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 1gtn_1_D 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 0.000 174.711 174.600 0.186 0.000 0.000 7 S CA 0.000 58.276 58.200 0.127 0.000 0.000 7 S CB 0.000 63.281 63.200 0.135 0.000 0.000 8 D N 2.235 122.750 120.400 0.192 0.000 2.361 8 D HA 0.563 5.204 4.640 0.002 0.000 0.239 8 D C 0.004 176.453 176.300 0.249 0.000 1.200 8 D CA 0.610 54.704 54.000 0.157 0.000 0.915 8 D CB 0.512 41.397 40.800 0.141 0.000 1.170 8 D HN 0.445 nan 8.370 nan 0.000 0.444 9 F N -1.425 118.555 119.950 0.051 0.000 2.664 9 F HA 0.586 5.114 4.527 0.002 0.000 0.317 9 F C -1.095 174.648 175.800 -0.096 0.000 1.108 9 F CA -1.251 56.705 58.000 -0.075 0.000 0.957 9 F CB 0.854 39.819 39.000 -0.057 0.000 1.365 9 F HN 0.093 nan 8.300 nan 0.000 0.475 10 V N -0.038 119.940 119.914 0.107 0.000 2.735 10 V HA 0.860 4.982 4.120 0.002 0.000 0.310 10 V C -1.420 174.788 176.094 0.191 0.000 1.061 10 V CA -0.985 61.334 62.300 0.030 0.000 0.913 10 V CB 1.251 33.024 31.823 -0.083 0.000 1.005 10 V HN 0.883 nan 8.190 nan 0.000 0.428 11 V N 5.666 125.679 119.914 0.165 0.000 2.394 11 V HA 0.564 4.685 4.120 0.002 0.000 0.282 11 V C -0.144 175.995 176.094 0.076 0.000 1.031 11 V CA -0.210 62.178 62.300 0.147 0.000 0.881 11 V CB 1.287 33.222 31.823 0.187 0.000 0.982 11 V HN 0.817 nan 8.190 nan 0.000 0.451 12 I N 5.179 125.784 120.570 0.059 0.000 2.468 12 I HA 0.415 4.586 4.170 0.002 0.000 0.284 12 I C -0.191 175.961 176.117 0.059 0.000 1.038 12 I CA -0.364 60.965 61.300 0.048 0.000 1.083 12 I CB 1.537 39.546 38.000 0.015 0.000 1.223 12 I HN 0.479 nan 8.210 nan 0.000 0.443 13 K N 5.619 126.078 120.400 0.098 0.000 2.240 13 K HA 0.700 5.021 4.320 0.002 0.000 0.271 13 K C -0.247 176.393 176.600 0.067 0.000 1.018 13 K CA -0.520 55.815 56.287 0.080 0.000 0.874 13 K CB 1.433 33.991 32.500 0.096 0.000 1.098 13 K HN 0.695 nan 8.250 nan 0.000 0.458 14 A N 4.974 127.815 122.820 0.035 0.000 2.444 14 A HA 0.128 4.449 4.320 0.002 0.000 0.273 14 A C 0.414 178.012 177.584 0.022 0.000 1.136 14 A CA -0.317 51.735 52.037 0.025 0.000 0.799 14 A CB 0.066 19.072 19.000 0.011 0.000 1.081 14 A HN 0.744 nan 8.150 nan 0.000 0.509 15 L N 1.781 123.022 121.223 0.029 0.000 2.592 15 L HA 0.205 4.546 4.340 0.002 0.000 0.227 15 L C 0.995 177.872 176.870 0.011 0.000 1.127 15 L CA 1.035 55.888 54.840 0.021 0.000 0.884 15 L CB -1.287 40.794 42.059 0.037 0.000 1.065 15 L HN 0.936 nan 8.230 nan 0.000 0.457 16 E N -3.677 116.528 120.200 0.008 0.000 2.442 16 E HA 0.255 4.606 4.350 0.002 0.000 0.278 16 E C -1.418 175.182 176.600 0.001 0.000 1.082 16 E CA -0.934 55.468 56.400 0.004 0.000 0.861 16 E CB 0.593 30.296 29.700 0.005 0.000 1.462 16 E HN -0.255 nan 8.360 nan 0.000 0.458 