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 1ec1_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG 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 0.000 177.314 177.300 0.024 0.000 1.155 101 P CA 0.000 63.123 63.100 0.038 0.000 0.800 101 P CB 0.000 31.725 31.700 0.042 0.000 0.726 102 Q N 0.813 120.631 119.800 0.029 0.000 2.348 102 Q HA 0.639 4.989 4.340 0.016 0.000 0.265 102 Q C -1.081 174.940 176.000 0.036 0.000 0.998 102 Q CA -0.630 55.191 55.803 0.029 0.000 0.831 102 Q CB 0.908 29.668 28.738 0.036 0.000 1.251 102 Q HN 0.368 nan 8.270 nan 0.000 0.456 103 I N 3.896 124.482 120.570 0.028 0.000 2.354 103 I HA 0.278 4.458 4.170 0.016 0.000 0.292 103 I C 0.543 176.680 176.117 0.032 0.000 0.989 103 I CA -0.733 60.586 61.300 0.032 0.000 1.188 103 I CB 1.760 39.769 38.000 0.015 0.000 1.342 103 I HN 0.665 nan 8.210 nan 0.000 0.457 104 T N 3.629 118.224 114.554 0.067 0.000 2.816 104 T HA 0.485 4.845 4.350 0.016 0.000 0.282 104 T C 0.421 175.104 174.700 -0.029 0.000 0.993 104 T CA -0.638 61.499 62.100 0.061 0.000 0.994 104 T CB 1.354 70.386 68.868 0.274 0.000 1.025 104 T HN 0.485 nan 8.240 nan 0.000 0.529 105 L N -0.112 120.967 121.223 -0.240 0.000 2.965 105 L HA 0.329 4.678 4.340 0.016 0.000 0.254 105 L C 0.899 177.594 176.870 -0.292 0.000 1.220 105 L CA -0.585 54.108 54.840 -0.246 0.000 1.023 105 L CB -0.261 41.639 42.059 -0.264 0.000 1.355 105 L HN 0.761 nan 8.230 nan 0.000 0.545 106 W N 0.709 122.005 121.300 -0.007 0.000 2.465 106 W HA -0.017 4.653 4.660 0.016 0.000 0.268 106 W C 0.965 177.479 176.519 -0.008 0.000 1.242 106 W CA 0.226 57.566 57.345 -0.008 0.000 1.248 106 W CB -0.062 29.395 29.460 -0.006 0.000 1.118 106 W HN 0.227 nan 8.180 nan 0.000 0.587 107 Q N -0.735 119.154 119.800 0.149 0.000 2.484 107 Q HA 0.406 4.756 4.340 0.016 0.000 0.285 107 Q C -0.292 175.727 176.000 0.032 0.000 1.097 107 Q CA -1.258 54.597 55.803 0.087 0.000 0.802 107 Q CB 1.744 30.537 28.738 0.092 0.000 1.444 107 Q HN -0.159 nan 8.270 nan 0.000 0.429 108 R N 2.119 122.629 120.500 0.018 0.000 2.538 108 R HA 0.057 4.407 4.340 0.016 0.000 0.282 108 R C -1.920 174.381 176.300 0.002 0.000 1.009 108 R CA -0.883 55.217 56.100 -0.000 0.000 1.063 108 R CB -0.050 30.249 30.300 -0.001 0.000 0.945 108 R HN 0.317 nan 8.270 nan 0.000 0.414 109 P HA 0.035 nan 4.420 nan 0.000 0.237 109 P C -0.636 176.662 177.300 -0.004 0.000 1.788 109 P CA 0.277 63.374 63.100 -0.005 0.000 1.061 109 P CB 0.070 31.760 31.700 -0.017 0.000 1.967 110 L N 2.621 123.846 121.223 0.003 0.000 2.350 110 L HA 0.462 4.812 4.340 0.016 0.000 0.275 110 L C 0.886 177.759 176.870 0.005 0.000 1.099 110 L CA -0.722 54.119 54.840 0.002 0.000 0.808 110 L CB 1.455 43.517 42.059 0.004 0.000 1.149 110 L HN 0.100 nan 8.230 nan 0.000 0.442 111 V N -0.792 119.124 119.914 0.004 0.000 3.130 111 V HA 0.569 4.698 4.120 0.016 0.000 0.310 111 V C -0.207 175.892 176.094 0.008 0.000 1.158 111 V CA -0.680 61.625 62.300 0.008 0.000 1.029 111 V CB 1.877 33.704 31.823 0.007 0.000 1.057 111 V HN 0.638 nan 8.190 nan 0.000 0.436 112 T N 4.162 118.724 114.554 0.013 0.000 2.806 112 T HA 0.695 5.055 4.350 0.016 0.000 0.290 112 T C -0.015 174.693 174.700 0.013 0.000 0.966 112 T CA 0.043 62.149 62.100 0.010 0.000 1.060 112 T CB 0.493 69.368 68.868 0.011 0.000 0.927 112 T HN 0.897 nan 8.240 nan 0.000 0.485 113 I N -0.041 120.533 120.570 0.007 0.000 2.797 113 I HA 0.756 4.936 4.170 0.016 0.000 0.307 113 I C -0.547 175.572 