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 1zpk_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK VIGTVLVGPT PTNVIGRNLL 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 0.000 177.304 177.300 0.007 0.000 1.155 101 P CA 0.000 63.108 63.100 0.014 0.000 0.800 101 P CB 0.000 31.714 31.700 0.023 0.000 0.726 102 Q N 0.389 120.197 119.800 0.013 0.000 2.271 102 Q HA 0.728 5.080 4.340 0.022 0.000 0.268 102 Q C -1.744 174.271 176.000 0.024 0.000 1.021 102 Q CA -0.527 55.287 55.803 0.018 0.000 0.802 102 Q CB 1.680 30.434 28.738 0.026 0.000 1.282 102 Q HN 0.276 nan 8.270 nan 0.000 0.431 103 I N 3.339 123.922 120.570 0.022 0.000 2.466 103 I HA 0.354 4.536 4.170 0.022 0.000 0.289 103 I C 0.298 176.435 176.117 0.035 0.000 1.026 103 I CA -0.697 60.620 61.300 0.028 0.000 1.078 103 I CB 2.195 40.202 38.000 0.012 0.000 1.249 103 I HN 0.716 nan 8.210 nan 0.000 0.429 104 T N 3.234 117.831 114.554 0.071 0.000 2.824 104 T HA 0.523 4.886 4.350 0.022 0.000 0.277 104 T C 0.388 175.098 174.700 0.017 0.000 0.975 104 T CA -0.577 61.566 62.100 0.072 0.000 0.966 104 T CB 1.297 70.308 68.868 0.239 0.000 1.054 104 T HN 0.483 nan 8.240 nan 0.000 0.533 105 L N -0.531 120.612 121.223 -0.134 0.000 3.014 105 L HA 0.335 4.688 4.340 0.022 0.000 0.263 105 L C 1.058 177.810 176.870 -0.196 0.000 1.207 105 L CA -0.549 54.192 54.840 -0.166 0.000 1.017 105 L CB -0.133 41.794 42.059 -0.220 0.000 1.360 105 L HN 0.752 nan 8.230 nan 0.000 0.560 106 W N 0.309 121.602 121.300 -0.011 0.000 2.392 106 W HA -0.066 4.607 4.660 0.022 0.000 0.279 106 W C 1.287 177.799 176.519 -0.012 0.000 1.225 106 W CA 0.387 57.725 57.345 -0.012 0.000 1.233 106 W CB 0.131 29.586 29.460 -0.009 0.000 1.122 106 W HN 0.154 nan 8.180 nan 0.000 0.561 107 Q N -0.191 119.720 119.800 0.184 0.000 2.416 107 Q HA 0.353 4.706 4.340 0.022 0.000 0.279 107 Q C -0.194 175.832 176.000 0.045 0.000 1.101 107 Q CA -1.142 54.721 55.803 0.100 0.000 0.830 107 Q CB 1.206 29.999 28.738 0.092 0.000 1.402 107 Q HN 0.006 nan 8.270 nan 0.000 0.445 108 R N 2.083 122.598 120.500 0.025 0.000 2.538 108 R HA 0.074 4.427 4.340 0.022 0.000 0.282 108 R C -1.815 174.489 176.300 0.007 0.000 1.009 108 R CA -0.837 55.267 56.100 0.006 0.000 1.063 108 R CB -0.148 30.153 30.300 0.002 0.000 0.945 108 R HN 0.237 nan 8.270 nan 0.000 0.414 109 P HA 0.066 nan 4.420 nan 0.000 0.238 109 P C -0.728 176.569 177.300 -0.005 0.000 1.794 109 P CA 0.137 63.235 63.100 -0.003 0.000 1.088 109 P CB 0.140 31.832 31.700 -0.014 0.000 1.923 110 L N 3.152 124.375 121.223 0.001 0.000 2.305 110 L HA 0.416 4.769 4.340 0.022 0.000 0.281 110 L C 0.894 177.763 176.870 -0.001 0.000 1.085 110 L CA -0.727 54.112 54.840 -0.001 0.000 0.813 110 L CB 1.398 43.458 42.059 0.002 0.000 1.157 110 L HN 0.130 nan 8.230 nan 0.000 0.436 111 V N -0.579 119.333 119.914 -0.004 0.000 3.001 111 V HA 0.597 4.730 4.120 0.022 0.000 0.314 111 V C -0.044 176.049 176.094 -0.001 0.000 1.099 111 V CA -0.647 61.652 62.300 -0.003 0.000 0.989 111 V CB 1.856 33.673 31.823 -0.009 0.000 1.040 111 V HN 0.625 nan 8.190 nan 0.000 0.434 112 T N 4.600 119.155 114.554 0.003 0.000 2.817 112 T HA 0.664 5.027 4.350 0.022 0.000 0.293 112 T C -0.001 174.702 174.700 0.005 0.000 0.964 112 T CA 0.085 62.187 62.100 0.004 0.000 1.085 112 T CB 0.445 69.317 68.868 0.006 0.000 0.921 112 T HN 0.920 nan 8.240 nan 