0.377 nan 8.370 nan 0.000 0.438 9 F N -0.802 119.205 119.950 0.096 0.000 2.662 9 F HA 0.568 5.095 4.527 -0.000 0.000 0.312 9 F C -1.109 174.667 175.800 -0.040 0.000 1.113 9 F CA -1.269 56.721 58.000 -0.018 0.000 0.951 9 F CB 0.909 39.891 39.000 -0.029 0.000 1.344 9 F HN 0.096 nan 8.300 nan 0.000 0.462 10 V N 0.114 120.105 119.914 0.128 0.000 2.680 10 V HA 0.885 5.005 4.120 -0.000 0.000 0.309 10 V C -1.363 174.824 176.094 0.154 0.000 1.052 10 V CA -1.014 61.303 62.300 0.029 0.000 0.908 10 V CB 1.262 33.042 31.823 -0.072 0.000 1.001 10 V HN 0.876 nan 8.190 nan 0.000 0.431 11 V N 5.472 125.457 119.914 0.118 0.000 2.417 11 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 11 V C -0.348 175.790 176.094 0.073 0.000 1.024 11 V CA -0.239 62.141 62.300 0.133 0.000 0.861 11 V CB 1.288 33.221 31.823 0.182 0.000 0.985 11 V HN 0.822 nan 8.190 nan 0.000 0.436 12 I N 4.993 125.602 120.570 0.064 0.000 2.410 12 I HA 0.464 4.634 4.170 -0.000 0.000 0.286 12 I C -0.162 176.002 176.117 0.078 0.000 1.009 12 I CA -0.243 61.089 61.300 0.053 0.000 1.111 12 I CB 1.612 39.620 38.000 0.014 0.000 1.262 12 I HN 0.475 nan 8.210 nan 0.000 0.443 13 K N 5.693 126.170 120.400 0.128 0.000 2.307 13 K HA 0.783 5.103 4.320 -0.000 0.000 0.263 13 K C -0.560 176.091 176.600 0.085 0.000 0.973 13 K CA -0.588 55.763 56.287 0.106 0.000 0.846 13 K CB 1.484 34.059 32.500 0.125 0.000 1.100 13 K HN 0.720 nan 8.250 nan 0.000 0.438 14 A N 5.109 127.956 122.820 0.045 0.000 2.450 14 A HA 0.228 4.548 4.320 -0.000 0.000 0.255 14 A C 0.599 178.201 177.584 0.031 0.000 1.096 14 A CA -0.294 51.762 52.037 0.031 0.000 0.778 14 A CB 0.023 19.031 19.000 0.013 0.000 1.031 14 A HN 0.915 nan 8.150 nan 0.000 0.494 15 L N 1.432 122.676 121.223 0.034 0.000 2.640 15 L HA 0.230 4.570 4.340 -0.000 0.000 0.230 15 L C 0.834 177.713 176.870 0.014 0.000 1.123 15 L CA 0.250 55.106 54.840 0.026 0.000 0.900 15 L CB -0.419 41.665 42.059 0.041 0.000 1.146 15 L HN 0.952 nan 8.230 nan 0.000 0.484 16 E N -1.954 118.252 120.200 0.011 0.000 2.445 16 E HA 0.276 4.626 4.350 -0.000 0.000 0.279 16 E C -1.488 175.113 176.600 0.002 0.000 1.018 16 E CA -0.963 55.440 56.400 0.005 0.000 0.816 16 E CB 1.220 30.924 29.700 0.005 0.000 1.356 16 E HN -0.217 nan 8.360 nan 0.000 0.462 17 D N -0.147 120.253 120.400 -0.001 0.000 2.362 17 D HA 0.331 4.971 4.640 -0.000 0.000 0.242 17 D C 0.886 177.182 176.300 -0.006 0.000 1.132 17 D CA 1.628 55.626 54.000 -0.004 0.000 0.907 17 D CB 1.084 41.882 40.800 -0.004 0.000 1.195 17 D HN 0.850 nan 8.370 nan 0.000 0.429 18 G N 0.339 109.132 108.800 -0.010 