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 1c9s_1_I DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE 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 0.000 174.717 174.600 0.196 0.000 0.000 7 S CA 0.000 58.285 58.200 0.142 0.000 0.000 7 S CB 0.000 63.291 63.200 0.151 0.000 0.000 8 D N 1.506 122.035 120.400 0.213 0.000 2.358 8 D HA 0.588 5.229 4.640 0.001 0.000 0.244 8 D C -0.294 176.151 176.300 0.242 0.000 1.163 8 D CA 0.431 54.539 54.000 0.181 0.000 0.945 8 D CB 0.702 41.595 40.800 0.156 0.000 1.152 8 D HN 0.432 nan 8.370 nan 0.000 0.451 9 F N -1.751 118.217 119.950 0.030 0.000 2.613 9 F HA 0.575 5.103 4.527 0.001 0.000 0.310 9 F C -1.358 174.383 175.800 -0.097 0.000 1.085 9 F CA -1.077 56.874 58.000 -0.082 0.000 0.945 9 F CB 0.744 39.708 39.000 -0.060 0.000 1.298 9 F HN -0.019 nan 8.300 nan 0.000 0.455 10 V N 2.603 122.493 119.914 -0.040 0.000 2.581 10 V HA 0.613 4.734 4.120 0.001 0.000 0.303 10 V C -0.481 175.681 176.094 0.114 0.000 1.041 10 V CA -0.966 61.290 62.300 -0.074 0.000 0.907 10 V CB 1.595 33.332 31.823 -0.143 0.000 0.994 10 V HN 0.772 nan 8.190 nan 0.000 0.442 11 V N 5.662 125.639 119.914 0.106 0.000 2.394 11 V HA 0.532 4.653 4.120 0.001 0.000 0.282 11 V C -0.409 175.728 176.094 0.071 0.000 1.031 11 V CA -0.282 62.096 62.300 0.131 0.000 0.881 11 V CB 1.390 33.313 31.823 0.166 0.000 0.982 11 V HN 0.692 nan 8.190 nan 0.000 0.451 12 I N 4.922 125.528 120.570 0.060 0.000 2.468 12 I HA 0.453 4.623 4.170 0.001 0.000 0.285 12 I C -0.264 175.889 176.117 0.060 0.000 1.039 12 I CA -0.296 61.034 61.300 0.049 0.000 1.074 12 I CB 1.747 39.754 38.000 0.013 0.000 1.228 12 I HN 0.487 nan 8.210 nan 0.000 0.436 13 K N 5.683 126.138 120.400 0.091 0.000 2.339 13 K HA 0.772 5.092 4.320 0.001 0.000 0.264 13 K C -0.437 176.202 176.600 0.064 0.000 0.986 13 K CA -0.582 55.748 56.287 0.072 0.000 0.866 13 K CB 1.353 33.897 32.500 0.072 0.000 1.103 13 K HN 0.733 nan 8.250 nan 0.000 0.441 14 A N 5.453 128.293 122.820 0.033 0.000 2.491 14 A HA 0.152 4.472 4.320 0.001 0.000 0.261 14 A C 0.629 178.227 177.584 0.023 0.000 1.101 14 A CA -0.133 51.919 52.037 0.025 0.000 0.772 14 A CB -0.121 18.885 19.000 0.010 0.000 1.043 14 A HN 0.947 nan 8.150 nan 0.000 0.501 15 L N 1.750 122.991 121.223 0.031 0.000 2.607 15 L HA 0.194 4.535 4.340 0.001 0.000 0.228 15 L C 0.916 177.795 176.870 0.015 0.000 1.123 15 L CA 0.314 55.169 54.840 0.025 0.000 0.890 15 L CB -0.504 41.581 42.059 0.044 0.000 1.103 15 L HN 0.960 nan 8.230 nan 0.000 0.468 16 E N -2.172 118.035 120.200 0.011 0.000 2.447 16 E HA 0.271 4.622 4.350 0.001 0.000 0.279 16 E C -1.505 175.097 176.600 0.003 0.000 1.053 16 E CA -0.972 55.432 56.400 0.006 0.000 0.840 16 E CB 1.062 30.766 29.700 0.007 0.000 