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 2zd0_1_B DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIES 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 0.000 174.725 174.600 0.208 0.000 1.055 7 S CA 0.000 58.280 58.200 0.133 0.000 1.107 7 S CB 0.000 63.269 63.200 0.116 0.000 0.593 8 D N 3.434 123.951 120.400 0.194 0.000 2.423 8 D HA 0.464 5.106 4.640 0.002 0.000 0.238 8 D C 0.132 176.611 176.300 0.298 0.000 1.142 8 D CA 0.860 54.975 54.000 0.192 0.000 0.884 8 D CB 0.373 41.276 40.800 0.171 0.000 1.199 8 D HN 0.497 nan 8.370 nan 0.000 0.438 9 F N -1.092 118.897 119.950 0.065 0.000 2.662 9 F HA 0.638 5.166 4.527 0.002 0.000 0.312 9 F C -1.515 174.244 175.800 -0.067 0.000 1.113 9 F CA -1.113 56.858 58.000 -0.048 0.000 0.951 9 F CB 0.896 39.871 39.000 -0.042 0.000 1.344 9 F HN 0.028 nan 8.300 nan 0.000 0.462 10 V N 2.307 122.254 119.914 0.054 0.000 2.604 10 V HA 0.625 4.746 4.120 0.002 0.000 0.305 10 V C -0.737 175.436 176.094 0.133 0.000 1.043 10 V CA -0.918 61.369 62.300 -0.021 0.000 0.888 10 V CB 1.758 33.516 31.823 -0.108 0.000 0.995 10 V HN 0.784 nan 8.190 nan 0.000 0.429 11 V N 5.916 125.896 119.914 0.111 0.000 2.427 11 V HA 0.554 4.676 4.120 0.002 0.000 0.286 11 V C -0.306 175.841 176.094 0.088 0.000 1.034 11 V CA -0.310 62.077 62.300 0.146 0.000 0.893 11 V CB 1.509 33.453 31.823 0.201 0.000 0.982 11 V HN 0.681 nan 8.190 nan 0.000 0.452 12 I N 4.940 125.560 120.570 0.083 0.000 2.468 12 I HA 0.464 4.636 4.170 0.002 0.000 0.285 12 I C -0.386 175.783 176.117 0.088 0.000 1.039 12 I CA -0.505 60.836 61.300 0.069 0.000 1.074 12 I CB 1.807 39.820 38.000 0.022 0.000 1.228 12 I HN 0.496 nan 8.210 nan 0.000 0.436 13 K N 5.810 126.292 120.400 0.137 0.000 2.425 13 K HA 0.708 5.029 4.320 0.002 0.000 0.259 13 K C -0.385 176.267 176.600 0.086 0.000 0.978 13 K CA -0.476 55.876 56.287 0.107 0.000 0.883 13 K CB 1.663 34.234 32.500 0.118 0.000 1.110 13 K HN 0.741 nan 8.250 nan 0.000 0.436 14 A N 4.930 127.777 122.820 0.044 0.000 2.520 14 A HA 0.143 4.464 4.320 0.002 0.000 0.245 14 A C 0.637 178.238 177.584 0.028 0.000 1.072 14 A CA 0.010 52.065 52.037 0.029 0.000 0.761 14 A CB 0.034 19.041 19.000 0.011 0.000 1.004 14 A HN 0.929 nan 8.150 nan 0.000 0.499 15 L N 1.204 122.446 121.223 0.030 0.000 2.693 15 L HA 0.232 4.574 4.340 0.002 0.000 0.235 15 L C 0.895 177.773 176.870 0.013 0.000 1.127 15 L CA 0.280 55.136 54.840 0.025 0.000 0.914 15 L CB -0.315 41.769 42.059 0.042 0.000 1.193 15 L HN 0.989 nan 8.230 nan 0.000 0.502 16 E N -1.933 118.272 120.200 0.009 0.000 2.456 16 E HA 0.274 4.626 4.350 0.002 0.000 0.278 16 E C -1.472 