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 2qd6_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.312 177.300 0.020 0.000 1.155 101 P CA 0.000 63.120 63.100 0.034 0.000 0.800 101 P CB 0.000 31.723 31.700 0.038 0.000 0.726 102 Q N 0.934 120.749 119.800 0.026 0.000 2.368 102 Q HA 0.627 4.964 4.340 -0.004 0.000 0.263 102 Q C -1.095 174.925 176.000 0.033 0.000 1.009 102 Q CA -0.548 55.270 55.803 0.026 0.000 0.818 102 Q CB 0.796 29.553 28.738 0.032 0.000 1.239 102 Q HN 0.365 nan 8.270 nan 0.000 0.464 103 I N 4.205 124.789 120.570 0.024 0.000 2.330 103 I HA 0.261 4.429 4.170 -0.004 0.000 0.289 103 I C 0.583 176.714 176.117 0.023 0.000 1.001 103 I CA -0.669 60.647 61.300 0.027 0.000 1.193 103 I CB 1.633 39.640 38.000 0.013 0.000 1.345 103 I HN 0.669 nan 8.210 nan 0.000 0.461 104 T N 3.654 118.241 114.554 0.055 0.000 2.788 104 T HA 0.458 4.805 4.350 -0.004 0.000 0.280 104 T C 0.447 175.125 174.700 -0.037 0.000 0.984 104 T CA -0.546 61.574 62.100 0.032 0.000 0.972 104 T CB 1.287 70.280 68.868 0.209 0.000 1.039 104 T HN 0.488 nan 8.240 nan 0.000 0.530 105 L N -0.321 120.760 121.223 -0.237 0.000 3.066 105 L HA 0.334 4.672 4.340 -0.004 0.000 0.265 105 L C 0.951 177.665 176.870 -0.261 0.000 1.232 105 L CA -0.559 54.140 54.840 -0.235 0.000 1.031 105 L CB -0.136 41.765 42.059 -0.263 0.000 1.379 105 L HN 0.761 nan 8.230 nan 0.000 0.563 106 W N 1.535 122.832 121.300 -0.006 0.000 2.425 106 W HA -0.066 4.592 4.660 -0.003 0.000 0.277 106 W C 1.299 177.814 176.519 -0.007 0.000 1.231 106 W CA 0.207 57.548 57.345 -0.007 0.000 1.248 106 W CB 0.052 29.509 29.460 -0.005 0.000 1.117 106 W HN 0.104 nan 8.180 nan 0.000 0.568 107 K N -0.248 120.256 120.400 0.172 0.000 2.352 107 K HA 0.538 4.855 4.320 -0.004 0.000 0.240 107 K C -0.113 176.512 176.600 0.041 0.000 1.017 107 K CA -0.987 55.358 56.287 0.096 0.000 0.851 107 K CB 1.067 33.623 32.500 0.093 0.000 1.261 107 K HN -0.289 nan 8.250 nan 0.000 0.451 108 R N 1.394 121.909 120.500 0.025 0.000 2.538 108 R HA 0.059 4.397 4.340 -0.004 0.000 0.282 108 R C -1.869 174.436 176.300 0.007 0.000 1.009 108 R CA -1.197 54.906 56.100 0.006 0.000 1.063 108 R CB 0.143 30.445 30.300 0.003 0.000 0.945 108 R HN 0.531 nan 8.270 nan 0.000 0.414 109 P HA 0.071 nan 4.420 nan 0.000 0.237 109 P C -0.710 176.590 177.300 -0.000 0.000 1.788 109 P CA 0.211 63.310 63.100 -0.001 0.000 1.061 109 P CB 0.078 31.770 31.700 -0.013 0.000 1.967 110 L N 2.997 124.224 121.223 0.006 0.000 2.312 110 L HA 0.498 4.836 4.340 -0.004 0.000 0.281 110 L C 0.881 177.756 176.870 0.009 0.000 1.070 110 L CA -0.803 54.041 54.840 0.006 0.000 0.805 110 L CB 1.632 43.696 42.059 0.007 0.000 1.174 110 L HN 0.110 nan 8.230 nan 0.000 0.434 111 V N -0.738 119.181 119.914 0.008 0.000 3.141 111 V HA 0.603 4.720 4.120 -0.004 0.000 0.312 111 V C -0.137 175.964 176.094 0.012 0.000 1.157 111 V CA -0.667 61.641 62.300 0.014 0.000 1.041 111 V CB 1.931 33.764 31.823 0.016 0.000 1.071 111 V HN 0.632 nan 8.190 nan 0.000 0.441 112 T N 3.970 118.533 114.554 0.016 0.000 2.817 112 T HA 0.665 5.012 4.350 -0.004 0.000 0.293 112 T C 0.012 174.721 174.700 0.015 0.000 0.964 112 T CA 0.120 62.228 62.100 0.013 0.000 1.085 112 T CB 0.457 69.332 68.868 0.012 0.000 0.921 112 T HN 0.929 nan 8.240 nan 0.000 0.502 113 I N -0.144 120.431 120.570 0.009 0.000 2.797 113 I HA 0.766 4.934 4.170 -0.004 0.000 0.307 113 I C -0.574 175.544 176.117 0.003 0.000 1.033 113 I CA -1.168 60.137 61.300 0.009 