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_B DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE 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 0.000 174.717 174.600 0.196 0.000 1.055 7 S CA 0.000 58.286 58.200 0.143 0.000 1.107 7 S CB 0.000 63.293 63.200 0.154 0.000 0.593 8 D N 1.880 122.403 120.400 0.206 0.000 2.368 8 D HA 0.512 5.153 4.640 0.001 0.000 0.240 8 D C -0.156 176.272 176.300 0.213 0.000 1.169 8 D CA 0.700 54.798 54.000 0.163 0.000 0.906 8 D CB 0.487 41.382 40.800 0.157 0.000 1.187 8 D HN 0.424 nan 8.370 nan 0.000 0.435 9 F N -1.350 118.611 119.950 0.018 0.000 2.626 9 F HA 0.544 5.072 4.527 0.001 0.000 0.311 9 F C -1.003 174.733 175.800 -0.107 0.000 1.088 9 F CA -1.250 56.693 58.000 -0.095 0.000 0.949 9 F CB 0.795 39.757 39.000 -0.063 0.000 1.322 9 F HN 0.079 nan 8.300 nan 0.000 0.461 10 V N 0.193 120.105 119.914 -0.003 0.000 2.628 10 V HA 0.875 4.995 4.120 0.001 0.000 0.306 10 V C -1.185 174.985 176.094 0.127 0.000 1.045 10 V CA -1.026 61.242 62.300 -0.053 0.000 0.905 10 V CB 1.261 33.005 31.823 -0.131 0.000 0.997 10 V HN 0.856 nan 8.190 nan 0.000 0.436 11 V N 5.368 125.345 119.914 0.106 0.000 2.398 11 V HA 0.575 4.695 4.120 0.001 0.000 0.286 11 V C -0.347 175.789 176.094 0.069 0.000 1.026 11 V CA -0.205 62.171 62.300 0.127 0.000 0.868 11 V CB 1.212 33.138 31.823 0.171 0.000 0.982 11 V HN 0.812 nan 8.190 nan 0.000 0.443 12 I N 4.936 125.540 120.570 0.056 0.000 2.439 12 I HA 0.460 4.630 4.170 0.001 0.000 0.285 12 I C -0.199 175.953 176.117 0.059 0.000 1.021 12 I CA -0.259 61.068 61.300 0.046 0.000 1.091 12 I CB 1.695 39.701 38.000 0.011 0.000 1.242 12 I HN 0.479 nan 8.210 nan 0.000 0.439 13 K N 5.580 126.036 120.400 0.093 0.000 2.339 13 K HA 0.768 5.088 4.320 0.001 0.000 0.264 13 K C -0.425 176.214 176.600 0.065 0.000 0.986 13 K CA -0.615 55.717 56.287 0.074 0.000 0.866 13 K CB 1.313 33.861 32.500 0.081 0.000 1.103 13 K HN 0.732 nan 8.250 nan 0.000 0.441 14 A N 5.459 128.299 122.820 0.033 0.000 2.491 14 A HA 0.147 4.468 4.320 0.001 0.000 0.261 14 A C 0.594 178.191 177.584 0.022 0.000 1.101 14 A CA -0.099 51.952 52.037 0.023 0.000 0.772 14 A CB -0.162 18.843 19.000 0.007 0.000 1.043 14 A HN 0.940 nan 8.150 nan 0.000 0.501 15 L N 1.835 123.076 121.223 0.030 0.000 2.607 15 L HA 0.202 4.543 4.340 0.001 0.000 0.228 15 L C 0.849 177.726 176.870 0.012 0.000 1.123 15 L CA 0.290 55.143 54.840 0.023 0.000 0.890 15 L CB -0.557 41.526 42.059 0.040 0.000 1.103 15 L HN 0.959 nan 8.230 nan 0.000 0.468 16 E N -2.364 117.841 120.200 0.008 0.000 2.437 16 E HA 0.264 4.615 4.350 0.001 0.000 0.280 16 E C -1.541 175.059 176.600 -0.001 0.000 1.044 16 E CA -0.984 55.418 56.400 0.003 0.000 0.826 16 