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_F 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 0.000 174.724 174.600 0.207 0.000 0.000 7 S CA 0.000 58.287 58.200 0.144 0.000 0.000 7 S CB 0.000 63.289 63.200 0.148 0.000 0.000 8 D N 1.391 121.929 120.400 0.230 0.000 2.360 8 D HA 0.570 5.210 4.640 0.001 0.000 0.242 8 D C -0.237 176.213 176.300 0.249 0.000 1.184 8 D CA 0.459 54.577 54.000 0.196 0.000 0.930 8 D CB 0.630 41.530 40.800 0.167 0.000 1.161 8 D HN 0.410 nan 8.370 nan 0.000 0.447 9 F N -1.584 118.380 119.950 0.023 0.000 2.629 9 F HA 0.643 5.171 4.527 0.001 0.000 0.316 9 F C -1.312 174.426 175.800 -0.103 0.000 1.081 9 F CA -1.044 56.904 58.000 -0.086 0.000 0.954 9 F CB 0.840 39.802 39.000 -0.063 0.000 1.337 9 F HN -0.003 nan 8.300 nan 0.000 0.474 10 V N 2.132 122.026 119.914 -0.033 0.000 2.680 10 V HA 0.627 4.748 4.120 0.001 0.000 0.309 10 V C -0.675 175.477 176.094 0.096 0.000 1.052 10 V CA -0.940 61.313 62.300 -0.079 0.000 0.908 10 V CB 1.739 33.476 31.823 -0.143 0.000 1.001 10 V HN 0.775 nan 8.190 nan 0.000 0.431 11 V N 5.481 125.442 119.914 0.078 0.000 2.398 11 V HA 0.559 4.679 4.120 0.001 0.000 0.286 11 V C -0.494 175.633 176.094 0.055 0.000 1.026 11 V CA -0.363 62.003 62.300 0.110 0.000 0.868 11 V CB 1.441 33.355 31.823 0.151 0.000 0.982 11 V HN 0.689 nan 8.190 nan 0.000 0.443 12 I N 4.659 125.260 120.570 0.051 0.000 2.439 12 I HA 0.448 4.619 4.170 0.001 0.000 0.285 12 I C -0.195 175.957 176.117 0.059 0.000 1.021 12 I CA -0.276 61.049 61.300 0.043 0.000 1.091 12 I CB 1.721 39.727 38.000 0.010 0.000 1.242 12 I HN 0.492 nan 8.210 nan 0.000 0.439 13 K N 5.574 126.030 120.400 0.094 0.000 2.293 13 K HA 0.764 5.085 4.320 0.001 0.000 0.267 13 K C -0.396 176.243 176.600 0.066 0.000 1.010 13 K CA -0.587 55.746 56.287 0.077 0.000 0.875 13 K CB 1.271 33.823 32.500 0.087 0.000 1.106 13 K HN 0.742 nan 8.250 nan 0.000 0.450 14 A N 5.313 128.153 122.820 0.034 0.000 2.492 14 A HA 0.165 4.486 4.320 0.001 0.000 0.254 14 A C 0.618 178.216 177.584 0.023 0.000 1.091 14 A CA -0.160 51.892 52.037 0.024 0.000 0.768 14 A CB -0.073 18.932 19.000 0.009 0.000 1.028 14 A HN 0.938 nan 8.150 nan 0.000 0.498 15 L N 1.675 122.915 121.223 0.029 0.000 2.607 15 L HA 0.210 4.551 4.340 0.001 0.000 0.228 15 L C 0.803 177.680 176.870 0.011 0.000 1.123 15 L CA 0.299 55.152 54.840 0.021 0.000 0.890 15 L CB -0.483 41.597 42.059 0.036 0.000 1.103 15 L HN 0.945 nan 8.230 nan 0.000 0.468 16 E N -2.236 117.969 120.200 0.008 0.000 2.423 16 E HA 0.247 4.597 4.350 0.001 0.000 0.280 16 E C -1.542 175.058 176.600 0.001 0.000 1.030 16 E CA -0.977 55.425 56.400 0.004 0.000 0.812 16 E CB 1.046 30.749 29.700 0.005 0.000 1.313 16 E HN -0.229 nan 8.360 nan 0.000 