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 1z1h_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.303 177.300 0.006 0.000 1.155 101 P CA 0.000 63.110 63.100 0.016 0.000 0.800 101 P CB 0.000 31.710 31.700 0.016 0.000 0.726 102 Q N 0.756 120.564 119.800 0.014 0.000 2.325 102 Q HA 0.683 5.023 4.340 -0.000 0.000 0.270 102 Q C -1.345 174.665 176.000 0.018 0.000 1.020 102 Q CA -0.530 55.281 55.803 0.014 0.000 0.785 102 Q CB 1.012 29.763 28.738 0.022 0.000 1.259 102 Q HN 0.369 nan 8.270 nan 0.000 0.452 103 I N 3.705 124.280 120.570 0.009 0.000 2.378 103 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 103 I C 0.497 176.616 176.117 0.005 0.000 0.992 103 I CA -0.691 60.617 61.300 0.013 0.000 1.154 103 I CB 1.826 39.826 38.000 0.001 0.000 1.315 103 I HN 0.670 nan 8.210 nan 0.000 0.448 104 T N 3.644 118.215 114.554 0.029 0.000 2.847 104 T HA 0.499 4.849 4.350 -0.000 0.000 0.279 104 T C 0.397 175.058 174.700 -0.064 0.000 0.984 104 T CA -0.659 61.429 62.100 -0.020 0.000 0.988 104 T CB 1.325 70.248 68.868 0.092 0.000 1.040 104 T HN 0.476 nan 8.240 nan 0.000 0.528 105 L N -0.018 121.068 121.223 -0.228 0.000 2.965 105 L HA 0.334 4.673 4.340 -0.000 0.000 0.254 105 L C 1.064 177.838 176.870 -0.159 0.000 1.220 105 L CA -0.611 54.121 54.840 -0.179 0.000 1.023 105 L CB -0.346 41.593 42.059 -0.201 0.000 1.355 105 L HN 0.762 nan 8.230 nan 0.000 0.545 106 W N 1.139 122.431 121.300 -0.012 0.000 2.374 106 W HA -0.065 4.593 4.660 -0.003 0.000 0.288 106 W C 1.081 177.592 176.519 -0.012 0.000 1.218 106 W CA 0.474 57.812 57.345 -0.012 0.000 1.245 106 W CB 0.115 29.570 29.460 -0.008 0.000 1.126 106 W HN 0.033 nan 8.180 nan 0.000 0.545 107 K N -0.490 120.032 120.400 0.204 0.000 2.395 107 K HA 0.413 4.733 4.320 -0.000 0.000 0.245 107 K C -0.214 176.419 176.600 0.055 0.000 1.017 107 K CA -1.135 55.220 56.287 0.113 0.000 0.852 107 K CB 1.476 34.037 32.500 0.102 0.000 1.311 107 K HN -0.348 nan 8.250 nan 0.000 0.452 108 R N 2.115 122.635 120.500 0.034 0.000 2.570 108 R HA 0.041 4.381 4.340 -0.000 0.000 0.277 108 R C -1.984 174.324 176.300 0.013 0.000 1.039 108 R CA -1.070 55.038 56.100 0.013 0.000 1.065 108 R CB -0.108 30.197 30.300 0.008 0.000 0.964 108 R HN 0.322 nan 8.270 nan 0.000 0.428 109 P HA 0.056 nan 4.420 nan 0.000 0.244 109 P C -0.756 176.544 177.300 -0.001 0.000 1.769 109 P CA 0.239 63.339 63.100 0.000 0.000 1.102 109 P CB 0.136 31.828 31.700 -0.012 0.000 1.937 110 L N 3.349 124.575 121.223 0.005 0.000 2.312 110 L HA 0.523 4.862 4.340 -0.000 0.000 0.281 110 L C 0.889 177.761 176.870 0.004 0.000 1.070 110 L CA -0.785 54.057 54.840 0.003 0.000 0.805 110 L CB 1.650 43.712 42.059 0.005 0.000 1.174 110 L HN 0.135 nan 8.230 nan 0.000 0.434 111 V N -0.782 119.133 119.914 0.001 0.000 3.167 111 V HA 0.612 4.731 4.120 -0.000 0.000 0.310 111 V C -0.222 175.875 176.094 0.004 0.000 1.207 111 V CA -0.682 61.621 62.300 0.004 0.000 1.059 111 V CB 1.970 33.793 31.823 0.001 0.000 1.079 111 V HN 0.613 nan 8.190 nan 0.000 0.446 112 T N 3.437 117.996 114.554 0.009 0.000 2.806 112 T HA 0.721 5.071 4.350 -0.000 0.000 0.290 112 T C -0.057 174.649 174.700 0.010 0.000 0.966 112 T CA 0.068 62.173 62.100 0.008 0.000 1.060 112 T CB 0.512 69.386 68.868 0.010 0.000 0.927 112 T HN 0.919 nan 