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 1z8c_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEIXGHK 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 0.000 177.316 177.300 0.027 0.000 1.155 101 P CA 0.000 63.123 63.100 0.039 0.000 0.800 101 P CB 0.000 31.729 31.700 0.048 0.000 0.726 102 Q N 0.901 120.719 119.800 0.030 0.000 2.333 102 Q HA 0.653 4.995 4.340 0.003 0.000 0.265 102 Q C -1.070 174.952 176.000 0.036 0.000 0.989 102 Q CA -0.616 55.205 55.803 0.030 0.000 0.842 102 Q CB 1.004 29.762 28.738 0.033 0.000 1.262 102 Q HN 0.392 nan 8.270 nan 0.000 0.451 103 I N 4.312 124.900 120.570 0.030 0.000 2.354 103 I HA 0.241 4.413 4.170 0.003 0.000 0.286 103 I C 0.403 176.535 176.117 0.025 0.000 1.007 103 I CA -0.706 60.614 61.300 0.033 0.000 1.167 103 I CB 1.624 39.638 38.000 0.023 0.000 1.320 103 I HN 0.679 nan 8.210 nan 0.000 0.458 104 T N 3.763 118.348 114.554 0.052 0.000 2.828 104 T HA 0.398 4.750 4.350 0.003 0.000 0.290 104 T C 0.495 175.170 174.700 -0.041 0.000 1.019 104 T CA -0.539 61.576 62.100 0.026 0.000 1.031 104 T CB 1.237 70.213 68.868 0.179 0.000 1.001 104 T HN 0.463 nan 8.240 nan 0.000 0.531 105 L N 0.555 121.641 121.223 -0.228 0.000 2.928 105 L HA 0.317 4.659 4.340 0.003 0.000 0.246 105 L C 0.972 177.693 176.870 -0.248 0.000 1.239 105 L CA -0.568 54.138 54.840 -0.223 0.000 1.035 105 L CB -0.377 41.536 42.059 -0.242 0.000 1.360 105 L HN 0.779 nan 8.230 nan 0.000 0.529 106 W N 1.000 122.297 121.300 -0.005 0.000 2.425 106 W HA -0.063 4.599 4.660 0.003 0.000 0.277 106 W C 1.463 177.978 176.519 -0.006 0.000 1.231 106 W CA 0.201 57.542 57.345 -0.006 0.000 1.248 106 W CB 0.219 29.677 29.460 -0.004 0.000 1.117 106 W HN 0.310 nan 8.180 nan 0.000 0.568 107 Q N -0.464 119.439 119.800 0.173 0.000 2.528 107 Q HA 0.496 4.838 4.340 0.003 0.000 0.289 107 Q C -0.562 175.466 176.000 0.047 0.000 1.091 107 Q CA -1.142 54.723 55.803 0.102 0.000 0.797 107 Q CB 1.045 29.842 28.738 0.099 0.000 1.466 107 Q HN -0.095 nan 8.270 nan 0.000 0.436 108 R N 1.536 122.053 120.500 0.029 0.000 2.538 108 R HA 0.121 4.463 4.340 0.003 0.000 0.282 108 R C -1.891 174.416 176.300 0.012 0.000 1.009 108 R CA -0.837 55.269 56.100 0.010 0.000 1.063 108 R CB -0.004 30.300 30.300 0.008 0.000 0.945 108 R HN 0.444 nan 8.270 nan 0.000 0.414 109 P HA 0.028 nan 4.420 nan 0.000 0.244 109 P C -0.841 176.464 177.300 0.008 0.000 1.769 109 P CA 0.252 63.356 63.100 0.006 0.000 1.102 109 P CB 0.176 31.874 31.700 -0.004 0.000 1.937 110 L N 3.574 124.805 121.223 0.013 0.000 2.292 110 L HA 0.482 4.824 4.340 0.003 0.000 0.284 110 L C 0.843 177.722 176.870 0.016 0.000 1.065 110 L CA -0.800 54.047 54.840 0.012 0.000 0.806 110 L CB 1.623 43.689 42.059 0.011 0.000 1.175 110 L HN 0.138 nan 8.230 nan 0.000 0.431 111 V N -0.670 119.253 119.914 0.015 0.000 3.141 111 V HA 0.613 4.735 4.120 0.003 0.000 0.312 111 V C -0.083 176.021 176.094 0.016 0.000 1.157 111 V CA -0.685 61.627 62.300 0.020 0.000 1.041 111 V CB 1.882 33.722 31.823 0.028 0.000 1.071 111 V HN 0.610 nan 8.190 nan 0.000 0.441 112 T N 3.747 118.310 114.554 0.016 0.000 2.856 112 T HA 0.692 5.044 4.350 0.003 0.000 0.292 112 T C -0.066 174.641 174.700 0.012 0.000 0.980 112 T CA 0.122 62.228 62.100 0.010 0.000 1.091 112 T CB 0.491 69.362 68.868 0.006 0.000 0.936 112 T HN 0.955 nan 8.240 nan 0.000 0.503 