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 3bxr_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD 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 0.009 0.000 1.155 101 P CA 0.000 63.115 63.100 0.025 0.000 0.800 101 P CB 0.000 31.719 31.700 0.032 0.000 0.726 102 Q N 0.611 120.421 119.800 0.016 0.000 2.340 102 Q HA 0.628 4.967 4.340 -0.002 0.000 0.268 102 Q C -1.218 174.793 176.000 0.019 0.000 1.031 102 Q CA -0.823 54.988 55.803 0.014 0.000 0.804 102 Q CB 1.277 30.028 28.738 0.022 0.000 1.286 102 Q HN 0.331 nan 8.270 nan 0.000 0.448 103 I N 3.883 124.459 120.570 0.010 0.000 2.418 103 I HA 0.229 4.398 4.170 -0.002 0.000 0.287 103 I C 0.633 176.754 176.117 0.007 0.000 1.008 103 I CA -0.370 60.940 61.300 0.016 0.000 1.104 103 I CB 1.290 39.293 38.000 0.005 0.000 1.264 103 I HN 0.780 nan 8.210 nan 0.000 0.438 104 T N 3.899 118.471 114.554 0.030 0.000 2.788 104 T HA 0.551 4.899 4.350 -0.002 0.000 0.280 104 T C 0.656 175.325 174.700 -0.052 0.000 0.984 104 T CA -0.514 61.578 62.100 -0.015 0.000 0.972 104 T CB 1.335 70.253 68.868 0.082 0.000 1.039 104 T HN 0.460 nan 8.240 nan 0.000 0.530 105 L N -0.321 120.783 121.223 -0.197 0.000 3.066 105 L HA 0.332 4.671 4.340 -0.002 0.000 0.265 105 L C 1.073 177.858 176.870 -0.142 0.000 1.232 105 L CA -0.573 54.169 54.840 -0.163 0.000 1.031 105 L CB -0.232 41.708 42.059 -0.198 0.000 1.379 105 L HN 0.764 nan 8.230 nan 0.000 0.563 106 W N 1.806 123.097 121.300 -0.016 0.000 2.374 106 W HA -0.105 4.553 4.660 -0.004 0.000 0.288 106 W C 1.299 177.809 176.519 -0.015 0.000 1.218 106 W CA 0.504 57.840 57.345 -0.015 0.000 1.245 106 W CB 0.212 29.665 29.460 -0.011 0.000 1.126 106 W HN 0.137 nan 8.180 nan 0.000 0.545 107 K N -0.577 119.943 120.400 0.200 0.000 2.433 107 K HA 0.545 4.863 4.320 -0.002 0.000 0.252 107 K C -0.422 176.211 176.600 0.056 0.000 1.015 107 K CA -1.105 55.248 56.287 0.110 0.000 0.860 107 K CB 0.915 33.474 32.500 0.098 0.000 1.359 107 K HN -0.295 nan 8.250 nan 0.000 0.452 108 R N 1.486 122.006 120.500 0.034 0.000 2.538 108 R HA 0.046 4.384 4.340 -0.002 0.000 0.282 108 R C -1.876 174.432 176.300 0.014 0.000 1.009 108 R CA -1.038 55.071 56.100 0.014 0.000 1.063 108 R CB -0.110 30.195 30.300 0.008 0.000 0.945 108 R HN 0.467 nan 8.270 nan 0.000 0.414 109 P HA 0.043 nan 4.420 nan 0.000 0.244 109 P C -0.708 176.593 177.300 0.001 0.000 1.769 109 P CA 0.243 63.344 63.100 0.003 0.000 1.102 109 P CB 0.132 31.826 31.700 -0.009 0.000 1.937 110 L N 3.297 124.524 121.223 0.007 0.000 2.292 110 L HA 0.494 4.833 4.340 -0.002 0.000 0.284 110 L C 0.906 177.780 176.870 0.007 0.000 1.065 110 L CA -0.754 54.089 54.840 0.005 0.000 0.806 110 L CB 1.554 43.617 42.059 0.006 0.000 1.175 110 L HN 0.127 nan 8.230 nan 0.000 0.431 111 V N -0.624 119.293 119.914 0.004 0.000 3.160 111 V HA 0.602 4.721 4.120 -0.002 0.000 0.310 111 V C -0.148 175.950 176.094 0.008 0.000 1.181 111 V CA -0.682 61.623 62.300 0.008 0.000 1.047 111 V CB 1.963 33.790 31.823 0.008 0.000 1.068 111 V HN 0.625 nan 8.190 nan 0.000 0.441 112 T N 3.824 118.385 114.554 0.012 0.000 2.856 112 T HA 0.701 5.050 4.350 -0.002 0.000 0.292 112 T C -0.005 174.703 174.700 0.013 0.000 0.980 112 T CA 0.159 62.265 62.100 0.010 0.000 1.091 112 T CB 0.510 