175.128 176.600 -0.001 0.000 1.034 16 E CA -0.961 55.440 56.400 0.003 0.000 0.846 16 E CB 1.137 30.839 29.700 0.003 0.000 1.460 16 E HN -0.228 nan 8.360 nan 0.000 0.463 17 D N -0.379 120.019 120.400 -0.003 0.000 2.302 17 D HA 0.372 5.013 4.640 0.002 0.000 0.248 17 D C 0.687 176.981 176.300 -0.009 0.000 1.094 17 D CA 1.357 55.353 54.000 -0.006 0.000 0.897 17 D CB 1.269 42.066 40.800 -0.006 0.000 1.200 17 D HN 0.835 nan 8.370 nan 0.000 0.429 18 G N 0.973 109.765 108.800 -0.013 0.000 2.137 18 G HA2 -0.232 3.729 3.960 0.002 0.000 0.237 18 G HA3 -0.232 3.729 3.960 0.002 0.000 0.237 18 G C 0.298 175.182 174.900 -0.026 0.000 1.002 18 G CA -0.122 44.967 45.100 -0.020 0.000 0.702 18 G HN 0.471 nan 8.290 nan 0.000 0.515 19 V N 0.391 120.291 119.914 -0.024 0.000 2.740 19 V HA 0.280 4.401 4.120 0.002 0.000 0.303 19 V C 0.723 176.788 176.094 -0.048 0.000 1.054 19 V CA 0.344 62.626 62.300 -0.030 0.000 1.106 19 V CB 1.003 32.816 31.823 -0.017 0.000 0.957 19 V HN 0.508 nan 8.190 nan 0.000 0.486 20 N N 2.665 121.324 118.700 -0.068 0.000 2.362 20 N HA 0.620 5.362 4.740 0.002 0.000 0.298 20 N C -1.294 174.147 175.510 -0.114 0.000 1.048 20 N CA -0.664 52.325 53.050 -0.103 0.000 0.858 20 N CB 2.307 40.714 38.487 -0.134 0.000 1.218 20 N HN 0.401 nan 8.380 nan 0.000 0.488 21 V N 2.961 122.804 119.914 -0.119 0.000 2.378 21 V HA 0.453 4.575 4.120 0.002 0.000 0.288 21 V C -0.453 175.540 176.094 -0.168 0.000 1.016 21 V CA -0.599 61.631 62.300 -0.117 0.000 0.840 21 V CB 0.712 32.495 31.823 -0.065 0.000 0.994 21 V HN 0.557 nan 8.190 nan 0.000 0.431 22 I N 3.898 124.329 120.570 -0.230 0.000 2.406 22 I HA 0.625 4.797 4.170 0.002 0.000 0.290 22 I C 0.858 176.820 176.117 -0.258 0.000 0.999 22 I CA -0.063 61.036 61.300 -0.335 0.000 1.124 22 I CB 1.844 39.459 38.000 -0.643 0.000 1.289 22 I HN 0.661 nan 8.210 nan 0.000 0.441 23 G N 6.294 114.932 108.800 -0.270 0.000 2.372 23 G HA2 0.615 4.576 3.960 0.002 0.000 0.283 23 G HA3 0.615 4.576 3.960 0.002 0.000 0.283 23 G C -0.857 173.854 174.900 -0.316 0.000 1.177 23 G CA -0.305 44.619 45.100 -0.293 0.000 0.842 23 G HN 0.291 nan 8.290 nan 0.000 0.503 24 L N 1.394 122.626 121.223 0.014 0.000 2.325 24 L HA 0.431 4.773 4.340 0.002 0.000 0.278 24 L C 1.102 178.157 176.870 0.308 0.000 1.023 24 L CA -0.614 54.342 54.840 0.194 0.000 0.811 24 L CB 1.906 44.110 42.059 0.242 0.000 1.249 24 L HN 0.670 nan 8.230 nan 0.000 0.431 25 T N -0.145 114.617 114.554 0.347 0.000 2.888 25 T HA 0.257 4.608 4.350 0.002 0.000 0.301 25 T C 0.358 175.176 174.700 0.197 0.000 1.001 25 T CA -0.616 61.680 62.100 0.327 0.000 1.147 25 T CB 0.423 69.436 68.868 