113 I N -0.350 120.223 120.570 0.005 0.000 2.689 113 I HA 0.710 4.882 4.170 0.003 0.000 0.299 113 I C -0.776 175.339 176.117 -0.003 0.000 1.059 113 I CA -1.144 60.159 61.300 0.005 0.000 1.055 113 I CB 2.287 40.289 38.000 0.004 0.000 1.243 113 I HN 0.337 nan 8.210 nan 0.000 0.425 114 K N 6.189 126.587 120.400 -0.004 0.000 2.450 114 K HA 0.633 4.955 4.320 0.003 0.000 0.257 114 K C -1.908 174.685 176.600 -0.013 0.000 0.953 114 K CA -0.641 55.639 56.287 -0.010 0.000 0.844 114 K CB 2.056 34.550 32.500 -0.011 0.000 1.103 114 K HN 0.847 nan 8.250 nan 0.000 0.429 115 I N 2.372 122.929 120.570 -0.021 0.000 2.569 115 I HA 0.333 4.505 4.170 0.003 0.000 0.290 115 I C 0.511 176.604 176.117 -0.039 0.000 1.088 115 I CA 0.137 61.419 61.300 -0.030 0.000 1.047 115 I CB 1.734 39.712 38.000 -0.038 0.000 1.237 115 I HN 0.891 nan 8.210 nan 0.000 0.421 116 G N 4.503 113.278 108.800 -0.041 0.000 2.203 116 G HA2 -0.166 3.796 3.960 0.003 0.000 0.263 116 G HA3 -0.166 3.796 3.960 0.003 0.000 0.263 116 G C 1.034 175.916 174.900 -0.031 0.000 1.012 116 G CA 0.536 45.610 45.100 -0.044 0.000 0.749 116 G HN 2.036 nan 8.290 nan 0.000 0.512 117 G N -1.946 106.840 108.800 -0.023 0.000 2.195 117 G HA2 -0.126 3.837 3.960 0.003 0.000 0.246 117 G HA3 -0.126 3.837 3.960 0.003 0.000 0.246 117 G C 0.258 175.148 174.900 -0.018 0.000 0.984 117 G CA 1.157 46.246 45.100 -0.018 0.000 0.633 117 G HN 1.804 nan 8.290 nan 0.000 0.525 118 Q N 0.119 119.907 119.800 -0.021 0.000 2.309 118 Q HA 0.781 5.123 4.340 0.003 0.000 0.264 118 Q C -0.269 175.721 176.000 -0.017 0.000 1.008 118 Q CA -1.101 54.691 55.803 -0.019 0.000 0.853 118 Q CB 2.184 30.909 28.738 -0.021 0.000 1.314 118 Q HN 0.275 nan 8.270 nan 0.000 0.448 119 L N 2.430 123.645 121.223 -0.013 0.000 2.319 119 L HA 0.386 4.728 4.340 0.003 0.000 0.280 119 L C 0.003 176.866 176.870 -0.011 0.000 1.099 119 L CA 0.157 54.990 54.840 -0.011 0.000 0.828 119 L CB 0.498 42.551 42.059 -0.009 0.000 1.150 119 L HN 0.617 nan 8.230 nan 0.000 0.442 120 K N 2.528 122.922 120.400 -0.009 0.000 2.399 120 K HA 0.560 4.882 4.320 0.003 0.000 0.260 120 K C -1.236 175.361 176.600 -0.005 0.000 1.049 120 K CA -0.965 55.317 56.287 -0.009 0.000 0.890 120 K CB 2.146 34.638 32.500 -0.013 0.000 1.430 120 K HN 0.397 nan 8.250 nan 0.000 0.459 121 E N -0.010 120.187 120.200 -0.004 0.000 2.212 121 E HA 0.645 4.997 4.350 0.003 0.000 0.268 121 E C -1.624 174.975 176.600 -0.001 0.000 0.902 121 E CA -0.757 55.643 56.400 -0.000 0.000 0.779 121 E CB 2.095 31.796 29.700 0.000 0.000 1.172 121 E HN 0.576 nan 8.360 nan 0.000 0.409 122 A N 2.524 125.345 122.820 0.002 0.000 2.572 122 A HA 0.544 4.867 4.320 0.003 0.000 0.295 122 A C -1.823 175.762 177.584 0.003 0.000 1.072 122 A CA -0.700 51.337 52.037 0.001 0.000 0.691 122 A CB 1.171 20.172 19.000 0.001 0.000 1.291 122 A HN 0.487 nan 8.150 nan 0.000 0.404 123 L N 1.706 122.928 121.223 -0.000 0.000 2.276 123 L HA 0.545 4.887 4.340 0.003 0.000 0.286 123 L C -0.729 176.140 176.870 -0.002 0.000 1.061 123 L CA -0.225 54.614 54.840 -0.002 0.000 0.807 123 L CB 0.709 42.764 42.059 -0.006 0.000 1.177 123 L HN 0.583 nan 8.230 nan 0.000 0.429 124 L N 5.127 126.349 121.223 -0.002 0.000 2.342 124 L HA 0.289 4.631 4.340 0.003 0.000 0.285 124 L C -0.472 176.393 176.870 -0.009 0.000 1.095 124 L CA -0.127 54.711 54.840 -0.003 0.000 