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 2fyu_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.884 174.900 -0.027 0.000 0.000 1 G CA 0.000 45.087 45.100 -0.021 0.000 0.000 2 R N 1.403 121.873 120.500 -0.050 0.000 2.428 2 R HA 0.601 4.941 4.340 0.000 0.000 0.294 2 R C -0.603 175.635 176.300 -0.103 0.000 1.000 2 R CA -0.554 55.501 56.100 -0.076 0.000 0.960 2 R CB 1.796 32.028 30.300 -0.114 0.000 1.076 2 R HN 0.646 nan 8.270 nan 0.000 0.475 3 Q N 1.286 121.037 119.800 -0.082 0.000 2.397 3 Q HA 0.370 4.710 4.340 0.000 0.000 0.275 3 Q C -1.028 174.890 176.000 -0.136 0.000 1.090 3 Q CA -0.714 55.043 55.803 -0.077 0.000 0.809 3 Q CB 1.750 30.518 28.738 0.049 0.000 1.362 3 Q HN 0.351 nan 8.270 nan 0.000 0.431 4 F N 1.257 121.195 119.950 -0.020 0.000 2.607 4 F HA 0.257 4.784 4.527 0.000 0.000 0.374 4 F C 1.683 177.416 175.800 -0.112 0.000 1.104 4 F CA 2.061 60.034 58.000 -0.046 0.000 1.296 4 F CB 0.439 39.413 39.000 -0.043 0.000 1.085 4 F HN 0.892 nan 8.300 nan 0.000 0.584 5 G N 1.690 110.535 108.800 0.073 0.000 2.258 5 G HA2 -0.320 3.640 3.960 0.000 0.000 0.233 5 G HA3 -0.320 3.640 3.960 0.000 0.000 0.233 5 G C 0.474 175.296 174.900 -0.130 0.000 1.006 5 G CA 0.223 45.264 45.100 -0.098 0.000 0.620 5 G HN 0.807 nan 8.290 nan 0.000 0.511 6 H N -0.275 118.797 119.070 0.004 0.000 2.785 6 H HA 0.472 5.028 4.556 0.000 0.000 0.268 6 H C 2.252 177.553 175.328 -0.046 0.000 1.153 6 H CA -0.228 55.807 56.048 -0.022 0.000 1.111 6 H CB 0.433 30.180 29.762 -0.025 0.000 1.633 6 H HN 0.339 nan 8.280 nan 0.000 0.576 7 L N -0.509 120.740 121.223 0.044 0.000 2.013 7 L HA 0.075 4.415 4.340 0.000 0.000 0.204 7 L C 1.018 177.885 176.870 -0.005 0.000 1.081 7 L CA 1.035 55.862 54.840 -0.022 0.000 0.751 7 L CB 0.197 42.201 42.059 -0.092 0.000 0.901 7 L HN 0.081 nan 8.230 nan 0.000 0.440 8 T N -1.984 112.573 114.554 0.005 0.000 2.739 8 T HA 0.286 4.636 4.350 0.000 0.000 0.303 8 T C -1.508 173.194 174.700 0.003 0.000 1.389 8 T CA -0.753 61.348 62.100 0.001 0.000 1.001 8 T CB 1.642 70.505 68.868 -0.008 0.000 1.436 8 T HN 0.081 nan 8.240 nan 0.000 0.500 9 R N 2.040 122.537 120.500 -0.006 0.000 2.254 9 R HA 0.687 5.027 4.340 0.000 0.000 0.318 9 R C -1.486 174.795 176.300 -0.031 0.000 1.031 9 R CA -0.346 55.743 56.100 -0.018 0.000 0.905 9 R CB 0.444 30.732 30.300 -0.019 0.000 1.050 9 R HN 0.408 nan 8.270 nan 0.000 0.456 10 V N 5.646 125.532 119.914 -0.045 0.000 2.577 10 V HA 0.519 4.639 4.120 0.000 0.000 0.303 10 V C -0.396 175.624 176.094 -0.125 0.000 1.042 10 