0.000 0.502 113 I N -0.076 120.495 120.570 0.002 0.000 2.846 113 I HA 0.780 4.963 4.170 0.022 0.000 0.307 113 I C -0.701 175.416 176.117 0.000 0.000 1.053 113 I CA -1.277 60.025 61.300 0.003 0.000 1.050 113 I CB 2.272 40.271 38.000 -0.001 0.000 1.239 113 I HN 0.391 nan 8.210 nan 0.000 0.439 114 K N 5.414 125.815 120.400 0.002 0.000 2.463 114 K HA 0.691 5.024 4.320 0.022 0.000 0.255 114 K C -1.976 174.619 176.600 -0.008 0.000 0.942 114 K CA -0.645 55.640 56.287 -0.004 0.000 0.814 114 K CB 2.197 34.697 32.500 -0.000 0.000 1.122 114 K HN 0.854 nan 8.250 nan 0.000 0.425 115 I N 2.863 123.422 120.570 -0.019 0.000 2.607 115 I HA 0.363 4.546 4.170 0.022 0.000 0.290 115 I C 0.357 176.449 176.117 -0.042 0.000 1.129 115 I CA 0.029 61.311 61.300 -0.030 0.000 1.042 115 I CB 1.847 39.825 38.000 -0.037 0.000 1.242 115 I HN 0.904 nan 8.210 nan 0.000 0.421 116 G N 4.591 113.363 108.800 -0.047 0.000 2.258 116 G HA2 -0.145 3.828 3.960 0.022 0.000 0.274 116 G HA3 -0.145 3.828 3.960 0.022 0.000 0.274 116 G C 1.043 175.921 174.900 -0.038 0.000 1.021 116 G CA 0.601 45.669 45.100 -0.054 0.000 0.798 116 G HN 2.073 nan 8.290 nan 0.000 0.507 117 G N -2.177 106.607 108.800 -0.026 0.000 2.179 117 G HA2 -0.244 3.729 3.960 0.022 0.000 0.260 117 G HA3 -0.244 3.729 3.960 0.022 0.000 0.260 117 G C 0.223 175.112 174.900 -0.019 0.000 0.977 117 G CA 1.088 46.177 45.100 -0.019 0.000 0.641 117 G HN 1.175 nan 8.290 nan 0.000 0.533 118 Q N -0.385 119.401 119.800 -0.023 0.000 2.309 118 Q HA 0.721 5.074 4.340 0.022 0.000 0.264 118 Q C -0.077 175.913 176.000 -0.018 0.000 1.008 118 Q CA -0.749 55.041 55.803 -0.022 0.000 0.853 118 Q CB 1.900 30.620 28.738 -0.029 0.000 1.314 118 Q HN 0.339 nan 8.270 nan 0.000 0.448 119 L N 2.248 123.463 121.223 -0.014 0.000 2.282 119 L HA 0.549 4.902 4.340 0.022 0.000 0.288 119 L C -0.270 176.594 176.870 -0.011 0.000 1.033 119 L CA -0.389 54.445 54.840 -0.010 0.000 0.807 119 L CB 0.833 42.888 42.059 -0.006 0.000 1.209 119 L HN 0.447 nan 8.230 nan 0.000 0.423 120 K N 2.118 122.512 120.400 -0.010 0.000 2.466 120 K HA 0.546 4.879 4.320 0.022 0.000 0.260 120 K C -1.196 175.400 176.600 -0.008 0.000 1.011 120 K CA -0.952 55.328 56.287 -0.011 0.000 0.871 120 K CB 2.607 35.097 32.500 -0.016 0.000 1.404 120 K HN 0.448 nan 8.250 nan 0.000 0.450 121 E N 0.400 120.595 120.200 -0.008 0.000 2.202 121 E HA 0.648 5.011 4.350 0.022 0.000 0.272 121 E C -1.252 175.343 176.600 -0.008 0.000 0.951 121 E CA -0.892 55.505 56.400 -0.006 0.000 0.813 121 E CB 2.016 31.714 29.700 -0.004 0.000 1.151 121 E HN 0.569 nan 8.360 nan 0.000 0.398 122 A N 2.222 125.038 122.820 -0.007 0.000 2.572 122 A HA 0.496 4.829 4.320 0.022 0.000 0.295 122 A C -1.703 175.876 177.584 -0.010 0.000 1.072 122 A CA -0.712 51.319 52.037 -0.009 0.000 0.691 122 A CB 1.190 20.185 19.000 -0.009 0.000 1.291 122 A HN 0.470 nan 8.150 nan 0.000 0.404 123 L N 1.712 122.928 121.223 -0.011 0.000 2.276 123 L HA 0.542 4.895 4.340 0.022 0.000 0.286 123 L C -0.668 176.193 176.870 -0.016 0.000 1.061 123 L CA -0.205 54.627 54.840 -0.013 0.000 0.807 123 L CB 0.637 42.687 42.059 -0.015 0.000 1.177 123 L HN 0.583 nan 8.230 nan 0.000 0.429 124 L N 5.069 126.282 121.223 -0.018 0.000 2.385 124 L HA 0.278 4.631 4.340 0.022 0.000 0.281 124 L C -0.414 176.443 176.870 -0.022 0.000 1.106 124 L CA -0.021 54.807 54.840 -0.021 0.000 