0.843 124 L CB 0.387 42.445 42.059 -0.001 0.000 1.201 124 L HN 0.592 nan 8.230 nan 0.000 0.445 125 D N 2.185 122.579 120.400 -0.010 0.000 2.453 125 D HA 0.109 4.751 4.640 0.003 0.000 0.238 125 D C 1.172 177.464 176.300 -0.014 0.000 1.088 125 D CA -0.362 53.628 54.000 -0.015 0.000 0.854 125 D CB 1.622 42.413 40.800 -0.016 0.000 1.076 125 D HN 0.565 nan 8.370 nan 0.000 0.533 126 T N -0.111 114.434 114.554 -0.016 0.000 3.072 126 T HA 0.056 4.408 4.350 0.003 0.000 0.266 126 T C 1.626 176.317 174.700 -0.014 0.000 1.127 126 T CA 0.558 62.651 62.100 -0.012 0.000 1.107 126 T CB 0.147 69.010 68.868 -0.009 0.000 0.910 126 T HN 0.303 nan 8.240 nan 0.000 0.513 127 G N 0.597 109.384 108.800 -0.021 0.000 2.880 127 G HA2 0.504 4.466 3.960 0.003 0.000 0.209 127 G HA3 0.504 4.466 3.960 0.003 0.000 0.209 127 G C 0.467 175.353 174.900 -0.023 0.000 1.157 127 G CA 0.023 45.109 45.100 -0.024 0.000 0.779 127 G HN 0.792 nan 8.290 nan 0.000 0.539 128 A N 0.476 123.285 122.820 -0.019 0.000 2.274 128 A HA 0.530 4.852 4.320 0.003 0.000 0.309 128 A C 0.643 178.221 177.584 -0.010 0.000 1.226 128 A CA -0.480 51.546 52.037 -0.018 0.000 0.853 128 A CB 0.823 19.813 19.000 -0.016 0.000 1.146 128 A HN 0.053 nan 8.150 nan 0.000 0.518 129 D N 0.907 121.302 120.400 -0.009 0.000 2.183 129 D HA -0.022 4.620 4.640 0.003 0.000 0.203 129 D C 0.027 176.331 176.300 0.006 0.000 0.969 129 D CA 1.373 55.373 54.000 -0.000 0.000 0.842 129 D CB 0.303 41.104 40.800 0.002 0.000 0.957 129 D HN 0.642 nan 8.370 nan 0.000 0.484 130 D N -0.504 119.900 120.400 0.006 0.000 2.497 130 D HA 0.273 4.915 4.640 0.003 0.000 0.243 130 D C -0.344 175.963 176.300 0.011 0.000 1.039 130 D CA -0.381 53.627 54.000 0.014 0.000 1.052 130 D CB 1.416 42.228 40.800 0.021 0.000 1.344 130 D HN -0.287 nan 8.370 nan 0.000 0.553 131 T N 0.531 115.097 114.554 0.019 0.000 2.758 131 T HA 0.465 4.817 4.350 0.003 0.000 0.285 131 T C -0.261 174.452 174.700 0.021 0.000 0.981 131 T CA -0.532 61.578 62.100 0.017 0.000 0.965 131 T CB 1.002 69.883 68.868 0.021 0.000 0.927 131 T HN 0.071 nan 8.240 nan 0.000 0.448 132 V N 5.488 125.410 119.914 0.012 0.000 2.483 132 V HA 0.539 4.661 4.120 0.003 0.000 0.297 132 V C -0.384 175.712 176.094 0.003 0.000 1.027 132 V CA -0.872 61.435 62.300 0.012 0.000 0.855 132 V CB 1.316 33.142 31.823 0.004 0.000 0.995 132 V HN 0.728 nan 8.190 nan 0.000 0.424 133 L N 3.507 124.732 121.223 0.003 0.000 2.333 133 L HA 0.614 4.956 4.340 0.003 0.000 0.269 133 L C 0.618 177.479 176.870 -0.014 0.000 1.010 133 L CA -0.785 54.050 54.840 -0.009 0.000 0.818 133 L CB 2.050 44.099 42.059 -0.017 0.000 1.306 133 L HN 0.823 nan 8.230 nan 0.000 0.430 134 E N 0.744 120.933 120.200 -0.019 0.000 2.422 134 E HA -0.033 4.319 4.350 0.003 0.000 0.260 134 E C -0.434 176.148 176.600 -0.030 0.000 1.108 134 E CA -0.637 55.750 56.400 -0.022 0.000 0.943 134 E CB 0.714 30.402 29.700 -0.020 0.000 0.961 134 E HN 0.445 nan 8.360 nan 0.000 0.443 135 E N 1.705 121.886 120.200 -0.033 0.000 2.608 135 E HA 0.007 4.359 4.350 0.003 0.000 0.259 135 E C -0.380 176.192 176.600 -0.047 0.000 0.951 135 E CA 0.877 57.252 56.400 -0.043 0.000 0.945 135 E CB 0.128 29.803 29.700 -0.042 0.000 0.916 135 E HN 0.544 nan 8.360 nan 0.000 0.477 136 M N 1.187 120.750 119.600 -0.061 0.000 2.660 136 M HA 0.301 4.783 4.480 0.003 0.000 0.281 136 M C -1.114 175.130 176.300 -0.093 0.000 1.131 136 M CA -0.775 54.482 55.300 -0.071 0.000 0.858 136 M CB 1.550 34.103 32.600 -0.079 0.000 1.732 136 M HN 0.186 nan 8.290 nan 0.000 0.516 137 S N 1.985 117.638 115.700 -0.077 0.000 2.465 137 S HA 0.724 5.196 4.470 0.003 0.000 0.279 137 S C -0.857 173.660 174.600 -0.140 0.000 1.201 137 S CA -0.528 57.631 58.200 -0.068 0.000 1.053 137 S CB 0.032 63.220 63.200 -0.020 0.000 0.953 137 S HN 0.570 nan 8.310 nan 0.000 0.488 138 L N 6.161 127.229 121.223 -0.258 0.000 2.341 138 L HA 0.627 4.969 4.340 0.003 0.000 0.267 138 L C -1.910 174.864 176.870 -0.159 0.000 1.009 138 L CA -2.303 52.300 54.840 -0.395 0.000 0.819 138 L CB 2.099 43.572 42.059 -0.976 0.000 1.323 138 L HN 0.500 nan 8.230 nan 0.000 0.425 139 P HA 0.386 nan 4.420 nan 0.000 0.278 139 P C -0.128 177.282 177.300 0.183 0.000 1.238 139 P CA 0.219 63.358 63.100 0.065 0.000 0.794 139 P CB 1.406 33.124 31.700 0.029 0.000 0.955 140 G N 1.667 110.591 108.800 0.206 0.000 2.655 140 G HA2 -0.104 3.858 3.960 0.003 0.000 0.680 140 G HA3 -0.104 3.858 3.960 0.003 0.000 0.680 140 G C -0.914 174.142 174.900 0.261 0.000 1.302 140 G CA -0.961 44.269 45.100 0.216 0.000 0.872 140 G HN 0.655 nan 8.290 nan 0.000 0.540 141 R N 0.072 120.645 120.500 0.121 0.000 2.410 141 R HA 0.431 4.773 4.340 0.003 0.000 0.288 141 R C 0.412 176.660 176.300 -0.087 0.000 1.051 141 R CA -0.084 55.991 56.100 -0.042 0.000 1.021 141 R CB 0.984 31.215 30.300 -0.115 0.000 1.032 141 R HN 0.724 nan 8.270 nan 0.000 0.481 142 W N 1.457 122.576 121.300 -0.303 0.000 2.736 142 W HA 0.585 5.246 4.660 0.002 0.000 0.355 142 W C -0.949 175.400 176.519 -0.284 0.000 1.102 142 W CA -1.073 55.939 57.345 -0.555 0.000 1.164 142 W CB 0.800 29.579 29.460 -1.135 0.000 1.422 142 W HN 0.200 nan 8.180 nan 0.000 0.572 143 K N 2.450 122.901 120.400 0.085 0.000 2.397 143 K HA 0.359 4.681 4.320 0.003 0.000 0.253 143 K C -2.483 174.274 176.600 0.261 0.000 0.932 143 K CA -1.797 54.521 56.287 0.053 0.000 0.795 143 K CB 2.718 35.219 32.500 0.001 0.000 1.159 143 K HN 0.063 nan 8.250 nan 0.000 0.424 144 P HA 0.139 nan 4.420 nan 0.000 0.276 144 P C -1.101 176.277 177.300 0.129 0.000 1.230 144 P CA -0.169 63.094 63.100 0.271 0.000 0.776 144 P CB 1.010 32.874 31.700 0.274 0.000 0.888 145 K N 2.183 122.645 120.400 0.103 0.000 2.533 145 K HA 0.604 4.926 4.320 0.003 0.000 0.284 145 K C -0.592 176.058 176.600 0.083 0.000 1.025 145 K CA -0.897 55.438 56.287 0.079 0.000 0.900 145 K CB 1.930 34.476 32.500 0.075 0.000 1.519 145 K HN 0.438 nan 8.250 nan 0.000 0.432 146 M N 2.395 122.055 119.600 0.101 0.000 2.327 146 M HA 0.486 4.969 4.480 0.003 0.000 0.298 146 M C -0.759 175.678 176.300 0.227 0.000 1.065 146 M CA -0.802 54.593 55.300 0.159 0.000 0.916 146 M CB 1.930 34.621 32.600 0.152 0.000 1.630 146 M HN 0.541 nan 8.290 nan 0.000 0.442 147 I N -0.512 120.177 120.570 0.199 0.000 2.693 147 I HA 1.000 5.172 4.170 0.003 0.000 0.303 147 I C -0.097 175.997 176.117 -0.038 0.000 1.025 147 I CA -0.882 60.487 61.300 0.114 0.000 1.086 147 I CB 2.007 40.029 38.000 0.036 0.000 1.268 147 I HN 0.666 nan 8.210 nan 0.000 0.440 148 G N 1.852 110.448 108.800 -0.339 0.000 2.420 148 G HA2 0.742 4.704 3.960 0.003 0.000 0.331 148 G HA3 0.742 4.704 3.960 0.003 0.000 0.331 148 G C -0.609 174.027 174.900 -0.440 0.000 1.168 148 G CA -0.586 43.994 