V CA -0.866 61.396 62.300 -0.064 0.000 0.872 10 V CB 1.895 33.696 31.823 -0.037 0.000 0.998 10 V HN 0.817 nan 8.190 nan 0.000 0.423 11 R N 3.267 123.646 120.500 -0.202 0.000 2.686 11 R HA 0.629 4.969 4.340 0.000 0.000 0.286 11 R C -0.352 175.710 176.300 -0.396 0.000 0.969 11 R CA -0.801 55.024 56.100 -0.459 0.000 0.898 11 R CB 1.345 31.177 30.300 -0.780 0.000 1.183 11 R HN 0.961 nan 8.270 nan 0.000 0.456 12 H N -1.552 117.511 119.070 -0.012 0.000 3.049 12 H HA -0.108 4.448 4.556 0.000 0.000 0.250 12 H C -0.747 174.569 175.328 -0.020 0.000 1.219 12 H CA 0.340 56.380 56.048 -0.013 0.000 1.117 12 H CB -1.906 27.853 29.762 -0.005 0.000 1.251 12 H HN 0.204 nan 8.280 nan 0.000 0.338 13 V N 2.018 121.946 119.914 0.023 0.000 2.347 13 V HA 0.359 4.479 4.120 0.000 0.000 0.280 13 V C 0.908 176.966 176.094 -0.060 0.000 1.021 13 V CA -0.543 61.752 62.300 -0.007 0.000 0.847 13 V CB 1.687 33.501 31.823 -0.014 0.000 0.990 13 V HN 0.132 nan 8.190 nan 0.000 0.444 14 I N 4.239 124.748 120.570 -0.101 0.000 2.331 14 I HA 0.359 4.529 4.170 0.000 0.000 0.292 14 I C 0.542 176.463 176.117 -0.327 0.000 0.998 14 I CA 0.449 61.591 61.300 -0.264 0.000 1.267 14 I CB 1.581 39.362 38.000 -0.366 0.000 1.386 14 I HN 0.549 nan 8.210 nan 0.000 0.476 15 T N 5.807 120.165 114.554 -0.326 0.000 2.771 15 T HA 0.494 4.844 4.350 0.000 0.000 0.281 15 T C -0.769 173.730 174.700 -0.335 0.000 0.982 15 T CA -0.407 61.550 62.100 -0.239 0.000 0.978 15 T CB 0.389 69.198 68.868 -0.099 0.000 0.930 15 T HN 0.152 nan 8.240 nan 0.000 0.447 16 Y N 1.005 121.306 120.300 0.002 0.000 2.341 16 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 16 Y C 0.719 176.618 175.900 -0.003 0.000 1.014 16 Y CA -0.752 57.349 58.100 0.001 0.000 1.111 16 Y CB 1.720 40.182 38.460 0.004 0.000 1.194 16 Y HN 0.526 nan 8.280 nan 0.000 0.462 17 S N 3.009 118.794 115.700 0.141 0.000 2.549 17 S HA 0.633 5.103 4.470 0.000 0.000 0.280 17 S C -1.496 173.142 174.600 0.062 0.000 1.109 17 S CA -0.618 57.626 58.200 0.073 0.000 0.905 17 S CB 1.668 64.886 63.200 0.030 0.000 1.081 17 S HN 0.444 nan 8.310 nan 0.000 0.477 18 L N 1.809 123.055 121.223 0.039 0.000 2.334 18 L HA 0.564 4.904 4.340 0.000 0.000 0.273 18 L C 0.511 177.392 176.870 0.019 0.000 1.013 18 L CA -0.106 54.752 54.840 0.030 0.000 0.816 18 L CB 1.850 43.922 42.059 0.022 0.000 1.278 18 L HN 0.701 nan 8.230 nan 0.000 0.431 19 S N 4.084 119.806 115.700 0.038 0.000 2.561 19 S HA 0.059 4.529 4.470 0.000 0.000 0.294 19 S C -1.448 173.155 174.600 0.006 0.000 1.294 19 S CA -0.596 57.639 58.200 0.057 0.000 1.055 19 S CB 0.471 63.748 63.200 0.128 0.000 0.819 19 S HN 0.561 nan 8.310 nan 0.000 0.503 20 P HA -0.057 nan 4.420 nan 0.000 0.220 20 P C 0.913 178.050 177.300 -0.271 0.000 1.148 20 P CA 1.285 64.244 63.100 -0.235 0.000 0.803 20 P CB -0.118 31.342 31.700 -0.400 0.000 0.782 21 F N 0.587 120.521 119.950 -0.027 0.000 2.604 21 F HA -0.011 4.516 4.527 0.000 0.000 0.298 21 F C 2.191 177.981 175.800 -0.017 0.000 1.131 21 F CA 0.751 58.738 58.000 -0.021 0.000 1.457 21 F CB -0.554 38.436 39.000 -0.017 0.000 1.095 21 F HN -0.091 nan 8.300 nan 0.000 0.574 22 E N 0.453 120.728 120.200 0.125 0.000 2.474 22 E HA 0.016 4.366 4.350 0.000 0.000 0.194 22 E C 0.502 177.120 176.600 0.029 0.000 1.041 22 E CA 0.202 56.645 56.400 0.072 0.000 0.874 22 E CB 0.086 29.822 29.700 0.060 0.000 0.914 22 E HN 0.566 nan 8.360 nan 0.000 0.498 23 Q N -0.628 119.172 119.800 -0.001 0.000 2.553 23 Q HA 0.495 4.835 4.340 0.000 0.000 0.293 23 Q C -0.830 175.135 176.000 -0.057 0.000 1.038 23 Q CA -0.920 54.866 55.803 -0.029 0.000 0.777 23 Q CB 1.555 30.272 28.738 -0.035 0.000 1.487 23 Q HN -0.221 nan 8.270 nan 0.000 0.426 24 R N 0.064 120.526 120.500 -0.064 0.000 2.390 24 R HA 0.415 4.755 4.340 0.000 0.000 0.291 24 R C 0.644 176.863 176.300 -0.136 0.000 1.070 24 R CA 0.590 56.646 56.100 -0.074 0.000 1.014 24 R CB 1.094 31.356 30.300 -0.064 0.000 1.007 24 R HN 0.825 nan 8.270 nan 0.000 0.466 25 A N 3.629 126.336 122.820 -0.189 0.000 1.929 25 A HA -0.022 4.298 4.320 0.000 0.000 0.216 25 A C 0.413 177.600 177.584 -0.661 0.000 1.176 25 A CA 0.948 52.720 52.037 -0.442 0.000 0.628 25 A CB 0.107 18.789 19.000 -0.530 0.000 0.816 25 A HN 0.607 nan 8.150 nan 0.000 0.444 26 F N 0.867 120.743 119.950 -0.123 0.000 2.471 26 F HA 0.303 4.830 4.527 0.000 0.000 0.318 26 F C -2.462 173.304 175.800 -0.056 0.000 1.308 26 F CA -2.503 55.429 58.000 -0.114 0.000 1.162 26 F CB 0.867 39.678 39.000 -0.314 0.000 1.383 26 F HN 0.024 nan 8.300 nan 0.000 0.552 27 P HA 0.125 nan 4.420 nan 0.000 0.281 27 P C -0.552 176.743 177.300 -0.009 0.000 1.286 27 P CA 0.089 63.141 63.100 -0.081 0.000 0.772 27 P CB 0.176 31.835 31.700 -0.069 0.000 0.862 28 H N 0.041 119.171 119.070 0.100 0.000 2.677 28 H HA -0.239 4.317 4.556 0.000 0.000 0.321 28 H C 0.542 175.906 175.328 0.061 0.000 1.171 28 H CA 0.500 56.598 56.048 0.084 0.000 1.139 28 H CB -2.462 27.332 29.762 0.052 0.000 1.515 28 H HN 0.503 nan 8.280 nan 0.000 0.423 29 Y N -0.040 120.241 120.300 -0.032 0.000 2.181 29 