8.240 nan 0.000 0.485 113 I N 0.162 120.735 120.570 0.005 0.000 3.002 113 I HA 0.782 4.952 4.170 -0.000 0.000 0.310 113 I C -0.519 175.599 176.117 0.002 0.000 1.087 113 I CA -1.515 59.789 61.300 0.007 0.000 1.017 113 I CB 2.319 40.320 38.000 0.002 0.000 1.226 113 I HN 0.385 nan 8.210 nan 0.000 0.443 114 R N 3.926 124.428 120.500 0.003 0.000 2.480 114 R HA 0.770 5.110 4.340 -0.000 0.000 0.306 114 R C -1.885 174.409 176.300 -0.009 0.000 0.958 114 R CA -0.642 55.455 56.100 -0.004 0.000 0.861 114 R CB 1.938 32.238 30.300 0.000 0.000 1.171 114 R HN 0.911 nan 8.270 nan 0.000 0.445 115 I N 2.790 123.348 120.570 -0.020 0.000 2.692 115 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 115 I C 0.471 176.562 176.117 -0.044 0.000 1.200 115 I CA 0.044 61.325 61.300 -0.032 0.000 1.036 115 I CB 2.088 40.064 38.000 -0.039 0.000 1.258 115 I HN 0.881 nan 8.210 nan 0.000 0.421 116 G N 4.495 113.265 108.800 -0.050 0.000 2.258 116 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.274 116 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.274 116 G C 1.061 175.939 174.900 -0.038 0.000 1.021 116 G CA 0.621 45.688 45.100 -0.055 0.000 0.798 116 G HN 2.141 nan 8.290 nan 0.000 0.507 117 G N -2.215 106.569 108.800 -0.027 0.000 2.159 117 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.256 117 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.256 117 G C 0.144 175.033 174.900 -0.019 0.000 0.977 117 G CA 1.069 46.158 45.100 -0.019 0.000 0.652 117 G HN 1.153 nan 8.290 nan 0.000 0.531 118 Q N -0.811 118.975 119.800 -0.023 0.000 2.345 118 Q HA 0.722 5.062 4.340 -0.000 0.000 0.268 118 Q C -0.671 175.319 176.000 -0.017 0.000 1.054 118 Q CA -1.029 54.761 55.803 -0.020 0.000 0.835 118 Q CB 1.953 30.675 28.738 -0.026 0.000 1.339 118 Q HN 0.153 nan 8.270 nan 0.000 0.447 119 L N 2.080 123.296 121.223 -0.012 0.000 2.307 119 L HA 0.454 4.794 4.340 -0.000 0.000 0.282 119 L C -0.186 176.678 176.870 -0.010 0.000 1.051 119 L CA 0.303 55.138 54.840 -0.008 0.000 0.804 119 L CB 0.854 42.910 42.059 -0.005 0.000 1.197 119 L HN 0.433 nan 8.230 nan 0.000 0.431 120 K N 1.769 122.164 120.400 -0.009 0.000 2.466 120 K HA 0.524 4.844 4.320 -0.000 0.000 0.260 120 K C -1.133 175.463 176.600 -0.006 0.000 1.011 120 K CA -1.023 55.258 56.287 -0.010 0.000 0.871 120 K CB 2.305 34.797 32.500 -0.014 0.000 1.404 120 K HN 0.333 nan 8.250 nan 0.000 0.450 121 E N 0.900 121.096 120.200 -0.006 0.000 2.156 121 E HA 0.537 4.887 4.350 -0.000 0.000 0.279 121 E C -1.240 175.357 176.600 -0.006 0.000 0.965 121 E CA -0.428 55.970 56.400 -0.003 0.000 0.789 121 E CB 1.975 31.673 29.700 -0.002 0.000 1.098 121 E HN 0.654 nan 8.360 nan 0.000 0.397 122 A N 2.995 125.813 122.820 -0.005 0.000 2.515 122 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 122 A C -1.391 176.188 177.584 -0.007 0.000 1.094 122 A CA -0.719 51.314 52.037 -0.007 0.000 0.718 122 A CB 1.248 20.243 19.000 -0.008 0.000 1.307 122 A HN 0.452 nan 8.150 nan 0.000 0.408 123 L N 1.343 122.560 121.223 -0.009 0.000 2.276 123 L HA 0.503 4.843 4.340 -0.000 0.000 0.286 123 L C -0.957 175.905 176.870 -0.014 0.000 1.061 123 L CA -0.490 54.344 54.840 -0.011 0.000 0.807 123 L CB 0.881 42.932 42.059 -0.013 0.000 1.177 123 L HN 0.547 nan 8.230 nan 0.000 0.429 124 L N 