0.456 17 D N 0.194 120.593 120.400 -0.002 0.000 2.423 17 D HA 0.316 4.956 4.640 0.001 0.000 0.238 17 D C 1.015 177.311 176.300 -0.006 0.000 1.142 17 D CA 1.991 55.988 54.000 -0.004 0.000 0.884 17 D CB 0.995 41.793 40.800 -0.004 0.000 1.199 17 D HN 0.857 nan 8.370 nan 0.000 0.438 18 G N 0.697 109.491 108.800 -0.010 0.000 2.136 18 G HA2 -0.248 3.712 3.960 0.001 0.000 0.242 18 G HA3 -0.248 3.712 3.960 0.001 0.000 0.242 18 G C 0.357 175.245 174.900 -0.020 0.000 0.989 18 G CA 0.080 45.171 45.100 -0.015 0.000 0.682 18 G HN 0.493 nan 8.290 nan 0.000 0.522 19 V N 1.246 121.150 119.914 -0.018 0.000 2.788 19 V HA 0.185 4.306 4.120 0.001 0.000 0.307 19 V C 0.506 176.575 176.094 -0.042 0.000 1.069 19 V CA 0.047 62.332 62.300 -0.024 0.000 1.173 19 V CB 0.913 32.727 31.823 -0.015 0.000 0.925 19 V HN 0.456 nan 8.190 nan 0.000 0.492 20 N N 3.367 122.031 118.700 -0.059 0.000 2.407 20 N HA 0.410 5.151 4.740 0.001 0.000 0.277 20 N C -1.047 174.395 175.510 -0.114 0.000 0.995 20 N CA -0.400 52.593 53.050 -0.095 0.000 0.903 20 N CB 2.211 40.630 38.487 -0.113 0.000 1.218 20 N HN 0.361 nan 8.380 nan 0.000 0.487 21 V N 3.908 123.751 119.914 -0.119 0.000 2.347 21 V HA 0.455 4.576 4.120 0.001 0.000 0.280 21 V C 0.282 176.266 176.094 -0.183 0.000 1.021 21 V CA -0.552 61.674 62.300 -0.123 0.000 0.847 21 V CB 0.727 32.506 31.823 -0.073 0.000 0.990 21 V HN 0.504 nan 8.190 nan 0.000 0.444 22 I N 4.016 124.433 120.570 -0.255 0.000 2.378 22 I HA 0.567 4.738 4.170 0.001 0.000 0.291 22 I C 0.869 176.792 176.117 -0.323 0.000 0.992 22 I CA -0.387 60.677 61.300 -0.392 0.000 1.154 22 I CB 1.848 39.417 38.000 -0.719 0.000 1.315 22 I HN 0.667 nan 8.210 nan 0.000 0.448 23 G N 6.527 115.132 108.800 -0.326 0.000 2.353 23 G HA2 0.587 4.548 3.960 0.001 0.000 0.284 23 G HA3 0.587 4.548 3.960 0.001 0.000 0.284 23 G C -0.822 173.956 174.900 -0.204 0.000 1.172 23 G CA -0.327 44.614 45.100 -0.264 0.000 0.854 23 G HN 0.296 nan 8.290 nan 0.000 0.485 24 L N 1.611 122.892 121.223 0.096 0.000 2.322 24 L HA 0.418 4.759 4.340 0.001 0.000 0.279 24 L C 1.167 178.258 176.870 0.368 0.000 1.036 24 L CA -0.535 54.461 54.840 0.260 0.000 0.807 24 L CB 1.877 44.081 42.059 0.243 0.000 1.226 24 L HN 0.664 nan 8.230 nan 0.000 0.433 25 T N -0.062 114.721 114.554 0.381 0.000 2.916 25 T HA 0.263 4.613 4.350 0.001 0.000 0.303 25 T C 0.268 175.073 174.700 0.175 0.000 1.025 25 T CA -0.649 61.627 62.100 0.294 0.000 1.142 25 T CB 0.439 69.440 68.868 0.222 0.000 0.947 25 T HN 0.562 nan 8.240 nan 0.000 0.544 26 R N 1.706 122.279 120.500 0.123 0.000 2.490 26 R HA 0.529 4.869 4.340 0.001 0.000 0.280 26 R C 0.719 177.039 176.300 0.034 0.000 1.077 26 R CA 0.893 57.030 56.100 0.061 0.000 1.065 26 R CB -0.245 30.061 