0.856 124 L CB 0.327 42.371 42.059 -0.024 0.000 1.186 124 L HN 0.581 nan 8.230 nan 0.000 0.453 125 D N 1.952 122.340 120.400 -0.020 0.000 2.420 125 D HA 0.110 4.763 4.640 0.022 0.000 0.255 125 D C 1.117 177.405 176.300 -0.020 0.000 1.185 125 D CA -0.391 53.596 54.000 -0.022 0.000 0.904 125 D CB 1.444 42.231 40.800 -0.022 0.000 1.102 125 D HN 0.576 nan 8.370 nan 0.000 0.534 126 T N -0.331 114.210 114.554 -0.021 0.000 3.072 126 T HA 0.038 4.401 4.350 0.022 0.000 0.266 126 T C 1.741 176.432 174.700 -0.016 0.000 1.127 126 T CA 0.639 62.729 62.100 -0.016 0.000 1.107 126 T CB 0.093 68.953 68.868 -0.014 0.000 0.910 126 T HN 0.292 nan 8.240 nan 0.000 0.513 127 G N 0.767 109.554 108.800 -0.023 0.000 2.813 127 G HA2 0.459 4.432 3.960 0.022 0.000 0.209 127 G HA3 0.459 4.432 3.960 0.022 0.000 0.209 127 G C 0.475 175.361 174.900 -0.024 0.000 1.150 127 G CA 0.060 45.145 45.100 -0.026 0.000 0.785 127 G HN 0.816 nan 8.290 nan 0.000 0.535 128 A N 0.436 123.244 122.820 -0.020 0.000 2.288 128 A HA 0.537 4.870 4.320 0.022 0.000 0.320 128 A C 0.644 178.223 177.584 -0.008 0.000 1.217 128 A CA -0.504 51.523 52.037 -0.017 0.000 0.840 128 A CB 0.897 19.887 19.000 -0.017 0.000 1.179 128 A HN 0.045 nan 8.150 nan 0.000 0.504 129 D N 0.933 121.331 120.400 -0.004 0.000 2.144 129 D HA -0.040 4.613 4.640 0.022 0.000 0.200 129 D C -0.061 176.245 176.300 0.010 0.000 0.978 129 D CA 1.462 55.465 54.000 0.005 0.000 0.833 129 D CB 0.251 41.057 40.800 0.010 0.000 0.961 129 D HN 0.607 nan 8.370 nan 0.000 0.470 130 D N -0.371 120.035 120.400 0.011 0.000 2.374 130 D HA 0.265 4.918 4.640 0.022 0.000 0.239 130 D C -0.315 175.994 176.300 0.015 0.000 0.991 130 D CA -0.302 53.709 54.000 0.019 0.000 0.960 130 D CB 1.673 42.489 40.800 0.027 0.000 1.284 130 D HN -0.271 nan 8.370 nan 0.000 0.512 131 T N 0.586 115.153 114.554 0.022 0.000 2.767 131 T HA 0.451 4.814 4.350 0.022 0.000 0.288 131 T C -0.189 174.524 174.700 0.022 0.000 0.963 131 T CA -0.485 61.626 62.100 0.018 0.000 1.019 131 T CB 0.879 69.759 68.868 0.021 0.000 0.923 131 T HN 0.041 nan 8.240 nan 0.000 0.468 132 V N 5.609 125.530 119.914 0.012 0.000 2.483 132 V HA 0.530 4.663 4.120 0.022 0.000 0.297 132 V C -0.417 175.678 176.094 0.003 0.000 1.027 132 V CA -0.888 61.419 62.300 0.012 0.000 0.855 132 V CB 1.403 33.229 31.823 0.005 0.000 0.995 132 V HN 0.718 nan 8.190 nan 0.000 0.424 133 L N 2.740 123.964 121.223 0.003 0.000 2.333 133 L HA 0.629 4.982 4.340 0.022 0.000 0.269 133 L C 0.394 177.255 176.870 -0.015 0.000 1.010 133 L CA -0.866 53.968 54.840 -0.010 0.000 0.818 133 L CB 2.040 44.088 42.059 -0.019 0.000 1.306 133 L HN 0.584 nan 8.230 nan 0.000 0.430 134 E N 0.619 120.807 120.200 -0.019 0.000 2.438 134 E HA -0.039 4.324 4.350 0.022 0.000 0.261 134 E C -0.420 176.161 176.600 -0.031 0.000 1.103 134 E CA -0.277 56.110 56.400 -0.023 0.000 0.959 134 E CB 0.484 30.172 29.700 -0.021 0.000 0.958 134 E HN 0.350 nan 8.360 nan 0.000 0.447 135 E N 1.853 122.033 120.200 -0.034 0.000 2.652 135 E HA -0.060 4.303 4.350 0.022 0.000 0.255 135 E C -0.535 176.034 176.600 -0.051 0.000 0.952 135 E CA 0.914 57.288 56.400 -0.044 0.000 0.947 135 E CB 0.007 29.682 29.700 -0.041 0.000 0.912 135 E HN 0.451 nan 8.360 nan 0.000 0.489 136 M N 1.036 120.595 119.600 -0.068 0.000 2.732 136 M HA 0.375 4.868 4.480 0.022 0.000 0.272 136 M C -0.975 175.258 