5.165 126.379 121.223 -0.016 0.000 2.385 124 L HA 0.280 4.619 4.340 -0.000 0.000 0.281 124 L C -0.256 176.601 176.870 -0.021 0.000 1.106 124 L CA 0.316 55.144 54.840 -0.020 0.000 0.856 124 L CB 0.052 42.096 42.059 -0.024 0.000 1.186 124 L HN 0.529 nan 8.230 nan 0.000 0.453 125 D N 1.404 121.792 120.400 -0.020 0.000 2.454 125 D HA 0.145 4.785 4.640 -0.000 0.000 0.247 125 D C 1.189 177.477 176.300 -0.020 0.000 1.129 125 D CA -0.139 53.848 54.000 -0.022 0.000 0.877 125 D CB 1.234 42.021 40.800 -0.022 0.000 1.082 125 D HN 0.617 nan 8.370 nan 0.000 0.537 126 T N -0.220 114.321 114.554 -0.021 0.000 3.051 126 T HA 0.009 4.358 4.350 -0.000 0.000 0.269 126 T C 1.639 176.328 174.700 -0.018 0.000 1.127 126 T CA 0.692 62.782 62.100 -0.017 0.000 1.107 126 T CB 0.081 68.940 68.868 -0.014 0.000 0.898 126 T HN 0.301 nan 8.240 nan 0.000 0.517 127 G N 0.492 109.278 108.800 -0.024 0.000 3.042 127 G HA2 0.515 4.475 3.960 -0.000 0.000 0.212 127 G HA3 0.515 4.475 3.960 -0.000 0.000 0.212 127 G C 0.401 175.285 174.900 -0.026 0.000 1.166 127 G CA 0.010 45.094 45.100 -0.026 0.000 0.767 127 G HN 0.803 nan 8.290 nan 0.000 0.546 128 A N 0.472 123.278 122.820 -0.023 0.000 2.271 128 A HA 0.537 4.856 4.320 -0.000 0.000 0.317 128 A C 0.638 178.213 177.584 -0.014 0.000 1.245 128 A CA -0.517 51.507 52.037 -0.022 0.000 0.857 128 A CB 0.894 19.881 19.000 -0.022 0.000 1.175 128 A HN 0.053 nan 8.150 nan 0.000 0.512 129 D N 1.012 121.405 120.400 -0.013 0.000 2.149 129 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 129 D C -0.047 176.255 176.300 0.002 0.000 0.972 129 D CA 1.420 55.418 54.000 -0.003 0.000 0.835 129 D CB 0.276 41.075 40.800 -0.001 0.000 0.966 129 D HN 0.622 nan 8.370 nan 0.000 0.476 130 D N -0.234 120.166 120.400 0.001 0.000 2.414 130 D HA 0.253 4.892 4.640 -0.000 0.000 0.241 130 D C -0.293 176.011 176.300 0.007 0.000 1.008 130 D CA -0.320 53.686 54.000 0.010 0.000 1.001 130 D CB 1.565 42.375 40.800 0.016 0.000 1.277 130 D HN -0.275 nan 8.370 nan 0.000 0.538 131 T N 0.592 115.155 114.554 0.015 0.000 2.744 131 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 131 T C -0.139 174.570 174.700 0.016 0.000 0.957 131 T CA -0.480 61.627 62.100 0.012 0.000 1.002 131 T CB 0.841 69.719 68.868 0.016 0.000 0.919 131 T HN 0.036 nan 8.240 nan 0.000 0.468 132 V N 5.628 125.546 119.914 0.006 0.000 2.444 132 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 132 V C -0.407 175.686 176.094 -0.002 0.000 1.022 132 V CA -0.941 61.362 62.300 0.006 0.000 0.850 132 V CB 1.424 33.245 31.823 -0.003 0.000 0.992 132 V HN 0.720 nan 8.190 nan 0.000 0.426 133 I N 3.679 124.249 120.570 -0.001 0.000 2.493 133 I HA 0.403 4.572 4.170 -0.000 0.000 0.298 133 I C 0.650 176.756 176.117 -0.019 0.000 0.998 133 I CA -0.646 60.645 61.300 -0.014 0.000 1.137 133 I CB 2.077 40.062 38.000 -0.025 0.000 1.310 133 I HN 0.864 nan 8.210 nan 0.000 0.445 134 E N 3.502 123.688 120.200 -0.023 0.000 2.415 134 E HA -0.011 4.339 4.350 -0.000 0.000 0.262 134 E C -0.248 176.332 176.600 -0.033 0.000 1.038 134 E CA -0.518 55.867 56.400 -0.024 0.000 0.921 134 E CB 0.676 30.363 29.700 -0.022 0.000 0.950 134 E HN 0.407 nan 8.360 nan 0.000 0.438 135 E N 2.992 123.172 120.200 -0.033 0.000 2.966 135 E HA -0.106 4.244 4.350 -0.000 0.000 0.254 