30.300 0.011 0.000 1.003 26 R HN 1.198 nan 8.270 nan 0.000 0.470 27 G N 1.140 109.955 108.800 0.024 0.000 2.343 27 G HA2 -0.005 3.955 3.960 0.001 0.000 0.562 27 G HA3 -0.005 3.955 3.960 0.001 0.000 0.562 27 G C -0.001 174.912 174.900 0.021 0.000 1.269 27 G CA -0.222 44.886 45.100 0.014 0.000 1.011 27 G HN 0.693 nan 8.290 nan 0.000 0.498 28 A N -0.708 122.122 122.820 0.016 0.000 2.014 28 A HA 0.360 4.680 4.320 0.001 0.000 0.218 28 A C 1.062 178.659 177.584 0.022 0.000 1.163 28 A CA 2.302 54.348 52.037 0.015 0.000 0.652 28 A CB -0.456 18.550 19.000 0.011 0.000 0.808 28 A HN 1.052 nan 8.150 nan 0.000 0.449 29 D N -0.582 119.836 120.400 0.030 0.000 2.210 29 D HA 0.434 5.074 4.640 0.001 0.000 0.249 29 D C -0.724 175.609 176.300 0.054 0.000 1.078 29 D CA 0.172 54.194 54.000 0.036 0.000 0.875 29 D CB 0.846 41.669 40.800 0.038 0.000 1.175 29 D HN 0.021 nan 8.370 nan 0.000 0.440 30 T N 4.263 118.848 114.554 0.052 0.000 2.815 30 T HA 0.580 4.930 4.350 0.001 0.000 0.289 30 T C -0.487 174.251 174.700 0.062 0.000 1.000 30 T CA -0.828 61.317 62.100 0.076 0.000 0.958 30 T CB 0.827 69.735 68.868 0.067 0.000 0.944 30 T HN 0.561 nan 8.240 nan 0.000 0.442 31 R N 1.078 121.645 120.500 0.113 0.000 2.733 31 R HA 0.633 4.974 4.340 0.001 0.000 0.272 31 R C -1.592 174.864 176.300 0.260 0.000 1.029 31 R CA -1.028 55.115 56.100 0.072 0.000 0.888 31 R CB 0.671 30.996 30.300 0.042 0.000 1.251 31 R HN 0.202 nan 8.270 nan 0.000 0.464 32 F N 2.215 122.191 119.950 0.043 0.000 2.456 32 F HA 0.216 4.744 4.527 0.001 0.000 0.358 32 F C 1.339 177.160 175.800 0.035 0.000 1.095 32 F CA -0.508 57.489 58.000 -0.005 0.000 1.216 32 F CB 0.683 39.661 39.000 -0.037 0.000 1.125 32 F HN 0.817 nan 8.300 nan 0.000 0.549 33 H N -1.036 118.182 119.070 0.247 0.000 2.874 33 H HA 0.276 4.832 4.556 0.001 0.000 0.264 33 H C -0.425 175.028 175.328 0.207 0.000 1.007 33 H CA 0.072 56.230 56.048 0.184 0.000 1.207 33 H CB 0.260 30.113 29.762 0.151 0.000 1.487 33 H HN 0.560 nan 8.280 nan 0.000 0.505 34 H N -0.298 118.582 119.070 -0.317 0.000 3.123 34 H HA 0.478 5.034 4.556 0.001 0.000 0.346 34 H C -1.687 173.518 175.328 -0.205 0.000 1.138 34 H CA -0.760 55.190 56.048 -0.164 0.000 1.273 34 H CB 2.012 31.715 29.762 -0.098 0.000 1.926 34 H HN 0.152 nan 8.280 nan 0.000 0.524 35 S N 3.431 118.679 115.700 -0.754 0.000 2.669 35 S HA 0.288 4.759 4.470 0.001 0.000 0.315 35 S C -0.934 173.286 174.600 -0.633 0.000 1.106 35 S CA -0.667 57.200 58.200 -0.555 0.000 1.107 35 S CB 0.530 63.545 63.200 -0.308 0.000 0.990 35 S HN 0.617 nan 8.310 nan 0.000 0.471 36 E N 3.611 123.589 120.200 -0.369 0.000 2.167 36 E HA 0.245 4.595 4.350 0.001 0.000 0.284 36 E C -0.435 176.107 176.600 -0.096 0.000 1.016 36 E CA -0.288 