1.409 16 E HN -0.235 nan 8.360 nan 0.000 0.461 17 D N -0.198 120.202 120.400 0.000 0.000 2.362 17 D HA 0.340 4.981 4.640 0.001 0.000 0.242 17 D C 0.835 177.133 176.300 -0.004 0.000 1.132 17 D CA 1.511 55.510 54.000 -0.002 0.000 0.907 17 D CB 1.067 41.865 40.800 -0.002 0.000 1.195 17 D HN 0.830 nan 8.370 nan 0.000 0.429 18 G N 0.617 109.413 108.800 -0.007 0.000 2.198 18 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 18 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 18 G C 0.336 175.227 174.900 -0.016 0.000 1.025 18 G CA 0.091 45.184 45.100 -0.012 0.000 0.769 18 G HN 0.457 nan 8.290 nan 0.000 0.507 19 V N 0.370 120.275 119.914 -0.014 0.000 2.673 19 V HA 0.129 4.249 4.120 0.001 0.000 0.303 19 V C 0.854 176.927 176.094 -0.036 0.000 1.046 19 V CA 0.451 62.739 62.300 -0.019 0.000 1.126 19 V CB 0.783 32.600 31.823 -0.010 0.000 0.934 19 V HN 0.502 nan 8.190 nan 0.000 0.487 20 N N 3.241 121.910 118.700 -0.051 0.000 2.446 20 N HA 0.446 5.186 4.740 0.001 0.000 0.265 20 N C -1.125 174.321 175.510 -0.106 0.000 0.975 20 N CA -0.630 52.370 53.050 -0.084 0.000 0.928 20 N CB 2.061 40.491 38.487 -0.095 0.000 1.160 20 N HN 0.413 nan 8.380 nan 0.000 0.495 21 V N 4.313 124.162 119.914 -0.108 0.000 2.348 21 V HA 0.355 4.475 4.120 0.001 0.000 0.270 21 V C 0.173 176.162 176.094 -0.176 0.000 1.037 21 V CA -0.430 61.800 62.300 -0.117 0.000 0.872 21 V CB 0.503 32.284 31.823 -0.069 0.000 1.002 21 V HN 0.565 nan 8.190 nan 0.000 0.464 22 I N 4.193 124.611 120.570 -0.253 0.000 2.354 22 I HA 0.540 4.710 4.170 0.001 0.000 0.292 22 I C 0.916 176.826 176.117 -0.344 0.000 0.989 22 I CA -0.261 60.800 61.300 -0.398 0.000 1.188 22 I CB 1.638 39.216 38.000 -0.704 0.000 1.342 22 I HN 0.665 nan 8.210 nan 0.000 0.457 23 G N 6.818 115.402 108.800 -0.361 0.000 2.325 23 G HA2 0.589 4.549 3.960 0.001 0.000 0.298 23 G HA3 0.589 4.549 3.960 0.001 0.000 0.298 23 G C -0.805 173.900 174.900 -0.325 0.000 1.134 23 G CA -0.364 44.534 45.100 -0.338 0.000 0.876 23 G HN 0.299 nan 8.290 nan 0.000 0.452 24 L N 1.931 123.160 121.223 0.010 0.000 2.307 24 L HA 0.382 4.722 4.340 0.001 0.000 0.282 24 L C 1.222 178.297 176.870 0.341 0.000 1.051 24 L CA -0.479 54.479 54.840 0.196 0.000 0.804 24 L CB 1.741 43.914 42.059 0.190 0.000 1.197 24 L HN 0.656 nan 8.230 nan 0.000 0.431 25 T N 0.338 115.122 114.554 0.382 0.000 2.867 25 T HA 0.152 4.502 4.350 0.001 0.000 0.297 25 T C 0.387 175.194 174.700 0.178 0.000 0.989 25 T CA -0.576 61.706 62.100 0.303 0.000 1.159 25 T CB 0.169 69.168 68.868 0.218 0.000 0.928 25 T HN 0.544 nan 8.240 nan 0.000 0.538 26 R N 2.030 122.608 120.500 0.129 0.000 2.537 26 R HA 0.484 4.824 4.340 0.001 0.000 0.280 26 R C 0.821 177.141 176.300 0.032 0.000 1.058 26 R CA 1.119 57.256 56.100 0.061 