0.000 1.071 113 I CB 2.071 40.074 38.000 0.004 0.000 1.255 113 I HN 0.341 nan 8.210 nan 0.000 0.445 114 K N 5.128 125.529 120.400 0.002 0.000 2.507 114 K HA 0.657 4.974 4.320 -0.004 0.000 0.252 114 K C -1.951 174.644 176.600 -0.009 0.000 0.943 114 K CA -0.672 55.613 56.287 -0.004 0.000 0.808 114 K CB 2.300 34.798 32.500 -0.002 0.000 1.142 114 K HN 0.840 nan 8.250 nan 0.000 0.426 115 I N 2.345 122.904 120.570 -0.018 0.000 2.607 115 I HA 0.334 4.502 4.170 -0.004 0.000 0.290 115 I C 0.360 176.456 176.117 -0.035 0.000 1.129 115 I CA 0.094 61.378 61.300 -0.027 0.000 1.042 115 I CB 1.830 39.810 38.000 -0.034 0.000 1.242 115 I HN 0.881 nan 8.210 nan 0.000 0.421 116 G N 4.595 113.373 108.800 -0.037 0.000 2.225 116 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.267 116 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.267 116 G C 1.046 175.930 174.900 -0.027 0.000 1.024 116 G CA 0.503 45.580 45.100 -0.038 0.000 0.784 116 G HN 2.072 nan 8.290 nan 0.000 0.507 117 G N -1.981 106.808 108.800 -0.020 0.000 2.168 117 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.263 117 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.263 117 G C 0.254 175.145 174.900 -0.015 0.000 0.977 117 G CA 1.238 46.329 45.100 -0.015 0.000 0.659 117 G HN 1.217 nan 8.290 nan 0.000 0.533 118 Q N -0.426 119.363 119.800 -0.018 0.000 2.282 118 Q HA 0.676 5.014 4.340 -0.004 0.000 0.260 118 Q C 0.283 176.274 176.000 -0.014 0.000 0.964 118 Q CA -0.768 55.024 55.803 -0.017 0.000 0.880 118 Q CB 1.813 30.538 28.738 -0.023 0.000 1.286 118 Q HN 0.348 nan 8.270 nan 0.000 0.445 119 L N 2.483 123.699 121.223 -0.011 0.000 2.349 119 L HA 0.435 4.773 4.340 -0.004 0.000 0.275 119 L C -0.038 176.827 176.870 -0.009 0.000 1.115 119 L CA -0.044 54.792 54.840 -0.008 0.000 0.820 119 L CB 0.448 42.505 42.059 -0.005 0.000 1.135 119 L HN 0.474 nan 8.230 nan 0.000 0.445 120 K N 2.024 122.419 120.400 -0.008 0.000 2.480 120 K HA 0.485 4.802 4.320 -0.004 0.000 0.258 120 K C -1.237 175.360 176.600 -0.005 0.000 0.990 120 K CA -0.941 55.340 56.287 -0.009 0.000 0.857 120 K CB 2.349 34.841 32.500 -0.014 0.000 1.384 120 K HN 0.445 nan 8.250 nan 0.000 0.446 121 E N 0.645 120.842 120.200 -0.005 0.000 2.216 121 E HA 0.569 4.917 4.350 -0.004 0.000 0.279 121 E C -1.090 175.507 176.600 -0.004 0.000 0.997 121 E CA -0.754 55.644 56.400 -0.002 0.000 0.817 121 E CB 1.810 31.510 29.700 -0.001 0.000 1.096 121 E HN 0.558 nan 8.360 nan 0.000 0.393 122 A N 2.558 125.377 122.820 -0.002 0.000 2.556 122 A HA 0.512 4.829 4.320 -0.004 0.000 0.294 122 A C -1.648 175.933 177.584 -0.004 0.000 1.091 122 A CA -0.737 51.297 52.037 -0.005 0.000 0.704 122 A CB 1.246 20.243 19.000 -0.005 0.000 1.300 122 A HN 0.467 nan 8.150 nan 0.000 0.406 123 L N 1.556 122.774 121.223 -0.008 0.000 2.275 123 L HA 0.536 4.873 4.340 -0.004 0.000 0.288 123 L C -0.666 176.197 176.870 -0.012 0.000 1.046 123 L CA -0.250 54.584 54.840 -0.010 0.000 0.805 123 L CB 0.653 42.704 42.059 -0.013 0.000 1.193 123 L HN 0.583 nan 8.230 nan 0.000 0.426 124 L N 5.052 126.267 121.223 -0.013 0.000 2.385 124 L HA 0.252 4.589 4.340 -0.004 0.000 0.281 124 L C -0.405 176.453 176.870 -0.021 0.000 1.106 124 L CA 0.041 54.870 54.840 -0.017 0.000 0.856 124 L CB 0.238 42.285 42.059 -0.020 0.000 1.186 124 L HN 0.591 nan 8.230 nan 0.000 0.453 125 D N 1.920 122.308 120.400 -0.021 0.000 2.420 125 D HA 0.104 4.742 4.640 -0.004 0.000 0.255 125 D C 1.147 177.434 176.300 -0.022 