17 D N -0.385 120.014 120.400 -0.001 0.000 2.339 17 D HA 0.387 5.029 4.640 0.002 0.000 0.245 17 D C 0.861 177.158 176.300 -0.005 0.000 1.115 17 D CA 1.514 55.512 54.000 -0.004 0.000 0.917 17 D CB 1.146 41.944 40.800 -0.004 0.000 1.192 17 D HN 0.855 nan 8.370 nan 0.000 0.428 18 G N 0.446 109.240 108.800 -0.009 0.000 2.160 18 G HA2 -0.243 3.718 3.960 0.002 0.000 0.251 18 G HA3 -0.243 3.718 3.960 0.002 0.000 0.251 18 G C 0.372 175.262 174.900 -0.016 0.000 1.008 18 G CA 0.183 45.276 45.100 -0.013 0.000 0.724 18 G HN 0.458 nan 8.290 nan 0.000 0.514 19 V N -0.040 119.866 119.914 -0.014 0.000 2.872 19 V HA 0.247 4.368 4.120 0.002 0.000 0.307 19 V C 0.804 176.880 176.094 -0.030 0.000 1.072 19 V CA 0.391 62.681 62.300 -0.017 0.000 1.148 19 V CB 1.248 33.066 31.823 -0.008 0.000 0.954 19 V HN 0.473 nan 8.190 nan 0.000 0.490 20 N N 2.161 120.835 118.700 -0.043 0.000 2.399 20 N HA 0.502 5.243 4.740 0.002 0.000 0.280 20 N C -1.207 174.255 175.510 -0.080 0.000 1.008 20 N CA -0.451 52.559 53.050 -0.067 0.000 0.894 20 N CB 1.975 40.410 38.487 -0.086 0.000 1.273 20 N HN 0.429 nan 8.380 nan 0.000 0.486 21 V N 4.617 124.487 119.914 -0.072 0.000 2.333 21 V HA 0.402 4.524 4.120 0.002 0.000 0.274 21 V C -0.114 175.914 176.094 -0.109 0.000 1.028 21 V CA -0.412 61.842 62.300 -0.077 0.000 0.851 21 V CB 0.600 32.397 31.823 -0.043 0.000 1.000 21 V HN 0.584 nan 8.190 nan 0.000 0.456 22 I N 4.280 124.745 120.570 -0.175 0.000 2.378 22 I HA 0.551 4.722 4.170 0.002 0.000 0.291 22 I C 0.793 176.771 176.117 -0.231 0.000 0.992 22 I CA -0.373 60.764 61.300 -0.272 0.000 1.154 22 I CB 1.872 39.577 38.000 -0.491 0.000 1.315 22 I HN 0.659 nan 8.210 nan 0.000 0.448 23 G N 7.258 115.912 108.800 -0.243 0.000 2.322 23 G HA2 0.629 4.591 3.960 0.002 0.000 0.309 23 G HA3 0.629 4.591 3.960 0.002 0.000 0.309 23 G C -0.582 174.286 174.900 -0.054 0.000 1.121 23 G CA -0.503 44.496 45.100 -0.169 0.000 0.886 23 G HN 0.419 nan 8.290 nan 0.000 0.447 24 L N 1.984 123.323 121.223 0.193 0.000 2.325 24 L HA 0.409 4.750 4.340 0.002 0.000 0.279 24 L C 1.009 178.121 176.870 0.404 0.000 1.054 24 L CA -0.962 54.080 54.840 0.336 0.000 0.804 24 L CB 1.711 43.935 42.059 0.274 0.000 1.200 24 L HN 0.640 nan 8.230 nan 0.000 0.436 25 T N -0.290 114.492 114.554 0.379 0.000 2.888 25 T HA 0.139 4.490 4.350 0.002 0.000 0.301 25 T C 0.255 175.033 174.700 0.131 0.000 1.001 25 T CA -0.628 61.599 62.100 0.212 0.000 1.147 25 T CB 0.769 69.722 68.868 0.142 0.000 0.931 25 T HN 0.608 nan 8.240 nan 0.000 0.541 26 R N 1.968 122.516 120.500 0.080 0.000 2.623 26 R HA 0.472 4.813 4.340 0.002 0.000 0.271 26 R C 0.815 177.123 176.300 0.013 0.000 1.043 26 R CA 1.161 57.284 56.100 0.037 0.000 1.083 26 R CB -0.472 29.824 30.300 -0.007 