0.000 2.147 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 18 G C 0.342 175.230 174.900 -0.020 0.000 1.005 18 G CA 0.099 45.190 45.100 -0.015 0.000 0.713 18 G HN 0.460 nan 8.290 nan 0.000 0.515 19 V N 0.207 120.110 119.914 -0.019 0.000 2.843 19 V HA 0.322 4.441 4.120 -0.000 0.000 0.305 19 V C 0.646 176.715 176.094 -0.042 0.000 1.065 19 V CA 0.377 62.663 62.300 -0.024 0.000 1.116 19 V CB 1.111 32.926 31.823 -0.014 0.000 0.968 19 V HN 0.512 nan 8.190 nan 0.000 0.487 20 N N 2.285 120.949 118.700 -0.060 0.000 2.314 20 N HA 0.598 5.338 4.740 -0.000 0.000 0.294 20 N C -1.305 174.138 175.510 -0.112 0.000 1.029 20 N CA -0.584 52.410 53.050 -0.094 0.000 0.845 20 N CB 2.267 40.686 38.487 -0.114 0.000 1.321 20 N HN 0.383 nan 8.380 nan 0.000 0.481 21 V N 3.058 122.902 119.914 -0.117 0.000 2.384 21 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 21 V C -0.296 175.692 176.094 -0.176 0.000 1.020 21 V CA -0.576 61.650 62.300 -0.122 0.000 0.850 21 V CB 0.716 32.495 31.823 -0.073 0.000 0.987 21 V HN 0.592 nan 8.190 nan 0.000 0.436 22 I N 3.861 124.279 120.570 -0.253 0.000 2.406 22 I HA 0.609 4.778 4.170 -0.000 0.000 0.290 22 I C 0.793 176.715 176.117 -0.326 0.000 0.999 22 I CA -0.346 60.723 61.300 -0.385 0.000 1.124 22 I CB 1.911 39.482 38.000 -0.716 0.000 1.289 22 I HN 0.679 nan 8.210 nan 0.000 0.441 23 G N 6.491 115.080 108.800 -0.351 0.000 2.332 23 G HA2 0.622 4.582 3.960 -0.000 0.000 0.310 23 G HA3 0.622 4.582 3.960 -0.000 0.000 0.310 23 G C -0.883 173.805 174.900 -0.353 0.000 1.123 23 G CA -0.345 44.541 45.100 -0.356 0.000 0.873 23 G HN 0.280 nan 8.290 nan 0.000 0.460 24 L N 1.748 122.978 121.223 0.013 0.000 2.322 24 L HA 0.425 4.765 4.340 -0.000 0.000 0.279 24 L C 1.199 178.267 176.870 0.329 0.000 1.036 24 L CA -0.528 54.440 54.840 0.214 0.000 0.807 24 L CB 1.809 44.010 42.059 0.237 0.000 1.226 24 L HN 0.664 nan 8.230 nan 0.000 0.433 25 T N -0.015 114.755 114.554 0.360 0.000 2.916 25 T HA 0.262 4.612 4.350 -0.000 0.000 0.303 25 T C 0.263 175.079 174.700 0.193 0.000 1.025 25 T CA -0.670 61.622 62.100 0.319 0.000 1.142 25 T CB 0.512 69.522 68.868 0.237 0.000 0.947 25 T HN 0.567 nan 8.240 nan 0.000 0.544 26 R N 1.502 122.091 120.500 0.147 0.000 2.490 26 R HA 0.537 4.877 4.340 -0.000 0.000 0.280 26 R C 0.660 176.987 176.300 0.045 0.000 1.077 26 R CA 0.765 56.913 56.100 0.081 0.000 1.065 26 R CB -0.198 30.126 30.300 0.040 0.000 1.003 26 R HN 1.176 nan 8.270 nan 0.000 0.470 27 G N 1.224 110.044 108.800 0.034 0.000 2.316 27 G HA2 0.004 3.964 3.960 -0.000 0.000 0.349 27 G HA3 0.004 3.964 3.960 -0.000 