0.000 1.057 26 R CB -0.397 29.910 30.300 0.011 0.000 0.973 26 R HN 1.165 nan 8.270 nan 0.000 0.438 27 G N 1.267 110.081 108.800 0.024 0.000 2.315 27 G HA2 0.021 3.982 3.960 0.001 0.000 0.296 27 G HA3 0.021 3.982 3.960 0.001 0.000 0.296 27 G C -0.019 174.894 174.900 0.021 0.000 1.289 27 G CA -0.215 44.892 45.100 0.013 0.000 0.996 27 G HN 0.659 nan 8.290 nan 0.000 0.487 28 A N -0.930 121.900 122.820 0.017 0.000 2.015 28 A HA 0.279 4.599 4.320 0.001 0.000 0.219 28 A C 0.803 178.402 177.584 0.024 0.000 1.163 28 A CA 2.288 54.335 52.037 0.016 0.000 0.646 28 A CB -0.316 18.691 19.000 0.012 0.000 0.806 28 A HN 0.601 nan 8.150 nan 0.000 0.448 29 D N -0.717 119.702 120.400 0.033 0.000 2.198 29 D HA 0.487 5.127 4.640 0.001 0.000 0.247 29 D C -0.854 175.483 176.300 0.061 0.000 1.010 29 D CA 0.138 54.162 54.000 0.040 0.000 0.880 29 D CB 1.432 42.255 40.800 0.037 0.000 1.209 29 D HN -0.071 nan 8.370 nan 0.000 0.451 30 T N 2.211 116.803 114.554 0.063 0.000 2.912 30 T HA 0.493 4.844 4.350 0.001 0.000 0.326 30 T C 0.042 174.799 174.700 0.094 0.000 1.080 30 T CA -0.880 61.275 62.100 0.091 0.000 1.000 30 T CB 0.685 69.602 68.868 0.081 0.000 1.008 30 T HN 0.313 nan 8.240 nan 0.000 0.473 31 R N 1.146 121.733 120.500 0.144 0.000 2.817 31 R HA 0.653 4.994 4.340 0.001 0.000 0.268 31 R C -1.315 175.176 176.300 0.318 0.000 1.027 31 R CA -1.062 55.120 56.100 0.137 0.000 0.928 31 R CB 0.876 31.218 30.300 0.070 0.000 1.228 31 R HN 0.143 nan 8.270 nan 0.000 0.469 32 F N 2.347 122.323 119.950 0.044 0.000 2.456 32 F HA 0.165 4.693 4.527 0.001 0.000 0.358 32 F C 1.417 177.241 175.800 0.040 0.000 1.095 32 F CA -0.602 57.396 58.000 -0.002 0.000 1.216 32 F CB 0.470 39.453 39.000 -0.029 0.000 1.125 32 F HN 0.787 nan 8.300 nan 0.000 0.549 33 H N -0.812 118.394 119.070 0.227 0.000 2.874 33 H HA 0.266 4.823 4.556 0.001 0.000 0.264 33 H C -0.436 175.011 175.328 0.198 0.000 1.007 33 H CA 0.060 56.214 56.048 0.177 0.000 1.207 33 H CB 0.264 30.114 29.762 0.148 0.000 1.487 33 H HN 0.562 nan 8.280 nan 0.000 0.505 34 H N -0.159 118.761 119.070 -0.249 0.000 3.123 34 H HA 0.553 5.109 4.556 0.001 0.000 0.346 34 H C -1.704 173.513 175.328 -0.185 0.000 1.138 34 H CA -0.718 55.255 56.048 -0.124 0.000 1.273 34 H CB 1.806 31.539 29.762 -0.049 0.000 1.926 34 H HN 0.190 nan 8.280 nan 0.000 0.524 35 S N 3.431 118.698 115.700 -0.722 0.000 2.498 35 S HA 0.256 4.727 4.470 0.001 0.000 0.317 35 S C -0.653 173.558 174.600 -0.648 0.000 1.090 35 S CA -0.722 57.159 58.200 -0.532 0.000 1.089 35 S CB 1.272 64.294 63.200 -0.296 0.000 0.997 35 S HN 0.600 nan 8.310 nan 0.000 0.470 36 E N 2.721 122.730 120.200 -0.319 0.000 2.134 36 E HA 0.247 4.598 4.350 0.001 0.000 0.278 36 E C -0.524 176.028 176.600 -0.081 0.000 0.959 