56.034 56.400 -0.131 0.000 0.817 36 E CB 0.655 30.397 29.700 0.071 0.000 1.080 36 E HN 0.484 nan 8.360 nan 0.000 0.397 37 K N 5.446 125.803 120.400 -0.071 0.000 2.227 37 K HA 0.293 4.614 4.320 0.001 0.000 0.280 37 K C -0.909 175.676 176.600 -0.025 0.000 1.041 37 K CA -0.454 55.802 56.287 -0.051 0.000 0.905 37 K CB 0.446 32.919 32.500 -0.045 0.000 1.068 37 K HN 0.592 nan 8.250 nan 0.000 0.470 38 L N 3.780 124.990 121.223 -0.023 0.000 2.346 38 L HA 0.356 4.697 4.340 0.001 0.000 0.276 38 L C -0.152 176.712 176.870 -0.009 0.000 1.006 38 L CA -1.001 53.832 54.840 -0.011 0.000 0.817 38 L CB 1.808 43.862 42.059 -0.008 0.000 1.272 38 L HN 0.624 nan 8.230 nan 0.000 0.421 39 D N 1.581 121.978 120.400 -0.006 0.000 2.387 39 D HA 0.163 4.803 4.640 0.001 0.000 0.255 39 D C -0.167 176.131 176.300 -0.003 0.000 1.081 39 D CA -0.586 53.411 54.000 -0.005 0.000 0.994 39 D CB 1.415 42.212 40.800 -0.005 0.000 1.127 39 D HN 0.284 nan 8.370 nan 0.000 0.513 40 K N -0.077 120.321 120.400 -0.003 0.000 2.491 40 K HA 0.124 4.444 4.320 0.001 0.000 0.279 40 K C 0.928 177.525 176.600 -0.004 0.000 1.026 40 K CA 0.993 57.279 56.287 -0.003 0.000 1.070 40 K CB -0.081 32.417 32.500 -0.004 0.000 0.887 40 K HN 0.629 nan 8.250 nan 0.000 0.481 41 G N 2.926 111.724 108.800 -0.004 0.000 2.253 41 G HA2 -0.281 3.679 3.960 0.001 0.000 0.251 41 G HA3 -0.281 3.679 3.960 0.001 0.000 0.251 41 G C -0.260 174.638 174.900 -0.004 0.000 0.998 41 G CA 0.274 45.370 45.100 -0.008 0.000 0.621 41 G HN 0.698 nan 8.290 nan 0.000 0.524 42 E N 0.077 120.277 120.200 -0.001 0.000 2.383 42 E HA 0.453 4.803 4.350 0.001 0.000 0.264 42 E C -0.091 176.513 176.600 0.008 0.000 1.050 42 E CA -0.114 56.287 56.400 0.001 0.000 0.896 42 E CB 1.816 31.516 29.700 0.001 0.000 0.982 42 E HN 0.156 nan 8.360 nan 0.000 0.424 43 V N 3.600 123.518 119.914 0.008 0.000 2.555 43 V HA 0.332 4.452 4.120 0.001 0.000 0.302 43 V C -0.681 175.420 176.094 0.011 0.000 1.038 43 V CA -0.817 61.493 62.300 0.016 0.000 0.887 43 V CB 1.525 33.360 31.823 0.019 0.000 0.991 43 V HN 0.422 nan 8.190 nan 0.000 0.434 44 L N 6.149 127.381 121.223 0.016 0.000 2.362 44 L HA 0.719 5.059 4.340 0.001 0.000 0.275 44 L C -0.925 175.956 176.870 0.018 0.000 0.998 44 L CA 0.008 54.854 54.840 0.009 0.000 0.820 44 L CB 1.647 43.709 42.059 0.004 0.000 1.270 44 L HN 0.578 nan 8.230 nan 0.000 0.415 45 I N 5.310 125.883 120.570 0.005 0.000 2.420 45 I HA 0.717 4.888 4.170 0.001 0.000 0.282 45 I C -0.303 175.811 176.117 -0.005 0.000 1.019 45 I CA -0.184 61.129 61.300 0.021 0.000 1.130 45 I CB 1.646 39.620 38.000 -0.044 0.000 1.262 45 I HN 0.704 nan 8.210 nan 0.000 0.454 46 A N 5.949 128.785 122.820 0.025 0.000 2.343 46 A HA 0.726 5.047 4.320 0.001 0.000 0.316 