E CB 1.008 30.710 29.700 0.004 0.000 1.358 16 E HN -0.232 nan 8.360 nan 0.000 0.459 17 D N -0.161 120.237 120.400 -0.003 0.000 2.372 17 D HA 0.357 4.997 4.640 0.001 0.000 0.243 17 D C 0.918 177.213 176.300 -0.008 0.000 1.121 17 D CA 1.666 55.663 54.000 -0.006 0.000 0.898 17 D CB 1.129 41.925 40.800 -0.006 0.000 1.202 17 D HN 0.851 nan 8.370 nan 0.000 0.428 18 G N 0.556 109.349 108.800 -0.012 0.000 2.136 18 G HA2 -0.246 3.715 3.960 0.001 0.000 0.242 18 G HA3 -0.246 3.715 3.960 0.001 0.000 0.242 18 G C 0.349 175.235 174.900 -0.024 0.000 0.989 18 G CA 0.067 45.156 45.100 -0.018 0.000 0.682 18 G HN 0.481 nan 8.290 nan 0.000 0.522 19 V N 1.066 120.967 119.914 -0.022 0.000 2.788 19 V HA 0.172 4.292 4.120 0.001 0.000 0.307 19 V C 0.589 176.655 176.094 -0.047 0.000 1.069 19 V CA 0.030 62.313 62.300 -0.028 0.000 1.173 19 V CB 1.001 32.814 31.823 -0.017 0.000 0.925 19 V HN 0.436 nan 8.190 nan 0.000 0.492 20 N N 3.067 121.727 118.700 -0.066 0.000 2.417 20 N HA 0.400 5.140 4.740 0.001 0.000 0.274 20 N C -0.988 174.449 175.510 -0.121 0.000 0.987 20 N CA -0.357 52.631 53.050 -0.104 0.000 0.912 20 N CB 2.154 40.565 38.487 -0.126 0.000 1.177 20 N HN 0.373 nan 8.380 nan 0.000 0.490 21 V N 4.386 124.227 119.914 -0.122 0.000 2.333 21 V HA 0.433 4.554 4.120 0.001 0.000 0.274 21 V C 0.351 176.337 176.094 -0.179 0.000 1.028 21 V CA -0.530 61.696 62.300 -0.124 0.000 0.851 21 V CB 0.603 32.383 31.823 -0.071 0.000 1.000 21 V HN 0.480 nan 8.190 nan 0.000 0.456 22 I N 3.972 124.389 120.570 -0.255 0.000 2.377 22 I HA 0.582 4.752 4.170 0.001 0.000 0.293 22 I C 0.881 176.819 176.117 -0.299 0.000 0.987 22 I CA -0.323 60.743 61.300 -0.391 0.000 1.185 22 I CB 1.783 39.342 38.000 -0.734 0.000 1.341 22 I HN 0.653 nan 8.210 nan 0.000 0.455 23 G N 6.562 115.179 108.800 -0.305 0.000 2.322 23 G HA2 0.608 4.568 3.960 0.001 0.000 0.309 23 G HA3 0.608 4.568 3.960 0.001 0.000 0.309 23 G C -0.861 173.919 174.900 -0.201 0.000 1.121 23 G CA -0.368 44.579 45.100 -0.256 0.000 0.886 23 G HN 0.278 nan 8.290 nan 0.000 0.447 24 L N 1.786 123.075 121.223 0.109 0.000 2.325 24 L HA 0.404 4.744 4.340 0.001 0.000 0.279 24 L C 1.229 178.322 176.870 0.372 0.000 1.054 24 L CA -0.516 54.486 54.840 0.271 0.000 0.804 24 L CB 1.732 43.950 42.059 0.265 0.000 1.200 24 L HN 0.650 nan 8.230 nan 0.000 0.436 25 T N 0.171 114.957 114.554 0.386 0.000 2.853 25 T HA 0.187 4.537 4.350 0.001 0.000 0.298 25 T C 0.350 175.156 174.700 0.178 0.000 0.978 25 T CA -0.631 61.651 62.100 0.304 0.000 1.152 25 T CB 0.214 69.210 68.868 0.213 0.000 0.914 25 T HN 0.561 nan 8.240 nan 0.000 0.539 26 R N 2.099 122.679 120.500 0.133 0.000 2.537 26 R HA 0.491 4.832 4.340 0.001 0.000 0.280 26 R C 0.711 