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 1b6p_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.305 177.300 0.008 0.000 1.155 101 P CA 0.000 63.112 63.100 0.020 0.000 0.800 101 P CB 0.000 31.712 31.700 0.020 0.000 0.726 102 Q N 0.727 120.537 119.800 0.016 0.000 2.325 102 Q HA 0.657 4.996 4.340 -0.003 0.000 0.270 102 Q C -1.170 174.843 176.000 0.021 0.000 1.020 102 Q CA -0.636 55.177 55.803 0.016 0.000 0.785 102 Q CB 1.186 29.938 28.738 0.024 0.000 1.259 102 Q HN 0.396 nan 8.270 nan 0.000 0.452 103 I N 4.102 124.679 120.570 0.012 0.000 2.355 103 I HA 0.248 4.416 4.170 -0.003 0.000 0.288 103 I C 0.444 176.568 176.117 0.012 0.000 0.999 103 I CA -0.704 60.606 61.300 0.017 0.000 1.163 103 I CB 1.646 39.648 38.000 0.003 0.000 1.316 103 I HN 0.663 nan 8.210 nan 0.000 0.454 104 T N 3.937 118.514 114.554 0.040 0.000 2.899 104 T HA 0.270 4.618 4.350 -0.003 0.000 0.295 104 T C 0.494 175.169 174.700 -0.041 0.000 1.033 104 T CA -0.686 61.413 62.100 -0.000 0.000 1.084 104 T CB 1.429 70.377 68.868 0.133 0.000 0.979 104 T HN 0.258 nan 8.240 nan 0.000 0.532 105 L N 1.316 122.425 121.223 -0.189 0.000 2.728 105 L HA 0.338 4.676 4.340 -0.003 0.000 0.235 105 L C 1.196 177.985 176.870 -0.134 0.000 1.197 105 L CA -0.526 54.221 54.840 -0.154 0.000 0.992 105 L CB -1.810 40.141 42.059 -0.181 0.000 1.263 105 L HN 0.801 nan 8.230 nan 0.000 0.484 106 W N 1.369 122.663 121.300 -0.010 0.000 2.363 106 W HA -0.120 4.537 4.660 -0.005 0.000 0.296 106 W C 1.575 178.087 176.519 -0.011 0.000 1.212 106 W CA 1.205 58.544 57.345 -0.010 0.000 1.260 106 W CB 0.026 29.483 29.460 -0.007 0.000 1.131 106 W HN 0.133 nan 8.180 nan 0.000 0.530 107 K N 0.696 121.224 120.400 0.212 0.000 2.352 107 K HA 0.558 4.876 4.320 -0.003 0.000 0.240 107 K C -0.342 176.294 176.600 0.060 0.000 1.017 107 K CA -1.034 55.322 56.287 0.115 0.000 0.851 107 K CB 0.320 32.880 32.500 0.100 0.000 1.261 107 K HN -0.058 nan 8.250 nan 0.000 0.451 108 R N 2.038 122.560 120.500 0.036 0.000 2.522 108 R HA 0.115 4.454 4.340 -0.003 0.000 0.284 108 R C -1.874 174.435 176.300 0.014 0.000 1.032 108 R CA -1.225 54.884 56.100 0.015 0.000 1.049 108 R CB 0.434 30.739 30.300 0.008 0.000 0.956 108 R HN 0.509 nan 8.270 nan 0.000 0.422 109 P HA 0.005 nan 4.420 nan 0.000 0.244 109 P C -0.758 176.542 177.300 -0.001 0.000 1.723 109 P CA 0.350 63.451 63.100 0.001 0.000 1.110 109 P CB 0.077 31.771 31.700 -0.011 0.000 1.972 110 L N 3.286 124.512 121.223 0.005 0.000 2.276 110 L HA 0.440 4.778 4.340 -0.003 0.000 0.286 110 L C 0.835 177.707 176.870 0.004 0.000 1.061 110 L CA -0.768 54.074 54.840 0.003 0.000 0.807 110 L CB 1.568 43.630 42.059 0.005 0.000 1.177 110 L HN 0.121 nan 8.230 nan 0.000 0.429 111 V N -0.580 119.335 119.914 0.000 0.000 3.102 111 V HA 0.613 4.731 4.120 -0.003 0.000 0.312 111 V C -0.102 175.994 176.094 0.003 0.000 1.135 111 V CA -0.681 61.621 62.300 0.002 0.000 1.022 111 V CB 1.917 33.738 31.823 -0.003 0.000 1.056 111 V HN 0.614 nan 8.190 nan 0.000 0.436 112 T N 4.302 118.860 114.554 0.008 0.000 2.817 112 T HA 0.683 5.032 4.350 -0.003 0.000 0.293 112 T C 0.010 174.716 174.700 0.010 0.000 0.964 112 T CA 0.085 62.190 62.100 0.008 0.000 1.085 112 T CB 0.404 69.278 68.868 0.010 0.000 0.921 112 T HN 