46 A C -0.610 176.947 177.584 -0.046 0.000 1.104 46 A CA -0.603 51.415 52.037 -0.031 0.000 0.768 46 A CB 1.122 20.080 19.000 -0.069 0.000 1.213 46 A HN 0.656 nan 8.150 nan 0.000 0.456 47 Q N 0.544 120.321 119.800 -0.039 0.000 2.260 47 Q HA 0.490 4.831 4.340 0.001 0.000 0.238 47 Q C -1.153 174.751 176.000 -0.159 0.000 0.948 47 Q CA -0.327 55.463 55.803 -0.022 0.000 0.895 47 Q CB 1.070 29.845 28.738 0.063 0.000 1.218 47 Q HN 0.658 nan 8.270 nan 0.000 0.470 48 F N 0.741 120.745 119.950 0.090 0.000 2.418 48 F HA 0.248 4.775 4.527 0.001 0.000 0.341 48 F C 1.029 176.869 175.800 0.065 0.000 1.120 48 F CA 0.132 58.175 58.000 0.071 0.000 1.232 48 F CB 0.989 40.018 39.000 0.049 0.000 1.175 48 F HN 0.520 nan 8.300 nan 0.000 0.569 49 T N -2.281 112.421 114.554 0.246 0.000 2.681 49 T HA 0.244 4.594 4.350 0.001 0.000 0.296 49 T C 0.693 175.442 174.700 0.081 0.000 1.157 49 T CA -0.702 61.484 62.100 0.144 0.000 1.025 49 T CB 1.289 70.240 68.868 0.138 0.000 1.441 49 T HN 0.641 nan 8.240 nan 0.000 0.504 50 E N -0.210 119.995 120.200 0.007 0.000 2.130 50 E HA -0.260 4.090 4.350 0.001 0.000 0.196 50 E C 1.390 177.802 176.600 -0.313 0.000 0.998 50 E CA 1.833 58.132 56.400 -0.168 0.000 0.806 50 E CB -0.219 29.337 29.700 -0.240 0.000 0.738 50 E HN 0.758 nan 8.360 nan 0.000 0.459 51 H N -1.415 117.649 119.070 -0.010 0.000 2.547 51 H HA 0.181 4.737 4.556 0.001 0.000 0.272 51 H C -0.159 175.164 175.328 -0.007 0.000 0.971 51 H CA 0.939 56.939 56.048 -0.080 0.000 1.245 51 H CB 0.847 30.473 29.762 -0.226 0.000 1.440 51 H HN -0.093 nan 8.280 nan 0.000 0.540 52 T N -0.261 114.417 114.554 0.207 0.000 2.809 52 T HA 0.246 4.597 4.350 0.001 0.000 0.284 52 T C 0.467 175.366 174.700 0.332 0.000 0.992 52 T CA -0.425 61.870 62.100 0.326 0.000 0.957 52 T CB 1.463 70.546 68.868 0.358 0.000 0.942 52 T HN 0.282 nan 8.240 nan 0.000 0.439 53 S N 0.851 116.730 115.700 0.299 0.000 2.666 53 S HA 0.666 5.136 4.470 0.001 0.000 0.239 53 S C 0.356 175.094 174.600 0.230 0.000 1.031 53 S CA -0.287 58.046 58.200 0.222 0.000 1.015 53 S CB 0.530 63.775 63.200 0.075 0.000 0.981 53 S HN 0.905 nan 8.310 nan 0.000 0.547 54 A N 0.797 123.823 122.820 0.343 0.000 2.589 54 A HA 0.788 5.109 4.320 0.001 0.000 0.296 54 A C -1.533 176.209 177.584 0.263 0.000 1.062 54 A CA -0.729 51.515 52.037 0.344 0.000 0.686 54 A CB 1.013 20.121 19.000 0.180 0.000 1.282 54 A HN 0.366 nan 8.150 nan 0.000 0.404 55 I N 1.004 121.702 120.570 0.213 0.000 2.545 55 I HA 0.493 4.663 4.170 0.001 0.000 0.292 55 I C -0.243 175.874 176.117 0.001 0.000 1.040 55 I CA -0.496 60.826 61.300 0.036 0.000 1.068 55 I CB 2.352 40.317 38.000 -0.058 0.000 1.251 55 I HN 0.688 nan 8.210 nan 0.000 0.424 56 K N 5.517 125.863 120.400 -0.091 