177.031 176.300 0.034 0.000 1.058 26 R CA 0.985 57.124 56.100 0.065 0.000 1.057 26 R CB -0.421 29.894 30.300 0.024 0.000 0.973 26 R HN 1.155 nan 8.270 nan 0.000 0.438 27 G N 1.290 110.105 108.800 0.025 0.000 2.346 27 G HA2 0.077 4.038 3.960 0.001 0.000 0.294 27 G HA3 0.077 4.038 3.960 0.001 0.000 0.294 27 G C -0.014 174.897 174.900 0.017 0.000 1.294 27 G CA -0.221 44.886 45.100 0.012 0.000 0.962 27 G HN 0.659 nan 8.290 nan 0.000 0.508 28 A N -0.904 121.922 122.820 0.011 0.000 1.933 28 A HA 0.216 4.536 4.320 0.001 0.000 0.218 28 A C 0.925 178.518 177.584 0.016 0.000 1.175 28 A CA 2.367 54.410 52.037 0.010 0.000 0.628 28 A CB -0.398 18.606 19.000 0.006 0.000 0.814 28 A HN 0.616 nan 8.150 nan 0.000 0.444 29 D N -0.522 119.891 120.400 0.022 0.000 2.229 29 D HA 0.508 5.149 4.640 0.001 0.000 0.249 29 D C -0.663 175.662 176.300 0.042 0.000 1.027 29 D CA 0.330 54.346 54.000 0.026 0.000 0.923 29 D CB 1.347 42.161 40.800 0.024 0.000 1.174 29 D HN 0.032 nan 8.370 nan 0.000 0.443 30 T N 1.635 116.211 114.554 0.036 0.000 2.841 30 T HA 0.675 5.026 4.350 0.001 0.000 0.285 30 T C -0.063 174.655 174.700 0.030 0.000 0.991 30 T CA -0.918 61.215 62.100 0.055 0.000 0.966 30 T CB 1.465 70.363 68.868 0.049 0.000 0.962 30 T HN 0.467 nan 8.240 nan 0.000 0.438 31 R N 0.921 121.463 120.500 0.071 0.000 2.733 31 R HA 0.612 4.952 4.340 0.001 0.000 0.272 31 R C -1.673 174.739 176.300 0.186 0.000 1.029 31 R CA -1.037 55.065 56.100 0.003 0.000 0.888 31 R CB 0.598 30.898 30.300 0.001 0.000 1.251 31 R HN 0.240 nan 8.270 nan 0.000 0.464 32 F N 2.215 122.191 119.950 0.042 0.000 2.456 32 F HA 0.224 4.751 4.527 0.001 0.000 0.358 32 F C 1.413 177.237 175.800 0.039 0.000 1.095 32 F CA -0.483 57.516 58.000 -0.002 0.000 1.216 32 F CB 0.659 39.638 39.000 -0.035 0.000 1.125 32 F HN 0.812 nan 8.300 nan 0.000 0.549 33 H N -1.012 118.213 119.070 0.259 0.000 2.885 33 H HA 0.272 4.829 4.556 0.001 0.000 0.260 33 H C -0.325 175.127 175.328 0.207 0.000 0.985 33 H CA 0.157 56.318 56.048 0.189 0.000 1.210 33 H CB 0.212 30.068 29.762 0.157 0.000 1.466 33 H HN 0.583 nan 8.280 nan 0.000 0.493 34 H N -0.309 118.611 119.070 -0.251 0.000 3.079 34 H HA 0.506 5.062 4.556 0.001 0.000 0.356 34 H C -1.674 173.544 175.328 -0.183 0.000 1.221 34 H CA -0.659 55.313 56.048 -0.127 0.000 1.185 34 H CB 2.076 31.808 29.762 -0.050 0.000 1.882 34 H HN 0.157 nan 8.280 nan 0.000 0.543 35 S N 3.264 118.487 115.700 -0.795 0.000 2.756 35 S HA 0.325 4.795 4.470 0.001 0.000 0.303 35 S C -1.181 173.023 174.600 -0.660 0.000 1.135 35 S CA -0.719 57.142 58.200 -0.565 0.000 1.066 35 S CB 0.847 63.850 63.200 -0.329 0.000 1.008 35 S HN 0.623 nan 8.310 nan 0.000 0.482 36 E N 3.491 123.482 120.200 -0.349 0.000 2.167 36 E HA 0.317 4.668 4.350 0.001 0.000 0.284 36 E C -0.557 175.987 176.600 -0.094 0.000 1.016 36 E CA -0.321 56.014 56.400 -0.108 0.000 0.817 36 E CB 0.823 30.581 29.700 0.096 0.000 1.080 36 E HN 0.580 nan 8.360 nan 0.000 0.397 37 K N 5.013 125.371 120.400 -0.070 0.000 2.201 37 K HA 0.361 4.681 4.320 0.001 0.000 0.278 37 K C -0.955 175.629 176.600 -0.026 0.000 1.027 37 K CA -0.485 55.770 56.287 -0.053 0.000 0.909 37 K CB 0.476 32.946 32.500 -0.050 0.000 1.062 37 K HN 0.553 nan 8.250 nan 0.000 0.465 38 L N 3.778 124.986 121.223 -0.024 0.000 2.362 38 L HA 0.366 4.706 4.340 0.001 0.000 0.275 38 L C -0.490 176.374 176.870 -0.011 0.000 0.998 38 L CA -1.100 53.733 54.840 -0.013 0.000 0.820 38 L CB 1.875 43.928 42.059 -0.010 0.000 1.270 38 L HN 0.656 nan 8.230 nan 0.000 0.415 39 D N 1.714 122.109 120.400 -0.008 0.000 2.340 39 D HA 0.145 4.785 4.640 0.001 0.000 0.251 39 D C -0.108 176.189 176.300 -0.004 0.000 1.080 39 D CA -0.553 53.443 54.000 -0.007 0.000 0.971 39 D CB 1.411 42.207 40.800 -0.006 0.000 1.137 39 D HN 0.293 nan 8.370 nan 0.000 0.475 40 K N 0.030 120.428 120.400 -0.004 0.000 2.504 40 K HA 0.114 4.435 4.320 0.001 0.000 0.278 40 K C 0.929 177.525 176.600 -0.006 0.000 1.025 40 K CA 0.977 57.262 56.287 -0.003 0.000 1.093 40 K CB -0.141 32.357 32.500 -0.004 0.000 0.873 40 K HN 0.605 nan 8.250 nan 0.000 0.483 41 G N 2.801 111.598 108.800 -0.006 0.000 2.241 41 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 41 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 41 G C -0.174 174.722 174.900 -0.007 0.000 0.998 41 G CA 0.276 45.370 45.100 -0.010 0.000 0.621 41 G HN 0.698 nan 8.290 nan 0.000 0.519 42 E N -0.153 120.045 120.200 -0.003 0.000 2.390 42 E HA 0.476 4.826 4.350 0.001 0.000 0.261 42 E C -0.215 176.387 176.600 0.004 0.000 1.076 42 E CA -0.040 56.359 56.400 -0.002 0.000 0.905 42 E CB 1.744 31.443 29.700 -0.002 0.000 0.984 42 E HN 0.150 nan 8.360 nan 0.000 0.427 43 V N 3.169 123.085 119.914 0.004 0.000 2.588 43 V HA 0.297 4.417 4.120 0.001 0.000 0.304 43 V C -0.908 175.190 176.094 0.006 0.000 1.042 43 V CA -0.791 61.516 62.300 0.012 0.000 0.877 43 V CB 1.616 33.447 31.823 0.013 0.000 0.996 43 V HN 0.403 nan 8.190 nan 0.000 0.425 44 L N 6.450 127.680 121.223 0.011 0.000 2.341 44 L HA 0.725 5.066 4.340 0.001 0.000 0.278 44 L C -0.890 175.986 176.870 0.010 0.000 1.005 44 L CA 0.037 54.878 54.840 0.002 0.000 0.818 44 L CB 1.556 43.615 42.059 0.000 0.000 1.259 44 L HN 0.567 nan 8.230 nan 0.000 0.418 45 I N 5.374 125.939 120.570 -0.008 0.000 2.355 45 I HA 0.730 4.900 4.170 0.001 0.000 0.288 45 I C -0.184 175.922 176.117 -0.019 0.000 0.999 45 I CA -0.114 61.186 61.300 0.000 0.000 1.163 45 