45.100 -0.866 0.000 0.936 148 G HN 1.072 nan 8.290 nan 0.000 0.479 149 G N -0.289 108.286 108.800 -0.374 0.000 3.166 149 G HA2 0.506 4.468 3.960 0.003 0.000 0.267 149 G HA3 0.506 4.468 3.960 0.003 0.000 0.267 149 G C -0.827 173.968 174.900 -0.175 0.000 1.256 149 G CA -0.790 44.185 45.100 -0.209 0.000 0.859 149 G HN 0.535 nan 8.290 nan 0.000 0.590 150 I N 1.338 121.842 120.570 -0.109 0.000 2.575 150 I HA 0.392 4.564 4.170 0.003 0.000 0.285 150 I C 1.607 177.679 176.117 -0.075 0.000 1.085 150 I CA 1.819 63.072 61.300 -0.079 0.000 1.403 150 I CB 0.526 38.494 38.000 -0.055 0.000 1.409 150 I HN 1.245 nan 8.210 nan 0.000 0.557 151 G N 4.094 112.859 108.800 -0.057 0.000 2.258 151 G HA2 -0.069 3.893 3.960 0.003 0.000 0.233 151 G HA3 -0.069 3.893 3.960 0.003 0.000 0.233 151 G C 0.591 175.472 174.900 -0.033 0.000 1.006 151 G CA 0.076 45.153 45.100 -0.038 0.000 0.620 151 G HN 1.602 nan 8.290 nan 0.000 0.511 152 G N -1.145 107.601 108.800 -0.089 0.000 2.297 152 G HA2 0.402 4.364 3.960 0.003 0.000 0.209 152 G HA3 0.402 4.364 3.960 0.003 0.000 0.209 152 G C -0.619 174.154 174.900 -0.211 0.000 1.267 152 G CA -0.141 44.920 45.100 -0.065 0.000 1.127 152 G HN 1.103 nan 8.290 nan 0.000 0.498 153 F N 1.110 121.061 119.950 0.001 0.000 2.458 153 F HA 0.795 5.324 4.527 0.003 0.000 0.330 153 F C 1.038 176.839 175.800 0.001 0.000 1.082 153 F CA -0.403 57.598 58.000 0.002 0.000 0.995 153 F CB 1.762 40.764 39.000 0.004 0.000 1.170 153 F HN 0.630 nan 8.300 nan 0.000 0.478 154 I N -0.944 119.727 120.570 0.169 0.000 2.785 154 I HA 0.607 4.779 4.170 0.003 0.000 0.302 154 I C -1.259 174.918 176.117 0.100 0.000 1.069 154 I CA -1.191 60.169 61.300 0.099 0.000 1.045 154 I CB 2.312 40.337 38.000 0.041 0.000 1.236 154 I HN 0.405 nan 8.210 nan 0.000 0.429 155 K N 3.384 123.822 120.400 0.063 0.000 2.143 155 K HA 0.675 4.997 4.320 0.003 0.000 0.272 155 K C -0.722 175.891 176.600 0.022 0.000 1.001 155 K CA -0.676 55.641 56.287 0.050 0.000 0.915 155 K CB 2.064 34.584 32.500 0.034 0.000 1.047 155 K HN 0.593 nan 8.250 nan 0.000 0.458 156 V N -0.558 119.370 119.914 0.024 0.000 3.078 156 V HA 0.566 4.688 4.120 0.003 0.000 0.311 156 V C -0.845 175.236 176.094 -0.022 0.000 1.138 156 V CA -1.341 60.958 62.300 -0.002 0.000 1.007 156 V CB 1.948 33.788 31.823 0.028 0.000 1.045 156 V HN 0.677 nan 8.190 nan 0.000 0.432 157 R N 1.738 122.183 120.500 -0.092 0.000 2.294 157 R HA 0.485 4.827 4.340 0.003 0.000 0.319 157 R C -0.683 175.606 176.300 -0.019 0.000 0.984 157 R CA -0.447 55.555 56.100 -0.162 0.000 0.861 157 R CB 1.929 31.834 30.300 -0.659 0.000 1.104 157 R HN 0.899 nan 8.270 nan 0.000 0.451 158 Q N 3.402 123.224 119.800 0.036 0.000 2.331 158 Q HA 0.203 4.545 4.340 0.003 0.000 0.257 158 Q C -1.442 174.568 176.000 0.017 0.000 0.957 158 Q CA -0.409 55.435 55.803 0.069 0.000 0.923 158 Q CB 0.696 29.480 28.738 0.076 0.000 1.212 158 Q HN 0.496 nan 8.270 nan 0.000 0.443 159 Y N 2.823 123.195 120.300 0.120 0.000 2.335 159 Y HA 0.231 4.782 4.550 0.002 0.000 0.338 159 Y C -0.045 175.900 175.900 0.075 0.000 0.977 159 Y CA -0.968 57.202 58.100 0.116 0.000 1.114 159 Y CB 1.223 39.743 38.460 0.100 0.000 1.182 159 Y HN 0.682 nan 8.280 nan 0.000 0.463 160 D N 1.772 122.295 120.400 0.205 0.000 2.268 160 D HA 0.170 4.812 4.640 0.003 0.000 0.249 160 D C -0.255 176.113 176.300 0.113 