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 29 Y C 1.605 177.300 175.900 -0.342 0.000 1.146 29 Y CA 1.883 59.843 58.100 -0.233 0.000 1.164 29 Y CB -0.047 38.158 38.460 -0.425 0.000 0.982 29 Y HN 0.308 nan 8.280 nan 0.000 0.515 30 F N -0.885 119.081 119.950 0.027 0.000 2.220 30 F HA -0.051 4.476 4.527 0.000 0.000 0.290 30 F C 2.777 178.559 175.800 -0.029 0.000 1.080 30 F CA 0.909 58.878 58.000 -0.053 0.000 1.318 30 F CB -1.194 37.820 39.000 0.022 0.000 1.063 30 F HN 0.008 nan 8.300 nan 0.000 0.498 31 S N -0.033 115.793 115.700 0.209 0.000 2.399 31 S HA -0.185 4.285 4.470 0.000 0.000 0.231 31 S C 1.832 176.466 174.600 0.057 0.000 1.022 31 S CA 1.319 59.596 58.200 0.129 0.000 0.983 31 S CB -0.409 62.875 63.200 0.141 0.000 0.803 31 S HN 0.371 nan 8.310 nan 0.000 0.480 32 K N 0.608 121.039 120.400 0.051 0.000 2.335 32 K HA 0.284 4.604 4.320 0.000 0.000 0.195 32 K C 2.201 178.777 176.600 -0.039 0.000 1.058 32 K CA 0.497 56.789 56.287 0.008 0.000 0.988 32 K CB -0.282 32.237 32.500 0.033 0.000 0.880 32 K HN 0.415 nan 8.250 nan 0.000 0.513 33 G N 1.875 110.610 108.800 -0.108 0.000 2.464 33 G HA2 -0.222 3.738 3.960 0.000 0.000 0.214 33 G HA3 -0.222 3.738 3.960 0.000 0.000 0.214 33 G C 1.491 176.313 174.900 -0.130 0.000 1.218 33 G CA 1.216 46.189 45.100 -0.212 0.000 0.794 33 G HN 0.347 nan 8.290 nan 0.000 0.542 34 I N -0.195 120.328 120.570 -0.079 0.000 2.264 34 I HA -0.023 4.147 4.170 0.000 0.000 0.248 34 I C -0.260 175.848 176.117 -0.014 0.000 1.111 34 I CA 1.004 62.290 61.300 -0.023 0.000 1.382 34 I CB -1.505 36.511 38.000 0.026 0.000 1.060 34 I HN 0.077 nan 8.210 nan 0.000 0.418 35 P HA -0.139 nan 4.420 nan 0.000 0.216 35 P C 1.382 178.673 177.300 -0.015 0.000 1.150 35 P CA 1.548 64.642 63.100 -0.010 0.000 0.843 35 P CB -0.195 31.500 31.700 -0.009 0.000 0.787 36 N N -0.699 117.987 118.700 -0.025 0.000 2.135 36 N HA -0.109 4.631 4.740 0.000 0.000 0.186 36 N C 1.824 177.321 175.510 -0.020 0.000 1.027 36 N CA 1.015 54.051 53.050 -0.023 0.000 0.849 36 N CB -1.005 37.464 38.487 -0.030 0.000 1.002 36 N HN -0.048 nan 8.380 nan 0.000 0.425 37 V N 1.878 121.775 119.914 -0.028 0.000 2.392 37 V HA -0.155 3.965 4.120 0.000 0.000 0.249 37 V C 2.177 178.265 176.094 -0.010 0.000 1.059 37 V CA 1.252 63.540 62.300 -0.019 0.000 1.051 37 V CB -0.402 31.407 31.823 -0.023 0.000 0.658 37 V HN 0.215 nan 8.190 nan 0.000 0.455 38 L N -0.027 121.191 121.223 -0.009 0.000 2.017 38 L HA -0.148 4.192 4.340 0.000 0.000 0.208 38 L C 2.854 179.723 176.870 -0.002 0.000 1.073 38 L CA 2.548 