I CB 1.646 39.596 38.000 -0.083 0.000 1.316 45 I HN 0.718 nan 8.210 nan 0.000 0.454 46 A N 6.013 128.842 122.820 0.015 0.000 2.374 46 A HA 0.691 5.012 4.320 0.001 0.000 0.305 46 A C -0.594 176.960 177.584 -0.050 0.000 1.053 46 A CA -0.624 51.392 52.037 -0.035 0.000 0.726 46 A CB 1.074 20.032 19.000 -0.070 0.000 1.229 46 A HN 0.661 nan 8.150 nan 0.000 0.431 47 Q N 0.459 120.239 119.800 -0.035 0.000 2.256 47 Q HA 0.487 4.828 4.340 0.001 0.000 0.232 47 Q C -1.116 174.786 176.000 -0.164 0.000 0.965 47 Q CA -0.257 55.535 55.803 -0.017 0.000 0.908 47 Q CB 0.900 29.678 28.738 0.066 0.000 1.209 47 Q HN 0.658 nan 8.270 nan 0.000 0.489 48 F N 0.569 120.573 119.950 0.091 0.000 2.389 48 F HA 0.276 4.804 4.527 0.001 0.000 0.337 48 F C 0.946 176.789 175.800 0.072 0.000 1.112 48 F CA 0.035 58.079 58.000 0.074 0.000 1.192 48 F CB 1.150 40.180 39.000 0.050 0.000 1.185 48 F HN 0.494 nan 8.300 nan 0.000 0.552 49 T N -2.232 112.481 114.554 0.265 0.000 2.754 49 T HA 0.249 4.600 4.350 0.001 0.000 0.296 49 T C 0.715 175.479 174.700 0.106 0.000 1.205 49 T CA -0.722 61.476 62.100 0.164 0.000 1.009 49 T CB 1.365 70.327 68.868 0.156 0.000 1.368 49 T HN 0.650 nan 8.240 nan 0.000 0.509 50 E N -0.092 120.130 120.200 0.037 0.000 2.097 50 E HA -0.289 4.062 4.350 0.001 0.000 0.196 50 E C 1.431 177.884 176.600 -0.245 0.000 1.000 50 E CA 1.997 58.322 56.400 -0.123 0.000 0.804 50 E CB -0.248 29.328 29.700 -0.206 0.000 0.740 50 E HN 0.770 nan 8.360 nan 0.000 0.454 51 H N -1.352 117.720 119.070 0.004 0.000 2.525 51 H HA 0.152 4.708 4.556 0.001 0.000 0.275 51 H C -0.056 175.300 175.328 0.046 0.000 0.984 51 H CA 1.082 57.096 56.048 -0.057 0.000 1.264 51 H CB 0.736 30.377 29.762 -0.202 0.000 1.432 51 H HN -0.083 nan 8.280 nan 0.000 0.549 52 T N 0.032 114.738 114.554 0.253 0.000 2.842 52 T HA 0.183 4.534 4.350 0.001 0.000 0.308 52 T C 0.566 175.481 174.700 0.359 0.000 1.041 52 T CA -0.391 61.921 62.100 0.354 0.000 0.964 52 T CB 1.239 70.328 68.868 0.368 0.000 0.972 52 T HN 0.293 nan 8.240 nan 0.000 0.460 53 S N 1.093 116.971 115.700 0.297 0.000 2.539 53 S HA 0.630 5.101 4.470 0.001 0.000 0.221 53 S C 0.578 175.314 174.600 0.228 0.000 0.987 53 S CA -0.383 57.948 58.200 0.218 0.000 0.929 53 S CB 0.448 63.693 63.200 0.075 0.000 0.832 53 S HN 0.842 nan 8.310 nan 0.000 0.492 54 A N 0.821 123.857 122.820 0.360 0.000 2.547 54 A HA 0.771 5.092 4.320 0.001 0.000 0.297 54 A C -1.407 176.346 177.584 0.280 0.000 1.056 54 A CA -0.739 51.511 52.037 0.354 0.000 0.688 54 A CB 1.031 20.145 19.000 0.190 0.000 1.282 54 A HN 0.363 nan 8.150 nan 0.000 0.400 55 I N 1.342 122.047 120.570 0.226 0.000 2.466 55 I HA 0.434 4.604 4.170 0.001 0.000 0.289 55 I C -0.193 175.931 