176.117 0.003 0.000 1.033 113 I CA -1.257 60.048 61.300 0.008 0.000 1.071 113 I CB 2.108 40.109 38.000 0.002 0.000 1.255 113 I HN 0.348 nan 8.210 nan 0.000 0.445 114 K N 4.975 125.378 120.400 0.005 0.000 2.413 114 K HA 0.696 5.025 4.320 0.016 0.000 0.257 114 K C -1.837 174.759 176.600 -0.006 0.000 0.946 114 K CA -0.648 55.639 56.287 -0.001 0.000 0.823 114 K CB 2.091 34.592 32.500 0.002 0.000 1.109 114 K HN 0.832 nan 8.250 nan 0.000 0.427 115 I N 2.487 123.048 120.570 -0.015 0.000 2.692 115 I HA 0.356 4.535 4.170 0.016 0.000 0.293 115 I C 0.284 176.382 176.117 -0.032 0.000 1.200 115 I CA 0.033 61.319 61.300 -0.024 0.000 1.036 115 I CB 1.890 39.871 38.000 -0.033 0.000 1.258 115 I HN 0.872 nan 8.210 nan 0.000 0.421 116 G N 4.554 113.334 108.800 -0.033 0.000 2.249 116 G HA2 -0.146 3.824 3.960 0.016 0.000 0.273 116 G HA3 -0.146 3.824 3.960 0.016 0.000 0.273 116 G C 1.051 175.936 174.900 -0.025 0.000 1.036 116 G CA 0.557 45.636 45.100 -0.035 0.000 0.824 116 G HN 2.112 nan 8.290 nan 0.000 0.504 117 G N -2.094 106.696 108.800 -0.018 0.000 2.189 117 G HA2 -0.263 3.707 3.960 0.016 0.000 0.267 117 G HA3 -0.263 3.707 3.960 0.016 0.000 0.267 117 G C 0.262 175.155 174.900 -0.013 0.000 0.975 117 G CA 1.343 46.435 45.100 -0.013 0.000 0.644 117 G HN 1.184 nan 8.290 nan 0.000 0.537 118 Q N -0.782 119.008 119.800 -0.017 0.000 2.301 118 Q HA 0.741 5.091 4.340 0.016 0.000 0.267 118 Q C 0.021 176.013 176.000 -0.013 0.000 1.035 118 Q CA -0.894 54.899 55.803 -0.016 0.000 0.856 118 Q CB 1.903 30.629 28.738 -0.021 0.000 1.337 118 Q HN 0.289 nan 8.270 nan 0.000 0.450 119 L N 1.785 123.002 121.223 -0.011 0.000 2.307 119 L HA 0.525 4.875 4.340 0.016 0.000 0.282 119 L C -0.330 176.535 176.870 -0.010 0.000 1.051 119 L CA -0.281 54.555 54.840 -0.007 0.000 0.804 119 L CB 0.835 42.891 42.059 -0.004 0.000 1.197 119 L HN 0.452 nan 8.230 nan 0.000 0.431 120 K N 2.191 122.585 120.400 -0.009 0.000 2.512 120 K HA 0.464 4.793 4.320 0.016 0.000 0.263 120 K C -1.290 175.306 176.600 -0.007 0.000 0.966 120 K CA -0.917 55.364 56.287 -0.011 0.000 0.851 120 K CB 2.624 35.114 32.500 -0.017 0.000 1.395 120 K HN 0.443 nan 8.250 nan 0.000 0.440 121 E N 0.728 120.924 120.200 -0.007 0.000 2.216 121 E HA 0.574 4.933 4.350 0.016 0.000 0.279 121 E C -1.104 175.492 176.600 -0.007 0.000 0.997 121 E CA -0.691 55.706 56.400 -0.004 0.000 0.817 121 E CB 1.851 31.549 29.700 -0.003 0.000 1.096 121 E HN 0.571 nan 8.360 nan 0.000 0.393 122 A N 2.603 125.419 122.820 -0.006 0.000 2.556 122 A HA 0.548 4.878 4.320 0.016 0.000 0.294 122 A C -1.644 175.934 177.584 -0.009 0.000 1.091 122 A CA -0.706 51.326 52.037 -0.009 0.000 0.704 122 A CB 1.235 20.230 19.000 -0.009 0.000 1.300 122 A HN 0.454 nan 8.150 nan 0.000 0.406 123 L N 1.156 122.372 121.223 -0.012 0.000 2.275 123 L HA 0.521 4.871 4.340 0.016 0.000 0.288 123 L C -0.676 176.184 176.870 -0.016 0.000 1.046 123 L CA -0.296 54.535 54.840 -0.014 0.000 0.805 123 L CB 0.905 42.954 42.059 -0.016 0.000 1.193 123 L HN 0.595 nan 8.230 nan 0.000 0.426 124 L N 5.019 126.231 121.223 -0.018 0.000 2.407 124 L HA 0.240 4.589 4.340 0.016 0.000 0.282 124 L C -0.369 176.487 176.870 -0.024 0.000 1.110 124 L CA -0.007 54.819 54.840 -0.022 0.000 0.863 124 L CB 0.189 42.232 42.059 -0.026 0.000 1.207 124 L HN 0.563 nan 8.230 nan 0.000 0.454 125 D N 2.157 122.544 120.400 -0.022 0.000 2.464 125 D HA 0.097 4.747 4.640 0.016 0.000 0.243 125 D C 1.241 177.528 176.300 -0.022 0.000 