0.000 0.349 27 G C 0.060 174.974 174.900 0.024 0.000 1.274 27 G CA -0.197 44.914 45.100 0.018 0.000 1.018 27 G HN 0.682 nan 8.290 nan 0.000 0.486 28 A N -0.857 121.973 122.820 0.017 0.000 1.972 28 A HA 0.210 4.530 4.320 -0.000 0.000 0.219 28 A C 0.929 178.527 177.584 0.022 0.000 1.169 28 A CA 2.332 54.378 52.037 0.016 0.000 0.635 28 A CB -0.425 18.581 19.000 0.011 0.000 0.810 28 A HN 0.638 nan 8.150 nan 0.000 0.446 29 D N -0.540 119.878 120.400 0.029 0.000 2.229 29 D HA 0.476 5.116 4.640 -0.000 0.000 0.249 29 D C -0.781 175.550 176.300 0.052 0.000 1.027 29 D CA 0.318 54.338 54.000 0.033 0.000 0.923 29 D CB 1.302 42.121 40.800 0.032 0.000 1.174 29 D HN -0.012 nan 8.370 nan 0.000 0.443 30 T N 1.546 116.128 114.554 0.047 0.000 2.906 30 T HA 0.510 4.860 4.350 -0.000 0.000 0.302 30 T C -0.046 174.682 174.700 0.046 0.000 1.002 30 T CA -0.898 61.245 62.100 0.071 0.000 0.988 30 T CB 1.197 70.102 68.868 0.062 0.000 0.972 30 T HN 0.417 nan 8.240 nan 0.000 0.447 31 R N 1.136 121.690 120.500 0.091 0.000 2.781 31 R HA 0.690 5.030 4.340 -0.000 0.000 0.269 31 R C -1.470 174.961 176.300 0.219 0.000 1.025 31 R CA -1.024 55.095 56.100 0.031 0.000 0.914 31 R CB 0.799 31.108 30.300 0.014 0.000 1.236 31 R HN 0.176 nan 8.270 nan 0.000 0.465 32 F N 2.344 122.312 119.950 0.030 0.000 2.504 32 F HA 0.183 4.710 4.527 -0.000 0.000 0.369 32 F C 1.346 177.163 175.800 0.028 0.000 1.082 32 F CA -0.583 57.404 58.000 -0.020 0.000 1.216 32 F CB 0.569 39.545 39.000 -0.040 0.000 1.108 32 F HN 0.800 nan 8.300 nan 0.000 0.554 33 H N -0.728 118.492 119.070 0.249 0.000 2.740 33 H HA 0.271 4.826 4.556 -0.000 0.000 0.265 33 H C -0.382 175.069 175.328 0.205 0.000 0.978 33 H CA 0.140 56.297 56.048 0.182 0.000 1.198 33 H CB 0.156 30.007 29.762 0.149 0.000 1.467 33 H HN 0.578 nan 8.280 nan 0.000 0.511 34 H N -0.435 118.533 119.070 -0.170 0.000 3.140 34 H HA 0.469 5.025 4.556 -0.000 0.000 0.336 34 H C -1.725 173.508 175.328 -0.159 0.000 1.142 34 H CA -0.637 55.367 56.048 -0.074 0.000 1.308 34 H CB 1.850 31.623 29.762 0.018 0.000 1.970 34 H HN 0.175 nan 8.280 nan 0.000 0.521 35 S N 3.333 118.625 115.700 -0.680 0.000 2.605 35 S HA 0.384 4.854 4.470 -0.000 0.000 0.308 35 S C -1.114 173.112 174.600 -0.623 0.000 1.113 35 S CA -0.686 57.217 58.200 -0.496 0.000 1.049 35 S CB 1.021 64.041 63.200 -0.300 0.000 1.001 35 S HN 0.613 nan 8.310 nan 0.000 0.480 36 E N 3.444 123.456 120.200 -0.312 0.000 2.134 36 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 36 E C -0.589 175.959 176.600 -0.087 0.000 0.959 36 E CA -0.466 55.867 56.400 -0.111 0.000 