0.923 nan 8.240 nan 0.000 0.502 113 I N 0.159 120.733 120.570 0.006 0.000 2.846 113 I HA 0.768 4.937 4.170 -0.003 0.000 0.307 113 I C -0.423 175.696 176.117 0.003 0.000 1.053 113 I CA -1.520 59.784 61.300 0.007 0.000 1.050 113 I CB 2.260 40.261 38.000 0.002 0.000 1.239 113 I HN 0.386 nan 8.210 nan 0.000 0.439 114 R N 4.655 125.157 120.500 0.004 0.000 2.409 114 R HA 0.741 5.080 4.340 -0.003 0.000 0.313 114 R C -1.806 174.490 176.300 -0.007 0.000 0.953 114 R CA -0.617 55.482 56.100 -0.001 0.000 0.849 114 R CB 1.698 32.000 30.300 0.003 0.000 1.171 114 R HN 0.914 nan 8.270 nan 0.000 0.458 115 I N 3.023 123.583 120.570 -0.017 0.000 2.607 115 I HA 0.381 4.550 4.170 -0.003 0.000 0.290 115 I C 0.363 176.456 176.117 -0.040 0.000 1.129 115 I CA -0.005 61.278 61.300 -0.029 0.000 1.042 115 I CB 2.017 39.995 38.000 -0.036 0.000 1.242 115 I HN 0.881 nan 8.210 nan 0.000 0.421 116 G N 4.694 113.468 108.800 -0.045 0.000 2.283 116 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.280 116 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.280 116 G C 1.041 175.920 174.900 -0.034 0.000 1.029 116 G CA 0.561 45.631 45.100 -0.050 0.000 0.840 116 G HN 2.115 nan 8.290 nan 0.000 0.505 117 G N -2.133 106.653 108.800 -0.023 0.000 2.184 117 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.264 117 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.264 117 G C 0.282 175.172 174.900 -0.016 0.000 0.975 117 G CA 1.228 46.318 45.100 -0.016 0.000 0.642 117 G HN 1.131 nan 8.290 nan 0.000 0.536 118 Q N -0.681 119.107 119.800 -0.020 0.000 2.257 118 Q HA 0.726 5.064 4.340 -0.003 0.000 0.262 118 Q C -0.052 175.939 176.000 -0.015 0.000 0.997 118 Q CA -0.797 54.995 55.803 -0.018 0.000 0.873 118 Q CB 1.853 30.576 28.738 -0.025 0.000 1.312 118 Q HN 0.289 nan 8.270 nan 0.000 0.450 119 L N 2.232 123.448 121.223 -0.011 0.000 2.282 119 L HA 0.508 4.846 4.340 -0.003 0.000 0.288 119 L C -0.303 176.562 176.870 -0.009 0.000 1.033 119 L CA -0.298 54.538 54.840 -0.007 0.000 0.807 119 L CB 0.877 42.934 42.059 -0.003 0.000 1.209 119 L HN 0.444 nan 8.230 nan 0.000 0.423 120 K N 2.523 122.918 120.400 -0.008 0.000 2.444 120 K HA 0.507 4.825 4.320 -0.003 0.000 0.252 120 K C -1.123 175.474 176.600 -0.006 0.000 0.993 120 K CA -1.012 55.269 56.287 -0.009 0.000 0.847 120 K CB 2.562 35.054 32.500 -0.014 0.000 1.340 120 K HN 0.389 nan 8.250 nan 0.000 0.446 121 E N 0.870 121.066 120.200 -0.006 0.000 2.175 121 E HA 0.509 4.857 4.350 -0.003 0.000 0.278 121 E C -1.111 175.486 176.600 -0.006 0.000 0.969 121 E CA -0.520 55.877 56.400 -0.004 0.000 0.796 121 E CB 1.996 31.695 29.700 -0.002 0.000 1.104 121 E HN 0.633 nan 8.360 nan 0.000 0.395 122 A N 2.771 125.588 122.820 -0.005 0.000 2.469 122 A HA 0.574 4.892 4.320 -0.003 0.000 0.299 122 A C -1.402 176.178 177.584 -0.007 0.000 1.098 122 A CA -0.722 51.311 52.037 -0.007 0.000 0.737 122 A CB 1.273 20.268 19.000 -0.008 0.000 1.312 122 A HN 0.432 nan 8.150 nan 0.000 0.414 123 L N 1.190 122.407 121.223 -0.010 0.000 2.264 123 L HA 0.530 4.869 4.340 -0.003 0.000 0.289 123 L C -1.013 175.849 176.870 -0.014 0.000 1.044 123 L CA -0.567 54.266 54.840 -0.011 0.000 0.807 123 L CB 0.887 42.939 42.059 -0.012 0.000 1.192 123 L HN 0.547 nan 8.230 nan 0.000 