69.385 68.868 0.011 0.000 0.936 112 T HN 0.973 nan 8.240 nan 0.000 0.503 113 I N 0.033 120.607 120.570 0.007 0.000 3.002 113 I HA 0.814 4.983 4.170 -0.002 0.000 0.310 113 I C -0.612 175.506 176.117 0.002 0.000 1.087 113 I CA -1.601 59.703 61.300 0.007 0.000 1.017 113 I CB 2.402 40.403 38.000 0.003 0.000 1.226 113 I HN 0.429 nan 8.210 nan 0.000 0.443 114 R N 4.093 124.594 120.500 0.002 0.000 2.476 114 R HA 0.776 5.115 4.340 -0.002 0.000 0.305 114 R C -1.945 174.349 176.300 -0.010 0.000 0.965 114 R CA -0.616 55.481 56.100 -0.005 0.000 0.867 114 R CB 1.876 32.175 30.300 -0.001 0.000 1.176 114 R HN 0.920 nan 8.270 nan 0.000 0.447 115 I N 2.993 123.550 120.570 -0.021 0.000 2.692 115 I HA 0.393 4.562 4.170 -0.002 0.000 0.293 115 I C 0.356 176.446 176.117 -0.044 0.000 1.200 115 I CA -0.008 61.273 61.300 -0.032 0.000 1.036 115 I CB 2.110 40.085 38.000 -0.041 0.000 1.258 115 I HN 0.890 nan 8.210 nan 0.000 0.421 116 G N 4.618 113.389 108.800 -0.049 0.000 2.321 116 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.287 116 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.287 116 G C 1.068 175.945 174.900 -0.038 0.000 1.018 116 G CA 0.710 45.777 45.100 -0.055 0.000 0.855 116 G HN 2.143 nan 8.290 nan 0.000 0.507 117 G N -2.169 106.615 108.800 -0.026 0.000 2.205 117 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.261 117 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.261 117 G C 0.278 175.167 174.900 -0.019 0.000 0.980 117 G CA 1.137 46.226 45.100 -0.019 0.000 0.632 117 G HN 1.181 nan 8.290 nan 0.000 0.533 118 Q N -0.370 119.416 119.800 -0.024 0.000 2.266 118 Q HA 0.719 5.058 4.340 -0.002 0.000 0.261 118 Q C 0.009 175.998 176.000 -0.018 0.000 0.985 118 Q CA -0.772 55.018 55.803 -0.021 0.000 0.873 118 Q CB 1.983 30.704 28.738 -0.028 0.000 1.306 118 Q HN 0.309 nan 8.270 nan 0.000 0.447 119 L N 2.203 123.418 121.223 -0.013 0.000 2.292 119 L HA 0.489 4.828 4.340 -0.002 0.000 0.284 119 L C -0.192 176.672 176.870 -0.011 0.000 1.065 119 L CA -0.179 54.655 54.840 -0.009 0.000 0.806 119 L CB 0.805 42.860 42.059 -0.005 0.000 1.175 119 L HN 0.480 nan 8.230 nan 0.000 0.431 120 K N 2.028 122.422 120.400 -0.010 0.000 2.509 120 K HA 0.461 4.780 4.320 -0.002 0.000 0.266 120 K C -1.281 175.315 176.600 -0.007 0.000 0.987 120 K CA -1.028 55.252 56.287 -0.011 0.000 0.868 120 K CB 2.353 34.842 32.500 -0.017 0.000 1.421 120 K HN 0.317 nan 8.250 nan 0.000 0.444 121 E N 0.847 121.043 120.200 -0.007 0.000 2.191 121 E HA 0.572 4.921 4.350 -0.002 0.000 0.278 121 E C -1.114 175.482 176.600 -0.006 0.000 0.972 121 E CA -0.477 55.921 56.400 -0.004 0.000 0.804 121 E CB 1.920 31.619 29.700 -0.003 0.000 1.110 121 E HN 0.658 nan 8.360 nan 0.000 0.394 122 A N 2.548 125.365 122.820 -0.005 0.000 2.498 122 A HA 0.559 4.878 4.320 -0.002 0.000 0.298 122 A C -1.392 176.188 177.584 -0.006 0.000 1.075 122 A CA -0.737 51.295 52.037 -0.007 0.000 0.714 122 A CB 1.209 20.204 19.000 -0.008 0.000 1.299 122 A HN 0.434 nan 8.150 nan 0.000 0.407 123 L N 1.769 122.986 121.223 -0.009 0.000 2.265 123 L HA 0.476 4.815 4.340 -0.002 0.000 0.288 123 L C -0.625 176.237 176.870 -0.013 0.000 1.058 123 L CA -0.183 54.651 54.840 -0.010 0.000 0.809 123 L CB 0.423 42.474 42.059 -0.012 0.000 