0.000 1.185 125 D CA -0.388 53.598 54.000 -0.023 0.000 0.904 125 D CB 1.418 42.205 40.800 -0.023 0.000 1.102 125 D HN 0.576 nan 8.370 nan 0.000 0.534 126 T N -0.343 114.197 114.554 -0.023 0.000 3.007 126 T HA 0.016 4.364 4.350 -0.004 0.000 0.270 126 T C 1.706 176.394 174.700 -0.019 0.000 1.107 126 T CA 0.703 62.791 62.100 -0.019 0.000 1.118 126 T CB 0.061 68.919 68.868 -0.016 0.000 0.889 126 T HN 0.292 nan 8.240 nan 0.000 0.506 127 G N 0.645 109.430 108.800 -0.026 0.000 2.920 127 G HA2 0.482 4.439 3.960 -0.004 0.000 0.208 127 G HA3 0.482 4.439 3.960 -0.004 0.000 0.208 127 G C 0.444 175.328 174.900 -0.027 0.000 1.159 127 G CA 0.025 45.108 45.100 -0.028 0.000 0.784 127 G HN 0.815 nan 8.290 nan 0.000 0.535 128 A N 0.455 123.261 122.820 -0.023 0.000 2.260 128 A HA 0.529 4.847 4.320 -0.004 0.000 0.314 128 A C 0.686 178.263 177.584 -0.012 0.000 1.257 128 A CA -0.495 51.530 52.037 -0.021 0.000 0.871 128 A CB 0.853 19.841 19.000 -0.020 0.000 1.166 128 A HN 0.047 nan 8.150 nan 0.000 0.522 129 D N 0.951 121.346 120.400 -0.009 0.000 2.144 129 D HA -0.046 4.592 4.640 -0.004 0.000 0.200 129 D C -0.087 176.216 176.300 0.005 0.000 0.978 129 D CA 1.570 55.570 54.000 0.000 0.000 0.833 129 D CB 0.238 41.042 40.800 0.006 0.000 0.961 129 D HN 0.587 nan 8.370 nan 0.000 0.470 130 D N -0.668 119.735 120.400 0.006 0.000 2.419 130 D HA 0.265 4.902 4.640 -0.004 0.000 0.234 130 D C -0.407 175.898 176.300 0.009 0.000 1.014 130 D CA -0.332 53.676 54.000 0.013 0.000 0.919 130 D CB 1.713 42.526 40.800 0.022 0.000 1.366 130 D HN -0.276 nan 8.370 nan 0.000 0.490 131 T N 0.621 115.184 114.554 0.015 0.000 2.771 131 T HA 0.460 4.808 4.350 -0.004 0.000 0.291 131 T C -0.123 174.586 174.700 0.016 0.000 0.954 131 T CA -0.434 61.674 62.100 0.012 0.000 1.045 131 T CB 0.735 69.612 68.868 0.016 0.000 0.917 131 T HN 0.029 nan 8.240 nan 0.000 0.484 132 V N 5.353 125.271 119.914 0.006 0.000 2.577 132 V HA 0.552 4.670 4.120 -0.004 0.000 0.303 132 V C -0.626 175.465 176.094 -0.004 0.000 1.042 132 V CA -0.941 61.362 62.300 0.004 0.000 0.872 132 V CB 1.724 33.546 31.823 -0.002 0.000 0.998 132 V HN 0.710 nan 8.190 nan 0.000 0.423 133 I N 2.248 122.814 120.570 -0.006 0.000 2.689 133 I HA 0.486 4.653 4.170 -0.004 0.000 0.299 133 I C 0.463 176.565 176.117 -0.024 0.000 1.059 133 I CA -0.785 60.504 61.300 -0.017 0.000 1.055 133 I CB 2.246 40.231 38.000 -0.024 0.000 1.243 133 I HN 0.692 nan 8.210 nan 0.000 0.425 134 E N 2.847 123.031 120.200 -0.027 0.000 2.438 134 E HA -0.000 4.347 4.350 -0.004 0.000 0.261 134 E C -0.246 176.329 176.600 -0.041 0.000 1.103 134 E CA -0.348 56.034 56.400 -0.030 0.000 0.959 134 E CB 0.510 30.194 29.700 -0.026 0.000 0.958 134 E HN 0.283 nan 8.360 nan 0.000 0.447 135 E N 1.866 122.041 120.200 -0.043 0.000 2.765 135 E HA -0.091 4.257 4.350 -0.004 0.000 0.256 135 E C 0.017 176.583 176.600 -0.057 0.000 0.935 135 E CA 1.062 57.431 56.400 -0.053 0.000 0.954 135 E CB -0.046 29.627 29.700 -0.046 0.000 0.908 135 E HN 0.406 nan 8.360 nan 0.000 0.500 136 M N -0.711 118.843 119.600 -0.076 0.000 2.833 136 M HA 0.406 4.884 4.480 -0.004 0.000 0.270 136 M C -0.998 175.233 176.300 -0.116 0.000 1.209 136 M CA -0.890 54.359 55.300 -0.084 0.000 0.826 136 M CB 1.698 34.246 32.600 -0.086 0.000 1.657 136 M HN -0.036 nan 8.290 nan 0.000 0.492 137 S N 1.603 117.238 115.700 -0.107 0.000 2.499 137 S HA 0.783 5.251 4.470 -0.004 0.000 0.279 137 S C -0.706 173.775 174.600 -0.198 0.000 1.219 