0.240 0.000 0.931 25 T HN 0.561 nan 8.240 nan 0.000 0.541 26 R N 1.711 122.310 120.500 0.163 0.000 2.643 26 R HA 0.503 4.844 4.340 0.002 0.000 0.270 26 R C 0.764 177.097 176.300 0.056 0.000 1.061 26 R CA 1.035 57.188 56.100 0.088 0.000 1.107 26 R CB -0.308 30.021 30.300 0.048 0.000 0.999 26 R HN 1.212 nan 8.270 nan 0.000 0.460 27 G N 0.677 109.498 108.800 0.034 0.000 2.353 27 G HA2 -0.017 3.945 3.960 0.002 0.000 0.615 27 G HA3 -0.017 3.945 3.960 0.002 0.000 0.615 27 G C 0.159 175.074 174.900 0.024 0.000 1.280 27 G CA -0.159 44.954 45.100 0.023 0.000 1.000 27 G HN 0.730 nan 8.290 nan 0.000 0.516 28 A N -0.784 122.046 122.820 0.017 0.000 1.908 28 A HA 0.172 4.493 4.320 0.002 0.000 0.218 28 A C 1.010 178.605 177.584 0.018 0.000 1.181 28 A CA 2.524 54.569 52.037 0.014 0.000 0.627 28 A CB -0.448 18.558 19.000 0.010 0.000 0.818 28 A HN 0.699 nan 8.150 nan 0.000 0.445 29 D N -0.094 120.321 120.400 0.024 0.000 2.210 29 D HA 0.479 5.121 4.640 0.002 0.000 0.249 29 D C -0.648 175.676 176.300 0.040 0.000 1.062 29 D CA 0.411 54.426 54.000 0.024 0.000 0.891 29 D CB 1.248 42.062 40.800 0.024 0.000 1.186 29 D HN 0.060 nan 8.370 nan 0.000 0.432 30 T N 2.633 117.203 114.554 0.026 0.000 2.815 30 T HA 0.637 4.989 4.350 0.002 0.000 0.289 30 T C 0.006 174.702 174.700 -0.006 0.000 1.000 30 T CA -0.942 61.182 62.100 0.040 0.000 0.958 30 T CB 0.966 69.856 68.868 0.035 0.000 0.944 30 T HN 0.407 nan 8.240 nan 0.000 0.442 31 R N 0.957 121.474 120.500 0.028 0.000 2.710 31 R HA 0.640 4.982 4.340 0.002 0.000 0.270 31 R C -1.571 174.794 176.300 0.108 0.000 1.021 31 R CA -1.086 54.975 56.100 -0.065 0.000 0.889 31 R CB 0.753 31.029 30.300 -0.040 0.000 1.243 31 R HN 0.203 nan 8.270 nan 0.000 0.464 32 F N 2.731 122.693 119.950 0.020 0.000 2.506 32 F HA 0.168 4.696 4.527 0.000 0.000 0.371 32 F C 1.417 177.225 175.800 0.012 0.000 1.078 32 F CA -0.573 57.407 58.000 -0.033 0.000 1.195 32 F CB 0.342 39.315 39.000 -0.045 0.000 1.099 32 F HN 0.778 nan 8.300 nan 0.000 0.548 33 H N -0.459 118.768 119.070 0.262 0.000 2.595 33 H HA 0.244 4.802 4.556 0.003 0.000 0.265 33 H C -0.163 175.297 175.328 0.220 0.000 0.953 33 H CA 0.361 56.523 56.048 0.190 0.000 1.197 33 H CB 0.072 29.923 29.762 0.150 0.000 1.438 33 H HN 0.604 nan 8.280 nan 0.000 0.531 34 H N -0.633 118.385 119.070 -0.087 0.000 3.121 34 H HA 0.456 5.014 4.556 0.003 0.000 0.337 34 H C -1.742 173.519 175.328 -0.111 0.000 1.198 34 H CA -0.603 55.437 56.048 -0.013 0.000 1.274 34 H CB 1.783 31.618 29.762 0.120 0.000 1.954 34 H HN 0.155 nan 8.280 nan 0.000 0.531 35 S N 3.307 118.537 115.700 -0.784 0.000 2.659 35 S HA 0.356 