0.783 36 E CB 0.912 30.661 29.700 0.081 0.000 1.095 36 E HN 0.589 nan 8.360 nan 0.000 0.399 37 K N 4.774 125.134 120.400 -0.067 0.000 2.205 37 K HA 0.365 4.685 4.320 -0.000 0.000 0.279 37 K C -0.943 175.642 176.600 -0.024 0.000 1.027 37 K CA -0.459 55.799 56.287 -0.049 0.000 0.932 37 K CB 0.511 32.984 32.500 -0.044 0.000 1.032 37 K HN 0.551 nan 8.250 nan 0.000 0.466 38 L N 3.914 125.124 121.223 -0.021 0.000 2.381 38 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 38 L C -0.506 176.360 176.870 -0.008 0.000 0.988 38 L CA -1.064 53.770 54.840 -0.010 0.000 0.824 38 L CB 1.870 43.925 42.059 -0.006 0.000 1.263 38 L HN 0.710 nan 8.230 nan 0.000 0.410 39 D N 1.941 122.338 120.400 -0.005 0.000 2.388 39 D HA 0.139 4.779 4.640 -0.000 0.000 0.254 39 D C -0.063 176.236 176.300 -0.002 0.000 1.111 39 D CA -0.507 53.491 54.000 -0.004 0.000 0.993 39 D CB 1.299 42.096 40.800 -0.005 0.000 1.118 39 D HN 0.291 nan 8.370 nan 0.000 0.502 40 K N -0.091 120.308 120.400 -0.001 0.000 2.472 40 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 40 K C 0.859 177.458 176.600 -0.002 0.000 1.028 40 K CA 0.882 57.169 56.287 -0.000 0.000 1.045 40 K CB -0.065 32.434 32.500 -0.001 0.000 0.902 40 K HN 0.603 nan 8.250 nan 0.000 0.478 41 G N 2.840 111.640 108.800 -0.001 0.000 2.217 41 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 41 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 41 G C -0.230 174.669 174.900 -0.001 0.000 0.990 41 G CA 0.225 45.322 45.100 -0.005 0.000 0.627 41 G HN 0.688 nan 8.290 nan 0.000 0.522 42 E N -0.157 120.045 120.200 0.002 0.000 2.373 42 E HA 0.526 4.876 4.350 -0.000 0.000 0.263 42 E C -0.228 176.378 176.600 0.011 0.000 1.073 42 E CA -0.273 56.130 56.400 0.004 0.000 0.894 42 E CB 2.018 31.719 29.700 0.002 0.000 1.008 42 E HN 0.149 nan 8.360 nan 0.000 0.420 43 V N 2.995 122.916 119.914 0.011 0.000 2.656 43 V HA 0.352 4.472 4.120 -0.000 0.000 0.307 43 V C -0.933 175.169 176.094 0.013 0.000 1.051 43 V CA -0.865 61.447 62.300 0.021 0.000 0.893 43 V CB 1.785 33.623 31.823 0.025 0.000 0.999 43 V HN 0.419 nan 8.190 nan 0.000 0.426 44 L N 5.467 126.700 121.223 0.017 0.000 2.362 44 L HA 0.731 5.070 4.340 -0.000 0.000 0.275 44 L C -1.033 175.844 176.870 0.011 0.000 0.998 44 L CA -0.016 54.827 54.840 0.004 0.000 0.820 44 L CB 1.631 43.689 42.059 -0.001 0.000 1.270 44 L HN 0.564 nan 8.230 nan 0.000 0.415 45 I N 5.197 125.761 120.570 -0.010 0.000 2.355 45 I HA 0.742 4.912 4.170 -0.000 0.000 0.288 45 I C -0.208 175.886 176.117 -0.038 0.000 0.999 45 I CA -0.112 61.183 61.300 -0.009 0.000 1.163 45 