0.425 124 L N 5.278 126.492 121.223 -0.016 0.000 2.407 124 L HA 0.258 4.596 4.340 -0.003 0.000 0.282 124 L C -0.226 176.632 176.870 -0.021 0.000 1.110 124 L CA 0.466 55.294 54.840 -0.020 0.000 0.863 124 L CB -0.079 41.966 42.059 -0.024 0.000 1.207 124 L HN 0.524 nan 8.230 nan 0.000 0.454 125 D N 1.354 121.742 120.400 -0.020 0.000 2.454 125 D HA 0.165 4.803 4.640 -0.003 0.000 0.247 125 D C 1.097 177.386 176.300 -0.020 0.000 1.129 125 D CA -0.144 53.843 54.000 -0.021 0.000 0.877 125 D CB 1.308 42.096 40.800 -0.021 0.000 1.082 125 D HN 0.605 nan 8.370 nan 0.000 0.537 126 T N -0.228 114.313 114.554 -0.021 0.000 3.085 126 T HA 0.075 4.424 4.350 -0.003 0.000 0.263 126 T C 1.575 176.265 174.700 -0.017 0.000 1.127 126 T CA 0.511 62.601 62.100 -0.016 0.000 1.103 126 T CB 0.180 69.039 68.868 -0.014 0.000 0.921 126 T HN 0.294 nan 8.240 nan 0.000 0.510 127 G N 0.479 109.265 108.800 -0.023 0.000 3.042 127 G HA2 0.533 4.491 3.960 -0.003 0.000 0.212 127 G HA3 0.533 4.491 3.960 -0.003 0.000 0.212 127 G C 0.397 175.281 174.900 -0.025 0.000 1.166 127 G CA 0.000 45.085 45.100 -0.026 0.000 0.767 127 G HN 0.782 nan 8.290 nan 0.000 0.546 128 A N 0.365 123.173 122.820 -0.021 0.000 2.288 128 A HA 0.555 4.873 4.320 -0.003 0.000 0.320 128 A C 0.533 178.111 177.584 -0.011 0.000 1.217 128 A CA -0.488 51.538 52.037 -0.020 0.000 0.840 128 A CB 0.958 19.947 19.000 -0.019 0.000 1.179 128 A HN 0.025 nan 8.150 nan 0.000 0.504 129 D N 0.799 121.194 120.400 -0.008 0.000 2.183 129 D HA -0.014 4.624 4.640 -0.003 0.000 0.203 129 D C -0.009 176.295 176.300 0.007 0.000 0.969 129 D CA 1.431 55.432 54.000 0.001 0.000 0.842 129 D CB 0.280 41.083 40.800 0.005 0.000 0.957 129 D HN 0.626 nan 8.370 nan 0.000 0.484 130 D N -0.504 119.900 120.400 0.006 0.000 2.414 130 D HA 0.260 4.898 4.640 -0.003 0.000 0.241 130 D C -0.323 175.983 176.300 0.010 0.000 1.008 130 D CA -0.316 53.693 54.000 0.014 0.000 1.001 130 D CB 1.590 42.403 40.800 0.022 0.000 1.277 130 D HN -0.272 nan 8.370 nan 0.000 0.538 131 T N 0.590 115.155 114.554 0.018 0.000 2.767 131 T HA 0.413 4.761 4.350 -0.003 0.000 0.284 131 T C -0.192 174.519 174.700 0.018 0.000 0.973 131 T CA -0.484 61.624 62.100 0.014 0.000 0.996 131 T CB 0.870 69.748 68.868 0.018 0.000 0.927 131 T HN 0.036 nan 8.240 nan 0.000 0.456 132 V N 5.367 125.285 119.914 0.008 0.000 2.407 132 V HA 0.481 4.599 4.120 -0.003 0.000 0.291 132 V C -0.471 175.622 176.094 -0.001 0.000 1.018 132 V CA -0.874 61.430 62.300 0.007 0.000 0.842 132 V CB 1.236 33.059 31.823 -0.001 0.000 0.996 132 V HN 0.700 nan 8.190 nan 0.000 0.426 133 I N 4.370 124.938 120.570 -0.002 0.000 2.412 133 I HA 0.337 4.506 4.170 -0.003 0.000 0.296 133 I C 0.749 176.853 176.117 -0.021 0.000 0.987 133 I CA -0.432 60.859 61.300 -0.016 0.000 1.180 133 I CB 1.732 39.716 38.000 -0.027 0.000 1.340 133 I HN 0.816 nan 8.210 nan 0.000 0.455 134 E N 4.298 124.484 120.200 -0.024 0.000 2.436 134 E HA -0.051 4.297 4.350 -0.003 0.000 0.262 134 E C -0.254 176.325 176.600 -0.035 0.000 1.063 134 E CA -0.561 55.823 56.400 -0.026 0.000 0.944 134 E CB 0.399 30.085 29.700 -0.023 0.000 0.950 134 E HN 0.410 nan 8.360 nan 0.000 0.444 135 E N 2.598 122.777 120.200 -0.036 0.000 2.820 135 E HA -0.073 4.275 4.350 -0.003 0.000 