0.000 1.008 160 D CA -0.619 53.457 54.000 0.127 0.000 0.939 160 D CB 1.200 42.049 40.800 0.082 0.000 1.170 160 D HN 0.571 nan 8.370 nan 0.000 0.468 161 Q N -0.389 119.458 119.800 0.079 0.000 2.475 161 Q HA -0.132 4.210 4.340 0.003 0.000 0.280 161 Q C -0.399 175.635 176.000 0.057 0.000 1.234 161 Q CA 0.587 56.426 55.803 0.060 0.000 0.873 161 Q CB -1.546 27.224 28.738 0.053 0.000 1.256 161 Q HN 0.560 nan 8.270 nan 0.000 0.475 162 I N 1.288 121.893 120.570 0.058 0.000 2.428 162 I HA 0.284 4.456 4.170 0.003 0.000 0.289 162 I C -1.889 174.240 176.117 0.021 0.000 1.019 162 I CA -2.243 59.078 61.300 0.034 0.000 1.351 162 I CB 0.733 38.744 38.000 0.019 0.000 1.412 162 I HN -0.158 nan 8.210 nan 0.000 0.513 163 P HA 0.501 nan 4.420 nan 0.000 0.285 163 P C -0.711 176.591 177.300 0.003 0.000 1.259 163 P CA -0.233 62.873 63.100 0.010 0.000 0.794 163 P CB 1.024 32.729 31.700 0.008 0.000 0.940 164 I N 1.600 122.176 120.570 0.010 0.000 2.722 164 I HA 0.331 4.503 4.170 0.003 0.000 0.295 164 I C -0.088 176.040 176.117 0.017 0.000 1.161 164 I CA -0.759 60.546 61.300 0.008 0.000 1.032 164 I CB 2.840 40.845 38.000 0.009 0.000 1.244 164 I HN 0.166 nan 8.210 nan 0.000 0.421 165 E N 5.300 125.508 120.200 0.013 0.000 2.129 165 E HA 0.599 4.951 4.350 0.003 0.000 0.268 165 E C -0.938 175.678 176.600 0.027 0.000 0.900 165 E CA -0.389 56.022 56.400 0.019 0.000 0.755 165 E CB 2.134 31.833 29.700 -0.001 0.000 1.117 165 E HN 0.375 nan 8.360 nan 0.000 0.410 169 H N 1.448 120.519 119.070 0.002 0.000 2.668 169 H HA 0.305 4.863 4.556 0.003 0.000 0.303 169 H C -0.077 175.252 175.328 0.002 0.000 1.074 169 H CA 0.069 56.118 56.048 0.002 0.000 1.406 169 H CB 1.734 31.498 29.762 0.003 0.000 1.442 169 H HN 0.162 nan 8.280 nan 0.000 0.482 170 K N 3.151 123.606 120.400 0.091 0.000 2.298 170 K HA 0.321 4.643 4.320 0.003 0.000 0.280 170 K C -0.384 176.250 176.600 0.057 0.000 1.032 170 K CA -0.486 55.835 56.287 0.055 0.000 0.958 170 K CB 0.524 33.043 32.500 0.032 0.000 0.978 170 K HN 0.453 nan 8.250 nan 0.000 0.472 171 V N 1.331 121.270 119.914 0.042 0.000 3.130 171 V HA 0.692 4.814 4.120 0.003 0.000 0.310 171 V C -0.860 175.250 176.094 0.027 0.000 1.158 171 V CA -1.033 61.287 62.300 0.034 0.000 1.029 171 V CB 1.727 33.569 31.823 0.031 0.000 1.057 171 V HN 0.756 nan 8.190 nan 0.000 0.436 172 I N 1.396 121.981 120.570 0.025 0.000 2.571 172 I HA 0.875 5.047 4.170 0.003 0.000 0.289 172 I C 0.253 176.387 176.117 0.029 0.000 1.115 172 I CA -0.003 61.313 61.300 0.026 0.000 1.045 172 I CB 2.006 40.021 38.000 0.025 0.000 1.238 172 I HN 1.254 nan 8.210 nan 0.000 0.424 173 G N 2.835 111.656 108.800 0.034 0.000 2.342 173 G HA2 0.320 4.282 3.960 0.003 0.000 0.297 173 G HA3 0.320 4.282 3.960 0.003 0.000 0.297 173 G C -1.248 173.683 174.900 0.053 0.000 1.313 173 G CA -0.600 44.523 45.100 0.039 0.000 0.830 173 G HN 0.333 nan 8.290 nan 0.000 0.506 174 T N 0.272 114.860 114.554 0.058 0.000 2.916 174 T HA 0.444 4.796 4.350 0.003 0.000 0.303 174 T C 0.009 174.757 174.700 0.080 0.000 1.025 174 T CA 0.180 62.327 62.100 0.078 0.000 1.142 174 T CB 1.116 70.026 68.868 0.070 0.000 0.947 174 T HN 0.616 nan 8.240 nan 0.000 0.544 175 V N 5.099 125.082 119.914 0.116 0.000 2.531 175 V HA 0.408 4.530 4.120 0.003 0.000 0.301 175 V C -0.163 176.026 176.094 0.157 0.000 1.034 175 V CA -0.885 61.477 