176.300 -0.112 0.000 1.203 136 M CA -0.801 54.450 55.300 -0.081 0.000 0.841 136 M CB 1.663 34.211 32.600 -0.087 0.000 1.685 136 M HN 0.083 nan 8.290 nan 0.000 0.492 137 S N 1.779 117.416 115.700 -0.104 0.000 2.400 137 S HA 0.651 5.134 4.470 0.022 0.000 0.295 137 S C -0.898 173.595 174.600 -0.179 0.000 1.113 137 S CA -0.563 57.575 58.200 -0.103 0.000 1.064 137 S CB -0.432 62.734 63.200 -0.057 0.000 0.990 137 S HN 0.487 nan 8.310 nan 0.000 0.502 138 L N 7.067 128.114 121.223 -0.293 0.000 2.356 138 L HA 0.532 4.885 4.340 0.022 0.000 0.277 138 L C -2.029 174.739 176.870 -0.171 0.000 0.996 138 L CA -2.091 52.476 54.840 -0.455 0.000 0.822 138 L CB 1.937 43.294 42.059 -1.170 0.000 1.256 138 L HN 0.423 nan 8.230 nan 0.000 0.413 139 P HA 0.521 nan 4.420 nan 0.000 0.276 139 P C -0.000 177.414 177.300 0.191 0.000 1.244 139 P CA 0.119 63.268 63.100 0.083 0.000 0.801 139 P CB 1.505 33.230 31.700 0.041 0.000 1.006 140 G N 0.797 109.743 108.800 0.244 0.000 2.434 140 G HA2 -0.057 3.916 3.960 0.022 0.000 0.671 140 G HA3 -0.057 3.916 3.960 0.022 0.000 0.671 140 G C -1.290 173.792 174.900 0.303 0.000 1.280 140 G CA -1.022 44.231 45.100 0.256 0.000 0.975 140 G HN 0.609 nan 8.290 nan 0.000 0.510 141 R N 0.781 121.384 120.500 0.171 0.000 2.207 141 R HA 0.407 4.760 4.340 0.022 0.000 0.334 141 R C 0.397 176.671 176.300 -0.044 0.000 1.013 141 R CA -0.450 55.657 56.100 0.012 0.000 0.858 141 R CB 0.905 31.169 30.300 -0.061 0.000 1.094 141 R HN 0.645 nan 8.270 nan 0.000 0.457 142 W N 2.342 123.481 121.300 -0.267 0.000 2.594 142 W HA 0.591 5.264 4.660 0.021 0.000 0.365 142 W C -0.772 175.595 176.519 -0.253 0.000 1.196 142 W CA -0.998 56.064 57.345 -0.471 0.000 1.258 142 W CB 0.599 29.423 29.460 -1.059 0.000 1.405 142 W HN 0.082 nan 8.180 nan 0.000 0.640 143 K N 1.670 122.077 120.400 0.011 0.000 2.422 143 K HA 0.344 4.677 4.320 0.022 0.000 0.251 143 K C -2.613 174.133 176.600 0.244 0.000 0.933 143 K CA -1.950 54.300 56.287 -0.062 0.000 0.798 143 K CB 2.609 35.071 32.500 -0.064 0.000 1.238 143 K HN 0.104 nan 8.250 nan 0.000 0.428 144 P HA 0.118 nan 4.420 nan 0.000 0.267 144 P C -0.770 176.612 177.300 0.137 0.000 1.205 144 P CA 0.089 63.351 63.100 0.270 0.000 0.765 144 P CB 0.906 32.722 31.700 0.193 0.000 0.828 145 K N 2.715 123.189 120.400 0.123 0.000 2.480 145 K HA 0.646 4.979 4.320 0.022 0.000 0.258 145 K C -1.233 175.418 176.600 0.085 0.000 0.990 145 K CA -1.119 55.220 56.287 0.087 0.000 0.857 145 K CB 2.113 34.662 32.500 0.082 0.000 1.384 145 K HN 0.363 nan 8.250 nan 0.000 0.446 146 M N 4.398 124.051 119.600 0.089 0.000 2.326 146 M HA 0.502 4.995 4.480 0.022 0.000 0.306 146 M C -1.238 175.183 176.300 0.200 0.000 1.054 146 M CA -0.644 54.733 55.300 0.127 0.000 0.922 146 M CB 1.337 33.984 32.600 0.079 0.000 1.632 146 M HN 0.585 nan 8.290 nan 0.000 0.436 147 I N 0.591 121.303 120.570 0.238 0.000 2.934 147 I HA 1.049 5.232 4.170 0.022 0.000 0.306 147 I C -0.441 175.737 176.117 0.101 0.000 1.110 147 I CA -0.926 60.493 61.300 0.198 0.000 1.019 147 I CB 2.246 40.292 38.000 0.078 0.000 1.227 147 I HN 0.675 nan 8.210 nan 0.000 0.434 148 G N 0.882 109.534 108.800 -0.246 0.000 2.498 148 G HA2 0.813 4.786 3.960 0.022 0.000 0.312 148 G HA3 0.813 4.786 3.960 0.022 0.000 0.312 148 G C -0.820 173.788 174.900 -0.486 0.000 1.230 148 G CA -0.552 43.968 45.100 -0.967 0.000 0.968 