176.117 0.011 0.000 1.026 55 I CA -0.455 60.873 61.300 0.048 0.000 1.078 55 I CB 2.233 40.196 38.000 -0.061 0.000 1.249 55 I HN 0.682 nan 8.210 nan 0.000 0.429 56 K N 5.526 125.879 120.400 -0.079 0.000 2.221 56 K HA 0.715 5.036 4.320 0.001 0.000 0.258 56 K C -1.468 175.060 176.600 -0.120 0.000 0.944 56 K CA -0.559 55.672 56.287 -0.092 0.000 0.823 56 K CB 1.899 34.298 32.500 -0.167 0.000 1.113 56 K HN 0.383 nan 8.250 nan 0.000 0.431 57 V N 4.595 124.465 119.914 -0.073 0.000 2.417 57 V HA 0.459 4.579 4.120 0.001 0.000 0.291 57 V C -0.414 175.645 176.094 -0.057 0.000 1.024 57 V CA -0.832 61.426 62.300 -0.069 0.000 0.861 57 V CB 1.357 33.153 31.823 -0.045 0.000 0.985 57 V HN 0.743 nan 8.190 nan 0.000 0.436 58 R N 3.085 123.545 120.500 -0.066 0.000 2.480 58 R HA 0.723 5.064 4.340 0.001 0.000 0.306 58 R C 0.028 176.308 176.300 -0.032 0.000 0.958 58 R CA 0.506 56.580 56.100 -0.044 0.000 0.861 58 R CB 1.708 31.977 30.300 -0.052 0.000 1.171 58 R HN 1.169 nan 8.270 nan 0.000 0.445 59 G N 2.539 111.329 108.800 -0.017 0.000 2.479 59 G HA2 -0.157 3.804 3.960 0.001 0.000 0.686 59 G HA3 -0.157 3.804 3.960 0.001 0.000 0.686 59 G C -1.527 173.372 174.900 -0.001 0.000 1.295 59 G CA -0.896 44.199 45.100 -0.010 0.000 0.922 59 G HN 0.573 nan 8.290 nan 0.000 0.582 60 K N 0.241 120.645 120.400 0.006 0.000 2.316 60 K HA 0.651 4.971 4.320 0.001 0.000 0.289 60 K C 0.203 176.821 176.600 0.029 0.000 1.070 60 K CA 0.337 56.635 56.287 0.018 0.000 0.928 60 K CB 0.403 32.915 32.500 0.020 0.000 1.039 60 K HN 1.537 nan 8.250 nan 0.000 0.480 61 A N 4.192 127.036 122.820 0.040 0.000 2.549 61 A HA 0.303 4.624 4.320 0.001 0.000 0.297 61 A C -2.143 175.505 177.584 0.106 0.000 1.061 61 A CA -0.718 51.357 52.037 0.064 0.000 0.690 61 A CB 0.770 19.790 19.000 0.033 0.000 1.287 61 A HN 0.730 nan 8.150 nan 0.000 0.402 62 Y N 1.519 121.817 120.300 -0.004 0.000 2.326 62 Y HA 0.684 5.234 4.550 0.000 0.000 0.337 62 Y C -0.482 175.418 175.900 -0.000 0.000 1.023 62 Y CA -0.158 57.942 58.100 -0.000 0.000 1.143 62 Y CB 0.732 39.193 38.460 0.002 0.000 1.183 62 Y HN 0.525 nan 8.280 nan 0.000 0.485 63 I N 5.851 126.294 120.570 -0.211 0.000 2.509 63 I HA 0.344 4.514 4.170 0.001 0.000 0.293 63 I C -1.060 174.953 176.117 -0.174 0.000 1.020 63 I CA -0.796 60.438 61.300 -0.111 0.000 1.088 63 I CB 2.086 40.033 38.000 -0.089 0.000 1.267 63 I HN 0.492 nan 8.210 nan 0.000 0.430 64 Q N 4.385 124.146 119.800 -0.064 0.000 2.333 64 Q HA 0.594 4.935 4.340 0.001 0.000 0.267 64 Q C -0.484 175.455 176.000 -0.102 0.000 1.012 64 Q CA -0.756 55.009 55.803 -0.064 0.000 0.824 64 Q CB 2.697 31.448 28.738 0.021 0.000 1.290 64 Q HN 0.780 nan 8.270 nan 0.000 0.449 65 T N -2.212 112.258 