0.000 0.974 26 R HN 1.188 nan 8.270 nan 0.000 0.436 27 G N 1.183 109.990 108.800 0.011 0.000 2.316 27 G HA2 0.017 3.978 3.960 0.002 0.000 0.349 27 G HA3 0.017 3.978 3.960 0.002 0.000 0.349 27 G C -0.042 174.865 174.900 0.011 0.000 1.274 27 G CA -0.173 44.928 45.100 0.002 0.000 1.018 27 G HN 0.701 nan 8.290 nan 0.000 0.486 28 A N -0.893 121.932 122.820 0.007 0.000 2.066 28 A HA 0.315 4.637 4.320 0.002 0.000 0.218 28 A C 0.744 178.336 177.584 0.014 0.000 1.157 28 A CA 2.087 54.129 52.037 0.008 0.000 0.670 28 A CB -0.256 18.746 19.000 0.004 0.000 0.804 28 A HN 0.583 nan 8.150 nan 0.000 0.453 29 D N -0.189 120.223 120.400 0.020 0.000 2.198 29 D HA 0.471 5.112 4.640 0.002 0.000 0.247 29 D C -0.860 175.464 176.300 0.041 0.000 1.010 29 D CA 0.177 54.191 54.000 0.024 0.000 0.880 29 D CB 1.493 42.305 40.800 0.021 0.000 1.209 29 D HN -0.021 nan 8.370 nan 0.000 0.451 30 T N 1.676 116.254 114.554 0.039 0.000 2.833 30 T HA 0.619 4.971 4.350 0.002 0.000 0.297 30 T C 0.156 174.883 174.700 0.045 0.000 1.015 30 T CA -0.927 61.214 62.100 0.067 0.000 0.963 30 T CB 1.162 70.071 68.868 0.069 0.000 0.955 30 T HN 0.460 nan 8.240 nan 0.000 0.449 31 R N 1.485 122.044 120.500 0.098 0.000 2.766 31 R HA 0.632 4.973 4.340 0.002 0.000 0.270 31 R C -1.481 174.992 176.300 0.287 0.000 1.035 31 R CA -1.183 54.934 56.100 0.029 0.000 0.911 31 R CB 1.060 31.352 30.300 -0.014 0.000 1.243 31 R HN 0.381 nan 8.270 nan 0.000 0.460 32 F N 1.410 121.404 119.950 0.073 0.000 2.427 32 F HA 0.218 4.746 4.527 0.000 0.000 0.352 32 F C 1.117 176.967 175.800 0.082 0.000 1.100 32 F CA -0.570 57.455 58.000 0.042 0.000 1.191 32 F CB 1.068 40.064 39.000 -0.007 0.000 1.128 32 F HN 0.859 nan 8.300 nan 0.000 0.533 33 H N -0.911 118.311 119.070 0.254 0.000 3.017 33 H HA 0.242 4.800 4.556 0.003 0.000 0.255 33 H C -0.178 175.267 175.328 0.195 0.000 0.990 33 H CA -0.042 56.117 56.048 0.184 0.000 1.205 33 H CB 0.538 30.394 29.762 0.156 0.000 1.460 33 H HN 0.570 nan 8.280 nan 0.000 0.478 34 H N 0.054 118.907 119.070 -0.362 0.000 3.038 34 H HA 0.428 4.986 4.556 0.003 0.000 0.362 34 H C -1.577 173.624 175.328 -0.212 0.000 1.167 34 H CA -0.602 55.323 56.048 -0.205 0.000 1.197 34 H CB 2.548 32.205 29.762 -0.175 0.000 1.840 34 H HN 0.192 nan 8.280 nan 0.000 0.540 35 S N 3.414 118.752 115.700 -0.603 0.000 2.707 35 S HA 0.190 4.662 4.470 0.002 0.000 0.312 35 S C -0.918 173.445 174.600 -0.396 0.000 1.116 35 S CA -0.674 57.311 58.200 -0.357 0.000 1.078 35 S CB 0.894 63.950 63.200 -0.241 0.000 0.997 35 S HN 0.636 nan 8.310 nan 0.000 0.477 36 E N 4.080 124.229 120.200 -0.084 0.000 2.115 36 E HA 0.289 4.640 4.350 0.002 0.000 0.282 36 E C -0.634 175.956 176.600 -0.017 0.000 0.987 36 E CA -0.269 56.163 56.400 0.053 