1.104 125 D CA -0.297 53.689 54.000 -0.024 0.000 0.883 125 D CB 1.483 42.269 40.800 -0.023 0.000 1.050 125 D HN 0.567 nan 8.370 nan 0.000 0.524 126 T N -0.326 114.214 114.554 -0.022 0.000 3.072 126 T HA 0.016 4.376 4.350 0.016 0.000 0.266 126 T C 1.649 176.339 174.700 -0.018 0.000 1.127 126 T CA 0.590 62.679 62.100 -0.017 0.000 1.107 126 T CB 0.117 68.977 68.868 -0.013 0.000 0.910 126 T HN 0.285 nan 8.240 nan 0.000 0.513 127 G N 0.555 109.340 108.800 -0.024 0.000 2.985 127 G HA2 0.508 4.478 3.960 0.016 0.000 0.209 127 G HA3 0.508 4.478 3.960 0.016 0.000 0.209 127 G C 0.383 175.267 174.900 -0.026 0.000 1.165 127 G CA 0.012 45.096 45.100 -0.026 0.000 0.776 127 G HN 0.809 nan 8.290 nan 0.000 0.541 128 A N 0.309 123.116 122.820 -0.022 0.000 2.287 128 A HA 0.552 4.881 4.320 0.016 0.000 0.317 128 A C 0.572 178.149 177.584 -0.012 0.000 1.220 128 A CA -0.512 51.513 52.037 -0.020 0.000 0.835 128 A CB 1.015 20.003 19.000 -0.020 0.000 1.180 128 A HN 0.023 nan 8.150 nan 0.000 0.500 129 D N 0.902 121.297 120.400 -0.008 0.000 2.144 129 D HA -0.045 4.605 4.640 0.016 0.000 0.200 129 D C -0.005 176.298 176.300 0.006 0.000 0.978 129 D CA 1.549 55.550 54.000 0.001 0.000 0.833 129 D CB 0.251 41.055 40.800 0.007 0.000 0.961 129 D HN 0.623 nan 8.370 nan 0.000 0.470 130 D N -0.547 119.857 120.400 0.006 0.000 2.392 130 D HA 0.260 4.910 4.640 0.016 0.000 0.246 130 D C -0.307 175.998 176.300 0.009 0.000 1.013 130 D CA -0.317 53.691 54.000 0.014 0.000 0.993 130 D CB 1.380 42.194 40.800 0.024 0.000 1.219 130 D HN -0.272 nan 8.370 nan 0.000 0.538 131 T N 0.562 115.126 114.554 0.016 0.000 2.744 131 T HA 0.439 4.799 4.350 0.016 0.000 0.291 131 T C -0.167 174.543 174.700 0.016 0.000 0.957 131 T CA -0.477 61.630 62.100 0.012 0.000 1.002 131 T CB 0.745 69.621 68.868 0.014 0.000 0.919 131 T HN 0.033 nan 8.240 nan 0.000 0.468 132 V N 5.622 125.540 119.914 0.005 0.000 2.487 132 V HA 0.520 4.649 4.120 0.016 0.000 0.298 132 V C -0.293 175.797 176.094 -0.006 0.000 1.028 132 V CA -0.890 61.413 62.300 0.005 0.000 0.860 132 V CB 1.492 33.315 31.823 -0.001 0.000 0.991 132 V HN 0.727 nan 8.190 nan 0.000 0.427 133 L N 2.933 124.150 121.223 -0.010 0.000 2.330 133 L HA 0.597 4.947 4.340 0.016 0.000 0.271 133 L C 0.424 177.274 176.870 -0.032 0.000 1.013 133 L CA -0.792 54.033 54.840 -0.025 0.000 0.816 133 L CB 2.017 44.053 42.059 -0.038 0.000 1.287 133 L HN 0.599 nan 8.230 nan 0.000 0.435 134 E N 0.592 120.772 120.200 -0.034 0.000 2.422 134 E HA -0.026 4.333 4.350 0.016 0.000 0.260 134 E C -0.404 176.166 176.600 -0.050 0.000 1.108 134 E CA -0.286 56.092 56.400 -0.037 0.000 0.943 134 E CB 0.457 30.138 29.700 -0.032 0.000 0.961 134 E HN 0.331 nan 8.360 nan 0.000 0.443 135 E N 2.399 122.568 120.200 -0.051 0.000 2.820 135 E HA -0.089 4.271 4.350 0.016 0.000 0.251 135 E C -0.627 175.930 176.600 -0.072 0.000 0.944 135 E CA 0.946 57.307 56.400 -0.065 0.000 0.955 135 E CB -0.054 29.613 29.700 -0.055 0.000 0.904 135 E HN 0.441 nan 8.360 nan 0.000 0.513 136 M N 1.288 120.830 119.600 -0.097 0.000 2.880 136 M HA 0.408 4.898 4.480 0.016 0.000 0.269 136 M C -1.002 175.213 176.300 -0.142 0.000 1.248 136 M CA -0.983 54.254 55.300 -0.105 0.000 0.821 136 M CB 1.602 34.138 32.600 -0.107 0.000 1.650 136 M HN 0.198 nan 8.290 nan 0.000 0.479 137 S N 1.098 116.722 115.700 -0.127 0.000 2.457 137 S HA 0.784 5.264 4.470 0.016 0.000 0.289 137 S C -1.058 173.420 174.600 -0.204 0.000 1.163 137 S CA -0.612 57.508 