I CB 1.678 39.624 38.000 -0.089 0.000 1.316 45 I HN 0.689 nan 8.210 nan 0.000 0.454 46 A N 5.976 128.795 122.820 -0.001 0.000 2.359 46 A HA 0.704 5.024 4.320 -0.000 0.000 0.303 46 A C -0.608 176.941 177.584 -0.059 0.000 1.066 46 A CA -0.642 51.362 52.037 -0.055 0.000 0.730 46 A CB 1.031 19.975 19.000 -0.092 0.000 1.211 46 A HN 0.652 nan 8.150 nan 0.000 0.439 47 Q N 0.592 120.363 119.800 -0.048 0.000 2.260 47 Q HA 0.478 4.818 4.340 -0.000 0.000 0.238 47 Q C -1.143 174.759 176.000 -0.164 0.000 0.948 47 Q CA -0.190 55.608 55.803 -0.008 0.000 0.895 47 Q CB 1.000 29.776 28.738 0.064 0.000 1.218 47 Q HN 0.657 nan 8.270 nan 0.000 0.470 48 F N 0.690 120.697 119.950 0.094 0.000 2.389 48 F HA 0.281 4.808 4.527 -0.000 0.000 0.337 48 F C 0.956 176.797 175.800 0.069 0.000 1.112 48 F CA 0.080 58.124 58.000 0.073 0.000 1.192 48 F CB 1.179 40.208 39.000 0.048 0.000 1.185 48 F HN 0.515 nan 8.300 nan 0.000 0.552 49 T N -2.167 112.537 114.554 0.251 0.000 2.681 49 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 49 T C 0.652 175.415 174.700 0.105 0.000 1.157 49 T CA -0.720 61.472 62.100 0.153 0.000 1.025 49 T CB 1.304 70.254 68.868 0.137 0.000 1.441 49 T HN 0.648 nan 8.240 nan 0.000 0.504 50 E N -0.324 119.901 120.200 0.043 0.000 2.160 50 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 50 E C 1.151 177.594 176.600 -0.261 0.000 0.991 50 E CA 1.639 57.972 56.400 -0.113 0.000 0.810 50 E CB -0.182 29.413 29.700 -0.174 0.000 0.742 50 E HN 0.753 nan 8.360 nan 0.000 0.466 51 H N -1.569 117.504 119.070 0.004 0.000 2.648 51 H HA 0.240 4.796 4.556 -0.000 0.000 0.265 51 H C -0.424 174.927 175.328 0.039 0.000 0.961 51 H CA 0.660 56.678 56.048 -0.050 0.000 1.185 51 H CB 1.133 30.775 29.762 -0.200 0.000 1.449 51 H HN -0.113 nan 8.280 nan 0.000 0.523 52 T N -0.129 114.563 114.554 0.230 0.000 2.890 52 T HA 0.224 4.574 4.350 -0.000 0.000 0.295 52 T C 0.379 175.295 174.700 0.359 0.000 0.993 52 T CA -0.481 61.824 62.100 0.342 0.000 0.979 52 T CB 1.327 70.396 68.868 0.335 0.000 0.967 52 T HN 0.274 nan 8.240 nan 0.000 0.441 53 S N 0.977 116.876 115.700 0.331 0.000 2.603 53 S HA 0.672 5.142 4.470 -0.000 0.000 0.232 53 S C 0.404 175.192 174.600 0.313 0.000 1.016 53 S CA -0.325 58.051 58.200 0.294 0.000 0.976 53 S CB 0.546 63.816 63.200 0.117 0.000 0.921 53 S HN 0.865 nan 8.310 nan 0.000 0.516 54 A N 0.852 123.913 122.820 0.401 0.000 2.574 54 A HA 0.795 5.115 4.320 -0.000 0.000 0.297 54 A C -1.465 176.281 177.584 0.270 0.000 1.062 54 A CA -0.701 51.564 52.037 0.381 0.000 0.686 54 A CB 1.080 20.200 19.000 0.200 0.000 1.285 