62.300 0.103 0.000 0.865 175 V CB 1.602 33.465 31.823 0.067 0.000 0.995 175 V HN 0.706 nan 8.190 nan 0.000 0.424 176 L N 5.230 126.518 121.223 0.108 0.000 2.289 176 L HA 0.677 5.019 4.340 0.003 0.000 0.285 176 L C -0.587 176.336 176.870 0.088 0.000 1.049 176 L CA -0.727 54.177 54.840 0.107 0.000 0.804 176 L CB 1.696 43.795 42.059 0.066 0.000 1.195 176 L HN 0.329 nan 8.230 nan 0.000 0.428 177 V N 2.232 122.207 119.914 0.102 0.000 2.495 177 V HA 0.930 5.053 4.120 0.003 0.000 0.298 177 V C 0.385 176.475 176.094 -0.007 0.000 1.031 177 V CA -0.224 62.106 62.300 0.051 0.000 0.871 177 V CB 1.408 33.286 31.823 0.092 0.000 0.988 177 V HN 1.002 nan 8.190 nan 0.000 0.432 178 G N 4.634 113.423 108.800 -0.018 0.000 2.489 178 G HA2 0.474 4.436 3.960 0.003 0.000 0.305 178 G HA3 0.474 4.436 3.960 0.003 0.000 0.305 178 G C -3.050 171.836 174.900 -0.024 0.000 1.311 178 G CA -0.562 44.520 45.100 -0.030 0.000 0.813 178 G HN 0.408 nan 8.290 nan 0.000 0.480 179 P HA 0.161 nan 4.420 nan 0.000 0.232 179 P C 0.112 177.405 177.300 -0.011 0.000 1.738 179 P CA 0.491 63.582 63.100 -0.015 0.000 0.948 179 P CB -0.239 31.454 31.700 -0.011 0.000 1.943 180 T N 1.155 115.701 114.554 -0.012 0.000 2.909 180 T HA 0.364 4.716 4.350 0.003 0.000 0.286 180 T C -1.392 173.301 174.700 -0.012 0.000 1.002 180 T CA -1.935 60.158 62.100 -0.012 0.000 1.074 180 T CB 0.869 69.730 68.868 -0.011 0.000 0.984 180 T HN -0.049 nan 8.240 nan 0.000 0.495 181 P HA 0.114 nan 4.420 nan 0.000 0.217 181 P C 0.256 177.550 177.300 -0.010 0.000 1.151 181 P CA 0.718 63.812 63.100 -0.010 0.000 0.828 181 P CB 0.233 31.927 31.700 -0.010 0.000 0.788 182 T N -1.901 112.646 114.554 -0.011 0.000 2.843 182 T HA 0.300 4.652 4.350 0.003 0.000 0.302 182 T C -1.160 173.534 174.700 -0.010 0.000 1.232 182 T CA -1.021 61.073 62.100 -0.010 0.000 1.009 182 T CB 0.501 69.364 68.868 -0.008 0.000 1.254 182 T HN -0.315 nan 8.240 nan 0.000 0.504 183 N N 1.681 120.375 118.700 -0.009 0.000 2.483 183 N HA 0.335 5.077 4.740 0.003 0.000 0.264 183 N C -0.780 174.726 175.510 -0.006 0.000 1.197 183 N CA 0.000 53.045 53.050 -0.008 0.000 0.927 183 N CB 1.156 39.638 38.487 -0.008 0.000 1.065 183 N HN 0.426 nan 8.380 nan 0.000 0.461 184 V N 3.996 123.907 119.914 -0.006 0.000 2.444 184 V HA 0.324 4.446 4.120 0.003 0.000 0.294 184 V C -0.002 176.091 176.094 -0.002 0.000 1.022 184 V CA -0.820 61.477 62.300 -0.006 0.000 0.850 184 V CB 1.689 33.507 31.823 -0.009 0.000 0.992 184 V HN 0.423 nan 8.190 nan 0.000 0.426 185 I N 4.594 125.164 120.570 -0.001 0.000 2.315 185 I HA 0.522 4.694 4.170 0.003 0.000 0.291 185 I C 0.910 177.028 176.117 0.001 0.000 1.006 185 I CA 0.275 61.577 61.300 0.003 0.000 1.265 185 I CB 1.013 39.017 38.000 0.005 0.000 1.387 185 I HN 0.684 nan 8.210 nan 0.000 0.475 186 G N 5.642 114.444 108.800 0.003 0.000 2.613 186 G HA2 0.411 4.373 3.960 0.003 0.000 0.303 186 G HA3 0.411 4.373 3.960 0.003 0.000 0.303 186 G C 0.855 175.756 174.900 0.002 0.000 1.312 186 G CA -0.544 44.556 45.100 0.001 0.000 1.036 186 G HN 0.567 nan 8.290 nan 0.000 0.513 187 R N -0.420 120.081 120.500 0.001 0.000 2.127 187 R HA -0.162 4.180 4.340 0.003 0.000 0.238 187 R C 2.380 178.683 176.300 0.004 0.000 1.134 187 R CA 1.756 57.857 56.100 0.001 0.000 0.975 187 R CB -0.378 29.922 30.300 0.001 0.000 0.865 187 R HN 0.807 nan 8.270 nan 0.000 