57.386 54.840 -0.004 0.000 0.745 38 L CB -1.160 40.897 42.059 -0.003 0.000 0.894 38 L HN 0.411 nan 8.230 nan 0.000 0.432 39 R N 0.180 120.678 120.500 -0.004 0.000 2.096 39 R HA -0.153 4.187 4.340 0.000 0.000 0.235 39 R C 2.401 178.701 176.300 0.001 0.000 1.127 39 R CA 1.175 57.274 56.100 -0.002 0.000 0.968 39 R CB 0.019 30.317 30.300 -0.003 0.000 0.861 39 R HN 0.334 nan 8.270 nan 0.000 0.440 40 R N -0.741 119.758 120.500 -0.001 0.000 2.075 40 R HA -0.051 4.289 4.340 0.000 0.000 0.232 40 R C 2.224 178.528 176.300 0.006 0.000 1.126 40 R CA 1.825 57.927 56.100 0.002 0.000 0.963 40 R CB -0.410 29.890 30.300 0.000 0.000 0.858 40 R HN 0.265 nan 8.270 nan 0.000 0.435 41 T N 0.850 115.407 114.554 0.004 0.000 2.652 41 T HA -0.183 4.167 4.350 0.000 0.000 0.267 41 T C 1.828 176.535 174.700 0.011 0.000 1.039 41 T CA 1.293 63.397 62.100 0.007 0.000 1.153 41 T CB -0.233 68.637 68.868 0.003 0.000 0.863 41 T HN 0.276 nan 8.240 nan 0.000 0.428 42 R N 0.847 121.352 120.500 0.009 0.000 2.103 42 R HA -0.116 4.224 4.340 0.000 0.000 0.242 42 R C 2.568 178.876 176.300 0.012 0.000 1.142 42 R CA 1.544 57.650 56.100 0.010 0.000 0.960 42 R CB -0.469 29.835 30.300 0.007 0.000 0.858 42 R HN 0.410 nan 8.270 nan 0.000 0.439 43 A N -0.240 122.587 122.820 0.011 0.000 2.015 43 A HA -0.160 4.160 4.320 0.000 0.000 0.219 43 A C 2.309 179.902 177.584 0.016 0.000 1.163 43 A CA 1.446 53.490 52.037 0.012 0.000 0.646 43 A CB -0.490 18.516 19.000 0.010 0.000 0.806 43 A HN 0.747 nan 8.150 nan 0.000 0.448 44 C N -1.845 117.467 119.300 0.020 0.000 3.270 44 C HA 0.363 4.823 4.460 0.000 0.000 0.369 44 C C 2.300 177.313 174.990 0.038 0.000 1.326 44 C CA 0.102 59.137 59.018 0.028 0.000 1.846 44 C CB -1.295 26.462 27.740 0.029 0.000 2.534 44 C HN 0.557 nan 8.230 nan 0.000 0.649 45 I N 1.975 122.566 120.570 0.035 0.000 2.145 45 I HA -0.192 3.978 4.170 0.000 0.000 0.244 45 I C 2.321 178.468 176.117 0.051 0.000 1.075 45 I CA 2.103 63.429 61.300 0.044 0.000 1.332 45 I CB -0.911 37.108 38.000 0.032 0.000 1.033 45 I HN 0.274 nan 8.210 nan 0.000 0.410 46 L N -0.400 120.846 121.223 0.038 0.000 2.275 46 L HA -0.076 4.264 4.340 0.000 0.000 0.215 46 L C 2.692 179.581 176.870 0.033 0.000 1.119 46 L CA 1.072 55.932 54.840 0.033 0.000 0.790 46 L CB -0.334 41.739 42.059 0.023 0.000 0.919 46 L HN 0.219 nan 8.230 nan 0.000 0.443 47 R N -1.507 119.015 120.500 0.036 0.000 2.090 47 R HA -0.003 4.337 4.340 0.000 0.000 0.219 47 R C 2.050 178.379 176.300 0.048 0.000 1.100 47 R CA 0.690 56.809 56.100 0.032 0.000 