4.828 4.470 0.002 0.000 0.312 35 S C -1.168 173.055 174.600 -0.629 0.000 1.114 35 S CA -0.695 57.176 58.200 -0.550 0.000 1.063 35 S CB 0.963 63.972 63.200 -0.318 0.000 0.996 35 S HN 0.616 nan 8.310 nan 0.000 0.478 36 E N 3.375 123.361 120.200 -0.357 0.000 2.174 36 E HA 0.325 4.677 4.350 0.002 0.000 0.282 36 E C -0.496 176.045 176.600 -0.100 0.000 0.992 36 E CA -0.476 55.841 56.400 -0.137 0.000 0.803 36 E CB 0.888 30.625 29.700 0.062 0.000 1.090 36 E HN 0.609 nan 8.360 nan 0.000 0.396 37 K N 5.323 125.681 120.400 -0.071 0.000 2.201 37 K HA 0.346 4.667 4.320 0.002 0.000 0.278 37 K C -1.044 175.540 176.600 -0.027 0.000 1.027 37 K CA -0.477 55.778 56.287 -0.053 0.000 0.909 37 K CB 0.524 32.995 32.500 -0.048 0.000 1.062 37 K HN 0.515 nan 8.250 nan 0.000 0.465 38 L N 3.861 125.069 121.223 -0.024 0.000 2.333 38 L HA 0.352 4.693 4.340 0.002 0.000 0.280 38 L C -0.362 176.502 176.870 -0.011 0.000 1.004 38 L CA -1.110 53.723 54.840 -0.012 0.000 0.820 38 L CB 1.783 43.837 42.059 -0.007 0.000 1.247 38 L HN 0.722 nan 8.230 nan 0.000 0.416 39 D N 1.864 122.259 120.400 -0.007 0.000 2.388 39 D HA 0.140 4.781 4.640 0.002 0.000 0.254 39 D C -0.059 176.239 176.300 -0.003 0.000 1.111 39 D CA -0.534 53.462 54.000 -0.006 0.000 0.993 39 D CB 1.350 42.146 40.800 -0.006 0.000 1.118 39 D HN 0.290 nan 8.370 nan 0.000 0.502 40 K N -0.069 120.330 120.400 -0.003 0.000 2.466 40 K HA 0.123 4.444 4.320 0.002 0.000 0.278 40 K C 0.892 177.490 176.600 -0.004 0.000 1.048 40 K CA 0.940 57.225 56.287 -0.002 0.000 1.088 40 K CB -0.157 32.342 32.500 -0.003 0.000 0.884 40 K HN 0.636 nan 8.250 nan 0.000 0.478 41 G N 2.922 111.720 108.800 -0.003 0.000 2.176 41 G HA2 -0.270 3.691 3.960 0.002 0.000 0.253 41 G HA3 -0.270 3.691 3.960 0.002 0.000 0.253 41 G C -0.297 174.599 174.900 -0.006 0.000 0.979 41 G CA 0.206 45.301 45.100 -0.010 0.000 0.641 41 G HN 0.684 nan 8.290 nan 0.000 0.530 42 E N -0.002 120.197 120.200 -0.001 0.000 2.354 42 E HA 0.479 4.830 4.350 0.002 0.000 0.269 42 E C -0.039 176.567 176.600 0.010 0.000 1.036 42 E CA -0.303 56.098 56.400 0.002 0.000 0.876 42 E CB 1.934 31.634 29.700 0.001 0.000 1.009 42 E HN 0.145 nan 8.360 nan 0.000 0.416 43 V N 3.641 123.561 119.914 0.011 0.000 2.555 43 V HA 0.333 4.454 4.120 0.002 0.000 0.302 43 V C -0.696 175.408 176.094 0.018 0.000 1.038 43 V CA -0.869 61.445 62.300 0.023 0.000 0.887 43 V CB 1.595 33.432 31.823 0.024 0.000 0.991 43 V HN 0.435 nan 8.190 nan 0.000 0.434 44 L N 5.891 127.128 121.223 0.025 0.000 2.349 44 L HA 0.693 5.035 4.340 0.002 0.000 0.278 44 L C -0.910 175.974 176.870 0.024 0.000 0.996 44 L CA 0.033 54.882 54.840 