148 G HN 1.133 nan 8.290 nan 0.000 0.481 149 G N -0.914 107.616 108.800 -0.450 0.000 2.846 149 G HA2 0.450 4.423 3.960 0.022 0.000 0.299 149 G HA3 0.450 4.423 3.960 0.022 0.000 0.299 149 G C -0.768 174.009 174.900 -0.205 0.000 1.242 149 G CA -0.856 44.096 45.100 -0.245 0.000 0.800 149 G HN 0.582 nan 8.290 nan 0.000 0.538 150 I N 1.865 122.360 120.570 -0.126 0.000 2.668 150 I HA 0.262 4.445 4.170 0.022 0.000 0.285 150 I C 1.644 177.711 176.117 -0.084 0.000 1.168 150 I CA 2.420 63.666 61.300 -0.090 0.000 1.424 150 I CB 0.139 38.101 38.000 -0.063 0.000 1.377 150 I HN 1.274 nan 8.210 nan 0.000 0.560 151 G N 4.553 113.313 108.800 -0.066 0.000 2.397 151 G HA2 -0.098 3.875 3.960 0.022 0.000 0.211 151 G HA3 -0.098 3.875 3.960 0.022 0.000 0.211 151 G C 0.446 175.321 174.900 -0.041 0.000 1.077 151 G CA 0.036 45.109 45.100 -0.045 0.000 0.649 151 G HN 1.430 nan 8.290 nan 0.000 0.511 152 G N -1.107 107.629 108.800 -0.107 0.000 2.347 152 G HA2 0.508 4.481 3.960 0.022 0.000 0.224 152 G HA3 0.508 4.481 3.960 0.022 0.000 0.224 152 G C -1.339 173.430 174.900 -0.218 0.000 1.318 152 G CA -0.097 44.967 45.100 -0.059 0.000 1.016 152 G HN 1.004 nan 8.290 nan 0.000 0.469 153 F N 0.843 120.794 119.950 0.002 0.000 2.546 153 F HA 0.822 5.350 4.527 0.000 0.000 0.320 153 F C 0.709 176.511 175.800 0.003 0.000 1.076 153 F CA -0.651 57.351 58.000 0.003 0.000 0.928 153 F CB 2.167 41.169 39.000 0.005 0.000 1.189 153 F HN 0.621 nan 8.300 nan 0.000 0.465 154 I N -0.795 119.884 120.570 0.182 0.000 2.934 154 I HA 0.591 4.774 4.170 0.022 0.000 0.306 154 I C -1.258 174.927 176.117 0.112 0.000 1.110 154 I CA -1.184 60.182 61.300 0.111 0.000 1.019 154 I CB 2.189 40.220 38.000 0.051 0.000 1.227 154 I HN 0.246 nan 8.210 nan 0.000 0.434 155 K N 3.059 123.503 120.400 0.073 0.000 2.172 155 K HA 0.652 4.985 4.320 0.022 0.000 0.276 155 K C -0.709 175.913 176.600 0.036 0.000 1.013 155 K CA -0.369 55.955 56.287 0.061 0.000 0.913 155 K CB 2.158 34.688 32.500 0.050 0.000 1.055 155 K HN 0.656 nan 8.250 nan 0.000 0.461 156 V N 0.281 120.220 119.914 0.042 0.000 3.102 156 V HA 0.611 4.744 4.120 0.022 0.000 0.312 156 V C -0.572 175.522 176.094 -0.000 0.000 1.135 156 V CA -1.385 60.922 62.300 0.012 0.000 1.022 156 V CB 1.937 33.781 31.823 0.034 0.000 1.056 156 V HN 0.629 nan 8.190 nan 0.000 0.436 157 R N 1.465 121.912 120.500 -0.088 0.000 2.229 157 R HA 0.454 4.807 4.340 0.022 0.000 0.328 157 R C -0.323 175.969 176.300 -0.012 0.000 1.009 157 R CA -0.303 55.708 56.100 -0.147 0.000 0.864 157 R CB 1.317 31.149 30.300 -0.778 0.000 1.085 157 R HN 0.861 nan 8.270 nan 0.000 0.453 158 Q N 3.526 123.374 119.800 0.080 0.000 2.337 158 Q HA 0.122 4.475 4.340 0.022 0.000 0.255 158 Q C -1.268 174.732 176.000 0.001 0.000 0.997 158 Q CA -0.283 55.563 55.803 0.073 0.000 0.925 158 Q CB 0.555 29.341 28.738 0.080 0.000 1.212 158 Q HN 0.555 nan 8.270 nan 0.000 0.436 159 Y N 3.283 123.667 120.300 0.139 0.000 2.353 159 Y HA 0.226 4.788 4.550 0.021 0.000 0.340 159 Y C -0.007 175.945 175.900 0.086 0.000 0.972 159 Y CA -0.567 57.611 58.100 0.130 0.000 1.157 159 Y CB 1.090 39.604 38.460 0.089 0.000 1.157 159 Y HN 0.577 nan 8.280 nan 0.000 0.495 160 D N 2.729 123.251 120.400 0.203 0.000 2.332 160 D HA 0.094 4.747 4.640 0.022 0.000 0.252 160 D C -0.206 176.171 176.300 0.128 0.000 1.050 160 D CA -0.388 53.692 54.000 