0.991 47 R CB -0.425 29.892 30.300 0.028 0.000 0.893 47 R HN 0.039 nan 8.270 nan 0.000 0.443 48 V N 0.564 120.531 119.914 0.089 0.000 2.300 48 V HA -0.018 4.102 4.120 0.000 0.000 0.241 48 V C 2.258 178.507 176.094 0.258 0.000 1.034 48 V CA 1.759 64.166 62.300 0.177 0.000 1.021 48 V CB -0.838 31.099 31.823 0.188 0.000 0.662 48 V HN 0.356 nan 8.190 nan 0.000 0.458 49 A N 1.029 123.977 122.820 0.215 0.000 1.865 49 A HA -0.131 4.189 4.320 0.000 0.000 0.217 49 A C 0.574 178.276 177.584 0.198 0.000 1.191 49 A CA 2.278 54.461 52.037 0.243 0.000 0.623 49 A CB -2.061 17.021 19.000 0.137 0.000 0.826 49 A HN 0.545 nan 8.150 nan 0.000 0.444 50 P HA -0.095 nan 4.420 nan 0.000 0.218 50 P C -1.434 175.886 177.300 0.034 0.000 1.148 50 P CA 1.484 64.624 63.100 0.067 0.000 0.822 50 P CB -0.822 30.901 31.700 0.038 0.000 0.784 51 P HA -0.137 nan 4.420 nan 0.000 0.215 51 P C 1.140 178.375 177.300 -0.107 0.000 1.153 51 P CA 1.250 64.249 63.100 -0.167 0.000 0.853 51 P CB -0.455 31.006 31.700 -0.399 0.000 0.788 52 F N -0.472 119.562 119.950 0.141 0.000 2.163 52 F HA -0.126 4.401 4.527 0.000 0.000 0.297 52 F C 2.375 178.343 175.800 0.281 0.000 1.094 52 F CA 1.069 59.202 58.000 0.222 0.000 1.290 52 F CB -1.796 37.290 39.000 0.143 0.000 1.017 52 F HN -0.230 nan 8.300 nan 0.000 0.483 53 V N -0.678 119.450 119.914 0.356 0.000 2.324 53 V HA -0.268 3.852 4.120 0.000 0.000 0.250 53 V C 2.326 178.572 176.094 0.252 0.000 1.060 53 V CA 1.860 64.325 62.300 0.275 0.000 1.042 53 V CB -1.688 30.240 31.823 0.175 0.000 0.650 53 V HN 0.222 nan 8.190 nan 0.000 0.450 54 A N -0.079 122.851 122.820 0.183 0.000 1.969 54 A HA -0.060 4.260 4.320 0.000 0.000 0.218 54 A C 2.085 179.762 177.584 0.153 0.000 1.169 54 A CA 1.724 53.837 52.037 0.127 0.000 0.635 54 A CB -0.820 18.223 19.000 0.072 0.000 0.810 54 A HN 0.816 nan 8.150 nan 0.000 0.445 55 F N -0.806 119.220 119.950 0.126 0.000 2.084 55 F HA -0.208 4.319 4.527 0.000 0.000 0.296 55 F C 2.141 178.084 175.800 0.238 0.000 1.111 55 F CA 2.050 60.147 58.000 0.162 0.000 1.224 55 F CB -0.617 38.481 39.000 0.163 0.000 0.991 55 F HN 0.330 nan 8.300 nan 0.000 0.471 56 Y N 1.196 121.314 120.300 -0.304 0.000 2.151 56 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 56 Y C 1.997 177.841 175.900 -0.094 0.000 1.166 56 Y CA 2.270 60.204 58.100 -0.278 0.000 1.163 56 Y CB -0.538 37.918 38.460 -0.007 0.000 0.974 56 Y HN 0.170 nan 8.280 nan 0.000 0.511 57 L N -1.236 119.941 121.223 -0.076 0.000 2.083 57 L HA -0.211 4.129 4.340 0.000 0.000 0.209 57 L