0.015 0.000 0.825 44 L CB 1.418 43.483 42.059 0.010 0.000 1.243 44 L HN 0.555 nan 8.230 nan 0.000 0.412 45 I N 5.528 126.101 120.570 0.005 0.000 2.328 45 I HA 0.720 4.891 4.170 0.002 0.000 0.287 45 I C -0.014 176.093 176.117 -0.017 0.000 1.012 45 I CA -0.062 61.245 61.300 0.011 0.000 1.195 45 I CB 1.507 39.468 38.000 -0.065 0.000 1.350 45 I HN 0.693 nan 8.210 nan 0.000 0.464 46 A N 6.074 128.908 122.820 0.023 0.000 2.356 46 A HA 0.713 5.035 4.320 0.002 0.000 0.310 46 A C -0.583 176.975 177.584 -0.044 0.000 1.075 46 A CA -0.651 51.366 52.037 -0.032 0.000 0.746 46 A CB 1.055 20.016 19.000 -0.065 0.000 1.221 46 A HN 0.648 nan 8.150 nan 0.000 0.443 47 Q N 0.600 120.377 119.800 -0.038 0.000 2.221 47 Q HA 0.498 4.839 4.340 0.002 0.000 0.242 47 Q C -1.209 174.704 176.000 -0.145 0.000 0.940 47 Q CA -0.332 55.468 55.803 -0.005 0.000 0.896 47 Q CB 1.190 29.969 28.738 0.068 0.000 1.226 47 Q HN 0.655 nan 8.270 nan 0.000 0.463 48 F N 0.873 120.884 119.950 0.102 0.000 2.399 48 F HA 0.247 4.775 4.527 0.002 0.000 0.342 48 F C 0.965 176.811 175.800 0.076 0.000 1.106 48 F CA 0.059 58.108 58.000 0.082 0.000 1.196 48 F CB 1.064 40.098 39.000 0.057 0.000 1.163 48 F HN 0.482 nan 8.300 nan 0.000 0.547 49 T N -1.942 112.769 114.554 0.262 0.000 2.778 49 T HA 0.259 4.611 4.350 0.002 0.000 0.293 49 T C 0.695 175.459 174.700 0.106 0.000 1.144 49 T CA -0.787 61.410 62.100 0.161 0.000 1.010 49 T CB 1.347 70.305 68.868 0.149 0.000 1.325 49 T HN 0.639 nan 8.240 nan 0.000 0.515 50 E N -0.526 119.690 120.200 0.026 0.000 2.219 50 E HA -0.240 4.112 4.350 0.002 0.000 0.198 50 E C 1.081 177.506 176.600 -0.290 0.000 0.998 50 E CA 1.642 57.959 56.400 -0.139 0.000 0.818 50 E CB -0.140 29.435 29.700 -0.209 0.000 0.741 50 E HN 0.750 nan 8.360 nan 0.000 0.477 51 H N -1.994 117.093 119.070 0.028 0.000 2.750 51 H HA 0.225 4.782 4.556 0.002 0.000 0.263 51 H C -0.355 175.026 175.328 0.088 0.000 0.964 51 H CA 0.615 56.656 56.048 -0.012 0.000 1.205 51 H CB 1.176 30.848 29.762 -0.150 0.000 1.454 51 H HN -0.121 nan 8.280 nan 0.000 0.503 52 T N 0.025 114.743 114.554 0.273 0.000 2.815 52 T HA 0.215 4.567 4.350 0.002 0.000 0.289 52 T C 0.545 175.465 174.700 0.366 0.000 1.000 52 T CA -0.390 61.932 62.100 0.369 0.000 0.958 52 T CB 1.422 70.524 68.868 0.389 0.000 0.944 52 T HN 0.300 nan 8.240 nan 0.000 0.442 53 S N 1.117 117.007 115.700 0.318 0.000 2.540 53 S HA 0.627 5.099 4.470 0.002 0.000 0.222 53 S C 0.597 175.361 174.600 0.273 0.000 1.008 53 S CA -0.317 58.034 58.200 0.251 0.000 0.939 53 S CB 0.512 63.772 63.200 0.100 0.000 0.865 53 S HN 0.833 nan 8.310 nan 0.000 0.499 54 A N 0.910 