0.000 0.797 36 E CB 0.531 30.340 29.700 0.182 0.000 1.086 36 E HN 0.476 nan 8.360 nan 0.000 0.397 37 K N 4.451 124.834 120.400 -0.029 0.000 2.276 37 K HA 0.316 4.637 4.320 0.002 0.000 0.283 37 K C -0.401 176.192 176.600 -0.011 0.000 1.044 37 K CA -0.419 55.851 56.287 -0.028 0.000 0.944 37 K CB 0.807 33.287 32.500 -0.033 0.000 1.012 37 K HN 0.540 nan 8.250 nan 0.000 0.472 38 L N 2.932 124.148 121.223 -0.012 0.000 2.329 38 L HA 0.324 4.665 4.340 0.002 0.000 0.279 38 L C -0.177 176.690 176.870 -0.006 0.000 1.014 38 L CA -0.988 53.848 54.840 -0.006 0.000 0.814 38 L CB 1.613 43.670 42.059 -0.003 0.000 1.257 38 L HN 0.494 nan 8.230 nan 0.000 0.424 39 D N 1.638 122.036 120.400 -0.004 0.000 2.294 39 D HA 0.137 4.779 4.640 0.002 0.000 0.250 39 D C -0.097 176.202 176.300 -0.002 0.000 1.058 39 D CA -0.551 53.447 54.000 -0.004 0.000 0.950 39 D CB 1.500 42.298 40.800 -0.005 0.000 1.158 39 D HN 0.279 nan 8.370 nan 0.000 0.453 40 K N 0.155 120.554 120.400 -0.002 0.000 2.473 40 K HA 0.118 4.440 4.320 0.002 0.000 0.277 40 K C 0.966 177.564 176.600 -0.004 0.000 1.052 40 K CA 1.061 57.347 56.287 -0.002 0.000 1.114 40 K CB -0.221 32.277 32.500 -0.003 0.000 0.869 40 K HN 0.598 nan 8.250 nan 0.000 0.481 41 G N 2.747 111.545 108.800 -0.003 0.000 2.234 41 G HA2 -0.258 3.703 3.960 0.002 0.000 0.235 41 G HA3 -0.258 3.703 3.960 0.002 0.000 0.235 41 G C -0.323 174.575 174.900 -0.004 0.000 0.997 41 G CA 0.155 45.251 45.100 -0.007 0.000 0.623 41 G HN 0.673 nan 8.290 nan 0.000 0.514 42 E N 0.103 120.302 120.200 -0.001 0.000 2.383 42 E HA 0.475 4.826 4.350 0.002 0.000 0.264 42 E C -0.238 176.365 176.600 0.005 0.000 1.050 42 E CA -0.180 56.220 56.400 -0.000 0.000 0.896 42 E CB 2.006 31.705 29.700 -0.001 0.000 0.982 42 E HN 0.125 nan 8.360 nan 0.000 0.424 43 V N 3.715 123.631 119.914 0.003 0.000 2.495 43 V HA 0.304 4.425 4.120 0.002 0.000 0.298 43 V C -0.726 175.368 176.094 -0.001 0.000 1.031 43 V CA -0.773 61.532 62.300 0.009 0.000 0.871 43 V CB 1.543 33.372 31.823 0.010 0.000 0.988 43 V HN 0.423 nan 8.190 nan 0.000 0.432 44 L N 6.636 127.861 121.223 0.003 0.000 2.341 44 L HA 0.713 5.055 4.340 0.002 0.000 0.278 44 L C -0.852 176.012 176.870 -0.010 0.000 1.005 44 L CA 0.075 54.909 54.840 -0.010 0.000 0.818 44 L CB 1.564 43.617 42.059 -0.010 0.000 1.259 44 L HN 0.574 nan 8.230 nan 0.000 0.418 45 I N 5.402 125.948 120.570 -0.039 0.000 2.382 45 I HA 0.729 4.900 4.170 0.002 0.000 0.285 45 I C -0.357 175.718 176.117 -0.069 0.000 1.007 45 I CA -0.311 60.956 61.300 -0.055 0.000 1.142 45 I CB 1.648 39.551 38.000 -0.162 0.000 1.289 45 I HN 0.744 nan 8.210 nan 0.000 0.453 46 A N 6.113 128.923 122.820 -0.017 0.000 2.374 46 A HA 0.681 5.002 4.320 0.002 0.000 0.305 46 A C -0.692 176.852 