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 1eby_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.318 177.300 0.030 0.000 1.155 101 P CA 0.000 63.126 63.100 0.043 0.000 0.800 101 P CB 0.000 31.733 31.700 0.054 0.000 0.726 102 Q N 1.695 121.515 119.800 0.034 0.000 2.293 102 Q HA 0.724 5.073 4.340 0.015 0.000 0.261 102 Q C -1.186 174.838 176.000 0.040 0.000 0.960 102 Q CA -0.612 55.211 55.803 0.034 0.000 0.882 102 Q CB 1.016 29.778 28.738 0.039 0.000 1.275 102 Q HN 0.430 nan 8.270 nan 0.000 0.445 103 I N 3.892 124.482 120.570 0.033 0.000 2.410 103 I HA 0.266 4.445 4.170 0.015 0.000 0.286 103 I C 0.225 176.361 176.117 0.032 0.000 1.009 103 I CA -0.773 60.549 61.300 0.036 0.000 1.111 103 I CB 1.934 39.946 38.000 0.021 0.000 1.262 103 I HN 0.727 nan 8.210 nan 0.000 0.443 104 T N 3.534 118.128 114.554 0.066 0.000 2.816 104 T HA 0.477 4.836 4.350 0.015 0.000 0.282 104 T C 0.448 175.125 174.700 -0.037 0.000 0.993 104 T CA -0.566 61.564 62.100 0.051 0.000 0.994 104 T CB 1.288 70.313 68.868 0.263 0.000 1.025 104 T HN 0.474 nan 8.240 nan 0.000 0.529 105 L N -0.240 120.837 121.223 -0.244 0.000 2.965 105 L HA 0.334 4.683 4.340 0.015 0.000 0.254 105 L C 0.874 177.566 176.870 -0.295 0.000 1.220 105 L CA -0.568 54.120 54.840 -0.252 0.000 1.023 105 L CB -0.259 41.633 42.059 -0.278 0.000 1.355 105 L HN 0.756 nan 8.230 nan 0.000 0.545 106 W N 0.597 121.892 121.300 -0.009 0.000 2.465 106 W HA 0.008 4.677 4.660 0.015 0.000 0.268 106 W C 1.079 177.593 176.519 -0.009 0.000 1.242 106 W CA 0.219 57.558 57.345 -0.009 0.000 1.248 106 W CB 0.030 29.486 29.460 -0.006 0.000 1.118 106 W HN 0.232 nan 8.180 nan 0.000 0.587 107 Q N -0.766 119.124 119.800 0.149 0.000 2.528 107 Q HA 0.412 4.761 4.340 0.015 0.000 0.289 107 Q C -0.268 175.751 176.000 0.031 0.000 1.091 107 Q CA -1.261 54.594 55.803 0.087 0.000 0.797 107 Q CB 1.674 30.465 28.738 0.089 0.000 1.466 107 Q HN -0.183 nan 8.270 nan 0.000 0.436 108 R N 2.087 122.598 120.500 0.018 0.000 2.537 108 R HA 0.098 4.447 4.340 0.015 0.000 0.280 108 R C -1.959 174.343 176.300 0.003 0.000 1.058 108 R CA -1.069 55.031 56.100 -0.000 0.000 1.057 108 R CB 0.030 30.329 30.300 -0.001 0.000 0.973 108 R HN 0.304 nan 8.270 nan 0.000 0.438 109 P HA 0.043 nan 4.420 nan 0.000 0.237 109 P C -0.728 176.573 177.300 0.001 0.000 1.788 109 P CA 0.274 63.373 63.100 -0.003 0.000 1.061 109 P CB 0.076 31.767 31.700 -0.015 0.000 1.967 110 L N 3.073 124.300 121.223 0.007 0.000 2.292 110 L HA 0.454 4.803 4.340 0.015 0.000 0.284 110 L C 0.886 177.762 176.870 0.011 0.000 1.065 110 L CA -0.786 54.058 54.840 0.006 0.000 0.806 110 L CB 1.567 43.630 42.059 0.007 0.000 1.175 110 L HN 0.111 nan 8.230 nan 0.000 0.431 111 V N -0.549 119.371 119.914 0.010 0.000 3.141 111 V HA 0.629 4.758 4.120 0.015 0.000 0.312 111 V C -0.143 175.959 176.094 0.012 0.000 1.157 111 V CA -0.662 61.647 62.300 0.015 0.000 1.041 111 V CB 1.939 33.774 31.823 0.020 0.000 1.071 111 V HN 0.623 nan 8.190 nan 0.000 0.441 112 T N 3.783 118.345 114.554 0.014 0.000 2.799 112 T HA 0.714 5.073 4.350 0.015 0.000 0.286 112 T C -0.063 174.644 174.700 0.012 0.000 0.973 112 T CA -0.024 62.081 62.100 0.010 0.000 1.035 112 T CB 0.675 69.548 68.868 0.008 0.000 0.932 112 T HN 0.931 nan 8.240 nan 0.000 0.469 113 I N -0.258 120.316 120.570 0.006 0.000 2.846 113 I HA 0.756 4.935 4.170 0.015 0.000 0.307 113 I C -0.681 175.436 176.117 -0.000 0.000 1.053 113 I CA -1.245 60.059 