36 E CA -0.517 55.821 56.400 -0.103 0.000 0.783 36 E CB 0.671 30.431 29.700 0.100 0.000 1.095 36 E HN 0.419 nan 8.360 nan 0.000 0.399 37 K N 5.362 125.726 120.400 -0.059 0.000 2.227 37 K HA 0.316 4.636 4.320 0.001 0.000 0.280 37 K C -0.943 175.645 176.600 -0.020 0.000 1.041 37 K CA -0.450 55.811 56.287 -0.044 0.000 0.905 37 K CB 0.462 32.938 32.500 -0.039 0.000 1.068 37 K HN 0.582 nan 8.250 nan 0.000 0.470 38 L N 3.823 125.035 121.223 -0.019 0.000 2.346 38 L HA 0.346 4.687 4.340 0.001 0.000 0.276 38 L C -0.290 176.575 176.870 -0.007 0.000 1.006 38 L CA -1.060 53.776 54.840 -0.008 0.000 0.817 38 L CB 1.830 43.886 42.059 -0.005 0.000 1.272 38 L HN 0.668 nan 8.230 nan 0.000 0.421 39 D N 1.677 122.074 120.400 -0.004 0.000 2.388 39 D HA 0.150 4.790 4.640 0.001 0.000 0.254 39 D C -0.102 176.197 176.300 -0.002 0.000 1.111 39 D CA -0.537 53.461 54.000 -0.004 0.000 0.993 39 D CB 1.263 42.061 40.800 -0.004 0.000 1.118 39 D HN 0.278 nan 8.370 nan 0.000 0.502 40 K N -0.073 120.326 120.400 -0.002 0.000 2.491 40 K HA 0.130 4.451 4.320 0.001 0.000 0.279 40 K C 0.927 177.524 176.600 -0.004 0.000 1.026 40 K CA 0.969 57.255 56.287 -0.001 0.000 1.070 40 K CB -0.086 32.412 32.500 -0.002 0.000 0.887 40 K HN 0.612 nan 8.250 nan 0.000 0.481 41 G N 2.793 111.591 108.800 -0.004 0.000 2.225 41 G HA2 -0.276 3.684 3.960 0.001 0.000 0.254 41 G HA3 -0.276 3.684 3.960 0.001 0.000 0.254 41 G C -0.193 174.703 174.900 -0.006 0.000 0.988 41 G CA 0.316 45.410 45.100 -0.009 0.000 0.625 41 G HN 0.692 nan 8.290 nan 0.000 0.527 42 E N -0.266 119.933 120.200 -0.002 0.000 2.373 42 E HA 0.511 4.862 4.350 0.001 0.000 0.263 42 E C -0.241 176.362 176.600 0.005 0.000 1.073 42 E CA -0.223 56.176 56.400 -0.001 0.000 0.894 42 E CB 1.903 31.603 29.700 -0.001 0.000 1.008 42 E HN 0.145 nan 8.360 nan 0.000 0.420 43 V N 2.950 122.867 119.914 0.004 0.000 2.588 43 V HA 0.293 4.413 4.120 0.001 0.000 0.304 43 V C -0.948 175.150 176.094 0.008 0.000 1.042 43 V CA -0.811 61.496 62.300 0.012 0.000 0.877 43 V CB 1.644 33.474 31.823 0.013 0.000 0.996 43 V HN 0.410 nan 8.190 nan 0.000 0.425 44 L N 6.390 127.621 121.223 0.013 0.000 2.333 44 L HA 0.697 5.037 4.340 0.001 0.000 0.280 44 L C -0.781 176.098 176.870 0.014 0.000 1.004 44 L CA 0.057 54.900 54.840 0.005 0.000 0.820 44 L CB 1.462 43.522 42.059 0.002 0.000 1.247 44 L HN 0.574 nan 8.230 nan 0.000 0.416 45 I N 5.418 125.987 120.570 -0.002 0.000 2.328 45 I HA 0.705 4.876 4.170 0.001 0.000 0.287 45 I C -0.070 176.040 176.117 -0.011 0.000 1.012 45 I CA -0.188 61.118 61.300 0.011 0.000 1.195 45 I CB 1.496 39.450 38.000 -0.076 0.000 1.350 45 I HN 0.713 nan 8.210 nan 0.000 0.464 46 A N 6.007 128.842 122.820 0.025 0.000 2.371 46 A HA 0.665 4.986 4.320 0.001 0.000 0.311 46 A