1.179 123 L HN 0.578 nan 8.230 nan 0.000 0.429 124 L N 5.615 126.830 121.223 -0.014 0.000 2.485 124 L HA 0.211 4.550 4.340 -0.002 0.000 0.279 124 L C 0.107 176.965 176.870 -0.020 0.000 1.124 124 L CA 0.045 54.874 54.840 -0.018 0.000 0.888 124 L CB -0.211 41.835 42.059 -0.021 0.000 1.217 124 L HN 0.641 nan 8.230 nan 0.000 0.464 125 N N 1.975 120.664 118.700 -0.019 0.000 2.626 125 N HA 0.088 4.827 4.740 -0.002 0.000 0.242 125 N C 0.968 176.466 175.510 -0.020 0.000 1.005 125 N CA -0.298 52.740 53.050 -0.021 0.000 0.905 125 N CB 1.341 39.816 38.487 -0.021 0.000 1.128 125 N HN 0.577 nan 8.380 nan 0.000 0.512 126 T N -1.055 113.487 114.554 -0.021 0.000 3.072 126 T HA 0.011 4.360 4.350 -0.002 0.000 0.266 126 T C 1.438 176.127 174.700 -0.017 0.000 1.127 126 T CA 0.786 62.876 62.100 -0.016 0.000 1.107 126 T CB -0.058 68.802 68.868 -0.014 0.000 0.910 126 T HN 0.346 nan 8.240 nan 0.000 0.513 127 G N 0.360 109.146 108.800 -0.023 0.000 3.233 127 G HA2 0.556 4.514 3.960 -0.002 0.000 0.227 127 G HA3 0.556 4.514 3.960 -0.002 0.000 0.227 127 G C 0.268 175.152 174.900 -0.027 0.000 1.175 127 G CA -0.027 45.057 45.100 -0.026 0.000 0.781 127 G HN 0.800 nan 8.290 nan 0.000 0.542 128 A N 0.172 122.978 122.820 -0.022 0.000 2.318 128 A HA 0.566 4.885 4.320 -0.002 0.000 0.317 128 A C 0.453 178.030 177.584 -0.013 0.000 1.159 128 A CA -0.512 51.512 52.037 -0.022 0.000 0.799 128 A CB 1.169 20.156 19.000 -0.022 0.000 1.194 128 A HN 0.009 nan 8.150 nan 0.000 0.479 129 D N 0.820 121.213 120.400 -0.010 0.000 2.144 129 D HA -0.031 4.608 4.640 -0.002 0.000 0.200 129 D C -0.023 176.281 176.300 0.006 0.000 0.978 129 D CA 1.562 55.562 54.000 0.000 0.000 0.833 129 D CB 0.276 41.079 40.800 0.005 0.000 0.961 129 D HN 0.614 nan 8.370 nan 0.000 0.470 130 D N -0.694 119.709 120.400 0.005 0.000 2.414 130 D HA 0.280 4.918 4.640 -0.002 0.000 0.241 130 D C -0.328 175.977 176.300 0.008 0.000 1.008 130 D CA -0.321 53.687 54.000 0.013 0.000 1.001 130 D CB 1.456 42.269 40.800 0.021 0.000 1.277 130 D HN -0.277 nan 8.370 nan 0.000 0.538 131 T N 0.519 115.082 114.554 0.016 0.000 2.767 131 T HA 0.462 4.811 4.350 -0.002 0.000 0.284 131 T C -0.239 174.470 174.700 0.014 0.000 0.973 131 T CA -0.490 61.617 62.100 0.011 0.000 0.996 131 T CB 0.846 69.723 68.868 0.015 0.000 0.927 131 T HN 0.025 nan 8.240 nan 0.000 0.456 132 V N 5.526 125.442 119.914 0.003 0.000 2.483 132 V HA 0.531 4.649 4.120 -0.002 0.000 0.297 132 V C -0.260 175.829 176.094 -0.008 0.000 1.027 132 V CA -0.859 61.442 62.300 0.002 0.000 0.855 132 V CB 1.550 33.370 31.823 -0.005 0.000 0.995 132 V HN 0.789 nan 8.190 nan 0.000 0.424 133 I N 2.366 122.929 120.570 -0.013 0.000 2.562 133 I HA 0.458 4.627 4.170 -0.002 0.000 0.301 133 I C 0.390 176.488 176.117 -0.032 0.000 1.003 133 I CA -0.803 60.481 61.300 -0.026 0.000 1.127 133 I CB 2.009 39.986 38.000 -0.038 0.000 1.304 133 I HN 0.543 nan 8.210 nan 0.000 0.446 134 E N 3.258 123.439 120.200 -0.032 0.000 2.437 134 E HA -0.081 4.267 4.350 -0.002 0.000 0.263 134 E C -0.232 176.342 176.600 -0.044 0.000 1.030 134 E CA 0.069 56.449 56.400 -0.033 0.000 0.934 134 E CB 0.561 30.244 29.700 -0.028 0.000 0.943 134 E HN 0.424 nan 8.360 nan 0.000 0.444 135 E N 2.706 122.880 120.200 -0.043 0.000 