61.300 0.007 0.000 1.050 113 I CB 2.219 40.222 38.000 0.004 0.000 1.239 113 I HN 0.363 nan 8.210 nan 0.000 0.439 114 K N 5.219 125.619 120.400 -0.000 0.000 2.376 114 K HA 0.711 5.040 4.320 0.015 0.000 0.257 114 K C -1.798 174.796 176.600 -0.010 0.000 0.939 114 K CA -0.707 55.577 56.287 -0.006 0.000 0.809 114 K CB 2.166 34.663 32.500 -0.005 0.000 1.121 114 K HN 0.832 nan 8.250 nan 0.000 0.425 115 I N 2.572 123.131 120.570 -0.018 0.000 2.649 115 I HA 0.325 4.504 4.170 0.015 0.000 0.289 115 I C 0.147 176.244 176.117 -0.033 0.000 1.222 115 I CA 0.094 61.379 61.300 -0.026 0.000 1.046 115 I CB 1.794 39.773 38.000 -0.035 0.000 1.272 115 I HN 0.870 nan 8.210 nan 0.000 0.425 116 G N 4.634 113.414 108.800 -0.033 0.000 2.249 116 G HA2 -0.119 3.850 3.960 0.015 0.000 0.273 116 G HA3 -0.119 3.850 3.960 0.015 0.000 0.273 116 G C 1.042 175.927 174.900 -0.025 0.000 1.036 116 G CA 0.470 45.550 45.100 -0.034 0.000 0.824 116 G HN 2.130 nan 8.290 nan 0.000 0.504 117 G N -1.643 107.146 108.800 -0.019 0.000 2.175 117 G HA2 -0.265 3.704 3.960 0.015 0.000 0.265 117 G HA3 -0.265 3.704 3.960 0.015 0.000 0.265 117 G C 0.267 175.158 174.900 -0.015 0.000 0.979 117 G CA 1.592 46.684 45.100 -0.015 0.000 0.663 117 G HN 1.509 nan 8.290 nan 0.000 0.533 118 Q N -0.573 119.216 119.800 -0.019 0.000 2.345 118 Q HA 0.724 5.073 4.340 0.015 0.000 0.268 118 Q C -0.213 175.778 176.000 -0.016 0.000 1.054 118 Q CA -1.017 54.776 55.803 -0.018 0.000 0.835 118 Q CB 1.090 29.814 28.738 -0.023 0.000 1.339 118 Q HN 0.298 nan 8.270 nan 0.000 0.447 119 L N 3.269 124.484 121.223 -0.013 0.000 2.289 119 L HA 0.536 4.885 4.340 0.015 0.000 0.285 119 L C -0.402 176.462 176.870 -0.011 0.000 1.049 119 L CA -0.292 54.542 54.840 -0.010 0.000 0.804 119 L CB 1.230 43.285 42.059 -0.007 0.000 1.195 119 L HN 0.584 nan 8.230 nan 0.000 0.428 120 K N 2.067 122.461 120.400 -0.010 0.000 2.480 120 K HA 0.435 4.764 4.320 0.015 0.000 0.258 120 K C -1.239 175.357 176.600 -0.007 0.000 0.990 120 K CA -0.872 55.408 56.287 -0.011 0.000 0.857 120 K CB 2.775 35.265 32.500 -0.016 0.000 1.384 120 K HN 0.429 nan 8.250 nan 0.000 0.446 121 E N 0.845 121.041 120.200 -0.007 0.000 2.191 121 E HA 0.599 4.958 4.350 0.015 0.000 0.278 121 E C -1.575 175.021 176.600 -0.006 0.000 0.972 121 E CA -0.602 55.796 56.400 -0.004 0.000 0.804 121 E CB 1.475 31.173 29.700 -0.003 0.000 1.110 121 E HN 0.626 nan 8.360 nan 0.000 0.394 122 A N 3.709 126.527 122.820 -0.003 0.000 2.566 122 A HA 0.569 4.898 4.320 0.015 0.000 0.292 122 A C -1.827 175.754 177.584 -0.005 0.000 1.112 122 A CA -0.767 51.267 52.037 -0.006 0.000 0.707 122 A CB 1.361 20.357 19.000 -0.006 0.000 1.302 122 A HN 0.549 nan 8.150 nan 0.000 0.409 123 L N 1.016 122.234 121.223 -0.008 0.000 2.282 123 L HA 0.568 4.917 4.340 0.015 0.000 0.288 123 L C -0.853 176.010 176.870 -0.012 0.000 1.033 123 L CA -0.313 54.520 54.840 -0.010 0.000 0.807 123 L CB 0.960 43.011 42.059 -0.014 0.000 1.209 123 L HN 0.588 nan 8.230 nan 0.000 0.423 124 L N 4.992 126.208 121.223 -0.012 0.000 2.407 124 L HA 0.264 4.613 4.340 0.015 0.000 0.282 124 L C -0.457 176.400 176.870 -0.021 0.000 1.110 124 L CA -0.012 54.819 54.840 -0.015 0.000 0.863 124 L CB 0.204 42.255 42.059 -0.015 0.000 1.207 124 L HN 0.584 nan 8.230 nan 0.000 0.454 125 D N 2.071 122.458 120.400 -0.022 0.000 2.461 125 D HA 0.099 4.748 4.640 0.015 0.000 0.240 125 D C 1.215 177.499 176.300 -0.026 0.000 1.094 125 D CA -0.377 