58.200 -0.133 0.000 1.078 137 S CB 0.247 63.406 63.200 -0.068 0.000 0.987 137 S HN 0.599 nan 8.310 nan 0.000 0.482 138 L N 5.334 126.368 121.223 -0.314 0.000 2.350 138 L HA 0.654 5.004 4.340 0.016 0.000 0.260 138 L C -2.027 174.763 176.870 -0.132 0.000 1.015 138 L CA -2.126 52.479 54.840 -0.391 0.000 0.821 138 L CB 2.401 43.881 42.059 -0.965 0.000 1.370 138 L HN 0.551 nan 8.230 nan 0.000 0.416 139 P HA 0.464 nan 4.420 nan 0.000 0.278 139 P C -0.097 177.352 177.300 0.249 0.000 1.258 139 P CA 0.141 63.308 63.100 0.111 0.000 0.811 139 P CB 1.506 33.244 31.700 0.063 0.000 1.063 140 G N 0.823 109.747 108.800 0.208 0.000 2.725 140 G HA2 -0.158 3.811 3.960 0.016 0.000 0.220 140 G HA3 -0.158 3.811 3.960 0.016 0.000 0.220 140 G C -0.713 174.321 174.900 0.225 0.000 1.357 140 G CA -0.711 44.505 45.100 0.194 0.000 0.866 140 G HN 0.757 nan 8.290 nan 0.000 0.548 141 R N -0.274 120.291 120.500 0.109 0.000 2.528 141 R HA 0.600 4.949 4.340 0.016 0.000 0.271 141 R C 0.417 176.679 176.300 -0.064 0.000 1.056 141 R CA -0.056 56.051 56.100 0.012 0.000 1.117 141 R CB 0.893 31.141 30.300 -0.087 0.000 1.085 141 R HN 0.718 nan 8.270 nan 0.000 0.530 142 W N 0.559 121.657 121.300 -0.337 0.000 2.799 142 W HA 0.586 5.250 4.660 0.007 0.000 0.349 142 W C -1.146 175.208 176.519 -0.275 0.000 1.100 142 W CA -1.069 55.944 57.345 -0.553 0.000 1.174 142 W CB 0.582 29.473 29.460 -0.949 0.000 1.427 142 W HN 0.302 nan 8.180 nan 0.000 0.547 143 K N 2.059 122.436 120.400 -0.038 0.000 2.267 143 K HA 0.477 4.807 4.320 0.016 0.000 0.246 143 K C -2.394 174.292 176.600 0.143 0.000 0.954 143 K CA -1.717 54.513 56.287 -0.095 0.000 0.824 143 K CB 2.639 35.104 32.500 -0.059 0.000 1.167 143 K HN 0.099 nan 8.250 nan 0.000 0.431 144 P HA 0.202 nan 4.420 nan 0.000 0.277 144 P C -1.415 175.966 177.300 0.135 0.000 1.240 144 P CA -0.366 62.864 63.100 0.216 0.000 0.798 144 P CB 1.117 32.893 31.700 0.127 0.000 0.979 145 K N 1.714 122.200 120.400 0.143 0.000 2.557 145 K HA 0.434 4.764 4.320 0.016 0.000 0.257 145 K C -1.116 175.553 176.600 0.115 0.000 0.933 145 K CA -0.637 55.714 56.287 0.107 0.000 0.820 145 K CB 1.406 33.965 32.500 0.098 0.000 1.330 145 K HN 0.315 nan 8.250 nan 0.000 0.432 146 M N 5.738 125.410 119.600 0.120 0.000 2.205 146 M HA 0.431 4.921 4.480 0.016 0.000 0.344 146 M C -0.259 176.186 176.300 0.243 0.000 1.085 146 M CA -0.699 54.707 55.300 0.176 0.000 1.001 146 M CB 0.625 33.304 32.600 0.132 0.000 1.626 146 M HN 0.585 nan 8.290 nan 0.000 0.442 147 I N -0.265 120.448 120.570 0.238 0.000 2.608 147 I HA 0.926 5.105 4.170 0.016 0.000 0.295 147 I C 0.054 176.136 176.117 -0.058 0.000 1.049 147 I CA -0.880 60.499 61.300 0.132 0.000 1.063 147 I CB 2.213 40.238 38.000 0.042 0.000 1.248 147 I HN 0.630 nan 8.210 nan 0.000 0.424 148 G N 2.790 111.354 108.800 -0.392 0.000 2.371 148 G HA2 0.689 4.659 3.960 0.016 0.000 0.326 148 G HA3 0.689 4.659 3.960 0.016 0.000 0.326 148 G C -0.402 174.185 174.900 -0.521 0.000 1.127 148 G CA -0.552 43.875 45.100 -1.123 0.000 0.885 148 G HN 1.053 nan 8.290 nan 0.000 0.477 149 G N 0.099 108.628 108.800 -0.451 0.000 3.175 149 G HA2 0.431 4.401 3.960 0.016 0.000 0.255 149 G HA3 0.431 4.401 3.960 0.016 0.000 0.255 149 G C 0.805 175.582 174.900 -0.205 0.000 1.352 149 G CA -0.638 44.319 45.100 -0.237 0.000 1.037 149 G HN 0.636 nan 8.290 nan 0.000 0.556 150 I N -0.198 120.297 120.570 -0.124 0.000 2.493 150 I HA 0.037 4.217 4.170 0.016 0.000 0.254 150 I C 2.111 