177.584 -0.068 0.000 1.053 46 A CA -0.587 51.415 52.037 -0.058 0.000 0.726 46 A CB 1.289 20.238 19.000 -0.085 0.000 1.229 46 A HN 0.671 nan 8.150 nan 0.000 0.431 47 Q N 0.380 120.147 119.800 -0.055 0.000 2.199 47 Q HA 0.552 4.893 4.340 0.002 0.000 0.232 47 Q C -1.166 174.739 176.000 -0.159 0.000 0.969 47 Q CA -0.340 55.451 55.803 -0.020 0.000 0.925 47 Q CB 0.998 29.779 28.738 0.070 0.000 1.198 47 Q HN 0.663 nan 8.270 nan 0.000 0.494 48 F N 0.435 120.437 119.950 0.087 0.000 2.375 48 F HA 0.346 4.874 4.527 0.002 0.000 0.333 48 F C 0.786 176.624 175.800 0.064 0.000 1.104 48 F CA -0.043 57.997 58.000 0.067 0.000 1.149 48 F CB 1.377 40.404 39.000 0.045 0.000 1.190 48 F HN 0.487 nan 8.300 nan 0.000 0.533 49 T N -2.466 112.238 114.554 0.250 0.000 2.754 49 T HA 0.244 4.596 4.350 0.002 0.000 0.296 49 T C 0.580 175.339 174.700 0.099 0.000 1.205 49 T CA -0.813 61.380 62.100 0.156 0.000 1.009 49 T CB 1.463 70.427 68.868 0.160 0.000 1.368 49 T HN 0.653 nan 8.240 nan 0.000 0.509 50 E N -0.378 119.845 120.200 0.038 0.000 2.160 50 E HA -0.229 4.122 4.350 0.002 0.000 0.195 50 E C 1.116 177.527 176.600 -0.315 0.000 0.991 50 E CA 1.618 57.931 56.400 -0.144 0.000 0.810 50 E CB -0.131 29.431 29.700 -0.230 0.000 0.742 50 E HN 0.740 nan 8.360 nan 0.000 0.466 51 H N -1.544 117.516 119.070 -0.017 0.000 2.654 51 H HA 0.211 4.768 4.556 0.002 0.000 0.264 51 H C -0.262 175.037 175.328 -0.049 0.000 0.954 51 H CA 0.737 56.728 56.048 -0.094 0.000 1.199 51 H CB 0.934 30.566 29.762 -0.217 0.000 1.446 51 H HN -0.106 nan 8.280 nan 0.000 0.516 52 T N -0.110 114.556 114.554 0.186 0.000 2.809 52 T HA 0.318 4.669 4.350 0.002 0.000 0.284 52 T C 0.495 175.382 174.700 0.312 0.000 0.992 52 T CA -0.474 61.797 62.100 0.286 0.000 0.957 52 T CB 1.578 70.652 68.868 0.342 0.000 0.942 52 T HN 0.287 nan 8.240 nan 0.000 0.439 53 S N 0.511 116.385 115.700 0.291 0.000 2.733 53 S HA 0.657 5.128 4.470 0.002 0.000 0.247 53 S C 0.260 175.013 174.600 0.255 0.000 1.043 53 S CA -0.283 58.060 58.200 0.239 0.000 1.066 53 S CB 0.466 63.720 63.200 0.090 0.000 1.045 53 S HN 0.991 nan 8.310 nan 0.000 0.586 54 A N 1.016 124.046 122.820 0.349 0.000 2.540 54 A HA 0.756 5.077 4.320 0.002 0.000 0.297 54 A C -1.383 176.348 177.584 0.246 0.000 1.056 54 A CA -0.673 51.550 52.037 0.309 0.000 0.700 54 A CB 0.973 20.084 19.000 0.185 0.000 1.280 54 A HN 0.405 nan 8.150 nan 0.000 0.398 55 I N 1.332 122.017 120.570 0.192 0.000 2.582 55 I HA 0.499 4.671 4.170 0.002 0.000 0.292 55 I C -0.312 175.807 176.117 0.004 0.000 1.066 55 I CA -0.620 60.704 61.300 0.039 0.000 1.053 55 I CB 2.426 40.397 38.000 -0.049 0.000 1.241 55 I HN 0.748 nan 8.210 nan 0.000 0.421 56 K N 5.448 125.803 120.400 -0.075 0.000 2.324 56 K HA 0.720 5.041 