2.966 135 E HA -0.142 4.207 4.350 -0.002 0.000 0.254 135 E C -0.615 175.951 176.600 -0.058 0.000 0.923 135 E CA 0.926 57.294 56.400 -0.053 0.000 0.960 135 E CB -0.165 29.509 29.700 -0.044 0.000 0.901 135 E HN 0.406 nan 8.360 nan 0.000 0.525 136 M N 4.994 124.547 119.600 -0.078 0.000 2.322 136 M HA 0.273 4.751 4.480 -0.002 0.000 0.286 136 M C -0.933 175.306 176.300 -0.102 0.000 1.111 136 M CA -0.770 54.478 55.300 -0.086 0.000 0.941 136 M CB 1.667 34.204 32.600 -0.104 0.000 1.671 136 M HN 0.331 nan 8.290 nan 0.000 0.470 137 N N 4.090 122.746 118.700 -0.073 0.000 3.127 137 N HA 0.154 4.893 4.740 -0.002 0.000 0.317 137 N C -1.161 174.303 175.510 -0.078 0.000 1.242 137 N CA -0.043 52.974 53.050 -0.056 0.000 1.203 137 N CB -0.403 38.068 38.487 -0.026 0.000 1.462 137 N HN 0.583 nan 8.380 nan 0.000 0.546 138 L N 2.396 123.520 121.223 -0.165 0.000 2.410 138 L HA 0.400 4.739 4.340 -0.002 0.000 0.273 138 L C -1.800 174.989 176.870 -0.134 0.000 1.152 138 L CA -1.283 53.401 54.840 -0.258 0.000 0.855 138 L CB 0.268 41.965 42.059 -0.604 0.000 1.129 138 L HN 0.329 nan 8.230 nan 0.000 0.463 139 P HA 0.586 nan 4.420 nan 0.000 0.278 139 P C -0.497 176.918 177.300 0.192 0.000 1.266 139 P CA -0.168 62.984 63.100 0.085 0.000 0.807 139 P CB 1.335 33.066 31.700 0.052 0.000 1.094 140 G N -1.889 107.078 108.800 0.278 0.000 2.440 140 G HA2 0.380 4.338 3.960 -0.002 0.000 0.684 140 G HA3 0.380 4.338 3.960 -0.002 0.000 0.684 140 G C -0.757 174.373 174.900 0.383 0.000 1.309 140 G CA -0.295 45.001 45.100 0.328 0.000 0.931 140 G HN 0.633 nan 8.290 nan 0.000 0.612 141 K N 0.155 120.684 120.400 0.214 0.000 2.185 141 K HA 0.776 5.095 4.320 -0.002 0.000 0.271 141 K C 0.364 176.966 176.600 0.003 0.000 1.013 141 K CA 0.591 56.913 56.287 0.057 0.000 0.943 141 K CB 0.757 33.245 32.500 -0.020 0.000 0.998 141 K HN 1.921 nan 8.250 nan 0.000 0.468 142 W N -2.165 118.959 121.300 -0.294 0.000 3.042 142 W HA 0.751 5.410 4.660 -0.000 0.000 0.342 142 W C -0.558 175.806 176.519 -0.258 0.000 1.240 142 W CA -0.651 56.404 57.345 -0.483 0.000 1.166 142 W CB 0.476 29.337 29.460 -0.998 0.000 1.469 142 W HN 0.864 nan 8.180 nan 0.000 0.579 143 K N 2.017 122.465 120.400 0.080 0.000 2.371 143 K HA 0.693 5.012 4.320 -0.002 0.000 0.251 143 K C -2.937 173.833 176.600 0.283 0.000 0.934 143 K CA -1.646 54.646 56.287 0.007 0.000 0.798 143 K CB 1.304 33.794 32.500 -0.017 0.000 1.204 143 K HN 0.363 nan 8.250 nan 0.000 0.427 144 P HA 0.331 nan 4.420 nan 0.000 0.275 144 P C -1.048 176.347 177.300 0.158 0.000 1.228 144 P CA -0.119 63.165 63.100 0.307 0.000 0.786 144 P CB 0.993 32.834 31.700 0.236 0.000 0.927 145 K N 2.091 122.574 120.400 0.139 0.000 2.532 145 K HA 0.553 4.872 4.320 -0.002 0.000 0.265 145 K C -1.185 175.480 176.600 0.110 0.000 0.948 145 K CA -0.769 55.581 56.287 0.105 0.000 0.842 145 K CB 1.617 34.176 32.500 0.098 0.000 1.392 145 K HN 0.334 nan 8.250 nan 0.000 0.436 146 M N 4.849 124.525 119.600 0.128 0.000 2.321 146 M HA 0.440 4.919 4.480 -0.002 0.000 0.315 146 M C -0.487 176.000 176.300 0.313 0.000 1.052 146 M CA -0.732 54.688 55.300 0.200 0.000 0.936 146 M CB 1.131 33.822 32.600 0.151 0.000 1.639 146 M HN 0.602 nan 8.290 nan 0.000 0.433 147 I N -0.479 120.258 120.570 0.278 0.000 2.646 