178.184 176.117 -0.074 0.000 1.160 150 I CA 1.536 62.783 61.300 -0.089 0.000 1.445 150 I CB 0.107 38.071 38.000 -0.060 0.000 1.086 150 I HN 0.492 nan 8.210 nan 0.000 0.433 151 G N 0.039 108.795 108.800 -0.074 0.000 3.088 151 G HA2 0.475 4.444 3.960 0.016 0.000 0.217 151 G HA3 0.475 4.444 3.960 0.016 0.000 0.217 151 G C 0.532 175.412 174.900 -0.033 0.000 1.159 151 G CA 0.470 45.544 45.100 -0.043 0.000 0.760 151 G HN 0.665 nan 8.290 nan 0.000 0.550 152 G N -0.879 107.869 108.800 -0.086 0.000 2.293 152 G HA2 0.201 4.171 3.960 0.016 0.000 0.282 152 G HA3 0.201 4.171 3.960 0.016 0.000 0.282 152 G C -1.211 173.587 174.900 -0.170 0.000 1.299 152 G CA -1.114 43.970 45.100 -0.026 0.000 1.018 152 G HN 0.127 nan 8.290 nan 0.000 0.478 153 F N 0.640 120.593 119.950 0.005 0.000 2.483 153 F HA 0.839 5.374 4.527 0.013 0.000 0.329 153 F C 1.005 176.810 175.800 0.008 0.000 1.064 153 F CA -0.462 57.543 58.000 0.008 0.000 0.986 153 F CB 1.820 40.826 39.000 0.010 0.000 1.218 153 F HN 0.625 nan 8.300 nan 0.000 0.484 154 I N -1.210 119.464 120.570 0.174 0.000 2.769 154 I HA 0.561 4.741 4.170 0.016 0.000 0.298 154 I C -1.472 174.712 176.117 0.111 0.000 1.128 154 I CA -1.193 60.170 61.300 0.105 0.000 1.031 154 I CB 2.388 40.414 38.000 0.043 0.000 1.235 154 I HN 0.411 nan 8.210 nan 0.000 0.423 155 K N 4.368 124.819 120.400 0.085 0.000 2.205 155 K HA 0.634 4.963 4.320 0.016 0.000 0.279 155 K C -0.482 176.150 176.600 0.052 0.000 1.027 155 K CA -0.659 55.678 56.287 0.083 0.000 0.932 155 K CB 1.921 34.468 32.500 0.079 0.000 1.032 155 K HN 0.588 nan 8.250 nan 0.000 0.466 156 V N -0.445 119.507 119.914 0.062 0.000 3.102 156 V HA 0.559 4.689 4.120 0.016 0.000 0.312 156 V C -0.797 175.313 176.094 0.027 0.000 1.135 156 V CA -1.371 60.943 62.300 0.023 0.000 1.022 156 V CB 1.941 33.789 31.823 0.042 0.000 1.056 156 V HN 0.676 nan 8.190 nan 0.000 0.436 157 R N 1.749 122.209 120.500 -0.066 0.000 2.255 157 R HA 0.471 4.821 4.340 0.016 0.000 0.326 157 R C -0.671 175.677 176.300 0.080 0.000 0.986 157 R CA -0.413 55.620 56.100 -0.111 0.000 0.847 157 R CB 1.789 31.692 30.300 -0.661 0.000 1.111 157 R HN 0.895 nan 8.270 nan 0.000 0.452 158 Q N 3.394 123.268 119.800 0.124 0.000 2.303 158 Q HA 0.218 4.568 4.340 0.016 0.000 0.257 158 Q C -1.442 174.551 176.000 -0.011 0.000 0.941 158 Q CA -0.446 55.420 55.803 0.105 0.000 0.931 158 Q CB 0.768 29.564 28.738 0.096 0.000 1.215 158 Q HN 0.489 nan 8.270 nan 0.000 0.437 159 Y N 2.223 122.591 120.300 0.113 0.000 2.364 159 Y HA 0.338 4.896 4.550 0.013 0.000 0.340 159 Y C -0.190 175.752 175.900 0.070 0.000 0.975 159 Y CA -0.799 57.364 58.100 0.105 0.000 1.089 159 Y CB 1.609 40.115 38.460 0.077 0.000 1.192 159 Y HN 0.593 nan 8.280 nan 0.000 0.454 160 D N 1.351 121.862 120.400 0.184 0.000 2.326 160 D HA 0.160 4.810 4.640 0.016 0.000 0.251 160 D C -0.358 176.007 176.300 0.109 0.000 1.023 160 D CA -0.574 53.498 54.000 0.119 0.000 0.966 160 D CB 1.351 42.195 40.800 0.074 0.000 1.156 160 D HN 0.594 nan 8.370 nan 0.000 0.494 161 Q N 0.030 119.876 119.800 0.077 0.000 2.439 161 Q HA -0.178 4.172 4.340 0.016 0.000 0.325 161 Q C -0.941 175.096 176.000 0.062 0.000 1.372 161 Q CA 0.270 56.109 55.803 0.060 0.000 0.909 161 Q CB -0.640 28.129 28.738 0.052 0.000 1.167 161 Q HN 0.292 nan 8.270 nan 0.000 0.418 162 I N 1.577 122.185 120.570 0.063 0.000 2.353 162 I HA 0.203 4.382 4.170 0.016 0.000 0.293 162 I C 0.299 176.433 176.117 0.028 0.000 0.992 162 I CA -0.781 