135 E C -0.565 176.007 176.600 -0.047 0.000 0.923 135 E CA 1.058 57.433 56.400 -0.042 0.000 0.960 135 E CB -0.025 29.652 29.700 -0.038 0.000 0.901 135 E HN 0.560 nan 8.360 nan 0.000 0.525 136 M N 2.188 121.750 119.600 -0.062 0.000 2.471 136 M HA 0.388 4.868 4.480 -0.000 0.000 0.284 136 M C -1.085 175.163 176.300 -0.087 0.000 1.203 136 M CA -0.616 54.642 55.300 -0.070 0.000 0.915 136 M CB 1.608 34.161 32.600 -0.078 0.000 1.734 136 M HN 0.141 nan 8.290 nan 0.000 0.485 137 N N 2.524 121.183 118.700 -0.068 0.000 3.193 137 N HA 0.258 4.998 4.740 -0.000 0.000 0.312 137 N C -1.018 174.444 175.510 -0.080 0.000 1.261 137 N CA -0.052 52.966 53.050 -0.054 0.000 1.208 137 N CB -0.010 38.463 38.487 -0.023 0.000 1.471 137 N HN 0.490 nan 8.380 nan 0.000 0.548 138 L N 2.614 123.729 121.223 -0.179 0.000 2.367 138 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 138 L C -1.445 175.365 176.870 -0.099 0.000 1.129 138 L CA -1.404 53.275 54.840 -0.268 0.000 0.839 138 L CB 0.303 41.951 42.059 -0.685 0.000 1.133 138 L HN 0.138 nan 8.230 nan 0.000 0.453 139 P HA 0.489 nan 4.420 nan 0.000 0.276 139 P C -0.155 177.261 177.300 0.193 0.000 1.252 139 P CA -0.022 63.139 63.100 0.101 0.000 0.802 139 P CB 1.568 33.303 31.700 0.059 0.000 1.035 140 G N -1.856 107.096 108.800 0.255 0.000 2.423 140 G HA2 0.395 4.355 3.960 -0.000 0.000 0.684 140 G HA3 0.395 4.355 3.960 -0.000 0.000 0.684 140 G C -0.849 174.263 174.900 0.352 0.000 1.309 140 G CA -0.263 45.010 45.100 0.287 0.000 0.950 140 G HN 0.651 nan 8.290 nan 0.000 0.587 141 K N -0.290 120.236 120.400 0.209 0.000 2.098 141 K HA 0.870 5.190 4.320 -0.000 0.000 0.257 141 K C 0.255 176.877 176.600 0.038 0.000 0.999 141 K CA 0.426 56.737 56.287 0.041 0.000 0.924 141 K CB 0.979 33.448 32.500 -0.052 0.000 1.028 141 K HN 1.935 nan 8.250 nan 0.000 0.466 142 W N -2.445 118.723 121.300 -0.221 0.000 3.025 142 W HA 0.728 5.389 4.660 0.001 0.000 0.343 142 W C -0.597 175.787 176.519 -0.226 0.000 1.246 142 W CA -0.683 56.423 57.345 -0.399 0.000 1.178 142 W CB 0.467 29.417 29.460 -0.850 0.000 1.463 142 W HN 0.888 nan 8.180 nan 0.000 0.578 143 K N 2.127 122.582 120.400 0.093 0.000 2.371 143 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 143 K C -2.921 173.835 176.600 0.259 0.000 0.934 143 K CA -1.588 54.719 56.287 0.034 0.000 0.798 143 K CB 1.525 34.019 32.500 -0.010 0.000 1.204 143 K HN 0.356 nan 8.250 nan 0.000 0.427 144 P HA 0.415 nan 4.420 nan 0.000 0.277 144 P C -1.087 176.293 177.300 0.134 0.000 1.240 144 P CA -0.108 63.154 63.100 0.268 0.000 0.798 144 P CB 0.933 32.787 31.700 0.257 0.000 0.979 145 K N 0.448 120.914 120.400 0.111 0.000 2.607 145 K HA 0.639 4.959 4.320 -0.000 0.000 0.287 145 K C -1.344 175.315 176.600 0.098 0.000 0.996 145 K CA -0.848 55.493 56.287 0.090 0.000 0.876 145 K CB 1.138 33.686 32.500 0.081 0.000 1.496 145 K HN 0.239 nan 8.250 nan 0.000 0.415 146 M N 2.679 122.354 119.600 0.124 0.000 2.253 146 M HA 0.502 4.981 4.480 -0.000 0.000 0.314 146 M C -0.812 175.649 176.300 0.268 0.000 1.019 146 M CA -0.885 54.534 55.300 0.199 0.000 0.932 146 M CB 1.614 34.331 32.600 0.196 0.000 1.606 146 M HN 0.711 nan 8.290 nan 0.000 0.430 147 I N -0.520 120.164 120.570 0.189 0.000 2.603 147 I HA 1.041 5.211 4.170 -0.000 0.000 0.300 147 I