137 S CA -0.707 57.421 58.200 -0.121 0.000 1.062 137 S CB 0.575 63.739 63.200 -0.059 0.000 0.978 137 S HN 0.487 nan 8.310 nan 0.000 0.489 138 L N 4.020 125.045 121.223 -0.329 0.000 2.354 138 L HA 0.591 4.928 4.340 -0.004 0.000 0.264 138 L C -2.151 174.595 176.870 -0.207 0.000 1.008 138 L CA -2.247 52.338 54.840 -0.424 0.000 0.819 138 L CB 2.003 43.491 42.059 -0.953 0.000 1.339 138 L HN 0.412 nan 8.230 nan 0.000 0.420 139 P HA 0.439 nan 4.420 nan 0.000 0.276 139 P C -0.020 177.389 177.300 0.181 0.000 1.244 139 P CA 0.175 63.306 63.100 0.053 0.000 0.801 139 P CB 1.276 32.996 31.700 0.033 0.000 1.006 140 G N 0.909 109.825 108.800 0.195 0.000 2.698 140 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.225 140 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.225 140 G C -0.779 174.280 174.900 0.265 0.000 1.345 140 G CA -0.810 44.412 45.100 0.203 0.000 0.871 140 G HN 0.710 nan 8.290 nan 0.000 0.540 141 R N -0.184 120.413 120.500 0.161 0.000 2.528 141 R HA 0.569 4.906 4.340 -0.004 0.000 0.271 141 R C 0.404 176.722 176.300 0.030 0.000 1.056 141 R CA 0.017 56.156 56.100 0.066 0.000 1.117 141 R CB 0.921 31.195 30.300 -0.044 0.000 1.085 141 R HN 0.729 nan 8.270 nan 0.000 0.530 142 W N 1.182 122.314 121.300 -0.281 0.000 2.820 142 W HA 0.545 5.202 4.660 -0.005 0.000 0.350 142 W C -1.119 175.245 176.519 -0.258 0.000 1.116 142 W CA -1.079 55.966 57.345 -0.501 0.000 1.146 142 W CB 0.671 29.543 29.460 -0.979 0.000 1.433 142 W HN 0.507 nan 8.180 nan 0.000 0.561 143 K N 1.527 121.936 120.400 0.016 0.000 2.395 143 K HA 0.634 4.951 4.320 -0.004 0.000 0.247 143 K C -2.844 173.862 176.600 0.177 0.000 0.973 143 K CA -1.820 54.438 56.287 -0.048 0.000 0.828 143 K CB 2.466 34.934 32.500 -0.052 0.000 1.272 143 K HN 0.063 nan 8.250 nan 0.000 0.439 144 P HA 0.247 nan 4.420 nan 0.000 0.281 144 P C -1.458 175.919 177.300 0.128 0.000 1.249 144 P CA -0.409 62.815 63.100 0.206 0.000 0.810 144 P CB 1.189 32.956 31.700 0.113 0.000 1.008 145 K N 1.683 122.162 120.400 0.131 0.000 2.542 145 K HA 0.537 4.855 4.320 -0.004 0.000 0.259 145 K C -1.425 175.237 176.600 0.103 0.000 0.932 145 K CA -0.861 55.484 56.287 0.097 0.000 0.820 145 K CB 2.046 34.599 32.500 0.088 0.000 1.345 145 K HN 0.379 nan 8.250 nan 0.000 0.432 146 M N 5.783 125.452 119.600 0.114 0.000 2.268 146 M HA 0.526 5.003 4.480 -0.004 0.000 0.344 146 M C -1.106 175.335 176.300 0.235 0.000 1.106 146 M CA -0.596 54.807 55.300 0.172 0.000 1.010 146 M CB 1.078 33.767 32.600 0.148 0.000 1.649 146 M HN 0.545 nan 8.290 nan 0.000 0.443 147 I N 1.262 121.966 120.570 0.223 0.000 2.608 147 I HA 0.957 5.124 4.170 -0.004 0.000 0.295 147 I C -0.408 175.645 176.117 -0.107 0.000 1.049 147 I CA -0.917 60.447 61.300 0.108 0.000 1.063 147 I CB 2.169 40.182 38.000 0.022 0.000 1.248 147 I HN 0.726 nan 8.210 nan 0.000 0.424 148 G N 2.930 111.428 108.800 -0.504 0.000 2.417 148 G HA2 0.694 4.652 3.960 -0.004 0.000 0.320 148 G HA3 0.694 4.652 3.960 -0.004 0.000 0.320 148 G C -0.469 174.088 174.900 -0.571 0.000 1.204 148 G CA -0.521 43.832 45.100 -1.245 0.000 0.923 148 G HN 1.075 nan 8.290 nan 0.000 0.466 149 G N -0.284 108.264 108.800 -0.421 0.000 3.262 149 G HA2 0.522 4.480 3.960 -0.004 0.000 0.229 149 G HA3 0.522 4.480 3.960 -0.004 0.000 0.229 149 G C -0.763 174.026 174.900 -0.185 0.000 1.280 149 G CA -0.570 44.390 45.100 -0.232 0.000 0.951 149 G HN 0.721 nan 8.290 nan 0.000 0.589 150 V N 0.916 120.761 119.914 -0.115 0.000 2.521 