0.251 135 E C -0.503 176.067 176.600 -0.050 0.000 0.944 135 E CA 0.931 57.304 56.400 -0.045 0.000 0.955 135 E CB -0.047 29.628 29.700 -0.040 0.000 0.904 135 E HN 0.540 nan 8.360 nan 0.000 0.513 136 M N 2.025 121.585 119.600 -0.066 0.000 2.471 136 M HA 0.382 4.860 4.480 -0.003 0.000 0.284 136 M C -1.252 174.993 176.300 -0.091 0.000 1.203 136 M CA -0.646 54.610 55.300 -0.073 0.000 0.915 136 M CB 1.546 34.098 32.600 -0.079 0.000 1.734 136 M HN 0.152 nan 8.290 nan 0.000 0.485 137 N N 2.221 120.880 118.700 -0.069 0.000 2.819 137 N HA 0.338 5.077 4.740 -0.003 0.000 0.284 137 N C -1.240 174.218 175.510 -0.087 0.000 1.196 137 N CA -0.200 52.818 53.050 -0.054 0.000 1.114 137 N CB 0.208 38.683 38.487 -0.020 0.000 1.437 137 N HN 0.427 nan 8.380 nan 0.000 0.518 138 L N 3.334 124.445 121.223 -0.187 0.000 2.290 138 L HA 0.377 4.715 4.340 -0.003 0.000 0.284 138 L C -1.502 175.291 176.870 -0.128 0.000 1.078 138 L CA -1.674 52.988 54.840 -0.296 0.000 0.815 138 L CB 0.699 42.313 42.059 -0.741 0.000 1.162 138 L HN 0.264 nan 8.230 nan 0.000 0.435 139 P HA 0.403 nan 4.420 nan 0.000 0.274 139 P C -0.146 177.272 177.300 0.196 0.000 1.256 139 P CA 0.030 63.188 63.100 0.096 0.000 0.795 139 P CB 1.196 32.929 31.700 0.055 0.000 1.038 140 G N -2.010 106.938 108.800 0.245 0.000 2.555 140 G HA2 0.347 4.305 3.960 -0.003 0.000 0.686 140 G HA3 0.347 4.305 3.960 -0.003 0.000 0.686 140 G C -0.553 174.550 174.900 0.340 0.000 1.275 140 G CA -0.268 44.996 45.100 0.274 0.000 0.871 140 G HN 0.664 nan 8.290 nan 0.000 0.603 141 K N 0.245 120.751 120.400 0.176 0.000 2.202 141 K HA 0.754 5.072 4.320 -0.003 0.000 0.264 141 K C 0.487 177.079 176.600 -0.015 0.000 1.010 141 K CA 0.684 56.976 56.287 0.008 0.000 0.940 141 K CB 0.664 33.124 32.500 -0.067 0.000 0.983 141 K HN 1.894 nan 8.250 nan 0.000 0.475 142 W N -2.314 118.824 121.300 -0.270 0.000 3.047 142 W HA 0.749 5.409 4.660 -0.001 0.000 0.341 142 W C -0.532 175.829 176.519 -0.263 0.000 1.225 142 W CA -0.683 56.365 57.345 -0.495 0.000 1.150 142 W CB 0.595 29.455 29.460 -0.999 0.000 1.470 142 W HN 0.842 nan 8.180 nan 0.000 0.578 143 K N 2.220 122.691 120.400 0.118 0.000 2.378 143 K HA 0.635 4.953 4.320 -0.003 0.000 0.252 143 K C -2.907 173.863 176.600 0.282 0.000 0.931 143 K CA -1.638 54.691 56.287 0.070 0.000 0.794 143 K CB 1.386 33.889 32.500 0.006 0.000 1.181 143 K HN 0.353 nan 8.250 nan 0.000 0.425 144 P HA 0.338 nan 4.420 nan 0.000 0.275 144 P C -1.012 176.370 177.300 0.138 0.000 1.228 144 P CA 0.026 63.299 63.100 0.289 0.000 0.786 144 P CB 0.806 32.667 31.700 0.267 0.000 0.927 145 K N 1.041 121.505 120.400 0.108 0.000 2.642 145 K HA 0.624 4.942 4.320 -0.003 0.000 0.290 145 K C -1.403 175.249 176.600 0.086 0.000 1.006 145 K CA -0.841 55.495 56.287 0.082 0.000 0.869 145 K CB 1.114 33.660 32.500 0.077 0.000 1.499 145 K HN 0.236 nan 8.250 nan 0.000 0.403 146 M N 2.893 122.555 119.600 0.103 0.000 2.243 146 M HA 0.500 4.978 4.480 -0.003 0.000 0.324 146 M C -0.835 175.625 176.300 0.267 0.000 1.031 146 M CA -0.875 54.527 55.300 0.170 0.000 0.949 146 M CB 1.602 34.282 32.600 0.133 0.000 1.615 146 M HN 0.697 nan 8.290 nan 0.000 0.430 147 I N -0.392 120.320 120.570 0.238 0.000 2.530 147 I HA 0.991 5.159 4.170 -0.003 0.000 0.297 147 