54 A HN 0.379 nan 8.150 nan 0.000 0.403 55 I N 1.281 121.975 120.570 0.207 0.000 2.499 55 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 55 I C -0.237 175.873 176.117 -0.011 0.000 1.048 55 I CA -0.430 60.876 61.300 0.011 0.000 1.062 55 I CB 2.255 40.184 38.000 -0.119 0.000 1.238 55 I HN 0.686 nan 8.210 nan 0.000 0.426 56 K N 5.624 125.966 120.400 -0.098 0.000 2.221 56 K HA 0.732 5.052 4.320 -0.000 0.000 0.258 56 K C -1.542 174.982 176.600 -0.125 0.000 0.944 56 K CA -0.548 55.676 56.287 -0.106 0.000 0.823 56 K CB 1.918 34.311 32.500 -0.180 0.000 1.113 56 K HN 0.381 nan 8.250 nan 0.000 0.431 57 V N 4.960 124.827 119.914 -0.077 0.000 2.409 57 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 57 V C -0.534 175.527 176.094 -0.055 0.000 1.020 57 V CA -0.846 61.413 62.300 -0.069 0.000 0.848 57 V CB 1.465 33.261 31.823 -0.044 0.000 0.990 57 V HN 0.766 nan 8.190 nan 0.000 0.430 58 R N 3.148 123.611 120.500 -0.062 0.000 2.437 58 R HA 0.772 5.112 4.340 -0.000 0.000 0.310 58 R C 0.185 176.467 176.300 -0.029 0.000 0.955 58 R CA -0.269 55.806 56.100 -0.041 0.000 0.851 58 R CB 1.997 32.268 30.300 -0.049 0.000 1.161 58 R HN 1.110 nan 8.270 nan 0.000 0.446 59 G N 1.942 110.733 108.800 -0.015 0.000 2.515 59 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 59 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 59 G C -1.240 173.660 174.900 0.001 0.000 1.274 59 G CA -1.052 44.044 45.100 -0.007 0.000 0.874 59 G HN 0.533 nan 8.290 nan 0.000 0.631 60 K N 0.297 120.702 120.400 0.008 0.000 2.402 60 K HA 0.554 4.874 4.320 -0.000 0.000 0.285 60 K C 0.328 176.946 176.600 0.030 0.000 1.054 60 K CA 0.584 56.882 56.287 0.019 0.000 1.001 60 K CB 0.037 32.549 32.500 0.020 0.000 0.946 60 K HN 1.635 nan 8.250 nan 0.000 0.473 61 A N 4.549 127.393 122.820 0.040 0.000 2.539 61 A HA 0.318 4.638 4.320 -0.000 0.000 0.296 61 A C -2.096 175.549 177.584 0.102 0.000 1.073 61 A CA -0.775 51.299 52.037 0.062 0.000 0.700 61 A CB 0.859 19.877 19.000 0.029 0.000 1.296 61 A HN 0.754 nan 8.150 nan 0.000 0.405 62 Y N 1.878 122.179 120.300 0.001 0.000 2.335 62 Y HA 0.714 5.264 4.550 -0.000 0.000 0.339 62 Y C -0.744 175.160 175.900 0.007 0.000 0.987 62 Y CA -0.464 57.639 58.100 0.005 0.000 1.140 62 Y CB 0.688 39.153 38.460 0.007 0.000 1.173 62 Y HN 0.524 nan 8.280 nan 0.000 0.486 63 I N 6.328 126.672 120.570 -0.378 0.000 2.509 63 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 63 I C -1.034 174.866 176.117 -0.362 0.000 1.020 63 I CA -0.815 60.341 61.300 -0.240 0.000 1.088 63 I CB 2.102 40.023 38.000 -0.133 0.000 1.267 63 I