C -0.624 176.937 177.584 -0.037 0.000 1.068 46 A CA -0.628 51.390 52.037 -0.031 0.000 0.744 46 A CB 1.173 20.131 19.000 -0.070 0.000 1.239 46 A HN 0.673 nan 8.150 nan 0.000 0.435 47 Q N 0.514 120.295 119.800 -0.032 0.000 2.260 47 Q HA 0.472 4.813 4.340 0.001 0.000 0.238 47 Q C -1.176 174.737 176.000 -0.145 0.000 0.948 47 Q CA -0.248 55.550 55.803 -0.008 0.000 0.895 47 Q CB 1.034 29.812 28.738 0.066 0.000 1.218 47 Q HN 0.654 nan 8.270 nan 0.000 0.470 48 F N 0.726 120.728 119.950 0.087 0.000 2.429 48 F HA 0.232 4.760 4.527 0.001 0.000 0.348 48 F C 1.035 176.874 175.800 0.066 0.000 1.109 48 F CA 0.045 58.087 58.000 0.069 0.000 1.232 48 F CB 0.958 39.985 39.000 0.046 0.000 1.157 48 F HN 0.478 nan 8.300 nan 0.000 0.564 49 T N -2.111 112.598 114.554 0.260 0.000 2.778 49 T HA 0.262 4.613 4.350 0.001 0.000 0.293 49 T C 0.707 175.466 174.700 0.097 0.000 1.144 49 T CA -0.756 61.438 62.100 0.158 0.000 1.010 49 T CB 1.387 70.344 68.868 0.149 0.000 1.325 49 T HN 0.656 nan 8.240 nan 0.000 0.515 50 E N -0.425 119.797 120.200 0.036 0.000 2.171 50 E HA -0.246 4.104 4.350 0.001 0.000 0.197 50 E C 1.291 177.731 176.600 -0.266 0.000 0.997 50 E CA 1.715 58.044 56.400 -0.119 0.000 0.810 50 E CB -0.151 29.442 29.700 -0.178 0.000 0.738 50 E HN 0.753 nan 8.360 nan 0.000 0.467 51 H N -1.713 117.354 119.070 -0.005 0.000 2.639 51 H HA 0.191 4.748 4.556 0.001 0.000 0.267 51 H C -0.225 175.110 175.328 0.012 0.000 0.958 51 H CA 0.794 56.798 56.048 -0.074 0.000 1.221 51 H CB 1.008 30.634 29.762 -0.226 0.000 1.446 51 H HN -0.113 nan 8.280 nan 0.000 0.512 52 T N 0.060 114.753 114.554 0.232 0.000 2.809 52 T HA 0.211 4.561 4.350 0.001 0.000 0.296 52 T C 0.500 175.408 174.700 0.346 0.000 1.015 52 T CA -0.406 61.903 62.100 0.347 0.000 0.954 52 T CB 1.276 70.365 68.868 0.368 0.000 0.950 52 T HN 0.288 nan 8.240 nan 0.000 0.450 53 S N 1.037 116.915 115.700 0.295 0.000 2.559 53 S HA 0.660 5.131 4.470 0.001 0.000 0.226 53 S C 0.432 175.166 174.600 0.224 0.000 1.000 53 S CA -0.360 57.971 58.200 0.218 0.000 0.948 53 S CB 0.465 63.707 63.200 0.071 0.000 0.870 53 S HN 0.874 nan 8.310 nan 0.000 0.497 54 A N 0.833 123.865 122.820 0.352 0.000 2.589 54 A HA 0.763 5.083 4.320 0.001 0.000 0.296 54 A C -1.514 176.222 177.584 0.252 0.000 1.062 54 A CA -0.732 51.508 52.037 0.338 0.000 0.686 54 A CB 0.960 20.062 19.000 0.170 0.000 1.282 54 A HN 0.377 nan 8.150 nan 0.000 0.404 55 I N 1.235 121.923 120.570 0.197 0.000 2.499 55 I HA 0.460 4.630 4.170 0.001 0.000 0.288 55 I C -0.311 175.800 176.117 -0.011 0.000 1.048 55 I CA -0.480 60.832 61.300 0.021 0.000 1.062 55 I CB 2.313 40.262 38.000 -0.086 0.000 1.238 55 I HN 0.706 nan 8.210 nan 0.000 0.426 56 K N 5.748 126.088 120.400 -0.100 0.000 2.292 56 K HA 0.727 5.047 