123.936 122.820 0.344 0.000 2.515 54 A HA 0.818 5.140 4.320 0.002 0.000 0.298 54 A C -1.299 176.446 177.584 0.267 0.000 1.059 54 A CA -0.778 51.459 52.037 0.333 0.000 0.698 54 A CB 1.150 20.265 19.000 0.192 0.000 1.289 54 A HN 0.383 nan 8.150 nan 0.000 0.404 55 I N 1.172 121.875 120.570 0.221 0.000 2.466 55 I HA 0.411 4.582 4.170 0.002 0.000 0.289 55 I C -0.244 175.881 176.117 0.014 0.000 1.026 55 I CA -0.454 60.877 61.300 0.051 0.000 1.078 55 I CB 2.229 40.200 38.000 -0.049 0.000 1.249 55 I HN 0.684 nan 8.210 nan 0.000 0.429 56 K N 5.352 125.710 120.400 -0.069 0.000 2.182 56 K HA 0.730 5.051 4.320 0.002 0.000 0.262 56 K C -1.435 175.095 176.600 -0.118 0.000 0.957 56 K CA -0.552 55.680 56.287 -0.092 0.000 0.842 56 K CB 1.869 34.273 32.500 -0.160 0.000 1.099 56 K HN 0.385 nan 8.250 nan 0.000 0.438 57 V N 4.815 124.683 119.914 -0.077 0.000 2.448 57 V HA 0.479 4.600 4.120 0.002 0.000 0.295 57 V C -0.556 175.500 176.094 -0.062 0.000 1.025 57 V CA -0.879 61.379 62.300 -0.071 0.000 0.859 57 V CB 1.454 33.251 31.823 -0.044 0.000 0.988 57 V HN 0.767 nan 8.190 nan 0.000 0.431 58 R N 3.033 123.490 120.500 -0.071 0.000 2.494 58 R HA 0.796 5.138 4.340 0.002 0.000 0.305 58 R C 0.276 176.554 176.300 -0.037 0.000 0.959 58 R CA -0.173 55.896 56.100 -0.052 0.000 0.864 58 R CB 1.991 32.252 30.300 -0.065 0.000 1.159 58 R HN 1.150 nan 8.270 nan 0.000 0.446 59 G N 1.824 110.611 108.800 -0.022 0.000 2.541 59 G HA2 -0.190 3.771 3.960 0.002 0.000 0.686 59 G HA3 -0.190 3.771 3.960 0.002 0.000 0.686 59 G C -1.211 173.687 174.900 -0.005 0.000 1.286 59 G CA -0.989 44.103 45.100 -0.013 0.000 0.894 59 G HN 0.500 nan 8.290 nan 0.000 0.575 60 K N 0.353 120.754 120.400 0.003 0.000 2.349 60 K HA 0.584 4.905 4.320 0.002 0.000 0.289 60 K C 0.205 176.820 176.600 0.025 0.000 1.064 60 K CA 0.455 56.750 56.287 0.014 0.000 0.947 60 K CB 0.208 32.718 32.500 0.015 0.000 1.007 60 K HN 1.521 nan 8.250 nan 0.000 0.478 61 A N 4.530 127.371 122.820 0.035 0.000 2.520 61 A HA 0.239 4.560 4.320 0.002 0.000 0.298 61 A C -1.992 175.647 177.584 0.092 0.000 1.051 61 A CA -0.754 51.318 52.037 0.058 0.000 0.690 61 A CB 0.736 19.755 19.000 0.030 0.000 1.281 61 A HN 0.760 nan 8.150 nan 0.000 0.402 62 Y N 2.433 122.732 120.300 -0.001 0.000 2.336 62 Y HA 0.687 5.238 4.550 0.002 0.000 0.335 62 Y C -0.645 175.257 175.900 0.003 0.000 1.046 62 Y CA -0.165 57.937 58.100 0.002 0.000 1.198 62 Y CB 0.518 38.981 38.460 0.004 0.000 1.182 62 Y HN 0.519 nan 8.280 nan 0.000 0.502 63 I N 6.523 126.864 120.570 -0.381 0.000 2.466 63 I HA 0.297 4.468 4.170 0.002 0.000 0.289 63 I C -0.852 175.045 176.117 -0.366 