4.320 0.002 0.000 0.253 56 K C -1.796 174.739 176.600 -0.110 0.000 0.932 56 K CA -0.521 55.711 56.287 -0.090 0.000 0.799 56 K CB 2.223 34.631 32.500 -0.153 0.000 1.154 56 K HN 0.402 nan 8.250 nan 0.000 0.425 57 V N 4.514 124.385 119.914 -0.071 0.000 2.384 57 V HA 0.455 4.576 4.120 0.002 0.000 0.287 57 V C -0.323 175.739 176.094 -0.055 0.000 1.020 57 V CA -0.797 61.465 62.300 -0.064 0.000 0.850 57 V CB 1.337 33.136 31.823 -0.040 0.000 0.987 57 V HN 0.751 nan 8.190 nan 0.000 0.436 58 R N 2.806 123.270 120.500 -0.061 0.000 2.338 58 R HA 0.710 5.051 4.340 0.002 0.000 0.317 58 R C 0.367 176.650 176.300 -0.028 0.000 0.968 58 R CA 0.498 56.572 56.100 -0.044 0.000 0.849 58 R CB 1.698 31.965 30.300 -0.055 0.000 1.128 58 R HN 1.133 nan 8.270 nan 0.000 0.448 59 G N 2.191 110.982 108.800 -0.015 0.000 2.592 59 G HA2 -0.200 3.761 3.960 0.002 0.000 0.684 59 G HA3 -0.200 3.761 3.960 0.002 0.000 0.684 59 G C -1.259 173.642 174.900 0.002 0.000 1.291 59 G CA -0.907 44.190 45.100 -0.006 0.000 0.891 59 G HN 0.514 nan 8.290 nan 0.000 0.544 60 K N 0.433 120.838 120.400 0.009 0.000 2.292 60 K HA 0.612 4.934 4.320 0.002 0.000 0.290 60 K C 0.275 176.894 176.600 0.032 0.000 1.083 60 K CA 0.379 56.678 56.287 0.021 0.000 0.918 60 K CB 0.074 32.587 32.500 0.022 0.000 1.089 60 K HN 1.335 nan 8.250 nan 0.000 0.473 61 A N 4.096 126.941 122.820 0.042 0.000 2.498 61 A HA 0.338 4.659 4.320 0.002 0.000 0.298 61 A C -2.047 175.601 177.584 0.107 0.000 1.075 61 A CA -0.718 51.359 52.037 0.067 0.000 0.714 61 A CB 0.813 19.835 19.000 0.038 0.000 1.299 61 A HN 0.713 nan 8.150 nan 0.000 0.407 62 Y N 1.474 121.775 120.300 0.000 0.000 2.341 62 Y HA 0.643 5.194 4.550 0.002 0.000 0.340 62 Y C -0.574 175.329 175.900 0.006 0.000 0.997 62 Y CA -0.381 57.722 58.100 0.004 0.000 1.149 62 Y CB 0.651 39.114 38.460 0.005 0.000 1.171 62 Y HN 0.489 nan 8.280 nan 0.000 0.494 63 I N 6.083 126.509 120.570 -0.240 0.000 2.404 63 I HA 0.346 4.517 4.170 0.002 0.000 0.293 63 I C -0.828 175.150 176.117 -0.232 0.000 0.992 63 I CA -0.674 60.532 61.300 -0.158 0.000 1.149 63 I CB 1.747 39.687 38.000 -0.100 0.000 1.315 63 I HN 0.474 nan 8.210 nan 0.000 0.446 64 Q N 4.577 124.316 119.800 -0.102 0.000 2.322 64 Q HA 0.566 4.907 4.340 0.002 0.000 0.265 64 Q C -0.368 175.577 176.000 -0.091 0.000 0.985 64 Q CA -0.723 55.029 55.803 -0.085 0.000 0.849 64 Q CB 2.603 31.346 28.738 0.007 0.000 1.274 64 Q HN 0.781 nan 8.270 nan 0.000 0.449 65 T N -1.874 112.601 114.554 -0.131 0.000 2.858 65 T HA 0.367 4.718 4.350 0.002 0.000 0.285 65 T C 0.743 175.290 174.700 -0.254 0.000 1.052 65 T CA -0.809 61.159 62.100 -0.219 0.000 1.009 65 T CB 1.533 70.277 68.868 -0.207 0.000 1.241 65 T HN 0.665 nan 8.240 nan 0.000 0.542 66 R N -0.376 