0.447 188 N N 0.337 119.042 118.700 0.009 0.000 2.272 188 N HA -0.182 4.560 4.740 0.003 0.000 0.185 188 N C 1.528 177.045 175.510 0.012 0.000 1.014 188 N CA 1.162 54.219 53.050 0.012 0.000 0.870 188 N CB -0.132 38.366 38.487 0.019 0.000 0.975 188 N HN 0.212 nan 8.380 nan 0.000 0.433 189 L N -0.477 120.752 121.223 0.011 0.000 2.388 189 L HA 0.205 4.547 4.340 0.003 0.000 0.209 189 L C 2.157 179.029 176.870 0.004 0.000 1.061 189 L CA 0.014 54.860 54.840 0.011 0.000 0.834 189 L CB -0.207 41.861 42.059 0.014 0.000 1.029 189 L HN 0.152 nan 8.230 nan 0.000 0.473 190 L N 0.436 121.659 121.223 -0.001 0.000 2.079 190 L HA -0.213 4.130 4.340 0.003 0.000 0.210 190 L C 2.804 179.664 176.870 -0.016 0.000 1.081 190 L CA 2.059 56.894 54.840 -0.009 0.000 0.752 190 L CB -0.983 41.071 42.059 -0.008 0.000 0.896 190 L HN 0.464 nan 8.230 nan 0.000 0.433 191 T N -3.547 111.001 114.554 -0.010 0.000 2.881 191 T HA -0.244 4.108 4.350 0.003 0.000 0.270 191 T C 1.703 176.394 174.700 -0.015 0.000 1.068 191 T CA 1.085 63.178 62.100 -0.012 0.000 1.131 191 T CB -0.266 68.599 68.868 -0.005 0.000 0.871 191 T HN 0.407 nan 8.240 nan 0.000 0.479 192 Q N 0.747 120.542 119.800 -0.009 0.000 2.369 192 Q HA 0.179 4.521 4.340 0.003 0.000 0.206 192 Q C 2.088 178.076 176.000 -0.021 0.000 0.963 192 Q CA 0.961 56.760 55.803 -0.007 0.000 0.894 192 Q CB -0.327 28.415 28.738 0.007 0.000 0.965 192 Q HN 0.854 nan 8.270 nan 0.000 0.475 193 I N -4.769 115.774 120.570 -0.045 0.000 3.928 193 I HA 0.409 4.581 4.170 0.003 0.000 0.335 193 I C 0.834 176.873 176.117 -0.132 0.000 1.325 193 I CA 0.266 61.500 61.300 -0.109 0.000 1.107 193 I CB 0.094 38.008 38.000 -0.145 0.000 1.014 193 I HN 0.077 nan 8.210 nan 0.000 0.400 194 G N 1.729 110.484 108.800 -0.074 0.000 2.176 194 G HA2 -0.322 3.640 3.960 0.003 0.000 0.252 194 G HA3 -0.322 3.640 3.960 0.003 0.000 0.252 194 G C 0.321 175.182 174.900 -0.064 0.000 1.024 194 G CA 0.160 45.222 45.100 -0.063 0.000 0.755 194 G HN 0.618 nan 8.290 nan 0.000 0.507 195 C N 1.837 121.101 119.300 -0.060 0.000 2.642 195 C HA 0.669 5.131 4.460 0.003 0.000 0.420 195 C C 1.264 176.237 174.990 -0.028 0.000 1.349 195 C CA 0.970 59.959 59.018 -0.047 0.000 1.821 195 C CB -0.652 27.065 27.740 -0.037 0.000 2.637 195 C HN 1.211 nan 8.230 nan 0.000 0.605 196 T N 4.867 119.408 114.554 -0.022 0.000 2.896 196 T HA 0.593 4.945 4.350 0.003 0.000 0.297 196 T C -0.931 173.773 174.700 0.007 0.000 1.108 196 T CA -0.835 61.259 62.100 -0.010 0.000 1.004 196 T CB 0.967 69.823 68.868 -0.021 0.000 1.159 196 T HN 0.615 nan 8.240 nan 0.000 0.499 197 L N 2.117 123.357 121.223 0.029 0.000 2.295 197 L HA 0.612 4.954 4.340 0.003 0.000 0.285 197 L C -0.582 176.337 176.870 0.082 0.000 1.035 197 L CA -0.842 54.046 54.840 0.080 0.000 0.806 197 L CB 1.233 43.369 42.059 0.129 0.000 1.214 197 L HN 0.715 nan 8.230 nan 0.000 0.426 198 N N 3.241 122.011 118.700 0.118 0.000 2.249 198 N HA 0.782 5.524 4.740 0.003 0.000 0.296 198 N C -1.138 174.482 175.510 0.184 0.000 1.051 198 N CA -0.437 52.634 53.050 0.034 0.000 0.815 198 N CB 2.130 40.616 38.487 -0.002 0.000 1.487 198 N HN 0.415 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.937 119.950 -0.022 0.000 2.286 199 F HA 0.000 4.529 4.527 0.003 0.000 0.279 199 F CA 0.000 57.987 58.000 -0.021 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