150 V HA 0.456 4.574 4.120 -0.004 0.000 0.286 150 V C 1.460 177.513 176.094 -0.069 0.000 1.034 150 V CA 2.218 64.471 62.300 -0.078 0.000 1.045 150 V CB 0.415 32.205 31.823 -0.056 0.000 0.974 150 V HN 1.931 nan 8.190 nan 0.000 0.480 151 G N 3.718 112.487 108.800 -0.052 0.000 2.313 151 G HA2 0.144 4.101 3.960 -0.004 0.000 0.215 151 G HA3 0.144 4.101 3.960 -0.004 0.000 0.215 151 G C 0.819 175.705 174.900 -0.023 0.000 1.023 151 G CA 0.066 45.147 45.100 -0.032 0.000 0.626 151 G HN 2.195 nan 8.290 nan 0.000 0.503 152 G N -1.190 107.571 108.800 -0.065 0.000 2.315 152 G HA2 0.459 4.417 3.960 -0.004 0.000 0.296 152 G HA3 0.459 4.417 3.960 -0.004 0.000 0.296 152 G C -0.780 174.053 174.900 -0.111 0.000 1.289 152 G CA -0.179 44.915 45.100 -0.010 0.000 0.996 152 G HN 1.009 nan 8.290 nan 0.000 0.487 153 F N 0.588 120.539 119.950 0.003 0.000 2.399 153 F HA 0.809 5.335 4.527 -0.001 0.000 0.328 153 F C 1.102 176.904 175.800 0.004 0.000 1.084 153 F CA -0.146 57.856 58.000 0.004 0.000 1.053 153 F CB 1.710 40.714 39.000 0.006 0.000 1.209 153 F HN 0.612 nan 8.300 nan 0.000 0.502 154 I N -1.144 119.531 120.570 0.175 0.000 2.865 154 I HA 0.545 4.712 4.170 -0.004 0.000 0.302 154 I C -1.455 174.729 176.117 0.112 0.000 1.140 154 I CA -1.227 60.137 61.300 0.106 0.000 1.021 154 I CB 2.311 40.337 38.000 0.044 0.000 1.233 154 I HN 0.396 nan 8.210 nan 0.000 0.427 155 K N 3.945 124.393 120.400 0.079 0.000 2.249 155 K HA 0.620 4.937 4.320 -0.004 0.000 0.280 155 K C -0.481 176.137 176.600 0.030 0.000 1.033 155 K CA -0.640 55.688 56.287 0.067 0.000 0.946 155 K CB 1.850 34.388 32.500 0.064 0.000 1.005 155 K HN 0.590 nan 8.250 nan 0.000 0.469 156 V N -0.482 119.450 119.914 0.030 0.000 3.160 156 V HA 0.549 4.666 4.120 -0.004 0.000 0.310 156 V C -0.826 175.238 176.094 -0.051 0.000 1.181 156 V CA -1.402 60.886 62.300 -0.020 0.000 1.047 156 V CB 1.919 33.748 31.823 0.009 0.000 1.068 156 V HN 0.679 nan 8.190 nan 0.000 0.441 157 R N 1.608 122.005 120.500 -0.172 0.000 2.255 157 R HA 0.469 4.807 4.340 -0.004 0.000 0.326 157 R C -0.632 175.635 176.300 -0.056 0.000 0.986 157 R CA -0.383 55.537 56.100 -0.299 0.000 0.847 157 R CB 1.636 31.411 30.300 -0.876 0.000 1.111 157 R HN 0.886 nan 8.270 nan 0.000 0.452 158 Q N 3.543 123.366 119.800 0.039 0.000 2.331 158 Q HA 0.200 4.538 4.340 -0.004 0.000 0.257 158 Q C -1.455 174.528 176.000 -0.028 0.000 0.957 158 Q CA -0.459 55.379 55.803 0.057 0.000 0.923 158 Q CB 0.700 29.486 28.738 0.081 0.000 1.212 158 Q HN 0.502 nan 8.270 nan 0.000 0.443 159 Y N 2.445 122.814 120.300 0.115 0.000 2.335 159 Y HA 0.314 4.863 4.550 -0.003 0.000 0.338 159 Y C -0.244 175.699 175.900 0.072 0.000 0.977 159 Y CA -0.825 57.340 58.100 0.109 0.000 1.114 159 Y CB 1.444 39.952 38.460 0.080 0.000 1.182 159 Y HN 0.585 nan 8.280 nan 0.000 0.463 160 D N 1.945 122.461 120.400 0.192 0.000 2.229 160 D HA 0.167 4.805 4.640 -0.004 0.000 0.249 160 D C -0.196 176.171 176.300 0.112 0.000 1.027 160 D CA -0.399 53.675 54.000 0.123 0.000 0.923 160 D CB 1.421 42.270 40.800 0.082 0.000 1.174 160 D HN 0.602 nan 8.370 nan 0.000 0.443 161 Q N 0.082 119.929 119.800 0.079 0.000 2.463 161 Q HA -0.162 4.176 4.340 -0.004 0.000 0.299 161 Q C -0.880 175.155 176.000 0.059 0.000 1.353 161 Q CA 0.243 56.083 55.803 0.060 0.000 0.828 161 Q CB -0.571 28.199 28.738 0.053 0.000 1.157 161 Q HN 0.361 nan 8.270 nan 0.000 0.436 162 I N 1.376 121.981 120.570 0.059 0.000 2.365 162 I HA 0.268 4.436 4.170 -0.004 