C -0.172 175.789 176.117 -0.260 0.000 1.017 147 I CA -0.750 60.569 61.300 0.032 0.000 1.098 147 I CB 2.058 40.049 38.000 -0.015 0.000 1.279 147 I HN 0.661 nan 8.210 nan 0.000 0.437 148 G N 1.954 110.327 108.800 -0.712 0.000 2.533 148 G HA2 0.797 4.757 3.960 -0.000 0.000 0.304 148 G HA3 0.797 4.757 3.960 -0.000 0.000 0.304 148 G C -0.837 173.706 174.900 -0.595 0.000 1.263 148 G CA -0.622 43.721 45.100 -1.262 0.000 0.964 148 G HN 1.085 nan 8.290 nan 0.000 0.479 149 G N -0.822 107.722 108.800 -0.427 0.000 2.911 149 G HA2 0.498 4.457 3.960 -0.000 0.000 0.299 149 G HA3 0.498 4.457 3.960 -0.000 0.000 0.299 149 G C -0.777 174.029 174.900 -0.158 0.000 1.283 149 G CA -0.959 44.005 45.100 -0.227 0.000 0.805 149 G HN 0.690 nan 8.290 nan 0.000 0.548 150 I N 1.575 122.088 120.570 -0.095 0.000 2.668 150 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 150 I C 1.499 177.588 176.117 -0.046 0.000 1.168 150 I CA 2.064 63.330 61.300 -0.057 0.000 1.424 150 I CB 0.737 38.712 38.000 -0.041 0.000 1.377 150 I HN 1.114 nan 8.210 nan 0.000 0.560 151 G N 3.776 112.562 108.800 -0.023 0.000 2.259 151 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 151 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 151 G C 0.410 175.323 174.900 0.021 0.000 1.001 151 G CA -0.201 44.897 45.100 -0.003 0.000 0.627 151 G HN 1.423 nan 8.290 nan 0.000 0.501 152 G N -1.200 107.606 108.800 0.010 0.000 2.270 152 G HA2 0.461 4.421 3.960 -0.000 0.000 0.268 152 G HA3 0.461 4.421 3.960 -0.000 0.000 0.268 152 G C -0.915 174.009 174.900 0.040 0.000 1.312 152 G CA -0.124 45.045 45.100 0.116 0.000 1.050 152 G HN 1.021 nan 8.290 nan 0.000 0.474 153 F N 0.665 120.616 119.950 0.002 0.000 2.523 153 F HA 0.845 5.371 4.527 -0.001 0.000 0.329 153 F C 0.930 176.731 175.800 0.002 0.000 1.061 153 F CA -0.609 57.393 58.000 0.003 0.000 0.967 153 F CB 1.889 40.892 39.000 0.005 0.000 1.218 153 F HN 0.633 nan 8.300 nan 0.000 0.480 154 I N -0.925 119.746 120.570 0.169 0.000 2.934 154 I HA 0.568 4.738 4.170 -0.000 0.000 0.306 154 I C -1.119 175.060 176.117 0.103 0.000 1.110 154 I CA -1.163 60.196 61.300 0.099 0.000 1.019 154 I CB 2.241 40.264 38.000 0.038 0.000 1.227 154 I HN 0.421 nan 8.210 nan 0.000 0.434 155 K N 3.440 123.881 120.400 0.068 0.000 2.172 155 K HA 0.701 5.021 4.320 -0.000 0.000 0.276 155 K C -0.860 175.755 176.600 0.025 0.000 1.013 155 K CA -0.564 55.757 56.287 0.057 0.000 0.913 155 K CB 1.637 34.164 32.500 0.045 0.000 1.055 155 K HN 0.686 nan 8.250 nan 0.000 0.461 156 V N 0.533 120.462 119.914 0.025 0.000 3.160 156 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 156 V C -1.195 174.878 176.094 -0.035 0.000 1.181 156 V CA -1.258 61.036 62.300 -0.010 0.000 1.047 156 V CB 1.873 33.705 31.823 0.015 0.000 1.068 156 V HN 0.781 nan 8.190 nan 0.000 0.441 157 R N 1.437 121.872 120.500 -0.109 0.000 2.338 157 R HA 0.486 4.825 4.340 -0.000 0.000 0.317 157 R C -0.683 175.566 176.300 -0.085 0.000 0.968 157 R CA -0.453 55.523 56.100 -0.207 0.000 0.849 157 R CB 1.838 31.699 30.300 -0.731 0.000 1.128 157 R HN 0.886 nan 8.270 nan 0.000 0.448 158 Q N 3.490 123.285 119.800 -0.008 0.000 2.296 158 Q HA 0.182 4.521 4.340 -0.000 0.000 0.257 158 Q C -1.397 174.571 176.000 -0.053 0.000 0.942 158 Q CA -0.307 55.514 55.803 