53.607 54.000 -0.027 0.000 0.868 125 D CB 1.510 42.294 40.800 -0.027 0.000 1.062 125 D HN 0.568 nan 8.370 nan 0.000 0.530 126 T N -0.186 114.351 114.554 -0.029 0.000 3.051 126 T HA 0.020 4.379 4.350 0.015 0.000 0.269 126 T C 1.642 176.326 174.700 -0.027 0.000 1.127 126 T CA 0.668 62.752 62.100 -0.025 0.000 1.107 126 T CB 0.084 68.937 68.868 -0.026 0.000 0.898 126 T HN 0.295 nan 8.240 nan 0.000 0.517 127 G N 0.532 109.312 108.800 -0.033 0.000 2.985 127 G HA2 0.502 4.471 3.960 0.015 0.000 0.209 127 G HA3 0.502 4.471 3.960 0.015 0.000 0.209 127 G C 0.448 175.328 174.900 -0.034 0.000 1.165 127 G CA 0.026 45.105 45.100 -0.035 0.000 0.776 127 G HN 0.805 nan 8.290 nan 0.000 0.541 128 A N 0.483 123.286 122.820 -0.029 0.000 2.260 128 A HA 0.528 4.857 4.320 0.015 0.000 0.314 128 A C 0.690 178.264 177.584 -0.018 0.000 1.257 128 A CA -0.500 51.522 52.037 -0.027 0.000 0.871 128 A CB 0.847 19.832 19.000 -0.025 0.000 1.166 128 A HN 0.060 nan 8.150 nan 0.000 0.522 129 D N 1.041 121.432 120.400 -0.015 0.000 2.144 129 D HA -0.049 4.600 4.640 0.015 0.000 0.200 129 D C 0.031 176.331 176.300 0.000 0.000 0.978 129 D CA 1.444 55.441 54.000 -0.006 0.000 0.833 129 D CB 0.292 41.091 40.800 -0.002 0.000 0.961 129 D HN 0.628 nan 8.370 nan 0.000 0.470 130 D N -0.412 119.988 120.400 0.001 0.000 2.525 130 D HA 0.278 4.927 4.640 0.015 0.000 0.249 130 D C -0.331 175.973 176.300 0.005 0.000 1.072 130 D CA -0.328 53.677 54.000 0.009 0.000 1.067 130 D CB 1.441 42.251 40.800 0.018 0.000 1.282 130 D HN -0.270 nan 8.370 nan 0.000 0.587 131 T N 0.522 115.083 114.554 0.013 0.000 2.771 131 T HA 0.487 4.846 4.350 0.015 0.000 0.281 131 T C -0.289 174.419 174.700 0.013 0.000 0.982 131 T CA -0.505 61.600 62.100 0.009 0.000 0.978 131 T CB 1.001 69.877 68.868 0.012 0.000 0.930 131 T HN 0.043 nan 8.240 nan 0.000 0.447 132 V N 5.234 125.150 119.914 0.003 0.000 2.577 132 V HA 0.547 4.676 4.120 0.015 0.000 0.303 132 V C -0.436 175.653 176.094 -0.008 0.000 1.042 132 V CA -0.885 61.416 62.300 0.002 0.000 0.872 132 V CB 1.678 33.500 31.823 -0.003 0.000 0.998 132 V HN 0.728 nan 8.190 nan 0.000 0.423 133 L N 2.589 123.804 121.223 -0.013 0.000 2.319 133 L HA 0.613 4.962 4.340 0.015 0.000 0.267 133 L C 0.334 177.186 176.870 -0.031 0.000 1.011 133 L CA -0.835 53.989 54.840 -0.025 0.000 0.818 133 L CB 2.094 44.131 42.059 -0.036 0.000 1.316 133 L HN 0.587 nan 8.230 nan 0.000 0.432 134 E N 0.446 120.627 120.200 -0.032 0.000 2.422 134 E HA -0.009 4.350 4.350 0.015 0.000 0.260 134 E C -0.452 176.120 176.600 -0.045 0.000 1.108 134 E CA -0.278 56.102 56.400 -0.034 0.000 0.943 134 E CB 0.452 30.134 29.700 -0.029 0.000 0.961 134 E HN 0.324 nan 8.360 nan 0.000 0.443 135 E N 2.050 122.223 120.200 -0.046 0.000 2.900 135 E HA -0.085 4.274 4.350 0.015 0.000 0.259 135 E C -0.576 175.987 176.600 -0.061 0.000 0.918 135 E CA 1.048 57.415 56.400 -0.056 0.000 0.960 135 E CB 0.009 29.681 29.700 -0.046 0.000 0.908 135 E HN 0.443 nan 8.360 nan 0.000 0.511 136 M N 1.788 121.339 119.600 -0.081 0.000 3.147 136 M HA 0.464 4.953 4.480 0.015 0.000 0.276 136 M C -1.470 174.759 176.300 -0.118 0.000 1.211 136 M CA -1.052 54.194 55.300 -0.089 0.000 0.820 136 M CB 1.366 33.908 32.600 -0.096 0.000 1.621 136 M HN 0.078 nan 8.290 nan 0.000 0.507 137 N N 1.408 120.040 118.700 -0.113 0.000 2.421 137 N HA 0.768 5.517 4.740 0.015 0.000 0.285 137 N C -1.606 173.791 175.510 -0.188 0.000 1.027 137 N CA -0.267 52.712 53.050 -0.118 0.000 0.918 137 N CB 2.025 40.478 38.487 -0.058 0.000 1.152 137 N HN 0.575 nan 8.380 nan 0.000 0.485 138 L N 2.119 123.170 121.223 -0.286 0.000 2.371 138 L HA 0.576 4.925 4.340 0.015 0.000 0.262 138 L C -2.057 174.741 176.870 -0.120 0.000 1.006 138 L CA -1.713 52.907 54.840 -0.367 0.000 0.818 138 L CB 2.516 44.012 42.059 -0.937 0.000 1.354 138 L HN 0.321 nan 8.230 nan 0.000 0.415 139 P HA 0.468 nan 4.420 nan 0.000 0.276 139 P C -0.082 177.348 177.300 0.216 0.000 1.244 139 P CA 0.169 63.325 63.100 0.093 0.000 0.801 139 P CB 1.517 33.248 31.700 0.051 0.000 1.006 140 G N 1.213 110.133 108.800 0.200 0.000 2.728 140 G HA2 -0.138 3.831 3.960 0.015 0.000 0.294 140 G HA3 -0.138 3.831 3.960 0.015 0.000 0.294 140 G C -0.727 174.314 174.900 0.235 0.000 1.342 140 G CA -0.801 44.419 45.100 0.199 0.000 0.866 140 G HN 0.739 nan 8.290 nan 0.000 0.534 141 R N -0.402 120.173 120.500 0.125 0.000 2.543 141 R HA 0.644 4.993 4.340 0.015 0.000 0.268 141 R C 0.324 176.610 176.300 -0.023 0.000 1.067 141 R CA 0.025 56.144 56.100 0.031 0.000 1.142 141 R CB 0.889 31.149 30.300 -0.066 0.000 1.110 141 R HN 0.755 nan 8.270 nan 0.000 0.549 142 W N 0.165 121.286 121.300 -0.298 0.000 2.975 142 W HA 0.574 5.238 4.660 0.006 0.000 0.342 142 W C -1.320 175.046 176.519 -0.254 0.000 1.168 142 W CA -1.024 56.027 57.345 -0.489 0.000 1.141 142 W CB 0.685 29.630 29.460 -0.858 0.000 1.445 142 W HN 0.323 nan 8.180 nan 0.000 0.560 143 K N 1.867 122.303 120.400 0.060 0.000 2.281 143 K HA 0.527 4.856 4.320 0.015 0.000 0.242 143 K C -2.457 174.290 176.600 0.245 0.000 0.971 143 K CA -1.695 54.587 56.287 -0.008 0.000 0.834 143 K CB 2.603 35.095 32.500 -0.013 0.000 1.181 143 K HN 0.089 nan 8.250 nan 0.000 0.435 144 P HA 0.265 nan 4.420 nan 0.000 0.284 144 P C -1.471 175.918 177.300 0.147 0.000 1.258 144 P CA -0.458 62.797 63.100 0.258 0.000 0.824 144 P CB 1.348 33.154 31.700 0.176 0.000 1.038 145 K N 1.740 122.225 120.400 0.141 0.000 2.568 145 K HA 0.525 4.854 4.320 0.015 0.000 0.273 145 K C -1.272 175.392 176.600 0.107 0.000 0.951 145 K CA -0.685 55.664 56.287 0.103 0.000 0.854 145 K CB 1.767 34.321 32.500 0.091 0.000 1.424 145 K HN 0.379 nan 8.250 nan 0.000 0.427 146 M N 5.223 124.895 119.600 0.120 0.000 2.253 146 M HA 0.435 4.925 4.480 0.015 0.000 0.314 146 M C -0.534 175.897 176.300 0.218 0.000 1.019 146 M CA -0.810 54.595 55.300 0.176 0.000 0.932 146 M CB 1.311 34.017 32.600 0.175 0.000 1.606 146 M HN 0.579 nan 8.290 nan 0.000 0.430 147 I N -0.226 120.452 120.570 0.181 0.000 2.509 147 I HA 0.911 5.090 4.170 0.015 0.000 0.293 147 I C -0.043 175.990 176.117 -0.141 0.000 1.020 147 I CA -0.794 60.543 61.300 0.061 0.000 1.088 147 I CB 2.095 40.099 38.000 0.006 0.000 1.267 147 I HN 0.661 nan 8.210 nan 0.000 0.430 148 G N 3.149 111.669 108.800 -0.467 0.000 2.372 148 G HA2 0.684 4.653 3.960 0.015 0.000 0.323 148 G HA3 0.684 4.653 3.960 0.015 0.000 0.323 148 G C -0.363 174.216 174.900 -0.535 0.000 1.152 148 G CA -0.466 43.962 45.100 -1.120 0.000 0.906 148 G HN 1.037 nan 8.290 nan 0.000 0.460 149 G N 0.486 109.034 108.800 -0.420 0.000 3.211 149 G HA2 0.423 4.392 3.960 0.015 0.000 0.167 149 G HA3 0.423 4.392 3.960 0.015 0.000 0.167 149 G C 0.894 175.685 174.900 -0.181 0.000 1.212 149 G CA -0.517 44.446 45.100 -0.228 0.000 0.928 149 G HN 0.370 nan 8.290 nan 0.000 0.607 150 I N 1.105 121.607 120.570 -0.113 0.000 2.179 150 I HA -0.045 4.134 4.170 0.015 0.000 0.242 150 