147 I HA 0.962 5.130 4.170 -0.002 0.000 0.299 147 I C 0.049 176.023 176.117 -0.237 0.000 1.036 147 I CA -0.869 60.499 61.300 0.114 0.000 1.074 147 I CB 2.265 40.278 38.000 0.023 0.000 1.258 147 I HN 0.651 nan 8.210 nan 0.000 0.430 148 G N 2.629 110.985 108.800 -0.740 0.000 2.379 148 G HA2 0.691 4.649 3.960 -0.002 0.000 0.327 148 G HA3 0.691 4.649 3.960 -0.002 0.000 0.327 148 G C -0.450 174.113 174.900 -0.562 0.000 1.145 148 G CA -0.612 43.696 45.100 -1.320 0.000 0.905 148 G HN 1.047 nan 8.290 nan 0.000 0.466 149 G N 0.330 108.883 108.800 -0.412 0.000 3.108 149 G HA2 0.442 4.400 3.960 -0.002 0.000 0.268 149 G HA3 0.442 4.400 3.960 -0.002 0.000 0.268 149 G C 0.640 175.439 174.900 -0.169 0.000 1.361 149 G CA -0.671 44.299 45.100 -0.217 0.000 1.047 149 G HN 0.406 nan 8.290 nan 0.000 0.540 150 I N 0.697 121.205 120.570 -0.103 0.000 2.264 150 I HA -0.031 4.138 4.170 -0.002 0.000 0.248 150 I C 2.615 178.699 176.117 -0.054 0.000 1.111 150 I CA 2.040 63.298 61.300 -0.070 0.000 1.382 150 I CB -0.123 37.848 38.000 -0.049 0.000 1.060 150 I HN 0.517 nan 8.210 nan 0.000 0.418 151 G N -1.276 107.493 108.800 -0.052 0.000 3.088 151 G HA2 0.510 4.469 3.960 -0.002 0.000 0.217 151 G HA3 0.510 4.469 3.960 -0.002 0.000 0.217 151 G C 0.657 175.551 174.900 -0.010 0.000 1.159 151 G CA 0.517 45.602 45.100 -0.025 0.000 0.760 151 G HN 0.705 nan 8.290 nan 0.000 0.550 152 G N -0.977 107.797 108.800 -0.043 0.000 2.320 152 G HA2 0.247 4.206 3.960 -0.002 0.000 0.274 152 G HA3 0.247 4.206 3.960 -0.002 0.000 0.274 152 G C -1.376 173.482 174.900 -0.070 0.000 1.324 152 G CA -1.135 43.980 45.100 0.025 0.000 0.957 152 G HN 0.074 nan 8.290 nan 0.000 0.481 153 F N 0.671 120.623 119.950 0.004 0.000 2.432 153 F HA 0.824 5.350 4.527 -0.001 0.000 0.329 153 F C 1.046 176.849 175.800 0.005 0.000 1.076 153 F CA -0.362 57.642 58.000 0.005 0.000 1.018 153 F CB 1.758 40.763 39.000 0.007 0.000 1.201 153 F HN 0.604 nan 8.300 nan 0.000 0.489 154 I N -1.221 119.451 120.570 0.171 0.000 2.969 154 I HA 0.572 4.741 4.170 -0.002 0.000 0.307 154 I C -1.451 174.733 176.117 0.111 0.000 1.149 154 I CA -1.220 60.142 61.300 0.103 0.000 1.008 154 I CB 2.390 40.413 38.000 0.039 0.000 1.232 154 I HN 0.391 nan 8.210 nan 0.000 0.435 155 K N 3.565 124.010 120.400 0.075 0.000 2.172 155 K HA 0.671 4.990 4.320 -0.002 0.000 0.276 155 K C -0.607 176.011 176.600 0.030 0.000 1.013 155 K CA -0.690 55.636 56.287 0.065 0.000 0.913 155 K CB 2.033 34.565 32.500 0.054 0.000 1.055 155 K HN 0.594 nan 8.250 nan 0.000 0.461 156 V N -0.655 119.278 119.914 0.031 0.000 3.160 156 V HA 0.562 4.680 4.120 -0.002 0.000 0.310 156 V C -0.930 175.142 176.094 -0.037 0.000 1.181 156 V CA -1.408 60.886 62.300 -0.010 0.000 1.047 156 V CB 1.942 33.776 31.823 0.019 0.000 1.068 156 V HN 0.686 nan 8.190 nan 0.000 0.441 157 R N 1.431 121.853 120.500 -0.130 0.000 2.294 157 R HA 0.493 4.832 4.340 -0.002 0.000 0.319 157 R C -0.720 175.564 176.300 -0.026 0.000 0.984 157 R CA -0.458 55.493 56.100 -0.248 0.000 0.861 157 R CB 1.879 31.676 30.300 -0.839 0.000 1.104 157 R HN 0.891 nan 8.270 nan 0.000 0.451 158 Q N 3.509 123.344 119.800 0.059 0.000 2.331 158 Q HA 0.199 4.538 4.340 -0.002 0.000 0.257 158 Q C -1.424 174.577 176.000 0.002 0.000 0.957 158 