0.029 0.000 0.939 158 Q CB 0.686 29.462 28.738 0.062 0.000 1.198 158 Q HN 0.527 nan 8.270 nan 0.000 0.429 159 Y N 2.566 122.934 120.300 0.113 0.000 2.335 159 Y HA 0.296 4.845 4.550 -0.002 0.000 0.338 159 Y C -0.237 175.708 175.900 0.074 0.000 0.977 159 Y CA -0.816 57.351 58.100 0.112 0.000 1.114 159 Y CB 1.526 40.034 38.460 0.080 0.000 1.182 159 Y HN 0.593 nan 8.280 nan 0.000 0.463 160 D N 2.213 122.735 120.400 0.203 0.000 2.277 160 D HA 0.188 4.827 4.640 -0.000 0.000 0.250 160 D C -0.419 175.951 176.300 0.115 0.000 1.032 160 D CA -0.473 53.604 54.000 0.128 0.000 0.947 160 D CB 1.245 42.095 40.800 0.084 0.000 1.159 160 D HN 0.561 nan 8.370 nan 0.000 0.460 161 Q N -0.102 119.746 119.800 0.080 0.000 2.443 161 Q HA -0.167 4.173 4.340 -0.000 0.000 0.337 161 Q C -0.595 175.441 176.000 0.060 0.000 1.401 161 Q CA 0.443 56.282 55.803 0.062 0.000 0.943 161 Q CB -0.860 27.910 28.738 0.052 0.000 1.177 161 Q HN 0.334 nan 8.270 nan 0.000 0.394 162 I N 0.817 121.422 120.570 0.058 0.000 2.359 162 I HA 0.332 4.502 4.170 -0.000 0.000 0.294 162 I C -2.015 174.114 176.117 0.021 0.000 0.987 162 I CA -2.572 58.748 61.300 0.034 0.000 1.225 162 I CB 0.941 38.954 38.000 0.021 0.000 1.366 162 I HN -0.052 nan 8.210 nan 0.000 0.466 163 P HA 0.286 nan 4.420 nan 0.000 0.281 163 P C -0.834 176.469 177.300 0.005 0.000 1.252 163 P CA -0.178 62.928 63.100 0.011 0.000 0.778 163 P CB 1.007 32.712 31.700 0.008 0.000 0.895 164 V N 2.968 122.889 119.914 0.011 0.000 2.623 164 V HA 0.331 4.451 4.120 -0.000 0.000 0.304 164 V C -0.121 175.985 176.094 0.020 0.000 1.054 164 V CA -0.634 61.672 62.300 0.009 0.000 0.882 164 V CB 2.040 33.869 31.823 0.009 0.000 1.002 164 V HN 0.470 nan 8.190 nan 0.000 0.424 165 E N 4.216 124.428 120.200 0.019 0.000 2.133 165 E HA 0.672 5.021 4.350 -0.000 0.000 0.274 165 E C -1.177 175.447 176.600 0.041 0.000 0.930 165 E CA -0.399 56.021 56.400 0.034 0.000 0.770 165 E CB 1.315 31.029 29.700 0.024 0.000 1.104 165 E HN 0.622 nan 8.360 nan 0.000 0.403 169 H N 1.654 120.725 119.070 0.002 0.000 2.562 169 H HA 0.551 5.107 4.556 0.000 0.000 0.314 169 H C 0.111 175.440 175.328 0.002 0.000 1.079 169 H CA 0.073 56.123 56.048 0.003 0.000 1.349 169 H CB 1.104 30.868 29.762 0.003 0.000 1.432 169 H HN 0.024 nan 8.280 nan 0.000 0.479 170 K N 2.026 122.466 120.400 0.067 0.000 2.218 170 K HA 0.699 5.019 4.320 -0.000 0.000 0.276 170 K C -0.453 176.180 176.600 0.055 0.000 1.022 170 K CA -0.549 55.765 56.287 0.045 0.000 0.946 170 K CB 1.358 33.867 32.500 0.015 0.000 1.000 170 K HN 0.676 nan 8.250 nan 0.000 0.468 171 A N 2.783 125.629 122.820 0.043 0.000 2.593 171 A HA 0.815 5.135 4.320 -0.000 0.000 0.290 171 A C -1.621 175.980 177.584 0.028 0.000 1.126 171 A CA -0.778 51.281 52.037 0.037 0.000 0.695 171 A CB 1.418 20.441 19.000 0.038 0.000 1.290 171 A HN 0.752 nan 8.150 nan 0.000 0.414 172 I N -0.253 120.333 120.570 0.027 0.000 2.715 172 I HA 0.632 4.802 4.170 -0.000 0.000 0.288 172 I C -0.264 175.871 176.117 0.031 0.000 1.371 172 I CA 0.506 61.822 61.300 0.027 0.000 1.056 172 I CB 1.715 39.730 38.000 0.025 0.000 1.339 172 I HN 1.461 nan 8.210 nan 0.000 0.425 173 G N 3.704 112.526 108.800 0.036 0.000 2.428 173 G HA2 0.310 4.269 3.960 -0.000 0.000 0.305 173 G HA3 0.310 4.269 3.960 -0.000 0.000 