4.320 0.001 0.000 0.257 56 K C -1.623 174.904 176.600 -0.121 0.000 0.940 56 K CA -0.525 55.702 56.287 -0.101 0.000 0.811 56 K CB 2.007 34.418 32.500 -0.149 0.000 1.120 56 K HN 0.395 nan 8.250 nan 0.000 0.428 57 V N 4.437 124.308 119.914 -0.072 0.000 2.459 57 V HA 0.509 4.630 4.120 0.001 0.000 0.295 57 V C -0.435 175.631 176.094 -0.047 0.000 1.029 57 V CA -0.816 61.446 62.300 -0.064 0.000 0.874 57 V CB 1.466 33.263 31.823 -0.043 0.000 0.985 57 V HN 0.772 nan 8.190 nan 0.000 0.438 58 R N 2.712 123.182 120.500 -0.049 0.000 2.532 58 R HA 0.699 5.040 4.340 0.001 0.000 0.297 58 R C -0.117 176.170 176.300 -0.021 0.000 0.984 58 R CA 0.441 56.525 56.100 -0.028 0.000 0.884 58 R CB 1.823 32.106 30.300 -0.029 0.000 1.182 58 R HN 1.183 nan 8.270 nan 0.000 0.442 59 G N 2.564 111.359 108.800 -0.009 0.000 2.479 59 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 59 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 59 G C -1.533 173.369 174.900 0.003 0.000 1.295 59 G CA -0.926 44.172 45.100 -0.003 0.000 0.922 59 G HN 0.547 nan 8.290 nan 0.000 0.582 60 K N 0.278 120.684 120.400 0.010 0.000 2.349 60 K HA 0.626 4.947 4.320 0.001 0.000 0.288 60 K C 0.177 176.795 176.600 0.031 0.000 1.058 60 K CA 0.396 56.696 56.287 0.020 0.000 0.953 60 K CB 0.395 32.909 32.500 0.023 0.000 0.997 60 K HN 1.581 nan 8.250 nan 0.000 0.477 61 A N 4.288 127.133 122.820 0.042 0.000 2.589 61 A HA 0.264 4.584 4.320 0.001 0.000 0.296 61 A C -2.151 175.493 177.584 0.100 0.000 1.062 61 A CA -0.734 51.342 52.037 0.066 0.000 0.686 61 A CB 0.701 19.723 19.000 0.036 0.000 1.282 61 A HN 0.719 nan 8.150 nan 0.000 0.404 62 Y N 1.599 121.898 120.300 -0.003 0.000 2.327 62 Y HA 0.690 5.240 4.550 0.000 0.000 0.336 62 Y C -0.394 175.505 175.900 -0.001 0.000 1.035 62 Y CA -0.070 58.030 58.100 -0.000 0.000 1.165 62 Y CB 0.720 39.181 38.460 0.002 0.000 1.181 62 Y HN 0.537 nan 8.280 nan 0.000 0.494 63 I N 5.749 126.218 120.570 -0.167 0.000 2.545 63 I HA 0.357 4.527 4.170 0.001 0.000 0.292 63 I C -1.102 174.928 176.117 -0.145 0.000 1.040 63 I CA -0.802 60.445 61.300 -0.088 0.000 1.068 63 I CB 2.149 40.101 38.000 -0.079 0.000 1.251 63 I HN 0.502 nan 8.210 nan 0.000 0.424 64 Q N 4.107 123.878 119.800 -0.047 0.000 2.353 64 Q HA 0.644 4.985 4.340 0.001 0.000 0.268 64 Q C -0.620 175.319 176.000 -0.101 0.000 1.045 64 Q CA -0.824 54.946 55.803 -0.056 0.000 0.811 64 Q CB 2.857 31.612 28.738 0.028 0.000 1.305 64 Q HN 0.781 nan 8.270 nan 0.000 0.447 65 T N -2.520 111.948 114.554 -0.143 0.000 2.742 65 T HA 0.384 4.735 4.350 0.001 0.000 0.282 65 T C 0.589 175.135 174.700 -0.256 0.000 1.025 65 T CA -0.875 61.081 62.100 -0.240 0.000 1.020 65 T CB 1.441 70.166 68.868 -0.238 0.000 1.317 65 T HN 0.650 nan 8.240 nan 0.000 0.538 