0.000 1.026 63 I CA -0.704 60.453 61.300 -0.238 0.000 1.078 63 I CB 1.999 39.920 38.000 -0.132 0.000 1.249 63 I HN 0.564 nan 8.210 nan 0.000 0.429 64 Q N 4.049 123.740 119.800 -0.181 0.000 2.333 64 Q HA 0.628 4.969 4.340 0.002 0.000 0.267 64 Q C -0.624 175.304 176.000 -0.119 0.000 1.012 64 Q CA -0.532 55.188 55.803 -0.139 0.000 0.824 64 Q CB 2.502 31.249 28.738 0.014 0.000 1.290 64 Q HN 0.775 nan 8.270 nan 0.000 0.449 65 T N -1.181 113.284 114.554 -0.148 0.000 2.838 65 T HA 0.368 4.720 4.350 0.002 0.000 0.292 65 T C 0.685 175.244 174.700 -0.235 0.000 1.113 65 T CA -0.720 61.249 62.100 -0.219 0.000 1.008 65 T CB 1.365 70.116 68.868 -0.194 0.000 1.259 65 T HN 0.686 nan 8.240 nan 0.000 0.520 66 R N -0.491 119.806 120.500 -0.338 0.000 2.153 66 R HA -0.188 4.153 4.340 0.002 0.000 0.252 66 R C 1.730 177.954 176.300 -0.126 0.000 1.158 66 R CA 2.119 58.054 56.100 -0.275 0.000 0.975 66 R CB -0.511 29.571 30.300 -0.362 0.000 0.871 66 R HN 0.654 nan 8.270 nan 0.000 0.450 67 H N -1.426 117.606 119.070 -0.064 0.000 2.555 67 H HA 0.230 4.787 4.556 0.002 0.000 0.269 67 H C 1.202 176.501 175.328 -0.049 0.000 0.988 67 H CA 0.920 56.939 56.048 -0.048 0.000 1.178 67 H CB 0.323 30.060 29.762 -0.041 0.000 1.373 67 H HN 0.493 nan 8.280 nan 0.000 0.588 68 G N -0.567 108.249 108.800 0.025 0.000 2.297 68 G HA2 -0.085 3.877 3.960 0.002 0.000 0.209 68 G HA3 -0.085 3.877 3.960 0.002 0.000 0.209 68 G C -1.377 173.484 174.900 -0.065 0.000 1.267 68 G CA -0.323 44.772 45.100 -0.009 0.000 1.127 68 G HN 0.139 nan 8.290 nan 0.000 0.498 69 V N 1.023 120.885 119.914 -0.088 0.000 2.581 69 V HA 0.730 4.851 4.120 0.002 0.000 0.303 69 V C 0.340 176.325 176.094 -0.183 0.000 1.041 69 V CA -0.335 61.840 62.300 -0.208 0.000 0.907 69 V CB 1.437 33.128 31.823 -0.219 0.000 0.994 69 V HN 1.044 nan 8.190 nan 0.000 0.442 70 I N 1.201 121.617 120.570 -0.256 0.000 2.493 70 I HA 0.590 4.762 4.170 0.002 0.000 0.279 70 I C -0.424 175.574 176.117 -0.199 0.000 1.045 70 I CA -0.468 60.733 61.300 -0.166 0.000 1.106 70 I CB 1.524 39.467 38.000 -0.094 0.000 1.216 70 I HN 0.678 nan 8.210 nan 0.000 0.459 71 E N 4.995 125.122 120.200 -0.122 0.000 2.081 71 E HA 0.375 4.727 4.350 0.002 0.000 0.281 71 E C -0.250 176.367 176.600 0.028 0.000 0.986 71 E CA -0.333 56.067 56.400 0.001 0.000 0.796 71 E CB 1.213 31.013 29.700 0.166 0.000 1.085 71 E HN 0.713 nan 8.360 nan 0.000 0.398 72 S N 0.000 115.717 115.700 0.029 0.000 2.498 72 S HA 0.000 4.471 4.470 0.002 0.000 0.327 72 S CA 0.000 58.215 58.200 0.024 0.000 1.107 72 S CB 0.000 63.212 63.200 0.020 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517