Q CA -0.408 55.443 55.803 0.080 0.000 0.923 158 Q CB 0.689 29.481 28.738 0.091 0.000 1.212 158 Q HN 0.500 nan 8.270 nan 0.000 0.443 159 Y N 2.295 122.665 120.300 0.117 0.000 2.341 159 Y HA 0.326 4.874 4.550 -0.003 0.000 0.337 159 Y C -0.138 175.808 175.900 0.078 0.000 1.014 159 Y CA -0.714 57.456 58.100 0.117 0.000 1.111 159 Y CB 1.512 40.021 38.460 0.082 0.000 1.194 159 Y HN 0.581 nan 8.280 nan 0.000 0.462 160 D N 2.260 122.780 120.400 0.200 0.000 2.268 160 D HA 0.170 4.809 4.640 -0.002 0.000 0.249 160 D C -0.338 176.032 176.300 0.117 0.000 1.008 160 D CA -0.294 53.783 54.000 0.129 0.000 0.939 160 D CB 1.241 42.091 40.800 0.083 0.000 1.170 160 D HN 0.462 nan 8.370 nan 0.000 0.468 161 Q N 0.253 120.103 119.800 0.083 0.000 2.451 161 Q HA -0.167 4.172 4.340 -0.002 0.000 0.305 161 Q C -0.607 175.431 176.000 0.064 0.000 1.345 161 Q CA 0.653 56.494 55.803 0.064 0.000 0.854 161 Q CB -1.076 27.695 28.738 0.055 0.000 1.162 161 Q HN 0.401 nan 8.270 nan 0.000 0.440 162 I N 1.195 121.803 120.570 0.064 0.000 2.315 162 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 162 I C -1.869 174.263 176.117 0.025 0.000 1.006 162 I CA -2.422 58.903 61.300 0.042 0.000 1.265 162 I CB 0.936 38.956 38.000 0.033 0.000 1.387 162 I HN -0.131 nan 8.210 nan 0.000 0.475 163 P HA 0.208 nan 4.420 nan 0.000 0.271 163 P C -0.778 176.526 177.300 0.007 0.000 1.216 163 P CA -0.048 63.060 63.100 0.013 0.000 0.771 163 P CB 0.833 32.539 31.700 0.010 0.000 0.864 164 V N 3.012 122.933 119.914 0.012 0.000 2.567 164 V HA 0.249 4.368 4.120 -0.002 0.000 0.298 164 V C -0.152 175.954 176.094 0.020 0.000 1.047 164 V CA -0.570 61.736 62.300 0.010 0.000 0.880 164 V CB 1.760 33.589 31.823 0.010 0.000 1.009 164 V HN 0.470 nan 8.190 nan 0.000 0.429 165 E N 4.280 124.492 120.200 0.019 0.000 2.174 165 E HA 0.694 5.043 4.350 -0.002 0.000 0.282 165 E C -1.069 175.555 176.600 0.040 0.000 0.992 165 E CA -0.344 56.076 56.400 0.033 0.000 0.803 165 E CB 1.305 31.018 29.700 0.022 0.000 1.090 165 E HN 0.616 nan 8.360 nan 0.000 0.396 169 H N 1.622 120.693 119.070 0.003 0.000 2.552 169 H HA 0.306 4.861 4.556 -0.002 0.000 0.311 169 H C -0.271 175.059 175.328 0.003 0.000 1.071 169 H CA -0.165 55.885 56.048 0.003 0.000 1.307 169 H CB 1.378 31.142 29.762 0.004 0.000 1.416 169 H HN 0.041 nan 8.280 nan 0.000 0.464 170 K N 2.139 122.580 120.400 0.068 0.000 2.322 170 K HA 0.474 4.793 4.320 -0.002 0.000 0.283 170 K C -0.326 176.307 176.600 0.055 0.000 1.042 170 K CA -0.270 56.044 56.287 0.046 0.000 0.958 170 K CB 0.996 33.507 32.500 0.017 0.000 0.984 170 K HN 0.600 nan 8.250 nan 0.000 0.473 171 A N 3.383 126.229 122.820 0.044 0.000 2.532 171 A HA 0.827 5.145 4.320 -0.002 0.000 0.290 171 A C -1.449 176.152 177.584 0.029 0.000 1.143 171 A CA -0.814 51.246 52.037 0.038 0.000 0.728 171 A CB 1.372 20.395 19.000 0.037 0.000 1.317 171 A HN 0.762 nan 8.150 nan 0.000 0.414 172 I N -0.093 120.494 120.570 0.028 0.000 2.685 172 I HA 0.634 4.803 4.170 -0.002 0.000 0.289 172 I C -0.248 175.888 176.117 0.032 0.000 1.292 172 I CA 0.438 61.755 61.300 0.028 0.000 1.050 172 I CB 1.644 39.660 38.000 0.027 0.000 1.301 172 I HN 1.371 nan 8.210 nan 0.000 0.425 173 G N 3.830 112.652 108.800 0.037 0.000 2.435 173 G HA2 0.275 4.234 