0.134 0.000 0.970 160 D CB 1.164 42.014 40.800 0.084 0.000 1.141 160 D HN 0.520 nan 8.370 nan 0.000 0.485 161 Q N 0.210 120.064 119.800 0.089 0.000 2.453 161 Q HA -0.176 4.177 4.340 0.022 0.000 0.330 161 Q C -0.943 175.099 176.000 0.070 0.000 1.417 161 Q CA 0.441 56.285 55.803 0.069 0.000 0.902 161 Q CB -0.616 28.158 28.738 0.059 0.000 1.154 161 Q HN 0.341 nan 8.270 nan 0.000 0.395 162 I N 1.447 122.058 120.570 0.067 0.000 2.377 162 I HA 0.248 4.431 4.170 0.022 0.000 0.293 162 I C 0.420 176.552 176.117 0.025 0.000 0.987 162 I CA -0.930 60.396 61.300 0.043 0.000 1.185 162 I CB 1.205 39.225 38.000 0.033 0.000 1.341 162 I HN 0.243 nan 8.210 nan 0.000 0.455 163 L N 8.306 129.537 121.223 0.013 0.000 2.331 163 L HA 0.527 4.880 4.340 0.022 0.000 0.278 163 L C -0.444 176.429 176.870 0.006 0.000 1.106 163 L CA 0.360 55.207 54.840 0.012 0.000 0.824 163 L CB 0.529 42.593 42.059 0.009 0.000 1.142 163 L HN 0.583 nan 8.230 nan 0.000 0.443 164 I N 3.651 124.229 120.570 0.014 0.000 2.769 164 I HA 0.457 4.640 4.170 0.022 0.000 0.298 164 I C -1.345 174.786 176.117 0.023 0.000 1.128 164 I CA -0.551 60.755 61.300 0.011 0.000 1.031 164 I CB 2.024 40.029 38.000 0.008 0.000 1.235 164 I HN 0.747 nan 8.210 nan 0.000 0.423 165 E N 7.036 127.250 120.200 0.022 0.000 2.129 165 E HA 0.558 4.921 4.350 0.022 0.000 0.268 165 E C -1.246 175.379 176.600 0.042 0.000 0.900 165 E CA -0.574 55.849 56.400 0.038 0.000 0.755 165 E CB 1.496 31.213 29.700 0.029 0.000 1.117 165 E HN 0.545 nan 8.360 nan 0.000 0.410 169 H N 1.431 120.502 119.070 0.003 0.000 2.685 169 H HA 0.272 4.841 4.556 0.022 0.000 0.307 169 H C -0.326 175.004 175.328 0.003 0.000 1.017 169 H CA -0.398 55.652 56.048 0.004 0.000 1.237 169 H CB 1.392 31.156 29.762 0.004 0.000 1.409 169 H HN 0.034 nan 8.280 nan 0.000 0.488 170 K N 3.185 123.614 120.400 0.050 0.000 2.339 170 K HA 0.270 4.603 4.320 0.022 0.000 0.286 170 K C -0.153 176.477 176.600 0.050 0.000 1.050 170 K CA -0.316 55.994 56.287 0.038 0.000 0.956 170 K CB 1.136 33.640 32.500 0.006 0.000 0.990 170 K HN 0.327 nan 8.250 nan 0.000 0.475 171 V N 0.598 120.541 119.914 0.048 0.000 3.049 171 V HA 0.614 4.747 4.120 0.022 0.000 0.309 171 V C -0.746 175.368 176.094 0.034 0.000 1.148 171 V CA -1.056 61.271 62.300 0.045 0.000 0.990 171 V CB 2.007 33.861 31.823 0.051 0.000 1.039 171 V HN 0.634 nan 8.190 nan 0.000 0.430 172 I N 2.252 122.842 120.570 0.032 0.000 2.468 172 I HA 0.851 5.034 4.170 0.022 0.000 0.285 172 I C 0.384 176.523 176.117 0.036 0.000 1.039 172 I CA -0.007 61.312 61.300 0.032 0.000 1.074 172 I CB 1.645 39.662 38.000 0.029 0.000 1.228 172 I HN 1.172 nan 8.210 nan 0.000 0.436 173 G N 3.529 112.353 108.800 0.041 0.000 2.554 173 G HA2 0.350 4.323 3.960 0.022 0.000 0.306 173 G HA3 0.350 4.323 3.960 0.022 0.000 0.306 173 G C -1.218 173.718 174.900 0.060 0.000 1.320 173 G CA -0.407 44.720 45.100 0.045 0.000 0.800 173 G HN 0.302 nan 8.290 nan 0.000 0.481 174 T N 0.232 114.824 114.554 0.063 0.000 2.884 174 T HA 0.497 4.860 4.350 0.022 0.000 0.298 174 T C -0.237 174.514 174.700 0.084 0.000 0.998 174 T CA 0.054 62.205 62.100 0.084 0.000 1.124 174 T CB 1.331 70.243 68.868 0.074 0.000 0.931 174 T HN 0.495 nan 8.240 nan 0.000 0.531 175 V N 4.882 124.869 119.914 0.121 0.000 2.531 175 V HA 0.404 4.537 4.120 0.022 0.000 0.301 175 V C -0.219 175.968 176.094 0.155 0.000 