I C -0.091 175.976 176.117 -0.082 0.000 1.011 147 I CA -0.795 60.584 61.300 0.133 0.000 1.107 147 I CB 1.946 39.969 38.000 0.038 0.000 1.285 147 I HN 0.659 nan 8.210 nan 0.000 0.436 148 G N 2.336 110.860 108.800 -0.461 0.000 2.432 148 G HA2 0.774 4.732 3.960 -0.003 0.000 0.331 148 G HA3 0.774 4.732 3.960 -0.003 0.000 0.331 148 G C -0.598 173.999 174.900 -0.506 0.000 1.170 148 G CA -0.553 43.897 45.100 -1.083 0.000 0.943 148 G HN 1.072 nan 8.290 nan 0.000 0.483 149 G N -0.585 107.962 108.800 -0.422 0.000 2.976 149 G HA2 0.478 4.437 3.960 -0.003 0.000 0.276 149 G HA3 0.478 4.437 3.960 -0.003 0.000 0.276 149 G C -1.293 173.493 174.900 -0.190 0.000 1.207 149 G CA -0.754 44.209 45.100 -0.228 0.000 0.803 149 G HN 0.573 nan 8.290 nan 0.000 0.572 150 I N 1.263 121.763 120.570 -0.117 0.000 2.496 150 I HA 0.468 4.636 4.170 -0.003 0.000 0.285 150 I C 1.363 177.437 176.117 -0.072 0.000 1.080 150 I CA 1.775 63.026 61.300 -0.081 0.000 1.404 150 I CB 0.937 38.904 38.000 -0.056 0.000 1.403 150 I HN 1.248 nan 8.210 nan 0.000 0.539 151 G N 3.540 112.308 108.800 -0.053 0.000 2.349 151 G HA2 0.076 4.034 3.960 -0.003 0.000 0.213 151 G HA3 0.076 4.034 3.960 -0.003 0.000 0.213 151 G C 0.493 175.382 174.900 -0.018 0.000 1.044 151 G CA -0.157 44.925 45.100 -0.030 0.000 0.633 151 G HN 1.544 nan 8.290 nan 0.000 0.506 152 G N -1.115 107.644 108.800 -0.068 0.000 2.334 152 G HA2 0.510 4.468 3.960 -0.003 0.000 0.249 152 G HA3 0.510 4.468 3.960 -0.003 0.000 0.249 152 G C -1.233 173.570 174.900 -0.163 0.000 1.327 152 G CA -0.118 44.973 45.100 -0.015 0.000 0.979 152 G HN 0.934 nan 8.290 nan 0.000 0.471 153 F N 0.850 120.800 119.950 0.001 0.000 2.492 153 F HA 0.810 5.336 4.527 -0.002 0.000 0.327 153 F C 0.844 176.644 175.800 0.001 0.000 1.079 153 F CA -0.679 57.322 58.000 0.002 0.000 0.967 153 F CB 1.921 40.923 39.000 0.004 0.000 1.169 153 F HN 0.584 nan 8.300 nan 0.000 0.472 154 I N -0.886 119.783 120.570 0.164 0.000 2.689 154 I HA 0.587 4.755 4.170 -0.003 0.000 0.299 154 I C -1.327 174.850 176.117 0.099 0.000 1.059 154 I CA -1.179 60.178 61.300 0.094 0.000 1.055 154 I CB 2.242 40.263 38.000 0.036 0.000 1.243 154 I HN 0.416 nan 8.210 nan 0.000 0.425 155 K N 4.455 124.893 120.400 0.064 0.000 2.234 155 K HA 0.630 4.948 4.320 -0.003 0.000 0.282 155 K C -0.505 176.106 176.600 0.018 0.000 1.039 155 K CA -0.651 55.665 56.287 0.049 0.000 0.928 155 K CB 1.846 34.366 32.500 0.034 0.000 1.039 155 K HN 0.605 nan 8.250 nan 0.000 0.470 156 V N -0.390 119.535 119.914 0.018 0.000 3.160 156 V HA 0.570 4.689 4.120 -0.003 0.000 0.310 156 V C -0.900 175.168 176.094 -0.042 0.000 1.181 156 V CA -1.413 60.878 62.300 -0.015 0.000 1.047 156 V CB 1.956 33.789 31.823 0.016 0.000 1.068 156 V HN 0.688 nan 8.190 nan 0.000 0.441 157 R N 1.386 121.824 120.500 -0.104 0.000 2.338 157 R HA 0.485 4.824 4.340 -0.003 0.000 0.317 157 R C -0.672 175.601 176.300 -0.045 0.000 0.968 157 R CA -0.446 55.538 56.100 -0.194 0.000 0.849 157 R CB 1.822 31.730 30.300 -0.654 0.000 1.128 157 R HN 0.886 nan 8.270 nan 0.000 0.448 158 Q N 3.668 123.469 119.800 0.001 0.000 2.322 158 Q HA 0.176 4.514 4.340 -0.003 0.000 0.256 158 Q C -1.408 174.570 176.000 -0.036 0.000 0.960 158 Q CA -0.350 55.477 55.803 0.040 0.000 0.934 