0.305 173 G C -1.296 173.638 174.900 0.056 0.000 1.260 173 G CA -0.492 44.632 45.100 0.041 0.000 0.853 173 G HN 0.434 nan 8.290 nan 0.000 0.480 174 T N 0.351 114.940 114.554 0.059 0.000 2.870 174 T HA 0.497 4.846 4.350 -0.000 0.000 0.300 174 T C -0.212 174.536 174.700 0.080 0.000 0.989 174 T CA 0.133 62.280 62.100 0.079 0.000 1.139 174 T CB 1.216 70.124 68.868 0.067 0.000 0.920 174 T HN 0.569 nan 8.240 nan 0.000 0.537 175 V N 4.956 124.941 119.914 0.117 0.000 2.588 175 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 175 V C -0.300 175.887 176.094 0.155 0.000 1.042 175 V CA -0.902 61.460 62.300 0.103 0.000 0.877 175 V CB 1.762 33.625 31.823 0.067 0.000 0.996 175 V HN 0.710 nan 8.190 nan 0.000 0.425 176 L N 5.009 126.294 121.223 0.103 0.000 2.295 176 L HA 0.677 5.017 4.340 -0.000 0.000 0.285 176 L C -0.596 176.325 176.870 0.085 0.000 1.035 176 L CA -0.759 54.143 54.840 0.102 0.000 0.806 176 L CB 1.752 43.846 42.059 0.058 0.000 1.214 176 L HN 0.327 nan 8.230 nan 0.000 0.426 177 V N 2.188 122.164 119.914 0.104 0.000 2.459 177 V HA 0.931 5.051 4.120 -0.000 0.000 0.295 177 V C 0.396 176.487 176.094 -0.006 0.000 1.029 177 V CA -0.215 62.115 62.300 0.050 0.000 0.874 177 V CB 1.387 33.263 31.823 0.087 0.000 0.985 177 V HN 0.997 nan 8.190 nan 0.000 0.438 178 G N 4.804 113.593 108.800 -0.018 0.000 2.428 178 G HA2 0.470 4.430 3.960 -0.000 0.000 0.304 178 G HA3 0.470 4.430 3.960 -0.000 0.000 0.304 178 G C -3.130 171.756 174.900 -0.023 0.000 1.303 178 G CA -0.587 44.496 45.100 -0.029 0.000 0.825 178 G HN 0.407 nan 8.290 nan 0.000 0.484 179 P HA 0.180 nan 4.420 nan 0.000 0.226 179 P C 0.086 177.379 177.300 -0.012 0.000 1.783 179 P CA 0.374 63.465 63.100 -0.015 0.000 0.980 179 P CB -0.077 31.617 31.700 -0.011 0.000 1.967 180 T N 2.083 116.628 114.554 -0.014 0.000 2.882 180 T HA 0.326 4.675 4.350 -0.000 0.000 0.287 180 T C -1.009 173.682 174.700 -0.014 0.000 0.992 180 T CA -2.004 60.087 62.100 -0.015 0.000 1.076 180 T CB 0.799 69.658 68.868 -0.016 0.000 0.961 180 T HN 0.094 nan 8.240 nan 0.000 0.490 181 P HA 0.151 nan 4.420 nan 0.000 0.233 181 P C 0.064 177.357 177.300 -0.013 0.000 1.167 181 P CA 0.285 63.378 63.100 -0.012 0.000 0.770 181 P CB 0.261 31.954 31.700 -0.012 0.000 0.837 182 V N -0.053 119.852 119.914 -0.014 0.000 3.048 182 V HA 0.322 4.441 4.120 -0.000 0.000 0.303 182 V C -1.462 174.623 176.094 -0.014 0.000 1.214 182 V CA -1.080 61.212 62.300 -0.013 0.000 0.984 182 V CB 2.334 34.149 31.823 -0.013 0.000 1.054 182 V HN -0.158 nan 8.190 nan 0.000 0.430 183 N N 4.614 123.306 118.700 -0.013 0.000 2.497 183 N HA 0.467 5.207 4.740 -0.000 0.000 0.271 183 N C -0.779 174.724 175.510 -0.012 0.000 1.142 183 N CA 0.243 53.285 53.050 -0.013 0.000 0.965 183 N CB 1.221 39.700 38.487 -0.013 0.000 1.077 183 N HN 0.573 nan 8.380 nan 0.000 0.462 184 I N 3.165 123.728 120.570 -0.012 0.000 2.418 184 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 184 I C 0.021 176.133 176.117 -0.009 0.000 1.008 184 I CA -0.547 60.746 61.300 -0.012 0.000 1.104 184 I CB 1.490 39.480 38.000 -0.015 0.000 1.264 184 I HN 0.235 nan 8.210 nan 0.000 0.438 185 I N 5.897 126.461 120.570 -0.010 0.000 2.297 185 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 185 I C 0.938 177.050 176.117 -0.008 