I C 2.616 178.695 176.117 -0.064 0.000 1.088 150 I CA 2.009 63.263 61.300 -0.077 0.000 1.357 150 I CB -1.077 36.890 38.000 -0.055 0.000 1.051 150 I HN 0.501 nan 8.210 nan 0.000 0.409 151 G N -0.578 108.186 108.800 -0.059 0.000 3.337 151 G HA2 0.470 4.439 3.960 0.015 0.000 0.246 151 G HA3 0.470 4.439 3.960 0.015 0.000 0.246 151 G C 0.688 175.580 174.900 -0.013 0.000 1.131 151 G CA 0.576 45.658 45.100 -0.029 0.000 0.773 151 G HN 0.669 nan 8.290 nan 0.000 0.544 152 G N -0.655 108.112 108.800 -0.056 0.000 2.270 152 G HA2 0.196 4.165 3.960 0.015 0.000 0.268 152 G HA3 0.196 4.165 3.960 0.015 0.000 0.268 152 G C -1.224 173.606 174.900 -0.116 0.000 1.312 152 G CA -1.085 44.030 45.100 0.024 0.000 1.050 152 G HN 0.151 nan 8.290 nan 0.000 0.474 153 F N 0.692 120.643 119.950 0.002 0.000 2.523 153 F HA 0.857 5.391 4.527 0.012 0.000 0.329 153 F C 0.939 176.741 175.800 0.004 0.000 1.061 153 F CA -0.567 57.435 58.000 0.004 0.000 0.967 153 F CB 1.883 40.888 39.000 0.007 0.000 1.218 153 F HN 0.651 nan 8.300 nan 0.000 0.480 154 I N -0.713 119.964 120.570 0.177 0.000 2.865 154 I HA 0.552 4.731 4.170 0.015 0.000 0.302 154 I C -1.177 175.002 176.117 0.105 0.000 1.140 154 I CA -1.168 60.194 61.300 0.104 0.000 1.021 154 I CB 2.173 40.199 38.000 0.043 0.000 1.233 154 I HN 0.290 nan 8.210 nan 0.000 0.427 155 K N 4.371 124.815 120.400 0.073 0.000 2.201 155 K HA 0.637 4.966 4.320 0.015 0.000 0.278 155 K C -1.004 175.613 176.600 0.027 0.000 1.027 155 K CA -0.284 56.042 56.287 0.065 0.000 0.909 155 K CB 1.554 34.090 32.500 0.060 0.000 1.062 155 K HN 0.728 nan 8.250 nan 0.000 0.465 156 V N 1.268 121.199 119.914 0.029 0.000 3.102 156 V HA 0.657 4.786 4.120 0.015 0.000 0.312 156 V C -0.589 175.478 176.094 -0.044 0.000 1.135 156 V CA -1.239 61.051 62.300 -0.017 0.000 1.022 156 V CB 1.802 33.632 31.823 0.013 0.000 1.056 156 V HN 0.701 nan 8.190 nan 0.000 0.436 157 R N 1.704 122.114 120.500 -0.151 0.000 2.346 157 R HA 0.491 4.840 4.340 0.015 0.000 0.311 157 R C -0.695 175.594 176.300 -0.018 0.000 0.983 157 R CA -0.446 55.494 56.100 -0.267 0.000 0.880 157 R CB 1.794 31.618 30.300 -0.794 0.000 1.100 157 R HN 0.894 nan 8.270 nan 0.000 0.453 158 Q N 3.325 123.153 119.800 0.047 0.000 2.314 158 Q HA 0.239 4.588 4.340 0.015 0.000 0.259 158 Q C -1.488 174.485 176.000 -0.044 0.000 0.951 158 Q CA -0.509 55.334 55.803 0.066 0.000 0.909 158 Q CB 0.813 29.602 28.738 0.085 0.000 1.236 158 Q HN 0.492 nan 8.270 nan 0.000 0.444 159 Y N 1.897 122.258 120.300 0.102 0.000 2.377 159 Y HA 0.363 4.920 4.550 0.012 0.000 0.339 159 Y C -0.121 175.819 175.900 0.067 0.000 1.011 159 Y CA -0.799 57.359 58.100 0.098 0.000 1.093 159 Y CB 1.591 40.093 38.460 0.070 0.000 1.201 159 Y HN 0.566 nan 8.280 nan 0.000 0.455 160 D N 1.386 121.899 120.400 0.188 0.000 2.272 160 D HA 0.184 4.833 4.640 0.015 0.000 0.247 160 D C -0.443 175.922 176.300 0.108 0.000 0.990 160 D CA -0.489 53.583 54.000 0.120 0.000 0.931 160 D CB 1.460 42.306 40.800 0.077 0.000 1.195 160 D HN 0.583 nan 8.370 nan 0.000 0.477 161 Q N 0.098 119.943 119.800 0.076 0.000 2.439 161 Q HA -0.172 4.177 4.340 0.015 0.000 0.325 161 Q C -0.702 175.334 176.000 0.059 0.000 1.372 161 Q CA 0.314 56.152 55.803 0.059 0.000 0.909 161 Q CB -0.581 28.188 28.738 0.051 0.000 1.167 161 Q HN 0.336 nan 8.270 nan 0.000 0.418 162 I N 1.256 121.862 120.570 0.059 0.000 2.353 162 I HA 0.199 4.378 4.170 0.015 0.000 0.293 162 I C 0.409 176.540 176.117 