158 Q CB 0.644 29.420 28.738 0.063 0.000 1.200 158 Q HN 0.533 nan 8.270 nan 0.000 0.435 159 Y N 2.672 123.040 120.300 0.113 0.000 2.335 159 Y HA 0.284 4.832 4.550 -0.004 0.000 0.338 159 Y C -0.235 175.709 175.900 0.074 0.000 0.977 159 Y CA -0.805 57.362 58.100 0.112 0.000 1.114 159 Y CB 1.406 39.918 38.460 0.087 0.000 1.182 159 Y HN 0.587 nan 8.280 nan 0.000 0.463 160 D N 1.772 122.287 120.400 0.193 0.000 2.229 160 D HA 0.344 4.982 4.640 -0.003 0.000 0.249 160 D C 0.428 176.795 176.300 0.112 0.000 1.027 160 D CA 0.362 54.435 54.000 0.123 0.000 0.923 160 D CB 1.297 42.144 40.800 0.079 0.000 1.174 160 D HN 0.711 nan 8.370 nan 0.000 0.443 161 Q N 0.445 120.293 119.800 0.080 0.000 2.453 161 Q HA -0.176 4.162 4.340 -0.003 0.000 0.294 161 Q C -0.211 175.826 176.000 0.061 0.000 1.295 161 Q CA 0.748 56.588 55.803 0.062 0.000 0.853 161 Q CB -2.461 26.309 28.738 0.053 0.000 1.193 161 Q HN 0.399 nan 8.270 nan 0.000 0.461 162 I N 0.287 120.896 120.570 0.065 0.000 2.371 162 I HA 0.348 4.516 4.170 -0.003 0.000 0.290 162 I C -2.166 173.966 176.117 0.026 0.000 1.028 162 I CA -2.733 58.593 61.300 0.042 0.000 1.345 162 I CB 1.196 39.216 38.000 0.033 0.000 1.407 162 I HN 0.128 nan 8.210 nan 0.000 0.501 163 P HA 0.207 nan 4.420 nan 0.000 0.276 163 P C -0.790 176.514 177.300 0.008 0.000 1.243 163 P CA -0.016 63.092 63.100 0.014 0.000 0.768 163 P CB 0.757 32.463 31.700 0.010 0.000 0.856 164 V N 3.475 123.397 119.914 0.014 0.000 2.524 164 V HA 0.251 4.370 4.120 -0.003 0.000 0.297 164 V C -0.004 176.103 176.094 0.022 0.000 1.035 164 V CA -0.640 61.667 62.300 0.012 0.000 0.867 164 V CB 1.768 33.597 31.823 0.010 0.000 1.004 164 V HN 0.448 nan 8.190 nan 0.000 0.426 165 E N 4.557 124.770 120.200 0.022 0.000 2.200 165 E HA 0.633 4.982 4.350 -0.003 0.000 0.283 165 E C -0.942 175.683 176.600 0.042 0.000 1.015 165 E CA -0.262 56.160 56.400 0.036 0.000 0.819 165 E CB 1.019 30.735 29.700 0.028 0.000 1.081 165 E HN 0.623 nan 8.360 nan 0.000 0.397 169 H N 1.590 120.662 119.070 0.003 0.000 2.519 169 H HA 0.528 5.082 4.556 -0.002 0.000 0.316 169 H C 0.073 175.403 175.328 0.004 0.000 1.065 169 H CA -0.149 55.901 56.048 0.004 0.000 1.264 169 H CB 1.126 30.891 29.762 0.005 0.000 1.413 169 H HN 0.034 nan 8.280 nan 0.000 0.465 170 K N 2.058 122.504 120.400 0.077 0.000 2.270 170 K HA 0.680 4.998 4.320 -0.003 0.000 0.276 170 K C -0.405 176.229 176.600 0.057 0.000 1.023 170 K CA -0.456 55.861 56.287 0.050 0.000 0.955 170 K CB 1.166 33.678 32.500 0.020 0.000 0.975 170 K HN 0.661 nan 8.250 nan 0.000 0.471 171 A N 2.771 125.617 122.820 0.044 0.000 2.609 171 A HA 0.779 5.097 4.320 -0.003 0.000 0.291 171 A C -1.636 175.966 177.584 0.030 0.000 1.096 171 A CA -0.770 51.290 52.037 0.038 0.000 0.684 171 A CB 1.407 20.430 19.000 0.039 0.000 1.282 171 A HN 0.741 nan 8.150 nan 0.000 0.412 172 I N 0.192 120.779 120.570 0.029 0.000 2.667 172 I HA 0.644 4.813 4.170 -0.003 0.000 0.288 172 I C -0.220 175.916 176.117 0.032 0.000 1.267 172 I CA 0.403 61.721 61.300 0.029 0.000 1.055 172 I CB 1.744 39.760 38.000 0.027 0.000 1.294 172 I HN 1.396 nan 8.210 nan 0.000 0.429 173 G N 3.721 112.543 108.800 0.038 0.000 2.427 173 G HA2 0.292 4.250 3.960 -0.003 0.000 0.306 173 G HA3 0.292 4.250 3.960 -0.003 