C 2.317 179.146 176.870 -0.068 0.000 1.083 57 L CA 1.049 55.838 54.840 -0.085 0.000 0.752 57 L CB -0.739 41.343 42.059 0.038 0.000 0.899 57 L HN 0.134 nan 8.230 nan 0.000 0.433 58 V N -1.161 118.722 119.914 -0.052 0.000 2.453 58 V HA -0.288 3.832 4.120 0.000 0.000 0.247 58 V C 2.212 178.311 176.094 0.009 0.000 1.048 58 V CA 1.444 63.763 62.300 0.031 0.000 1.049 58 V CB -0.584 31.269 31.823 0.050 0.000 0.672 58 V HN 0.388 nan 8.190 nan 0.000 0.457 59 Y N 2.294 122.387 120.300 -0.344 0.000 2.097 59 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 59 Y C 2.823 178.559 175.900 -0.274 0.000 1.152 59 Y CA 2.582 60.447 58.100 -0.392 0.000 1.136 59 Y CB -0.658 37.343 38.460 -0.765 0.000 0.975 59 Y HN 0.430 nan 8.280 nan 0.000 0.498 60 T N -2.611 111.679 114.554 -0.440 0.000 2.812 60 T HA -0.245 4.105 4.350 0.000 0.000 0.264 60 T C 1.646 176.194 174.700 -0.252 0.000 1.042 60 T CA 1.064 62.903 62.100 -0.435 0.000 1.140 60 T CB -1.277 67.307 68.868 -0.474 0.000 0.870 60 T HN 0.653 nan 8.240 nan 0.000 0.445 61 W N 2.606 123.753 121.300 -0.255 0.000 2.333 61 W HA 0.018 4.678 4.660 0.000 0.000 0.316 61 W C 2.569 179.000 176.519 -0.146 0.000 1.215 61 W CA 1.703 58.952 57.345 -0.160 0.000 1.278 61 W CB -0.858 28.534 29.460 -0.113 0.000 1.154 61 W HN 0.299 nan 8.180 nan 0.000 0.486 62 G N -0.839 107.895 108.800 -0.110 0.000 2.418 62 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 62 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 62 G C 1.380 176.090 174.900 -0.316 0.000 1.158 62 G CA 1.727 46.687 45.100 -0.233 0.000 0.771 62 G HN 0.326 nan 8.290 nan 0.000 0.545 63 T N 0.588 114.931 114.554 -0.352 0.000 2.777 63 T HA -0.095 4.255 4.350 0.000 0.000 0.266 63 T C 2.404 176.981 174.700 -0.206 0.000 1.040 63 T CA 1.418 63.356 62.100 -0.270 0.000 1.141 63 T CB -0.202 68.385 68.868 -0.469 0.000 0.868 63 T HN 0.327 nan 8.240 nan 0.000 0.444 64 Q N 0.300 119.914 119.800 -0.310 0.000 2.084 64 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 64 Q C 2.479 178.274 176.000 -0.342 0.000 0.978 64 Q CA 1.470 57.099 55.803 -0.291 0.000 0.844 64 Q CB -0.127 28.444 28.738 -0.279 0.000 0.898 64 Q HN 0.415 nan 8.270 nan 0.000 0.426 65 E N 0.467 120.338 120.200 -0.547 0.000 2.051 65 E HA -0.199 4.151 4.350 0.000 0.000 0.192 65 E C 1.533 177.963 176.600 -0.284 0.000 0.991 65 E CA 1.223 57.286 56.400 -0.561 0.000 0.799 65 E CB -0.353 28.680 29.700 -1.112 0.000 0.748 65 E HN 0.348 nan 8.360 nan 0.000 0.449 66 F N 1.295 121.038 119.950 -0.346 0.000 2.102 66 F HA -0.064 4.463 4.527 0.000 0.000 0.298 66 F C 2.155 177.856 175.800 -0.165 0.000 1.105 66 F CA 2.053 59.923 58.000 -0.216 0.000 1.239 66 F CB -0.542 38.347 39.000 -0.186 0.000 0.991 66 F HN 0.098 nan 8.300 nan 0.000 0.474 67 E N 0.286 120.216 120.200 -0.450 0.000 2.097 67 E HA -0.270 4.080 4.350 0.000 0.000 0.196 67 E C 2.086 178.485 176.600 -0.336 0.000 1.000 67 E CA 1.790 57.924 56.400 -0.444 0.000 0.804 67 E CB -0.103 29.456 29.700 -0.236 0.000 0.740 67 E HN 0.455 nan 8.360 nan 0.000 0.454 68 K N -0.492 119.753 120.400 -0.258 0.000 2.305 68 K HA 0.039 4.359 4.320 0.000 0.000 0.199 68 K C 2.193 178.688 176.600 -0.175 0.000 1.047 68 K CA 0.371 56.543 56.287 -0.193 0.000 0.976 68 K CB 0.142 32.544 32.500 -0.165 0.000 0.765 68 K HN -0.060 nan 8.250 nan 0.000 0.474 69 S N 0.891 116.473 115.700 -0.197 0.000 2.423 69 S HA -0.008 4.462 4.470 0.000 0.000 0.231 69 S C 1.049 175.553 174.600 -0.160 0.000 1.014 69 S CA 1.017 59.130 58.200 -0.146 0.000 0.965 69 S CB 0.154 63.294 63.200 -0.099 0.000 0.785 69 S HN 0.125 nan 8.310 nan 0.000 0.495 70 K N 1.912 122.161 120.400 -0.251 0.000 3.100 70 K HA 0.227 4.547 4.320 0.000 0.000 0.256 70 K C -0.265 176.235 176.600 -0.166 0.000 1.146 70 K CA 0.146 56.293 56.287 -0.233 0.000 1.233 70 K CB 0.026 32.303 32.500 -0.372 0.000 1.226 70 K HN 0.284 nan 8.250 nan 0.000 0.442 71 R N 0.309 120.733 120.500 -0.127 0.000 2.651 71 R HA 0.320 4.660 4.340 0.000 0.000 0.278 71 R C -0.495 175.764 176.300 -0.070 0.000 1.010 71 R CA -0.763 55.280 56.100 -0.095 0.000 0.896 71 R CB 2.123 32.365 30.300 -0.096 0.000 1.211 71 R HN -0.049 nan 8.270 nan 0.000 0.456 72 K N 0.452 120.820 120.400 -0.054 0.000 2.209 72 K HA 0.363 4.683 4.320 0.000 0.000 0.238 72 K C 0.576 177.154 176.600 -0.037 0.000 1.028 72 K CA -0.494 55.768 56.287 -0.041 0.000 0.935 72 K CB 0.681 33.162 32.500 -0.033 0.000 1.162 72 K HN 0.402 nan 8.250 nan 0.000 0.485 73 N N -0.775 117.908 118.700 -0.029 0.000 2.121 73 N HA 0.152 4.892 4.740 0.000 0.000 0.254 73 N C -2.203 173.296 175.510 -0.019 0.000 1.140 73 N CA 0.078 53.114 53.050 -0.024 0.000 0.785 73 N CB 0.238 38.711 38.487 -0.024 0.000 1.564 73 N HN 0.487 nan 8.380 nan 0.000 0.536 74 P HA 0.784 nan 4.420 nan 0.000 0.292 74 P C -1.426 175.866 177.300 -0.013 0.000 1.308 74 P CA -0.544 62.548 63.100 -0.013 0.000 0.933 74 P CB 2.387 34.081 31.700 -0.011 0.000 1.217 75 A N 0.000 122.813 122.820 -0.011 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 75 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486