60.546 61.300 0.045 0.000 1.268 162 I CB 1.079 39.104 38.000 0.041 0.000 1.387 162 I HN 0.256 nan 8.210 nan 0.000 0.478 163 L N 8.374 129.607 121.223 0.018 0.000 2.319 163 L HA 0.489 4.839 4.340 0.016 0.000 0.280 163 L C -0.496 176.379 176.870 0.008 0.000 1.099 163 L CA 0.414 55.262 54.840 0.015 0.000 0.828 163 L CB 0.413 42.479 42.059 0.012 0.000 1.150 163 L HN 0.547 nan 8.230 nan 0.000 0.442 164 I N 4.206 124.784 120.570 0.013 0.000 2.607 164 I HA 0.381 4.561 4.170 0.016 0.000 0.290 164 I C -1.209 174.921 176.117 0.022 0.000 1.129 164 I CA -0.502 60.804 61.300 0.011 0.000 1.042 164 I CB 1.797 39.802 38.000 0.008 0.000 1.242 164 I HN 0.734 nan 8.210 nan 0.000 0.421 165 E N 7.614 127.827 120.200 0.021 0.000 2.156 165 E HA 0.522 4.882 4.350 0.016 0.000 0.279 165 E C -1.364 175.262 176.600 0.043 0.000 0.965 165 E CA -0.658 55.764 56.400 0.036 0.000 0.789 165 E CB 1.387 31.102 29.700 0.025 0.000 1.098 165 E HN 0.535 nan 8.360 nan 0.000 0.397 166 I N 4.430 125.043 120.570 0.071 0.000 2.390 166 I HA 0.186 4.366 4.170 0.016 0.000 0.283 166 I C -0.287 175.906 176.117 0.127 0.000 1.016 166 I CA -0.812 60.526 61.300 0.063 0.000 1.151 166 I CB 1.223 39.239 38.000 0.026 0.000 1.293 166 I HN 0.709 nan 8.210 nan 0.000 0.458 167 C N 5.556 124.919 119.300 0.104 0.000 4.056 167 C HA -0.157 4.313 4.460 0.016 0.000 0.302 167 C C 1.687 176.805 174.990 0.214 0.000 1.356 167 C CA 0.763 59.868 59.018 0.144 0.000 2.074 167 C CB -2.446 25.380 27.740 0.142 0.000 1.328 167 C HN 1.303 nan 8.230 nan 0.000 0.684 168 G N -0.785 108.075 108.800 0.100 0.000 2.212 168 G HA2 -0.272 3.698 3.960 0.016 0.000 0.266 168 G HA3 -0.272 3.698 3.960 0.016 0.000 0.266 168 G C -0.287 174.567 174.900 -0.078 0.000 0.978 168 G CA 0.814 45.911 45.100 -0.004 0.000 0.632 168 G HN 0.924 nan 8.290 nan 0.000 0.537 169 H N 0.936 120.007 119.070 0.002 0.000 2.594 169 H HA 0.541 5.107 4.556 0.016 0.000 0.304 169 H C 0.483 175.813 175.328 0.003 0.000 1.068 169 H CA -0.267 55.782 56.048 0.003 0.000 1.308 169 H CB 0.900 30.664 29.762 0.003 0.000 1.409 169 H HN 0.187 nan 8.280 nan 0.000 0.460 170 K N 2.298 122.744 120.400 0.077 0.000 2.322 170 K HA 0.580 4.909 4.320 0.016 0.000 0.283 170 K C -0.398 176.237 176.600 0.059 0.000 1.042 170 K CA -0.362 55.956 56.287 0.052 0.000 0.958 170 K CB 0.890 33.404 32.500 0.024 0.000 0.984 170 K HN 0.679 nan 8.250 nan 0.000 0.473 171 A N 3.939 126.788 122.820 0.047 0.000 2.435 171 A HA 0.705 5.035 4.320 0.016 0.000 0.304 171 A C -0.907 176.695 177.584 0.030 0.000 1.064 171 A CA -0.814 51.247 52.037 0.039 0.000 0.727 171 A CB 0.968 19.990 19.000 0.036 0.000 1.284 171 A HN 0.693 nan 8.150 nan 0.000 0.415 172 I N 1.724 122.312 120.570 0.029 0.000 2.468 172 I HA 0.620 4.800 4.170 0.016 0.000 0.284 172 I C 0.428 176.564 176.117 0.031 0.000 1.038 172 I CA -0.134 61.183 61.300 0.029 0.000 1.083 172 I CB 1.927 39.944 38.000 0.027 0.000 1.223 172 I HN 0.917 nan 8.210 nan 0.000 0.443 173 G N 3.271 112.092 108.800 0.036 0.000 2.634 173 G HA2 0.391 4.361 3.960 0.016 0.000 0.309 173 G HA3 0.391 4.361 3.960 0.016 0.000 0.309 173 G C -1.204 173.729 174.900 0.054 0.000 1.299 173 G CA -0.402 44.722 45.100 0.040 0.000 0.798 173 G HN 0.257 nan 8.290 nan 0.000 0.490 174 T N 0.375 114.962 114.554 0.056 0.000 2.851 174 T HA 0.512 4.872 4.350 0.016 0.000 0.298 174 T C -0.236 174.509 174.700 0.076 0.000 0.977 174 T CA 0.093 62.238 62.100 0.075 0.000 1.126 174 T CB 1.188 70.095 68.868 0.065 