0.000 0.291 162 I C 0.930 177.060 176.117 0.023 0.000 1.004 162 I CA -0.397 60.925 61.300 0.037 0.000 1.311 162 I CB 1.038 39.056 38.000 0.030 0.000 1.401 162 I HN 0.200 nan 8.210 nan 0.000 0.491 163 I N 7.162 127.740 120.570 0.013 0.000 2.416 163 I HA 0.290 4.457 4.170 -0.004 0.000 0.288 163 I C 0.072 176.192 176.117 0.004 0.000 1.051 163 I CA 0.129 61.435 61.300 0.011 0.000 1.375 163 I CB 0.818 38.823 38.000 0.008 0.000 1.407 163 I HN 0.437 nan 8.210 nan 0.000 0.516 164 I N 6.312 126.889 120.570 0.010 0.000 2.610 164 I HA 0.295 4.463 4.170 -0.004 0.000 0.289 164 I C -0.830 175.299 176.117 0.019 0.000 1.163 164 I CA -0.413 60.893 61.300 0.009 0.000 1.044 164 I CB 1.982 39.986 38.000 0.007 0.000 1.251 164 I HN 0.605 nan 8.210 nan 0.000 0.424 165 E N 7.492 127.703 120.200 0.017 0.000 2.197 165 E HA 0.536 4.884 4.350 -0.004 0.000 0.281 165 E C -1.398 175.225 176.600 0.038 0.000 0.995 165 E CA -0.609 55.808 56.400 0.029 0.000 0.808 165 E CB 1.319 31.030 29.700 0.017 0.000 1.093 165 E HN 0.540 nan 8.360 nan 0.000 0.394 166 I N 3.846 124.456 120.570 0.066 0.000 2.439 166 I HA 0.311 4.478 4.170 -0.004 0.000 0.283 166 I C 0.185 176.366 176.117 0.107 0.000 1.023 166 I CA -0.459 60.879 61.300 0.062 0.000 1.100 166 I CB 1.773 39.798 38.000 0.042 0.000 1.238 166 I HN 0.785 nan 8.210 nan 0.000 0.445 167 A N 4.733 127.603 122.820 0.084 0.000 2.783 167 A HA -0.094 4.224 4.320 -0.004 0.000 0.292 167 A C 1.500 179.190 177.584 0.177 0.000 1.495 167 A CA 1.065 53.170 52.037 0.113 0.000 0.787 167 A CB -1.862 17.200 19.000 0.102 0.000 1.017 167 A HN 1.907 nan 8.150 nan 0.000 0.516 168 G N -2.426 106.430 108.800 0.095 0.000 2.179 168 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.260 168 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.260 168 G C -0.059 174.780 174.900 -0.101 0.000 0.977 168 G CA 0.671 45.771 45.100 0.002 0.000 0.641 168 G HN 1.540 nan 8.290 nan 0.000 0.533 169 H N 0.243 119.315 119.070 0.002 0.000 2.459 169 H HA 0.403 4.956 4.556 -0.004 0.000 0.332 169 H C 0.378 175.708 175.328 0.003 0.000 1.094 169 H CA -0.302 55.747 56.048 0.003 0.000 1.224 169 H CB 1.672 31.436 29.762 0.004 0.000 1.449 169 H HN 0.337 nan 8.280 nan 0.000 0.484 170 K N 2.261 122.706 120.400 0.075 0.000 2.322 170 K HA 0.504 4.821 4.320 -0.004 0.000 0.283 170 K C -1.066 175.570 176.600 0.060 0.000 1.042 170 K CA -0.435 55.882 56.287 0.050 0.000 0.958 170 K CB 0.606 33.119 32.500 0.022 0.000 0.984 170 K HN 0.658 nan 8.250 nan 0.000 0.473 171 A N 4.808 127.656 122.820 0.045 0.000 2.454 171 A HA 0.733 5.051 4.320 -0.004 0.000 0.302 171 A C -1.149 176.452 177.584 0.029 0.000 1.079 171 A CA -0.980 51.080 52.037 0.038 0.000 0.731 171 A CB 0.967 19.988 19.000 0.035 0.000 1.299 171 A HN 0.727 nan 8.150 nan 0.000 0.413 172 I N 1.289 121.876 120.570 0.028 0.000 2.529 172 I HA 0.637 4.804 4.170 -0.004 0.000 0.284 172 I C 0.339 176.475 176.117 0.031 0.000 1.088 172 I CA -0.186 61.130 61.300 0.028 0.000 1.062 172 I CB 1.912 39.928 38.000 0.026 0.000 1.218 172 I HN 0.986 nan 8.210 nan 0.000 0.442 173 G N 3.300 112.121 108.800 0.036 0.000 2.428 173 G HA2 0.346 4.304 3.960 -0.004 0.000 0.305 173 G HA3 0.346 4.304 3.960 -0.004 0.000 0.305 173 G C -1.282 173.650 174.900 0.054 0.000 1.260 173 G CA -0.445 44.680 45.100 0.041 0.000 0.853 173 G HN 0.275 nan 8.290 nan 0.000 0.480 174 T N 0.418 115.006 114.554 0.056 0.000 2.832 174 T HA 0.521 4.868 4.350 -0.004 0.000 0.296 174 T C -0.250 