0.000 1.033 185 I CA -0.104 61.192 61.300 -0.007 0.000 1.253 185 I CB 1.035 39.030 38.000 -0.009 0.000 1.396 185 I HN 0.628 nan 8.210 nan 0.000 0.476 186 G N 4.896 113.693 108.800 -0.004 0.000 2.537 186 G HA2 0.298 4.258 3.960 -0.000 0.000 0.297 186 G HA3 0.298 4.258 3.960 -0.000 0.000 0.297 186 G C 0.762 175.660 174.900 -0.003 0.000 1.310 186 G CA -0.539 44.558 45.100 -0.005 0.000 1.027 186 G HN 0.610 nan 8.290 nan 0.000 0.505 187 R N 0.115 120.613 120.500 -0.003 0.000 2.127 187 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 187 R C 2.458 178.760 176.300 0.004 0.000 1.134 187 R CA 1.553 57.652 56.100 -0.001 0.000 0.975 187 R CB -0.195 30.105 30.300 0.000 0.000 0.865 187 R HN 0.723 nan 8.270 nan 0.000 0.447 188 N N 1.185 119.889 118.700 0.008 0.000 2.149 188 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 188 N C 1.571 177.089 175.510 0.013 0.000 1.019 188 N CA 1.522 54.580 53.050 0.013 0.000 0.857 188 N CB -0.320 38.178 38.487 0.018 0.000 0.997 188 N HN 0.302 nan 8.380 nan 0.000 0.426 189 L N -0.220 121.009 121.223 0.011 0.000 2.408 189 L HA 0.208 4.547 4.340 -0.000 0.000 0.215 189 L C 2.423 179.296 176.870 0.004 0.000 1.081 189 L CA 0.043 54.890 54.840 0.011 0.000 0.840 189 L CB -0.141 41.925 42.059 0.012 0.000 1.002 189 L HN 0.013 nan 8.230 nan 0.000 0.468 190 L N 0.105 121.326 121.223 -0.003 0.000 2.093 190 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 190 L C 2.803 179.667 176.870 -0.011 0.000 1.085 190 L CA 1.862 56.693 54.840 -0.014 0.000 0.755 190 L CB -0.944 41.106 42.059 -0.016 0.000 0.904 190 L HN 0.419 nan 8.230 nan 0.000 0.435 191 T N -3.296 111.258 114.554 -0.001 0.000 2.833 191 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 191 T C 1.742 176.447 174.700 0.008 0.000 1.054 191 T CA 1.067 63.169 62.100 0.003 0.000 1.135 191 T CB -0.298 68.574 68.868 0.006 0.000 0.869 191 T HN 0.383 nan 8.240 nan 0.000 0.466 192 Q N 0.893 120.701 119.800 0.013 0.000 2.224 192 Q HA 0.135 4.475 4.340 -0.000 0.000 0.203 192 Q C 2.162 178.184 176.000 0.037 0.000 0.970 192 Q CA 1.110 56.928 55.803 0.025 0.000 0.865 192 Q CB -0.374 28.381 28.738 0.028 0.000 0.922 192 Q HN 0.852 nan 8.270 nan 0.000 0.445 193 I N -3.758 116.824 120.570 0.021 0.000 3.904 193 I HA 0.386 4.556 4.170 -0.000 0.000 0.333 193 I C 0.716 176.824 176.117 -0.015 0.000 1.361 193 I CA -0.079 61.234 61.300 0.021 0.000 1.116 193 I CB -0.362 37.598 38.000 -0.067 0.000 1.028 193 I HN 0.043 nan 8.210 nan 0.000 0.398 197 L N 1.550 122.793 121.223 0.033 0.000 2.309 197 L HA 0.682 5.022 4.340 -0.000 0.000 0.282 197 L C -0.702 176.225 176.870 0.094 0.000 1.036 197 L CA -0.828 54.058 54.840 0.077 0.000 0.806 197 L CB 1.397 43.527 42.059 0.120 0.000 1.220 197 L HN 0.743 nan 8.230 nan 0.000 0.429 198 N N 3.400 122.175 118.700 0.124 0.000 2.310 198 N HA 0.733 5.472 4.740 -0.000 0.000 0.292 198 N C -1.203 174.433 175.510 0.210 0.000 1.049 198 N CA -0.447 52.647 53.050 0.073 0.000 0.849 198 N CB 2.024 40.520 38.487 0.015 0.000 1.532 198 N HN 0.387 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.931 119.950 -0.032 0.000 2.286 199 F HA 0.000 4.528 4.527 0.002 0.000 0.279 199 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 199 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574