0.000 0.916 174 T HN 0.477 nan 8.240 nan 0.000 0.529 175 V N 4.937 124.917 119.914 0.109 0.000 2.656 175 V HA 0.500 4.630 4.120 0.016 0.000 0.307 175 V C -0.351 175.832 176.094 0.147 0.000 1.051 175 V CA -0.924 61.433 62.300 0.096 0.000 0.893 175 V CB 1.863 33.723 31.823 0.062 0.000 0.999 175 V HN 0.703 nan 8.190 nan 0.000 0.426 176 L N 4.400 125.684 121.223 0.102 0.000 2.334 176 L HA 0.755 5.105 4.340 0.016 0.000 0.276 176 L C -0.814 176.101 176.870 0.076 0.000 1.014 176 L CA -0.901 54.006 54.840 0.111 0.000 0.815 176 L CB 2.006 44.108 42.059 0.072 0.000 1.268 176 L HN 0.326 nan 8.230 nan 0.000 0.428 177 V N 1.478 121.442 119.914 0.083 0.000 2.540 177 V HA 0.941 5.071 4.120 0.016 0.000 0.302 177 V C 0.287 176.367 176.094 -0.023 0.000 1.035 177 V CA -0.257 62.050 62.300 0.011 0.000 0.873 177 V CB 1.436 33.254 31.823 -0.008 0.000 0.992 177 V HN 1.003 nan 8.190 nan 0.000 0.428 178 G N 4.409 113.190 108.800 -0.032 0.000 2.489 178 G HA2 0.497 4.467 3.960 0.016 0.000 0.305 178 G HA3 0.497 4.467 3.960 0.016 0.000 0.305 178 G C -3.103 171.779 174.900 -0.029 0.000 1.311 178 G CA -0.639 44.440 45.100 -0.036 0.000 0.813 178 G HN 0.415 nan 8.290 nan 0.000 0.480 179 P HA 0.155 nan 4.420 nan 0.000 0.238 179 P C -0.012 177.278 177.300 -0.016 0.000 1.729 179 P CA 0.568 63.657 63.100 -0.018 0.000 1.055 179 P CB -0.196 31.498 31.700 -0.011 0.000 1.980 180 T N 1.458 116.000 114.554 -0.019 0.000 2.829 180 T HA 0.400 4.760 4.350 0.016 0.000 0.282 180 T C -1.578 173.110 174.700 -0.019 0.000 0.990 180 T CA -2.178 59.910 62.100 -0.020 0.000 1.028 180 T CB 1.113 69.969 68.868 -0.020 0.000 0.951 180 T HN -0.070 nan 8.240 nan 0.000 0.460 181 P HA 0.061 nan 4.420 nan 0.000 0.218 181 P C -0.130 177.160 177.300 -0.017 0.000 1.149 181 P CA 0.598 63.688 63.100 -0.017 0.000 0.817 181 P CB 0.071 31.761 31.700 -0.017 0.000 0.785 182 V N -5.353 114.550 119.914 -0.018 0.000 3.147 182 V HA 0.496 4.626 4.120 0.016 0.000 0.306 182 V C -1.032 175.051 176.094 -0.018 0.000 1.209 182 V CA -1.396 60.893 62.300 -0.017 0.000 1.023 182 V CB 1.928 33.741 31.823 -0.016 0.000 1.059 182 V HN -0.267 nan 8.190 nan 0.000 0.435 183 N N 2.168 120.857 118.700 -0.017 0.000 2.475 183 N HA 0.494 5.244 4.740 0.016 0.000 0.267 183 N C -0.725 174.775 175.510 -0.016 0.000 1.169 183 N CA 0.200 53.240 53.050 -0.017 0.000 0.947 183 N CB 1.165 39.641 38.487 -0.018 0.000 1.061 183 N HN 0.727 nan 8.380 nan 0.000 0.466 184 I N 3.246 123.808 120.570 -0.015 0.000 2.362 184 I HA 0.277 4.457 4.170 0.016 0.000 0.289 184 I C -0.129 175.981 176.117 -0.011 0.000 0.994 184 I CA -0.713 60.578 61.300 -0.014 0.000 1.158 184 I CB 1.485 39.475 38.000 -0.016 0.000 1.315 184 I HN 0.164 nan 8.210 nan 0.000 0.451 185 I N 5.843 126.406 120.570 -0.012 0.000 2.291 185 I HA 0.330 4.510 4.170 0.016 0.000 0.290 185 I C 0.863 176.974 176.117 -0.011 0.000 1.050 185 I CA 0.097 61.391 61.300 -0.010 0.000 1.245 185 I CB 0.602 38.595 38.000 -0.013 0.000 1.405 185 I HN 0.603 nan 8.210 nan 0.000 0.478 186 G N 5.733 114.529 108.800 -0.006 0.000 2.537 186 G HA2 0.362 4.331 3.960 0.016 0.000 0.297 186 G HA3 0.362 4.331 3.960 0.016 0.000 0.297 186 G C 0.924 175.821 174.900 -0.006 0.000 1.310 186 G CA -0.516 44.580 45.100 -0.007 0.000 1.027 186 G HN 0.564 nan 8.290 nan 0.000 0.505 187 R N 0.153 120.650 120.500 -0.005 0.000 2.127 187 R HA -0.147 4.202 4.340 0.016 0.000 0.238 187 R C 2.399 178.699 176.300 0.000 0.000 1.134 187 R CA 1.502 