0.024 0.000 0.992 162 I CA -0.689 60.635 61.300 0.040 0.000 1.268 162 I CB 1.048 39.068 38.000 0.032 0.000 1.387 162 I HN 0.213 nan 8.210 nan 0.000 0.478 163 L N 8.168 129.400 121.223 0.015 0.000 2.331 163 L HA 0.505 4.854 4.340 0.015 0.000 0.278 163 L C -0.489 176.384 176.870 0.005 0.000 1.106 163 L CA 0.365 55.212 54.840 0.012 0.000 0.824 163 L CB 0.555 42.620 42.059 0.009 0.000 1.142 163 L HN 0.552 nan 8.230 nan 0.000 0.443 164 I N 4.198 124.774 120.570 0.010 0.000 2.644 164 I HA 0.344 4.523 4.170 0.015 0.000 0.291 164 I C -1.342 174.786 176.117 0.018 0.000 1.180 164 I CA -0.485 60.819 61.300 0.008 0.000 1.040 164 I CB 1.765 39.769 38.000 0.006 0.000 1.255 164 I HN 0.772 nan 8.210 nan 0.000 0.422 165 E N 8.151 128.360 120.200 0.016 0.000 2.109 165 E HA 0.484 4.844 4.350 0.015 0.000 0.278 165 E C -1.424 175.196 176.600 0.034 0.000 0.954 165 E CA -0.626 55.790 56.400 0.025 0.000 0.779 165 E CB 1.169 30.876 29.700 0.011 0.000 1.093 165 E HN 0.566 nan 8.360 nan 0.000 0.401 166 I N 4.861 125.469 120.570 0.063 0.000 2.359 166 I HA 0.183 4.362 4.170 0.015 0.000 0.284 166 I C -0.068 176.120 176.117 0.117 0.000 1.018 166 I CA -0.832 60.509 61.300 0.069 0.000 1.173 166 I CB 1.161 39.195 38.000 0.057 0.000 1.326 166 I HN 0.740 nan 8.210 nan 0.000 0.462 167 C N 5.557 124.906 119.300 0.082 0.000 4.235 167 C HA -0.174 4.295 4.460 0.015 0.000 0.301 167 C C 1.659 176.692 174.990 0.071 0.000 1.409 167 C CA 0.879 59.955 59.018 0.095 0.000 2.024 167 C CB -2.282 25.542 27.740 0.141 0.000 1.286 167 C HN 1.291 nan 8.230 nan 0.000 0.746 168 G N -1.246 107.556 108.800 0.002 0.000 2.225 168 G HA2 -0.231 3.738 3.960 0.015 0.000 0.254 168 G HA3 -0.231 3.738 3.960 0.015 0.000 0.254 168 G C -0.093 174.692 174.900 -0.191 0.000 0.988 168 G CA 0.495 45.532 45.100 -0.106 0.000 0.625 168 G HN 0.860 nan 8.290 nan 0.000 0.527 169 H N 1.499 120.570 119.070 0.002 0.000 2.652 169 H HA 0.335 4.900 4.556 0.015 0.000 0.298 169 H C 0.345 175.675 175.328 0.002 0.000 1.076 169 H CA -0.135 55.915 56.048 0.003 0.000 1.360 169 H CB 0.809 30.574 29.762 0.004 0.000 1.421 169 H HN 0.255 nan 8.280 nan 0.000 0.464 170 K N 2.076 122.524 120.400 0.079 0.000 2.322 170 K HA 0.516 4.845 4.320 0.015 0.000 0.283 170 K C -0.277 176.359 176.600 0.059 0.000 1.042 170 K CA -0.362 55.956 56.287 0.052 0.000 0.958 170 K CB 1.155 33.670 32.500 0.025 0.000 0.984 170 K HN 0.605 nan 8.250 nan 0.000 0.473 171 A N 3.601 126.448 122.820 0.045 0.000 2.515 171 A HA 0.745 5.074 4.320 0.015 0.000 0.296 171 A C -0.979 176.623 177.584 0.028 0.000 1.094 171 A CA -0.827 51.233 52.037 0.037 0.000 0.718 171 A CB 1.050 20.070 19.000 0.034 0.000 1.307 171 A HN 0.688 nan 8.150 nan 0.000 0.408 172 I N 1.290 121.876 120.570 0.027 0.000 2.497 172 I HA 0.617 4.796 4.170 0.015 0.000 0.284 172 I C 0.380 176.515 176.117 0.030 0.000 1.060 172 I CA -0.108 61.208 61.300 0.027 0.000 1.071 172 I CB 1.981 39.996 38.000 0.026 0.000 1.216 172 I HN 0.969 nan 8.210 nan 0.000 0.442 173 G N 3.248 112.068 108.800 0.034 0.000 2.570 173 G HA2 0.347 4.316 3.960 0.015 0.000 0.310 173 G HA3 0.347 4.316 3.960 0.015 0.000 0.310 173 G C -1.193 173.739 174.900 0.052 0.000 1.266 173 G CA -0.414 44.709 45.100 0.039 0.000 0.825 173 G HN 0.259 nan 8.290 nan 0.000 0.483 174 T N 0.455 115.042 114.554 0.054 0.000 2.851 174 T HA 0.496 4.855 4.350 0.015 0.000 0.298 174 T C -0.278 174.465 174.700 0.072 0.000 0.977 174 T CA 0.156 62.299 