0.000 2.345 56 K HA 0.692 5.013 4.320 0.001 0.000 0.255 56 K C -1.642 174.886 176.600 -0.120 0.000 0.934 56 K CA -0.552 55.677 56.287 -0.096 0.000 0.801 56 K CB 1.965 34.377 32.500 -0.147 0.000 1.137 56 K HN 0.399 nan 8.250 nan 0.000 0.424 57 V N 4.585 124.455 119.914 -0.072 0.000 2.398 57 V HA 0.458 4.578 4.120 0.001 0.000 0.286 57 V C -0.283 175.780 176.094 -0.051 0.000 1.026 57 V CA -0.786 61.475 62.300 -0.065 0.000 0.868 57 V CB 1.220 33.018 31.823 -0.042 0.000 0.982 57 V HN 0.737 nan 8.190 nan 0.000 0.443 58 R N 3.121 123.587 120.500 -0.058 0.000 2.439 58 R HA 0.698 5.039 4.340 0.001 0.000 0.310 58 R C 0.009 176.293 176.300 -0.027 0.000 0.955 58 R CA 0.461 56.539 56.100 -0.037 0.000 0.853 58 R CB 1.601 31.875 30.300 -0.044 0.000 1.171 58 R HN 1.152 nan 8.270 nan 0.000 0.449 59 G N 2.557 111.349 108.800 -0.013 0.000 2.440 59 G HA2 -0.152 3.809 3.960 0.001 0.000 0.684 59 G HA3 -0.152 3.809 3.960 0.001 0.000 0.684 59 G C -1.503 173.398 174.900 0.002 0.000 1.309 59 G CA -0.958 44.138 45.100 -0.006 0.000 0.931 59 G HN 0.558 nan 8.290 nan 0.000 0.612 60 K N 0.237 120.642 120.400 0.008 0.000 2.383 60 K HA 0.609 4.930 4.320 0.001 0.000 0.286 60 K C 0.243 176.861 176.600 0.030 0.000 1.051 60 K CA 0.462 56.761 56.287 0.020 0.000 0.974 60 K CB 0.363 32.876 32.500 0.022 0.000 0.968 60 K HN 1.598 nan 8.250 nan 0.000 0.475 61 A N 4.270 127.116 122.820 0.043 0.000 2.604 61 A HA 0.287 4.608 4.320 0.001 0.000 0.295 61 A C -2.184 175.465 177.584 0.108 0.000 1.067 61 A CA -0.733 51.343 52.037 0.066 0.000 0.683 61 A CB 0.762 19.783 19.000 0.035 0.000 1.281 61 A HN 0.723 nan 8.150 nan 0.000 0.407 62 Y N 1.489 121.786 120.300 -0.004 0.000 2.326 62 Y HA 0.715 5.265 4.550 0.000 0.000 0.337 62 Y C -0.556 175.343 175.900 -0.002 0.000 1.023 62 Y CA -0.298 57.801 58.100 -0.001 0.000 1.143 62 Y CB 0.818 39.278 38.460 0.001 0.000 1.183 62 Y HN 0.537 nan 8.280 nan 0.000 0.485 63 I N 5.995 126.438 120.570 -0.213 0.000 2.498 63 I HA 0.333 4.503 4.170 0.001 0.000 0.290 63 I C -1.121 174.879 176.117 -0.194 0.000 1.032 63 I CA -0.765 60.460 61.300 -0.124 0.000 1.073 63 I CB 2.093 40.036 38.000 -0.095 0.000 1.251 63 I HN 0.513 nan 8.210 nan 0.000 0.426 64 Q N 4.483 124.229 119.800 -0.090 0.000 2.333 64 Q HA 0.589 4.930 4.340 0.001 0.000 0.267 64 Q C -0.496 175.429 176.000 -0.124 0.000 1.012 64 Q CA -0.784 54.963 55.803 -0.094 0.000 0.824 64 Q CB 2.643 31.374 28.738 -0.012 0.000 1.290 64 Q HN 0.757 nan 8.270 nan 0.000 0.449 65 T N -2.193 112.264 114.554 -0.161 0.000 2.858 65 T HA 0.380 4.730 4.350 0.001 0.000 0.285 65 T C 0.689 175.223 174.700 -0.276 0.000 1.052 65 T CA -0.898 61.051 62.100 -0.251 0.000 1.009 65 T CB 1.495 70.215 68.868 -0.247 0.000 1.241 65 T HN 