57.600 56.100 -0.004 0.000 0.975 187 R CB -0.203 30.096 30.300 -0.002 0.000 0.865 187 R HN 0.713 nan 8.270 nan 0.000 0.447 188 N N 1.203 119.906 118.700 0.006 0.000 2.205 188 N HA -0.196 4.554 4.740 0.016 0.000 0.186 188 N C 1.551 177.067 175.510 0.009 0.000 1.015 188 N CA 1.481 54.537 53.050 0.010 0.000 0.862 188 N CB -0.255 38.242 38.487 0.017 0.000 0.986 188 N HN 0.308 nan 8.380 nan 0.000 0.429 189 L N -0.256 120.971 121.223 0.005 0.000 2.425 189 L HA 0.216 4.565 4.340 0.016 0.000 0.215 189 L C 2.449 179.314 176.870 -0.009 0.000 1.065 189 L CA 0.019 54.861 54.840 0.003 0.000 0.842 189 L CB -0.170 41.892 42.059 0.005 0.000 1.033 189 L HN -0.010 nan 8.230 nan 0.000 0.474 190 L N 0.342 121.556 121.223 -0.015 0.000 2.079 190 L HA -0.200 4.150 4.340 0.016 0.000 0.210 190 L C 2.802 179.656 176.870 -0.027 0.000 1.081 190 L CA 2.028 56.851 54.840 -0.029 0.000 0.752 190 L CB -0.911 41.133 42.059 -0.026 0.000 0.896 190 L HN 0.449 nan 8.230 nan 0.000 0.433 191 T N -3.786 110.760 114.554 -0.014 0.000 2.915 191 T HA -0.211 4.149 4.350 0.016 0.000 0.269 191 T C 1.747 176.443 174.700 -0.005 0.000 1.071 191 T CA 0.882 62.977 62.100 -0.009 0.000 1.132 191 T CB -0.220 68.647 68.868 -0.002 0.000 0.878 191 T HN 0.372 nan 8.240 nan 0.000 0.479 192 Q N 0.810 120.610 119.800 -0.001 0.000 2.224 192 Q HA 0.112 4.462 4.340 0.016 0.000 0.203 192 Q C 2.160 178.167 176.000 0.012 0.000 0.970 192 Q CA 1.185 56.994 55.803 0.010 0.000 0.865 192 Q CB -0.336 28.412 28.738 0.017 0.000 0.922 192 Q HN 0.859 nan 8.270 nan 0.000 0.445 193 I N -4.248 116.312 120.570 -0.018 0.000 3.861 193 I HA 0.385 4.564 4.170 0.016 0.000 0.329 193 I C 0.765 176.835 176.117 -0.078 0.000 1.321 193 I CA 0.311 61.577 61.300 -0.057 0.000 1.126 193 I CB -0.045 37.849 38.000 -0.177 0.000 1.018 193 I HN 0.089 nan 8.210 nan 0.000 0.407 194 G N 1.666 110.445 108.800 -0.035 0.000 2.249 194 G HA2 -0.329 3.641 3.960 0.016 0.000 0.273 194 G HA3 -0.329 3.641 3.960 0.016 0.000 0.273 194 G C 0.255 175.128 174.900 -0.045 0.000 1.036 194 G CA 0.217 45.300 45.100 -0.027 0.000 0.824 194 G HN 0.641 nan 8.290 nan 0.000 0.504 195 C N 1.764 121.029 119.300 -0.059 0.000 2.585 195 C HA 0.798 5.268 4.460 0.016 0.000 0.406 195 C C 1.140 176.111 174.990 -0.032 0.000 1.312 195 C CA 0.719 59.703 59.018 -0.057 0.000 1.924 195 C CB -0.313 27.388 27.740 -0.065 0.000 2.578 195 C HN 1.136 nan 8.230 nan 0.000 0.580 196 T N 4.695 119.234 114.554 -0.025 0.000 2.896 196 T HA 0.565 4.924 4.350 0.016 0.000 0.297 196 T C -0.867 173.830 174.700 -0.004 0.000 1.108 196 T CA -0.806 61.285 62.100 -0.015 0.000 1.004 196 T CB 0.976 69.832 68.868 -0.020 0.000 1.159 196 T HN 0.631 nan 8.240 nan 0.000 0.499 197 L N 2.445 123.674 121.223 0.011 0.000 2.292 197 L HA 0.543 4.893 4.340 0.016 0.000 0.284 197 L C -0.054 176.841 176.870 0.041 0.000 1.065 197 L CA -0.795 54.073 54.840 0.047 0.000 0.806 197 L CB 0.832 42.942 42.059 0.084 0.000 1.175 197 L HN 0.686 nan 8.230 nan 0.000 0.431 198 N N 4.033 122.776 118.700 0.071 0.000 2.235 198 N HA 0.679 5.428 4.740 0.016 0.000 0.293 198 N C -1.109 174.486 175.510 0.143 0.000 1.083 198 N CA -0.297 52.759 53.050 0.011 0.000 0.801 198 N CB 2.927 41.409 38.487 -0.009 0.000 1.559 198 N HN 0.438 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.941 119.950 -0.015 0.000 2.286 199 F HA 0.000 4.537 4.527 0.016 0.000 0.279 199 F CA 0.000 57.992 58.000 -0.013 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