62.100 0.072 0.000 1.126 174 T CB 1.120 70.025 68.868 0.062 0.000 0.916 174 T HN 0.497 nan 8.240 nan 0.000 0.529 175 V N 5.237 125.213 119.914 0.103 0.000 2.588 175 V HA 0.470 4.599 4.120 0.015 0.000 0.304 175 V C -0.251 175.927 176.094 0.139 0.000 1.042 175 V CA -0.889 61.464 62.300 0.088 0.000 0.877 175 V CB 1.786 33.640 31.823 0.052 0.000 0.996 175 V HN 0.712 nan 8.190 nan 0.000 0.425 176 L N 4.693 125.972 121.223 0.094 0.000 2.334 176 L HA 0.781 5.130 4.340 0.015 0.000 0.275 176 L C -0.802 176.109 176.870 0.069 0.000 1.036 176 L CA -0.914 53.986 54.840 0.102 0.000 0.807 176 L CB 1.987 44.082 42.059 0.060 0.000 1.231 176 L HN 0.327 nan 8.230 nan 0.000 0.438 177 V N 1.117 121.073 119.914 0.071 0.000 2.577 177 V HA 0.932 5.061 4.120 0.015 0.000 0.303 177 V C 0.192 176.265 176.094 -0.035 0.000 1.042 177 V CA -0.273 62.032 62.300 0.008 0.000 0.872 177 V CB 1.410 33.236 31.823 0.004 0.000 0.998 177 V HN 1.016 nan 8.190 nan 0.000 0.423 178 G N 4.531 113.307 108.800 -0.039 0.000 2.427 178 G HA2 0.503 4.472 3.960 0.015 0.000 0.306 178 G HA3 0.503 4.472 3.960 0.015 0.000 0.306 178 G C -3.127 171.753 174.900 -0.033 0.000 1.280 178 G CA -0.530 44.543 45.100 -0.045 0.000 0.837 178 G HN 0.416 nan 8.290 nan 0.000 0.482 179 P HA 0.197 nan 4.420 nan 0.000 0.230 179 P C 0.002 177.293 177.300 -0.015 0.000 1.791 179 P CA 0.393 63.482 63.100 -0.018 0.000 1.020 179 P CB -0.015 31.678 31.700 -0.012 0.000 1.977 180 T N 1.619 116.162 114.554 -0.019 0.000 2.909 180 T HA 0.359 4.718 4.350 0.015 0.000 0.286 180 T C -1.427 173.262 174.700 -0.018 0.000 1.002 180 T CA -1.998 60.091 62.100 -0.019 0.000 1.074 180 T CB 0.864 69.721 68.868 -0.020 0.000 0.984 180 T HN -0.033 nan 8.240 nan 0.000 0.495 181 P HA 0.071 nan 4.420 nan 0.000 0.218 181 P C -0.183 177.107 177.300 -0.016 0.000 1.149 181 P CA 0.575 63.665 63.100 -0.016 0.000 0.817 181 P CB 0.041 31.730 31.700 -0.017 0.000 0.785 182 V N -5.372 114.532 119.914 -0.018 0.000 3.188 182 V HA 0.491 4.620 4.120 0.015 0.000 0.305 182 V C -0.877 175.207 176.094 -0.017 0.000 1.232 182 V CA -1.435 60.855 62.300 -0.016 0.000 1.043 182 V CB 1.753 33.567 31.823 -0.015 0.000 1.068 182 V HN -0.259 nan 8.190 nan 0.000 0.439 183 N N 1.551 120.242 118.700 -0.016 0.000 2.497 183 N HA 0.539 5.288 4.740 0.015 0.000 0.268 183 N C -0.830 174.671 175.510 -0.015 0.000 1.171 183 N CA 0.233 53.273 53.050 -0.016 0.000 0.948 183 N CB 1.196 39.673 38.487 -0.016 0.000 1.069 183 N HN 0.715 nan 8.380 nan 0.000 0.460 184 I N 2.945 123.507 120.570 -0.014 0.000 2.466 184 I HA 0.282 4.461 4.170 0.015 0.000 0.289 184 I C -0.391 175.720 176.117 -0.010 0.000 1.026 184 I CA -0.694 60.598 61.300 -0.014 0.000 1.078 184 I CB 1.796 39.785 38.000 -0.017 0.000 1.249 184 I HN 0.165 nan 8.210 nan 0.000 0.429 185 I N 5.640 126.204 120.570 -0.009 0.000 2.306 185 I HA 0.357 4.536 4.170 0.015 0.000 0.288 185 I C 0.840 176.952 176.117 -0.009 0.000 1.036 185 I CA 0.035 61.331 61.300 -0.006 0.000 1.221 185 I CB 0.583 38.580 38.000 -0.005 0.000 1.385 185 I HN 0.606 nan 8.210 nan 0.000 0.472 186 G N 5.660 114.456 108.800 -0.006 0.000 2.537 186 G HA2 0.356 4.325 3.960 0.015 0.000 0.297 186 G HA3 0.356 4.325 3.960 0.015 0.000 0.297 186 G C 0.934 175.830 174.900 -0.006 0.000 1.310 186 G CA -0.513 44.582 45.100 -0.008 0.000 1.027 186 G HN 0.563 nan 8.290 nan 0.000 0.505 187 R N 0.162 120.658 120.500 -0.007 0.000 2.127 187 R HA -0.156 4.193 4.340 0.015 0.000 