119.896 120.500 -0.378 0.000 2.154 66 R HA -0.176 4.165 4.340 0.002 0.000 0.248 66 R C 1.520 177.718 176.300 -0.169 0.000 1.155 66 R CA 1.982 57.892 56.100 -0.316 0.000 0.979 66 R CB -0.520 29.549 30.300 -0.387 0.000 0.869 66 R HN 0.706 nan 8.270 nan 0.000 0.452 67 H N -1.416 117.616 119.070 -0.062 0.000 2.539 67 H HA 0.333 4.890 4.556 0.002 0.000 0.267 67 H C 1.029 176.329 175.328 -0.046 0.000 0.982 67 H CA 0.767 56.788 56.048 -0.046 0.000 1.146 67 H CB 0.424 30.163 29.762 -0.038 0.000 1.382 67 H HN 0.471 nan 8.280 nan 0.000 0.577 68 G N -0.325 108.485 108.800 0.017 0.000 2.318 68 G HA2 -0.101 3.861 3.960 0.002 0.000 0.367 68 G HA3 -0.101 3.861 3.960 0.002 0.000 0.367 68 G C -1.434 173.428 174.900 -0.063 0.000 1.260 68 G CA -0.432 44.662 45.100 -0.010 0.000 1.055 68 G HN 0.106 nan 8.290 nan 0.000 0.484 69 V N 0.519 120.377 119.914 -0.092 0.000 2.427 69 V HA 0.739 4.861 4.120 0.002 0.000 0.286 69 V C 0.078 176.058 176.094 -0.190 0.000 1.034 69 V CA -0.332 61.839 62.300 -0.215 0.000 0.893 69 V CB 1.264 32.944 31.823 -0.239 0.000 0.982 69 V HN 0.850 nan 8.190 nan 0.000 0.452 70 I N 3.609 124.041 120.570 -0.230 0.000 2.647 70 I HA 0.500 4.671 4.170 0.002 0.000 0.295 70 I C -0.353 175.654 176.117 -0.183 0.000 1.078 70 I CA -0.093 61.116 61.300 -0.152 0.000 1.048 70 I CB 2.309 40.261 38.000 -0.080 0.000 1.239 70 I HN 0.666 nan 8.210 nan 0.000 0.421 71 E N 4.306 124.442 120.200 -0.106 0.000 2.179 71 E HA 0.481 4.833 4.350 0.002 0.000 0.275 71 E C -0.970 175.617 176.600 -0.022 0.000 0.945 71 E CA -0.728 55.639 56.400 -0.054 0.000 0.792 71 E CB 1.495 31.200 29.700 0.008 0.000 1.125 71 E HN 0.596 nan 8.360 nan 0.000 0.397 72 S N 2.168 117.863 115.700 -0.008 0.000 2.541 72 S HA 0.402 4.873 4.470 0.002 0.000 0.283 72 S C -0.192 174.414 174.600 0.010 0.000 1.196 72 S CA -0.926 57.273 58.200 -0.002 0.000 1.062 72 S CB 1.481 64.677 63.200 -0.007 0.000 1.009 72 S HN 0.419 nan 8.310 nan 0.000 0.502 73 E N 0.764 120.969 120.200 0.008 0.000 2.171 73 E HA 0.578 4.929 4.350 0.002 0.000 0.271 73 E C 0.097 176.701 176.600 0.007 0.000 0.916 73 E CA -0.495 55.911 56.400 0.011 0.000 0.774 73 E CB 1.711 31.417 29.700 0.011 0.000 1.128 73 E HN 0.843 nan 8.360 nan 0.000 0.403 74 G N 2.661 111.466 108.800 0.008 0.000 2.377 74 G HA2 0.279 4.240 3.960 0.002 0.000 0.299 74 G HA3 0.279 4.240 3.960 0.002 0.000 0.299 74 G C -0.446 174.457 174.900 0.005 0.000 1.150 74 G CA -0.677 44.425 45.100 0.004 0.000 0.847 74 G HN 0.367 nan 8.290 nan 0.000 0.501 75 K N 0.000 120.403 120.400 0.004 0.000 2.780 75 K HA 0.000 4.321 4.320 0.002 0.000 0.191 75 K CA 0.000 56.290 56.287 0.006 0.000 0.838 75 K CB 0.000 32.503 32.500 0.005 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543