114.554 -0.141 0.000 2.742 65 T HA 0.382 4.733 4.350 0.001 0.000 0.282 65 T C 0.633 175.183 174.700 -0.251 0.000 1.025 65 T CA -0.854 61.104 62.100 -0.237 0.000 1.020 65 T CB 1.382 70.104 68.868 -0.244 0.000 1.317 65 T HN 0.623 nan 8.240 nan 0.000 0.538 66 R N -0.646 119.640 120.500 -0.357 0.000 2.193 66 R HA -0.069 4.271 4.340 0.001 0.000 0.229 66 R C 1.287 177.514 176.300 -0.122 0.000 1.110 66 R CA 1.223 57.167 56.100 -0.260 0.000 0.988 66 R CB -0.330 29.794 30.300 -0.293 0.000 0.871 66 R HN 0.641 nan 8.270 nan 0.000 0.458 67 H N -1.188 117.847 119.070 -0.059 0.000 2.539 67 H HA 0.319 4.876 4.556 0.001 0.000 0.269 67 H C 1.010 176.311 175.328 -0.045 0.000 0.980 67 H CA 0.711 56.733 56.048 -0.043 0.000 1.152 67 H CB 0.570 30.312 29.762 -0.035 0.000 1.407 67 H HN 0.449 nan 8.280 nan 0.000 0.564 68 G N 0.126 108.939 108.800 0.022 0.000 2.342 68 G HA2 -0.131 3.829 3.960 0.001 0.000 0.220 68 G HA3 -0.131 3.829 3.960 0.001 0.000 0.220 68 G C -0.801 174.066 174.900 -0.056 0.000 1.243 68 G CA -0.394 44.703 45.100 -0.006 0.000 1.083 68 G HN 0.437 nan 8.290 nan 0.000 0.500 69 V N -0.366 119.497 119.914 -0.084 0.000 2.716 69 V HA 0.921 5.041 4.120 0.001 0.000 0.304 69 V C 0.179 176.161 176.094 -0.186 0.000 1.053 69 V CA -0.212 61.969 62.300 -0.199 0.000 0.984 69 V CB 1.388 33.004 31.823 -0.346 0.000 1.021 69 V HN 1.526 nan 8.190 nan 0.000 0.467 70 I N 2.591 123.014 120.570 -0.246 0.000 2.913 70 I HA 0.598 4.768 4.170 0.001 0.000 0.302 70 I C -0.931 175.059 176.117 -0.210 0.000 1.246 70 I CA -0.460 60.737 61.300 -0.172 0.000 1.010 70 I CB 2.411 40.358 38.000 -0.089 0.000 1.259 70 I HN 0.853 nan 8.210 nan 0.000 0.434 71 E N 3.983 124.105 120.200 -0.129 0.000 2.210 71 E HA 0.391 4.742 4.350 0.001 0.000 0.266 71 E C -1.097 175.483 176.600 -0.034 0.000 0.883 71 E CA -0.710 55.641 56.400 -0.083 0.000 0.761 71 E CB 2.016 31.697 29.700 -0.031 0.000 1.156 71 E HN 0.579 nan 8.360 nan 0.000 0.412 72 S N 2.817 118.505 115.700 -0.019 0.000 2.616 72 S HA 0.401 4.871 4.470 0.001 0.000 0.277 72 S C -0.215 174.388 174.600 0.004 0.000 1.234 72 S CA -0.912 57.283 58.200 -0.008 0.000 1.028 72 S CB 1.437 64.631 63.200 -0.011 0.000 0.988 72 S HN 0.375 nan 8.310 nan 0.000 0.522 73 E N 1.076 121.278 120.200 0.004 0.000 2.266 73 E HA 0.477 4.828 4.350 0.001 0.000 0.268 73 E C 0.371 176.974 176.600 0.005 0.000 0.879 73 E CA -0.936 55.469 56.400 0.008 0.000 0.762 73 E CB 1.641 31.346 29.700 0.009 0.000 1.199 73 E HN 0.785 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.804 108.800 0.006 0.000 0.000 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 74 G CA 0.000 45.103 45.100 0.005 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000