0.238 187 R C 2.404 178.704 176.300 -0.001 0.000 1.134 187 R CA 1.565 57.662 56.100 -0.005 0.000 0.975 187 R CB -0.229 30.068 30.300 -0.005 0.000 0.865 187 R HN 0.717 nan 8.270 nan 0.000 0.447 188 N N 1.198 119.900 118.700 0.003 0.000 2.205 188 N HA -0.193 4.556 4.740 0.015 0.000 0.186 188 N C 1.559 177.073 175.510 0.007 0.000 1.015 188 N CA 1.470 54.525 53.050 0.008 0.000 0.862 188 N CB -0.254 38.242 38.487 0.015 0.000 0.986 188 N HN 0.305 nan 8.380 nan 0.000 0.429 189 L N -0.191 121.035 121.223 0.005 0.000 2.408 189 L HA 0.220 4.569 4.340 0.015 0.000 0.215 189 L C 2.410 179.276 176.870 -0.006 0.000 1.081 189 L CA 0.001 54.844 54.840 0.004 0.000 0.840 189 L CB -0.096 41.968 42.059 0.008 0.000 1.002 189 L HN 0.009 nan 8.230 nan 0.000 0.468 190 L N 0.161 121.378 121.223 -0.011 0.000 2.083 190 L HA -0.177 4.172 4.340 0.015 0.000 0.209 190 L C 2.754 179.607 176.870 -0.028 0.000 1.083 190 L CA 1.932 56.758 54.840 -0.023 0.000 0.752 190 L CB -0.850 41.197 42.059 -0.020 0.000 0.899 190 L HN 0.436 nan 8.230 nan 0.000 0.433 191 T N -3.957 110.587 114.554 -0.017 0.000 2.951 191 T HA -0.189 4.170 4.350 0.015 0.000 0.268 191 T C 1.744 176.434 174.700 -0.016 0.000 1.073 191 T CA 0.736 62.827 62.100 -0.015 0.000 1.134 191 T CB -0.155 68.710 68.868 -0.006 0.000 0.884 191 T HN 0.348 nan 8.240 nan 0.000 0.479 192 Q N 0.728 120.521 119.800 -0.011 0.000 2.230 192 Q HA 0.117 4.466 4.340 0.015 0.000 0.202 192 Q C 2.142 178.133 176.000 -0.015 0.000 0.963 192 Q CA 1.134 56.935 55.803 -0.004 0.000 0.866 192 Q CB -0.269 28.474 28.738 0.008 0.000 0.931 192 Q HN 0.851 nan 8.270 nan 0.000 0.452 193 I N -4.444 116.097 120.570 -0.048 0.000 3.928 193 I HA 0.382 4.562 4.170 0.015 0.000 0.335 193 I C 0.692 176.718 176.117 -0.151 0.000 1.325 193 I CA 0.301 61.529 61.300 -0.121 0.000 1.107 193 I CB 0.045 37.932 38.000 -0.189 0.000 1.014 193 I HN 0.073 nan 8.210 nan 0.000 0.400 194 G N 1.919 110.671 108.800 -0.080 0.000 2.272 194 G HA2 -0.304 3.665 3.960 0.015 0.000 0.280 194 G HA3 -0.304 3.665 3.960 0.015 0.000 0.280 194 G C 0.084 174.942 174.900 -0.070 0.000 1.067 194 G CA 0.171 45.233 45.100 -0.064 0.000 0.902 194 G HN 0.615 nan 8.290 nan 0.000 0.500 195 C N 1.627 120.887 119.300 -0.066 0.000 2.435 195 C HA 0.884 5.353 4.460 0.015 0.000 0.375 195 C C 1.077 176.050 174.990 -0.028 0.000 1.281 195 C CA 0.659 59.645 59.018 -0.054 0.000 1.963 195 C CB -0.042 27.666 27.740 -0.054 0.000 2.490 195 C HN 1.146 nan 8.230 nan 0.000 0.557 196 T N 4.406 118.949 114.554 -0.017 0.000 2.901 196 T HA 0.595 4.954 4.350 0.015 0.000 0.293 196 T C -0.907 173.802 174.700 0.016 0.000 1.084 196 T CA -0.793 61.306 62.100 -0.001 0.000 1.008 196 T CB 1.003 69.870 68.868 -0.002 0.000 1.170 196 T HN 0.611 nan 8.240 nan 0.000 0.509 197 L N 2.199 123.446 121.223 0.040 0.000 2.289 197 L HA 0.547 4.896 4.340 0.015 0.000 0.285 197 L C -0.085 176.862 176.870 0.128 0.000 1.049 197 L CA -0.855 54.033 54.840 0.079 0.000 0.804 197 L CB 0.975 43.092 42.059 0.097 0.000 1.195 197 L HN 0.677 nan 8.230 nan 0.000 0.428 198 N N 4.021 122.814 118.700 0.154 0.000 2.249 198 N HA 0.665 5.414 4.740 0.015 0.000 0.296 198 N C -1.145 174.533 175.510 0.279 0.000 1.051 198 N CA -0.284 52.851 53.050 0.141 0.000 0.815 198 N CB 2.859 41.377 38.487 0.052 0.000 1.487 198 N HN 0.406 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.536 4.527 0.015 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574