0.663 nan 8.240 nan 0.000 0.542 66 R N -0.528 119.739 120.500 -0.388 0.000 2.159 66 R HA -0.137 4.203 4.340 0.001 0.000 0.237 66 R C 1.428 177.616 176.300 -0.186 0.000 1.131 66 R CA 1.581 57.496 56.100 -0.308 0.000 0.982 66 R CB -0.427 29.655 30.300 -0.364 0.000 0.868 66 R HN 0.679 nan 8.270 nan 0.000 0.453 67 H N -1.256 117.776 119.070 -0.063 0.000 2.539 67 H HA 0.306 4.863 4.556 0.001 0.000 0.267 67 H C 1.080 176.378 175.328 -0.050 0.000 0.982 67 H CA 0.777 56.797 56.048 -0.047 0.000 1.146 67 H CB 0.531 30.270 29.762 -0.038 0.000 1.382 67 H HN 0.476 nan 8.280 nan 0.000 0.577 68 G N -0.244 108.561 108.800 0.008 0.000 2.297 68 G HA2 -0.141 3.819 3.960 0.001 0.000 0.209 68 G HA3 -0.141 3.819 3.960 0.001 0.000 0.209 68 G C -1.190 173.667 174.900 -0.071 0.000 1.267 68 G CA -0.351 44.737 45.100 -0.019 0.000 1.127 68 G HN 0.129 nan 8.290 nan 0.000 0.498 69 V N 0.552 120.409 119.914 -0.096 0.000 2.617 69 V HA 0.802 4.922 4.120 0.001 0.000 0.298 69 V C 0.313 176.291 176.094 -0.193 0.000 1.048 69 V CA 0.015 62.185 62.300 -0.216 0.000 0.964 69 V CB 1.421 33.083 31.823 -0.269 0.000 1.004 69 V HN 1.004 nan 8.190 nan 0.000 0.466 70 I N 2.447 122.865 120.570 -0.254 0.000 2.913 70 I HA 0.507 4.677 4.170 0.001 0.000 0.302 70 I C -0.952 175.044 176.117 -0.203 0.000 1.246 70 I CA -0.095 61.106 61.300 -0.166 0.000 1.010 70 I CB 2.525 40.471 38.000 -0.090 0.000 1.259 70 I HN 0.694 nan 8.210 nan 0.000 0.434 71 E N 3.906 124.034 120.200 -0.119 0.000 2.199 71 E HA 0.482 4.832 4.350 0.001 0.000 0.265 71 E C -1.136 175.449 176.600 -0.026 0.000 0.882 71 E CA -0.769 55.590 56.400 -0.069 0.000 0.759 71 E CB 1.773 31.465 29.700 -0.013 0.000 1.148 71 E HN 0.596 nan 8.360 nan 0.000 0.412 72 S N 2.509 118.201 115.700 -0.013 0.000 2.586 72 S HA 0.383 4.854 4.470 0.001 0.000 0.274 72 S C -0.155 174.449 174.600 0.008 0.000 1.281 72 S CA -0.846 57.352 58.200 -0.004 0.000 1.035 72 S CB 1.306 64.502 63.200 -0.008 0.000 0.962 72 S HN 0.433 nan 8.310 nan 0.000 0.512 73 E N 0.666 120.870 120.200 0.007 0.000 2.210 73 E HA 0.520 4.870 4.350 0.001 0.000 0.266 73 E C 0.227 176.831 176.600 0.007 0.000 0.883 73 E CA -0.983 55.423 56.400 0.011 0.000 0.761 73 E CB 1.851 31.557 29.700 0.011 0.000 1.156 73 E HN 0.808 nan 8.360 nan 0.000 0.412 74 G N 2.125 110.930 108.800 0.008 0.000 2.634 74 G HA2 0.061 4.021 3.960 0.001 0.000 0.255 74 G HA3 0.061 4.021 3.960 0.001 0.000 0.255 74 G C 0.057 174.961 174.900 0.007 0.000 1.205 74 G CA -0.327 44.777 45.100 0.006 0.000 0.884 74 G HN 0.350 nan 8.290 nan 0.000 0.549 75 K N 0.000 120.404 120.400 0.006 0.000 2.780 75 K HA 0.000 4.320 4.320 0.001 0.000 0.191 75 K CA 0.000 56.291 56.287 0.007 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