0.000 0.306 173 G C -1.292 173.642 174.900 0.057 0.000 1.280 173 G CA -0.505 44.620 45.100 0.043 0.000 0.837 173 G HN 0.403 nan 8.290 nan 0.000 0.482 174 T N 0.444 115.034 114.554 0.059 0.000 2.870 174 T HA 0.480 4.828 4.350 -0.003 0.000 0.300 174 T C -0.130 174.618 174.700 0.080 0.000 0.989 174 T CA 0.180 62.327 62.100 0.078 0.000 1.139 174 T CB 1.044 69.952 68.868 0.067 0.000 0.920 174 T HN 0.541 nan 8.240 nan 0.000 0.537 175 V N 5.272 125.255 119.914 0.115 0.000 2.588 175 V HA 0.456 4.574 4.120 -0.003 0.000 0.304 175 V C -0.223 175.962 176.094 0.153 0.000 1.042 175 V CA -0.910 61.452 62.300 0.103 0.000 0.877 175 V CB 1.794 33.660 31.823 0.071 0.000 0.996 175 V HN 0.708 nan 8.190 nan 0.000 0.425 176 L N 4.820 126.105 121.223 0.104 0.000 2.295 176 L HA 0.681 5.020 4.340 -0.003 0.000 0.285 176 L C -0.661 176.260 176.870 0.084 0.000 1.035 176 L CA -0.786 54.117 54.840 0.105 0.000 0.806 176 L CB 1.848 43.945 42.059 0.062 0.000 1.214 176 L HN 0.331 nan 8.230 nan 0.000 0.426 177 V N 2.080 122.054 119.914 0.100 0.000 2.448 177 V HA 0.924 5.042 4.120 -0.003 0.000 0.295 177 V C 0.358 176.446 176.094 -0.011 0.000 1.025 177 V CA -0.247 62.077 62.300 0.040 0.000 0.859 177 V CB 1.391 33.251 31.823 0.061 0.000 0.988 177 V HN 0.988 nan 8.190 nan 0.000 0.431 178 G N 4.812 113.599 108.800 -0.022 0.000 2.495 178 G HA2 0.503 4.461 3.960 -0.003 0.000 0.294 178 G HA3 0.503 4.461 3.960 -0.003 0.000 0.294 178 G C -3.232 171.653 174.900 -0.025 0.000 1.397 178 G CA -0.750 44.331 45.100 -0.032 0.000 0.790 178 G HN 0.416 nan 8.290 nan 0.000 0.486 179 P HA 0.193 nan 4.420 nan 0.000 0.259 179 P C -0.240 177.051 177.300 -0.014 0.000 1.635 179 P CA 0.605 63.695 63.100 -0.017 0.000 1.199 179 P CB 0.215 31.907 31.700 -0.013 0.000 1.850 180 T N 3.309 117.853 114.554 -0.016 0.000 2.829 180 T HA 0.429 4.778 4.350 -0.003 0.000 0.280 180 T C -1.244 173.446 174.700 -0.015 0.000 0.999 180 T CA -2.185 59.905 62.100 -0.016 0.000 0.983 180 T CB 1.302 70.161 68.868 -0.016 0.000 0.968 180 T HN 0.094 nan 8.240 nan 0.000 0.446 181 P HA 0.126 nan 4.420 nan 0.000 0.226 181 P C 0.205 177.498 177.300 -0.013 0.000 1.153 181 P CA 0.381 63.473 63.100 -0.013 0.000 0.777 181 P CB 0.350 32.042 31.700 -0.013 0.000 0.794 182 V N 0.026 119.932 119.914 -0.014 0.000 3.048 182 V HA 0.334 4.452 4.120 -0.003 0.000 0.303 182 V C -1.445 174.641 176.094 -0.014 0.000 1.214 182 V CA -1.092 61.200 62.300 -0.013 0.000 0.984 182 V CB 2.296 34.111 31.823 -0.012 0.000 1.054 182 V HN -0.151 nan 8.190 nan 0.000 0.430 183 N N 4.888 123.580 118.700 -0.013 0.000 2.470 183 N HA 0.446 5.184 4.740 -0.003 0.000 0.268 183 N C -0.730 174.773 175.510 -0.012 0.000 1.136 183 N CA 0.262 53.304 53.050 -0.013 0.000 0.961 183 N CB 1.064 39.543 38.487 -0.013 0.000 1.067 183 N HN 0.578 nan 8.380 nan 0.000 0.468 184 I N 3.283 123.847 120.570 -0.011 0.000 2.389 184 I HA 0.279 4.447 4.170 -0.003 0.000 0.288 184 I C -0.211 175.901 176.117 -0.008 0.000 0.999 184 I CA -0.715 60.578 61.300 -0.012 0.000 1.129 184 I CB 1.539 39.530 38.000 -0.014 0.000 1.288 184 I HN 0.158 nan 8.210 nan 0.000 0.444 185 I N 5.776 126.341 120.570 -0.009 0.000 2.297 185 I HA 0.324 4.493 4.170 -0.003 0.000 0.291 185 I C 0.923 177.036 176.117 -0.007 0.000 