HN 0.533 nan 8.210 nan 0.000 0.430 64 Q N 4.333 124.021 119.800 -0.186 0.000 2.353 64 Q HA 0.617 4.957 4.340 -0.000 0.000 0.268 64 Q C -0.618 175.316 176.000 -0.111 0.000 1.045 64 Q CA -0.787 54.931 55.803 -0.142 0.000 0.811 64 Q CB 2.945 31.663 28.738 -0.034 0.000 1.305 64 Q HN 0.790 nan 8.270 nan 0.000 0.447 65 T N -2.537 111.933 114.554 -0.140 0.000 2.742 65 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 65 T C 0.675 175.237 174.700 -0.230 0.000 1.025 65 T CA -0.886 61.087 62.100 -0.213 0.000 1.020 65 T CB 1.415 70.159 68.868 -0.207 0.000 1.317 65 T HN 0.657 nan 8.240 nan 0.000 0.538 66 R N -0.502 119.806 120.500 -0.320 0.000 2.159 66 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 66 R C 1.513 177.782 176.300 -0.052 0.000 1.131 66 R CA 1.557 57.524 56.100 -0.222 0.000 0.982 66 R CB -0.469 29.683 30.300 -0.247 0.000 0.868 66 R HN 0.663 nan 8.270 nan 0.000 0.453 67 H N -1.209 117.820 119.070 -0.068 0.000 2.548 67 H HA 0.264 4.820 4.556 -0.000 0.000 0.268 67 H C 1.122 176.420 175.328 -0.050 0.000 0.975 67 H CA 0.849 56.867 56.048 -0.051 0.000 1.195 67 H CB 0.460 30.196 29.762 -0.044 0.000 1.397 67 H HN 0.499 nan 8.280 nan 0.000 0.572 68 G N -0.655 108.167 108.800 0.038 0.000 2.280 68 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.277 68 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.277 68 G C -1.365 173.499 174.900 -0.060 0.000 1.288 68 G CA -0.322 44.777 45.100 -0.002 0.000 1.075 68 G HN 0.132 nan 8.290 nan 0.000 0.480 69 V N 0.610 120.474 119.914 -0.083 0.000 2.667 69 V HA 0.808 4.928 4.120 -0.000 0.000 0.308 69 V C -0.003 175.985 176.094 -0.178 0.000 1.048 69 V CA -0.469 61.709 62.300 -0.204 0.000 0.928 69 V CB 1.693 33.398 31.823 -0.197 0.000 1.004 69 V HN 0.930 nan 8.190 nan 0.000 0.444 70 I N 3.223 123.633 120.570 -0.266 0.000 2.529 70 I HA 0.475 4.645 4.170 -0.000 0.000 0.284 70 I C -0.817 175.191 176.117 -0.181 0.000 1.088 70 I CA -0.051 61.153 61.300 -0.160 0.000 1.062 70 I CB 1.260 39.205 38.000 -0.091 0.000 1.218 70 I HN 0.826 nan 8.210 nan 0.000 0.442 71 E N 6.552 126.707 120.200 -0.076 0.000 2.224 71 E HA 0.743 5.093 4.350 -0.000 0.000 0.265 71 E C -1.467 175.166 176.600 0.055 0.000 0.878 71 E CA -0.264 56.160 56.400 0.039 0.000 0.759 71 E CB 1.821 31.657 29.700 0.226 0.000 1.164 71 E HN 0.595 nan 8.360 nan 0.000 0.414 72 S N 0.000 115.735 115.700 0.059 0.000 2.498 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 72 S CA 0.000 58.228 58.200 0.047 0.000 1.107 72 S CB 0.000 63.218 63.200 0.030 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517