66 R N -0.527 119.757 120.500 -0.360 0.000 2.152 66 R HA -0.085 4.255 4.340 0.001 0.000 0.232 66 R C 1.218 177.449 176.300 -0.115 0.000 1.117 66 R CA 1.287 57.232 56.100 -0.259 0.000 0.981 66 R CB -0.383 29.730 30.300 -0.312 0.000 0.870 66 R HN 0.666 nan 8.270 nan 0.000 0.451 67 H N -0.839 118.195 119.070 -0.060 0.000 2.533 67 H HA 0.311 4.868 4.556 0.001 0.000 0.271 67 H C 0.975 176.276 175.328 -0.046 0.000 1.000 67 H CA 0.713 56.734 56.048 -0.044 0.000 1.149 67 H CB 0.236 29.977 29.762 -0.036 0.000 1.375 67 H HN 0.479 nan 8.280 nan 0.000 0.582 68 G N -0.328 108.484 108.800 0.021 0.000 2.396 68 G HA2 -0.153 3.807 3.960 0.001 0.000 0.254 68 G HA3 -0.153 3.807 3.960 0.001 0.000 0.254 68 G C -1.144 173.723 174.900 -0.056 0.000 1.248 68 G CA -0.414 44.682 45.100 -0.006 0.000 1.033 68 G HN 0.150 nan 8.290 nan 0.000 0.502 69 V N 0.523 120.386 119.914 -0.085 0.000 2.644 69 V HA 0.786 4.907 4.120 0.001 0.000 0.295 69 V C 0.557 176.538 176.094 -0.189 0.000 1.053 69 V CA 0.127 62.305 62.300 -0.202 0.000 0.987 69 V CB 1.403 33.059 31.823 -0.278 0.000 1.006 69 V HN 0.955 nan 8.190 nan 0.000 0.472 70 I N 2.441 122.862 120.570 -0.249 0.000 3.006 70 I HA 0.538 4.708 4.170 0.001 0.000 0.306 70 I C -1.029 174.956 176.117 -0.219 0.000 1.250 70 I CA -0.288 60.906 61.300 -0.177 0.000 0.996 70 I CB 2.618 40.561 38.000 -0.094 0.000 1.261 70 I HN 0.661 nan 8.210 nan 0.000 0.442 71 E N 3.562 123.681 120.200 -0.135 0.000 2.224 71 E HA 0.403 4.754 4.350 0.001 0.000 0.265 71 E C -1.132 175.446 176.600 -0.037 0.000 0.878 71 E CA -0.726 55.620 56.400 -0.090 0.000 0.759 71 E CB 1.846 31.519 29.700 -0.045 0.000 1.164 71 E HN 0.606 nan 8.360 nan 0.000 0.414 72 S N 2.520 118.208 115.700 -0.021 0.000 2.617 72 S HA 0.387 4.858 4.470 0.001 0.000 0.269 72 S C -0.063 174.540 174.600 0.004 0.000 1.292 72 S CA -0.801 57.394 58.200 -0.009 0.000 1.010 72 S CB 1.278 64.473 63.200 -0.009 0.000 0.944 72 S HN 0.446 nan 8.310 nan 0.000 0.536 73 E N -0.038 120.165 120.200 0.004 0.000 2.248 73 E HA 0.555 4.905 4.350 0.001 0.000 0.267 73 E C 0.218 176.823 176.600 0.007 0.000 0.877 73 E CA -0.930 55.475 56.400 0.009 0.000 0.759 73 E CB 1.961 31.666 29.700 0.008 0.000 1.182 73 E HN 0.774 nan 8.360 nan 0.000 0.418 74 G N 1.924 110.729 108.800 0.008 0.000 2.525 74 G HA2 0.258 4.219 3.960 0.001 0.000 0.287 74 G HA3 0.258 4.219 3.960 0.001 0.000 0.287 74 G C -0.181 174.723 174.900 0.008 0.000 1.350 74 G CA -0.517 44.587 45.100 0.007 0.000 1.039 74 G HN 0.332 nan 8.290 nan 0.000 0.513 75 K N 0.000 120.405 120.400 0.008 0.000 2.780 75 K HA 0.000 4.321 4.320 0.001 0.000 0.191 75 K CA 0.000 56.291 56.287 0.008 0.000 0.838 75 K CB 0.000 32.505 32.500 0.008 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543