1.034 175 V CA -0.891 61.472 62.300 0.106 0.000 0.865 175 V CB 1.612 33.476 31.823 0.068 0.000 0.995 175 V HN 0.712 nan 8.190 nan 0.000 0.424 176 L N 5.135 126.422 121.223 0.106 0.000 2.312 176 L HA 0.701 5.054 4.340 0.022 0.000 0.281 176 L C -0.549 176.373 176.870 0.087 0.000 1.070 176 L CA -0.715 54.189 54.840 0.107 0.000 0.805 176 L CB 1.616 43.715 42.059 0.068 0.000 1.174 176 L HN 0.321 nan 8.230 nan 0.000 0.434 177 V N 1.715 121.685 119.914 0.093 0.000 2.540 177 V HA 0.952 5.085 4.120 0.022 0.000 0.302 177 V C 0.323 176.411 176.094 -0.010 0.000 1.035 177 V CA -0.228 62.095 62.300 0.039 0.000 0.873 177 V CB 1.440 33.297 31.823 0.057 0.000 0.992 177 V HN 1.023 nan 8.190 nan 0.000 0.428 178 G N 4.839 113.628 108.800 -0.018 0.000 2.340 178 G HA2 0.436 4.409 3.960 0.022 0.000 0.299 178 G HA3 0.436 4.409 3.960 0.022 0.000 0.299 178 G C -3.167 171.723 174.900 -0.017 0.000 1.291 178 G CA -0.505 44.580 45.100 -0.025 0.000 0.841 178 G HN 0.399 nan 8.290 nan 0.000 0.500 179 P HA 0.215 nan 4.420 nan 0.000 0.220 179 P C 0.211 177.506 177.300 -0.008 0.000 1.778 179 P CA 0.215 63.309 63.100 -0.010 0.000 0.912 179 P CB -0.006 31.691 31.700 -0.005 0.000 1.861 180 T N 1.398 115.946 114.554 -0.010 0.000 2.889 180 T HA 0.308 4.671 4.350 0.022 0.000 0.291 180 T C -1.351 173.341 174.700 -0.013 0.000 0.995 180 T CA -1.977 60.115 62.100 -0.012 0.000 1.092 180 T CB 0.695 69.555 68.868 -0.013 0.000 0.954 180 T HN -0.023 nan 8.240 nan 0.000 0.506 181 P HA 0.125 nan 4.420 nan 0.000 0.225 181 P C 0.330 177.622 177.300 -0.013 0.000 1.156 181 P CA 0.620 63.712 63.100 -0.013 0.000 0.787 181 P CB -0.002 31.689 31.700 -0.014 0.000 0.802 182 T N -3.673 110.872 114.554 -0.015 0.000 2.883 182 T HA 0.381 4.744 4.350 0.022 0.000 0.301 182 T C -0.475 174.216 174.700 -0.014 0.000 1.158 182 T CA -1.030 61.062 62.100 -0.014 0.000 1.007 182 T CB 0.962 69.822 68.868 -0.014 0.000 1.186 182 T HN -0.267 nan 8.240 nan 0.000 0.499 183 N N 0.956 119.648 118.700 -0.013 0.000 2.470 183 N HA 0.423 5.176 4.740 0.022 0.000 0.268 183 N C -0.908 174.595 175.510 -0.012 0.000 1.136 183 N CA -0.216 52.827 53.050 -0.012 0.000 0.961 183 N CB 1.343 39.822 38.487 -0.013 0.000 1.067 183 N HN 0.510 nan 8.380 nan 0.000 0.468 184 V N 3.940 123.848 119.914 -0.010 0.000 2.487 184 V HA 0.340 4.473 4.120 0.022 0.000 0.298 184 V C -0.014 176.076 176.094 -0.007 0.000 1.028 184 V CA -0.836 61.458 62.300 -0.011 0.000 0.860 184 V CB 1.863 33.677 31.823 -0.014 0.000 0.991 184 V HN 0.421 nan 8.190 nan 0.000 0.427 185 I N 4.752 125.317 120.570 -0.009 0.000 2.297 185 I HA 0.476 4.659 4.170 0.022 0.000 0.291 185 I C 0.917 177.030 176.117 -0.007 0.000 1.033 185 I CA 0.283 61.579 61.300 -0.006 0.000 1.253 185 I CB 0.776 38.770 38.000 -0.009 0.000 1.396 185 I HN 0.681 nan 8.210 nan 0.000 0.476 186 G N 5.733 114.532 108.800 -0.002 0.000 2.557 186 G HA2 0.400 4.373 3.960 0.022 0.000 0.302 186 G HA3 0.400 4.373 3.960 0.022 0.000 0.302 186 G C 0.821 175.722 174.900 0.001 0.000 1.311 186 G CA -0.546 44.553 45.100 -0.002 0.000 1.030 186 G HN 0.559 nan 8.290 nan 0.000 0.509 187 R N 0.091 120.592 120.500 0.002 0.000 2.148 187 R HA -0.109 4.244 4.340 0.022 0.000 0.227 187 R C 2.354 178.659 176.300 0.008 0.000 1.103 187 R CA 1.251 57.353 56.100 0.003 0.000 0.983 187 R CB -0.113 30.190 30.300 0.004 0.000 0.874 187 R HN 0.699 