1.033 185 I CA 0.076 61.372 61.300 -0.006 0.000 1.253 185 I CB 0.576 38.571 38.000 -0.009 0.000 1.396 185 I HN 0.604 nan 8.210 nan 0.000 0.476 186 G N 5.791 114.589 108.800 -0.003 0.000 2.543 186 G HA2 0.320 4.279 3.960 -0.003 0.000 0.290 186 G HA3 0.320 4.279 3.960 -0.003 0.000 0.290 186 G C 0.932 175.832 174.900 -0.001 0.000 1.310 186 G CA -0.498 44.599 45.100 -0.003 0.000 1.025 186 G HN 0.574 nan 8.290 nan 0.000 0.502 187 R N 0.152 120.651 120.500 -0.001 0.000 2.159 187 R HA -0.140 4.199 4.340 -0.003 0.000 0.237 187 R C 2.439 178.742 176.300 0.006 0.000 1.131 187 R CA 1.402 57.502 56.100 0.001 0.000 0.982 187 R CB -0.188 30.113 30.300 0.002 0.000 0.868 187 R HN 0.721 nan 8.270 nan 0.000 0.453 188 N N 1.211 119.917 118.700 0.010 0.000 2.205 188 N HA -0.207 4.531 4.740 -0.003 0.000 0.186 188 N C 1.529 177.049 175.510 0.015 0.000 1.015 188 N CA 1.528 54.587 53.050 0.015 0.000 0.862 188 N CB -0.265 38.234 38.487 0.020 0.000 0.986 188 N HN 0.306 nan 8.380 nan 0.000 0.429 189 L N -0.260 120.970 121.223 0.012 0.000 2.470 189 L HA 0.219 4.557 4.340 -0.003 0.000 0.219 189 L C 2.439 179.313 176.870 0.006 0.000 1.071 189 L CA -0.006 54.842 54.840 0.013 0.000 0.850 189 L CB -0.100 41.966 42.059 0.013 0.000 1.040 189 L HN 0.005 nan 8.230 nan 0.000 0.475 190 L N 0.158 121.380 121.223 -0.002 0.000 2.083 190 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 190 L C 2.812 179.677 176.870 -0.008 0.000 1.083 190 L CA 1.936 56.769 54.840 -0.012 0.000 0.752 190 L CB -0.913 41.137 42.059 -0.014 0.000 0.899 190 L HN 0.441 nan 8.230 nan 0.000 0.433 191 T N -3.310 111.244 114.554 0.001 0.000 2.788 191 T HA -0.242 4.106 4.350 -0.003 0.000 0.268 191 T C 1.746 176.453 174.700 0.011 0.000 1.044 191 T CA 1.055 63.158 62.100 0.006 0.000 1.139 191 T CB -0.339 68.534 68.868 0.009 0.000 0.867 191 T HN 0.380 nan 8.240 nan 0.000 0.454 192 Q N 1.022 120.831 119.800 0.016 0.000 2.226 192 Q HA 0.069 4.407 4.340 -0.003 0.000 0.204 192 Q C 2.242 178.265 176.000 0.039 0.000 0.975 192 Q CA 1.330 57.149 55.803 0.026 0.000 0.866 192 Q CB -0.502 28.254 28.738 0.028 0.000 0.915 192 Q HN 0.866 nan 8.270 nan 0.000 0.440 193 I N -3.733 116.853 120.570 0.026 0.000 3.875 193 I HA 0.372 4.540 4.170 -0.003 0.000 0.329 193 I C 0.779 176.901 176.117 0.008 0.000 1.295 193 I CA -0.010 61.310 61.300 0.033 0.000 1.129 193 I CB -0.291 37.682 38.000 -0.045 0.000 1.008 193 I HN 0.046 nan 8.210 nan 0.000 0.413 197 L N 1.767 123.012 121.223 0.037 0.000 2.289 197 L HA 0.650 4.988 4.340 -0.003 0.000 0.285 197 L C -0.504 176.427 176.870 0.102 0.000 1.049 197 L CA -0.724 54.166 54.840 0.082 0.000 0.804 197 L CB 1.166 43.297 42.059 0.121 0.000 1.195 197 L HN 0.727 nan 8.230 nan 0.000 0.428 198 N N 3.525 122.300 118.700 0.125 0.000 2.310 198 N HA 0.730 5.468 4.740 -0.003 0.000 0.292 198 N C -1.197 174.426 175.510 0.189 0.000 1.049 198 N CA -0.460 52.629 53.050 0.066 0.000 0.849 198 N CB 2.021 40.514 38.487 0.008 0.000 1.532 198 N HN 0.391 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.931 119.950 -0.032 0.000 2.286 199 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 199 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 199 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574