3.960 -0.002 0.000 0.296 173 G HA3 0.275 4.234 3.960 -0.002 0.000 0.296 173 G C -1.295 173.639 174.900 0.057 0.000 1.240 173 G CA -0.453 44.672 45.100 0.043 0.000 0.872 173 G HN 0.428 nan 8.290 nan 0.000 0.480 174 T N 0.600 115.189 114.554 0.059 0.000 2.814 174 T HA 0.505 4.854 4.350 -0.002 0.000 0.297 174 T C -0.246 174.501 174.700 0.079 0.000 0.956 174 T CA 0.089 62.236 62.100 0.079 0.000 1.123 174 T CB 1.201 70.111 68.868 0.070 0.000 0.902 174 T HN 0.546 nan 8.240 nan 0.000 0.528 175 V N 5.385 125.366 119.914 0.112 0.000 2.487 175 V HA 0.433 4.552 4.120 -0.002 0.000 0.298 175 V C -0.190 175.992 176.094 0.148 0.000 1.028 175 V CA -0.896 61.460 62.300 0.093 0.000 0.860 175 V CB 1.656 33.510 31.823 0.050 0.000 0.991 175 V HN 0.723 nan 8.190 nan 0.000 0.427 176 L N 5.084 126.367 121.223 0.099 0.000 2.309 176 L HA 0.684 5.022 4.340 -0.002 0.000 0.282 176 L C -0.613 176.301 176.870 0.073 0.000 1.036 176 L CA -0.792 54.111 54.840 0.105 0.000 0.806 176 L CB 1.808 43.905 42.059 0.064 0.000 1.220 176 L HN 0.322 nan 8.230 nan 0.000 0.429 177 V N 1.969 121.933 119.914 0.084 0.000 2.448 177 V HA 0.920 5.039 4.120 -0.002 0.000 0.295 177 V C 0.354 176.431 176.094 -0.029 0.000 1.025 177 V CA -0.237 62.072 62.300 0.016 0.000 0.859 177 V CB 1.397 33.228 31.823 0.013 0.000 0.988 177 V HN 1.001 nan 8.190 nan 0.000 0.431 178 G N 5.086 113.865 108.800 -0.034 0.000 2.488 178 G HA2 0.543 4.502 3.960 -0.002 0.000 0.301 178 G HA3 0.543 4.502 3.960 -0.002 0.000 0.301 178 G C -3.388 171.493 174.900 -0.031 0.000 1.339 178 G CA -0.784 44.293 45.100 -0.039 0.000 0.803 178 G HN 0.439 nan 8.290 nan 0.000 0.482 179 P HA 0.332 nan 4.420 nan 0.000 0.280 179 P C -0.589 176.701 177.300 -0.017 0.000 1.300 179 P CA 0.416 63.504 63.100 -0.020 0.000 0.785 179 P CB 1.170 32.861 31.700 -0.015 0.000 0.874 180 T N 4.039 118.582 114.554 -0.019 0.000 2.952 180 T HA 0.425 4.773 4.350 -0.002 0.000 0.305 180 T C -2.027 172.662 174.700 -0.017 0.000 1.064 180 T CA -2.211 59.877 62.100 -0.018 0.000 1.008 180 T CB 1.799 70.655 68.868 -0.020 0.000 1.078 180 T HN 0.082 nan 8.240 nan 0.000 0.459 181 P HA 0.080 nan 4.420 nan 0.000 0.226 181 P C 0.245 177.537 177.300 -0.014 0.000 1.153 181 P CA 0.610 63.702 63.100 -0.014 0.000 0.777 181 P CB -0.060 31.633 31.700 -0.013 0.000 0.794 182 V N -3.776 116.128 119.914 -0.015 0.000 2.808 182 V HA 0.500 4.619 4.120 -0.002 0.000 0.308 182 V C -0.716 175.368 176.094 -0.016 0.000 1.099 182 V CA -1.424 60.867 62.300 -0.015 0.000 0.920 182 V CB 1.689 33.504 31.823 -0.014 0.000 1.014 182 V HN -0.210 nan 8.190 nan 0.000 0.425 183 N N 3.134 121.824 118.700 -0.015 0.000 2.497 183 N HA 0.526 5.265 4.740 -0.002 0.000 0.268 183 N C -0.751 174.750 175.510 -0.014 0.000 1.171 183 N CA 0.191 53.231 53.050 -0.016 0.000 0.948 183 N CB 1.548 40.025 38.487 -0.016 0.000 1.069 183 N HN 0.761 nan 8.380 nan 0.000 0.460 184 I N 2.940 123.502 120.570 -0.014 0.000 2.418 184 I HA 0.349 4.518 4.170 -0.002 0.000 0.287 184 I C -0.034 176.077 176.117 -0.010 0.000 1.008 184 I CA -0.595 60.697 61.300 -0.013 0.000 1.104 184 I CB 1.524 39.514 38.000 -0.016 0.000 1.264 184 I HN 0.233 nan 8.210 nan 0.000 0.438 185 I N 5.696 126.260 120.570 -0.010 0.000 2.304 185 I HA 0.382 4.550 4.170 -0.002 0.000 0.291 185 I C 0.866 176.978 176.117 -0.008 0.000 1.018 185 I CA -0.072 61.224 61.300 -0.007 0.000 1.260 185 I CB 1.220 39.216 38.000 -0.008 0.000 1.390 185 I HN 0.624 nan 8.210 nan 0.000 0.475 186 G N 4.789 113.586 108.800 -0.004 0.000 2.535 186 G HA2 0.325 4.283 3.960 -0.002 0.000 0.303 186 G HA3 0.325 4.283 3.960 -0.002 0.000 0.303 186 G C 0.711 175.609 174.900 -0.002 0.000 1.237 186 G CA -0.569 44.528 45.100 -0.004 0.000 0.986 186 G HN 0.615 nan 8.290 nan 0.000 0.494 187 R N 0.135 120.634 120.500 -0.002 0.000 2.159 187 R HA -0.141 4.197 4.340 -0.002 0.000 0.237 187 R C 2.352 178.655 176.300 0.004 0.000 1.131 187 R CA 1.432 57.532 56.100 -0.000 0.000 0.982 187 R CB -0.154 30.146 30.300 0.001 0.000 0.868 187 R HN 0.709 nan 8.270 nan 0.000 0.453 188 N N 1.170 119.876 118.700 0.009 0.000 2.223 188 N HA -0.189 4.550 4.740 -0.002 0.000 0.185 188 N C 1.514 177.032 175.510 0.014 0.000 1.016 188 N CA 1.427 54.485 53.050 0.014 0.000 0.863 188 N CB -0.209 38.291 38.487 0.020 0.000 0.983 188 N HN 0.307 nan 8.380 nan 0.000 0.429 189 L N -0.263 120.966 121.223 0.010 0.000 2.470 189 L HA 0.228 4.566 4.340 -0.002 0.000 0.219 189 L C 2.386 179.257 176.870 0.002 0.000 1.071 189 L CA -0.005 54.841 54.840 0.010 0.000 0.850 189 L CB -0.115 41.951 42.059 0.011 0.000 1.040 189 L HN -0.017 nan 8.230 nan 0.000 0.475 190 L N 0.259 121.479 121.223 -0.005 0.000 2.083 190 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 190 L C 2.798 179.659 176.870 -0.015 0.000 1.083 190 L CA 1.943 56.773 54.840 -0.017 0.000 0.752 190 L CB -0.928 41.120 42.059 -0.017 0.000 0.899 190 L HN 0.440 nan 8.230 nan 0.000 0.433 191 T N -3.561 110.990 114.554 -0.005 0.000 2.867 191 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 191 T C 1.747 176.449 174.700 0.003 0.000 1.057 191 T CA 0.902 63.001 62.100 -0.002 0.000 1.136 191 T CB -0.272 68.599 68.868 0.004 0.000 0.874 191 T HN 0.378 nan 8.240 nan 0.000 0.466 192 Q N 0.966 120.771 119.800 0.008 0.000 2.224 192 Q HA 0.077 4.416 4.340 -0.002 0.000 0.203 192 Q C 2.209 178.225 176.000 0.026 0.000 0.970 192 Q CA 1.273 57.087 55.803 0.019 0.000 0.865 192 Q CB -0.436 28.317 28.738 0.024 0.000 0.922 192 Q HN 0.849 nan 8.270 nan 0.000 0.445 193 I N -3.622 116.950 120.570 0.004 0.000 3.861 193 I HA 0.367 4.535 4.170 -0.002 0.000 0.329 193 I C 0.738 176.824 176.117 -0.052 0.000 1.321 193 I CA -0.001 61.290 61.300 -0.015 0.000 1.126 193 I CB -0.379 37.564 38.000 -0.096 0.000 1.018 193 I HN 0.047 nan 8.210 nan 0.000 0.407 197 L N 1.482 122.725 121.223 0.032 0.000 2.309 197 L HA 0.697 5.035 4.340 -0.002 0.000 0.282 197 L C -0.624 176.305 176.870 0.099 0.000 1.036 197 L CA -0.813 54.073 54.840 0.076 0.000 0.806 197 L CB 1.402 43.530 42.059 0.115 0.000 1.220 197 L HN 0.735 nan 8.230 nan 0.000 0.429 198 N N 3.183 121.965 118.700 0.137 0.000 2.310 198 N HA 0.735 5.473 4.740 -0.002 0.000 0.292 198 N C -1.227 174.431 175.510 0.246 0.000 1.049 198 N CA -0.466 52.645 53.050 0.102 0.000 0.849 198 N CB 2.043 40.550 38.487 0.034 0.000 1.532 198 N HN 0.401 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.930 119.950 -0.033 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 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