nan 8.270 nan 0.000 0.451 188 N N 1.154 119.862 118.700 0.013 0.000 2.272 188 N HA -0.189 4.564 4.740 0.022 0.000 0.185 188 N C 1.477 176.998 175.510 0.019 0.000 1.014 188 N CA 1.398 54.458 53.050 0.018 0.000 0.870 188 N CB -0.166 38.335 38.487 0.024 0.000 0.975 188 N HN 0.301 nan 8.380 nan 0.000 0.433 189 L N -0.307 120.925 121.223 0.015 0.000 2.470 189 L HA 0.233 4.586 4.340 0.022 0.000 0.219 189 L C 2.344 179.219 176.870 0.008 0.000 1.071 189 L CA -0.020 54.830 54.840 0.016 0.000 0.850 189 L CB -0.093 41.975 42.059 0.016 0.000 1.040 189 L HN -0.028 nan 8.230 nan 0.000 0.475 190 L N 0.248 121.471 121.223 -0.000 0.000 2.131 190 L HA -0.172 4.181 4.340 0.022 0.000 0.210 190 L C 2.763 179.629 176.870 -0.006 0.000 1.092 190 L CA 1.884 56.717 54.840 -0.011 0.000 0.759 190 L CB -0.965 41.086 42.059 -0.013 0.000 0.903 190 L HN 0.423 nan 8.230 nan 0.000 0.435 191 T N -3.209 111.348 114.554 0.004 0.000 2.881 191 T HA -0.184 4.179 4.350 0.022 0.000 0.270 191 T C 1.695 176.405 174.700 0.018 0.000 1.068 191 T CA 0.820 62.926 62.100 0.009 0.000 1.131 191 T CB -0.214 68.661 68.868 0.012 0.000 0.871 191 T HN 0.376 nan 8.240 nan 0.000 0.479 192 Q N 1.138 120.952 119.800 0.023 0.000 2.389 192 Q HA 0.206 4.559 4.340 0.022 0.000 0.204 192 Q C 2.281 178.318 176.000 0.062 0.000 0.944 192 Q CA 0.759 56.585 55.803 0.039 0.000 0.908 192 Q CB -0.326 28.436 28.738 0.041 0.000 1.002 192 Q HN 0.859 nan 8.270 nan 0.000 0.493 193 I N -3.522 117.071 120.570 0.039 0.000 3.928 193 I HA 0.426 4.609 4.170 0.022 0.000 0.335 193 I C 0.745 176.865 176.117 0.004 0.000 1.325 193 I CA 0.329 61.655 61.300 0.044 0.000 1.107 193 I CB 0.058 38.001 38.000 -0.094 0.000 1.014 193 I HN 0.082 nan 8.210 nan 0.000 0.400 194 G N 1.485 110.296 108.800 0.019 0.000 2.221 194 G HA2 -0.316 3.657 3.960 0.022 0.000 0.265 194 G HA3 -0.316 3.657 3.960 0.022 0.000 0.265 194 G C 0.228 175.123 174.900 -0.008 0.000 1.041 194 G CA 0.146 45.255 45.100 0.016 0.000 0.807 194 G HN 0.622 nan 8.290 nan 0.000 0.502 195 C N 1.755 121.040 119.300 -0.024 0.000 2.593 195 C HA 0.807 5.280 4.460 0.022 0.000 0.409 195 C C 1.211 176.194 174.990 -0.012 0.000 1.304 195 C CA 0.721 59.721 59.018 -0.030 0.000 2.007 195 C CB -0.222 27.494 27.740 -0.041 0.000 2.614 195 C HN 1.104 nan 8.230 nan 0.000 0.585 196 T N 4.546 119.095 114.554 -0.008 0.000 2.916 196 T HA 0.638 5.001 4.350 0.022 0.000 0.292 196 T C -0.768 173.939 174.700 0.011 0.000 1.055 196 T CA -0.800 61.301 62.100 0.002 0.000 1.009 196 T CB 0.995 69.863 68.868 0.000 0.000 1.118 196 T HN 0.614 nan 8.240 nan 0.000 0.497 197 L N 1.728 122.968 121.223 0.028 0.000 2.343 197 L HA 0.606 4.958 4.340 0.022 0.000 0.275 197 L C -0.214 176.699 176.870 0.071 0.000 1.056 197 L CA -0.773 54.103 54.840 0.060 0.000 0.804 197 L CB 1.139 43.254 42.059 0.093 0.000 1.203 197 L HN 0.738 nan 8.230 nan 0.000 0.440 198 N N 1.957 120.720 118.700 0.105 0.000 2.287 198 N HA 0.725 5.478 4.740 0.022 0.000 0.289 198 N C -1.297 174.336 175.510 0.204 0.000 1.066 198 N CA -0.449 52.646 53.050 0.076 0.000 0.841 198 N CB 2.095 40.601 38.487 0.032 0.000 1.599 198 N HN 0.423 nan 8.380 nan 0.000 0.476 199 F N 0.000 119.939 119.950 -0.018 0.000 2.286 199 F HA 0.000 4.540 4.527 0.022 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 199 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574