174.496 174.700 0.075 0.000 0.968 174 T CA 0.030 62.175 62.100 0.076 0.000 1.107 174 T CB 1.276 70.184 68.868 0.066 0.000 0.916 174 T HN 0.535 nan 8.240 nan 0.000 0.517 175 V N 5.235 125.214 119.914 0.107 0.000 2.487 175 V HA 0.425 4.542 4.120 -0.004 0.000 0.298 175 V C -0.184 175.997 176.094 0.146 0.000 1.028 175 V CA -0.898 61.459 62.300 0.094 0.000 0.860 175 V CB 1.589 33.447 31.823 0.058 0.000 0.991 175 V HN 0.717 nan 8.190 nan 0.000 0.427 176 L N 5.031 126.312 121.223 0.097 0.000 2.307 176 L HA 0.679 5.017 4.340 -0.004 0.000 0.282 176 L C -0.580 176.332 176.870 0.070 0.000 1.051 176 L CA -0.746 54.150 54.840 0.094 0.000 0.804 176 L CB 1.711 43.804 42.059 0.056 0.000 1.197 176 L HN 0.331 nan 8.230 nan 0.000 0.431 177 V N 1.996 121.953 119.914 0.072 0.000 2.487 177 V HA 0.934 5.051 4.120 -0.004 0.000 0.298 177 V C 0.351 176.424 176.094 -0.035 0.000 1.028 177 V CA -0.206 62.104 62.300 0.017 0.000 0.860 177 V CB 1.266 33.109 31.823 0.034 0.000 0.991 177 V HN 1.026 nan 8.190 nan 0.000 0.427 178 G N 5.234 114.012 108.800 -0.037 0.000 2.341 178 G HA2 0.419 4.377 3.960 -0.004 0.000 0.299 178 G HA3 0.419 4.377 3.960 -0.004 0.000 0.299 178 G C -3.184 171.698 174.900 -0.031 0.000 1.274 178 G CA -0.508 44.565 45.100 -0.045 0.000 0.853 178 G HN 0.389 nan 8.290 nan 0.000 0.493 179 P HA 0.209 nan 4.420 nan 0.000 0.226 179 P C 0.155 177.444 177.300 -0.017 0.000 1.783 179 P CA 0.271 63.359 63.100 -0.019 0.000 0.980 179 P CB -0.004 31.688 31.700 -0.014 0.000 1.967 180 T N 1.673 116.216 114.554 -0.019 0.000 2.897 180 T HA 0.287 4.634 4.350 -0.004 0.000 0.294 180 T C -1.511 173.178 174.700 -0.018 0.000 1.004 180 T CA -1.869 60.220 62.100 -0.019 0.000 1.106 180 T CB 0.685 69.541 68.868 -0.019 0.000 0.949 180 T HN -0.016 nan 8.240 nan 0.000 0.520 181 P HA 0.154 nan 4.420 nan 0.000 0.223 181 P C -0.191 177.100 177.300 -0.016 0.000 1.151 181 P CA 0.262 63.352 63.100 -0.017 0.000 0.787 181 P CB 0.299 31.988 31.700 -0.017 0.000 0.788 182 V N -0.684 119.220 119.914 -0.017 0.000 3.087 182 V HA 0.326 4.443 4.120 -0.004 0.000 0.306 182 V C -1.295 174.790 176.094 -0.015 0.000 1.187 182 V CA -1.137 61.154 62.300 -0.015 0.000 0.999 182 V CB 2.289 34.103 31.823 -0.014 0.000 1.049 182 V HN -0.243 nan 8.190 nan 0.000 0.431 183 N N 4.168 122.859 118.700 -0.014 0.000 2.475 183 N HA 0.412 5.149 4.740 -0.004 0.000 0.267 183 N C -0.769 174.733 175.510 -0.012 0.000 1.169 183 N CA 0.390 53.432 53.050 -0.013 0.000 0.947 183 N CB 0.796 39.276 38.487 -0.013 0.000 1.061 183 N HN 0.523 nan 8.380 nan 0.000 0.466 184 I N 3.050 123.613 120.570 -0.012 0.000 2.436 184 I HA 0.281 4.449 4.170 -0.004 0.000 0.289 184 I C -0.269 175.843 176.117 -0.008 0.000 1.010 184 I CA -0.739 60.553 61.300 -0.012 0.000 1.098 184 I CB 1.740 39.731 38.000 -0.015 0.000 1.266 184 I HN 0.167 nan 8.210 nan 0.000 0.434 185 I N 5.565 126.130 120.570 -0.008 0.000 2.297 185 I HA 0.357 4.524 4.170 -0.004 0.000 0.291 185 I C 0.866 176.978 176.117 -0.008 0.000 1.033 185 I CA 0.070 61.367 61.300 -0.006 0.000 1.253 185 I CB 0.396 38.392 38.000 -0.006 0.000 1.396 185 I HN 0.620 nan 8.210 nan 0.000 0.476 186 G N 5.788 114.586 108.800 -0.004 0.000 2.557 186 G HA2 0.384 4.342 3.960 -0.004 0.000 0.302 186 G HA3 0.384 4.342 3.960 -0.004 0.000 0.302 186 G C 0.847 175.745 174.900 -0.004 0.000 1.311 186 G CA -0.535 44.562 45.100 -0.005 0.000 1.030 186 G HN 0.558 nan 8.290 nan 0.000 0.509 187 R N 0.104 120.602 120.500 -0.003 0.000 2.148 187 R HA -0.114 4.223 4.340 -0.004 0.000 0.227 187 R C 2.400 178.701 176.300 0.002 0.000 1.103 187 R CA 1.249 57.348 56.100 -0.003 0.000 0.983 187 R CB -0.141 30.158 30.300 -0.001 0.000 0.874 187 R HN 0.703 nan 8.270 nan 0.000 0.451 188 N N 1.352 120.056 118.700 0.007 0.000 2.205 188 N HA -0.201 4.537 4.740 -0.004 0.000 0.186 188 N C 1.502 177.019 175.510 0.011 0.000 1.015 188 N CA 1.522 54.579 53.050 0.012 0.000 0.862 188 N CB -0.268 38.230 38.487 0.018 0.000 0.986 188 N HN 0.299 nan 8.380 nan 0.000 0.429 189 L N -0.293 120.935 121.223 0.008 0.000 2.470 189 L HA 0.225 4.563 4.340 -0.004 0.000 0.219 189 L C 2.411 179.279 176.870 -0.004 0.000 1.071 189 L CA -0.027 54.817 54.840 0.007 0.000 0.850 189 L CB -0.146 41.920 42.059 0.011 0.000 1.040 189 L HN -0.018 nan 8.230 nan 0.000 0.475 190 L N 0.292 121.509 121.223 -0.011 0.000 2.131 190 L HA -0.177 4.160 4.340 -0.004 0.000 0.210 190 L C 2.818 179.673 176.870 -0.025 0.000 1.092 190 L CA 1.924 56.749 54.840 -0.025 0.000 0.759 190 L CB -0.962 41.084 42.059 -0.023 0.000 0.903 190 L HN 0.444 nan 8.230 nan 0.000 0.435 191 T N -3.603 110.944 114.554 -0.012 0.000 2.867 191 T HA -0.204 4.144 4.350 -0.004 0.000 0.268 191 T C 1.761 176.457 174.700 -0.006 0.000 1.057 191 T CA 0.843 62.938 62.100 -0.009 0.000 1.136 191 T CB -0.256 68.611 68.868 -0.002 0.000 0.874 191 T HN 0.369 nan 8.240 nan 0.000 0.466 192 Q N 0.930 120.730 119.800 0.000 0.000 2.224 192 Q HA 0.056 4.393 4.340 -0.004 0.000 0.203 192 Q C 2.333 178.340 176.000 0.011 0.000 0.970 192 Q CA 1.395 57.205 55.803 0.011 0.000 0.865 192 Q CB -0.425 28.325 28.738 0.019 0.000 0.922 192 Q HN 0.855 nan 8.270 nan 0.000 0.445 193 I N -4.417 116.142 120.570 -0.018 0.000 3.883 193 I HA 0.360 4.528 4.170 -0.004 0.000 0.326 193 I C 0.856 176.905 176.117 -0.112 0.000 1.283 193 I CA 0.547 61.808 61.300 -0.064 0.000 1.161 193 I CB 0.200 38.115 38.000 -0.143 0.000 1.012 193 I HN 0.131 nan 8.210 nan 0.000 0.421 194 G N 1.694 110.460 108.800 -0.057 0.000 2.137 194 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.237 194 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.237 194 G C 0.309 175.172 174.900 -0.060 0.000 1.002 194 G CA -0.025 45.048 45.100 -0.046 0.000 0.702 194 G HN 0.922 nan 8.290 nan 0.000 0.515 195 A N 0.169 122.948 122.820 -0.067 0.000 2.388 195 A HA 0.849 5.167 4.320 -0.004 0.000 0.257 195 A C 0.755 178.319 177.584 -0.033 0.000 1.095 195 A CA 1.019 53.020 52.037 -0.060 0.000 0.791 195 A CB 0.595 19.557 19.000 -0.062 0.000 1.029 195 A HN 1.854 nan 8.150 nan 0.000 0.489 196 T N 0.080 114.618 114.554 -0.026 0.000 2.906 196 T HA 0.654 5.002 4.350 -0.004 0.000 0.295 196 T C -0.508 174.191 174.700 -0.001 0.000 1.075 196 T CA -0.718 61.374 62.100 -0.013 0.000 1.005 196 T CB 0.891 69.749 68.868 -0.016 0.000 1.136 196 T HN 0.451 nan 8.240 nan 0.000 0.498 197 L N 2.316 123.550 121.223 0.018 0.000 2.312 197 L HA 0.534 4.871 4.340 -0.004 0.000 0.281 197 L C 0.049 176.955 176.870 0.061 0.000 1.070 197 L CA -0.768 54.104 54.840 0.053 0.000 0.805 197 L CB 0.915 43.026 42.059 0.086 0.000 1.174 197 L HN 0.716 nan 8.230 nan 0.000 0.434 198 N N 3.979 122.731 118.700 0.086 0.000 2.260 198 N HA 0.632 5.369 4.740 -0.004 0.000 0.293 198 N C -1.261 174.341 175.510 0.154 0.000 1.058 198 N CA -0.316 52.752 53.050 0.030 0.000 0.824 198 N CB 2.826 41.313 38.487 -0.000 0.000 1.551 198 N HN 0.391 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574